============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 41 rings ring int. center anis. iso. PHE 3 1.000 46.384 17.372 -16.520 -99.200 -91.000 PHE 5 1.000 50.809 18.695 -10.786 -99.200 -91.000 PHE 27 1.000 29.212 6.706 8.937 -99.200 -91.000 HIS 39 0.900 30.697 15.209 20.663 -99.200 -91.000 TYR 44 0.840 33.239 11.094 15.469 -99.200 -91.000 HIS 48 0.900 37.771 10.681 17.942 -99.200 -91.000 TYR 65 0.840 55.731 7.666 20.645 -99.200 -91.000 PHE 69 1.000 42.342 11.508 14.947 -99.200 -91.000 PHE 78 1.000 53.929 26.586 13.012 -99.200 -91.000 TYR 94 0.840 61.541 26.226 17.472 -99.200 -91.000 TRP 100 1.040 55.041 26.306 5.927 -99.200 -91.000 TRP6 100 1.020 53.289 27.561 6.828 -99.200 -91.000 HIS 115 0.900 70.998 27.617 20.167 -99.200 -91.000 TYR 125 0.840 65.330 28.900 5.285 -99.200 -91.000 PHE 131 1.000 70.404 14.734 10.515 -99.200 -91.000 PHE 134 1.000 70.662 19.277 13.332 -99.200 -91.000 TYR 142 0.840 60.480 22.821 21.963 -99.200 -91.000 HIS 144 0.900 59.401 22.682 15.258 -99.200 -91.000 TYR 152 0.840 62.285 28.797 1.143 -99.200 -91.000 TYR 156 0.840 65.258 17.598 8.677 -99.200 -91.000 PHE 159 1.000 62.704 12.539 9.890 -99.200 -91.000 HIS 164 0.900 69.603 17.634 23.398 -99.200 -91.000 PHE 185 1.000 60.581 12.145 14.509 -99.200 -91.000 TYR 189 0.840 53.767 20.554 14.794 -99.200 -91.000 TYR 224 0.840 50.333 19.372 22.973 -99.200 -91.000 HIS 227 0.900 42.652 18.941 23.519 -99.200 -91.000 TYR 234 0.840 37.644 19.974 27.657 -99.200 -91.000 PHE 240 1.000 32.514 15.213 5.532 -99.200 -91.000 TYR 243 0.840 33.097 9.831 6.473 -99.200 -91.000 TRP 251 1.040 43.707 5.579 -2.091 -99.200 -91.000 TRP6 251 1.020 45.591 7.011 -1.945 -99.200 -91.000 TYR 273 0.840 62.804 16.682 -7.785 -99.200 -91.000 PHE 282 1.000 62.635 26.789 -21.097 -99.200 -91.000 TYR 283 0.840 60.965 23.803 -17.563 -99.200 -91.000 HIS 286 0.900 65.311 27.422 -3.448 -99.200 -91.000 PHE 299 1.000 59.072 23.892 -12.081 -99.200 -91.000 PHE 310 1.000 55.715 25.851 -16.710 -99.200 -91.000 PHE 319 1.000 49.348 20.758 -16.370 -99.200 -91.000 HIS 325 0.900 53.962 31.011 0.578 -99.200 -91.000 TYR 336 0.840 51.105 18.041 -0.698 -99.200 -91.000 PHE 354 1.000 56.647 28.034 -21.715 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bigA1 GLN 3 HA -0.27 -0.13 0.21 -0.75 4.36 3.41 2bigA1 GLN 3 HB2 -0.11 -0.03 0.04 -0.04 2.15 2.00 2bigA1 GLN 3 HB3 -0.36 0.11 -0.08 -0.04 2.02 1.64 2bigA1 GLN 3 HG2 -0.27 -0.00 -0.07 -0.04 2.40 2.01 2bigA1 GLN 3 HG3 -0.71 -0.05 -0.02 -0.04 2.39 1.58 2bigA1 GLN 3 HE21 -0.04 -0.02 0.01 -0.04 6.97 6.88 2bigA1 GLN 3 HE22 -0.11 -0.01 0.00 -0.04 7.69 7.54 2bigA1 VAL 4 H -0.52 0.12 0.12 -0.55 8.24 7.41 2bigA1 VAL 4 HA -0.37 0.43 0.98 -0.75 4.13 4.41 2bigA1 VAL 4 HB -0.21 -0.10 0.09 -0.04 2.12 1.87 2bigA1 VAL 4 HG13 -0.11 -0.02 -0.13 -0.04 0.97 0.66 2bigA1 VAL 4 HG23 -0.13 0.02 -0.17 -0.04 0.95 0.62 2bigA1 PHE 5 H -0.21 0.72 0.17 -0.55 8.34 8.47 2bigA1 PHE 5 HA -0.16 0.10 0.92 -0.75 4.62 4.73 2bigA1 PHE 5 HB2 -0.34 -0.05 0.09 -0.04 3.15 2.81 2bigA1 PHE 5 HB3 0.01 -0.01 0.01 -0.04 3.06 3.03 2bigA1 PHE 5 HD2 -0.81 -0.04 -0.19 -0.04 7.28 6.20 2bigA1 PHE 5 HE2 -0.21 0.09 -0.10 -0.04 7.38 7.12 2bigA1 PHE 5 HZ -0.09 0.00 -0.08 -0.04 7.32 7.12 2bigA1 ASN 6 H -0.10 0.19 0.11 -0.55 8.53 8.18 2bigA1 ASN 6 HA 0.05 0.11 0.75 -0.75 4.76 4.92 2bigA1 ASN 6 HB2 -0.05 0.03 0.03 -0.04 2.88 2.86 2bigA1 ASN 6 HB3 -0.08 0.02 0.25 -0.04 2.79 2.94 2bigA1 ASN 6 HD21 -0.01 0.01 -0.20 -0.04 7.03 6.79 2bigA1 ASN 6 HD22 -0.04 0.02 -0.03 -0.04 7.74 7.65 2bigA1 PHE 7 H 0.28 0.56 0.39 -0.55 8.34 9.03 2bigA1 PHE 7 HA 0.06 0.33 0.89 -0.75 4.62 5.14 2bigA1 PHE 7 HB2 0.12 0.08 0.10 -0.04 3.15 3.41 2bigA1 PHE 7 HB3 0.06 -0.15 0.25 -0.04 3.06 3.18 2bigA1 PHE 7 HD2 0.16 0.09 -0.14 -0.04 7.28 7.35 2bigA1 PHE 7 HE2 0.19 0.01 -0.16 -0.04 7.38 7.38 2bigA1 PHE 7 HZ 0.08 0.06 -0.47 -0.04 7.32 6.96 2bigA1 ASN 8 H 0.10 -0.04 -0.24 -0.55 8.53 7.81 2bigA1 ASN 8 HA 0.13 0.03 0.50 -0.75 4.76 4.66 2bigA1 ASN 8 HB2 0.08 -0.09 0.09 -0.04 2.88 2.91 2bigA1 ASN 8 HB3 0.09 0.22 0.07 -0.04 2.79 3.13 2bigA1 ASN 8 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.96 2bigA1 ASN 8 HD22 0.04 -0.00 -0.09 -0.04 7.74 7.64 2bigA1 ALA 9 H 0.14 0.10 0.22 -0.55 8.40 8.31 2bigA1 ALA 9 HA 0.29 0.16 0.48 -0.75 4.34 4.51 2bigA1 ALA 9 HB3 0.18 0.00 0.10 -0.04 1.41 1.65 2bigA1 GLY 10 H 0.14 0.26 -0.26 -0.55 8.43 8.02 2bigA1 GLY 10 HA2 0.02 0.10 0.19 -0.51 4.01 3.82 2bigA1 GLY 10 HA3 0.07 0.00 0.46 -0.51 4.01 4.03 2bigA1 PRO 11 HA -0.03 0.40 0.38 -0.51 4.44 4.68 2bigA1 PRO 11 HB2 0.01 0.05 0.02 -0.04 2.28 2.32 2bigA1 PRO 11 HB3 -0.02 0.04 0.15 -0.04 2.02 2.16 2bigA1 PRO 11 HG2 0.00 0.02 0.11 -0.04 2.03 2.13 2bigA1 PRO 11 HG3 -0.01 -0.09 0.12 -0.04 2.03 2.00 2bigA1 PRO 11 HD2 0.03 0.10 0.33 -0.04 3.68 4.09 2bigA1 PRO 11 HD3 0.02 0.07 0.15 -0.04 3.65 3.85 2bigA1 SER 12 H -0.02 0.29 0.13 -0.55 8.46 8.32 2bigA1 SER 12 HA 0.08 0.06 0.66 -0.75 4.49 4.54 2bigA1 SER 12 HB2 0.25 0.01 0.06 -0.04 3.95 4.24 2bigA1 SER 12 HB3 0.17 -0.03 -0.41 -0.04 3.93 3.62 2bigA1 ALA 13 H 0.05 0.21 0.08 -0.55 8.40 8.19 2bigA1 ALA 13 HA -0.05 -0.04 0.39 -0.75 4.34 3.89 2bigA1 ALA 13 HB3 -0.06 0.04 -0.01 -0.04 1.41 1.34 2bigA1 LEU 14 H -0.11 0.08 0.16 -0.55 8.37 7.95 2bigA1 LEU 14 HA -0.19 0.23 0.80 -0.75 4.35 4.43 2bigA1 LEU 14 HB2 -0.12 0.00 0.00 -0.04 1.64 1.48 2bigA1 LEU 14 HB3 -0.19 0.00 -0.10 -0.04 1.64 1.31 2bigA1 LEU 14 HG -0.14 0.00 -0.07 -0.04 1.64 1.39 2bigA1 LEU 14 HD13 -0.07 0.03 -0.25 -0.04 0.93 0.60 2bigA1 LEU 14 HD23 -0.10 -0.02 -0.12 -0.04 0.89 0.61 2bigA1 PRO 15 HA -0.64 0.17 0.62 -0.51 4.44 4.08 2bigA1 PRO 15 HB2 -1.47 -0.09 0.06 -0.04 2.28 0.73 2bigA1 PRO 15 HB3 -2.96 0.14 0.09 -0.04 2.02 -0.75 2bigA1 PRO 15 HG2 -0.55 -0.05 0.11 -0.04 2.03 1.50 2bigA1 PRO 15 HG3 -1.11 0.15 0.06 -0.04 2.03 1.09 2bigA1 PRO 15 HD2 -0.32 0.05 0.14 -0.04 3.68 3.51 2bigA1 PRO 15 HD3 -0.42 0.22 0.09 -0.04 3.65 3.50 2bigA1 LYS 16 H -0.26 0.22 0.22 -0.55 8.42 8.05 2bigA1 LYS 16 HA -0.14 0.03 0.37 -0.75 4.32 3.82 2bigA1 LYS 16 HB2 -0.10 0.04 0.18 -0.04 1.87 1.96 2bigA1 LYS 16 HB3 -0.07 -0.01 -0.01 -0.04 1.79 1.66 2bigA1 LYS 16 HG2 -0.11 0.07 0.11 -0.04 1.46 1.49 2bigA1 LYS 16 HG3 -0.07 0.04 0.08 -0.04 1.46 1.47 2bigA1 LYS 16 HD2 -0.05 -0.00 0.02 -0.04 1.69 1.62 2bigA1 LYS 16 HD3 -0.07 -0.07 0.04 -0.04 1.68 1.54 2bigA1 LYS 16 HE2 -0.07 0.02 0.03 -0.04 2.99 2.93 2bigA1 LYS 16 HE3 -0.06 0.03 0.03 -0.04 2.99 2.95 2bigA1 PRO 17 HA -0.02 0.05 0.45 -0.51 4.44 4.40 2bigA1 PRO 17 HB2 0.06 0.08 -0.03 -0.04 2.28 2.35 2bigA1 PRO 17 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 2bigA1 PRO 17 HG2 0.19 0.10 0.03 -0.04 2.03 2.31 2bigA1 PRO 17 HG3 0.07 0.07 0.05 -0.04 2.03 2.18 2bigA1 PRO 17 HD2 -0.42 0.04 -0.13 -0.04 3.68 3.12 2bigA1 PRO 17 HD3 -0.10 0.11 0.10 -0.04 3.65 3.72 2bigA1 ALA 18 H -0.22 0.36 -0.32 -0.55 8.40 7.67 2bigA1 ALA 18 HA -0.07 0.06 0.39 -0.75 4.34 3.96 2bigA1 ALA 18 HB3 -0.16 0.05 -0.06 -0.04 1.41 1.20 2bigA1 LEU 19 H -0.11 0.38 -0.16 -0.55 8.37 7.92 2bigA1 LEU 19 HA -0.01 0.05 0.54 -0.75 4.35 4.17 2bigA1 LEU 19 HB2 -0.07 0.11 0.11 -0.04 1.64 1.75 2bigA1 LEU 19 HB3 -0.02 -0.02 -0.04 -0.04 1.64 1.52 2bigA1 LEU 19 HG -0.09 -0.01 -0.09 -0.04 1.64 1.41 2bigA1 LEU 19 HD13 -0.07 0.01 -0.08 -0.04 0.93 0.75 2bigA1 LEU 19 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2bigA1 GLU 20 H -0.03 0.65 -0.01 -0.55 8.60 8.66 2bigA1 GLU 20 HA 0.01 0.03 0.46 -0.75 4.29 4.04 2bigA1 GLU 20 HB2 -0.00 0.04 0.12 -0.04 2.09 2.21 2bigA1 GLU 20 HB3 0.01 -0.01 0.01 -0.04 1.99 1.95 2bigA1 GLU 20 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.30 2bigA1 GLU 20 HG3 -0.02 0.03 0.02 -0.04 2.34 2.33 2bigA1 ARG 21 H 0.01 0.56 -0.20 -0.55 8.46 8.28 2bigA1 ARG 21 HA 0.07 0.01 0.46 -0.75 4.34 4.12 2bigA1 ARG 21 HB2 0.03 0.06 0.14 -0.04 1.90 2.09 2bigA1 ARG 21 HB3 0.01 0.10 0.18 -0.04 1.80 2.05 2bigA1 ARG 21 HG2 0.13 -0.03 -0.18 -0.04 1.67 1.55 2bigA1 ARG 21 HG3 0.09 -0.04 0.03 -0.04 1.67 1.70 2bigA1 ARG 21 HD2 0.03 0.02 -0.00 -0.04 3.22 3.23 2bigA1 ARG 21 HD3 -0.03 0.01 0.02 -0.04 3.22 3.17 2bigA1 ALA 22 H 0.07 0.47 -0.22 -0.55 8.40 8.17 2bigA1 ALA 22 HA 0.34 -0.03 0.32 -0.75 4.34 4.22 2bigA1 ALA 22 HB3 0.22 0.03 0.10 -0.04 1.41 1.72 2bigA1 GLN 23 H 0.08 0.59 -0.23 -0.55 8.47 8.37 2bigA1 GLN 23 HA 0.07 -0.02 0.39 -0.75 4.36 4.04 2bigA1 GLN 23 HB2 0.04 0.03 0.11 -0.04 2.15 2.29 2bigA1 GLN 23 HB3 0.04 0.11 0.16 -0.04 2.02 2.28 2bigA1 GLN 23 HG2 0.03 -0.00 -0.19 -0.04 2.40 2.19 2bigA1 GLN 23 HG3 0.02 -0.05 0.02 -0.04 2.39 2.35 2bigA1 GLN 23 HE21 0.00 -0.00 -0.02 -0.04 6.97 6.91 2bigA1 GLN 23 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 2bigA1 LYS 24 H 0.07 0.56 -0.12 -0.55 8.42 8.37 2bigA1 LYS 24 HA 0.04 0.01 0.36 -0.75 4.32 3.98 2bigA1 LYS 24 HB2 0.04 0.04 0.14 -0.04 1.87 2.06 2bigA1 LYS 24 HB3 0.07 0.09 0.15 -0.04 1.79 2.06 2bigA1 LYS 24 HG2 0.04 -0.02 -0.14 -0.04 1.46 1.30 2bigA1 LYS 24 HG3 0.03 -0.03 0.05 -0.04 1.46 1.47 2bigA1 LYS 24 HD2 0.03 -0.01 0.00 -0.04 1.69 1.67 2bigA1 LYS 24 HD3 0.05 0.02 0.00 -0.04 1.68 1.71 2bigA1 LYS 24 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.96 2bigA1 LYS 24 HE3 0.03 -0.02 -0.02 -0.04 2.99 2.95 2bigA1 GLU 25 H 0.12 0.45 -0.28 -0.55 8.60 8.34 2bigA1 GLU 25 HA 0.09 0.18 0.81 -0.75 4.29 4.61 2bigA1 GLU 25 HB2 0.19 -0.05 0.16 -0.04 2.09 2.34 2bigA1 GLU 25 HB3 0.13 -0.00 0.03 -0.04 1.99 2.10 2bigA1 GLU 25 HG2 0.25 0.34 0.03 -0.04 2.34 2.93 2bigA1 GLU 25 HG3 0.33 -0.12 -0.07 -0.04 2.34 2.44 2bigA1 LEU 26 H 0.07 0.48 -0.36 -0.55 8.37 8.02 2bigA1 LEU 26 HA 0.05 -0.05 0.24 -0.75 4.35 3.84 2bigA1 LEU 26 HB2 0.05 0.20 0.18 -0.04 1.64 2.03 2bigA1 LEU 26 HB3 0.01 -0.01 -0.00 -0.04 1.64 1.60 2bigA1 LEU 26 HG -0.07 -0.10 0.06 -0.04 1.64 1.49 2bigA1 LEU 26 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 2bigA1 LEU 26 HD23 -0.06 -0.00 -0.03 -0.04 0.89 0.76 2bigA1 LEU 27 H 0.03 0.16 -0.32 -0.55 8.37 7.70 2bigA1 LEU 27 HA 0.00 0.12 0.76 -0.75 4.35 4.48 2bigA1 LEU 27 HB2 0.02 0.04 -0.09 -0.04 1.64 1.57 2bigA1 LEU 27 HB3 0.00 0.02 -0.01 -0.04 1.64 1.61 2bigA1 LEU 27 HG 0.01 0.02 -0.05 -0.04 1.64 1.58 2bigA1 LEU 27 HD13 0.00 0.01 -0.03 -0.04 0.93 0.87 2bigA1 LEU 27 HD23 -0.02 0.00 -0.16 -0.04 0.89 0.68 2bigA1 ASN 28 H 0.06 0.20 -0.41 -0.55 8.53 7.83 2bigA1 ASN 28 HA 0.05 0.05 0.56 -0.75 4.76 4.67 2bigA1 ASN 28 HB2 0.02 0.10 -0.23 -0.04 2.88 2.73 2bigA1 ASN 28 HB3 0.03 0.05 0.08 -0.04 2.79 2.90 2bigA1 ASN 28 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.95 2bigA1 ASN 28 HD22 0.01 0.07 -0.02 -0.04 7.74 7.75 2bigA1 PHE 29 H 0.17 0.77 0.09 -0.55 8.34 8.82 2bigA1 PHE 29 HA 0.01 0.13 0.74 -0.75 4.62 4.75 2bigA1 PHE 29 HB2 -0.05 -0.03 0.08 -0.04 3.15 3.10 2bigA1 PHE 29 HB3 -0.01 0.08 0.00 -0.04 3.06 3.09 2bigA1 PHE 29 HD2 0.03 0.02 -0.08 -0.04 7.28 7.21 2bigA1 PHE 29 HE2 0.16 0.03 -0.08 -0.04 7.38 7.46 2bigA1 PHE 29 HZ 0.13 0.04 -0.02 -0.04 7.32 7.43 2bigA1 ASN 30 H -0.49 0.23 0.19 -0.55 8.53 7.92 2bigA1 ASN 30 HA -0.35 0.08 0.34 -0.75 4.76 4.07 2bigA1 ASN 30 HB2 -1.29 -0.01 -0.09 -0.04 2.88 1.45 2bigA1 ASN 30 HB3 -0.38 0.08 -0.04 -0.04 2.79 2.41 2bigA1 ASN 30 HD21 -0.06 0.03 0.01 -0.04 7.03 6.96 2bigA1 ASN 30 HD22 -0.06 -0.09 0.03 -0.04 7.74 7.58 2bigA1 ASP 31 H -0.10 0.12 -0.36 -0.55 8.40 7.51 2bigA1 ASP 31 HA -0.03 0.01 0.17 -0.75 4.63 4.03 2bigA1 ASP 31 HB2 -0.05 0.20 -0.08 -0.04 2.71 2.74 2bigA1 ASP 31 HB3 -0.03 0.01 0.16 -0.04 2.70 2.80 2bigA1 THR 32 H -0.02 0.43 -0.47 -0.55 8.28 7.67 2bigA1 THR 32 HA 0.00 0.18 0.53 -0.75 4.39 4.35 2bigA1 THR 32 HB 0.04 -0.04 0.08 -0.04 4.32 4.37 2bigA1 THR 32 HG23 0.03 0.02 -0.01 -0.04 1.22 1.22 2bigA1 GLN 33 H 0.01 -0.02 -0.27 -0.55 8.47 7.65 2bigA1 GLN 33 HA 0.02 -0.01 0.25 -0.75 4.36 3.86 2bigA1 GLN 33 HB2 0.01 0.22 0.16 -0.04 2.15 2.50 2bigA1 GLN 33 HB3 0.01 -0.02 0.20 -0.04 2.02 2.17 2bigA1 GLN 33 HG2 0.00 0.04 -0.40 -0.04 2.40 2.00 2bigA1 GLN 33 HG3 0.00 0.01 -0.08 -0.04 2.39 2.28 2bigA1 GLN 33 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 2bigA1 GLN 33 HE22 -0.00 0.07 -0.09 -0.04 7.69 7.62 2bigA1 MET 34 H 0.05 -0.00 -0.30 -0.55 8.47 7.68 2bigA1 MET 34 HA 0.02 0.22 0.84 -0.75 4.52 4.85 2bigA1 MET 34 HB2 0.06 -0.08 -0.14 -0.04 2.15 1.94 2bigA1 MET 34 HB3 0.03 0.01 -0.08 -0.04 2.03 1.95 2bigA1 MET 34 HG2 0.01 0.04 -0.05 -0.04 2.63 2.60 2bigA1 MET 34 HG3 0.02 0.10 -0.41 -0.04 2.56 2.23 2bigA1 MET 34 HE3 0.03 0.00 -0.02 -0.04 2.10 2.08 2bigA1 SER 35 H 0.00 0.15 0.09 -0.55 8.46 8.16 2bigA1 SER 35 HA 0.03 0.18 0.45 -0.75 4.49 4.40 2bigA1 SER 35 HB2 -0.04 0.20 0.24 -0.04 3.95 4.31 2bigA1 SER 35 HB3 -0.05 -0.13 0.06 -0.04 3.93 3.76 2bigA1 VAL 36 H -0.17 0.28 0.12 -0.55 8.24 7.91 2bigA1 VAL 36 HA -0.16 0.08 0.40 -0.75 4.13 3.70 2bigA1 VAL 36 HB -1.25 0.05 0.08 -0.04 2.12 0.95 2bigA1 VAL 36 HG13 -0.52 0.01 -0.05 -0.04 0.97 0.36 2bigA1 VAL 36 HG23 -0.43 0.00 -0.04 -0.04 0.95 0.44 2bigA1 MET 37 H -0.09 0.11 -0.31 -0.55 8.47 7.63 2bigA1 MET 37 HA -0.04 0.01 0.35 -0.75 4.52 4.09 2bigA1 MET 37 HB2 -0.14 0.02 0.00 -0.04 2.15 1.99 2bigA1 MET 37 HB3 -0.11 0.06 0.00 -0.04 2.03 1.93 2bigA1 MET 37 HG2 -0.13 -0.07 0.05 -0.04 2.63 2.44 2bigA1 MET 37 HG3 -0.28 -0.04 0.02 -0.04 2.56 2.21 2bigA1 MET 37 HE3 -0.70 0.01 0.01 -0.04 2.10 1.38 2bigA1 GLU 38 H -0.04 0.45 -0.54 -0.55 8.60 7.94 2bigA1 GLU 38 HA -0.03 0.18 0.80 -0.75 4.29 4.48 2bigA1 GLU 38 HB2 -0.01 0.04 0.04 -0.04 2.09 2.12 2bigA1 GLU 38 HB3 -0.01 0.01 0.13 -0.04 1.99 2.08 2bigA1 GLU 38 HG2 -0.03 0.06 -0.03 -0.04 2.34 2.30 2bigA1 GLU 38 HG3 -0.05 -0.12 -0.14 -0.04 2.34 2.00 2bigA1 LEU 39 H -0.02 0.27 -0.24 -0.55 8.37 7.83 2bigA1 LEU 39 HA 0.03 0.08 0.58 -0.75 4.35 4.28 2bigA1 LEU 39 HB2 0.04 0.12 0.03 -0.04 1.64 1.79 2bigA1 LEU 39 HB3 0.09 -0.03 0.01 -0.04 1.64 1.67 2bigA1 LEU 39 HG 0.07 0.18 -0.10 -0.04 1.64 1.75 2bigA1 LEU 39 HD13 0.25 -0.04 -0.09 -0.04 0.93 1.01 2bigA1 LEU 39 HD23 0.09 -0.01 -0.07 -0.04 0.89 0.86 2bigA1 SER 40 H 0.02 0.10 0.16 -0.55 8.46 8.20 2bigA1 SER 40 HA 0.04 0.16 0.70 -0.75 4.49 4.63 2bigA1 SER 40 HB2 -0.02 0.13 0.14 -0.04 3.95 4.15 2bigA1 SER 40 HB3 -0.01 -0.06 0.11 -0.04 3.93 3.93 2bigA1 HIS 41 H 0.33 0.22 0.17 -0.55 8.41 8.58 2bigA1 HIS 41 HA -0.20 0.09 0.58 -0.75 4.63 4.35 2bigA1 HIS 41 HB2 -0.13 0.09 0.16 -0.04 3.26 3.34 2bigA1 HIS 41 HB3 -0.34 0.02 0.15 -0.04 3.20 2.98 2bigA1 HIS 41 HD2 -0.04 0.12 -0.06 -0.04 6.97 6.95 2bigA1 HIS 41 HE1 -0.06 -0.01 0.01 -0.04 7.75 7.65 2bigA1 ARG 42 H -0.26 -0.04 -0.40 -0.55 8.46 7.21 2bigA1 ARG 42 HA -0.05 0.28 0.77 -0.75 4.34 4.58 2bigA1 ARG 42 HB2 -0.16 -0.05 -0.01 -0.04 1.90 1.64 2bigA1 ARG 42 HB3 -0.09 0.04 0.11 -0.04 1.80 1.81 2bigA1 ARG 42 HG2 -0.67 -0.12 -0.10 -0.04 1.67 0.75 2bigA1 ARG 42 HG3 -0.23 0.03 -0.02 -0.04 1.67 1.42 2bigA1 ARG 42 HD2 -0.09 0.01 -0.00 -0.04 3.22 3.10 2bigA1 ARG 42 HD3 -0.14 0.12 -0.23 -0.04 3.22 2.93 2bigA1 SER 43 H 0.05 0.39 -0.28 -0.55 8.46 8.08 2bigA1 SER 43 HA 0.03 0.14 0.61 -0.75 4.49 4.51 2bigA1 SER 43 HB2 0.07 -0.04 0.14 -0.04 3.95 4.08 2bigA1 SER 43 HB3 0.05 -0.00 0.17 -0.04 3.93 4.10 2bigA1 GLN 44 H 0.04 0.19 0.17 -0.55 8.47 8.33 2bigA1 GLN 44 HA 0.04 0.14 0.45 -0.75 4.36 4.24 2bigA1 GLN 44 HB2 0.03 0.06 0.14 -0.04 2.15 2.34 2bigA1 GLN 44 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 2bigA1 GLN 44 HG2 0.03 -0.00 -0.17 -0.04 2.40 2.21 2bigA1 GLN 44 HG3 0.03 -0.00 0.07 -0.04 2.39 2.45 2bigA1 GLN 44 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 2bigA1 GLN 44 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2bigA1 SER 45 H 0.10 0.08 -0.17 -0.55 8.46 7.92 2bigA1 SER 45 HA 0.12 0.10 0.30 -0.75 4.49 4.25 2bigA1 SER 45 HB2 0.21 -0.05 0.06 -0.04 3.95 4.13 2bigA1 SER 45 HB3 0.39 0.02 -0.05 -0.04 3.93 4.25 2bigA1 TYR 46 H 0.23 0.07 -0.27 -0.55 8.29 7.78 2bigA1 TYR 46 HA 0.11 0.04 0.43 -0.75 4.56 4.39 2bigA1 TYR 46 HB2 0.05 0.00 -0.02 -0.04 3.06 3.06 2bigA1 TYR 46 HB3 0.06 0.12 0.04 -0.04 2.98 3.16 2bigA1 TYR 46 HD2 0.02 0.15 -0.04 -0.04 7.15 7.24 2bigA1 TYR 46 HE2 -0.05 0.09 0.00 -0.04 6.85 6.85 2bigA1 GLU 47 H 0.10 0.62 -0.17 -0.55 8.60 8.61 2bigA1 GLU 47 HA -0.05 0.05 0.43 -0.75 4.29 3.97 2bigA1 GLU 47 HB2 0.04 0.02 0.08 -0.04 2.09 2.19 2bigA1 GLU 47 HB3 0.03 -0.04 -0.02 -0.04 1.99 1.92 2bigA1 GLU 47 HG2 0.04 0.02 0.05 -0.04 2.34 2.40 2bigA1 GLU 47 HG3 0.09 0.07 -0.08 -0.04 2.34 2.38 2bigA1 GLU 48 H 0.03 0.51 -0.35 -0.55 8.60 8.24 2bigA1 GLU 48 HA 0.03 0.02 0.48 -0.75 4.29 4.07 2bigA1 GLU 48 HB2 0.08 0.16 0.14 -0.04 2.09 2.43 2bigA1 GLU 48 HB3 0.05 -0.05 -0.02 -0.04 1.99 1.92 2bigA1 GLU 48 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 2bigA1 GLU 48 HG3 0.04 0.07 0.04 -0.04 2.34 2.44 2bigA1 VAL 49 H -0.02 0.37 -0.12 -0.55 8.24 7.91 2bigA1 VAL 49 HA 0.03 0.01 0.51 -0.75 4.13 3.92 2bigA1 VAL 49 HB -0.27 0.15 0.20 -0.04 2.12 2.16 2bigA1 VAL 49 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.77 2bigA1 VAL 49 HG23 0.20 0.04 0.07 -0.04 0.95 1.23 2bigA1 HIS 50 H -0.31 0.64 -0.08 -0.55 8.41 8.11 2bigA1 HIS 50 HA -0.02 -0.03 0.35 -0.75 4.63 4.18 2bigA1 HIS 50 HB2 -0.61 0.00 0.11 -0.04 3.26 2.72 2bigA1 HIS 50 HB3 -0.09 0.00 0.14 -0.04 3.20 3.21 2bigA1 HIS 50 HD2 0.10 0.00 -0.05 -0.04 6.97 6.97 2bigA1 HIS 50 HE1 0.33 0.07 0.07 -0.04 7.75 8.17 2bigA1 GLU 51 H 0.07 0.59 -0.12 -0.55 8.60 8.59 2bigA1 GLU 51 HA 0.06 0.04 0.53 -0.75 4.29 4.16 2bigA1 GLU 51 HB2 0.07 0.06 0.13 -0.04 2.09 2.31 2bigA1 GLU 51 HB3 0.04 0.06 0.14 -0.04 1.99 2.20 2bigA1 GLU 51 HG2 0.03 -0.01 -0.01 -0.04 2.34 2.31 2bigA1 GLU 51 HG3 0.03 -0.05 -0.17 -0.04 2.34 2.10 2bigA1 GLN 52 H 0.02 0.63 -0.12 -0.55 8.47 8.45 2bigA1 GLN 52 HA 0.02 -0.00 0.45 -0.75 4.36 4.07 2bigA1 GLN 52 HB2 0.02 0.00 0.19 -0.04 2.15 2.32 2bigA1 GLN 52 HB3 0.01 0.00 0.00 -0.04 2.02 1.99 2bigA1 GLN 52 HG2 0.02 -0.06 0.04 -0.04 2.40 2.36 2bigA1 GLN 52 HG3 0.03 0.19 0.09 -0.04 2.39 2.66 2bigA1 GLN 52 HE21 0.04 -0.04 -0.04 -0.04 6.97 6.89 2bigA1 GLN 52 HE22 0.03 0.00 -0.03 -0.04 7.69 7.65 2bigA1 ALA 53 H 0.02 0.68 -0.15 -0.55 8.40 8.40 2bigA1 ALA 53 HA 0.00 -0.01 0.46 -0.75 4.34 4.04 2bigA1 ALA 53 HB3 -0.05 0.03 0.08 -0.04 1.41 1.42 2bigA1 GLN 54 H 0.12 0.46 -0.21 -0.55 8.47 8.29 2bigA1 GLN 54 HA 0.05 -0.03 0.46 -0.75 4.36 4.08 2bigA1 GLN 54 HB2 -0.01 0.00 0.21 -0.04 2.15 2.31 2bigA1 GLN 54 HB3 -0.08 0.00 0.06 -0.04 2.02 1.96 2bigA1 GLN 54 HG2 -0.52 0.00 -0.01 -0.04 2.40 1.83 2bigA1 GLN 54 HG3 -0.06 0.28 0.13 -0.04 2.39 2.71 2bigA1 GLN 54 HE21 -0.03 0.00 0.01 -0.04 6.97 6.90 2bigA1 GLN 54 HE22 -0.31 0.02 -0.07 -0.04 7.69 7.29 2bigA1 ASN 55 H 0.02 0.67 -0.03 -0.55 8.53 8.64 2bigA1 ASN 55 HA 0.00 0.00 0.36 -0.75 4.76 4.37 2bigA1 ASN 55 HB2 0.01 0.05 0.16 -0.04 2.88 3.07 2bigA1 ASN 55 HB3 0.01 -0.05 0.03 -0.04 2.79 2.73 2bigA1 ASN 55 HD21 0.01 -0.03 -0.03 -0.04 7.03 6.94 2bigA1 ASN 55 HD22 0.01 -0.03 -0.05 -0.04 7.74 7.63 2bigA1 LEU 56 H 0.02 0.75 -0.11 -0.55 8.37 8.48 2bigA1 LEU 56 HA -0.00 0.01 0.58 -0.75 4.35 4.18 2bigA1 LEU 56 HB2 0.01 0.12 0.16 -0.04 1.64 1.88 2bigA1 LEU 56 HB3 -0.00 -0.05 -0.04 -0.04 1.64 1.50 2bigA1 LEU 56 HG 0.00 0.06 0.05 -0.04 1.64 1.71 2bigA1 LEU 56 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2bigA1 LEU 56 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 2bigA1 LEU 57 H 0.03 0.60 -0.09 -0.55 8.37 8.36 2bigA1 LEU 57 HA -0.00 -0.01 0.46 -0.75 4.35 4.04 2bigA1 LEU 57 HB2 0.04 0.19 0.18 -0.04 1.64 2.01 2bigA1 LEU 57 HB3 0.00 -0.07 -0.06 -0.04 1.64 1.47 2bigA1 LEU 57 HG 0.04 0.03 0.02 -0.04 1.64 1.70 2bigA1 LEU 57 HD13 0.18 -0.01 -0.09 -0.04 0.93 0.97 2bigA1 LEU 57 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2bigA1 ARG 58 H -0.01 0.62 -0.17 -0.55 8.46 8.35 2bigA1 ARG 58 HA -0.03 -0.08 0.41 -0.75 4.34 3.89 2bigA1 ARG 58 HB2 -0.01 0.06 0.09 -0.04 1.90 1.99 2bigA1 ARG 58 HB3 -0.01 0.11 0.16 -0.04 1.80 2.02 2bigA1 ARG 58 HG2 -0.01 -0.03 -0.14 -0.04 1.67 1.44 2bigA1 ARG 58 HG3 -0.02 0.07 0.05 -0.04 1.67 1.74 2bigA1 ARG 58 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 2bigA1 ARG 58 HD3 0.00 -0.01 -0.05 -0.04 3.22 3.12 2bigA1 GLU 59 H -0.01 0.61 -0.08 -0.55 8.60 8.57 2bigA1 GLU 59 HA -0.01 0.03 0.55 -0.75 4.29 4.09 2bigA1 GLU 59 HB2 -0.01 -0.01 0.14 -0.04 2.09 2.16 2bigA1 GLU 59 HB3 -0.01 0.10 0.22 -0.04 1.99 2.26 2bigA1 GLU 59 HG2 -0.02 -0.00 -0.29 -0.04 2.34 1.99 2bigA1 GLU 59 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.28 2bigA1 LEU 60 H -0.02 0.66 -0.07 -0.55 8.37 8.40 2bigA1 LEU 60 HA -0.03 0.00 0.39 -0.75 4.35 3.96 2bigA1 LEU 60 HB2 -0.02 0.08 0.15 -0.04 1.64 1.82 2bigA1 LEU 60 HB3 -0.03 -0.10 0.01 -0.04 1.64 1.49 2bigA1 LEU 60 HG -0.02 0.06 0.09 -0.04 1.64 1.73 2bigA1 LEU 60 HD13 -0.02 0.02 -0.05 -0.04 0.93 0.84 2bigA1 LEU 60 HD23 -0.05 -0.03 -0.01 -0.04 0.89 0.76 2bigA1 LEU 61 H -0.03 0.59 -0.12 -0.55 8.37 8.25 2bigA1 LEU 61 HA -0.03 0.09 0.85 -0.75 4.35 4.51 2bigA1 LEU 61 HB2 -0.05 0.18 0.06 -0.04 1.64 1.79 2bigA1 LEU 61 HB3 -0.07 -0.06 0.07 -0.04 1.64 1.53 2bigA1 LEU 61 HG -0.03 -0.01 -0.10 -0.04 1.64 1.46 2bigA1 LEU 61 HD13 -0.06 -0.02 -0.05 -0.04 0.93 0.75 2bigA1 LEU 61 HD23 -0.04 -0.03 0.04 -0.04 0.89 0.83 2bigA1 GLN 62 H -0.03 0.26 -0.44 -0.55 8.47 7.71 2bigA1 GLN 62 HA -0.03 0.10 0.36 -0.75 4.36 4.03 2bigA1 GLN 62 HB2 -0.03 0.10 0.01 -0.04 2.15 2.20 2bigA1 GLN 62 HB3 -0.02 -0.10 0.19 -0.04 2.02 2.05 2bigA1 GLN 62 HG2 -0.02 0.02 0.07 -0.04 2.40 2.43 2bigA1 GLN 62 HG3 -0.02 0.08 -0.13 -0.04 2.39 2.28 2bigA1 GLN 62 HE21 -0.00 -0.05 0.01 -0.04 6.97 6.89 2bigA1 GLN 62 HE22 -0.01 -0.00 0.03 -0.04 7.69 7.67 2bigA1 ILE 63 H -0.05 0.37 0.07 -0.55 8.25 8.09 2bigA1 ILE 63 HA -0.17 0.07 0.52 -0.75 4.18 3.85 2bigA1 ILE 63 HB -0.05 -0.04 0.08 -0.04 1.89 1.83 2bigA1 ILE 63 HG12 -0.14 -0.01 -0.14 -0.04 1.49 1.16 2bigA1 ILE 63 HG13 -0.07 0.01 -0.13 -0.04 1.21 0.97 2bigA1 ILE 63 HG23 -0.10 0.04 -0.20 -0.04 0.93 0.62 2bigA1 ILE 63 HD13 -0.06 -0.03 -0.24 -0.04 0.88 0.51 2bigA1 PRO 64 HA 0.02 0.10 0.47 -0.51 4.44 4.52 2bigA1 PRO 64 HB2 0.26 -0.09 -0.03 -0.04 2.28 2.38 2bigA1 PRO 64 HB3 0.08 0.02 0.11 -0.04 2.02 2.19 2bigA1 PRO 64 HG2 -0.03 0.01 0.04 -0.04 2.03 2.02 2bigA1 PRO 64 HG3 -0.03 0.10 0.10 -0.04 2.03 2.16 2bigA1 PRO 64 HD2 -0.58 0.06 0.11 -0.04 3.68 3.23 2bigA1 PRO 64 HD3 -0.22 0.25 0.32 -0.04 3.65 3.96 2bigA1 ASN 65 H 0.05 0.12 0.17 -0.55 8.53 8.33 2bigA1 ASN 65 HA 0.04 0.18 0.27 -0.75 4.76 4.50 2bigA1 ASN 65 HB2 0.03 -0.05 0.06 -0.04 2.88 2.89 2bigA1 ASN 65 HB3 0.02 0.03 0.09 -0.04 2.79 2.89 2bigA1 ASN 65 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2bigA1 ASN 65 HD22 0.01 -0.01 0.03 -0.04 7.74 7.73 2bigA1 ASP 66 H 0.12 0.01 -0.33 -0.55 8.40 7.65 2bigA1 ASP 66 HA -0.01 0.19 0.79 -0.75 4.63 4.85 2bigA1 ASP 66 HB2 -0.07 -0.05 0.18 -0.04 2.71 2.73 2bigA1 ASP 66 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 2bigA1 TYR 67 H 0.23 0.48 -0.26 -0.55 8.29 8.18 2bigA1 TYR 67 HA -0.03 0.14 1.07 -0.75 4.56 4.98 2bigA1 TYR 67 HB2 -0.03 0.12 -0.06 -0.04 3.06 3.05 2bigA1 TYR 67 HB3 -0.04 -0.02 -0.16 -0.04 2.98 2.72 2bigA1 TYR 67 HD2 -0.02 -0.10 -0.39 -0.04 7.15 6.60 2bigA1 TYR 67 HE2 0.00 0.04 -0.14 -0.04 6.85 6.71 2bigA1 GLN 68 H 0.03 0.60 0.31 -0.55 8.47 8.87 2bigA1 GLN 68 HA -0.00 0.20 0.85 -0.75 4.36 4.65 2bigA1 GLN 68 HB2 -0.01 0.02 -0.06 -0.04 2.15 2.06 2bigA1 GLN 68 HB3 -0.02 -0.05 -0.03 -0.04 2.02 1.89 2bigA1 GLN 68 HG2 -0.05 0.05 -0.24 -0.04 2.40 2.12 2bigA1 GLN 68 HG3 -0.03 -0.01 0.09 -0.04 2.39 2.40 2bigA1 GLN 68 HE21 0.03 0.38 0.21 -0.04 6.97 7.54 2bigA1 GLN 68 HE22 0.00 -0.01 0.01 -0.04 7.69 7.65 2bigA1 ILE 69 H -0.09 0.23 0.13 -0.55 8.25 7.96 2bigA1 ILE 69 HA -0.10 0.16 0.87 -0.75 4.18 4.35 2bigA1 ILE 69 HB -0.23 0.00 0.15 -0.04 1.89 1.77 2bigA1 ILE 69 HG12 -0.06 -0.02 -0.13 -0.04 1.49 1.24 2bigA1 ILE 69 HG13 -0.05 -0.05 -0.29 -0.04 1.21 0.78 2bigA1 ILE 69 HG23 -0.33 -0.01 -0.17 -0.04 0.93 0.38 2bigA1 ILE 69 HD13 -0.05 -0.00 -0.01 -0.04 0.88 0.78 2bigA1 LEU 70 H -0.12 0.84 0.36 -0.55 8.37 8.91 2bigA1 LEU 70 HA -0.20 0.18 0.82 -0.75 4.35 4.40 2bigA1 LEU 70 HB2 0.00 -0.07 0.05 -0.04 1.64 1.58 2bigA1 LEU 70 HB3 0.01 -0.03 -0.08 -0.04 1.64 1.50 2bigA1 LEU 70 HG -0.01 0.08 -0.18 -0.04 1.64 1.49 2bigA1 LEU 70 HD13 0.16 -0.02 -0.13 -0.04 0.93 0.91 2bigA1 LEU 70 HD23 0.03 0.02 -0.33 -0.04 0.89 0.56 2bigA1 PHE 71 H -0.05 0.27 0.10 -0.55 8.34 8.11 2bigA1 PHE 71 HA -0.03 0.19 0.87 -0.75 4.62 4.91 2bigA1 PHE 71 HB2 0.03 0.08 0.19 -0.04 3.15 3.41 2bigA1 PHE 71 HB3 0.00 -0.06 0.02 -0.04 3.06 2.98 2bigA1 PHE 71 HD2 -0.25 0.05 -0.04 -0.04 7.28 6.99 2bigA1 PHE 71 HE2 -0.22 0.08 -0.07 -0.04 7.38 7.13 2bigA1 PHE 71 HZ -0.11 -0.03 -0.36 -0.04 7.32 6.77 2bigA1 LEU 72 H 0.08 0.62 0.26 -0.55 8.37 8.78 2bigA1 LEU 72 HA -0.06 0.20 0.90 -0.75 4.35 4.63 2bigA1 LEU 72 HB2 -0.05 -0.07 -0.07 -0.04 1.64 1.41 2bigA1 LEU 72 HB3 -0.16 0.12 0.03 -0.04 1.64 1.59 2bigA1 LEU 72 HG -0.04 -0.06 -0.31 -0.04 1.64 1.19 2bigA1 LEU 72 HD13 -0.09 0.01 -0.14 -0.04 0.93 0.68 2bigA1 LEU 72 HD23 -0.44 0.06 -0.17 -0.04 0.89 0.30 2bigA1 GLN 73 H -0.06 0.19 0.17 -0.55 8.47 8.23 2bigA1 GLN 73 HA -0.02 0.12 0.78 -0.75 4.36 4.49 2bigA1 GLN 73 HB2 -0.02 0.04 0.06 -0.04 2.15 2.18 2bigA1 GLN 73 HB3 -0.02 -0.06 0.12 -0.04 2.02 2.02 2bigA1 GLN 73 HG2 -0.01 0.13 0.09 -0.04 2.40 2.57 2bigA1 GLN 73 HG3 -0.00 0.00 0.03 -0.04 2.39 2.39 2bigA1 GLN 73 HE21 -0.02 0.03 0.01 -0.04 6.97 6.95 2bigA1 GLN 73 HE22 0.00 0.03 0.00 -0.04 7.69 7.68 2bigA1 GLY 74 H -0.04 0.13 0.09 -0.55 8.43 8.07 2bigA1 GLY 74 HA2 -0.04 0.06 0.29 -0.51 4.01 3.82 2bigA1 GLY 74 HA3 -0.06 0.27 0.69 -0.51 4.01 4.40 2bigA1 GLY 75 H -0.06 0.12 -0.25 -0.55 8.43 7.69 2bigA1 GLY 75 HA2 -0.08 -0.00 0.28 -0.51 4.01 3.69 2bigA1 GLY 75 HA3 -0.10 0.13 0.46 -0.51 4.01 4.00 2bigA1 ALA 76 H -0.16 0.13 0.15 -0.55 8.40 7.97 2bigA1 ALA 76 HA -0.08 0.13 0.49 -0.75 4.34 4.12 2bigA1 ALA 76 HB3 -0.14 -0.02 0.10 -0.04 1.41 1.30 2bigA1 SER 77 H -0.30 0.06 -0.20 -0.55 8.46 7.48 2bigA1 SER 77 HA -1.13 0.07 0.28 -0.75 4.49 2.95 2bigA1 SER 77 HB2 -0.09 0.10 0.06 -0.04 3.95 3.98 2bigA1 SER 77 HB3 -0.00 0.09 0.00 -0.04 3.93 3.98 2bigA1 LEU 78 H -0.17 0.33 -0.41 -0.55 8.37 7.58 2bigA1 LEU 78 HA -0.06 0.10 0.53 -0.75 4.35 4.16 2bigA1 LEU 78 HB2 -0.07 0.05 0.08 -0.04 1.64 1.66 2bigA1 LEU 78 HB3 -0.10 0.06 -0.08 -0.04 1.64 1.47 2bigA1 LEU 78 HG -0.09 -0.04 -0.09 -0.04 1.64 1.39 2bigA1 LEU 78 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.88 2bigA1 LEU 78 HD23 -0.07 0.02 -0.04 -0.04 0.89 0.77 2bigA1 GLN 79 H -0.25 0.24 -0.36 -0.55 8.47 7.55 2bigA1 GLN 79 HA -0.17 0.03 0.39 -0.75 4.36 3.86 2bigA1 GLN 79 HB2 -0.65 0.12 0.07 -0.04 2.15 1.64 2bigA1 GLN 79 HB3 -1.00 -0.01 -0.05 -0.04 2.02 0.92 2bigA1 GLN 79 HG2 -0.18 0.08 -0.09 -0.04 2.40 2.17 2bigA1 GLN 79 HG3 -0.23 -0.08 -0.12 -0.04 2.39 1.92 2bigA1 GLN 79 HE21 -0.09 0.07 -0.17 -0.04 6.97 6.74 2bigA1 GLN 79 HE22 -0.11 0.01 -0.22 -0.04 7.69 7.34 2bigA1 PHE 80 H -0.19 0.31 -0.39 -0.55 8.34 7.52 2bigA1 PHE 80 HA 0.01 -0.02 0.33 -0.75 4.62 4.19 2bigA1 PHE 80 HB2 0.05 0.19 0.07 -0.04 3.15 3.41 2bigA1 PHE 80 HB3 0.05 0.04 0.07 -0.04 3.06 3.18 2bigA1 PHE 80 HD2 0.19 0.05 -0.09 -0.04 7.28 7.38 2bigA1 PHE 80 HE2 0.45 -0.06 -0.07 -0.04 7.38 7.65 2bigA1 PHE 80 HZ 0.33 -0.12 -0.05 -0.04 7.32 7.45 2bigA1 THR 81 H 0.07 0.24 -0.34 -0.55 8.28 7.71 2bigA1 THR 81 HA 0.08 0.19 0.77 -0.75 4.39 4.67 2bigA1 THR 81 HB 0.07 -0.05 0.02 -0.04 4.32 4.32 2bigA1 THR 81 HG23 0.00 0.02 0.02 -0.04 1.22 1.22 2bigA1 MET 82 H -0.03 0.50 0.08 -0.55 8.47 8.47 2bigA1 MET 82 HA -0.07 0.08 0.30 -0.75 4.52 4.08 2bigA1 MET 82 HB2 -0.13 0.00 0.03 -0.04 2.15 2.00 2bigA1 MET 82 HB3 -0.12 0.00 0.03 -0.04 2.03 1.90 2bigA1 MET 82 HG2 -0.85 -0.05 -0.14 -0.04 2.63 1.55 2bigA1 MET 82 HG3 -0.32 0.22 0.05 -0.04 2.56 2.47 2bigA1 MET 82 HE3 -0.59 -0.02 -0.37 -0.04 2.10 1.08 2bigA1 LEU 83 H 0.03 0.50 -0.27 -0.55 8.37 8.08 2bigA1 LEU 83 HA 0.18 -0.01 0.31 -0.75 4.35 4.08 2bigA1 LEU 83 HB2 -0.05 -0.10 -0.02 -0.04 1.64 1.43 2bigA1 LEU 83 HB3 -0.01 0.18 0.03 -0.04 1.64 1.81 2bigA1 LEU 83 HG -0.40 0.04 -0.39 -0.04 1.64 0.84 2bigA1 LEU 83 HD13 -0.33 -0.01 -0.13 -0.04 0.93 0.42 2bigA1 LEU 83 HD23 -0.27 -0.02 -0.14 -0.04 0.89 0.42 2bigA1 PRO 84 HA 0.26 -0.07 0.43 -0.51 4.44 4.54 2bigA1 PRO 84 HB2 0.15 0.11 -0.01 -0.04 2.28 2.49 2bigA1 PRO 84 HB3 0.30 -0.06 0.07 -0.04 2.02 2.30 2bigA1 PRO 84 HG2 0.10 0.15 0.05 -0.04 2.03 2.29 2bigA1 PRO 84 HG3 0.15 0.01 -0.00 -0.04 2.03 2.15 2bigA1 PRO 84 HD2 0.09 -0.01 -0.42 -0.04 3.68 3.30 2bigA1 PRO 84 HD3 0.13 0.01 0.01 -0.04 3.65 3.75 2bigA1 MET 85 H 0.07 0.57 -0.32 -0.55 8.47 8.24 2bigA1 MET 85 HA 0.05 0.05 0.31 -0.75 4.52 4.18 2bigA1 MET 85 HB2 -0.00 0.00 0.11 -0.04 2.15 2.22 2bigA1 MET 85 HB3 -0.00 -0.06 -0.09 -0.04 2.03 1.84 2bigA1 MET 85 HG2 0.02 -0.02 0.01 -0.04 2.63 2.60 2bigA1 MET 85 HG3 0.02 0.10 -0.03 -0.04 2.56 2.61 2bigA1 MET 85 HE3 0.00 -0.03 -0.05 -0.04 2.10 1.98 2bigA1 ASN 86 H 0.10 0.40 -0.27 -0.55 8.53 8.21 2bigA1 ASN 86 HA 0.06 0.10 0.79 -0.75 4.76 4.96 2bigA1 ASN 86 HB2 0.28 0.09 0.16 -0.04 2.88 3.37 2bigA1 ASN 86 HB3 0.19 -0.04 0.04 -0.04 2.79 2.94 2bigA1 ASN 86 HD21 -0.21 0.48 0.25 -0.04 7.03 7.51 2bigA1 ASN 86 HD22 -0.03 0.51 0.16 -0.04 7.74 8.33 2bigA1 LEU 87 H 0.13 0.37 0.05 -0.55 8.37 8.37 2bigA1 LEU 87 HA 0.09 0.23 0.94 -0.75 4.35 4.86 2bigA1 LEU 87 HB2 0.16 -0.01 -0.05 -0.04 1.64 1.70 2bigA1 LEU 87 HB3 0.22 0.00 -0.02 -0.04 1.64 1.80 2bigA1 LEU 87 HG 0.03 -0.06 -0.14 -0.04 1.64 1.44 2bigA1 LEU 87 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2bigA1 LEU 87 HD23 0.03 0.05 -0.02 -0.04 0.89 0.91 2bigA1 LEU 88 H 0.16 0.48 0.03 -0.55 8.37 8.50 2bigA1 LEU 88 HA 0.09 -0.00 0.56 -0.75 4.35 4.25 2bigA1 LEU 88 HB2 0.27 -0.17 0.05 -0.04 1.64 1.75 2bigA1 LEU 88 HB3 0.13 0.20 0.18 -0.04 1.64 2.12 2bigA1 LEU 88 HG 0.06 0.05 -0.15 -0.04 1.64 1.56 2bigA1 LEU 88 HD13 -0.03 0.03 -0.24 -0.04 0.93 0.65 2bigA1 LEU 88 HD23 0.11 -0.02 -0.13 -0.04 0.89 0.81 2bigA1 THR 89 H 0.05 0.29 0.10 -0.55 8.28 8.16 2bigA1 THR 89 HA 0.03 0.18 0.60 -0.75 4.39 4.45 2bigA1 THR 89 HB 0.02 -0.10 0.12 -0.04 4.32 4.32 2bigA1 THR 89 HG23 0.04 0.05 -0.12 -0.04 1.22 1.14 2bigA1 LYS 90 H 0.02 0.11 0.16 -0.55 8.42 8.15 2bigA1 LYS 90 HA 0.01 0.03 0.47 -0.75 4.32 4.08 2bigA1 LYS 90 HB2 0.01 0.04 0.18 -0.04 1.87 2.05 2bigA1 LYS 90 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 2bigA1 LYS 90 HG2 0.01 0.01 -0.11 -0.04 1.46 1.32 2bigA1 LYS 90 HG3 0.01 -0.01 0.09 -0.04 1.46 1.51 2bigA1 LYS 90 HD2 0.01 0.01 0.03 -0.04 1.69 1.70 2bigA1 LYS 90 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2bigA1 LYS 90 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.93 2bigA1 LYS 90 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2bigA1 GLY 91 H 0.01 0.11 0.23 -0.55 8.43 8.24 2bigA1 GLY 91 HA2 0.00 -0.06 0.40 -0.51 4.01 3.84 2bigA1 GLY 91 HA3 0.00 0.12 0.66 -0.51 4.01 4.28 2bigA1 THR 92 H 0.00 0.54 -0.18 -0.55 8.28 8.09 2bigA1 THR 92 HA -0.02 0.27 0.92 -0.75 4.39 4.81 2bigA1 THR 92 HB -0.04 -0.04 0.07 -0.04 4.32 4.27 2bigA1 THR 92 HG23 -0.00 0.02 -0.18 -0.04 1.22 1.01 2bigA1 ILE 93 H -0.07 0.37 0.35 -0.55 8.25 8.35 2bigA1 ILE 93 HA -0.03 0.35 0.86 -0.75 4.18 4.60 2bigA1 ILE 93 HB -0.06 -0.09 -0.10 -0.04 1.89 1.59 2bigA1 ILE 93 HG12 -0.01 0.04 -0.31 -0.04 1.49 1.17 2bigA1 ILE 93 HG13 -0.03 0.05 -0.47 -0.04 1.21 0.71 2bigA1 ILE 93 HG23 0.00 -0.03 -0.58 -0.04 0.93 0.28 2bigA1 ILE 93 HD13 -0.06 -0.04 -0.20 -0.04 0.88 0.54 2bigA1 GLY 94 H -0.03 0.84 0.33 -0.55 8.43 9.03 2bigA1 GLY 94 HA2 -0.96 0.07 0.80 -0.51 4.01 3.41 2bigA1 GLY 94 HA3 -0.07 0.04 0.35 -0.51 4.01 3.82 2bigA1 ASN 95 H -0.37 0.51 0.27 -0.55 8.53 8.40 2bigA1 ASN 95 HA 0.16 0.15 0.80 -0.75 4.76 5.12 2bigA1 ASN 95 HB2 -0.03 0.01 0.05 -0.04 2.88 2.87 2bigA1 ASN 95 HB3 -0.01 0.02 0.26 -0.04 2.79 3.02 2bigA1 ASN 95 HD21 0.09 0.50 0.16 -0.04 7.03 7.74 2bigA1 ASN 95 HD22 0.08 -0.10 0.04 -0.04 7.74 7.71 2bigA1 TYR 96 H 0.25 0.61 0.46 -0.55 8.29 9.05 2bigA1 TYR 96 HA 0.15 0.19 1.02 -0.75 4.56 5.16 2bigA1 TYR 96 HB2 0.03 0.06 0.15 -0.04 3.06 3.25 2bigA1 TYR 96 HB3 0.06 -0.05 -0.09 -0.04 2.98 2.86 2bigA1 TYR 96 HD2 -0.00 0.07 -0.17 -0.04 7.15 7.01 2bigA1 TYR 96 HE2 -0.33 -0.02 -0.18 -0.04 6.85 6.28 2bigA1 VAL 97 H 0.12 0.75 0.38 -0.55 8.24 8.94 2bigA1 VAL 97 HA -0.03 0.16 1.02 -0.75 4.13 4.52 2bigA1 VAL 97 HB 0.10 -0.06 0.22 -0.04 2.12 2.33 2bigA1 VAL 97 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.76 2bigA1 VAL 97 HG23 -0.49 0.02 -0.11 -0.04 0.95 0.33 2bigA1 LEU 98 H 0.09 0.67 0.34 -0.55 8.37 8.92 2bigA1 LEU 98 HA 0.12 0.03 0.79 -0.75 4.35 4.54 2bigA1 LEU 98 HB2 0.18 -0.07 0.30 -0.04 1.64 2.01 2bigA1 LEU 98 HB3 0.23 -0.04 0.06 -0.04 1.64 1.85 2bigA1 LEU 98 HG 0.09 0.10 -0.03 -0.04 1.64 1.77 2bigA1 LEU 98 HD13 0.06 0.01 -0.02 -0.04 0.93 0.95 2bigA1 LEU 98 HD23 0.06 0.01 -0.25 -0.04 0.89 0.67 2bigA1 THR 99 H 0.03 0.08 0.25 -0.55 8.28 8.09 2bigA1 THR 99 HA 0.15 0.18 0.93 -0.75 4.39 4.90 2bigA1 THR 99 HB 0.10 0.06 0.11 -0.04 4.32 4.54 2bigA1 THR 99 HG23 0.13 0.02 -0.17 -0.04 1.22 1.17 2bigA1 GLY 100 H -0.49 0.13 0.19 -0.55 8.43 7.71 2bigA1 GLY 100 HA2 -1.55 0.25 0.18 -0.51 4.01 2.38 2bigA1 GLY 100 HA3 -0.22 0.03 0.56 -0.51 4.01 3.87 2bigA1 SER 101 H 0.06 0.22 0.14 -0.55 8.46 8.34 2bigA1 SER 101 HA -0.09 0.16 0.50 -0.75 4.49 4.30 2bigA1 SER 101 HB2 -0.04 0.15 0.07 -0.04 3.95 4.09 2bigA1 SER 101 HB3 -0.37 -0.08 0.13 -0.04 3.93 3.57 2bigA1 TRP 102 H -0.02 0.05 -0.03 -0.55 7.97 7.43 2bigA1 TRP 102 HA 0.05 0.15 0.51 -0.75 4.62 4.58 2bigA1 TRP 102 HB2 0.08 -0.04 0.10 -0.04 3.23 3.33 2bigA1 TRP 102 HB3 0.20 0.06 0.04 -0.04 3.23 3.49 2bigA1 TRP 102 HD1 0.05 -0.19 0.11 -0.04 7.22 7.15 2bigA1 TRP 102 HE1 -0.01 0.11 -0.01 -0.04 10.20 10.25 2bigA1 TRP 102 HE3 0.40 -0.02 0.04 -0.04 7.59 7.97 2bigA1 TRP 102 HZ2 0.07 0.09 -0.02 -0.04 7.44 7.54 2bigA1 TRP 102 HZ3 0.26 0.04 -0.02 -0.04 7.13 7.37 2bigA1 TRP 102 HH2 0.11 0.06 -0.02 -0.04 7.19 7.30 2bigA1 SER 103 H 0.10 0.01 -0.37 -0.55 8.46 7.65 2bigA1 SER 103 HA 0.16 0.11 0.43 -0.75 4.49 4.44 2bigA1 SER 103 HB2 -0.01 0.09 0.20 -0.04 3.95 4.18 2bigA1 SER 103 HB3 0.14 0.21 0.09 -0.04 3.93 4.33 2bigA1 GLU 104 H -0.05 0.29 -0.16 -0.55 8.60 8.13 2bigA1 GLU 104 HA -0.07 0.05 0.39 -0.75 4.29 3.91 2bigA1 GLU 104 HB2 -0.06 0.12 0.17 -0.04 2.09 2.28 2bigA1 GLU 104 HB3 -0.04 0.03 0.01 -0.04 1.99 1.95 2bigA1 GLU 104 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 2bigA1 GLU 104 HG3 0.01 0.08 0.10 -0.04 2.34 2.50 2bigA1 LYS 105 H -0.09 0.41 -0.16 -0.55 8.42 8.03 2bigA1 LYS 105 HA -0.07 0.06 0.44 -0.75 4.32 4.00 2bigA1 LYS 105 HB2 0.13 0.01 0.13 -0.04 1.87 2.09 2bigA1 LYS 105 HB3 0.23 -0.00 0.02 -0.04 1.79 1.99 2bigA1 LYS 105 HG2 -0.06 0.02 -0.01 -0.04 1.46 1.37 2bigA1 LYS 105 HG3 -0.20 0.04 -0.02 -0.04 1.46 1.24 2bigA1 LYS 105 HD2 0.22 -0.06 -0.02 -0.04 1.69 1.79 2bigA1 LYS 105 HD3 0.12 0.04 -0.01 -0.04 1.68 1.79 2bigA1 LYS 105 HE2 -0.10 0.05 -0.03 -0.04 2.99 2.86 2bigA1 LYS 105 HE3 -0.47 -0.07 -0.06 -0.04 2.99 2.36 2bigA1 ALA 106 H -0.48 0.37 -0.25 -0.55 8.40 7.51 2bigA1 ALA 106 HA -0.78 0.04 0.53 -0.75 4.34 3.38 2bigA1 ALA 106 HB3 -0.46 0.01 0.07 -0.04 1.41 1.00 2bigA1 LEU 107 H -0.40 0.49 -0.09 -0.55 8.37 7.83 2bigA1 LEU 107 HA -1.34 0.04 0.41 -0.75 4.35 2.71 2bigA1 LEU 107 HB2 -0.53 -0.04 0.07 -0.04 1.64 1.10 2bigA1 LEU 107 HB3 -0.27 0.07 0.16 -0.04 1.64 1.56 2bigA1 LEU 107 HG -0.22 0.04 -0.33 -0.04 1.64 1.09 2bigA1 LEU 107 HD13 -0.27 -0.00 -0.01 -0.04 0.93 0.61 2bigA1 LEU 107 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.68 2bigA1 LYS 108 H -0.20 0.52 -0.20 -0.55 8.42 7.99 2bigA1 LYS 108 HA -0.09 0.00 0.36 -0.75 4.32 3.84 2bigA1 LYS 108 HB2 -0.07 -0.02 0.09 -0.04 1.87 1.83 2bigA1 LYS 108 HB3 -0.06 0.10 0.14 -0.04 1.79 1.92 2bigA1 LYS 108 HG2 -0.01 0.03 -0.28 -0.04 1.46 1.16 2bigA1 LYS 108 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.37 2bigA1 LYS 108 HD2 -0.01 -0.03 -0.02 -0.04 1.69 1.58 2bigA1 LYS 108 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2bigA1 LYS 108 HE2 0.02 0.01 -0.06 -0.04 2.99 2.93 2bigA1 LYS 108 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2bigA1 GLU 109 H -0.09 0.36 -0.28 -0.55 8.60 8.05 2bigA1 GLU 109 HA 0.02 0.01 0.44 -0.75 4.29 4.01 2bigA1 GLU 109 HB2 0.08 0.18 -0.04 -0.04 2.09 2.27 2bigA1 GLU 109 HB3 0.09 -0.03 -0.17 -0.04 1.99 1.84 2bigA1 GLU 109 HG2 0.12 0.17 0.04 -0.04 2.34 2.63 2bigA1 GLU 109 HG3 0.22 -0.08 -0.10 -0.04 2.34 2.34 2bigA1 ALA 110 H -0.09 0.36 -0.15 -0.55 8.40 7.97 2bigA1 ALA 110 HA 0.09 0.06 0.52 -0.75 4.34 4.25 2bigA1 ALA 110 HB3 0.13 0.01 0.09 -0.04 1.41 1.60 2bigA1 LYS 111 H -0.07 0.44 -0.21 -0.55 8.42 8.03 2bigA1 LYS 111 HA -0.00 0.13 0.36 -0.75 4.32 4.06 2bigA1 LYS 111 HB2 -0.04 0.18 0.14 -0.04 1.87 2.11 2bigA1 LYS 111 HB3 -0.02 -0.05 0.02 -0.04 1.79 1.69 2bigA1 LYS 111 HG2 -0.03 -0.04 0.03 -0.04 1.46 1.38 2bigA1 LYS 111 HG3 -0.10 0.15 -0.01 -0.04 1.46 1.46 2bigA1 LYS 111 HD2 -0.05 -0.03 -0.04 -0.04 1.69 1.53 2bigA1 LYS 111 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 2bigA1 LYS 111 HE2 -0.03 -0.00 -0.05 -0.04 2.99 2.86 2bigA1 LYS 111 HE3 -0.08 -0.03 -0.10 -0.04 2.99 2.74 2bigA1 LEU 112 H 0.00 0.32 -0.44 -0.55 8.37 7.71 2bigA1 LEU 112 HA 0.01 0.02 0.49 -0.75 4.35 4.11 2bigA1 LEU 112 HB2 0.02 0.20 0.08 -0.04 1.64 1.90 2bigA1 LEU 112 HB3 0.02 -0.07 0.08 -0.04 1.64 1.63 2bigA1 LEU 112 HG 0.01 0.14 0.06 -0.04 1.64 1.80 2bigA1 LEU 112 HD13 0.02 -0.03 0.00 -0.04 0.93 0.88 2bigA1 LEU 112 HD23 0.01 -0.02 -0.00 -0.04 0.89 0.83 2bigA1 LEU 113 H 0.03 0.51 -0.37 -0.55 8.37 7.99 2bigA1 LEU 113 HA 0.03 0.17 1.02 -0.75 4.35 4.81 2bigA1 LEU 113 HB2 0.07 0.03 0.03 -0.04 1.64 1.73 2bigA1 LEU 113 HB3 0.05 0.02 0.01 -0.04 1.64 1.68 2bigA1 LEU 113 HG 0.04 -0.04 -0.27 -0.04 1.64 1.33 2bigA1 LEU 113 HD13 0.05 -0.03 -0.08 -0.04 0.93 0.83 2bigA1 LEU 113 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 2bigA1 GLY 114 H 0.03 0.43 0.11 -0.55 8.43 8.46 2bigA1 GLY 114 HA2 0.03 -0.00 0.35 -0.51 4.01 3.87 2bigA1 GLY 114 HA3 0.04 0.09 0.37 -0.51 4.01 4.00 2bigA1 GLU 115 H 0.02 0.20 0.18 -0.55 8.60 8.45 2bigA1 GLU 115 HA 0.02 0.06 0.54 -0.75 4.29 4.16 2bigA1 GLU 115 HB2 0.02 -0.03 0.12 -0.04 2.09 2.15 2bigA1 GLU 115 HB3 0.01 0.19 0.13 -0.04 1.99 2.28 2bigA1 GLU 115 HG2 0.03 0.01 -0.18 -0.04 2.34 2.16 2bigA1 GLU 115 HG3 0.03 -0.03 0.11 -0.04 2.34 2.41 2bigA1 THR 116 H 0.04 0.20 0.27 -0.55 8.28 8.24 2bigA1 THR 116 HA 0.09 0.20 1.02 -0.75 4.39 4.94 2bigA1 THR 116 HB 0.07 -0.02 0.16 -0.04 4.32 4.49 2bigA1 THR 116 HG23 0.03 0.06 -0.26 -0.04 1.22 1.00 2bigA1 HIS 117 H 0.20 0.58 0.39 -0.55 8.41 9.03 2bigA1 HIS 117 HA 0.03 0.11 0.66 -0.75 4.63 4.68 2bigA1 HIS 117 HB2 0.02 0.08 -0.34 -0.04 3.26 2.98 2bigA1 HIS 117 HB3 0.03 -0.07 -0.13 -0.04 3.20 2.99 2bigA1 HIS 117 HD2 0.02 0.03 0.00 -0.04 6.97 6.97 2bigA1 HIS 117 HE1 0.02 0.06 -0.07 -0.04 7.75 7.71 2bigA1 ILE 118 H -0.58 0.23 0.13 -0.55 8.25 7.48 2bigA1 ILE 118 HA 0.02 0.24 1.05 -0.75 4.18 4.73 2bigA1 ILE 118 HB -0.15 0.02 0.15 -0.04 1.89 1.87 2bigA1 ILE 118 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 2bigA1 ILE 118 HG13 -0.05 -0.05 -0.25 -0.04 1.21 0.81 2bigA1 ILE 118 HG23 -0.01 -0.01 -0.11 -0.04 0.93 0.75 2bigA1 ILE 118 HD13 -0.04 -0.00 -0.03 -0.04 0.88 0.77 2bigA1 ALA 119 H 0.05 0.50 0.24 -0.55 8.40 8.64 2bigA1 ALA 119 HA 0.18 0.24 0.60 -0.75 4.34 4.60 2bigA1 ALA 119 HB3 -0.07 -0.04 -0.06 -0.04 1.41 1.21 2bigA1 ALA 120 H -0.05 0.28 0.15 -0.55 8.40 8.24 2bigA1 ALA 120 HA 0.04 0.17 0.42 -0.75 4.34 4.22 2bigA1 ALA 120 HB3 0.07 0.04 -0.13 -0.04 1.41 1.35 2bigA1 SER 121 H 0.06 0.34 0.17 -0.55 8.46 8.48 2bigA1 SER 121 HA 0.12 0.29 0.90 -0.75 4.49 5.05 2bigA1 SER 121 HB2 0.04 0.09 -0.15 -0.04 3.95 3.89 2bigA1 SER 121 HB3 0.01 0.06 0.02 -0.04 3.93 3.98 2bigA1 THR 122 H 0.19 0.51 0.25 -0.55 8.28 8.68 2bigA1 THR 122 HA -0.03 0.22 0.78 -0.75 4.39 4.60 2bigA1 THR 122 HB 0.01 -0.11 0.18 -0.04 4.32 4.36 2bigA1 THR 122 HG23 0.05 0.02 -0.21 -0.04 1.22 1.04 2bigA1 LYS 123 H -0.17 0.15 -0.13 -0.55 8.42 7.71 2bigA1 LYS 123 HA -1.64 0.05 0.26 -0.75 4.32 2.24 2bigA1 LYS 123 HB2 -0.20 -0.03 0.05 -0.04 1.87 1.65 2bigA1 LYS 123 HB3 -0.18 0.04 0.01 -0.04 1.79 1.62 2bigA1 LYS 123 HG2 -0.22 0.07 -0.18 -0.04 1.46 1.10 2bigA1 LYS 123 HG3 -0.30 -0.02 -0.03 -0.04 1.46 1.07 2bigA1 LYS 123 HD2 0.03 -0.04 -0.04 -0.04 1.69 1.60 2bigA1 LYS 123 HD3 -0.05 0.03 -0.06 -0.04 1.68 1.56 2bigA1 LYS 123 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.90 2bigA1 LYS 123 HE3 -0.04 0.04 -0.06 -0.04 2.99 2.89 2bigA1 ALA 124 H -0.16 0.11 -0.26 -0.55 8.40 7.54 2bigA1 ALA 124 HA -0.11 0.11 0.32 -0.75 4.34 3.90 2bigA1 ALA 124 HB3 -0.07 0.02 0.03 -0.04 1.41 1.36 2bigA1 ASN 125 H -0.14 0.11 -0.43 -0.55 8.53 7.51 2bigA1 ASN 125 HA -0.06 0.23 0.70 -0.75 4.76 4.87 2bigA1 ASN 125 HB2 -0.06 -0.07 0.05 -0.04 2.88 2.75 2bigA1 ASN 125 HB3 -0.05 -0.02 0.14 -0.04 2.79 2.81 2bigA1 ASN 125 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 2bigA1 ASN 125 HD22 -0.04 0.04 0.09 -0.04 7.74 7.79 2bigA1 SER 126 H -0.20 0.49 -0.38 -0.55 8.46 7.82 2bigA1 SER 126 HA -0.18 0.02 0.26 -0.75 4.49 3.83 2bigA1 SER 126 HB2 0.12 0.14 -0.15 -0.04 3.95 4.02 2bigA1 SER 126 HB3 0.25 -0.01 0.12 -0.04 3.93 4.25 2bigA1 TYR 127 H -0.30 0.43 -0.27 -0.55 8.29 7.59 2bigA1 TYR 127 HA -0.09 -0.07 0.19 -0.75 4.56 3.84 2bigA1 TYR 127 HB2 -1.02 0.19 -0.48 -0.04 3.06 1.70 2bigA1 TYR 127 HB3 -0.38 0.09 0.04 -0.04 2.98 2.69 2bigA1 TYR 127 HD2 -0.53 0.11 -0.26 -0.04 7.15 6.42 2bigA1 TYR 127 HE2 -0.07 0.06 -0.28 -0.04 6.85 6.51 2bigA1 GLN 128 H 0.01 0.12 -0.16 -0.55 8.47 7.89 2bigA1 GLN 128 HA -0.04 0.26 0.68 -0.75 4.36 4.51 2bigA1 GLN 128 HB2 -0.07 -0.09 0.06 -0.04 2.15 2.00 2bigA1 GLN 128 HB3 -0.13 -0.09 0.18 -0.04 2.02 1.94 2bigA1 GLN 128 HG2 -0.69 0.20 0.03 -0.04 2.40 1.90 2bigA1 GLN 128 HG3 -0.12 0.14 -0.09 -0.04 2.39 2.28 2bigA1 GLN 128 HE21 -0.04 -0.11 0.01 -0.04 6.97 6.78 2bigA1 GLN 128 HE22 -0.04 0.36 0.04 -0.04 7.69 8.00 2bigA1 SER 129 H 0.06 0.15 -0.13 -0.55 8.46 7.99 2bigA1 SER 129 HA 0.01 0.15 0.71 -0.75 4.49 4.61 2bigA1 SER 129 HB2 -0.03 0.04 0.01 -0.04 3.95 3.93 2bigA1 SER 129 HB3 -0.02 0.04 -0.32 -0.04 3.93 3.59 2bigA1 ILE 130 H -0.05 0.19 0.07 -0.55 8.25 7.92 2bigA1 ILE 130 HA -0.04 0.11 0.72 -0.75 4.18 4.21 2bigA1 ILE 130 HB -0.18 0.00 0.06 -0.04 1.89 1.74 2bigA1 ILE 130 HG12 -0.09 0.01 -0.08 -0.04 1.49 1.29 2bigA1 ILE 130 HG13 -0.27 0.05 -0.32 -0.04 1.21 0.62 2bigA1 ILE 130 HG23 -0.56 0.04 -0.09 -0.04 0.93 0.28 2bigA1 ILE 130 HD13 -0.10 -0.01 -0.27 -0.04 0.88 0.47 2bigA1 PRO 131 HA 0.05 0.04 0.41 -0.51 4.44 4.43 2bigA1 PRO 131 HB2 0.31 0.15 -0.16 -0.04 2.28 2.54 2bigA1 PRO 131 HB3 0.14 0.01 -0.05 -0.04 2.02 2.08 2bigA1 PRO 131 HG2 0.42 0.05 -0.14 -0.04 2.03 2.32 2bigA1 PRO 131 HG3 0.17 -0.05 -0.23 -0.04 2.03 1.88 2bigA1 PRO 131 HD2 0.08 0.07 0.08 -0.04 3.68 3.88 2bigA1 PRO 131 HD3 0.10 0.15 0.04 -0.04 3.65 3.91 2bigA1 ASP 132 H 0.02 0.10 0.13 -0.55 8.40 8.10 2bigA1 ASP 132 HA -0.23 0.11 0.52 -0.75 4.63 4.29 2bigA1 ASP 132 HB2 -0.01 -0.00 0.10 -0.04 2.71 2.75 2bigA1 ASP 132 HB3 -0.09 -0.07 0.03 -0.04 2.70 2.52 2bigA1 PHE 133 H -0.40 0.18 0.15 -0.55 8.34 7.72 2bigA1 PHE 133 HA -1.43 0.11 0.19 -0.75 4.62 2.74 2bigA1 PHE 133 HB2 -0.25 0.00 0.07 -0.04 3.15 2.93 2bigA1 PHE 133 HB3 -0.50 0.04 0.04 -0.04 3.06 2.60 2bigA1 PHE 133 HD2 -0.27 0.02 -0.11 -0.04 7.28 6.88 2bigA1 PHE 133 HE2 0.09 0.03 -0.26 -0.04 7.38 7.21 2bigA1 PHE 133 HZ 0.16 0.28 -0.16 -0.04 7.32 7.56 2bigA1 SER 134 H -0.06 0.03 -0.28 -0.55 8.46 7.60 2bigA1 SER 134 HA -0.01 0.12 0.39 -0.75 4.49 4.25 2bigA1 SER 134 HB2 0.00 0.06 0.07 -0.04 3.95 4.04 2bigA1 SER 134 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.92 2bigA1 GLU 135 H 0.07 0.45 -0.52 -0.55 8.60 8.05 2bigA1 GLU 135 HA 0.10 0.10 0.50 -0.75 4.29 4.24 2bigA1 GLU 135 HB2 0.28 0.10 -0.04 -0.04 2.09 2.39 2bigA1 GLU 135 HB3 0.16 -0.04 0.10 -0.04 1.99 2.17 2bigA1 GLU 135 HG2 0.06 0.02 0.00 -0.04 2.34 2.39 2bigA1 GLU 135 HG3 0.07 -0.08 0.01 -0.04 2.34 2.30 2bigA1 PHE 136 H 0.25 0.40 -0.37 -0.55 8.34 8.07 2bigA1 PHE 136 HA 0.10 0.15 0.21 -0.75 4.62 4.32 2bigA1 PHE 136 HB2 0.07 0.10 0.08 -0.04 3.15 3.36 2bigA1 PHE 136 HB3 0.07 -0.05 -0.17 -0.04 3.06 2.86 2bigA1 PHE 136 HD2 0.08 -0.02 -0.19 -0.04 7.28 7.10 2bigA1 PHE 136 HE2 0.08 0.00 -0.22 -0.04 7.38 7.20 2bigA1 PHE 136 HZ 0.33 -0.01 -0.12 -0.04 7.32 7.47 2bigA1 GLN 137 H 0.17 0.55 0.38 -0.55 8.47 9.03 2bigA1 GLN 137 HA 0.10 0.09 0.79 -0.75 4.36 4.58 2bigA1 GLN 137 HB2 0.30 -0.01 0.30 -0.04 2.15 2.69 2bigA1 GLN 137 HB3 0.19 -0.05 0.05 -0.04 2.02 2.17 2bigA1 GLN 137 HG2 0.10 -0.01 0.02 -0.04 2.40 2.47 2bigA1 GLN 137 HG3 0.12 0.21 0.17 -0.04 2.39 2.85 2bigA1 GLN 137 HE21 0.05 -0.07 0.03 -0.04 6.97 6.94 2bigA1 GLN 137 HE22 0.06 0.02 0.04 -0.04 7.69 7.77 2bigA1 LEU 138 H 0.01 0.23 0.15 -0.55 8.37 8.21 2bigA1 LEU 138 HA -0.01 0.10 0.65 -0.75 4.35 4.35 2bigA1 LEU 138 HB2 -0.19 0.02 -0.01 -0.04 1.64 1.41 2bigA1 LEU 138 HB3 -0.49 0.02 -0.06 -0.04 1.64 1.06 2bigA1 LEU 138 HG 0.05 0.13 -0.27 -0.04 1.64 1.52 2bigA1 LEU 138 HD13 -0.17 -0.01 -0.06 -0.04 0.93 0.65 2bigA1 LEU 138 HD23 0.16 0.01 -0.29 -0.04 0.89 0.73 2bigA1 ASN 139 H 0.00 0.20 0.12 -0.55 8.53 8.30 2bigA1 ASN 139 HA -0.08 0.23 0.95 -0.75 4.76 5.11 2bigA1 ASN 139 HB2 -0.07 -0.02 -0.09 -0.04 2.88 2.66 2bigA1 ASN 139 HB3 -0.09 -0.01 -0.03 -0.04 2.79 2.61 2bigA1 ASN 139 HD21 -1.14 0.04 -0.20 -0.04 7.03 5.70 2bigA1 ASN 139 HD22 -0.22 -0.03 -0.12 -0.04 7.74 7.34 2bigA1 GLU 140 H -0.02 0.18 0.12 -0.55 8.60 8.34 2bigA1 GLU 140 HA 0.07 0.10 0.39 -0.75 4.29 4.10 2bigA1 GLU 140 HB2 0.02 0.06 0.09 -0.04 2.09 2.22 2bigA1 GLU 140 HB3 0.00 -0.01 0.13 -0.04 1.99 2.07 2bigA1 GLU 140 HG2 -0.01 -0.06 0.09 -0.04 2.34 2.32 2bigA1 GLU 140 HG3 0.00 0.07 -0.10 -0.04 2.34 2.27 2bigA1 ASN 141 H -0.00 -0.02 -0.31 -0.55 8.53 7.65 2bigA1 ASN 141 HA 0.00 0.29 0.77 -0.75 4.76 5.06 2bigA1 ASN 141 HB2 -0.01 0.15 0.23 -0.04 2.88 3.21 2bigA1 ASN 141 HB3 -0.00 -0.03 0.03 -0.04 2.79 2.74 2bigA1 ASN 141 HD21 -0.02 -0.10 -0.09 -0.04 7.03 6.79 2bigA1 ASN 141 HD22 -0.01 0.65 0.17 -0.04 7.74 8.51 2bigA1 ASP 142 H 0.05 0.41 -0.41 -0.55 8.40 7.91 2bigA1 ASP 142 HA -0.08 0.03 0.73 -0.75 4.63 4.55 2bigA1 ASP 142 HB2 0.03 0.10 0.02 -0.04 2.71 2.81 2bigA1 ASP 142 HB3 -0.08 0.02 -0.09 -0.04 2.70 2.50 2bigA1 ALA 143 H -0.19 0.56 0.38 -0.55 8.40 8.60 2bigA1 ALA 143 HA -0.03 0.14 0.65 -0.75 4.34 4.34 2bigA1 ALA 143 HB3 -0.08 0.00 -0.02 -0.04 1.41 1.26 2bigA1 TYR 144 H -0.33 0.27 0.14 -0.55 8.29 7.81 2bigA1 TYR 144 HA -0.10 0.17 0.42 -0.75 4.56 4.30 2bigA1 TYR 144 HB2 -0.03 0.01 -0.03 -0.04 3.06 2.96 2bigA1 TYR 144 HB3 -0.03 0.17 -0.08 -0.04 2.98 3.00 2bigA1 TYR 144 HD2 -0.06 0.08 -0.47 -0.04 7.15 6.66 2bigA1 TYR 144 HE2 -0.21 -0.00 -0.22 -0.04 6.85 6.38 2bigA1 LEU 145 H 0.08 0.66 0.23 -0.55 8.37 8.80 2bigA1 LEU 145 HA 0.01 0.30 0.96 -0.75 4.35 4.86 2bigA1 LEU 145 HB2 0.09 -0.01 -0.06 -0.04 1.64 1.62 2bigA1 LEU 145 HB3 0.05 -0.02 0.09 -0.04 1.64 1.73 2bigA1 LEU 145 HG 0.01 -0.01 -0.29 -0.04 1.64 1.30 2bigA1 LEU 145 HD13 -0.02 0.02 -0.16 -0.04 0.93 0.72 2bigA1 LEU 145 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.86 2bigA1 HIS 146 H -0.06 0.69 0.41 -0.55 8.41 8.91 2bigA1 HIS 146 HA -0.02 0.33 1.06 -0.75 4.63 5.24 2bigA1 HIS 146 HB2 -0.21 0.03 -0.07 -0.04 3.26 2.97 2bigA1 HIS 146 HB3 -0.85 -0.03 0.11 -0.04 3.20 2.38 2bigA1 HIS 146 HD2 0.08 0.04 -0.15 -0.04 6.97 6.89 2bigA1 HIS 146 HE1 0.21 -0.13 -0.13 -0.04 7.75 7.66 2bigA1 ILE 147 H -0.35 0.72 0.49 -0.55 8.25 8.57 2bigA1 ILE 147 HA 0.09 0.17 0.93 -0.75 4.18 4.62 2bigA1 ILE 147 HB -0.19 -0.02 0.02 -0.04 1.89 1.66 2bigA1 ILE 147 HG12 -0.11 0.17 -0.01 -0.04 1.49 1.50 2bigA1 ILE 147 HG13 -0.23 -0.16 -0.28 -0.04 1.21 0.50 2bigA1 ILE 147 HG23 0.05 0.02 -0.20 -0.04 0.93 0.75 2bigA1 ILE 147 HD13 -0.24 0.02 -0.12 -0.04 0.88 0.50 2bigA1 THR 148 H 0.15 0.28 0.11 -0.55 8.28 8.28 2bigA1 THR 148 HA -0.01 0.17 0.91 -0.75 4.39 4.71 2bigA1 THR 148 HB 0.21 -0.03 0.08 -0.04 4.32 4.54 2bigA1 THR 148 HG23 0.19 -0.02 -0.09 -0.04 1.22 1.26 2bigA1 SER 149 H -0.05 0.41 0.09 -0.55 8.46 8.36 2bigA1 SER 149 HA 0.11 0.08 0.21 -0.75 4.49 4.13 2bigA1 SER 149 HB2 0.30 0.11 -0.05 -0.04 3.95 4.28 2bigA1 SER 149 HB3 0.04 0.02 -0.03 -0.04 3.93 3.92 2bigA1 ASN 150 H 0.12 0.09 -0.09 -0.55 8.53 8.10 2bigA1 ASN 150 HA 0.20 0.33 0.91 -0.75 4.76 5.46 2bigA1 ASN 150 HB2 0.15 0.08 -0.21 -0.04 2.88 2.86 2bigA1 ASN 150 HB3 0.12 -0.23 -0.11 -0.04 2.79 2.53 2bigA1 ASN 150 HD21 0.17 0.04 -0.24 -0.04 7.03 6.96 2bigA1 ASN 150 HD22 0.18 -0.19 -0.28 -0.04 7.74 7.41 2bigA1 ASN 151 H 0.20 0.91 0.18 -0.55 8.53 9.27 2bigA1 ASN 151 HA 0.26 -0.08 0.65 -0.75 4.76 4.83 2bigA1 ASN 151 HB2 0.20 0.05 0.22 -0.04 2.88 3.31 2bigA1 ASN 151 HB3 0.18 -0.17 0.08 -0.04 2.79 2.85 2bigA1 ASN 151 HD21 0.23 0.04 -0.17 -0.04 7.03 7.09 2bigA1 ASN 151 HD22 0.17 0.09 -0.27 -0.04 7.74 7.69 2bigA1 THR 152 H 0.34 0.17 0.16 -0.55 8.28 8.41 2bigA1 THR 152 HA 0.20 0.14 0.06 -0.75 4.39 4.04 2bigA1 THR 152 HB 0.46 -0.05 0.00 -0.04 4.32 4.69 2bigA1 THR 152 HG23 0.24 0.05 -0.02 -0.04 1.22 1.45 2bigA1 ILE 153 H 0.20 -0.13 -0.14 -0.55 8.25 7.63 2bigA1 ILE 153 HA -0.06 0.19 0.64 -0.75 4.18 4.19 2bigA1 ILE 153 HB -0.24 -0.22 0.11 -0.04 1.89 1.50 2bigA1 ILE 153 HG12 -0.55 0.08 0.04 -0.04 1.49 1.01 2bigA1 ILE 153 HG13 -0.02 -0.06 -0.03 -0.04 1.21 1.06 2bigA1 ILE 153 HG23 -0.64 0.03 -0.09 -0.04 0.93 0.20 2bigA1 ILE 153 HD13 -1.04 -0.03 -0.00 -0.04 0.88 -0.22 2bigA1 TYR 154 H 0.18 -0.00 -0.09 -0.55 8.29 7.83 2bigA1 TYR 154 HA -0.07 0.23 0.70 -0.75 4.56 4.66 2bigA1 TYR 154 HB2 0.07 -0.14 0.15 -0.04 3.06 3.10 2bigA1 TYR 154 HB3 0.20 0.33 0.11 -0.04 2.98 3.58 2bigA1 TYR 154 HD2 -0.20 -0.06 0.05 -0.04 7.15 6.91 2bigA1 TYR 154 HE2 -0.04 -0.08 -0.04 -0.04 6.85 6.65 2bigA1 GLY 155 H 0.18 0.33 0.00 -0.55 8.43 8.39 2bigA1 GLY 155 HA2 0.16 0.04 0.32 -0.51 4.01 4.02 2bigA1 GLY 155 HA3 0.19 0.03 0.43 -0.51 4.01 4.15 2bigA1 THR 156 H 0.21 0.05 0.06 -0.55 8.28 8.05 2bigA1 THR 156 HA 0.13 0.45 1.02 -0.75 4.39 5.24 2bigA1 THR 156 HB 0.09 -0.04 -0.06 -0.04 4.32 4.26 2bigA1 THR 156 HG23 0.19 0.02 -0.37 -0.04 1.22 1.02 2bigA1 GLN 157 H 0.08 0.59 0.18 -0.55 8.47 8.76 2bigA1 GLN 157 HA 0.21 0.12 0.95 -0.75 4.36 4.89 2bigA1 GLN 157 HB2 0.14 -0.17 -0.31 -0.04 2.15 1.77 2bigA1 GLN 157 HB3 0.10 0.16 -0.19 -0.04 2.02 2.04 2bigA1 GLN 157 HG2 0.13 0.35 -0.19 -0.04 2.40 2.64 2bigA1 GLN 157 HG3 0.17 -0.06 -0.00 -0.04 2.39 2.46 2bigA1 GLN 157 HE21 0.12 0.03 -0.07 -0.04 6.97 7.01 2bigA1 GLN 157 HE22 0.14 -0.03 -0.10 -0.04 7.69 7.65 2bigA1 TYR 158 H 0.46 0.54 0.30 -0.55 8.29 9.03 2bigA1 TYR 158 HA 0.03 -0.02 0.62 -0.75 4.56 4.43 2bigA1 TYR 158 HB2 0.02 -0.04 0.15 -0.04 3.06 3.16 2bigA1 TYR 158 HB3 -0.34 0.20 -0.00 -0.04 2.98 2.79 2bigA1 TYR 158 HD2 0.25 0.22 0.14 -0.04 7.15 7.72 2bigA1 TYR 158 HE2 0.30 0.00 -0.03 -0.04 6.85 7.09 2bigA1 GLN 159 H -0.04 0.09 0.25 -0.55 8.47 8.21 2bigA1 GLN 159 HA -0.04 0.17 0.67 -0.75 4.36 4.42 2bigA1 GLN 159 HB2 -0.08 -0.08 0.08 -0.04 2.15 2.03 2bigA1 GLN 159 HB3 -0.05 -0.01 0.08 -0.04 2.02 1.99 2bigA1 GLN 159 HG2 -0.07 -0.01 0.17 -0.04 2.40 2.45 2bigA1 GLN 159 HG3 -0.07 0.02 0.11 -0.04 2.39 2.41 2bigA1 GLN 159 HE21 0.01 0.00 -0.21 -0.04 6.97 6.74 2bigA1 GLN 159 HE22 -0.01 0.30 -0.13 -0.04 7.69 7.81 2bigA1 ASN 160 H -0.06 0.21 0.09 -0.55 8.53 8.23 2bigA1 ASN 160 HA -0.23 0.13 0.35 -0.75 4.76 4.25 2bigA1 ASN 160 HB2 0.08 -0.04 0.13 -0.04 2.88 3.00 2bigA1 ASN 160 HB3 -0.00 0.16 0.05 -0.04 2.79 2.95 2bigA1 ASN 160 HD21 -0.08 -0.02 -0.10 -0.04 7.03 6.79 2bigA1 ASN 160 HD22 -0.03 0.11 -0.17 -0.04 7.74 7.61 2bigA1 PHE 161 H 0.17 0.23 0.13 -0.55 8.34 8.32 2bigA1 PHE 161 HA 0.17 0.19 0.89 -0.75 4.62 5.11 2bigA1 PHE 161 HB2 -0.00 -0.01 -0.00 -0.04 3.15 3.10 2bigA1 PHE 161 HB3 -0.15 0.11 -0.04 -0.04 3.06 2.94 2bigA1 PHE 161 HD2 0.05 0.01 -0.08 -0.04 7.28 7.21 2bigA1 PHE 161 HE2 -0.04 -0.03 -0.12 -0.04 7.38 7.15 2bigA1 PHE 161 HZ 0.04 -0.02 -0.14 -0.04 7.32 7.17 2bigA1 PRO 162 HA -0.24 0.03 0.43 -0.51 4.44 4.15 2bigA1 PRO 162 HB2 -0.26 0.09 -0.14 -0.04 2.28 1.93 2bigA1 PRO 162 HB3 -1.30 -0.01 0.04 -0.04 2.02 0.70 2bigA1 PRO 162 HG2 -0.11 0.05 -0.01 -0.04 2.03 1.93 2bigA1 PRO 162 HG3 -0.00 0.02 -0.01 -0.04 2.03 1.99 2bigA1 PRO 162 HD2 0.05 0.08 0.15 -0.04 3.68 3.91 2bigA1 PRO 162 HD3 -0.35 0.13 0.16 -0.04 3.65 3.55 2bigA1 GLU 163 H -0.04 0.11 0.14 -0.55 8.60 8.27 2bigA1 GLU 163 HA -0.06 0.18 0.82 -0.75 4.29 4.47 2bigA1 GLU 163 HB2 0.00 -0.05 0.19 -0.04 2.09 2.19 2bigA1 GLU 163 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.96 2bigA1 GLU 163 HG2 0.01 0.02 -0.03 -0.04 2.34 2.30 2bigA1 GLU 163 HG3 0.02 -0.02 0.03 -0.04 2.34 2.32 2bigA1 ILE 164 H -0.06 0.36 0.15 -0.55 8.25 8.15 2bigA1 ILE 164 HA 0.09 0.00 0.64 -0.75 4.18 4.16 2bigA1 ILE 164 HB -0.04 0.09 0.18 -0.04 1.89 2.08 2bigA1 ILE 164 HG12 -0.06 0.09 -0.42 -0.04 1.49 1.06 2bigA1 ILE 164 HG13 0.03 -0.01 -0.11 -0.04 1.21 1.08 2bigA1 ILE 164 HG23 0.09 0.05 -0.11 -0.04 0.93 0.92 2bigA1 ILE 164 HD13 0.10 0.03 -0.25 -0.04 0.88 0.73 2bigA1 ASN 165 H 0.13 0.08 0.15 -0.55 8.53 8.35 2bigA1 ASN 165 HA 0.02 0.29 0.95 -0.75 4.76 5.26 2bigA1 ASN 165 HB2 0.05 0.00 -0.04 -0.04 2.88 2.86 2bigA1 ASN 165 HB3 0.02 0.03 0.08 -0.04 2.79 2.88 2bigA1 ASN 165 HD21 0.01 0.01 -0.11 -0.04 7.03 6.90 2bigA1 ASN 165 HD22 0.02 0.00 -0.06 -0.04 7.74 7.67 2bigA1 HIS 166 H 0.36 -0.01 0.09 -0.55 8.41 8.30 2bigA1 HIS 166 HA -0.00 0.19 0.57 -0.75 4.63 4.63 2bigA1 HIS 166 HB2 -0.01 0.08 0.09 -0.04 3.26 3.39 2bigA1 HIS 166 HB3 -0.00 -0.08 0.03 -0.04 3.20 3.11 2bigA1 HIS 166 HD2 -0.02 0.21 -0.07 -0.04 6.97 7.04 2bigA1 HIS 166 HE1 0.02 -0.02 -0.11 -0.04 7.75 7.59 2bigA1 ALA 167 H -0.25 0.19 -0.23 -0.55 8.40 7.56 2bigA1 ALA 167 HA -0.17 0.21 0.48 -0.75 4.34 4.11 2bigA1 ALA 167 HB3 -0.47 0.04 -0.36 -0.04 1.41 0.59 2bigA1 PRO 168 HA -0.04 0.09 0.58 -0.51 4.44 4.55 2bigA1 PRO 168 HB2 0.00 -0.06 -0.04 -0.04 2.28 2.14 2bigA1 PRO 168 HB3 -0.02 0.04 0.12 -0.04 2.02 2.11 2bigA1 PRO 168 HG2 0.07 -0.00 0.21 -0.04 2.03 2.27 2bigA1 PRO 168 HG3 0.01 0.08 0.12 -0.04 2.03 2.19 2bigA1 PRO 168 HD2 -0.04 0.33 0.15 -0.04 3.68 4.09 2bigA1 PRO 168 HD3 -0.04 0.12 0.12 -0.04 3.65 3.82 2bigA1 LEU 169 H -0.05 0.22 0.30 -0.55 8.37 8.29 2bigA1 LEU 169 HA -0.00 0.21 0.92 -0.75 4.35 4.72 2bigA1 LEU 169 HB2 -0.12 0.02 0.20 -0.04 1.64 1.69 2bigA1 LEU 169 HB3 -0.24 0.13 0.35 -0.04 1.64 1.84 2bigA1 LEU 169 HG -0.04 -0.08 -0.22 -0.04 1.64 1.26 2bigA1 LEU 169 HD13 -0.02 0.03 0.01 -0.04 0.93 0.90 2bigA1 LEU 169 HD23 -0.60 0.02 -0.04 -0.04 0.89 0.23 2bigA1 ILE 170 H 0.01 0.78 0.46 -0.55 8.25 8.96 2bigA1 ILE 170 HA 0.03 0.31 1.06 -0.75 4.18 4.83 2bigA1 ILE 170 HB -0.03 -0.09 0.02 -0.04 1.89 1.75 2bigA1 ILE 170 HG12 0.02 0.08 -0.26 -0.04 1.49 1.29 2bigA1 ILE 170 HG13 -0.30 0.00 -0.18 -0.04 1.21 0.70 2bigA1 ILE 170 HG23 0.06 -0.02 -0.15 -0.04 0.93 0.78 2bigA1 ILE 170 HD13 -0.06 0.01 -0.20 -0.04 0.88 0.59 2bigA1 ALA 171 H -0.16 0.54 0.37 -0.55 8.40 8.61 2bigA1 ALA 171 HA -0.42 0.31 1.20 -0.75 4.34 4.68 2bigA1 ALA 171 HB3 -0.40 -0.00 -0.10 -0.04 1.41 0.86 2bigA1 ASP 172 H -0.49 0.62 0.35 -0.55 8.40 8.34 2bigA1 ASP 172 HA -1.21 0.16 0.85 -0.75 4.63 3.68 2bigA1 ASP 172 HB2 0.03 0.11 0.13 -0.04 2.71 2.93 2bigA1 ASP 172 HB3 -0.02 -0.02 0.32 -0.04 2.70 2.95 2bigA1 MET 173 H -0.43 0.84 0.32 -0.55 8.47 8.65 2bigA1 MET 173 HA -0.14 0.06 0.87 -0.75 4.52 4.55 2bigA1 MET 173 HB2 -0.24 0.12 0.02 -0.04 2.15 2.01 2bigA1 MET 173 HB3 -0.15 -0.04 0.09 -0.04 2.03 1.88 2bigA1 MET 173 HG2 -0.28 -0.06 -0.18 -0.04 2.63 2.06 2bigA1 MET 173 HG3 -0.44 0.08 -0.20 -0.04 2.56 1.96 2bigA1 MET 173 HE3 -1.26 0.02 -0.12 -0.04 2.10 0.69 2bigA1 SER 174 H -0.20 0.09 -0.12 -0.55 8.46 7.68 2bigA1 SER 174 HA -0.14 0.05 0.46 -0.75 4.49 4.10 2bigA1 SER 174 HB2 -0.23 0.02 0.13 -0.04 3.95 3.84 2bigA1 SER 174 HB3 -0.21 0.08 0.09 -0.04 3.93 3.84 2bigA1 SER 175 H -0.04 0.04 -0.23 -0.55 8.46 7.68 2bigA1 SER 175 HA -0.07 0.22 0.61 -0.75 4.49 4.49 2bigA1 SER 175 HB2 0.30 0.11 0.06 -0.04 3.95 4.38 2bigA1 SER 175 HB3 0.06 -0.01 -0.03 -0.04 3.93 3.91 2bigA1 ASP 176 H -0.00 0.17 -0.22 -0.55 8.40 7.80 2bigA1 ASP 176 HA 0.11 0.28 0.54 -0.75 4.63 4.80 2bigA1 ASP 176 HB2 0.11 0.07 0.07 -0.04 2.71 2.92 2bigA1 ASP 176 HB3 0.13 -0.01 -0.22 -0.04 2.70 2.56 2bigA1 ILE 177 H -0.04 0.31 0.02 -0.55 8.25 7.99 2bigA1 ILE 177 HA -0.05 -0.02 0.31 -0.75 4.18 3.67 2bigA1 ILE 177 HB -0.11 -0.03 0.02 -0.04 1.89 1.74 2bigA1 ILE 177 HG12 -0.05 0.00 -0.25 -0.04 1.49 1.15 2bigA1 ILE 177 HG13 -0.09 0.00 -0.02 -0.04 1.21 1.06 2bigA1 ILE 177 HG23 -0.07 0.02 -0.07 -0.04 0.93 0.77 2bigA1 ILE 177 HD13 -0.09 -0.01 -0.16 -0.04 0.88 0.57 2bigA1 LEU 178 H -0.02 0.13 0.17 -0.55 8.37 8.10 2bigA1 LEU 178 HA -0.00 0.06 0.29 -0.75 4.35 3.94 2bigA1 LEU 178 HB2 -0.02 -0.09 -0.15 -0.04 1.64 1.34 2bigA1 LEU 178 HB3 0.01 0.18 -0.04 -0.04 1.64 1.74 2bigA1 LEU 178 HG 0.01 0.04 0.07 -0.04 1.64 1.72 2bigA1 LEU 178 HD13 -0.02 -0.01 -0.10 -0.04 0.93 0.76 2bigA1 LEU 178 HD23 -0.01 -0.01 -0.05 -0.04 0.89 0.79 2bigA1 SER 179 H 0.04 0.30 -0.22 -0.55 8.46 8.04 2bigA1 SER 179 HA 0.06 0.17 0.81 -0.75 4.49 4.78 2bigA1 SER 179 HB2 0.09 -0.00 0.06 -0.04 3.95 4.06 2bigA1 SER 179 HB3 0.10 -0.04 -0.11 -0.04 3.93 3.83 2bigA1 ARG 180 H 0.03 0.17 -0.04 -0.55 8.46 8.07 2bigA1 ARG 180 HA 0.03 0.20 0.50 -0.75 4.34 4.31 2bigA1 ARG 180 HB2 0.05 0.05 0.07 -0.04 1.90 2.03 2bigA1 ARG 180 HB3 0.05 0.12 -0.07 -0.04 1.80 1.86 2bigA1 ARG 180 HG2 0.08 -0.19 -0.24 -0.04 1.67 1.28 2bigA1 ARG 180 HG3 0.09 0.13 -0.24 -0.04 1.67 1.62 2bigA1 ARG 180 HD2 0.07 0.06 -0.07 -0.04 3.22 3.24 2bigA1 ARG 180 HD3 0.08 0.01 -0.12 -0.04 3.22 3.14 2bigA1 PRO 181 HA 0.01 0.08 0.56 -0.51 4.44 4.58 2bigA1 PRO 181 HB2 0.03 0.02 -0.05 -0.04 2.28 2.24 2bigA1 PRO 181 HB3 0.02 0.06 0.07 -0.04 2.02 2.12 2bigA1 PRO 181 HG2 0.01 0.05 0.02 -0.04 2.03 2.08 2bigA1 PRO 181 HG3 0.01 -0.06 -0.10 -0.04 2.03 1.83 2bigA1 PRO 181 HD2 0.03 0.13 0.15 -0.04 3.68 3.95 2bigA1 PRO 181 HD3 0.02 0.24 0.03 -0.04 3.65 3.90 2bigA1 LEU 182 H 0.02 0.31 0.22 -0.55 8.37 8.36 2bigA1 LEU 182 HA 0.13 0.11 0.73 -0.75 4.35 4.57 2bigA1 LEU 182 HB2 0.02 0.06 -0.19 -0.04 1.64 1.49 2bigA1 LEU 182 HB3 -0.03 0.04 0.07 -0.04 1.64 1.68 2bigA1 LEU 182 HG -0.05 -0.02 -0.41 -0.04 1.64 1.12 2bigA1 LEU 182 HD13 -0.01 -0.01 -0.09 -0.04 0.93 0.78 2bigA1 LEU 182 HD23 -0.24 -0.02 -0.09 -0.04 0.89 0.50 2bigA1 LYS 183 H 0.16 0.18 0.03 -0.55 8.42 8.23 2bigA1 LYS 183 HA 0.03 0.20 0.79 -0.75 4.32 4.58 2bigA1 LYS 183 HB2 0.07 0.05 0.08 -0.04 1.87 2.03 2bigA1 LYS 183 HB3 0.10 -0.01 0.20 -0.04 1.79 2.04 2bigA1 LYS 183 HG2 0.02 -0.12 -0.09 -0.04 1.46 1.22 2bigA1 LYS 183 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 2bigA1 LYS 183 HD2 0.03 0.03 -0.00 -0.04 1.69 1.71 2bigA1 LYS 183 HD3 0.04 0.01 0.01 -0.04 1.68 1.69 2bigA1 LYS 183 HE2 0.01 -0.01 -0.09 -0.04 2.99 2.86 2bigA1 LYS 183 HE3 0.01 0.02 -0.04 -0.04 2.99 2.94 2bigA1 VAL 184 H -0.05 0.45 0.10 -0.55 8.24 8.19 2bigA1 VAL 184 HA 0.03 0.02 0.23 -0.75 4.13 3.66 2bigA1 VAL 184 HB -0.26 0.10 0.12 -0.04 2.12 2.05 2bigA1 VAL 184 HG13 -0.64 -0.01 -0.13 -0.04 0.97 0.15 2bigA1 VAL 184 HG23 -0.15 0.04 -0.08 -0.04 0.95 0.72 2bigA1 ASN 185 H -0.04 0.08 -0.25 -0.55 8.53 7.77 2bigA1 ASN 185 HA 0.11 0.17 0.34 -0.75 4.76 4.63 2bigA1 ASN 185 HB2 0.09 0.03 0.13 -0.04 2.88 3.09 2bigA1 ASN 185 HB3 0.02 -0.02 0.09 -0.04 2.79 2.84 2bigA1 ASN 185 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 2bigA1 ASN 185 HD22 0.03 -0.01 0.02 -0.04 7.74 7.73 2bigA1 GLN 186 H -0.01 0.39 -0.47 -0.55 8.47 7.84 2bigA1 GLN 186 HA -0.15 0.07 0.65 -0.75 4.36 4.18 2bigA1 GLN 186 HB2 -0.62 0.06 0.00 -0.04 2.15 1.55 2bigA1 GLN 186 HB3 -0.55 0.01 0.06 -0.04 2.02 1.50 2bigA1 GLN 186 HG2 -0.08 -0.02 -0.00 -0.04 2.40 2.26 2bigA1 GLN 186 HG3 -0.03 0.00 0.03 -0.04 2.39 2.36 2bigA1 GLN 186 HE21 0.07 0.12 -0.08 -0.04 6.97 7.05 2bigA1 GLN 186 HE22 -0.04 -0.02 -0.13 -0.04 7.69 7.46 2bigA1 PHE 187 H 0.13 0.54 -0.16 -0.55 8.34 8.29 2bigA1 PHE 187 HA -0.05 0.14 0.92 -0.75 4.62 4.86 2bigA1 PHE 187 HB2 -0.08 0.10 -0.03 -0.04 3.15 3.10 2bigA1 PHE 187 HB3 -0.09 -0.02 -0.10 -0.04 3.06 2.81 2bigA1 PHE 187 HD2 -0.21 0.08 -0.16 -0.04 7.28 6.95 2bigA1 PHE 187 HE2 -0.45 -0.04 -0.17 -0.04 7.38 6.67 2bigA1 PHE 187 HZ -1.96 -0.04 -0.14 -0.04 7.32 5.14 2bigA1 GLY 188 H 0.08 0.52 0.36 -0.55 8.43 8.84 2bigA1 GLY 188 HA2 0.03 0.09 0.79 -0.51 4.01 4.41 2bigA1 GLY 188 HA3 0.01 0.00 0.36 -0.51 4.01 3.87 2bigA1 MET 189 H 0.09 0.37 0.26 -0.55 8.47 8.64 2bigA1 MET 189 HA 0.02 0.36 0.77 -0.75 4.52 4.91 2bigA1 MET 189 HB2 -0.11 0.00 -0.20 -0.04 2.15 1.80 2bigA1 MET 189 HB3 -0.04 0.00 -0.04 -0.04 2.03 1.91 2bigA1 MET 189 HG2 0.03 0.00 -0.32 -0.04 2.63 2.30 2bigA1 MET 189 HG3 -0.10 0.00 -0.06 -0.04 2.56 2.36 2bigA1 MET 189 HE3 -0.05 0.00 -0.16 -0.04 2.10 1.86 2bigA1 ILE 190 H -0.04 0.69 0.35 -0.55 8.25 8.69 2bigA1 ILE 190 HA -0.25 0.16 0.98 -0.75 4.18 4.32 2bigA1 ILE 190 HB -0.20 -0.00 0.11 -0.04 1.89 1.76 2bigA1 ILE 190 HG12 -0.98 -0.02 -0.03 -0.04 1.49 0.42 2bigA1 ILE 190 HG13 -0.38 -0.01 -0.43 -0.04 1.21 0.34 2bigA1 ILE 190 HG23 -0.29 -0.02 -0.15 -0.04 0.93 0.43 2bigA1 ILE 190 HD13 -0.50 0.01 -0.09 -0.04 0.88 0.26 2bigA1 TYR 191 H -0.36 0.56 0.44 -0.55 8.29 8.38 2bigA1 TYR 191 HA -0.07 0.45 1.03 -0.75 4.56 5.21 2bigA1 TYR 191 HB2 -0.03 -0.06 0.03 -0.04 3.06 2.96 2bigA1 TYR 191 HB3 -0.03 0.08 -0.06 -0.04 2.98 2.93 2bigA1 TYR 191 HD2 -0.04 -0.04 -0.21 -0.04 7.15 6.82 2bigA1 TYR 191 HE2 0.14 0.00 -0.15 -0.04 6.85 6.81 2bigA1 ALA 192 H 0.07 0.57 0.19 -0.55 8.40 8.68 2bigA1 ALA 192 HA -0.11 -0.11 0.70 -0.75 4.34 4.07 2bigA1 ALA 192 HB3 -0.09 0.08 -0.19 -0.04 1.41 1.16 2bigA1 GLY 193 H -0.09 0.02 0.19 -0.55 8.43 8.00 2bigA1 GLY 193 HA2 -0.06 0.10 0.77 -0.51 4.01 4.31 2bigA1 GLY 193 HA3 -0.11 -0.06 0.41 -0.51 4.01 3.74 2bigA1 ALA 194 H -0.07 0.61 0.39 -0.55 8.40 8.78 2bigA1 ALA 194 HA -0.08 0.10 0.35 -0.75 4.34 3.95 2bigA1 ALA 194 HB3 -0.09 0.06 -0.04 -0.04 1.41 1.31 2bigA1 GLN 195 H -0.10 -0.07 -0.38 -0.55 8.47 7.37 2bigA1 GLN 195 HA -0.10 0.42 -0.28 -0.75 4.36 3.65 2bigA1 GLN 195 HB2 -0.06 -0.01 0.10 -0.04 2.15 2.14 2bigA1 GLN 195 HB3 -0.06 -0.08 -0.03 -0.04 2.02 1.80 2bigA1 GLN 195 HG2 -0.10 0.11 -0.31 -0.04 2.40 2.05 2bigA1 GLN 195 HG3 -0.05 0.05 -0.11 -0.04 2.39 2.24 2bigA1 GLN 195 HE21 -0.11 -0.17 0.04 -0.04 6.97 6.69 2bigA1 GLN 195 HE22 -0.09 0.14 -0.06 -0.04 7.69 7.64 2bigA1 LYS 196 H -0.20 0.13 -0.44 -0.55 8.42 7.35 2bigA1 LYS 196 HA -0.48 0.25 1.00 -0.75 4.32 4.33 2bigA1 LYS 196 HB2 -0.63 0.07 0.04 -0.04 1.87 1.31 2bigA1 LYS 196 HB3 -0.89 0.13 0.06 -0.04 1.79 1.05 2bigA1 LYS 196 HG2 -0.22 0.01 -0.05 -0.04 1.46 1.16 2bigA1 LYS 196 HG3 -0.19 -0.12 -0.33 -0.04 1.46 0.77 2bigA1 LYS 196 HD2 -0.13 0.20 -0.07 -0.04 1.69 1.65 2bigA1 LYS 196 HD3 -0.16 -0.19 -0.15 -0.04 1.68 1.14 2bigA1 LYS 196 HE2 -0.13 -0.13 -0.10 -0.04 2.99 2.59 2bigA1 LYS 196 HE3 0.03 0.27 0.02 -0.04 2.99 3.26 2bigA1 ASN 197 H -0.21 0.08 0.11 -0.55 8.53 7.96 2bigA1 ASN 197 HA -0.10 0.17 0.88 -0.75 4.76 4.96 2bigA1 ASN 197 HB2 -0.13 -0.08 -0.16 -0.04 2.88 2.46 2bigA1 ASN 197 HB3 -0.04 0.17 -0.08 -0.04 2.79 2.80 2bigA1 ASN 197 HD21 0.10 -0.03 -0.26 -0.04 7.03 6.80 2bigA1 ASN 197 HD22 0.04 0.51 -0.41 -0.04 7.74 7.83 2bigA1 LEU 198 H -0.11 0.38 0.16 -0.55 8.37 8.25 2bigA1 LEU 198 HA -0.02 0.31 1.14 -0.75 4.35 5.03 2bigA1 LEU 198 HB2 -0.07 -0.05 0.07 -0.04 1.64 1.55 2bigA1 LEU 198 HB3 -0.06 -0.03 0.13 -0.04 1.64 1.65 2bigA1 LEU 198 HG -0.05 -0.07 -0.31 -0.04 1.64 1.17 2bigA1 LEU 198 HD13 -0.04 -0.03 -0.11 -0.04 0.93 0.71 2bigA1 LEU 198 HD23 -0.00 0.07 -0.13 -0.04 0.89 0.78 2bigA1 GLY 199 H -0.10 0.21 -0.06 -0.55 8.43 7.93 2bigA1 GLY 199 HA2 -0.10 0.03 0.06 -0.51 4.01 3.49 2bigA1 GLY 199 HA3 -0.11 0.17 0.67 -0.51 4.01 4.24 2bigA1 PRO 200 HA -0.04 0.05 0.27 -0.51 4.44 4.21 2bigA1 PRO 200 HB2 -0.05 0.12 -0.10 -0.04 2.28 2.20 2bigA1 PRO 200 HB3 -0.08 0.01 0.10 -0.04 2.02 2.01 2bigA1 PRO 200 HG2 -0.11 -0.12 -0.06 -0.04 2.03 1.70 2bigA1 PRO 200 HG3 -0.15 0.45 0.11 -0.04 2.03 2.41 2bigA1 PRO 200 HD2 -0.12 0.25 -0.15 -0.04 3.68 3.62 2bigA1 PRO 200 HD3 -0.14 0.13 0.02 -0.04 3.65 3.62 2bigA1 SER 201 H -0.02 0.15 0.18 -0.55 8.46 8.22 2bigA1 SER 201 HA -0.05 -0.00 0.88 -0.75 4.49 4.57 2bigA1 SER 201 HB2 -0.02 -0.06 0.14 -0.04 3.95 3.97 2bigA1 SER 201 HB3 -0.02 0.07 0.17 -0.04 3.93 4.11 2bigA1 GLY 202 H -0.03 0.06 0.12 -0.55 8.43 8.04 2bigA1 GLY 202 HA2 -0.02 -0.02 0.30 -0.51 4.01 3.75 2bigA1 GLY 202 HA3 -0.01 0.23 0.67 -0.51 4.01 4.39 2bigA1 VAL 203 H -0.05 0.21 -0.11 -0.55 8.24 7.75 2bigA1 VAL 203 HA -0.01 0.33 0.76 -0.75 4.13 4.45 2bigA1 VAL 203 HB -0.05 0.02 -0.22 -0.04 2.12 1.83 2bigA1 VAL 203 HG13 -0.13 0.00 -0.25 -0.04 0.97 0.55 2bigA1 VAL 203 HG23 -0.03 0.04 -0.14 -0.04 0.95 0.78 2bigA1 THR 204 H 0.01 0.76 0.28 -0.55 8.28 8.78 2bigA1 THR 204 HA -0.01 0.06 0.88 -0.75 4.39 4.57 2bigA1 THR 204 HB -0.01 0.12 -0.10 -0.04 4.32 4.29 2bigA1 THR 204 HG23 0.01 0.01 -0.48 -0.04 1.22 0.72 2bigA1 VAL 205 H 0.03 0.54 0.23 -0.55 8.24 8.49 2bigA1 VAL 205 HA 0.19 0.34 0.90 -0.75 4.13 4.80 2bigA1 VAL 205 HB 0.03 -0.05 0.12 -0.04 2.12 2.18 2bigA1 VAL 205 HG13 0.07 0.01 -0.17 -0.04 0.97 0.84 2bigA1 VAL 205 HG23 0.11 0.00 -0.08 -0.04 0.95 0.94 2bigA1 VAL 206 H 0.03 0.72 0.29 -0.55 8.24 8.73 2bigA1 VAL 206 HA 0.05 0.24 1.00 -0.75 4.13 4.67 2bigA1 VAL 206 HB 0.04 -0.04 0.05 -0.04 2.12 2.14 2bigA1 VAL 206 HG13 0.00 0.01 -0.20 -0.04 0.97 0.74 2bigA1 VAL 206 HG23 0.08 -0.01 -0.29 -0.04 0.95 0.68 2bigA1 ILE 207 H -0.02 0.70 0.28 -0.55 8.25 8.66 2bigA1 ILE 207 HA -0.01 0.26 0.92 -0.75 4.18 4.60 2bigA1 ILE 207 HB -0.07 -0.08 0.14 -0.04 1.89 1.84 2bigA1 ILE 207 HG12 -0.05 0.05 -0.13 -0.04 1.49 1.32 2bigA1 ILE 207 HG13 -0.04 -0.11 -0.25 -0.04 1.21 0.77 2bigA1 ILE 207 HG23 -0.01 0.02 -0.21 -0.04 0.93 0.69 2bigA1 ILE 207 HD13 -0.10 -0.00 -0.12 -0.04 0.88 0.62 2bigA1 VAL 208 H 0.04 0.70 0.31 -0.55 8.24 8.74 2bigA1 VAL 208 HA -0.01 0.23 1.04 -0.75 4.13 4.64 2bigA1 VAL 208 HB -0.14 0.11 -0.12 -0.04 2.12 1.93 2bigA1 VAL 208 HG13 -0.19 -0.02 -0.29 -0.04 0.97 0.44 2bigA1 VAL 208 HG23 -0.04 0.01 -0.11 -0.04 0.95 0.77 2bigA1 LYS 209 H -0.13 0.72 0.30 -0.55 8.42 8.75 2bigA1 LYS 209 HA -0.92 0.12 0.72 -0.75 4.32 3.48 2bigA1 LYS 209 HB2 -0.50 0.16 0.25 -0.04 1.87 1.74 2bigA1 LYS 209 HB3 -0.25 -0.07 0.26 -0.04 1.79 1.69 2bigA1 LYS 209 HG2 -0.29 -0.17 -0.03 -0.04 1.46 0.93 2bigA1 LYS 209 HG3 -0.73 0.05 0.05 -0.04 1.46 0.78 2bigA1 LYS 209 HD2 -0.19 0.12 0.03 -0.04 1.69 1.60 2bigA1 LYS 209 HD3 -0.14 -0.01 0.02 -0.04 1.68 1.51 2bigA1 LYS 209 HE2 -0.15 -0.06 -0.00 -0.04 2.99 2.73 2bigA1 LYS 209 HE3 -0.06 0.02 -0.01 -0.04 2.99 2.89 2bigA1 LYS 210 H -0.23 0.69 0.39 -0.55 8.42 8.72 2bigA1 LYS 210 HA -0.08 0.02 0.07 -0.75 4.32 3.57 2bigA1 LYS 210 HB2 -0.08 0.03 0.15 -0.04 1.87 1.93 2bigA1 LYS 210 HB3 -0.05 -0.02 -0.02 -0.04 1.79 1.65 2bigA1 LYS 210 HG2 -0.03 -0.05 -0.08 -0.04 1.46 1.26 2bigA1 LYS 210 HG3 -0.06 0.02 -0.15 -0.04 1.46 1.23 2bigA1 LYS 210 HD2 -0.04 -0.02 -0.05 -0.04 1.69 1.55 2bigA1 LYS 210 HD3 -0.02 -0.03 -0.07 -0.04 1.68 1.52 2bigA1 LYS 210 HE2 -0.00 -0.06 -0.35 -0.04 2.99 2.53 2bigA1 LYS 210 HE3 0.00 0.07 -0.40 -0.04 2.99 2.62 2bigA1 ASP 211 H -0.12 0.16 -0.10 -0.55 8.40 7.78 2bigA1 ASP 211 HA -0.05 0.06 0.29 -0.75 4.63 4.18 2bigA1 ASP 211 HB2 -0.04 0.03 0.11 -0.04 2.71 2.77 2bigA1 ASP 211 HB3 -0.05 -0.01 0.07 -0.04 2.70 2.67 2bigA1 LEU 212 H -0.11 0.35 -0.41 -0.55 8.37 7.65 2bigA1 LEU 212 HA -0.05 0.10 0.60 -0.75 4.35 4.25 2bigA1 LEU 212 HB2 -0.09 -0.08 0.08 -0.04 1.64 1.51 2bigA1 LEU 212 HB3 -0.10 0.15 0.11 -0.04 1.64 1.76 2bigA1 LEU 212 HG -0.05 0.02 -0.05 -0.04 1.64 1.52 2bigA1 LEU 212 HD13 -0.03 0.01 0.07 -0.04 0.93 0.94 2bigA1 LEU 212 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.78 2bigA1 LEU 213 H -0.06 0.37 -0.15 -0.55 8.37 7.98 2bigA1 LEU 213 HA 0.00 0.29 0.92 -0.75 4.35 4.81 2bigA1 LEU 213 HB2 -0.09 0.02 -0.10 -0.04 1.64 1.43 2bigA1 LEU 213 HB3 -0.01 -0.12 0.06 -0.04 1.64 1.52 2bigA1 LEU 213 HG -0.14 -0.02 -0.32 -0.04 1.64 1.13 2bigA1 LEU 213 HD13 -0.56 -0.03 -0.11 -0.04 0.93 0.19 2bigA1 LEU 213 HD23 -0.04 0.09 -0.15 -0.04 0.89 0.75 2bigA1 ASN 214 H -0.02 0.30 0.02 -0.55 8.53 8.28 2bigA1 ASN 214 HA 0.01 0.02 0.46 -0.75 4.76 4.50 2bigA1 ASN 214 HB2 -0.01 -0.04 0.11 -0.04 2.88 2.90 2bigA1 ASN 214 HB3 -0.02 -0.00 0.03 -0.04 2.79 2.76 2bigA1 ASN 214 HD21 -0.03 -0.07 -0.25 -0.04 7.03 6.64 2bigA1 ASN 214 HD22 -0.03 -0.08 -0.23 -0.04 7.74 7.37 2bigA1 THR 215 H 0.01 0.18 -0.46 -0.55 8.28 7.47 2bigA1 THR 215 HA -0.00 0.14 0.87 -0.75 4.39 4.64 2bigA1 LYS 216 H -0.01 0.10 0.11 -0.55 8.42 8.07 2bigA1 LYS 216 HA -0.02 -0.03 0.41 -0.75 4.32 3.94 2bigA1 VAL 217 H -0.01 0.12 0.16 -0.55 8.24 7.97 2bigA1 VAL 217 HA 0.01 0.12 0.80 -0.75 4.13 4.31 2bigA1 VAL 217 HB 0.00 -0.11 0.17 -0.04 2.12 2.14 2bigA1 VAL 217 HG13 0.02 0.09 0.01 -0.04 0.97 1.05 2bigA1 VAL 217 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 2bigA1 GLU 218 H 0.00 0.19 0.07 -0.55 8.60 8.32 2bigA1 GLU 218 HA -0.00 -0.04 0.37 -0.75 4.29 3.86 2bigA1 GLN 219 H -0.01 0.09 0.19 -0.55 8.47 8.20 2bigA1 GLN 219 HA -0.00 -0.03 0.28 -0.75 4.36 3.85 2bigA1 GLN 219 HB2 0.00 -0.07 -0.59 -0.04 2.15 1.45 2bigA1 GLN 219 HB3 0.00 0.21 0.08 -0.04 2.02 2.27 2bigA1 GLN 219 HG2 0.00 0.03 -0.00 -0.04 2.40 2.39 2bigA1 GLN 219 HG3 0.00 -0.02 0.11 -0.04 2.39 2.44 2bigA1 GLN 219 HE21 0.00 -0.03 0.00 -0.04 6.97 6.91 2bigA1 GLN 219 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 2bigA1 VAL 220 H -0.01 0.43 -0.22 -0.55 8.24 7.89 2bigA1 VAL 220 HA -0.01 0.16 0.54 -0.75 4.13 4.07 2bigA1 VAL 220 HB -0.03 0.00 0.05 -0.04 2.12 2.10 2bigA1 VAL 220 HG13 -0.04 0.02 -0.27 -0.04 0.97 0.64 2bigA1 VAL 220 HG23 -0.00 0.06 -0.13 -0.04 0.95 0.83 2bigA1 PRO 221 HA -0.03 0.04 0.48 -0.51 4.44 4.42 2bigA1 PRO 221 HB2 -0.03 -0.10 -0.03 -0.04 2.28 2.09 2bigA1 PRO 221 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 2bigA1 PRO 221 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 2bigA1 PRO 221 HG3 -0.01 0.07 0.09 -0.04 2.03 2.14 2bigA1 PRO 221 HD2 -0.02 0.10 0.18 -0.04 3.68 3.89 2bigA1 PRO 221 HD3 -0.01 0.35 0.29 -0.04 3.65 4.24 2bigA1 THR 222 H -0.05 0.14 0.16 -0.55 8.28 7.99 2bigA1 THR 222 HA -0.16 0.11 0.28 -0.75 4.39 3.88 2bigA1 THR 222 HB -0.08 -0.05 0.11 -0.04 4.32 4.26 2bigA1 THR 222 HG23 -0.41 0.01 -0.07 -0.04 1.22 0.71 2bigA1 MET 223 H -0.06 0.07 -0.14 -0.55 8.47 7.80 2bigA1 MET 223 HA -0.10 0.08 0.35 -0.75 4.52 4.09 2bigA1 MET 223 HB2 0.02 -0.02 -0.00 -0.04 2.15 2.10 2bigA1 MET 223 HB3 0.06 0.03 -0.03 -0.04 2.03 2.05 2bigA1 MET 223 HG2 0.11 -0.03 -0.01 -0.04 2.63 2.65 2bigA1 MET 223 HG3 0.09 0.01 -0.02 -0.04 2.56 2.61 2bigA1 MET 223 HE3 0.12 0.00 -0.02 -0.04 2.10 2.16 2bigA1 LEU 224 H -0.07 0.40 -0.57 -0.55 8.37 7.59 2bigA1 LEU 224 HA -0.09 0.13 0.63 -0.75 4.35 4.27 2bigA1 LEU 224 HB2 -0.06 0.09 -0.04 -0.04 1.64 1.59 2bigA1 LEU 224 HB3 -0.08 0.02 0.05 -0.04 1.64 1.59 2bigA1 LEU 224 HG -0.03 -0.14 -0.25 -0.04 1.64 1.18 2bigA1 LEU 224 HD13 -0.02 0.00 -0.04 -0.04 0.93 0.83 2bigA1 LEU 224 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.71 2bigA1 GLN 225 H -0.13 0.34 -0.25 -0.55 8.47 7.89 2bigA1 GLN 225 HA -0.10 0.21 0.80 -0.75 4.36 4.51 2bigA1 GLN 225 HB2 -0.15 0.01 0.12 -0.04 2.15 2.09 2bigA1 GLN 225 HB3 -0.06 -0.13 -0.00 -0.04 2.02 1.78 2bigA1 GLN 225 HG2 -0.05 0.08 -0.05 -0.04 2.40 2.34 2bigA1 GLN 225 HG3 -0.09 0.21 -0.21 -0.04 2.39 2.26 2bigA1 GLN 225 HE21 -0.04 -0.14 -0.02 -0.04 6.97 6.72 2bigA1 GLN 225 HE22 -0.05 0.59 -0.04 -0.04 7.69 8.15 2bigA1 TYR 226 H -0.03 0.29 0.11 -0.55 8.29 8.11 2bigA1 TYR 226 HA 0.11 0.04 0.44 -0.75 4.56 4.40 2bigA1 TYR 226 HB2 -0.00 0.19 0.09 -0.04 3.06 3.30 2bigA1 TYR 226 HB3 0.01 -0.05 -0.07 -0.04 2.98 2.83 2bigA1 TYR 226 HD2 -0.01 0.01 -0.03 -0.04 7.15 7.09 2bigA1 TYR 226 HE2 -0.06 0.03 -0.17 -0.04 6.85 6.61 2bigA1 ALA 227 H 0.06 0.18 -0.24 -0.55 8.40 7.85 2bigA1 ALA 227 HA 0.03 0.05 0.33 -0.75 4.34 3.99 2bigA1 ALA 227 HB3 -0.01 0.06 -0.28 -0.04 1.41 1.14 2bigA1 THR 228 H -0.15 0.25 -0.41 -0.55 8.28 7.42 2bigA1 THR 228 HA -0.22 0.03 0.35 -0.75 4.39 3.79 2bigA1 THR 228 HB -0.69 0.20 0.09 -0.04 4.32 3.88 2bigA1 THR 228 HG23 -0.98 -0.04 -0.18 -0.04 1.22 -0.03 2bigA1 HIS 229 H -0.16 0.36 -0.24 -0.55 8.41 7.83 2bigA1 HIS 229 HA 0.05 -0.05 0.43 -0.75 4.63 4.31 2bigA1 HIS 229 HB2 0.05 0.13 0.05 -0.04 3.26 3.45 2bigA1 HIS 229 HB3 0.05 -0.08 0.01 -0.04 3.20 3.14 2bigA1 HIS 229 HD2 -0.12 0.13 -0.12 -0.04 6.97 6.82 2bigA1 HIS 229 HE1 0.05 -0.08 -0.04 -0.04 7.75 7.64 2bigA1 ILE 230 H 0.08 0.62 -0.11 -0.55 8.25 8.30 2bigA1 ILE 230 HA 0.05 0.02 0.43 -0.75 4.18 3.92 2bigA1 ILE 230 HB 0.03 0.06 0.09 -0.04 1.89 2.03 2bigA1 ILE 230 HG12 0.03 -0.05 -0.11 -0.04 1.49 1.32 2bigA1 ILE 230 HG13 0.10 0.04 -0.09 -0.04 1.21 1.22 2bigA1 ILE 230 HG23 0.01 -0.00 -0.17 -0.04 0.93 0.73 2bigA1 ILE 230 HD13 0.03 0.01 -0.36 -0.04 0.88 0.52 2bigA1 LYS 231 H 0.01 0.66 -0.10 -0.55 8.42 8.43 2bigA1 LYS 231 HA 0.02 0.02 0.36 -0.75 4.32 3.96 2bigA1 LYS 231 HB2 -0.01 0.15 0.15 -0.04 1.87 2.11 2bigA1 LYS 231 HB3 0.01 -0.05 0.00 -0.04 1.79 1.72 2bigA1 LYS 231 HG2 0.00 -0.03 0.04 -0.04 1.46 1.43 2bigA1 LYS 231 HG3 -0.01 0.07 0.05 -0.04 1.46 1.54 2bigA1 LYS 231 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2bigA1 LYS 231 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.62 2bigA1 LYS 231 HE2 0.00 0.01 0.02 -0.04 2.99 2.98 2bigA1 LYS 231 HE3 -0.00 0.01 0.01 -0.04 2.99 2.97 2bigA1 SER 232 H 0.05 0.28 -0.40 -0.55 8.46 7.84 2bigA1 SER 232 HA 0.07 0.19 0.57 -0.75 4.49 4.57 2bigA1 SER 232 HB2 0.15 0.00 -0.12 -0.04 3.95 3.94 2bigA1 SER 232 HB3 0.14 0.00 0.01 -0.04 3.93 4.05 2bigA1 ASP 233 H 0.08 0.44 -0.44 -0.55 8.40 7.93 2bigA1 ASP 233 HA 0.08 0.07 0.36 -0.75 4.63 4.39 2bigA1 ASP 233 HB2 0.07 0.03 -0.10 -0.04 2.71 2.68 2bigA1 ASP 233 HB3 0.12 0.11 0.04 -0.04 2.70 2.92 2bigA1 SER 234 H 0.17 0.48 -0.04 -0.55 8.46 8.52 2bigA1 SER 234 HA 0.27 -0.09 0.32 -0.75 4.49 4.23 2bigA1 SER 234 HB2 0.30 0.22 0.07 -0.04 3.95 4.50 2bigA1 SER 234 HB3 0.24 0.16 0.33 -0.04 3.93 4.62 2bigA1 LEU 235 H 0.18 0.32 -0.52 -0.55 8.37 7.81 2bigA1 LEU 235 HA 0.13 0.19 0.73 -0.75 4.35 4.65 2bigA1 LEU 235 HB2 0.09 0.19 0.06 -0.04 1.64 1.94 2bigA1 LEU 235 HB3 0.13 -0.10 0.13 -0.04 1.64 1.76 2bigA1 LEU 235 HG 0.01 0.17 -0.38 -0.04 1.64 1.40 2bigA1 LEU 235 HD13 -0.06 -0.02 0.01 -0.04 0.93 0.82 2bigA1 LEU 235 HD23 -0.18 -0.01 0.05 -0.04 0.89 0.71 2bigA1 TYR 236 H 0.29 0.00 -0.14 -0.55 8.29 7.89 2bigA1 TYR 236 HA 0.03 0.10 0.49 -0.75 4.56 4.43 2bigA1 TYR 236 HB2 -0.06 0.06 -0.03 -0.04 3.06 2.99 2bigA1 TYR 236 HB3 0.04 -0.08 -0.02 -0.04 2.98 2.88 2bigA1 TYR 236 HD2 -0.01 0.00 -0.12 -0.04 7.15 6.99 2bigA1 TYR 236 HE2 -0.02 -0.03 -0.07 -0.04 6.85 6.69 2bigA1 ASN 237 H 0.18 0.05 -0.17 -0.55 8.53 8.05 2bigA1 ASN 237 HA -0.14 0.22 0.65 -0.75 4.76 4.73 2bigA1 ASN 237 HB2 -0.04 -0.07 0.15 -0.04 2.88 2.88 2bigA1 ASN 237 HB3 0.01 0.00 -0.06 -0.04 2.79 2.70 2bigA1 ASN 237 HD21 0.05 -0.02 -0.04 -0.04 7.03 6.98 2bigA1 ASN 237 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 2bigA1 THR 238 H -0.12 0.08 0.09 -0.55 8.28 7.78 2bigA1 THR 238 HA -0.74 0.11 0.30 -0.75 4.39 3.31 2bigA1 THR 238 HB -0.16 -0.04 0.15 -0.04 4.32 4.22 2bigA1 THR 238 HG23 -0.38 0.04 0.01 -0.04 1.22 0.85 2bigA1 PRO 239 HA 0.01 0.10 0.48 -0.51 4.44 4.52 2bigA1 PRO 239 HB2 0.15 -0.07 -0.09 -0.04 2.28 2.23 2bigA1 PRO 239 HB3 0.18 0.28 0.18 -0.04 2.02 2.62 2bigA1 PRO 239 HG2 -0.22 -0.12 0.02 -0.04 2.03 1.66 2bigA1 PRO 239 HG3 0.04 0.14 0.12 -0.04 2.03 2.29 2bigA1 PRO 239 HD2 -0.65 -0.07 0.26 -0.04 3.68 3.18 2bigA1 PRO 239 HD3 -0.22 0.37 0.32 -0.04 3.65 4.08 2bigA1 PRO 240 HA -0.02 0.08 0.58 -0.51 4.44 4.58 2bigA1 PRO 240 HB2 0.01 -0.13 0.09 -0.04 2.28 2.20 2bigA1 PRO 240 HB3 -0.00 0.09 0.13 -0.04 2.02 2.19 2bigA1 PRO 240 HG2 0.02 -0.08 0.04 -0.04 2.03 1.96 2bigA1 PRO 240 HG3 0.01 0.17 0.06 -0.04 2.03 2.23 2bigA1 PRO 240 HD2 0.09 0.19 0.12 -0.04 3.68 4.04 2bigA1 PRO 240 HD3 0.02 0.15 0.13 -0.04 3.65 3.91 2bigA1 THR 241 H -0.07 0.38 0.15 -0.55 8.28 8.19 2bigA1 THR 241 HA 0.05 0.09 0.05 -0.75 4.39 3.83 2bigA1 THR 241 HB -0.26 0.01 -0.05 -0.04 4.32 3.98 2bigA1 THR 241 HG23 -0.70 0.09 -0.01 -0.04 1.22 0.56 2bigA1 PHE 242 H 0.13 0.14 -0.08 -0.55 8.34 7.98 2bigA1 PHE 242 HA 0.01 0.08 0.44 -0.75 4.62 4.40 2bigA1 PHE 242 HB2 -0.06 0.02 0.06 -0.04 3.15 3.13 2bigA1 PHE 242 HB3 -0.02 0.02 0.01 -0.04 3.06 3.03 2bigA1 PHE 242 HD2 -0.10 -0.03 -0.08 -0.04 7.28 7.03 2bigA1 PHE 242 HE2 -0.06 0.03 -0.03 -0.04 7.38 7.29 2bigA1 PHE 242 HZ 0.06 0.05 -0.04 -0.04 7.32 7.35 2bigA1 SER 243 H 0.08 0.10 -0.31 -0.55 8.46 7.78 2bigA1 SER 243 HA -0.09 0.05 0.43 -0.75 4.49 4.13 2bigA1 SER 243 HB2 -0.02 0.12 -0.09 -0.04 3.95 3.92 2bigA1 SER 243 HB3 -0.06 -0.04 -0.22 -0.04 3.93 3.57 2bigA1 ILE 244 H -0.01 0.55 -0.19 -0.55 8.25 8.05 2bigA1 ILE 244 HA -0.32 0.03 0.48 -0.75 4.18 3.61 2bigA1 ILE 244 HB 0.16 0.08 0.04 -0.04 1.89 2.12 2bigA1 ILE 244 HG12 -0.54 -0.04 -0.04 -0.04 1.49 0.83 2bigA1 ILE 244 HG13 -0.09 -0.03 -0.05 -0.04 1.21 1.00 2bigA1 ILE 244 HG23 -0.21 0.00 -0.14 -0.04 0.93 0.54 2bigA1 ILE 244 HD13 0.27 0.01 -0.10 -0.04 0.88 1.02 2bigA1 TYR 245 H 0.08 0.60 -0.11 -0.55 8.29 8.30 2bigA1 TYR 245 HA -0.15 0.02 0.51 -0.75 4.56 4.18 2bigA1 TYR 245 HB2 -0.14 -0.00 0.09 -0.04 3.06 2.97 2bigA1 TYR 245 HB3 -0.31 0.08 0.21 -0.04 2.98 2.92 2bigA1 TYR 245 HD2 -0.61 0.04 -0.02 -0.04 7.15 6.51 2bigA1 TYR 245 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.73 2bigA1 MET 246 H -0.32 0.61 -0.12 -0.55 8.47 8.09 2bigA1 MET 246 HA -0.51 0.01 0.49 -0.75 4.52 3.76 2bigA1 MET 246 HB2 -0.28 0.09 0.18 -0.04 2.15 2.11 2bigA1 MET 246 HB3 -0.23 -0.04 0.01 -0.04 2.03 1.73 2bigA1 MET 246 HG2 -1.05 0.11 0.05 -0.04 2.63 1.70 2bigA1 MET 246 HG3 -0.26 -0.05 -0.01 -0.04 2.56 2.19 2bigA1 MET 246 HE3 -0.12 -0.01 -0.12 -0.04 2.10 1.81 2bigA1 LEU 247 H -0.23 0.56 -0.12 -0.55 8.37 8.04 2bigA1 LEU 247 HA -0.15 0.24 0.62 -0.75 4.35 4.32 2bigA1 LEU 247 HB2 -0.21 -0.03 0.10 -0.04 1.64 1.45 2bigA1 LEU 247 HB3 -0.30 0.11 0.21 -0.04 1.64 1.62 2bigA1 LEU 247 HG -0.18 -0.00 -0.24 -0.04 1.64 1.17 2bigA1 LEU 247 HD13 -0.09 -0.01 0.03 -0.04 0.93 0.82 2bigA1 LEU 247 HD23 -0.47 -0.02 -0.08 -0.04 0.89 0.27 2bigA1 ARG 248 H -0.23 0.64 -0.10 -0.55 8.46 8.21 2bigA1 ARG 248 HA -0.10 -0.02 0.47 -0.75 4.34 3.94 2bigA1 ARG 248 HB2 -0.13 0.09 0.17 -0.04 1.90 1.99 2bigA1 ARG 248 HB3 -0.22 0.13 0.18 -0.04 1.80 1.85 2bigA1 ARG 248 HG2 -0.04 -0.04 -0.10 -0.04 1.67 1.44 2bigA1 ARG 248 HG3 -0.03 0.02 0.04 -0.04 1.67 1.66 2bigA1 ARG 248 HD2 -0.05 -0.07 -0.29 -0.04 3.22 2.77 2bigA1 ARG 248 HD3 -0.01 -0.02 -0.08 -0.04 3.22 3.08 2bigA1 ASN 249 H -0.35 0.54 -0.13 -0.55 8.53 8.05 2bigA1 ASN 249 HA -0.12 -0.02 0.44 -0.75 4.76 4.30 2bigA1 ASN 249 HB2 -0.33 0.15 0.21 -0.04 2.88 2.87 2bigA1 ASN 249 HB3 -0.17 -0.11 0.07 -0.04 2.79 2.53 2bigA1 ASN 249 HD21 -0.27 -0.07 -0.07 -0.04 7.03 6.58 2bigA1 ASN 249 HD22 -0.23 0.19 0.10 -0.04 7.74 7.77 2bigA1 VAL 250 H -0.13 0.64 -0.07 -0.55 8.24 8.14 2bigA1 VAL 250 HA 0.05 -0.07 0.55 -0.75 4.13 3.90 2bigA1 VAL 250 HB -0.05 0.26 0.24 -0.04 2.12 2.52 2bigA1 VAL 250 HG13 0.07 -0.05 -0.15 -0.04 0.97 0.80 2bigA1 VAL 250 HG23 -0.13 -0.01 -0.02 -0.04 0.95 0.74 2bigA1 LEU 251 H -0.02 0.73 -0.00 -0.55 8.37 8.53 2bigA1 LEU 251 HA 0.05 -0.00 0.51 -0.75 4.35 4.15 2bigA1 LEU 251 HB2 -0.02 0.11 0.17 -0.04 1.64 1.86 2bigA1 LEU 251 HB3 0.00 -0.10 -0.01 -0.04 1.64 1.49 2bigA1 LEU 251 HG -0.03 0.21 0.11 -0.04 1.64 1.90 2bigA1 LEU 251 HD13 -0.01 -0.05 -0.02 -0.04 0.93 0.80 2bigA1 LEU 251 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.80 2bigA1 ASP 252 H 0.01 0.66 -0.14 -0.55 8.40 8.39 2bigA1 ASP 252 HA 0.01 -0.00 0.52 -0.75 4.63 4.41 2bigA1 ASP 252 HB2 0.01 0.15 0.19 -0.04 2.71 3.01 2bigA1 ASP 252 HB3 0.04 -0.05 -0.03 -0.04 2.70 2.63 2bigA1 TRP 253 H 0.24 0.46 -0.22 -0.55 7.97 7.90 2bigA1 TRP 253 HA -0.02 -0.00 0.49 -0.75 4.62 4.33 2bigA1 TRP 253 HB2 -0.04 -0.07 0.12 -0.04 3.23 3.20 2bigA1 TRP 253 HB3 -0.04 0.22 0.25 -0.04 3.23 3.61 2bigA1 TRP 253 HD1 -0.02 -0.03 0.02 -0.04 7.22 7.16 2bigA1 TRP 253 HE1 -0.01 -0.01 -0.00 -0.04 10.20 10.14 2bigA1 TRP 253 HE3 -0.03 0.15 -0.01 -0.04 7.59 7.66 2bigA1 TRP 253 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.37 2bigA1 TRP 253 HZ3 -0.01 0.03 -0.12 -0.04 7.13 6.99 2bigA1 TRP 253 HH2 0.00 0.22 -0.31 -0.04 7.19 7.06 2bigA1 ILE 254 H 0.17 0.58 -0.02 -0.55 8.25 8.42 2bigA1 ILE 254 HA -0.64 0.03 0.40 -0.75 4.18 3.22 2bigA1 ILE 254 HB -0.01 0.09 0.16 -0.04 1.89 2.09 2bigA1 ILE 254 HG12 0.08 -0.02 0.01 -0.04 1.49 1.52 2bigA1 ILE 254 HG13 0.36 0.14 0.06 -0.04 1.21 1.72 2bigA1 ILE 254 HG23 -0.10 -0.02 -0.15 -0.04 0.93 0.62 2bigA1 ILE 254 HD13 0.09 0.02 -0.00 -0.04 0.88 0.95 2bigA1 LYS 255 H -0.07 0.63 -0.16 -0.55 8.42 8.26 2bigA1 LYS 255 HA -0.09 -0.07 0.52 -0.75 4.32 3.92 2bigA1 LYS 255 HB2 -0.04 0.01 0.13 -0.04 1.87 1.93 2bigA1 LYS 255 HB3 -0.04 0.14 0.18 -0.04 1.79 2.04 2bigA1 LYS 255 HG2 -0.04 0.02 -0.20 -0.04 1.46 1.19 2bigA1 LYS 255 HG3 -0.04 -0.05 0.03 -0.04 1.46 1.35 2bigA1 LYS 255 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2bigA1 LYS 255 HD3 -0.02 0.00 0.00 -0.04 1.68 1.63 2bigA1 LYS 255 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2bigA1 LYS 255 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 2bigA1 ASP 256 H -0.11 0.58 -0.12 -0.55 8.40 8.20 2bigA1 ASP 256 HA -0.07 -0.00 0.39 -0.75 4.63 4.19 2bigA1 ASP 256 HB2 -0.12 0.11 0.21 -0.04 2.71 2.88 2bigA1 ASP 256 HB3 -0.06 -0.07 0.04 -0.04 2.70 2.57 2bigA1 LEU 257 H -0.39 0.43 -0.31 -0.55 8.37 7.56 2bigA1 LEU 257 HA -0.20 0.06 0.53 -0.75 4.35 3.99 2bigA1 GLY 258 H -0.16 0.43 -0.39 -0.55 8.43 7.77 2bigA1 GLY 258 HA2 -0.08 0.02 0.27 -0.51 4.01 3.71 2bigA1 GLY 258 HA3 -0.09 0.10 0.85 -0.51 4.01 4.36 2bigA1 GLY 259 H -0.16 0.57 0.19 -0.55 8.43 8.49 2bigA1 GLY 259 HA2 -0.09 0.06 0.21 -0.51 4.01 3.68 2bigA1 GLY 259 HA3 -0.06 0.05 0.46 -0.51 4.01 3.94 2bigA1 ALA 260 H -0.04 0.26 0.18 -0.55 8.40 8.25 2bigA1 ALA 260 HA -0.03 0.11 0.18 -0.75 4.34 3.85 2bigA1 ALA 260 HB3 -0.01 0.02 -0.13 -0.04 1.41 1.25 2bigA1 GLU 261 H -0.03 0.17 -0.08 -0.55 8.60 8.11 2bigA1 GLU 261 HA -0.01 0.07 0.49 -0.75 4.29 4.09 2bigA1 GLU 261 HB2 -0.02 0.08 0.11 -0.04 2.09 2.22 2bigA1 GLU 261 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 2bigA1 GLU 261 HG2 -0.00 -0.00 0.05 -0.04 2.34 2.35 2bigA1 GLU 261 HG3 -0.01 -0.01 0.08 -0.04 2.34 2.35 2bigA1 ALA 262 H -0.05 0.30 -0.38 -0.55 8.40 7.72 2bigA1 ALA 262 HA -0.03 0.01 0.43 -0.75 4.34 4.00 2bigA1 ALA 262 HB3 -0.08 0.02 0.01 -0.04 1.41 1.31 2bigA1 ILE 263 H -0.07 0.50 -0.25 -0.55 8.25 7.89 2bigA1 ILE 263 HA -0.05 0.02 0.41 -0.75 4.18 3.81 2bigA1 ILE 263 HB -0.13 0.04 0.01 -0.04 1.89 1.77 2bigA1 ILE 263 HG12 0.03 0.00 0.03 -0.04 1.49 1.51 2bigA1 ILE 263 HG13 0.05 -0.01 0.07 -0.04 1.21 1.28 2bigA1 ILE 263 HG23 -0.00 0.08 -0.18 -0.04 0.93 0.78 2bigA1 ILE 263 HD13 -0.06 0.02 0.02 -0.04 0.88 0.82 2bigA1 ALA 264 H -0.00 0.45 -0.26 -0.55 8.40 8.04 2bigA1 ALA 264 HA 0.04 0.17 0.61 -0.75 4.34 4.40 2bigA1 ALA 264 HB3 0.02 -0.00 0.21 -0.04 1.41 1.60 2bigA1 LYS 265 H 0.00 0.44 -0.18 -0.55 8.42 8.12 2bigA1 LYS 265 HA 0.02 -0.01 0.49 -0.75 4.32 4.06 2bigA1 LYS 265 HB2 -0.00 0.01 0.16 -0.04 1.87 2.01 2bigA1 LYS 265 HB3 -0.01 0.20 0.22 -0.04 1.79 2.16 2bigA1 LYS 265 HG2 0.01 -0.01 -0.13 -0.04 1.46 1.28 2bigA1 LYS 265 HG3 0.01 -0.05 0.06 -0.04 1.46 1.44 2bigA1 LYS 265 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.67 2bigA1 LYS 265 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2bigA1 LYS 265 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 2bigA1 LYS 265 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2bigA1 GLN 266 H 0.01 0.51 -0.10 -0.55 8.47 8.34 2bigA1 GLN 266 HA 0.03 -0.05 0.41 -0.75 4.36 3.99 2bigA1 GLN 266 HB2 0.03 0.00 0.18 -0.04 2.15 2.32 2bigA1 GLN 266 HB3 0.05 0.00 0.07 -0.04 2.02 2.10 2bigA1 GLN 266 HG2 -0.01 0.01 0.09 -0.04 2.40 2.45 2bigA1 GLN 266 HG3 -0.03 0.02 0.01 -0.04 2.39 2.35 2bigA1 GLN 266 HE21 0.06 -0.09 0.03 -0.04 6.97 6.93 2bigA1 GLN 266 HE22 0.05 0.06 0.02 -0.04 7.69 7.78 2bigA1 ASN 267 H 0.04 0.68 -0.07 -0.55 8.53 8.64 2bigA1 ASN 267 HA 0.07 0.05 0.45 -0.75 4.76 4.57 2bigA1 ASN 267 HB2 0.06 0.09 0.23 -0.04 2.88 3.22 2bigA1 ASN 267 HB3 0.08 -0.03 0.07 -0.04 2.79 2.87 2bigA1 ASN 267 HD21 0.10 -0.16 0.03 -0.04 7.03 6.96 2bigA1 ASN 267 HD22 0.07 0.21 0.05 -0.04 7.74 8.03 2bigA1 GLU 268 H 0.05 0.69 -0.06 -0.55 8.60 8.74 2bigA1 GLU 268 HA 0.07 -0.00 0.52 -0.75 4.29 4.12 2bigA1 GLU 268 HB2 0.03 0.12 0.19 -0.04 2.09 2.39 2bigA1 GLU 268 HB3 0.04 -0.09 0.03 -0.04 1.99 1.93 2bigA1 GLU 268 HG2 0.04 -0.06 0.05 -0.04 2.34 2.33 2bigA1 GLU 268 HG3 0.04 0.16 0.12 -0.04 2.34 2.63 2bigA1 GLU 269 H 0.04 0.55 -0.15 -0.55 8.60 8.50 2bigA1 GLU 269 HA 0.04 -0.01 0.48 -0.75 4.29 4.04 2bigA1 GLU 269 HB2 0.03 0.01 0.13 -0.04 2.09 2.21 2bigA1 GLU 269 HB3 0.04 0.15 0.20 -0.04 1.99 2.33 2bigA1 GLU 269 HG2 0.03 -0.02 -0.21 -0.04 2.34 2.10 2bigA1 GLU 269 HG3 0.03 -0.06 0.04 -0.04 2.34 2.31 2bigA1 LYS 270 H 0.05 0.60 -0.06 -0.55 8.42 8.45 2bigA1 LYS 270 HA 0.04 -0.02 0.51 -0.75 4.32 4.10 2bigA1 LYS 270 HB2 0.06 -0.10 0.10 -0.04 1.87 1.89 2bigA1 LYS 270 HB3 0.06 -0.07 0.10 -0.04 1.79 1.83 2bigA1 LYS 270 HG2 0.07 0.16 0.23 -0.04 1.46 1.87 2bigA1 LYS 270 HG3 0.07 0.02 -0.02 -0.04 1.46 1.48 2bigA1 LYS 270 HD2 0.06 -0.17 -0.13 -0.04 1.69 1.42 2bigA1 LYS 270 HD3 0.08 -0.02 -0.10 -0.04 1.68 1.60 2bigA1 LYS 270 HE2 0.06 0.00 -0.06 -0.04 2.99 2.96 2bigA1 LYS 270 HE3 0.07 0.00 -0.07 -0.04 2.99 2.95 2bigA1 ALA 271 H 0.07 0.67 -0.07 -0.55 8.40 8.53 2bigA1 ALA 271 HA 0.00 -0.01 0.45 -0.75 4.34 4.03 2bigA1 ALA 271 HB3 0.19 0.06 0.11 -0.04 1.41 1.72 2bigA1 LYS 272 H 0.09 0.58 -0.23 -0.55 8.42 8.30 2bigA1 LYS 272 HA 0.15 -0.05 0.42 -0.75 4.32 4.09 2bigA1 LYS 272 HB2 0.07 0.05 0.13 -0.04 1.87 2.07 2bigA1 LYS 272 HB3 0.05 0.15 0.17 -0.04 1.79 2.12 2bigA1 LYS 272 HG2 0.04 -0.02 -0.21 -0.04 1.46 1.23 2bigA1 LYS 272 HG3 0.05 -0.07 0.03 -0.04 1.46 1.43 2bigA1 LYS 272 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.66 2bigA1 LYS 272 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 2bigA1 LYS 272 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2bigA1 LYS 272 HE3 0.02 0.00 -0.05 -0.04 2.99 2.92 2bigA1 ILE 273 H 0.03 0.48 -0.27 -0.55 8.25 7.94 2bigA1 ILE 273 HA 0.01 -0.01 0.40 -0.75 4.18 3.82 2bigA1 ILE 273 HB 0.01 0.22 0.13 -0.04 1.89 2.20 2bigA1 ILE 273 HG12 0.02 -0.07 0.01 -0.04 1.49 1.41 2bigA1 ILE 273 HG13 0.02 0.16 0.08 -0.04 1.21 1.44 2bigA1 ILE 273 HG23 -0.01 -0.04 -0.26 -0.04 0.93 0.59 2bigA1 ILE 273 HD13 0.03 -0.04 -0.02 -0.04 0.88 0.81 2bigA1 ILE 274 H -0.06 0.40 -0.23 -0.55 8.25 7.81 2bigA1 ILE 274 HA -0.17 0.03 0.46 -0.75 4.18 3.75 2bigA1 ILE 274 HB -0.29 0.13 0.13 -0.04 1.89 1.81 2bigA1 ILE 274 HG12 -0.11 -0.04 -0.04 -0.04 1.49 1.26 2bigA1 ILE 274 HG13 -0.04 0.09 0.03 -0.04 1.21 1.25 2bigA1 ILE 274 HG23 -0.35 -0.02 -0.11 -0.04 0.93 0.40 2bigA1 ILE 274 HD13 -0.01 -0.01 -0.07 -0.04 0.88 0.76 2bigA1 TYR 275 H -0.07 0.73 0.08 -0.55 8.29 8.48 2bigA1 TYR 275 HA -0.07 -0.01 0.40 -0.75 4.56 4.13 2bigA1 TYR 275 HB2 -0.01 0.07 0.10 -0.04 3.06 3.18 2bigA1 TYR 275 HB3 -0.01 -0.05 0.01 -0.04 2.98 2.89 2bigA1 TYR 275 HD2 0.00 -0.02 -0.08 -0.04 7.15 7.01 2bigA1 TYR 275 HE2 0.04 0.05 -0.02 -0.04 6.85 6.89 2bigA1 ASP 276 H 0.06 0.78 -0.18 -0.55 8.40 8.51 2bigA1 ASP 276 HA 0.04 -0.02 0.48 -0.75 4.63 4.37 2bigA1 ASP 276 HB2 0.01 0.19 0.12 -0.04 2.71 2.99 2bigA1 ASP 276 HB3 0.01 -0.07 -0.02 -0.04 2.70 2.58 2bigA1 THR 277 H -0.06 0.42 -0.31 -0.55 8.28 7.78 2bigA1 THR 277 HA -0.04 0.01 0.41 -0.75 4.39 4.02 2bigA1 THR 277 HB -0.22 0.12 0.14 -0.04 4.32 4.33 2bigA1 THR 277 HG23 -0.14 -0.03 -0.06 -0.04 1.22 0.95 2bigA1 ILE 278 H -0.12 0.52 -0.12 -0.55 8.25 7.97 2bigA1 ILE 278 HA -0.00 -0.01 0.44 -0.75 4.18 3.85 2bigA1 ILE 278 HB 0.00 0.14 0.16 -0.04 1.89 2.14 2bigA1 ILE 278 HG12 -0.45 -0.08 -0.14 -0.04 1.49 0.77 2bigA1 ILE 278 HG13 -0.46 0.09 -0.05 -0.04 1.21 0.76 2bigA1 ILE 278 HG23 0.06 -0.00 -0.22 -0.04 0.93 0.73 2bigA1 ILE 278 HD13 -0.26 -0.02 -0.18 -0.04 0.88 0.38 2bigA1 ASP 279 H 0.03 0.64 -0.09 -0.55 8.40 8.43 2bigA1 ASP 279 HA 0.04 -0.00 0.36 -0.75 4.63 4.28 2bigA1 ASP 279 HB2 0.03 0.07 0.15 -0.04 2.71 2.92 2bigA1 ASP 279 HB3 0.02 -0.07 0.09 -0.04 2.70 2.69 2bigA1 GLU 280 H 0.02 0.52 -0.31 -0.55 8.60 8.29 2bigA1 GLU 280 HA 0.02 0.06 0.72 -0.75 4.29 4.33 2bigA1 GLU 280 HB2 0.01 0.14 0.11 -0.04 2.09 2.31 2bigA1 GLU 280 HB3 0.01 -0.07 0.15 -0.04 1.99 2.04 2bigA1 GLU 280 HG2 0.01 0.06 -0.00 -0.04 2.34 2.37 2bigA1 GLU 280 HG3 0.01 -0.06 0.00 -0.04 2.34 2.25 2bigA1 SER 281 H 0.06 0.46 -0.38 -0.55 8.46 8.05 2bigA1 SER 281 HA 0.04 0.15 0.49 -0.75 4.49 4.42 2bigA1 SER 281 HB2 0.18 -0.09 0.17 -0.04 3.95 4.17 2bigA1 SER 281 HB3 0.23 0.30 0.17 -0.04 3.93 4.58 2bigA1 ASN 282 H 0.04 0.21 -0.41 -0.55 8.53 7.82 2bigA1 ASN 282 HA 0.03 0.03 0.28 -0.75 4.76 4.34 2bigA1 ASN 282 HB2 0.01 0.04 -0.06 -0.04 2.88 2.83 2bigA1 ASN 282 HB3 0.03 0.08 0.10 -0.04 2.79 2.96 2bigA1 ASN 282 HD21 0.01 -0.04 0.04 -0.04 7.03 7.00 2bigA1 ASN 282 HD22 0.01 0.02 0.07 -0.04 7.74 7.80 2bigA1 GLY 283 H 0.05 0.16 -0.23 -0.55 8.43 7.87 2bigA1 GLY 283 HA2 0.03 0.05 0.22 -0.51 4.01 3.81 2bigA1 GLY 283 HA3 0.02 0.09 0.48 -0.51 4.01 4.08 2bigA1 PHE 284 H 0.12 0.52 -0.40 -0.55 8.34 8.03 2bigA1 PHE 284 HA -0.16 -0.02 0.50 -0.75 4.62 4.19 2bigA1 PHE 284 HB2 -0.14 0.12 0.13 -0.04 3.15 3.21 2bigA1 PHE 284 HB3 -0.29 0.00 0.13 -0.04 3.06 2.87 2bigA1 PHE 284 HD2 -0.94 0.03 -0.09 -0.04 7.28 6.24 2bigA1 PHE 284 HE2 -0.09 -0.03 -0.01 -0.04 7.38 7.22 2bigA1 PHE 284 HZ 0.10 -0.01 -0.05 -0.04 7.32 7.31 2bigA1 TYR 285 H 0.09 0.13 -0.08 -0.55 8.29 7.87 2bigA1 TYR 285 HA -0.01 0.23 0.82 -0.75 4.56 4.85 2bigA1 TYR 285 HB2 -0.11 -0.01 0.02 -0.04 3.06 2.93 2bigA1 TYR 285 HB3 -0.20 -0.02 -0.10 -0.04 2.98 2.61 2bigA1 TYR 285 HD2 -0.03 0.02 -0.11 -0.04 7.15 6.98 2bigA1 TYR 285 HE2 -0.34 0.03 -0.11 -0.04 6.85 6.39 2bigA1 VAL 286 H 0.16 0.70 0.24 -0.55 8.24 8.79 2bigA1 VAL 286 HA 0.09 0.11 0.87 -0.75 4.13 4.44 2bigA1 VAL 286 HB 0.07 -0.03 0.08 -0.04 2.12 2.20 2bigA1 VAL 286 HG13 0.05 0.02 -0.12 -0.04 0.97 0.88 2bigA1 VAL 286 HG23 0.02 0.01 -0.23 -0.04 0.95 0.70 2bigA1 GLY 287 H 0.11 0.13 0.10 -0.55 8.43 8.22 2bigA1 GLY 287 HA2 0.25 0.20 0.79 -0.51 4.01 4.74 2bigA1 GLY 287 HA3 0.18 0.01 0.37 -0.51 4.01 4.06 2bigA1 HIS 288 H 0.28 0.49 0.24 -0.55 8.41 8.87 2bigA1 HIS 288 HA 0.09 0.06 0.51 -0.75 4.63 4.54 2bigA1 HIS 288 HB2 0.10 -0.06 0.01 -0.04 3.26 3.27 2bigA1 HIS 288 HB3 0.14 0.05 0.13 -0.04 3.20 3.47 2bigA1 HIS 288 HD2 0.24 0.16 -0.05 -0.04 6.97 7.28 2bigA1 HIS 288 HE1 0.16 -0.07 0.01 -0.04 7.75 7.80 2bigA1 ALA 289 H 0.20 0.03 0.04 -0.55 8.40 8.12 2bigA1 ALA 289 HA 0.01 0.11 0.53 -0.75 4.34 4.24 2bigA1 ALA 289 HB3 0.12 0.01 0.00 -0.04 1.41 1.51 2bigA1 GLU 290 H -0.04 0.62 0.33 -0.55 8.60 8.97 2bigA1 GLU 290 HA -0.04 0.09 0.67 -0.75 4.29 4.26 2bigA1 GLU 290 HB2 -0.03 0.06 0.15 -0.04 2.09 2.22 2bigA1 GLU 290 HB3 -0.04 -0.16 0.02 -0.04 1.99 1.77 2bigA1 GLU 290 HG2 -0.04 0.02 0.06 -0.04 2.34 2.34 2bigA1 GLU 290 HG3 -0.05 0.09 0.03 -0.04 2.34 2.36 2bigA1 LYS 291 H -0.05 0.14 0.17 -0.55 8.42 8.13 2bigA1 LYS 291 HA -0.12 0.13 0.23 -0.75 4.32 3.81 2bigA1 LYS 291 HB2 -0.05 -0.06 0.17 -0.04 1.87 1.88 2bigA1 LYS 291 HB3 -0.08 0.04 0.02 -0.04 1.79 1.73 2bigA1 LYS 291 HG2 -0.08 0.05 0.06 -0.04 1.46 1.45 2bigA1 LYS 291 HG3 -0.04 0.01 0.12 -0.04 1.46 1.51 2bigA1 LYS 291 HD2 -0.03 -0.03 0.05 -0.04 1.69 1.64 2bigA1 LYS 291 HD3 -0.05 0.01 0.03 -0.04 1.68 1.63 2bigA1 LYS 291 HE2 -0.02 0.02 0.03 -0.04 2.99 2.98 2bigA1 LYS 291 HE3 -0.01 0.02 0.04 -0.04 2.99 3.00 2bigA1 GLY 292 H -0.06 0.04 -0.16 -0.55 8.43 7.71 2bigA1 GLY 292 HA2 -0.07 0.11 0.37 -0.51 4.01 3.91 2bigA1 GLY 292 HA3 -0.06 -0.02 0.30 -0.51 4.01 3.71 2bigA1 SER 293 H -0.05 0.49 -0.48 -0.55 8.46 7.87 2bigA1 SER 293 HA -0.04 0.25 0.87 -0.75 4.49 4.82 2bigA1 SER 293 HB2 -0.01 0.22 0.14 -0.04 3.95 4.25 2bigA1 SER 293 HB3 0.01 -0.14 0.16 -0.04 3.93 3.92 2bigA1 ARG 294 H -0.08 0.34 -0.09 -0.55 8.46 8.08 2bigA1 ARG 294 HA 0.04 0.07 0.48 -0.75 4.34 4.17 2bigA1 ARG 294 HB2 -0.30 0.05 0.14 -0.04 1.90 1.76 2bigA1 ARG 294 HB3 -0.51 0.05 -0.05 -0.04 1.80 1.24 2bigA1 ARG 294 HG2 -0.19 -0.02 0.03 -0.04 1.67 1.44 2bigA1 ARG 294 HG3 -0.16 0.07 -0.12 -0.04 1.67 1.41 2bigA1 ARG 294 HD2 -0.37 -0.01 0.07 -0.04 3.22 2.87 2bigA1 ARG 294 HD3 -1.41 -0.02 0.01 -0.04 3.22 1.76 2bigA1 SER 295 H 0.18 0.56 0.28 -0.55 8.46 8.94 2bigA1 SER 295 HA 0.13 0.03 0.42 -0.75 4.49 4.31 2bigA1 SER 295 HB2 0.16 -0.04 -0.47 -0.04 3.95 3.56 2bigA1 SER 295 HB3 0.19 0.38 0.04 -0.04 3.93 4.50 2bigA1 LEU 296 H 0.13 0.14 0.08 -0.55 8.37 8.17 2bigA1 LEU 296 HA 0.19 0.18 0.67 -0.75 4.35 4.63 2bigA1 LEU 296 HB2 0.11 -0.04 -0.00 -0.04 1.64 1.66 2bigA1 LEU 296 HB3 0.10 0.06 0.02 -0.04 1.64 1.78 2bigA1 LEU 296 HG 0.09 0.04 -0.06 -0.04 1.64 1.66 2bigA1 LEU 296 HD13 0.06 -0.00 -0.04 -0.04 0.93 0.91 2bigA1 LEU 296 HD23 0.11 0.02 -0.07 -0.04 0.89 0.90 2bigA1 MET 297 H 0.13 -0.11 -0.27 -0.55 8.47 7.67 2bigA1 MET 297 HA 0.04 0.31 0.64 -0.75 4.52 4.76 2bigA1 MET 297 HB2 0.15 -0.13 -0.03 -0.04 2.15 2.10 2bigA1 MET 297 HB3 0.21 0.04 -0.04 -0.04 2.03 2.21 2bigA1 MET 297 HG2 0.14 -0.10 -0.23 -0.04 2.63 2.40 2bigA1 MET 297 HG3 0.18 -0.03 0.02 -0.04 2.56 2.69 2bigA1 MET 297 HE3 0.13 0.08 -0.11 -0.04 2.10 2.16 2bigA1 ASN 298 H 0.10 0.05 -0.13 -0.55 8.53 8.00 2bigA1 ASN 298 HA -0.03 0.26 0.83 -0.75 4.76 5.07 2bigA1 ASN 298 HB2 0.11 -0.14 0.04 -0.04 2.88 2.85 2bigA1 ASN 298 HB3 0.06 0.12 -0.09 -0.04 2.79 2.83 2bigA1 ASN 298 HD21 0.15 -0.02 -0.04 -0.04 7.03 7.08 2bigA1 ASN 298 HD22 -0.02 0.07 -0.04 -0.04 7.74 7.70 2bigA1 VAL 299 H 0.02 0.71 0.10 -0.55 8.24 8.52 2bigA1 VAL 299 HA 0.11 0.16 0.82 -0.75 4.13 4.47 2bigA1 VAL 299 HB -0.07 -0.04 0.16 -0.04 2.12 2.13 2bigA1 VAL 299 HG13 -0.27 -0.01 -0.17 -0.04 0.97 0.48 2bigA1 VAL 299 HG23 -0.28 0.04 -0.12 -0.04 0.95 0.55 2bigA1 THR 300 H 0.20 0.21 0.23 -0.55 8.28 8.37 2bigA1 THR 300 HA 0.02 0.35 0.99 -0.75 4.39 4.99 2bigA1 THR 300 HB 0.02 0.05 0.05 -0.04 4.32 4.40 2bigA1 THR 300 HG23 0.02 -0.00 -0.31 -0.04 1.22 0.88 2bigA1 PHE 301 H -0.23 0.62 0.40 -0.55 8.34 8.58 2bigA1 PHE 301 HA 0.07 0.19 0.87 -0.75 4.62 4.99 2bigA1 PHE 301 HB2 0.03 0.01 -0.16 -0.04 3.15 2.99 2bigA1 PHE 301 HB3 0.01 0.04 -0.36 -0.04 3.06 2.70 2bigA1 PHE 301 HD2 -0.06 0.01 -0.43 -0.04 7.28 6.76 2bigA1 PHE 301 HE2 -0.40 -0.01 -0.17 -0.04 7.38 6.76 2bigA1 PHE 301 HZ -0.19 0.00 -0.15 -0.04 7.32 6.94 2bigA1 ASN 302 H 0.21 0.65 0.36 -0.55 8.53 9.20 2bigA1 ASN 302 HA -0.04 0.02 0.95 -0.75 4.76 4.94 2bigA1 ASN 302 HB2 0.05 0.07 0.06 -0.04 2.88 3.02 2bigA1 ASN 302 HB3 -0.00 0.17 0.07 -0.04 2.79 2.99 2bigA1 ASN 302 HD21 0.01 0.07 -0.14 -0.04 7.03 6.92 2bigA1 ASN 302 HD22 0.08 0.03 -0.18 -0.04 7.74 7.64 2bigA1 LEU 303 H -0.04 0.01 0.15 -0.55 8.37 7.94 2bigA1 LEU 303 HA -0.24 0.51 0.87 -0.75 4.35 4.74 2bigA1 LEU 303 HB2 -0.11 -0.12 0.03 -0.04 1.64 1.39 2bigA1 LEU 303 HB3 -0.39 -0.11 0.20 -0.04 1.64 1.30 2bigA1 LEU 303 HG -0.37 0.21 0.02 -0.04 1.64 1.47 2bigA1 LEU 303 HD13 -0.09 -0.04 -0.14 -0.04 0.93 0.62 2bigA1 LEU 303 HD23 -0.02 0.02 -0.10 -0.04 0.89 0.75 2bigA1 ARG 304 H -0.36 0.15 0.20 -0.55 8.46 7.90 2bigA1 ARG 304 HA -0.10 0.18 0.23 -0.75 4.34 3.90 2bigA1 ARG 304 HB2 -0.21 -0.07 0.16 -0.04 1.90 1.74 2bigA1 ARG 304 HB3 -0.09 -0.04 0.06 -0.04 1.80 1.68 2bigA1 ARG 304 HG2 -0.10 0.05 0.03 -0.04 1.67 1.61 2bigA1 ARG 304 HG3 -0.23 0.12 0.09 -0.04 1.67 1.61 2bigA1 ARG 304 HD2 -0.08 -0.04 0.02 -0.04 3.22 3.08 2bigA1 ARG 304 HD3 -0.05 -0.07 0.02 -0.04 3.22 3.08 2bigA1 ASN 305 H -0.10 0.08 -0.07 -0.55 8.53 7.89 2bigA1 ASN 305 HA -0.03 0.24 0.51 -0.75 4.76 4.72 2bigA1 ASN 305 HB2 -0.02 -0.12 0.21 -0.04 2.88 2.91 2bigA1 ASN 305 HB3 -0.03 0.26 -0.01 -0.04 2.79 2.97 2bigA1 ASN 305 HD21 -0.03 0.04 -0.03 -0.04 7.03 6.98 2bigA1 ASN 305 HD22 -0.04 0.14 -0.11 -0.04 7.74 7.70 2bigA1 GLU 306 H -0.01 0.23 0.18 -0.55 8.60 8.46 2bigA1 GLU 306 HA -0.01 0.11 0.38 -0.75 4.29 4.02 2bigA1 GLU 306 HB2 -0.01 0.09 0.11 -0.04 2.09 2.24 2bigA1 GLU 306 HB3 -0.00 0.02 0.16 -0.04 1.99 2.12 2bigA1 GLU 306 HG2 -0.00 0.06 0.01 -0.04 2.34 2.37 2bigA1 GLU 306 HG3 0.00 -0.02 -0.14 -0.04 2.34 2.14 2bigA1 GLU 307 H 0.00 0.11 -0.04 -0.55 8.60 8.13 2bigA1 GLU 307 HA 0.03 0.11 0.52 -0.75 4.29 4.19 2bigA1 GLU 307 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 2bigA1 GLU 307 HB3 0.02 -0.04 0.08 -0.04 1.99 2.01 2bigA1 GLU 307 HG2 0.05 0.02 -0.24 -0.04 2.34 2.13 2bigA1 GLU 307 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 2bigA1 LEU 308 H 0.02 0.07 -0.24 -0.55 8.37 7.67 2bigA1 LEU 308 HA 0.19 0.11 0.53 -0.75 4.35 4.42 2bigA1 LEU 308 HB2 -0.06 -0.07 0.13 -0.04 1.64 1.60 2bigA1 LEU 308 HB3 0.01 0.07 0.03 -0.04 1.64 1.71 2bigA1 LEU 308 HG 0.02 -0.06 0.02 -0.04 1.64 1.58 2bigA1 LEU 308 HD13 -0.20 0.02 0.06 -0.04 0.93 0.77 2bigA1 LEU 308 HD23 0.20 0.03 0.03 -0.04 0.89 1.11 2bigA1 ASN 309 H 0.00 0.42 -0.09 -0.55 8.53 8.31 2bigA1 ASN 309 HA 0.04 0.03 0.48 -0.75 4.76 4.55 2bigA1 ASN 309 HB2 -0.00 0.07 0.25 -0.04 2.88 3.15 2bigA1 ASN 309 HB3 -0.01 0.03 -0.02 -0.04 2.79 2.75 2bigA1 ASN 309 HD21 -0.03 0.07 0.08 -0.04 7.03 7.10 2bigA1 ASN 309 HD22 -0.03 -0.02 0.06 -0.04 7.74 7.72 2bigA1 GLN 310 H 0.03 0.60 -0.10 -0.55 8.47 8.45 2bigA1 GLN 310 HA 0.01 0.01 0.47 -0.75 4.36 4.09 2bigA1 GLN 310 HB2 0.03 0.09 0.19 -0.04 2.15 2.43 2bigA1 GLN 310 HB3 0.02 -0.03 0.03 -0.04 2.02 2.00 2bigA1 GLN 310 HG2 0.00 -0.02 0.04 -0.04 2.40 2.38 2bigA1 GLN 310 HG3 0.01 -0.04 0.09 -0.04 2.39 2.40 2bigA1 GLN 310 HE21 0.00 -0.05 -0.07 -0.04 6.97 6.81 2bigA1 GLN 310 HE22 0.00 0.01 -0.01 -0.04 7.69 7.64 2bigA1 GLN 311 H 0.10 0.58 -0.07 -0.55 8.47 8.53 2bigA1 GLN 311 HA 0.10 0.02 0.47 -0.75 4.36 4.19 2bigA1 GLN 311 HB2 0.36 0.04 0.18 -0.04 2.15 2.69 2bigA1 GLN 311 HB3 0.36 0.00 0.03 -0.04 2.02 2.37 2bigA1 GLN 311 HG2 0.12 -0.03 0.03 -0.04 2.40 2.48 2bigA1 GLN 311 HG3 0.11 0.12 0.11 -0.04 2.39 2.68 2bigA1 GLN 311 HE21 0.06 -0.02 -0.05 -0.04 6.97 6.92 2bigA1 GLN 311 HE22 0.07 -0.01 -0.02 -0.04 7.69 7.68 2bigA1 PHE 312 H 0.05 0.69 -0.09 -0.55 8.34 8.44 2bigA1 PHE 312 HA -1.06 0.04 0.45 -0.75 4.62 3.30 2bigA1 PHE 312 HB2 -0.68 0.01 0.09 -0.04 3.15 2.53 2bigA1 PHE 312 HB3 -0.22 0.08 0.17 -0.04 3.06 3.05 2bigA1 PHE 312 HD2 -0.46 0.02 -0.09 -0.04 7.28 6.71 2bigA1 PHE 312 HE2 -0.10 0.01 -0.16 -0.04 7.38 7.09 2bigA1 PHE 312 HZ -0.20 0.02 -0.11 -0.04 7.32 6.99 2bigA1 LEU 313 H -0.02 0.61 -0.10 -0.55 8.37 8.32 2bigA1 LEU 313 HA -0.33 -0.01 0.40 -0.75 4.35 3.65 2bigA1 LEU 313 HB2 -0.03 0.10 0.14 -0.04 1.64 1.80 2bigA1 LEU 313 HB3 -0.06 -0.08 0.01 -0.04 1.64 1.46 2bigA1 LEU 313 HG 0.10 0.07 0.02 -0.04 1.64 1.79 2bigA1 LEU 313 HD13 -0.03 0.01 -0.04 -0.04 0.93 0.82 2bigA1 LEU 313 HD23 -0.07 -0.02 -0.18 -0.04 0.89 0.58 2bigA1 ALA 314 H -0.06 0.58 -0.20 -0.55 8.40 8.17 2bigA1 ALA 314 HA -0.03 -0.00 0.51 -0.75 4.34 4.07 2bigA1 ALA 314 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2bigA1 LYS 315 H -0.10 0.59 -0.10 -0.55 8.42 8.26 2bigA1 LYS 315 HA 0.02 0.01 0.48 -0.75 4.32 4.08 2bigA1 LYS 315 HB2 0.13 0.03 0.13 -0.04 1.87 2.12 2bigA1 LYS 315 HB3 -0.19 0.10 0.17 -0.04 1.79 1.82 2bigA1 LYS 315 HG2 0.27 -0.00 -0.03 -0.04 1.46 1.66 2bigA1 LYS 315 HG3 0.04 -0.01 -0.17 -0.04 1.46 1.27 2bigA1 LYS 315 HD2 0.08 -0.04 0.08 -0.04 1.69 1.76 2bigA1 LYS 315 HD3 0.13 -0.01 0.01 -0.04 1.68 1.78 2bigA1 LYS 315 HE2 0.10 -0.01 -0.03 -0.04 2.99 3.01 2bigA1 LYS 315 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 2bigA1 ALA 316 H -0.42 0.66 -0.10 -0.55 8.40 8.00 2bigA1 ALA 316 HA -0.16 0.01 0.41 -0.75 4.34 3.85 2bigA1 ALA 316 HB3 -0.52 0.01 0.07 -0.04 1.41 0.93 2bigA1 LYS 317 H -0.06 0.51 -0.19 -0.55 8.42 8.12 2bigA1 LYS 317 HA 0.09 0.22 0.44 -0.75 4.32 4.31 2bigA1 LYS 317 HB2 -0.00 -0.01 0.17 -0.04 1.87 1.99 2bigA1 LYS 317 HB3 0.00 0.09 0.18 -0.04 1.79 2.02 2bigA1 LYS 317 HG2 0.02 0.01 -0.10 -0.04 1.46 1.36 2bigA1 LYS 317 HG3 0.03 -0.01 0.09 -0.04 1.46 1.53 2bigA1 LYS 317 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 2bigA1 LYS 317 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2bigA1 LYS 317 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2bigA1 LYS 317 HE3 0.02 -0.05 0.03 -0.04 2.99 2.94 2bigA1 GLU 318 H 0.03 0.49 -0.12 -0.55 8.60 8.45 2bigA1 GLU 318 HA 0.04 -0.02 0.43 -0.75 4.29 3.98 2bigA1 GLU 318 HB2 0.03 -0.03 0.14 -0.04 2.09 2.19 2bigA1 GLU 318 HB3 0.05 0.13 0.18 -0.04 1.99 2.30 2bigA1 GLU 318 HG2 0.05 0.03 -0.07 -0.04 2.34 2.30 2bigA1 GLU 318 HG3 0.04 -0.07 0.05 -0.04 2.34 2.31 2bigA1 GLN 319 H 0.14 0.39 -0.35 -0.55 8.47 8.10 2bigA1 GLN 319 HA 0.13 0.06 0.55 -0.75 4.36 4.34 2bigA1 GLN 319 HB2 0.35 0.06 0.14 -0.04 2.15 2.65 2bigA1 GLN 319 HB3 0.37 -0.08 0.13 -0.04 2.02 2.40 2bigA1 GLN 319 HG2 0.11 0.07 -0.00 -0.04 2.40 2.54 2bigA1 GLN 319 HG3 0.15 -0.08 -0.02 -0.04 2.39 2.39 2bigA1 GLN 319 HE21 0.08 -0.04 -0.04 -0.04 6.97 6.93 2bigA1 GLN 319 HE22 0.08 -0.01 -0.11 -0.04 7.69 7.60 2bigA1 GLY 320 H 0.11 0.43 -0.38 -0.55 8.43 8.05 2bigA1 GLY 320 HA2 -0.02 -0.02 0.34 -0.51 4.01 3.80 2bigA1 GLY 320 HA3 -0.10 0.37 0.77 -0.51 4.01 4.54 2bigA1 PHE 321 H 0.40 0.52 -0.03 -0.55 8.34 8.68 2bigA1 PHE 321 HA 0.33 0.09 0.69 -0.75 4.62 4.98 2bigA1 PHE 321 HB2 0.01 -0.02 -0.06 -0.04 3.15 3.04 2bigA1 PHE 321 HB3 0.09 -0.07 -0.08 -0.04 3.06 2.97 2bigA1 PHE 321 HD2 0.15 0.09 -0.03 -0.04 7.28 7.45 2bigA1 PHE 321 HE2 -0.08 0.03 -0.09 -0.04 7.38 7.20 2bigA1 PHE 321 HZ -0.39 0.03 -0.43 -0.04 7.32 6.49 2bigA1 VAL 322 H 0.30 0.65 0.43 -0.55 8.24 9.07 2bigA1 VAL 322 HA 0.11 0.12 0.87 -0.75 4.13 4.48 2bigA1 VAL 322 HB 0.09 -0.08 0.18 -0.04 2.12 2.27 2bigA1 VAL 322 HG13 0.06 -0.01 -0.07 -0.04 0.97 0.90 2bigA1 VAL 322 HG23 0.03 0.06 -0.12 -0.04 0.95 0.88 2bigA1 GLY 323 H 0.09 0.17 0.15 -0.55 8.43 8.28 2bigA1 GLY 323 HA2 0.08 0.00 0.31 -0.51 4.01 3.89 2bigA1 GLY 323 HA3 0.13 0.10 0.22 -0.51 4.01 3.96 2bigA1 LEU 324 H 0.06 0.05 -0.17 -0.55 8.37 7.77 2bigA1 LEU 324 HA -0.01 0.45 0.37 -0.75 4.35 4.41 2bigA1 LEU 324 HB2 -0.06 -0.02 -0.04 -0.04 1.64 1.48 2bigA1 LEU 324 HB3 -0.08 -0.05 -0.02 -0.04 1.64 1.46 2bigA1 LEU 324 HG 0.04 -0.04 -0.20 -0.04 1.64 1.40 2bigA1 LEU 324 HD13 -0.28 0.00 -0.09 -0.04 0.93 0.51 2bigA1 LEU 324 HD23 -0.39 0.04 -0.09 -0.04 0.89 0.41 2bigA1 ASN 325 H -0.00 -0.07 -0.24 -0.55 8.53 7.66 2bigA1 ASN 325 HA -0.06 0.07 0.53 -0.75 4.76 4.55 2bigA1 ASN 325 HB2 -0.02 -0.05 0.02 -0.04 2.88 2.79 2bigA1 ASN 325 HB3 -0.04 0.09 -0.03 -0.04 2.79 2.77 2bigA1 ASN 325 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.98 2bigA1 ASN 325 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.68 2bigA1 GLY 326 H -0.08 0.58 0.15 -0.55 8.43 8.53 2bigA1 GLY 326 HA2 -0.05 0.02 0.14 -0.51 4.01 3.60 2bigA1 GLY 326 HA3 -0.08 0.32 -0.03 -0.51 4.01 3.71 2bigA1 HIS 327 H 0.05 0.15 0.11 -0.55 8.41 8.17 2bigA1 HIS 327 HA -0.02 0.09 0.53 -0.75 4.63 4.47 2bigA1 HIS 327 HB2 -0.04 0.11 0.17 -0.04 3.26 3.45 2bigA1 HIS 327 HB3 -0.14 -0.03 0.09 -0.04 3.20 3.08 2bigA1 HIS 327 HD2 0.08 0.10 0.03 -0.04 6.97 7.14 2bigA1 HIS 327 HE1 -0.13 0.06 -0.00 -0.04 7.75 7.63 2bigA1 ARG 328 H -0.56 0.15 0.18 -0.55 8.46 7.68 2bigA1 ARG 328 HA -0.11 0.14 0.32 -0.75 4.34 3.94 2bigA1 ARG 328 HB2 -0.17 0.06 0.11 -0.04 1.90 1.86 2bigA1 ARG 328 HB3 -0.40 -0.08 0.13 -0.04 1.80 1.41 2bigA1 ARG 328 HG2 -0.07 0.05 -0.49 -0.04 1.67 1.12 2bigA1 ARG 328 HG3 -0.08 0.02 -0.05 -0.04 1.67 1.52 2bigA1 ARG 328 HD2 -0.06 0.01 -0.07 -0.04 3.22 3.06 2bigA1 ARG 328 HD3 -0.10 -0.09 -0.10 -0.04 3.22 2.89 2bigA1 SER 329 H 0.15 -0.02 -0.35 -0.55 8.46 7.69 2bigA1 SER 329 HA 0.01 0.11 0.37 -0.75 4.49 4.24 2bigA1 SER 329 HB2 0.03 0.03 0.04 -0.04 3.95 4.02 2bigA1 SER 329 HB3 0.13 -0.04 0.04 -0.04 3.93 4.01 2bigA1 VAL 330 H -0.00 0.38 -0.34 -0.55 8.24 7.72 2bigA1 VAL 330 HA -0.03 0.20 0.94 -0.75 4.13 4.48 2bigA1 VAL 330 HB -0.17 0.04 0.02 -0.04 2.12 1.97 2bigA1 VAL 330 HG13 -0.33 -0.05 -0.22 -0.04 0.97 0.32 2bigA1 VAL 330 HG23 -0.21 0.07 -0.08 -0.04 0.95 0.69 2bigA1 GLY 331 H -0.05 0.38 -0.03 -0.55 8.43 8.19 2bigA1 GLY 331 HA2 -0.05 0.01 0.26 -0.51 4.01 3.72 2bigA1 GLY 331 HA3 -0.04 0.02 0.44 -0.51 4.01 3.91 2bigA1 GLY 332 H -0.05 0.01 0.19 -0.55 8.43 8.02 2bigA1 GLY 332 HA2 -0.09 -0.08 0.45 -0.51 4.01 3.78 2bigA1 GLY 332 HA3 -0.11 0.16 0.52 -0.51 4.01 4.07 2bigA1 CYS 333 H -0.33 0.62 0.49 -0.55 8.50 8.73 2bigA1 CYS 333 HA -0.24 0.20 1.02 -0.75 4.58 4.80 2bigA1 CYS 333 HB2 -1.90 -0.02 0.02 -0.04 2.97 1.03 2bigA1 CYS 333 HB3 -0.64 0.03 0.01 -0.04 2.97 2.33 2bigA1 ARG 334 H -0.17 0.72 0.11 -0.55 8.46 8.57 2bigA1 ARG 334 HA -0.08 0.26 0.78 -0.75 4.34 4.55 2bigA1 ARG 334 HB2 -0.05 -0.02 -0.17 -0.04 1.90 1.62 2bigA1 ARG 334 HB3 -0.02 0.07 -0.07 -0.04 1.80 1.75 2bigA1 ARG 334 HG2 0.02 -0.01 -0.37 -0.04 1.67 1.27 2bigA1 ARG 334 HG3 0.02 -0.02 -0.27 -0.04 1.67 1.36 2bigA1 ARG 334 HD2 0.07 0.03 -0.04 -0.04 3.22 3.25 2bigA1 ARG 334 HD3 0.03 0.03 0.00 -0.04 3.22 3.24 2bigA1 ALA 335 H 0.03 0.64 0.20 -0.55 8.40 8.73 2bigA1 ALA 335 HA -0.05 0.15 0.84 -0.75 4.34 4.52 2bigA1 ALA 335 HB3 -0.13 -0.01 0.03 -0.04 1.41 1.26 2bigA1 SER 336 H 0.16 0.39 0.10 -0.55 8.46 8.57 2bigA1 SER 336 HA -0.17 0.13 0.80 -0.75 4.49 4.50 2bigA1 SER 336 HB2 -0.01 0.21 -0.16 -0.04 3.95 3.96 2bigA1 SER 336 HB3 -0.71 -0.04 0.03 -0.04 3.93 3.17 2bigA1 ILE 337 H -0.24 0.75 0.20 -0.55 8.25 8.41 2bigA1 ILE 337 HA -0.00 0.10 0.73 -0.75 4.18 4.26 2bigA1 ILE 337 HB 0.06 0.02 0.09 -0.04 1.89 2.02 2bigA1 ILE 337 HG12 0.00 0.01 -0.24 -0.04 1.49 1.22 2bigA1 ILE 337 HG13 0.02 0.15 -0.02 -0.04 1.21 1.31 2bigA1 ILE 337 HG23 0.23 -0.03 -0.37 -0.04 0.93 0.72 2bigA1 ILE 337 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 2bigA1 TYR 338 H -0.22 0.10 -0.12 -0.55 8.29 7.50 2bigA1 TYR 338 HA 0.07 0.07 0.40 -0.75 4.56 4.35 2bigA1 TYR 338 HB2 0.03 -0.04 0.02 -0.04 3.06 3.02 2bigA1 TYR 338 HB3 0.04 -0.02 0.09 -0.04 2.98 3.05 2bigA1 TYR 338 HD2 0.04 0.02 -0.02 -0.04 7.15 7.15 2bigA1 TYR 338 HE2 0.05 -0.01 -0.04 -0.04 6.85 6.81 2bigA1 ASN 339 H 0.22 0.13 0.12 -0.55 8.53 8.45 2bigA1 ASN 339 HA 0.19 0.10 0.25 -0.75 4.76 4.55 2bigA1 ASN 339 HB2 0.24 -0.02 0.13 -0.04 2.88 3.18 2bigA1 ASN 339 HB3 0.42 -0.03 -0.03 -0.04 2.79 3.11 2bigA1 ASN 339 HD21 0.09 0.44 0.03 -0.04 7.03 7.55 2bigA1 ASN 339 HD22 0.19 -0.04 0.05 -0.04 7.74 7.90 2bigA1 ALA 340 H 0.12 0.07 -0.32 -0.55 8.40 7.73 2bigA1 ALA 340 HA 0.07 0.10 0.35 -0.75 4.34 4.11 2bigA1 ALA 340 HB3 -0.27 0.03 -0.30 -0.04 1.41 0.84 2bigA1 VAL 341 H 0.07 0.47 -0.37 -0.55 8.24 7.86 2bigA1 VAL 341 HA -0.08 0.01 0.57 -0.75 4.13 3.88 2bigA1 VAL 341 HB -0.01 0.12 0.02 -0.04 2.12 2.21 2bigA1 VAL 341 HG13 -0.29 -0.00 -0.08 -0.04 0.97 0.56 2bigA1 VAL 341 HG23 -0.05 0.05 0.09 -0.04 0.95 1.00 2bigA1 PRO 342 HA 0.06 0.16 0.48 -0.51 4.44 4.62 2bigA1 PRO 342 HB2 0.03 -0.21 0.05 -0.04 2.28 2.11 2bigA1 PRO 342 HB3 0.03 0.09 0.15 -0.04 2.02 2.24 2bigA1 PRO 342 HG2 0.00 -0.10 0.13 -0.04 2.03 2.03 2bigA1 PRO 342 HG3 -0.02 0.07 0.15 -0.04 2.03 2.19 2bigA1 PRO 342 HD2 -0.11 0.04 0.29 -0.04 3.68 3.86 2bigA1 PRO 342 HD3 -0.06 0.32 0.34 -0.04 3.65 4.21 2bigA1 ILE 343 H 0.06 0.20 0.20 -0.55 8.25 8.15 2bigA1 ILE 343 HA 0.05 0.15 0.42 -0.75 4.18 4.05 2bigA1 ILE 343 HB 0.05 0.11 0.16 -0.04 1.89 2.17 2bigA1 ILE 343 HG12 0.04 -0.05 -0.03 -0.04 1.49 1.41 2bigA1 ILE 343 HG13 0.05 0.01 0.10 -0.04 1.21 1.32 2bigA1 ILE 343 HG23 0.05 -0.00 0.01 -0.04 0.93 0.95 2bigA1 ILE 343 HD13 0.04 0.03 -0.03 -0.04 0.88 0.88 2bigA1 ASP 344 H 0.05 0.11 -0.17 -0.55 8.40 7.85 2bigA1 ASP 344 HA 0.05 0.07 0.42 -0.75 4.63 4.42 2bigA1 ASP 344 HB2 0.08 0.04 0.10 -0.04 2.71 2.89 2bigA1 ASP 344 HB3 0.06 0.02 0.09 -0.04 2.70 2.82 2bigA1 ALA 345 H 0.06 0.32 -0.38 -0.55 8.40 7.85 2bigA1 ALA 345 HA 0.06 0.08 0.56 -0.75 4.34 4.29 2bigA1 ALA 345 HB3 -0.07 0.05 0.04 -0.04 1.41 1.40 2bigA1 CYS 346 H 0.09 0.33 -0.19 -0.55 8.50 8.18 2bigA1 CYS 346 HA 0.27 0.05 0.45 -0.75 4.58 4.60 2bigA1 CYS 346 HB2 0.07 0.11 0.18 -0.04 2.97 3.30 2bigA1 CYS 346 HB3 0.07 0.01 0.04 -0.04 2.97 3.04 2bigA1 ILE 347 H 0.05 0.52 -0.04 -0.55 8.25 8.23 2bigA1 ILE 347 HA 0.01 0.05 0.47 -0.75 4.18 3.96 2bigA1 ILE 347 HB 0.03 0.06 0.15 -0.04 1.89 2.09 2bigA1 ILE 347 HG12 0.02 -0.00 0.02 -0.04 1.49 1.49 2bigA1 ILE 347 HG13 0.03 0.11 0.03 -0.04 1.21 1.34 2bigA1 ILE 347 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.81 2bigA1 ILE 347 HD13 0.03 -0.03 -0.07 -0.04 0.88 0.78 2bigA1 ALA 348 H -0.03 0.51 -0.27 -0.55 8.40 8.05 2bigA1 ALA 348 HA -0.04 -0.00 0.37 -0.75 4.34 3.92 2bigA1 ALA 348 HB3 -0.60 0.03 0.07 -0.04 1.41 0.87 2bigA1 LEU 349 H 0.10 0.56 -0.19 -0.55 8.37 8.30 2bigA1 LEU 349 HA -0.31 -0.01 0.46 -0.75 4.35 3.74 2bigA1 LEU 349 HB2 -0.00 0.03 0.07 -0.04 1.64 1.70 2bigA1 LEU 349 HB3 -0.01 0.11 0.13 -0.04 1.64 1.82 2bigA1 LEU 349 HG -0.25 -0.01 -0.25 -0.04 1.64 1.09 2bigA1 LEU 349 HD13 -0.42 -0.02 -0.02 -0.04 0.93 0.42 2bigA1 LEU 349 HD23 -0.47 -0.00 -0.08 -0.04 0.89 0.29 2bigA1 ARG 350 H -0.04 0.62 -0.16 -0.55 8.46 8.33 2bigA1 ARG 350 HA -0.12 -0.02 0.44 -0.75 4.34 3.89 2bigA1 ARG 350 HB2 -0.05 0.04 0.05 -0.04 1.90 1.89 2bigA1 ARG 350 HB3 -0.02 0.14 0.17 -0.04 1.80 2.05 2bigA1 ARG 350 HG2 -0.02 -0.02 -0.29 -0.04 1.67 1.30 2bigA1 ARG 350 HG3 -0.05 -0.05 -0.00 -0.04 1.67 1.52 2bigA1 ARG 350 HD2 -0.03 0.10 0.02 -0.04 3.22 3.27 2bigA1 ARG 350 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 2bigA1 GLU 351 H -0.01 0.56 -0.19 -0.55 8.60 8.41 2bigA1 GLU 351 HA 0.01 -0.01 0.40 -0.75 4.29 3.94 2bigA1 GLU 351 HB2 0.03 0.13 0.17 -0.04 2.09 2.37 2bigA1 GLU 351 HB3 0.04 0.00 0.03 -0.04 1.99 2.01 2bigA1 GLU 351 HG2 0.01 0.00 0.02 -0.04 2.34 2.33 2bigA1 GLU 351 HG3 0.01 0.24 0.08 -0.04 2.34 2.63 2bigA1 LEU 352 H -0.01 0.65 -0.09 -0.55 8.37 8.37 2bigA1 LEU 352 HA 0.06 -0.01 0.41 -0.75 4.35 4.06 2bigA1 LEU 352 HB2 -0.08 0.03 0.09 -0.04 1.64 1.64 2bigA1 LEU 352 HB3 -0.28 0.13 0.17 -0.04 1.64 1.62 2bigA1 LEU 352 HG -0.05 -0.05 -0.29 -0.04 1.64 1.22 2bigA1 LEU 352 HD13 -0.05 -0.01 -0.10 -0.04 0.93 0.73 2bigA1 LEU 352 HD23 -0.96 -0.01 -0.05 -0.04 0.89 -0.17 2bigA1 MET 353 H -0.04 0.67 -0.17 -0.55 8.47 8.38 2bigA1 MET 353 HA 0.27 -0.04 0.34 -0.75 4.52 4.33 2bigA1 MET 353 HB2 -0.19 0.13 0.14 -0.04 2.15 2.18 2bigA1 MET 353 HB3 -0.45 -0.05 -0.07 -0.04 2.03 1.42 2bigA1 MET 353 HG2 -0.55 -0.09 -0.06 -0.04 2.63 1.90 2bigA1 MET 353 HG3 -0.12 0.11 0.01 -0.04 2.56 2.52 2bigA1 MET 353 HE3 -1.47 -0.01 -0.15 -0.04 2.10 0.43 2bigA1 ILE 354 H 0.02 0.66 -0.10 -0.55 8.25 8.28 2bigA1 ILE 354 HA 0.03 0.03 0.48 -0.75 4.18 3.96 2bigA1 ILE 354 HB 0.01 0.09 0.16 -0.04 1.89 2.11 2bigA1 ILE 354 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.44 2bigA1 ILE 354 HG13 -0.01 0.08 0.05 -0.04 1.21 1.28 2bigA1 ILE 354 HG23 -0.01 -0.02 -0.11 -0.04 0.93 0.75 2bigA1 ILE 354 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.74 2bigA1 GLN 355 H 0.07 0.61 -0.11 -0.55 8.47 8.49 2bigA1 GLN 355 HA 0.01 0.00 0.38 -0.75 4.36 4.00 2bigA1 GLN 355 HB2 0.05 0.01 0.11 -0.04 2.15 2.28 2bigA1 GLN 355 HB3 0.09 0.08 0.14 -0.04 2.02 2.29 2bigA1 GLN 355 HG2 0.05 -0.02 -0.14 -0.04 2.40 2.25 2bigA1 GLN 355 HG3 0.03 -0.04 0.02 -0.04 2.39 2.36 2bigA1 GLN 355 HE21 0.06 -0.02 -0.03 -0.04 6.97 6.93 2bigA1 GLN 355 HE22 0.05 -0.00 -0.02 -0.04 7.69 7.68 2bigA1 PHE 356 H 0.28 0.66 -0.14 -0.55 8.34 8.59 2bigA1 PHE 356 HA 0.08 -0.01 0.34 -0.75 4.62 4.28 2bigA1 PHE 356 HB2 0.23 0.07 0.09 -0.04 3.15 3.50 2bigA1 PHE 356 HB3 0.35 0.06 0.09 -0.04 3.06 3.52 2bigA1 PHE 356 HD2 0.31 0.04 -0.12 -0.04 7.28 7.47 2bigA1 PHE 356 HE2 0.23 -0.02 -0.11 -0.04 7.38 7.44 2bigA1 PHE 356 HZ 0.18 -0.09 -0.07 -0.04 7.32 7.30 2bigA1 LYS 357 H 0.04 0.53 -0.18 -0.55 8.42 8.25 2bigA1 LYS 357 HA -1.38 -0.05 0.48 -0.75 4.32 2.62 2bigA1 LYS 357 HB2 -0.58 -0.01 0.13 -0.04 1.87 1.38 2bigA1 LYS 357 HB3 -0.23 0.16 0.20 -0.04 1.79 1.88 2bigA1 LYS 357 HG2 -0.40 0.01 -0.19 -0.04 1.46 0.84 2bigA1 LYS 357 HG3 -1.13 -0.07 0.05 -0.04 1.46 0.27 2bigA1 LYS 357 HD2 -0.14 0.06 0.05 -0.04 1.69 1.62 2bigA1 LYS 357 HD3 -0.12 -0.05 0.04 -0.04 1.68 1.52 2bigA1 LYS 357 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 2bigA1 LYS 357 HE3 -0.09 0.07 0.05 -0.04 2.99 2.97 2bigA1 GLU 358 H -0.14 0.58 -0.11 -0.55 8.60 8.38 2bigA1 GLU 358 HA -0.14 0.01 0.36 -0.75 4.29 3.77 2bigA1 GLU 358 HB2 -0.06 0.06 0.11 -0.04 2.09 2.16 2bigA1 GLU 358 HB3 -0.06 -0.08 0.03 -0.04 1.99 1.84 2bigA1 GLU 358 HG2 -0.07 -0.06 0.04 -0.04 2.34 2.21 2bigA1 GLU 358 HG3 -0.08 0.20 0.10 -0.04 2.34 2.52 2bigA1 ASN 359 H -0.17 0.38 -0.42 -0.55 8.53 7.77 2bigA1 ASN 359 HA -0.09 0.11 0.71 -0.75 4.76 4.73 2bigA1 ASN 359 HB2 -0.14 0.10 0.07 -0.04 2.88 2.87 2bigA1 ASN 359 HB3 -0.09 -0.12 0.08 -0.04 2.79 2.62 2bigA1 ASN 359 HD21 0.00 -0.08 -0.03 -0.04 7.03 6.88 2bigA1 ASN 359 HD22 -0.00 -0.03 -0.07 -0.04 7.74 7.59 2bigA1 ALA 360 H -0.26 0.34 -0.36 -0.55 8.40 7.58 2bigA1 ALA 360 HA -0.20 0.02 0.28 -0.75 4.34 3.69 2bigA1 ALA 360 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44