============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 7 0.900 37.883 54.174 12.109 -99.200 -91.000 HIS 10 0.900 36.424 55.088 7.674 -99.200 -91.000 HIS 11 0.900 31.557 53.112 12.034 -99.200 -91.000 PHE 21 1.000 20.765 53.015 21.668 -99.200 -91.000 HIS 25 0.900 13.292 60.447 14.910 -99.200 -91.000 HIS 26 0.900 13.368 65.591 11.192 -99.200 -91.000 PHE 32 1.000 33.154 59.000 19.053 -99.200 -91.000 TYR 44 0.840 21.842 66.431 18.803 -99.200 -91.000 PHE 54 1.000 31.347 52.160 25.020 -99.200 -91.000 HIS 56 0.900 31.488 45.829 27.818 -99.200 -91.000 TYR 64 0.840 38.442 54.075 26.359 -99.200 -91.000 HIS 79 0.900 17.116 47.202 11.712 -99.200 -91.000 PHE 91 1.000 19.602 33.072 26.555 -99.200 -91.000 PHE 95 1.000 20.167 29.507 30.029 -99.200 -91.000 HIS 104 0.900 -1.634 26.617 44.650 -99.200 -91.000 HIS 108 0.900 -0.774 30.959 45.688 -99.200 -91.000 TYR 113 0.840 15.729 25.328 39.719 -99.200 -91.000 TYR 122 0.840 14.449 23.168 24.504 -99.200 -91.000 TYR 123 0.840 10.123 16.230 26.637 -99.200 -91.000 TYR 125 0.840 11.875 14.013 36.461 -99.200 -91.000 HIS 132 0.900 7.828 23.764 40.305 -99.200 -91.000 PHE 133 1.000 2.335 17.716 39.818 -99.200 -91.000 HIS 141 0.900 -3.164 24.317 27.155 -99.200 -91.000 PHE 146 1.000 14.675 28.394 27.591 -99.200 -91.000 TYR 164 0.840 10.137 30.697 23.746 -99.200 -91.000 PHE 170 1.000 1.167 16.811 34.521 -99.200 -91.000 PHE 177 1.000 10.643 9.692 32.669 -99.200 -91.000 PHE 181 1.000 15.739 11.546 34.187 -99.200 -91.000 PHE 184 1.000 18.915 16.864 33.113 -99.200 -91.000 PHE 202 1.000 11.367 14.778 41.577 -99.200 -91.000 HIS 203 0.900 3.861 13.259 37.804 -99.200 -91.000 PHE 209 1.000 9.528 26.865 24.933 -99.200 -91.000 PHE 214 1.000 17.372 36.462 22.512 -99.200 -91.000 PHE 218 1.000 21.257 48.351 28.250 -99.200 -91.000 TYR 222 0.840 15.646 41.083 18.133 -99.200 -91.000 TYR 231 0.840 14.355 46.478 16.697 -99.200 -91.000 HIS 239 0.900 13.220 52.279 28.116 -99.200 -91.000 PHE 241 1.000 6.224 58.039 31.060 -99.200 -91.000 HIS 243 0.900 2.905 58.929 24.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gasA1 LEU 2 HA 0.13 -0.04 0.22 -0.75 4.35 3.89 3gasA1 LEU 2 HB2 0.10 0.03 0.10 -0.04 1.64 1.83 3gasA1 LEU 2 HB3 0.07 -0.00 0.06 -0.04 1.64 1.73 3gasA1 LEU 2 HG 0.11 0.04 -0.18 -0.04 1.64 1.57 3gasA1 LEU 2 HD13 0.21 -0.02 0.04 -0.04 0.93 1.12 3gasA1 LEU 2 HD23 0.06 0.06 0.08 -0.04 0.89 1.05 3gasA1 ASN 3 H 0.06 0.23 0.12 -0.55 8.53 8.39 3gasA1 ASN 3 HA 0.07 0.11 0.42 -0.75 4.76 4.60 3gasA1 ASN 3 HB2 0.04 0.04 0.15 -0.04 2.88 3.07 3gasA1 ASN 3 HB3 0.04 -0.04 0.13 -0.04 2.79 2.88 3gasA1 ASN 3 HD21 0.03 0.02 -0.01 -0.04 7.03 7.03 3gasA1 ASN 3 HD22 0.03 -0.00 0.02 -0.04 7.74 7.74 3gasA1 ARG 4 H 0.05 0.14 -0.12 -0.55 8.46 7.97 3gasA1 ARG 4 HA 0.06 0.11 0.43 -0.75 4.34 4.19 3gasA1 ARG 4 HB2 0.03 -0.01 0.05 -0.04 1.90 1.93 3gasA1 ARG 4 HB3 0.04 0.03 -0.02 -0.04 1.80 1.81 3gasA1 ARG 4 HG2 0.03 -0.04 0.03 -0.04 1.67 1.65 3gasA1 ARG 4 HG3 0.02 0.03 0.01 -0.04 1.67 1.69 3gasA1 ARG 4 HD2 0.04 0.02 0.01 -0.04 3.22 3.25 3gasA1 ARG 4 HD3 0.04 0.01 -0.05 -0.04 3.22 3.18 3gasA1 ILE 5 H 0.06 0.11 -0.31 -0.55 8.25 7.55 3gasA1 ILE 5 HA 0.01 0.03 0.40 -0.75 4.18 3.86 3gasA1 ILE 5 HB 0.10 0.12 0.07 -0.04 1.89 2.14 3gasA1 ILE 5 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.41 3gasA1 ILE 5 HG13 0.05 -0.04 0.00 -0.04 1.21 1.17 3gasA1 ILE 5 HG23 -0.17 0.00 -0.17 -0.04 0.93 0.54 3gasA1 ILE 5 HD13 0.14 0.00 -0.05 -0.04 0.88 0.93 3gasA1 ILE 6 H 0.12 0.58 -0.13 -0.55 8.25 8.27 3gasA1 ILE 6 HA 0.23 -0.01 0.32 -0.75 4.18 3.97 3gasA1 ILE 6 HB 0.12 0.02 0.15 -0.04 1.89 2.14 3gasA1 ILE 6 HG12 0.39 0.02 -0.23 -0.04 1.49 1.64 3gasA1 ILE 6 HG13 0.27 -0.01 -0.04 -0.04 1.21 1.38 3gasA1 ILE 6 HG23 0.13 0.01 -0.08 -0.04 0.93 0.96 3gasA1 ILE 6 HD13 0.10 0.00 -0.05 -0.04 0.88 0.89 3gasA1 GLU 7 H 0.08 0.42 -0.18 -0.55 8.60 8.37 3gasA1 GLU 7 HA 0.03 0.01 0.35 -0.75 4.29 3.93 3gasA1 GLU 7 HB2 0.05 -0.01 0.12 -0.04 2.09 2.21 3gasA1 GLU 7 HB3 0.07 0.06 0.18 -0.04 1.99 2.26 3gasA1 GLU 7 HG2 0.05 0.00 -0.20 -0.04 2.34 2.14 3gasA1 GLU 7 HG3 0.02 -0.02 0.00 -0.04 2.34 2.29 3gasA1 HIS 8 H 0.14 0.44 -0.32 -0.55 8.41 8.13 3gasA1 HIS 8 HA 0.12 -0.01 0.27 -0.75 4.63 4.26 3gasA1 HIS 8 HB2 0.05 0.03 0.11 -0.04 3.26 3.41 3gasA1 HIS 8 HB3 -0.00 0.15 0.18 -0.04 3.20 3.48 3gasA1 HIS 8 HD2 0.12 0.02 0.02 -0.04 6.97 7.09 3gasA1 HIS 8 HE1 -0.14 -0.01 0.00 -0.04 7.75 7.56 3gasA1 ASN 10 HA 0.04 -0.11 0.32 -0.75 4.76 4.25 3gasA1 ASN 10 HB2 0.01 0.09 0.08 -0.04 2.88 3.02 3gasA1 ASN 10 HB3 0.01 -0.05 0.05 -0.04 2.79 2.75 3gasA1 ASN 10 HD21 0.09 0.02 0.05 -0.04 7.03 7.15 3gasA1 ASN 10 HD22 0.05 -0.03 -0.03 -0.04 7.74 7.69 3gasA1 ALA 11 H -0.16 0.45 -1.29 -0.55 8.40 6.84 3gasA1 ALA 11 HA -0.22 0.09 0.78 -0.75 4.34 4.23 3gasA1 ALA 11 HB3 -0.49 -0.01 0.10 -0.04 1.41 0.96 3gasA1 HIS 12 H -0.24 0.44 0.47 -0.55 8.41 8.53 3gasA1 HIS 12 HA -0.21 0.26 1.23 -0.75 4.63 5.15 3gasA1 HIS 12 HB2 -0.50 0.07 0.09 -0.04 3.26 2.88 3gasA1 HIS 12 HB3 -0.44 -0.06 0.11 -0.04 3.20 2.76 3gasA1 HIS 12 HD2 -1.09 0.05 0.09 -0.04 6.97 5.98 3gasA1 HIS 12 HE1 -0.08 -0.03 -0.03 -0.04 7.75 7.57 3gasA1 HIS 13 H -0.00 0.20 -0.04 -0.55 8.41 8.02 3gasA1 HIS 13 HA 0.03 0.18 0.93 -0.75 4.63 5.02 3gasA1 HIS 13 HB2 0.03 0.08 -0.04 -0.04 3.26 3.30 3gasA1 HIS 13 HB3 0.05 -0.05 0.14 -0.04 3.20 3.30 3gasA1 HIS 13 HD2 0.08 0.05 -0.12 -0.04 6.97 6.94 3gasA1 HIS 13 HE1 0.05 -0.00 -0.03 -0.04 7.75 7.72 3gasA1 VAL 14 H -0.00 0.20 -0.20 -0.55 8.24 7.69 3gasA1 VAL 14 HA 0.07 0.12 0.33 -0.75 4.13 3.89 3gasA1 VAL 14 HB 0.00 -0.06 0.07 -0.04 2.12 2.09 3gasA1 VAL 14 HG13 0.03 0.01 -0.12 -0.04 0.97 0.84 3gasA1 VAL 14 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 3gasA1 GLU 15 H 0.02 0.06 -0.14 -0.55 8.60 8.00 3gasA1 GLU 15 HA 0.03 0.11 0.39 -0.75 4.29 4.07 3gasA1 GLU 15 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 3gasA1 GLU 15 HB3 0.03 0.02 -0.03 -0.04 1.99 1.97 3gasA1 GLU 15 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 3gasA1 GLU 15 HG3 0.01 0.01 0.01 -0.04 2.34 2.33 3gasA1 ASP 16 H 0.10 0.01 -0.41 -0.55 8.40 7.56 3gasA1 ASP 16 HA 0.08 0.03 0.33 -0.75 4.63 4.33 3gasA1 ASP 16 HB2 0.22 0.10 0.11 -0.04 2.71 3.10 3gasA1 ASP 16 HB3 0.12 0.02 0.16 -0.04 2.70 2.96 3gasA1 LYS 18 HA -0.03 -0.10 0.32 -0.75 4.32 3.75 3gasA1 LYS 18 HB2 0.01 0.10 0.13 -0.04 1.87 2.08 3gasA1 LYS 18 HB3 -0.01 -0.03 -0.01 -0.04 1.79 1.70 3gasA1 LYS 18 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 3gasA1 LYS 18 HG3 0.02 0.10 0.08 -0.04 1.46 1.62 3gasA1 LYS 18 HD2 0.02 -0.05 -0.05 -0.04 1.69 1.57 3gasA1 LYS 18 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 3gasA1 LYS 18 HE2 0.02 0.05 0.00 -0.04 2.99 3.03 3gasA1 LYS 18 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 3gasA1 GLY 19 H 0.03 0.61 -1.08 -0.55 8.43 7.45 3gasA1 GLY 19 HA2 0.00 -0.00 0.46 -0.51 4.01 3.96 3gasA1 GLY 19 HA3 0.03 0.03 0.34 -0.51 4.01 3.90 3gasA1 LEU 20 H 0.06 0.69 0.33 -0.55 8.37 8.91 3gasA1 LEU 20 HA 0.19 0.04 0.56 -0.75 4.35 4.39 3gasA1 LEU 20 HB2 0.08 0.03 -0.03 -0.04 1.64 1.68 3gasA1 LEU 20 HB3 0.16 -0.06 -0.07 -0.04 1.64 1.62 3gasA1 LEU 20 HG 0.12 0.16 0.10 -0.04 1.64 1.98 3gasA1 LEU 20 HD13 0.08 -0.03 -0.12 -0.04 0.93 0.82 3gasA1 LEU 20 HD23 0.27 0.03 -0.02 -0.04 0.89 1.14 3gasA1 LEU 21 H -0.02 0.22 -0.26 -0.55 8.37 7.77 3gasA1 LEU 21 HA -0.08 -0.01 0.37 -0.75 4.35 3.88 3gasA1 LEU 21 HB2 -0.15 0.21 0.13 -0.04 1.64 1.79 3gasA1 LEU 21 HB3 -0.31 -0.03 -0.05 -0.04 1.64 1.21 3gasA1 LEU 21 HG -0.07 -0.02 -0.07 -0.04 1.64 1.44 3gasA1 LEU 21 HD13 -0.18 0.01 -0.08 -0.04 0.93 0.64 3gasA1 LEU 21 HD23 -0.28 -0.01 -0.12 -0.04 0.89 0.44 3gasA1 LYS 22 H -0.12 0.55 -0.14 -0.55 8.42 8.15 3gasA1 LYS 22 HA -0.46 0.01 0.36 -0.75 4.32 3.48 3gasA1 LYS 22 HB2 -0.18 0.07 0.13 -0.04 1.87 1.85 3gasA1 LYS 22 HB3 -0.09 0.07 0.22 -0.04 1.79 1.94 3gasA1 LYS 22 HG2 -0.04 0.02 -0.29 -0.04 1.46 1.12 3gasA1 LYS 22 HG3 -0.24 -0.05 -0.08 -0.04 1.46 1.05 3gasA1 LYS 22 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 3gasA1 LYS 22 HD3 0.11 -0.00 -0.04 -0.04 1.68 1.71 3gasA1 LYS 22 HE2 0.06 -0.06 -0.00 -0.04 2.99 2.95 3gasA1 LYS 22 HE3 0.27 -0.04 0.00 -0.04 2.99 3.18 3gasA1 LYS 23 H -0.10 0.64 -0.00 -0.55 8.42 8.40 3gasA1 LYS 23 HA -0.16 0.03 0.46 -0.75 4.32 3.89 3gasA1 LYS 23 HB2 -0.17 0.05 0.18 -0.04 1.87 1.90 3gasA1 LYS 23 HB3 -0.28 -0.02 0.25 -0.04 1.79 1.70 3gasA1 LYS 23 HG2 -1.32 -0.03 -0.20 -0.04 1.46 -0.14 3gasA1 LYS 23 HG3 -0.36 -0.06 0.07 -0.04 1.46 1.06 3gasA1 LYS 23 HD2 -0.19 0.02 0.05 -0.04 1.69 1.52 3gasA1 LYS 23 HD3 -0.37 -0.03 -0.00 -0.04 1.68 1.24 3gasA1 LYS 23 HE2 -0.48 -0.05 0.01 -0.04 2.99 2.44 3gasA1 LYS 23 HE3 -0.14 -0.05 0.09 -0.04 2.99 2.84 3gasA1 PHE 24 H 0.03 0.61 0.06 -0.55 8.34 8.48 3gasA1 PHE 24 HA -0.02 0.08 0.76 -0.75 4.62 4.69 3gasA1 PHE 24 HB2 -0.05 0.13 0.10 -0.04 3.15 3.28 3gasA1 PHE 24 HB3 -0.05 -0.04 0.05 -0.04 3.06 2.99 3gasA1 PHE 24 HD2 -0.01 0.01 0.06 -0.04 7.28 7.29 3gasA1 PHE 24 HE2 0.06 -0.04 -0.09 -0.04 7.38 7.27 3gasA1 PHE 24 HZ 0.07 0.09 -0.05 -0.04 7.32 7.39 3gasA1 GLY 25 H -0.02 0.37 -0.08 -0.55 8.43 8.17 3gasA1 GLY 25 HA2 0.00 0.18 0.91 -0.51 4.01 4.59 3gasA1 GLY 25 HA3 -0.04 -0.08 0.33 -0.51 4.01 3.70 3gasA1 GLN 26 H -0.12 0.27 -0.21 -0.55 8.47 7.87 3gasA1 GLN 26 HA -0.22 0.21 0.34 -0.75 4.36 3.94 3gasA1 GLN 26 HB2 -0.02 0.10 -0.05 -0.04 2.15 2.14 3gasA1 GLN 26 HB3 0.05 -0.08 0.24 -0.04 2.02 2.19 3gasA1 GLN 26 HG2 -0.03 -0.05 -0.11 -0.04 2.40 2.18 3gasA1 GLN 26 HG3 0.00 0.00 -0.03 -0.04 2.39 2.32 3gasA1 GLN 26 HE21 0.03 0.53 0.09 -0.04 6.97 7.58 3gasA1 GLN 26 HE22 -0.02 0.34 -0.23 -0.04 7.69 7.75 3gasA1 VAL 27 H -0.30 0.44 -0.27 -0.55 8.24 7.56 3gasA1 VAL 27 HA -0.14 0.08 0.65 -0.75 4.13 3.97 3gasA1 VAL 27 HB -0.37 -0.04 -0.10 -0.04 2.12 1.57 3gasA1 VAL 27 HG13 -0.50 -0.04 -0.22 -0.04 0.97 0.17 3gasA1 VAL 27 HG23 -0.24 0.03 -0.18 -0.04 0.95 0.52 3gasA1 HIS 28 H -0.05 0.13 0.06 -0.55 8.41 8.01 3gasA1 HIS 28 HA -0.21 0.27 0.93 -0.75 4.63 4.87 3gasA1 HIS 28 HB2 -0.34 -0.02 0.03 -0.04 3.26 2.90 3gasA1 HIS 28 HB3 -0.52 -0.00 0.01 -0.04 3.20 2.64 3gasA1 HIS 28 HD2 -0.05 0.11 -0.10 -0.04 6.97 6.88 3gasA1 HIS 28 HE1 -0.06 0.05 -0.10 -0.04 7.75 7.61 3gasA1 HIS 29 H 0.01 0.06 -0.03 -0.55 8.41 7.90 3gasA1 HIS 29 HA 0.04 0.32 0.99 -0.75 4.63 5.22 3gasA1 HIS 29 HB2 0.05 -0.03 0.12 -0.04 3.26 3.36 3gasA1 HIS 29 HB3 0.04 0.00 0.13 -0.04 3.20 3.33 3gasA1 HIS 29 HD2 0.03 0.02 -0.04 -0.04 6.97 6.95 3gasA1 HIS 29 HE1 0.00 0.03 -0.05 -0.04 7.75 7.69 3gasA1 ALA 30 H -0.04 0.22 -0.37 -0.55 8.40 7.66 3gasA1 ALA 30 HA 0.13 0.02 0.53 -0.75 4.34 4.26 3gasA1 ALA 30 HB3 -0.11 0.03 -0.06 -0.04 1.41 1.22 3gasA1 GLU 31 H 0.14 0.07 0.22 -0.55 8.60 8.49 3gasA1 GLU 31 HA 0.06 0.25 0.87 -0.75 4.29 4.71 3gasA1 GLU 31 HB2 0.06 -0.05 0.05 -0.04 2.09 2.11 3gasA1 GLU 31 HB3 0.05 -0.05 0.14 -0.04 1.99 2.09 3gasA1 GLU 31 HG2 0.06 0.10 -0.13 -0.04 2.34 2.33 3gasA1 GLU 31 HG3 0.07 0.07 -0.09 -0.04 2.34 2.35 3gasA1 ASN 32 H 0.05 0.15 0.14 -0.55 8.53 8.32 3gasA1 ASN 32 HA 0.04 0.06 0.31 -0.75 4.76 4.41 3gasA1 ASN 32 HB2 0.03 -0.08 -0.09 -0.04 2.88 2.69 3gasA1 ASN 32 HB3 0.04 0.09 -0.11 -0.04 2.79 2.77 3gasA1 ASN 32 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 3gasA1 ASN 32 HD22 0.00 0.47 -0.01 -0.04 7.74 8.16 3gasA1 VAL 33 H 0.06 0.00 -0.21 -0.55 8.24 7.54 3gasA1 VAL 33 HA 0.11 0.30 0.64 -0.75 4.13 4.42 3gasA1 VAL 33 HB 0.05 -0.06 0.08 -0.04 2.12 2.15 3gasA1 VAL 33 HG13 0.06 0.03 -0.14 -0.04 0.97 0.88 3gasA1 VAL 33 HG23 0.04 -0.03 -0.18 -0.04 0.95 0.75 3gasA1 ALA 34 H 0.08 0.64 0.35 -0.55 8.40 8.92 3gasA1 ALA 34 HA 0.10 0.10 0.72 -0.75 4.34 4.50 3gasA1 ALA 34 HB3 0.06 0.02 -0.11 -0.04 1.41 1.33 3gasA1 PHE 35 H 0.23 0.23 0.19 -0.55 8.34 8.43 3gasA1 PHE 35 HA 0.03 0.02 0.65 -0.75 4.62 4.57 3gasA1 PHE 35 HB2 0.05 0.05 0.13 -0.04 3.15 3.35 3gasA1 PHE 35 HB3 0.05 0.04 0.16 -0.04 3.06 3.27 3gasA1 PHE 35 HD2 0.04 0.00 -0.19 -0.04 7.28 7.09 3gasA1 PHE 35 HE2 0.02 -0.07 -0.19 -0.04 7.38 7.11 3gasA1 PHE 35 HZ 0.02 -0.05 -0.12 -0.04 7.32 7.12 3gasA1 LYS 36 H -0.54 0.51 0.50 -0.55 8.42 8.34 3gasA1 LYS 36 HA -0.06 0.21 0.99 -0.75 4.32 4.71 3gasA1 LYS 36 HB2 -0.11 -0.02 -0.07 -0.04 1.87 1.63 3gasA1 LYS 36 HB3 -0.21 0.01 -0.02 -0.04 1.79 1.53 3gasA1 LYS 36 HG2 -0.10 -0.05 -0.23 -0.04 1.46 1.05 3gasA1 LYS 36 HG3 -0.06 0.01 -0.01 -0.04 1.46 1.37 3gasA1 LYS 36 HD2 -0.07 0.04 -0.15 -0.04 1.69 1.47 3gasA1 LYS 36 HD3 -0.09 -0.05 -0.16 -0.04 1.68 1.34 3gasA1 LYS 36 HE2 -0.05 -0.04 -0.09 -0.04 2.99 2.77 3gasA1 LYS 36 HE3 -0.04 0.02 -0.07 -0.04 2.99 2.86 3gasA1 SER 37 H -0.67 0.36 0.37 -0.55 8.46 7.98 3gasA1 SER 37 HA -0.02 0.12 0.52 -0.75 4.49 4.36 3gasA1 SER 37 HB2 -0.05 -0.03 0.08 -0.04 3.95 3.92 3gasA1 SER 37 HB3 -0.07 0.17 -0.17 -0.04 3.93 3.82 3gasA1 VAL 38 H 0.05 0.31 0.22 -0.55 8.24 8.26 3gasA1 VAL 38 HA -0.08 0.25 0.96 -0.75 4.13 4.50 3gasA1 VAL 38 HB 0.46 0.02 -0.06 -0.04 2.12 2.50 3gasA1 VAL 38 HG13 0.24 -0.03 -0.03 -0.04 0.97 1.11 3gasA1 VAL 38 HG23 -0.02 0.03 -0.05 -0.04 0.95 0.87 3gasA1 ASP 39 H -0.21 0.68 0.37 -0.55 8.40 8.69 3gasA1 ASP 39 HA -0.22 0.19 0.77 -0.75 4.63 4.62 3gasA1 ASP 39 HB2 -0.05 -0.07 0.19 -0.04 2.71 2.74 3gasA1 ASP 39 HB3 -0.06 0.10 -0.07 -0.04 2.70 2.64 3gasA1 SER 40 H -0.01 0.17 0.16 -0.55 8.46 8.24 3gasA1 SER 40 HA 0.01 0.15 0.42 -0.75 4.49 4.32 3gasA1 SER 40 HB2 0.11 0.05 0.04 -0.04 3.95 4.10 3gasA1 SER 40 HB3 0.17 0.03 0.14 -0.04 3.93 4.22 3gasA1 GLN 41 H -0.05 -0.02 -0.36 -0.55 8.47 7.49 3gasA1 GLN 41 HA 0.06 0.28 1.06 -0.75 4.36 5.01 3gasA1 GLN 41 HB2 -0.06 -0.02 -0.01 -0.04 2.15 2.01 3gasA1 GLN 41 HB3 -0.06 0.04 0.06 -0.04 2.02 2.03 3gasA1 GLN 41 HG2 0.02 0.06 -0.10 -0.04 2.40 2.33 3gasA1 GLN 41 HG3 0.01 -0.10 -0.24 -0.04 2.39 2.02 3gasA1 GLN 41 HE21 0.00 0.02 -0.04 -0.04 6.97 6.91 3gasA1 GLN 41 HE22 0.02 -0.01 -0.07 -0.04 7.69 7.59 3gasA1 GLY 42 H -0.25 0.23 0.02 -0.55 8.43 7.89 3gasA1 GLY 42 HA2 -1.51 0.04 0.45 -0.51 4.01 2.48 3gasA1 GLY 42 HA3 -0.50 0.13 0.50 -0.51 4.01 3.63 3gasA1 ILE 43 H -0.50 0.74 0.37 -0.55 8.25 8.32 3gasA1 ILE 43 HA -0.25 0.21 1.17 -0.75 4.18 4.56 3gasA1 ILE 43 HB -0.13 0.05 0.17 -0.04 1.89 1.94 3gasA1 ILE 43 HG12 -0.26 0.08 0.09 -0.04 1.49 1.36 3gasA1 ILE 43 HG13 -0.18 -0.07 -0.18 -0.04 1.21 0.73 3gasA1 ILE 43 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.80 3gasA1 ILE 43 HD13 0.09 0.01 -0.08 -0.04 0.88 0.85 3gasA1 VAL 44 H -0.46 0.58 0.36 -0.55 8.24 8.18 3gasA1 VAL 44 HA -0.18 0.29 1.04 -0.75 4.13 4.52 3gasA1 VAL 44 HB -0.24 -0.12 0.09 -0.04 2.12 1.81 3gasA1 VAL 44 HG13 -0.12 0.01 -0.26 -0.04 0.97 0.57 3gasA1 VAL 44 HG23 -0.15 -0.01 -0.27 -0.04 0.95 0.48 3gasA1 ILE 45 H -0.10 0.68 0.32 -0.55 8.25 8.60 3gasA1 ILE 45 HA -0.13 0.09 1.05 -0.75 4.18 4.43 3gasA1 ILE 45 HB 0.00 -0.03 0.10 -0.04 1.89 1.92 3gasA1 ILE 45 HG12 0.06 0.02 -0.10 -0.04 1.49 1.43 3gasA1 ILE 45 HG13 -0.07 -0.11 -0.23 -0.04 1.21 0.76 3gasA1 ILE 45 HG23 0.06 0.04 -0.16 -0.04 0.93 0.83 3gasA1 ILE 45 HD13 0.04 0.01 -0.16 -0.04 0.88 0.73 3gasA1 GLY 46 H -0.01 0.71 0.37 -0.55 8.43 8.96 3gasA1 GLY 46 HA2 0.01 0.22 1.03 -0.51 4.01 4.75 3gasA1 GLY 46 HA3 -0.01 0.01 0.35 -0.51 4.01 3.85 3gasA1 TYR 47 H -0.16 0.65 0.29 -0.55 8.29 8.52 3gasA1 TYR 47 HA -0.00 0.39 0.46 -0.75 4.56 4.66 3gasA1 TYR 47 HB2 0.00 -0.05 0.01 -0.04 3.06 2.98 3gasA1 TYR 47 HB3 -0.01 0.07 -0.30 -0.04 2.98 2.71 3gasA1 TYR 47 HD2 -0.01 -0.00 -0.30 -0.04 7.15 6.79 3gasA1 TYR 47 HE2 -0.02 0.01 -0.31 -0.04 6.85 6.50 3gasA1 ASN 48 H 0.15 0.76 0.18 -0.55 8.53 9.08 3gasA1 ASN 48 HA 0.05 -0.03 0.27 -0.75 4.76 4.29 3gasA1 ASN 48 HB2 -0.21 0.13 -0.02 -0.04 2.88 2.74 3gasA1 ASN 48 HB3 -0.03 -0.20 0.27 -0.04 2.79 2.79 3gasA1 ASN 48 HD21 0.24 0.04 -0.05 -0.04 7.03 7.22 3gasA1 ASN 48 HD22 0.08 0.01 -0.03 -0.04 7.74 7.75 3gasA1 ASN 49 H -0.05 0.07 0.18 -0.55 8.53 8.18 3gasA1 ASN 49 HA -0.03 0.16 0.52 -0.75 4.76 4.66 3gasA1 ASN 49 HB2 -0.04 -0.03 0.09 -0.04 2.88 2.86 3gasA1 ASN 49 HB3 -0.03 0.03 0.02 -0.04 2.79 2.77 3gasA1 ASN 49 HD21 -0.01 0.00 0.02 -0.04 7.03 7.00 3gasA1 ASN 49 HD22 -0.02 0.01 0.02 -0.04 7.74 7.72 3gasA1 ASN 50 H -0.13 -0.01 0.03 -0.55 8.53 7.87 3gasA1 ASN 50 HA -0.09 0.21 0.68 -0.75 4.76 4.80 3gasA1 ASN 50 HB2 -0.07 -0.08 -0.06 -0.04 2.88 2.63 3gasA1 ASN 50 HB3 -0.07 -0.01 0.19 -0.04 2.79 2.86 3gasA1 ASN 50 HD21 -0.03 -0.04 0.03 -0.04 7.03 6.95 3gasA1 ASN 50 HD22 -0.05 -0.01 0.10 -0.04 7.74 7.73 3gasA1 GLN 51 H -0.30 0.45 0.15 -0.55 8.47 8.22 3gasA1 GLN 51 HA -0.22 0.19 0.99 -0.75 4.36 4.57 3gasA1 GLN 51 HB2 -1.09 0.08 0.03 -0.04 2.15 1.13 3gasA1 GLN 51 HB3 -0.77 0.06 0.02 -0.04 2.02 1.29 3gasA1 GLN 51 HG2 -0.17 0.06 0.01 -0.04 2.40 2.26 3gasA1 GLN 51 HG3 -0.21 -0.13 -0.19 -0.04 2.39 1.82 3gasA1 GLN 51 HE21 0.07 -0.00 -0.03 -0.04 6.97 6.97 3gasA1 GLN 51 HE22 0.00 0.05 -0.01 -0.04 7.69 7.69 3gasA1 THR 52 H -0.13 0.27 0.24 -0.55 8.28 8.11 3gasA1 THR 52 HA 0.02 0.32 0.94 -0.75 4.39 4.92 3gasA1 THR 52 HB -0.05 -0.01 -0.06 -0.04 4.32 4.16 3gasA1 THR 52 HG23 -0.08 -0.00 -0.30 -0.04 1.22 0.79 3gasA1 LEU 53 H 0.07 0.58 0.29 -0.55 8.37 8.77 3gasA1 LEU 53 HA 0.04 0.15 0.80 -0.75 4.35 4.58 3gasA1 LEU 53 HB2 0.07 0.04 -0.05 -0.04 1.64 1.66 3gasA1 LEU 53 HB3 0.02 -0.05 0.07 -0.04 1.64 1.64 3gasA1 LEU 53 HG -0.03 -0.01 -0.46 -0.04 1.64 1.09 3gasA1 LEU 53 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 3gasA1 LEU 53 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 3gasA1 ARG 54 H -0.05 0.20 0.12 -0.55 8.46 8.18 3gasA1 ARG 54 HA -0.14 0.27 1.05 -0.75 4.34 4.77 3gasA1 ARG 54 HB2 -0.10 -0.04 -0.01 -0.04 1.90 1.70 3gasA1 ARG 54 HB3 -0.10 -0.01 0.09 -0.04 1.80 1.74 3gasA1 ARG 54 HG2 -0.17 -0.03 -0.36 -0.04 1.67 1.07 3gasA1 ARG 54 HG3 -0.18 0.10 -0.12 -0.04 1.67 1.43 3gasA1 ARG 54 HD2 -0.11 -0.02 -0.13 -0.04 3.22 2.93 3gasA1 ARG 54 HD3 -0.11 0.00 -0.11 -0.04 3.22 2.96 3gasA1 ILE 55 H -0.22 0.61 0.27 -0.55 8.25 8.35 3gasA1 ILE 55 HA -0.25 0.19 0.89 -0.75 4.18 4.26 3gasA1 ILE 55 HB -0.27 -0.09 0.07 -0.04 1.89 1.57 3gasA1 ILE 55 HG12 -0.18 0.08 -0.15 -0.04 1.49 1.21 3gasA1 ILE 55 HG13 -0.13 -0.07 -0.55 -0.04 1.21 0.42 3gasA1 ILE 55 HG23 -0.62 0.05 -0.09 -0.04 0.93 0.22 3gasA1 ILE 55 HD13 -0.07 0.00 -0.16 -0.04 0.88 0.61 3gasA1 GLU 56 H -0.26 0.15 0.10 -0.55 8.60 8.04 3gasA1 GLU 56 HA -0.36 0.06 0.86 -0.75 4.29 4.10 3gasA1 GLU 56 HB2 -0.17 -0.05 0.09 -0.04 2.09 1.92 3gasA1 GLU 56 HB3 -0.11 0.20 0.13 -0.04 1.99 2.16 3gasA1 GLU 56 HG2 -0.17 -0.03 -0.09 -0.04 2.34 2.01 3gasA1 GLU 56 HG3 -0.17 -0.05 -0.05 -0.04 2.34 2.04 3gasA1 PHE 57 H -0.28 0.46 0.22 -0.55 8.34 8.19 3gasA1 PHE 57 HA -0.08 0.07 0.54 -0.75 4.62 4.39 3gasA1 PHE 57 HB2 -0.20 0.16 0.06 -0.04 3.15 3.13 3gasA1 PHE 57 HB3 -0.29 -0.06 0.12 -0.04 3.06 2.79 3gasA1 PHE 57 HD2 -0.14 0.05 -0.14 -0.04 7.28 7.01 3gasA1 PHE 57 HE2 -0.15 0.12 -0.14 -0.04 7.38 7.16 3gasA1 PHE 57 HZ -0.06 -0.02 -0.15 -0.04 7.32 7.05 3gasA1 ASN 58 H 0.17 0.13 0.13 -0.55 8.53 8.41 3gasA1 ASN 58 HA 0.33 0.14 0.53 -0.75 4.76 5.01 3gasA1 ASN 58 HB2 -0.08 -0.02 0.14 -0.04 2.88 2.88 3gasA1 ASN 58 HB3 -0.02 -0.02 0.08 -0.04 2.79 2.79 3gasA1 ASN 58 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 3gasA1 ASN 58 HD22 -0.11 -0.05 0.07 -0.04 7.74 7.61 3gasA1 HIS 59 H -0.01 0.18 -0.45 -0.55 8.41 7.59 3gasA1 HIS 59 HA 0.06 0.12 0.45 -0.75 4.63 4.51 3gasA1 HIS 59 HB2 0.02 0.03 0.12 -0.04 3.26 3.39 3gasA1 HIS 59 HB3 0.02 0.14 -0.12 -0.04 3.20 3.20 3gasA1 HIS 59 HD2 -0.01 0.32 -0.29 -0.04 6.97 6.94 3gasA1 HIS 59 HE1 -0.11 -0.02 -0.06 -0.04 7.75 7.52 3gasA1 GLU 60 H 0.13 0.15 0.12 -0.55 8.60 8.45 3gasA1 GLU 60 HA 0.04 0.26 0.63 -0.75 4.29 4.46 3gasA1 GLU 60 HB2 0.06 -0.01 0.06 -0.04 2.09 2.16 3gasA1 GLU 60 HB3 0.08 -0.02 0.10 -0.04 1.99 2.11 3gasA1 GLU 60 HG2 0.07 -0.05 -0.29 -0.04 2.34 2.04 3gasA1 GLU 60 HG3 0.07 0.09 -0.12 -0.04 2.34 2.34 3gasA1 VAL 61 H 0.03 0.73 0.32 -0.55 8.24 8.77 3gasA1 VAL 61 HA 0.07 0.06 0.68 -0.75 4.13 4.19 3gasA1 VAL 61 HB 0.09 -0.02 0.15 -0.04 2.12 2.31 3gasA1 VAL 61 HG13 0.11 -0.01 -0.19 -0.04 0.97 0.83 3gasA1 VAL 61 HG23 -0.55 0.05 -0.02 -0.04 0.95 0.38 3gasA1 LYS 62 H 0.09 0.25 0.07 -0.55 8.42 8.28 3gasA1 LYS 62 HA 0.08 0.09 0.41 -0.75 4.32 4.15 3gasA1 LYS 62 HB2 0.04 -0.02 0.06 -0.04 1.87 1.91 3gasA1 LYS 62 HB3 0.04 0.00 0.04 -0.04 1.79 1.83 3gasA1 LYS 62 HG2 0.08 0.13 -0.02 -0.04 1.46 1.61 3gasA1 LYS 62 HG3 0.05 0.03 0.03 -0.04 1.46 1.52 3gasA1 LYS 62 HD2 0.04 -0.01 0.00 -0.04 1.69 1.68 3gasA1 LYS 62 HD3 0.06 -0.03 -0.09 -0.04 1.68 1.57 3gasA1 LYS 62 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 3gasA1 LYS 62 HE3 0.06 -0.00 -0.03 -0.04 2.99 2.97 3gasA1 ASP 63 H 0.04 0.09 -0.13 -0.55 8.40 7.85 3gasA1 ASP 63 HA -0.05 0.31 0.98 -0.75 4.63 5.12 3gasA1 ASP 63 HB2 -0.02 0.08 -0.01 -0.04 2.71 2.72 3gasA1 ASP 63 HB3 -0.03 -0.04 0.12 -0.04 2.70 2.70 3gasA1 PRO 64 HA -1.83 0.07 0.38 -0.51 4.44 2.56 3gasA1 PRO 64 HB2 -0.28 0.03 0.05 -0.04 2.28 2.04 3gasA1 PRO 64 HB3 -0.58 0.05 0.11 -0.04 2.02 1.56 3gasA1 PRO 64 HG2 -0.14 0.07 0.09 -0.04 2.03 2.01 3gasA1 PRO 64 HG3 -0.28 0.06 0.04 -0.04 2.03 1.81 3gasA1 PRO 64 HD2 -0.13 0.09 0.24 -0.04 3.68 3.84 3gasA1 PRO 64 HD3 -0.09 0.39 0.18 -0.04 3.65 4.08 3gasA1 LYS 65 H -0.17 0.10 -0.48 -0.55 8.42 7.32 3gasA1 LYS 65 HA -0.11 0.09 0.39 -0.75 4.32 3.93 3gasA1 LYS 65 HB2 -0.07 0.00 -0.03 -0.04 1.87 1.74 3gasA1 LYS 65 HB3 -0.06 0.04 0.05 -0.04 1.79 1.78 3gasA1 LYS 65 HG2 -0.06 0.03 0.03 -0.04 1.46 1.42 3gasA1 LYS 65 HG3 -0.09 -0.05 0.02 -0.04 1.46 1.30 3gasA1 LYS 65 HD2 -0.05 -0.01 -0.00 -0.04 1.69 1.60 3gasA1 LYS 65 HD3 -0.04 0.02 0.00 -0.04 1.68 1.63 3gasA1 LYS 65 HE2 -0.04 0.01 0.01 -0.04 2.99 2.93 3gasA1 LYS 65 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 3gasA1 ASP 66 H -0.10 0.63 -0.36 -0.55 8.40 8.02 3gasA1 ASP 66 HA -0.02 0.16 0.82 -0.75 4.63 4.83 3gasA1 ASP 66 HB2 0.02 0.10 0.04 -0.04 2.71 2.84 3gasA1 ASP 66 HB3 -0.01 -0.03 0.12 -0.04 2.70 2.74 3gasA1 TYR 67 H 0.02 0.47 -0.22 -0.55 8.29 8.00 3gasA1 TYR 67 HA -0.05 0.08 0.32 -0.75 4.56 4.16 3gasA1 TYR 67 HB2 0.02 0.08 0.12 -0.04 3.06 3.24 3gasA1 TYR 67 HB3 0.08 -0.00 -0.08 -0.04 2.98 2.94 3gasA1 TYR 67 HD2 0.03 -0.03 -0.11 -0.04 7.15 7.00 3gasA1 TYR 67 HE2 0.04 0.14 -0.12 -0.04 6.85 6.87 3gasA1 LYS 68 H 0.06 0.20 -0.16 -0.55 8.42 7.97 3gasA1 LYS 68 HA -0.02 0.09 0.38 -0.75 4.32 4.03 3gasA1 LYS 68 HB2 -0.04 0.01 0.07 -0.04 1.87 1.87 3gasA1 LYS 68 HB3 -0.06 0.02 0.06 -0.04 1.79 1.77 3gasA1 LYS 68 HG2 -0.16 0.00 -0.21 -0.04 1.46 1.04 3gasA1 LYS 68 HG3 -0.18 0.02 0.02 -0.04 1.46 1.28 3gasA1 LYS 68 HD2 -0.17 -0.02 -0.04 -0.04 1.69 1.43 3gasA1 LYS 68 HD3 -0.16 0.01 -0.03 -0.04 1.68 1.47 3gasA1 LYS 68 HE2 -0.53 -0.00 -0.04 -0.04 2.99 2.37 3gasA1 LYS 68 HE3 -1.08 0.02 -0.01 -0.04 2.99 1.88 3gasA1 ASN 69 H -0.03 0.16 -0.23 -0.55 8.53 7.88 3gasA1 ASN 69 HA -0.05 0.07 0.43 -0.75 4.76 4.46 3gasA1 ASN 69 HB2 -0.04 0.06 0.11 -0.04 2.88 2.98 3gasA1 ASN 69 HB3 -0.04 0.03 -0.02 -0.04 2.79 2.72 3gasA1 ASN 69 HD21 -0.03 0.02 0.01 -0.04 7.03 6.98 3gasA1 ASN 69 HD22 -0.03 0.01 0.02 -0.04 7.74 7.70 3gasA1 ALA 70 H -0.08 0.56 -0.13 -0.55 8.40 8.20 3gasA1 ALA 70 HA -0.18 0.02 0.40 -0.75 4.34 3.82 3gasA1 ALA 70 HB3 -0.68 0.03 0.07 -0.04 1.41 0.78 3gasA1 THR 71 H 0.00 0.52 -0.26 -0.55 8.28 7.99 3gasA1 THR 71 HA 0.28 0.03 0.45 -0.75 4.39 4.40 3gasA1 THR 71 HB -0.03 0.11 0.15 -0.04 4.32 4.51 3gasA1 THR 71 HG23 -0.12 -0.01 -0.11 -0.04 1.22 0.93 3gasA1 ILE 72 H -0.06 0.61 -0.04 -0.55 8.25 8.20 3gasA1 ILE 72 HA -0.31 0.01 0.44 -0.75 4.18 3.58 3gasA1 ILE 72 HB -0.05 0.05 0.19 -0.04 1.89 2.04 3gasA1 ILE 72 HG12 -0.08 -0.03 0.02 -0.04 1.49 1.36 3gasA1 ILE 72 HG13 -0.08 0.19 0.09 -0.04 1.21 1.37 3gasA1 ILE 72 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 3gasA1 ILE 72 HD13 -0.00 -0.03 -0.05 -0.04 0.88 0.77 3gasA1 GLU 73 H -0.03 0.68 -0.18 -0.55 8.60 8.51 3gasA1 GLU 73 HA -0.00 -0.01 0.36 -0.75 4.29 3.88 3gasA1 GLU 73 HB2 -0.02 -0.03 0.07 -0.04 2.09 2.07 3gasA1 GLU 73 HB3 -0.03 0.11 0.17 -0.04 1.99 2.20 3gasA1 GLU 73 HG2 0.03 0.02 -0.29 -0.04 2.34 2.06 3gasA1 GLU 73 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 3gasA1 LEU 74 H 0.06 0.49 -0.20 -0.55 8.37 8.16 3gasA1 LEU 74 HA 0.08 0.02 0.43 -0.75 4.35 4.13 3gasA1 LEU 74 HB2 0.22 0.01 0.12 -0.04 1.64 1.94 3gasA1 LEU 74 HB3 0.15 0.11 0.17 -0.04 1.64 2.03 3gasA1 LEU 74 HG 0.03 -0.00 -0.19 -0.04 1.64 1.44 3gasA1 LEU 74 HD13 -0.06 -0.01 0.01 -0.04 0.93 0.82 3gasA1 LEU 74 HD23 -0.07 -0.02 -0.09 -0.04 0.89 0.67 3gasA1 CYS 75 H -0.02 0.58 -0.11 -0.55 8.50 8.40 3gasA1 CYS 75 HA 0.05 0.02 0.43 -0.75 4.58 4.33 3gasA1 CYS 75 HB2 -0.32 0.10 0.21 -0.04 2.97 2.92 3gasA1 CYS 75 HB3 -0.04 -0.09 0.04 -0.04 2.97 2.83 3gasA1 GLN 76 H -0.01 0.74 -0.08 -0.55 8.47 8.57 3gasA1 GLN 76 HA 0.07 -0.02 0.44 -0.75 4.36 4.10 3gasA1 GLN 76 HB2 0.02 0.12 0.10 -0.04 2.15 2.35 3gasA1 GLN 76 HB3 0.04 -0.10 0.08 -0.04 2.02 2.00 3gasA1 GLN 76 HG2 0.12 -0.06 0.03 -0.04 2.40 2.45 3gasA1 GLN 76 HG3 0.05 0.14 0.08 -0.04 2.39 2.61 3gasA1 GLN 76 HE21 0.07 -0.03 -0.02 -0.04 6.97 6.95 3gasA1 GLN 76 HE22 0.14 -0.00 -0.01 -0.04 7.69 7.79 3gasA1 SER 77 H 0.04 0.44 -0.52 -0.55 8.46 7.87 3gasA1 SER 77 HA 0.01 -0.05 0.37 -0.75 4.49 4.07 3gasA1 SER 77 HB2 0.05 -0.08 0.05 -0.04 3.95 3.93 3gasA1 SER 77 HB3 0.05 0.12 0.13 -0.04 3.93 4.19 3gasA1 VAL 78 H 0.04 0.40 -0.26 -0.55 8.24 7.88 3gasA1 VAL 78 HA -0.07 0.07 0.33 -0.75 4.13 3.71 3gasA1 VAL 78 HB 0.04 0.00 0.15 -0.04 2.12 2.27 3gasA1 VAL 78 HG13 0.01 -0.01 -0.10 -0.04 0.97 0.83 3gasA1 VAL 78 HG23 0.08 0.04 0.02 -0.04 0.95 1.05 3gasA1 GLU 79 H 0.00 0.19 -0.11 -0.55 8.60 8.14 3gasA1 GLU 79 HA 0.02 0.12 0.61 -0.75 4.29 4.29 3gasA1 GLU 79 HB2 0.04 0.06 0.09 -0.04 2.09 2.24 3gasA1 GLU 79 HB3 0.07 -0.04 0.01 -0.04 1.99 2.00 3gasA1 GLU 79 HG2 0.06 0.01 0.01 -0.04 2.34 2.38 3gasA1 GLU 79 HG3 0.06 -0.01 0.01 -0.04 2.34 2.36 3gasA1 LYS 80 H -0.03 0.54 -0.04 -0.55 8.42 8.33 3gasA1 LYS 80 HA -0.01 -0.03 0.42 -0.75 4.32 3.94 3gasA1 LYS 80 HB2 -0.02 0.08 0.06 -0.04 1.87 1.96 3gasA1 LYS 80 HB3 -0.01 -0.05 0.00 -0.04 1.79 1.70 3gasA1 LYS 80 HG2 0.01 -0.08 0.02 -0.04 1.46 1.37 3gasA1 LYS 80 HG3 0.01 0.19 0.06 -0.04 1.46 1.68 3gasA1 LYS 80 HD2 0.01 0.03 -0.12 -0.04 1.69 1.57 3gasA1 LYS 80 HD3 0.00 -0.03 -0.04 -0.04 1.68 1.58 3gasA1 LYS 80 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 3gasA1 LYS 80 HE3 0.02 0.00 -0.02 -0.04 2.99 2.95 3gasA1 THR 81 H -0.19 0.53 -0.44 -0.55 8.28 7.63 3gasA1 THR 81 HA -0.07 -0.02 0.35 -0.75 4.39 3.89 3gasA1 THR 81 HB -0.62 0.22 0.10 -0.04 4.32 3.98 3gasA1 THR 81 HG23 -0.90 -0.04 -0.03 -0.04 1.22 0.21 3gasA1 HIS 82 H -0.30 0.46 -0.40 -0.55 8.41 7.63 3gasA1 HIS 82 HA -0.06 0.06 0.41 -0.75 4.63 4.28 3gasA1 HIS 82 HB2 -0.02 0.11 0.08 -0.04 3.26 3.39 3gasA1 HIS 82 HB3 -0.00 -0.10 0.14 -0.04 3.20 3.20 3gasA1 HIS 82 HD2 -0.02 -0.06 0.11 -0.04 6.97 6.96 3gasA1 HIS 82 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 3gasA1 ASP 83 H 0.02 0.53 -0.38 -0.55 8.40 8.02 3gasA1 ASP 83 HA 0.04 0.00 0.50 -0.75 4.63 4.41 3gasA1 ASP 83 HB2 0.02 0.06 0.13 -0.04 2.71 2.88 3gasA1 ASP 83 HB3 -0.00 0.18 0.23 -0.04 2.70 3.07 3gasA1 LEU 84 H 0.04 0.37 0.34 -0.55 8.37 8.57 3gasA1 LEU 84 HA -0.05 0.10 0.35 -0.75 4.35 4.00 3gasA1 LEU 84 HB2 0.03 -0.02 0.13 -0.04 1.64 1.74 3gasA1 LEU 84 HB3 0.02 0.01 0.04 -0.04 1.64 1.68 3gasA1 LEU 84 HG 0.11 0.28 0.14 -0.04 1.64 2.12 3gasA1 LEU 84 HD13 0.09 0.03 0.10 -0.04 0.93 1.12 3gasA1 LEU 84 HD23 0.19 -0.03 -0.17 -0.04 0.89 0.85 3gasA1 LYS 85 H -0.00 0.11 -0.08 -0.55 8.42 7.90 3gasA1 LYS 85 HA -0.02 0.13 0.47 -0.75 4.32 4.14 3gasA1 LYS 85 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.87 3gasA1 LYS 85 HB3 -0.01 0.05 -0.02 -0.04 1.79 1.77 3gasA1 LYS 85 HG2 0.00 -0.03 0.05 -0.04 1.46 1.44 3gasA1 LYS 85 HG3 0.00 0.03 0.03 -0.04 1.46 1.48 3gasA1 LYS 85 HD2 -0.00 0.01 0.02 -0.04 1.69 1.68 3gasA1 LYS 85 HD3 -0.01 0.01 0.03 -0.04 1.68 1.68 3gasA1 LYS 85 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 3gasA1 LYS 85 HE3 0.00 -0.00 0.01 -0.04 2.99 2.97 3gasA1 GLY 86 H -0.02 0.09 -0.30 -0.55 8.43 7.65 3gasA1 GLY 86 HA2 -0.02 0.06 0.44 -0.51 4.01 3.97 3gasA1 GLY 86 HA3 -0.02 0.11 0.26 -0.51 4.01 3.84 3gasA1 VAL 87 H -0.10 0.42 -0.17 -0.55 8.24 7.84 3gasA1 VAL 87 HA -0.11 0.03 0.33 -0.75 4.13 3.64 3gasA1 VAL 87 HB -0.28 0.05 0.06 -0.04 2.12 1.91 3gasA1 VAL 87 HG13 -0.44 -0.01 -0.18 -0.04 0.97 0.29 3gasA1 VAL 87 HG23 -0.51 0.09 -0.07 -0.04 0.95 0.42 3gasA1 GLU 88 H -0.09 0.61 -0.20 -0.55 8.60 8.36 3gasA1 GLU 88 HA -0.11 0.02 0.35 -0.75 4.29 3.80 3gasA1 GLU 88 HB2 -0.04 0.06 0.11 -0.04 2.09 2.17 3gasA1 GLU 88 HB3 -0.04 0.13 0.16 -0.04 1.99 2.20 3gasA1 GLU 88 HG2 -0.03 -0.02 -0.19 -0.04 2.34 2.06 3gasA1 GLU 88 HG3 -0.03 0.00 -0.00 -0.04 2.34 2.27 3gasA1 GLU 89 H -0.05 0.43 -0.29 -0.55 8.60 8.14 3gasA1 GLU 89 HA -0.03 0.00 0.43 -0.75 4.29 3.94 3gasA1 GLU 89 HB2 -0.03 0.16 0.19 -0.04 2.09 2.37 3gasA1 GLU 89 HB3 -0.02 -0.05 -0.02 -0.04 1.99 1.86 3gasA1 GLU 89 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 3gasA1 GLU 89 HG3 -0.02 0.06 0.05 -0.04 2.34 2.39 3gasA1 GLU 90 H -0.07 0.56 -0.11 -0.55 8.60 8.44 3gasA1 GLU 90 HA -0.00 0.00 0.37 -0.75 4.29 3.91 3gasA1 GLU 90 HB2 -0.03 0.10 0.14 -0.04 2.09 2.26 3gasA1 GLU 90 HB3 0.07 -0.04 -0.07 -0.04 1.99 1.92 3gasA1 GLU 90 HG2 0.03 -0.04 -0.00 -0.04 2.34 2.28 3gasA1 GLU 90 HG3 -0.00 0.12 -0.00 -0.04 2.34 2.42 3gasA1 VAL 91 H -0.26 0.67 -0.20 -0.55 8.24 7.91 3gasA1 VAL 91 HA -0.59 0.01 0.39 -0.75 4.13 3.19 3gasA1 VAL 91 HB -0.25 0.13 0.11 -0.04 2.12 2.07 3gasA1 VAL 91 HG13 -0.20 -0.01 -0.17 -0.04 0.97 0.55 3gasA1 VAL 91 HG23 -0.95 0.01 -0.06 -0.04 0.95 -0.10 3gasA1 LYS 92 H -0.09 0.47 -0.16 -0.55 8.42 8.09 3gasA1 LYS 92 HA -0.01 0.04 0.37 -0.75 4.32 3.97 3gasA1 LYS 92 HB2 -0.01 0.01 0.10 -0.04 1.87 1.93 3gasA1 LYS 92 HB3 -0.02 0.10 0.17 -0.04 1.79 2.00 3gasA1 LYS 92 HG2 0.02 0.00 -0.23 -0.04 1.46 1.21 3gasA1 LYS 92 HG3 0.03 -0.01 -0.01 -0.04 1.46 1.43 3gasA1 LYS 92 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.62 3gasA1 LYS 92 HD3 -0.00 -0.00 -0.02 -0.04 1.68 1.61 3gasA1 LYS 92 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 3gasA1 LYS 92 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 3gasA1 ALA 93 H -0.01 0.55 -0.15 -0.55 8.40 8.25 3gasA1 ALA 93 HA 0.02 0.01 0.38 -0.75 4.34 4.00 3gasA1 ALA 93 HB3 0.03 -0.00 0.05 -0.04 1.41 1.44 3gasA1 PHE 94 H 0.12 0.57 -0.27 -0.55 8.34 8.20 3gasA1 PHE 94 HA 0.02 -0.02 0.40 -0.75 4.62 4.27 3gasA1 PHE 94 HB2 0.00 0.11 0.09 -0.04 3.15 3.32 3gasA1 PHE 94 HB3 -0.14 0.10 0.11 -0.04 3.06 3.09 3gasA1 PHE 94 HD2 0.07 0.01 -0.08 -0.04 7.28 7.25 3gasA1 PHE 94 HE2 0.23 0.05 -0.10 -0.04 7.38 7.53 3gasA1 PHE 94 HZ 0.28 0.06 -0.29 -0.04 7.32 7.33 3gasA1 LYS 95 H -0.05 0.50 -0.14 -0.55 8.42 8.18 3gasA1 LYS 95 HA -0.31 0.01 0.36 -0.75 4.32 3.63 3gasA1 LYS 95 HB2 -0.11 0.10 0.11 -0.04 1.87 1.93 3gasA1 LYS 95 HB3 -0.44 -0.03 -0.01 -0.04 1.79 1.27 3gasA1 LYS 95 HG2 -2.26 -0.02 -0.01 -0.04 1.46 -0.88 3gasA1 LYS 95 HG3 -0.50 0.09 0.04 -0.04 1.46 1.06 3gasA1 LYS 95 HD2 -0.42 -0.02 -0.05 -0.04 1.69 1.16 3gasA1 LYS 95 HD3 -0.32 -0.04 -0.07 -0.04 1.68 1.20 3gasA1 LYS 95 HE2 -0.10 0.11 -0.19 -0.04 2.99 2.77 3gasA1 LYS 95 HE3 0.04 0.02 -0.03 -0.04 2.99 2.97 3gasA1 GLU 96 H 0.04 0.36 -0.29 -0.55 8.60 8.16 3gasA1 GLU 96 HA 0.17 0.08 0.45 -0.75 4.29 4.23 3gasA1 GLU 96 HB2 0.03 0.07 0.07 -0.04 2.09 2.21 3gasA1 GLU 96 HB3 0.04 -0.07 0.09 -0.04 1.99 2.01 3gasA1 GLU 96 HG2 0.11 -0.04 -0.01 -0.04 2.34 2.36 3gasA1 GLU 96 HG3 0.09 0.32 0.09 -0.04 2.34 2.80 3gasA1 GLY 97 H -0.09 0.40 -0.56 -0.55 8.43 7.64 3gasA1 GLY 97 HA2 -0.14 0.04 0.53 -0.51 4.01 3.93 3gasA1 GLY 97 HA3 -0.34 -0.03 0.31 -0.51 4.01 3.44 3gasA1 PHE 98 H 0.12 0.43 -0.35 -0.55 8.34 7.99 3gasA1 PHE 98 HA 0.02 0.11 1.03 -0.75 4.62 5.04 3gasA1 PHE 98 HB2 0.18 0.11 0.10 -0.04 3.15 3.51 3gasA1 PHE 98 HB3 0.07 -0.05 0.19 -0.04 3.06 3.24 3gasA1 PHE 98 HD2 -0.08 0.02 0.04 -0.04 7.28 7.22 3gasA1 PHE 98 HE2 -0.99 -0.03 -0.11 -0.04 7.38 6.22 3gasA1 PHE 98 HZ -0.31 -0.11 -0.37 -0.04 7.32 6.49 3gasA1 ASP 99 H 0.24 0.09 0.19 -0.55 8.40 8.37 3gasA1 ASP 99 HA 0.27 0.35 0.91 -0.75 4.63 5.41 3gasA1 ASP 99 HB2 0.13 -0.06 0.11 -0.04 2.71 2.84 3gasA1 ASP 99 HB3 0.23 -0.03 0.25 -0.04 2.70 3.12 3gasA1 SER 100 H 0.25 0.29 0.15 -0.55 8.46 8.60 3gasA1 SER 100 HA 0.16 0.10 0.68 -0.75 4.49 4.68 3gasA1 SER 100 HB2 0.47 0.03 -0.01 -0.04 3.95 4.40 3gasA1 SER 100 HB3 0.33 0.06 -0.08 -0.04 3.93 4.19 3gasA1 VAL 101 H 0.08 0.64 0.34 -0.55 8.24 8.76 3gasA1 VAL 101 HA -0.27 0.14 0.88 -0.75 4.13 4.12 3gasA1 VAL 101 HB -0.41 0.09 0.15 -0.04 2.12 1.92 3gasA1 VAL 101 HG13 -0.91 -0.00 -0.16 -0.04 0.97 -0.14 3gasA1 VAL 101 HG23 -0.13 -0.02 -0.15 -0.04 0.95 0.61 3gasA1 CYS 102 H -0.16 0.19 0.27 -0.55 8.50 8.25 3gasA1 CYS 102 HA 0.09 0.16 0.93 -0.75 4.58 5.01 3gasA1 CYS 102 HB2 -0.04 0.02 0.10 -0.04 2.97 3.01 3gasA1 CYS 102 HB3 0.02 0.04 0.11 -0.04 2.97 3.10 3gasA1 LEU 103 H 0.06 0.65 0.37 -0.55 8.37 8.90 3gasA1 LEU 103 HA -0.00 0.37 1.04 -0.75 4.35 5.01 3gasA1 LEU 103 HB2 0.07 -0.18 -0.15 -0.04 1.64 1.34 3gasA1 LEU 103 HB3 -0.00 0.06 -0.12 -0.04 1.64 1.54 3gasA1 LEU 103 HG -0.01 -0.04 -0.48 -0.04 1.64 1.06 3gasA1 LEU 103 HD13 -0.15 -0.02 -0.27 -0.04 0.93 0.45 3gasA1 LEU 103 HD23 -0.05 0.06 -0.17 -0.04 0.89 0.68 3gasA1 ALA 104 H 0.02 0.61 0.38 -0.55 8.40 8.86 3gasA1 ALA 104 HA 0.04 0.33 0.99 -0.75 4.34 4.95 3gasA1 ALA 104 HB3 0.02 -0.03 0.09 -0.04 1.41 1.46 3gasA1 THR 105 H 0.04 0.45 0.34 -0.55 8.28 8.56 3gasA1 THR 105 HA -0.00 0.34 0.90 -0.75 4.39 4.87 3gasA1 THR 105 HB -0.01 -0.02 -0.05 -0.04 4.32 4.20 3gasA1 THR 105 HG23 -0.01 0.02 -0.23 -0.04 1.22 0.96 3gasA1 LEU 106 H -0.02 0.37 0.14 -0.55 8.37 8.31 3gasA1 LEU 106 HA -0.03 0.12 0.85 -0.75 4.35 4.54 3gasA1 LEU 106 HB2 -0.01 0.01 -0.01 -0.04 1.64 1.59 3gasA1 LEU 106 HB3 -0.02 0.04 0.19 -0.04 1.64 1.80 3gasA1 LEU 106 HG -0.02 0.09 -0.27 -0.04 1.64 1.40 3gasA1 LEU 106 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.70 3gasA1 LEU 106 HD23 -0.00 -0.01 -0.04 -0.04 0.89 0.79 3gasA1 HIS 107 H -0.10 0.56 0.14 -0.55 8.41 8.47 3gasA1 HIS 107 HA -0.10 0.05 0.40 -0.75 4.63 4.22 3gasA1 HIS 107 HB2 -0.38 0.04 0.02 -0.04 3.26 2.90 3gasA1 HIS 107 HB3 -0.86 -0.05 0.10 -0.04 3.20 2.34 3gasA1 HIS 107 HD2 0.03 0.14 0.06 -0.04 6.97 7.15 3gasA1 HIS 107 HE1 0.07 0.05 0.01 -0.04 7.75 7.83 3gasA1 PRO 108 HA -0.05 0.16 0.36 -0.51 4.44 4.41 3gasA1 PRO 108 HB2 -0.06 -0.02 -0.00 -0.04 2.28 2.16 3gasA1 PRO 108 HB3 -0.05 0.07 0.08 -0.04 2.02 2.07 3gasA1 PRO 108 HG2 -0.21 0.01 0.06 -0.04 2.03 1.85 3gasA1 PRO 108 HG3 -0.15 0.13 0.05 -0.04 2.03 2.01 3gasA1 PRO 108 HD2 -1.37 0.03 0.12 -0.04 3.68 2.42 3gasA1 PRO 108 HD3 -0.42 0.14 -0.18 -0.04 3.65 3.15 3gasA1 ASN 109 H 0.68 0.03 -0.37 -0.55 8.53 8.32 3gasA1 ASN 109 HA 0.14 0.11 0.42 -0.75 4.76 4.68 3gasA1 ASN 109 HB2 0.33 -0.07 0.01 -0.04 2.88 3.11 3gasA1 ASN 109 HB3 0.20 0.02 0.03 -0.04 2.79 3.01 3gasA1 ASN 109 HD21 0.10 0.01 0.00 -0.04 7.03 7.10 3gasA1 ASN 109 HD22 0.04 -0.00 0.00 -0.04 7.74 7.73 3gasA1 GLY 110 H 0.05 0.48 -0.43 -0.55 8.43 7.98 3gasA1 GLY 110 HA2 0.03 0.06 0.21 -0.51 4.01 3.80 3gasA1 GLY 110 HA3 0.07 0.17 0.80 -0.51 4.01 4.54 3gasA1 HIS 111 H 0.02 -0.02 -0.12 -0.55 8.41 7.74 3gasA1 HIS 111 HA 0.02 0.18 0.77 -0.75 4.63 4.85 3gasA1 HIS 111 HB2 0.00 0.07 0.09 -0.04 3.26 3.39 3gasA1 HIS 111 HB3 -0.00 0.01 0.01 -0.04 3.20 3.17 3gasA1 HIS 111 HD2 -0.03 0.22 -0.18 -0.04 6.97 6.94 3gasA1 HIS 111 HE1 -0.69 -0.02 -0.02 -0.04 7.75 6.98 3gasA1 VAL 112 H 0.09 0.10 0.19 -0.55 8.24 8.07 3gasA1 VAL 112 HA -0.00 0.23 0.84 -0.75 4.13 4.44 3gasA1 VAL 112 HB 0.04 0.04 0.07 -0.04 2.12 2.23 3gasA1 VAL 112 HG13 0.03 0.01 0.00 -0.04 0.97 0.97 3gasA1 VAL 112 HG23 0.06 -0.02 -0.03 -0.04 0.95 0.91 3gasA1 VAL 113 H 0.04 0.57 0.35 -0.55 8.24 8.65 3gasA1 VAL 113 HA 0.10 0.14 0.86 -0.75 4.13 4.48 3gasA1 VAL 113 HB 0.08 -0.06 -0.00 -0.04 2.12 2.09 3gasA1 VAL 113 HG13 0.09 -0.02 -0.29 -0.04 0.97 0.71 3gasA1 VAL 113 HG23 0.09 0.03 -0.29 -0.04 0.95 0.74 3gasA1 CYS 114 H 0.06 0.21 0.15 -0.55 8.50 8.37 3gasA1 CYS 114 HA 0.06 0.37 1.03 -0.75 4.58 5.29 3gasA1 CYS 114 HB2 0.05 -0.03 0.05 -0.04 2.97 3.00 3gasA1 CYS 114 HB3 0.05 -0.05 0.20 -0.04 2.97 3.13 3gasA1 SER 115 H 0.10 0.61 0.32 -0.55 8.46 8.94 3gasA1 SER 115 HA 0.11 0.15 0.77 -0.75 4.49 4.76 3gasA1 SER 115 HB2 0.06 -0.04 0.17 -0.04 3.95 4.11 3gasA1 SER 115 HB3 0.05 -0.04 -0.22 -0.04 3.93 3.68 3gasA1 TYR 116 H 0.16 0.24 0.25 -0.55 8.29 8.38 3gasA1 TYR 116 HA 0.05 0.21 0.88 -0.75 4.56 4.94 3gasA1 TYR 116 HB2 0.02 0.10 0.06 -0.04 3.06 3.20 3gasA1 TYR 116 HB3 0.04 -0.09 -0.17 -0.04 2.98 2.73 3gasA1 TYR 116 HD2 0.05 0.01 -0.05 -0.04 7.15 7.12 3gasA1 TYR 116 HE2 0.09 -0.00 -0.10 -0.04 6.85 6.79 3gasA1 ALA 117 H 0.03 0.68 0.35 -0.55 8.40 8.91 3gasA1 ALA 117 HA -0.43 0.14 0.86 -0.75 4.34 4.16 3gasA1 ALA 117 HB3 -0.12 0.00 -0.09 -0.04 1.41 1.17 3gasA1 PRO 118 HA 0.18 0.19 0.68 -0.51 4.44 4.97 3gasA1 PRO 118 HB2 -0.11 -0.04 0.08 -0.04 2.28 2.17 3gasA1 PRO 118 HB3 0.02 0.08 0.15 -0.04 2.02 2.23 3gasA1 PRO 118 HG2 0.14 0.05 0.14 -0.04 2.03 2.32 3gasA1 PRO 118 HG3 0.13 0.00 0.13 -0.04 2.03 2.25 3gasA1 PRO 118 HD2 0.02 0.35 0.39 -0.04 3.68 4.40 3gasA1 PRO 118 HD3 -0.17 0.07 0.30 -0.04 3.65 3.81 3gasA1 LEU 119 H 0.17 0.66 -0.04 -0.55 8.37 8.62 3gasA1 LEU 119 HA 0.06 0.34 0.76 -0.75 4.35 4.76 3gasA1 LEU 119 HB2 0.06 -0.09 -0.26 -0.04 1.64 1.31 3gasA1 LEU 119 HB3 0.21 -0.07 -0.34 -0.04 1.64 1.40 3gasA1 LEU 119 HG 0.37 0.06 -0.02 -0.04 1.64 2.01 3gasA1 LEU 119 HD13 0.10 0.04 -0.07 -0.04 0.93 0.95 3gasA1 LEU 119 HD23 0.30 0.04 -0.13 -0.04 0.89 1.06 3gasA1 SER 121 HA 0.10 0.03 0.31 -0.75 4.49 4.18 3gasA1 SER 121 HB2 -0.44 0.12 -0.16 -0.04 3.95 3.44 3gasA1 SER 121 HB3 -0.28 -0.07 -0.04 -0.04 3.93 3.50 3gasA1 ASP 122 H -0.06 0.62 -0.05 -0.55 8.40 8.36 3gasA1 ASP 122 HA 0.01 0.13 0.66 -0.75 4.63 4.67 3gasA1 ASP 122 HB2 0.12 0.03 -0.06 -0.04 2.71 2.77 3gasA1 ASP 122 HB3 0.12 -0.04 0.15 -0.04 2.70 2.89 3gasA1 GLY 123 H -0.06 0.21 -0.06 -0.55 8.43 7.98 3gasA1 GLY 123 HA2 -0.07 0.06 0.30 -0.51 4.01 3.79 3gasA1 GLY 123 HA3 -0.06 -0.04 0.42 -0.51 4.01 3.82 3gasA1 LYS 124 H -0.09 0.08 0.22 -0.55 8.42 8.08 3gasA1 LYS 124 HA -0.13 0.14 0.46 -0.75 4.32 4.03 3gasA1 LYS 124 HB2 -0.07 -0.03 0.12 -0.04 1.87 1.85 3gasA1 LYS 124 HB3 -0.06 0.02 0.07 -0.04 1.79 1.78 3gasA1 LYS 124 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.41 3gasA1 LYS 124 HG3 -0.02 0.05 0.01 -0.04 1.46 1.47 3gasA1 LYS 124 HD2 -0.05 -0.09 -0.04 -0.04 1.69 1.47 3gasA1 LYS 124 HD3 -0.04 -0.01 0.07 -0.04 1.68 1.66 3gasA1 LYS 124 HE2 -0.01 0.04 -0.03 -0.04 2.99 2.94 3gasA1 LYS 124 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 3gasA1 GLN 125 H -0.18 0.37 -0.17 -0.55 8.47 7.94 3gasA1 GLN 125 HA -0.28 0.12 0.71 -0.75 4.36 4.16 3gasA1 GLN 125 HB2 -0.17 -0.06 0.08 -0.04 2.15 1.96 3gasA1 GLN 125 HB3 -0.18 0.01 0.15 -0.04 2.02 1.96 3gasA1 GLN 125 HG2 -0.33 -0.09 -0.07 -0.04 2.40 1.88 3gasA1 GLN 125 HG3 -1.11 0.07 -0.35 -0.04 2.39 0.97 3gasA1 GLN 125 HE21 -0.34 0.13 0.03 -0.04 6.97 6.75 3gasA1 GLN 125 HE22 -0.60 0.38 0.18 -0.04 7.69 7.62 3gasA1 TYR 126 H -0.29 0.21 0.26 -0.55 8.29 7.92 3gasA1 TYR 126 HA -0.12 0.21 0.87 -0.75 4.56 4.76 3gasA1 TYR 126 HB2 -0.35 -0.02 0.10 -0.04 3.06 2.75 3gasA1 TYR 126 HB3 -0.03 0.02 -0.01 -0.04 2.98 2.93 3gasA1 TYR 126 HD2 0.06 0.00 -0.02 -0.04 7.15 7.15 3gasA1 TYR 126 HE2 0.12 0.03 -0.09 -0.04 6.85 6.87 3gasA1 TYR 127 H 0.21 0.33 0.27 -0.55 8.29 8.54 3gasA1 TYR 127 HA -0.03 0.17 0.96 -0.75 4.56 4.90 3gasA1 TYR 127 HB2 -0.06 0.01 -0.13 -0.04 3.06 2.84 3gasA1 TYR 127 HB3 -0.02 0.02 -0.03 -0.04 2.98 2.90 3gasA1 TYR 127 HD2 -0.04 0.08 -0.27 -0.04 7.15 6.87 3gasA1 TYR 127 HE2 -0.04 -0.03 -0.19 -0.04 6.85 6.54 3gasA1 ILE 128 H 0.10 0.53 0.34 -0.55 8.25 8.67 3gasA1 ILE 128 HA 0.04 0.41 0.95 -0.75 4.18 4.82 3gasA1 ILE 128 HB -0.03 -0.04 -0.01 -0.04 1.89 1.77 3gasA1 ILE 128 HG12 -0.04 0.06 -0.05 -0.04 1.49 1.42 3gasA1 ILE 128 HG13 -0.02 -0.06 -0.20 -0.04 1.21 0.89 3gasA1 ILE 128 HG23 -0.02 0.00 -0.22 -0.04 0.93 0.64 3gasA1 ILE 128 HD13 -0.15 -0.01 -0.20 -0.04 0.88 0.48 3gasA1 TYR 129 H 0.09 0.44 0.15 -0.55 8.29 8.42 3gasA1 TYR 129 HA 0.12 0.30 0.90 -0.75 4.56 5.13 3gasA1 TYR 129 HB2 -0.16 0.01 -0.21 -0.04 3.06 2.66 3gasA1 TYR 129 HB3 -0.07 -0.02 0.08 -0.04 2.98 2.92 3gasA1 TYR 129 HD2 0.10 -0.03 -0.23 -0.04 7.15 6.94 3gasA1 TYR 129 HE2 0.15 -0.02 -0.27 -0.04 6.85 6.67 3gasA1 VAL 130 H 0.03 0.58 0.27 -0.55 8.24 8.58 3gasA1 VAL 130 HA 0.08 0.19 1.01 -0.75 4.13 4.65 3gasA1 VAL 130 HB 0.09 -0.06 -0.00 -0.04 2.12 2.10 3gasA1 VAL 130 HG13 -0.25 -0.00 -0.28 -0.04 0.97 0.40 3gasA1 VAL 130 HG23 0.13 0.02 -0.18 -0.04 0.95 0.88 3gasA1 SER 131 H -0.16 0.12 0.20 -0.55 8.46 8.07 3gasA1 SER 131 HA -0.58 0.43 1.07 -0.75 4.49 4.66 3gasA1 SER 131 HB2 -2.48 0.10 -0.05 -0.04 3.95 1.48 3gasA1 SER 131 HB3 -0.63 -0.02 0.11 -0.04 3.93 3.34 3gasA1 GLU 132 H -0.46 0.69 0.31 -0.55 8.60 8.59 3gasA1 GLU 132 HA -0.99 0.05 0.42 -0.75 4.29 3.02 3gasA1 GLU 132 HB2 -0.34 -0.03 0.13 -0.04 2.09 1.80 3gasA1 GLU 132 HB3 -0.45 -0.01 0.11 -0.04 1.99 1.60 3gasA1 GLU 132 HG2 -1.92 -0.04 0.04 -0.04 2.34 0.38 3gasA1 GLU 132 HG3 -0.47 0.34 0.19 -0.04 2.34 2.36 3gasA1 VAL 133 H -0.26 0.00 -0.40 -0.55 8.24 7.04 3gasA1 VAL 133 HA -0.08 0.16 0.55 -0.75 4.13 4.01 3gasA1 VAL 133 HB -0.06 0.02 0.09 -0.04 2.12 2.13 3gasA1 VAL 133 HG13 -0.10 -0.00 -0.01 -0.04 0.97 0.82 3gasA1 VAL 133 HG23 -0.13 -0.02 -0.11 -0.04 0.95 0.65 3gasA1 ALA 134 H -0.07 0.42 -0.25 -0.55 8.40 7.95 3gasA1 ALA 134 HA -0.07 0.15 0.70 -0.75 4.34 4.36 3gasA1 ALA 134 HB3 -0.18 0.01 0.10 -0.04 1.41 1.31 3gasA1 GLU 135 H -0.06 0.18 0.17 -0.55 8.60 8.35 3gasA1 GLU 135 HA 0.14 0.12 0.36 -0.75 4.29 4.15 3gasA1 GLU 135 HB2 0.03 0.06 0.14 -0.04 2.09 2.28 3gasA1 GLU 135 HB3 0.02 -0.00 0.05 -0.04 1.99 2.02 3gasA1 GLU 135 HG2 0.22 -0.03 -0.12 -0.04 2.34 2.37 3gasA1 GLU 135 HG3 0.17 0.01 0.07 -0.04 2.34 2.54 3gasA1 HIS 136 H -0.18 0.10 -0.26 -0.55 8.41 7.52 3gasA1 HIS 136 HA 0.05 0.09 0.37 -0.75 4.63 4.38 3gasA1 HIS 136 HB2 0.00 0.06 -0.08 -0.04 3.26 3.19 3gasA1 HIS 136 HB3 0.03 0.00 -0.10 -0.04 3.20 3.09 3gasA1 HIS 136 HD2 0.09 0.03 -0.18 -0.04 6.97 6.86 3gasA1 HIS 136 HE1 -0.11 0.32 0.03 -0.04 7.75 7.94 3gasA1 PHE 137 H 0.38 0.44 -0.43 -0.55 8.34 8.18 3gasA1 PHE 137 HA 0.07 0.05 0.21 -0.75 4.62 4.19 3gasA1 PHE 137 HB2 0.07 0.15 0.02 -0.04 3.15 3.36 3gasA1 PHE 137 HB3 0.03 0.10 0.04 -0.04 3.06 3.18 3gasA1 PHE 137 HD2 0.00 -0.01 -0.29 -0.04 7.28 6.94 3gasA1 PHE 137 HE2 -0.11 0.02 -0.11 -0.04 7.38 7.14 3gasA1 PHE 137 HZ -0.91 0.02 -0.08 -0.04 7.32 6.30 3gasA1 ALA 138 H 0.14 0.28 -0.20 -0.55 8.40 8.08 3gasA1 ALA 138 HA -0.02 0.07 0.33 -0.75 4.34 3.96 3gasA1 ALA 138 HB3 -0.24 0.02 0.11 -0.04 1.41 1.26 3gasA1 GLY 139 H -0.06 0.18 -0.37 -0.55 8.43 7.64 3gasA1 GLY 139 HA2 -0.12 0.24 0.45 -0.51 4.01 4.07 3gasA1 GLY 139 HA3 -0.06 -0.05 0.03 -0.51 4.01 3.41 3gasA1 LEU 140 H -0.14 0.46 -0.18 -0.55 8.37 7.96 3gasA1 LEU 140 HA -0.15 0.09 0.28 -0.75 4.35 3.81 3gasA1 LEU 140 HB2 -0.35 0.04 0.01 -0.04 1.64 1.31 3gasA1 LEU 140 HB3 -0.36 -0.03 -0.12 -0.04 1.64 1.08 3gasA1 LEU 140 HG -0.13 -0.00 -0.10 -0.04 1.64 1.36 3gasA1 LEU 140 HD13 -0.26 -0.04 -0.27 -0.04 0.93 0.32 3gasA1 LEU 140 HD23 -0.17 0.01 -0.14 -0.04 0.89 0.55 3gasA1 LYS 141 H -0.25 0.41 -0.35 -0.55 8.42 7.67 3gasA1 LYS 141 HA 0.15 0.09 0.58 -0.75 4.32 4.38 3gasA1 LYS 141 HB2 -0.41 -0.03 0.01 -0.04 1.87 1.39 3gasA1 LYS 141 HB3 -0.14 0.02 0.09 -0.04 1.79 1.72 3gasA1 LYS 141 HG2 -0.03 0.03 -0.25 -0.04 1.46 1.17 3gasA1 LYS 141 HG3 -0.08 -0.04 0.01 -0.04 1.46 1.31 3gasA1 LYS 141 HD2 0.06 -0.02 -0.04 -0.04 1.69 1.65 3gasA1 LYS 141 HD3 0.01 -0.01 -0.05 -0.04 1.68 1.59 3gasA1 LYS 141 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 3gasA1 LYS 141 HE3 -0.09 -0.01 -0.02 -0.04 2.99 2.82 3gasA1 ASN 142 H -0.10 0.55 0.03 -0.55 8.53 8.46 3gasA1 ASN 142 HA -0.05 0.12 0.76 -0.75 4.76 4.83 3gasA1 ASN 142 HB2 -0.10 0.11 0.16 -0.04 2.88 3.01 3gasA1 ASN 142 HB3 -0.06 -0.05 0.09 -0.04 2.79 2.73 3gasA1 ASN 142 HD21 -0.05 -0.08 0.02 -0.04 7.03 6.89 3gasA1 ASN 142 HD22 -0.10 0.35 0.21 -0.04 7.74 8.16 3gasA1 ASN 143 H -0.07 0.55 -0.09 -0.55 8.53 8.37 3gasA1 ASN 143 HA -0.04 0.09 0.77 -0.75 4.76 4.83 3gasA1 ASN 143 HB2 -0.05 0.14 0.27 -0.04 2.88 3.20 3gasA1 ASN 143 HB3 -0.02 -0.11 0.24 -0.04 2.79 2.87 3gasA1 ASN 143 HD21 -0.04 -0.07 -0.25 -0.04 7.03 6.63 3gasA1 ASN 143 HD22 -0.06 0.62 -0.09 -0.04 7.74 8.17 3gasA1 PRO 144 HA -0.05 0.09 0.40 -0.51 4.44 4.37 3gasA1 PRO 144 HB2 0.03 0.11 0.08 -0.04 2.28 2.46 3gasA1 PRO 144 HB3 -0.07 0.24 0.10 -0.04 2.02 2.25 3gasA1 PRO 144 HG2 -0.16 -0.08 -0.02 -0.04 2.03 1.73 3gasA1 PRO 144 HG3 -0.08 0.03 0.00 -0.04 2.03 1.95 3gasA1 PRO 144 HD2 -0.06 0.16 -0.31 -0.04 3.68 3.43 3gasA1 PRO 144 HD3 -0.05 0.25 -0.62 -0.04 3.65 3.20 3gasA1 HIS 145 H 0.08 0.10 -0.42 -0.55 8.41 7.62 3gasA1 HIS 145 HA -0.03 0.21 1.12 -0.75 4.63 5.18 3gasA1 HIS 145 HB2 -0.02 -0.01 0.05 -0.04 3.26 3.25 3gasA1 HIS 145 HB3 -0.01 -0.02 0.21 -0.04 3.20 3.34 3gasA1 HIS 145 HD2 -0.05 0.10 -0.51 -0.04 6.97 6.46 3gasA1 HIS 145 HE1 -0.01 -0.03 -0.02 -0.04 7.75 7.64 3gasA1 ASN 146 H 0.04 0.58 -0.28 -0.55 8.53 8.31 3gasA1 ASN 146 HA 0.03 0.12 0.77 -0.75 4.76 4.93 3gasA1 ASN 146 HB2 0.02 -0.05 -0.04 -0.04 2.88 2.78 3gasA1 ASN 146 HB3 0.01 0.02 0.25 -0.04 2.79 3.03 3gasA1 ASN 146 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.95 3gasA1 ASN 146 HD22 0.01 -0.00 0.00 -0.04 7.74 7.71 3gasA1 VAL 147 H 0.02 0.34 0.05 -0.55 8.24 8.10 3gasA1 VAL 147 HA 0.00 0.23 0.92 -0.75 4.13 4.53 3gasA1 VAL 147 HB -0.00 0.15 -0.02 -0.04 2.12 2.20 3gasA1 VAL 147 HG13 -0.02 -0.02 -0.16 -0.04 0.97 0.74 3gasA1 VAL 147 HG23 -0.04 -0.05 -0.26 -0.04 0.95 0.56 3gasA1 GLU 148 H 0.02 0.50 0.34 -0.55 8.60 8.91 3gasA1 GLU 148 HA 0.05 0.33 1.02 -0.75 4.29 4.94 3gasA1 GLU 148 HB2 0.03 -0.02 -0.05 -0.04 2.09 2.00 3gasA1 GLU 148 HB3 0.02 -0.08 0.10 -0.04 1.99 1.98 3gasA1 GLU 148 HG2 0.01 -0.02 -0.17 -0.04 2.34 2.12 3gasA1 GLU 148 HG3 0.03 0.18 -0.10 -0.04 2.34 2.41 3gasA1 VAL 149 H 0.07 0.58 0.19 -0.55 8.24 8.53 3gasA1 VAL 149 HA -0.03 0.33 0.83 -0.75 4.13 4.50 3gasA1 VAL 149 HB 0.15 -0.01 0.06 -0.04 2.12 2.28 3gasA1 VAL 149 HG13 -0.22 0.03 -0.04 -0.04 0.97 0.70 3gasA1 VAL 149 HG23 0.09 -0.01 -0.20 -0.04 0.95 0.78 3gasA1 PHE 151 HA -0.51 -0.08 0.36 -0.75 4.62 3.64 3gasA1 PHE 151 HB2 0.07 -0.08 0.19 -0.04 3.15 3.30 3gasA1 PHE 151 HB3 -0.72 0.03 -0.05 -0.04 3.06 2.28 3gasA1 PHE 151 HD2 -0.17 0.12 -0.06 -0.04 7.28 7.13 3gasA1 PHE 151 HE2 -0.23 0.04 -0.08 -0.04 7.38 7.08 3gasA1 PHE 151 HZ -0.29 -0.01 -0.07 -0.04 7.32 6.90 3gasA1 LEU 152 H -0.39 0.10 0.16 -0.55 8.37 7.69 3gasA1 LEU 152 HA 0.18 0.28 1.13 -0.75 4.35 5.19 3gasA1 LEU 152 HB2 0.01 0.01 -0.06 -0.04 1.64 1.56 3gasA1 LEU 152 HB3 -0.03 -0.10 0.10 -0.04 1.64 1.57 3gasA1 LEU 152 HG 0.08 0.17 -0.28 -0.04 1.64 1.57 3gasA1 LEU 152 HD13 0.08 0.02 -0.04 -0.04 0.93 0.95 3gasA1 LEU 152 HD23 0.03 -0.04 -0.05 -0.04 0.89 0.78 3gasA1 GLU 153 H 0.39 0.74 0.20 -0.55 8.60 9.38 3gasA1 GLU 153 HA 0.48 0.03 0.42 -0.75 4.29 4.48 3gasA1 GLU 153 HB2 0.52 0.06 0.14 -0.04 2.09 2.76 3gasA1 GLU 153 HB3 0.22 -0.11 0.15 -0.04 1.99 2.21 3gasA1 GLU 153 HG2 0.14 0.15 -0.20 -0.04 2.34 2.38 3gasA1 GLU 153 HG3 0.21 0.00 0.02 -0.04 2.34 2.53 3gasA1 ASP 154 H 0.19 0.13 0.18 -0.55 8.40 8.34 3gasA1 ASP 154 HA 0.09 0.09 0.43 -0.75 4.63 4.49 3gasA1 ASP 154 HB2 0.06 0.02 0.14 -0.04 2.71 2.90 3gasA1 ASP 154 HB3 0.05 -0.15 0.03 -0.04 2.70 2.58 3gasA1 GLU 155 H 0.05 0.16 0.19 -0.55 8.60 8.45 3gasA1 GLU 155 HA 0.05 0.14 0.35 -0.75 4.29 4.08 3gasA1 GLU 155 HB2 0.03 0.04 0.15 -0.04 2.09 2.28 3gasA1 GLU 155 HB3 0.03 -0.03 0.06 -0.04 1.99 2.01 3gasA1 GLU 155 HG2 0.03 0.00 -0.07 -0.04 2.34 2.26 3gasA1 GLU 155 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 3gasA1 SER 156 H 0.03 0.03 -0.22 -0.55 8.46 7.76 3gasA1 SER 156 HA 0.02 0.14 0.39 -0.75 4.49 4.29 3gasA1 SER 156 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 3gasA1 SER 156 HB3 0.02 -0.04 0.05 -0.04 3.93 3.92 3gasA1 LYS 157 H 0.04 0.28 -0.52 -0.55 8.42 7.67 3gasA1 LYS 157 HA 0.01 0.19 0.88 -0.75 4.32 4.64 3gasA1 LYS 157 HB2 0.05 0.02 0.04 -0.04 1.87 1.94 3gasA1 LYS 157 HB3 0.02 0.00 0.07 -0.04 1.79 1.84 3gasA1 LYS 157 HG2 0.00 0.05 -0.05 -0.04 1.46 1.42 3gasA1 LYS 157 HG3 0.02 -0.12 -0.09 -0.04 1.46 1.22 3gasA1 LYS 157 HD2 -0.00 -0.04 0.04 -0.04 1.69 1.65 3gasA1 LYS 157 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 3gasA1 LYS 157 HE2 -0.02 -0.00 0.00 -0.04 2.99 2.92 3gasA1 LYS 157 HE3 -0.01 -0.05 0.01 -0.04 2.99 2.90 3gasA1 ALA 158 H 0.04 0.20 -0.16 -0.55 8.40 7.93 3gasA1 ALA 158 HA 0.03 0.03 0.47 -0.75 4.34 4.11 3gasA1 ALA 158 HB3 0.04 0.05 0.06 -0.04 1.41 1.52 3gasA1 LYS 159 H -0.02 0.19 0.24 -0.55 8.42 8.28 3gasA1 LYS 159 HA -0.01 0.04 0.45 -0.75 4.32 4.04 3gasA1 LYS 159 HB2 -0.05 -0.01 0.18 -0.04 1.87 1.95 3gasA1 LYS 159 HB3 0.04 0.22 0.07 -0.04 1.79 2.08 3gasA1 LYS 159 HG2 -0.05 -0.00 0.14 -0.04 1.46 1.51 3gasA1 LYS 159 HG3 -0.07 -0.03 0.07 -0.04 1.46 1.39 3gasA1 LYS 159 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.53 3gasA1 LYS 159 HD3 -0.10 0.04 0.01 -0.04 1.68 1.59 3gasA1 LYS 159 HE2 -0.06 0.04 0.01 -0.04 2.99 2.94 3gasA1 LYS 159 HE3 -0.04 -0.01 0.01 -0.04 2.99 2.91 3gasA1 SER 160 H 0.02 0.30 -0.09 -0.55 8.46 8.15 3gasA1 SER 160 HA 0.05 0.17 0.36 -0.75 4.49 4.32 3gasA1 SER 160 HB2 0.07 -0.10 0.15 -0.04 3.95 4.03 3gasA1 SER 160 HB3 0.09 0.31 -0.13 -0.04 3.93 4.16 3gasA1 ALA 161 H 0.05 0.18 0.11 -0.55 8.40 8.18 3gasA1 ALA 161 HA 0.04 0.14 0.36 -0.75 4.34 4.12 3gasA1 ALA 161 HB3 0.03 0.01 0.07 -0.04 1.41 1.48 3gasA1 ILE 162 H 0.08 0.05 -0.27 -0.55 8.25 7.56 3gasA1 ILE 162 HA 0.06 0.22 0.70 -0.75 4.18 4.41 3gasA1 ILE 162 HB 0.09 0.03 0.09 -0.04 1.89 2.07 3gasA1 ILE 162 HG12 0.13 -0.06 -0.06 -0.04 1.49 1.46 3gasA1 ILE 162 HG13 0.32 0.06 -0.34 -0.04 1.21 1.22 3gasA1 ILE 162 HG23 0.03 -0.01 -0.06 -0.04 0.93 0.85 3gasA1 ILE 162 HD13 0.01 0.01 -0.06 -0.04 0.88 0.80 3gasA1 LEU 163 H 0.05 0.23 -0.64 -0.55 8.37 7.47 3gasA1 LEU 163 HA -0.02 0.23 0.63 -0.75 4.35 4.43 3gasA1 LEU 163 HB2 -0.24 0.01 -0.20 -0.04 1.64 1.17 3gasA1 LEU 163 HB3 -0.11 -0.05 0.06 -0.04 1.64 1.50 3gasA1 LEU 163 HG -0.22 -0.01 -0.07 -0.04 1.64 1.30 3gasA1 LEU 163 HD13 -0.35 0.02 -0.29 -0.04 0.93 0.26 3gasA1 LEU 163 HD23 -0.80 0.00 0.00 -0.04 0.89 0.06 3gasA1 ARG 164 H 0.02 0.21 -0.16 -0.55 8.46 7.98 3gasA1 ARG 164 HA 0.04 0.04 0.76 -0.75 4.34 4.42 3gasA1 ARG 164 HB2 0.05 -0.03 0.06 -0.04 1.90 1.94 3gasA1 ARG 164 HB3 0.09 0.14 -0.01 -0.04 1.80 1.97 3gasA1 ARG 164 HG2 0.05 0.00 -0.07 -0.04 1.67 1.61 3gasA1 ARG 164 HG3 0.04 0.02 -0.05 -0.04 1.67 1.64 3gasA1 ARG 164 HD2 0.04 -0.08 0.02 -0.04 3.22 3.15 3gasA1 ARG 164 HD3 0.04 -0.01 -0.00 -0.04 3.22 3.21 3gasA1 LYS 165 H 0.05 0.06 0.12 -0.55 8.42 8.10 3gasA1 LYS 165 HA -0.16 0.19 0.48 -0.75 4.32 4.07 3gasA1 LYS 165 HB2 0.07 -0.09 0.14 -0.04 1.87 1.95 3gasA1 LYS 165 HB3 -0.45 0.06 0.08 -0.04 1.79 1.44 3gasA1 LYS 165 HG2 -0.23 0.02 0.12 -0.04 1.46 1.32 3gasA1 LYS 165 HG3 -0.08 -0.06 0.09 -0.04 1.46 1.37 3gasA1 LYS 165 HD2 -0.26 -0.01 0.05 -0.04 1.69 1.44 3gasA1 LYS 165 HD3 -0.12 0.07 0.09 -0.04 1.68 1.68 3gasA1 LYS 165 HE2 0.05 -0.03 0.04 -0.04 2.99 3.02 3gasA1 LYS 165 HE3 0.09 0.00 0.01 -0.04 2.99 3.04 3gasA1 ARG 166 H -0.18 0.44 0.42 -0.55 8.46 8.59 3gasA1 ARG 166 HA 0.33 0.35 0.91 -0.75 4.34 5.18 3gasA1 ARG 166 HB2 0.09 0.05 0.03 -0.04 1.90 2.04 3gasA1 ARG 166 HB3 0.07 0.04 -0.25 -0.04 1.80 1.62 3gasA1 ARG 166 HG2 -0.02 -0.12 0.14 -0.04 1.67 1.62 3gasA1 ARG 166 HG3 0.02 0.00 -0.21 -0.04 1.67 1.45 3gasA1 ARG 166 HD2 0.00 -0.07 -0.06 -0.04 3.22 3.05 3gasA1 ARG 166 HD3 0.02 -0.01 -0.08 -0.04 3.22 3.11 3gasA1 LEU 167 H 0.32 0.79 0.34 -0.55 8.37 9.28 3gasA1 LEU 167 HA 0.11 0.17 1.05 -0.75 4.35 4.94 3gasA1 LEU 167 HB2 0.28 -0.08 -0.04 -0.04 1.64 1.76 3gasA1 LEU 167 HB3 0.38 0.07 0.20 -0.04 1.64 2.25 3gasA1 LEU 167 HG -0.33 0.02 -0.23 -0.04 1.64 1.06 3gasA1 LEU 167 HD13 -0.39 -0.00 -0.09 -0.04 0.93 0.41 3gasA1 LEU 167 HD23 -0.26 -0.01 -0.05 -0.04 0.89 0.52 3gasA1 ARG 168 H -0.14 0.55 0.40 -0.55 8.46 8.71 3gasA1 ARG 168 HA -0.04 0.47 1.15 -0.75 4.34 5.17 3gasA1 ARG 168 HB2 -0.05 -0.08 0.11 -0.04 1.90 1.84 3gasA1 ARG 168 HB3 -0.03 -0.03 -0.06 -0.04 1.80 1.64 3gasA1 ARG 168 HG2 0.00 0.03 -0.22 -0.04 1.67 1.43 3gasA1 ARG 168 HG3 0.01 -0.03 -0.42 -0.04 1.67 1.19 3gasA1 ARG 168 HD2 0.01 -0.02 -0.14 -0.04 3.22 3.04 3gasA1 ARG 168 HD3 -0.00 -0.01 -0.11 -0.04 3.22 3.05 3gasA1 TYR 169 H 0.03 0.60 0.26 -0.55 8.29 8.63 3gasA1 TYR 169 HA -0.06 0.33 1.27 -0.75 4.56 5.36 3gasA1 TYR 169 HB2 -0.34 -0.08 0.01 -0.04 3.06 2.61 3gasA1 TYR 169 HB3 -0.05 0.06 -0.13 -0.04 2.98 2.82 3gasA1 TYR 169 HD2 -0.38 0.13 -0.24 -0.04 7.15 6.62 3gasA1 TYR 169 HE2 -0.30 0.01 -0.13 -0.04 6.85 6.38 3gasA1 LYS 170 H 0.11 0.63 0.30 -0.55 8.42 8.90 3gasA1 LYS 170 HA 0.06 0.12 0.73 -0.75 4.32 4.48 3gasA1 LYS 170 HB2 0.07 -0.15 0.25 -0.04 1.87 2.00 3gasA1 LYS 170 HB3 0.04 0.04 0.09 -0.04 1.79 1.93 3gasA1 LYS 170 HG2 0.04 0.03 0.06 -0.04 1.46 1.54 3gasA1 LYS 170 HG3 0.04 0.03 0.08 -0.04 1.46 1.58 3gasA1 LYS 170 HD2 0.03 -0.07 0.07 -0.04 1.69 1.69 3gasA1 LYS 170 HD3 0.03 0.03 0.05 -0.04 1.68 1.75 3gasA1 LYS 170 HE2 0.02 -0.02 0.01 -0.04 2.99 2.96 3gasA1 LYS 170 HE3 0.02 0.02 -0.01 -0.04 2.99 2.98 3gasA1 THR 171 H 0.06 0.71 0.35 -0.55 8.28 8.85 3gasA1 THR 171 HA 0.10 0.19 1.05 -0.75 4.39 4.98 3gasA1 THR 171 HB 0.08 -0.05 -0.19 -0.04 4.32 4.12 3gasA1 THR 171 HG23 0.03 0.01 -0.35 -0.04 1.22 0.87 3gasA1 ASN 172 H -0.09 0.61 0.31 -0.55 8.53 8.81 3gasA1 ASN 172 HA -0.23 0.18 1.01 -0.75 4.76 4.96 3gasA1 ASN 172 HB2 -0.28 -0.01 0.17 -0.04 2.88 2.73 3gasA1 ASN 172 HB3 -0.69 0.03 0.02 -0.04 2.79 2.10 3gasA1 ASN 172 HD21 -0.22 -0.03 0.00 -0.04 7.03 6.73 3gasA1 ASN 172 HD22 -0.29 -0.02 0.00 -0.04 7.74 7.39 3gasA1 THR 173 H 0.02 0.60 0.30 -0.55 8.28 8.65 3gasA1 THR 173 HA -0.12 0.37 1.14 -0.75 4.39 5.03 3gasA1 THR 173 HB -0.22 -0.06 -0.01 -0.04 4.32 3.99 3gasA1 THR 173 HG23 -0.10 -0.01 -0.26 -0.04 1.22 0.81 3gasA1 ARG 174 H -0.14 0.45 0.26 -0.55 8.46 8.47 3gasA1 ARG 174 HA -0.10 0.11 0.62 -0.75 4.34 4.21 3gasA1 ARG 174 HB2 0.04 0.00 0.06 -0.04 1.90 1.96 3gasA1 ARG 174 HB3 0.03 0.09 -0.12 -0.04 1.80 1.76 3gasA1 ARG 174 HG2 -0.04 0.04 -0.07 -0.04 1.67 1.56 3gasA1 ARG 174 HG3 0.03 -0.03 -0.16 -0.04 1.67 1.47 3gasA1 ARG 174 HD2 0.03 -0.01 -0.08 -0.04 3.22 3.12 3gasA1 ARG 174 HD3 0.01 0.02 -0.14 -0.04 3.22 3.07 3gasA1 PHE 175 H 0.14 0.13 0.15 -0.55 8.34 8.21 3gasA1 PHE 175 HA 0.09 0.17 0.70 -0.75 4.62 4.83 3gasA1 PHE 175 HB2 0.05 -0.04 0.10 -0.04 3.15 3.21 3gasA1 PHE 175 HB3 0.12 0.04 -0.05 -0.04 3.06 3.13 3gasA1 PHE 175 HD2 0.04 0.02 -0.03 -0.04 7.28 7.27 3gasA1 PHE 175 HE2 -0.17 0.04 -0.09 -0.04 7.38 7.12 3gasA1 PHE 175 HZ -0.78 -0.02 -0.24 -0.04 7.32 6.24 3gasA1 ILE 176 H 0.31 0.76 0.35 -0.55 8.25 9.13 3gasA1 ILE 176 HA 0.18 0.10 0.90 -0.75 4.18 4.61 3gasA1 ILE 176 HB 0.22 0.01 0.04 -0.04 1.89 2.12 3gasA1 ILE 176 HG12 0.22 -0.02 -0.18 -0.04 1.49 1.48 3gasA1 ILE 176 HG13 0.32 -0.01 -0.18 -0.04 1.21 1.29 3gasA1 ILE 176 HG23 0.14 0.04 -0.15 -0.04 0.93 0.92 3gasA1 ILE 176 HD13 0.17 0.03 -0.16 -0.04 0.88 0.89 3gasA1 GLU 177 H 0.14 0.09 0.09 -0.55 8.60 8.37 3gasA1 GLU 177 HA 0.11 0.10 0.50 -0.75 4.29 4.25 3gasA1 GLU 177 HB2 0.06 -0.03 0.07 -0.04 2.09 2.14 3gasA1 GLU 177 HB3 0.03 0.03 0.14 -0.04 1.99 2.14 3gasA1 GLU 177 HG2 0.09 -0.00 0.04 -0.04 2.34 2.43 3gasA1 GLU 177 HG3 0.05 0.00 0.04 -0.04 2.34 2.39 3gasA1 ARG 178 H -0.08 0.11 0.19 -0.55 8.46 8.13 3gasA1 ARG 178 HA -0.50 0.05 0.46 -0.75 4.34 3.60 3gasA1 ARG 178 HB2 -0.20 -0.03 0.08 -0.04 1.90 1.72 3gasA1 ARG 178 HB3 -0.41 -0.01 0.09 -0.04 1.80 1.43 3gasA1 ARG 178 HG2 -0.25 -0.03 0.15 -0.04 1.67 1.50 3gasA1 ARG 178 HG3 -0.30 0.05 0.07 -0.04 1.67 1.44 3gasA1 ARG 178 HD2 -1.27 0.00 0.06 -0.04 3.22 1.97 3gasA1 ARG 178 HD3 -1.35 -0.06 0.03 -0.04 3.22 1.80 3gasA1 GLY 179 H -0.06 0.23 0.24 -0.55 8.43 8.29 3gasA1 GLY 179 HA2 -0.01 0.09 0.32 -0.51 4.01 3.90 3gasA1 GLY 179 HA3 0.02 0.17 0.65 -0.51 4.01 4.34 3gasA1 ALA 180 H 0.03 0.21 0.14 -0.55 8.40 8.24 3gasA1 ALA 180 HA 0.05 0.10 0.39 -0.75 4.34 4.12 3gasA1 ALA 180 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3gasA1 GLU 181 H 0.07 0.12 -0.10 -0.55 8.60 8.14 3gasA1 GLU 181 HA 0.04 0.11 0.43 -0.75 4.29 4.11 3gasA1 GLU 181 HB2 0.07 -0.00 0.07 -0.04 2.09 2.18 3gasA1 GLU 181 HB3 0.08 0.03 0.01 -0.04 1.99 2.07 3gasA1 GLU 181 HG2 0.02 0.03 -0.21 -0.04 2.34 2.14 3gasA1 GLU 181 HG3 0.10 0.01 0.01 -0.04 2.34 2.42 3gasA1 PHE 182 H 0.18 0.08 -0.31 -0.55 8.34 7.75 3gasA1 PHE 182 HA -0.12 0.09 0.30 -0.75 4.62 4.14 3gasA1 PHE 182 HB2 0.00 0.24 0.03 -0.04 3.15 3.39 3gasA1 PHE 182 HB3 -0.01 -0.09 0.19 -0.04 3.06 3.10 3gasA1 PHE 182 HD2 0.02 0.04 -0.22 -0.04 7.28 7.09 3gasA1 PHE 182 HE2 -0.00 0.00 -0.05 -0.04 7.38 7.29 3gasA1 PHE 182 HZ -0.02 0.13 -0.02 -0.04 7.32 7.37 3gasA1 ASP 183 H 0.22 0.53 -0.07 -0.55 8.40 8.53 3gasA1 ASP 183 HA 0.19 0.03 0.38 -0.75 4.63 4.48 3gasA1 ASP 183 HB2 0.08 0.05 0.12 -0.04 2.71 2.93 3gasA1 ASP 183 HB3 0.07 -0.02 -0.01 -0.04 2.70 2.71 3gasA1 LYS 184 H 0.03 0.46 -0.26 -0.55 8.42 8.09 3gasA1 LYS 184 HA 0.02 -0.00 0.44 -0.75 4.32 4.03 3gasA1 LYS 184 HB2 0.02 0.04 0.15 -0.04 1.87 2.03 3gasA1 LYS 184 HB3 0.00 0.09 0.13 -0.04 1.79 1.97 3gasA1 LYS 184 HG2 0.01 0.04 -0.09 -0.04 1.46 1.39 3gasA1 LYS 184 HG3 0.01 -0.04 0.07 -0.04 1.46 1.46 3gasA1 LYS 184 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 3gasA1 LYS 184 HD3 0.02 0.00 -0.01 -0.04 1.68 1.66 3gasA1 LYS 184 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 3gasA1 LYS 184 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 3gasA1 ALA 185 H -0.12 0.46 -0.10 -0.55 8.40 8.08 3gasA1 ALA 185 HA -0.06 0.28 0.47 -0.75 4.34 4.28 3gasA1 ALA 185 HB3 -0.43 0.01 -0.02 -0.04 1.41 0.93 3gasA1 PHE 186 H -0.15 0.62 -0.05 -0.55 8.34 8.21 3gasA1 PHE 186 HA -0.25 0.06 0.36 -0.75 4.62 4.03 3gasA1 PHE 186 HB2 -0.63 0.13 0.06 -0.04 3.15 2.68 3gasA1 PHE 186 HB3 -0.15 -0.02 -0.01 -0.04 3.06 2.84 3gasA1 PHE 186 HD2 -0.61 -0.02 -0.12 -0.04 7.28 6.49 3gasA1 PHE 186 HE2 -0.94 -0.02 -0.14 -0.04 7.38 6.25 3gasA1 PHE 186 HZ -0.29 0.05 -0.08 -0.04 7.32 6.95 3gasA1 ASP 187 H 0.08 0.71 -0.12 -0.55 8.40 8.52 3gasA1 ASP 187 HA 0.11 -0.03 0.45 -0.75 4.63 4.42 3gasA1 ASP 187 HB2 0.04 0.15 0.19 -0.04 2.71 3.04 3gasA1 ASP 187 HB3 0.04 -0.07 0.02 -0.04 2.70 2.64 3gasA1 SER 188 H 0.01 0.51 -0.24 -0.55 8.46 8.19 3gasA1 SER 188 HA 0.01 -0.05 0.45 -0.75 4.49 4.13 3gasA1 SER 188 HB2 0.00 0.00 0.23 -0.04 3.95 4.15 3gasA1 SER 188 HB3 0.01 0.30 0.28 -0.04 3.93 4.47 3gasA1 PHE 189 H 0.05 0.47 -0.22 -0.55 8.34 8.08 3gasA1 PHE 189 HA -0.10 0.07 0.48 -0.75 4.62 4.32 3gasA1 PHE 189 HB2 -0.29 0.17 0.06 -0.04 3.15 3.04 3gasA1 PHE 189 HB3 -0.49 0.07 0.13 -0.04 3.06 2.73 3gasA1 PHE 189 HD2 -0.28 0.07 -0.02 -0.04 7.28 7.02 3gasA1 PHE 189 HE2 -0.07 0.04 0.07 -0.04 7.38 7.37 3gasA1 PHE 189 HZ -0.02 -0.04 0.06 -0.04 7.32 7.28 3gasA1 ILE 190 H 0.06 0.55 -0.12 -0.55 8.25 8.19 3gasA1 ILE 190 HA -0.08 -0.09 0.46 -0.75 4.18 3.71 3gasA1 ILE 190 HB 0.08 0.13 0.16 -0.04 1.89 2.22 3gasA1 ILE 190 HG12 0.16 -0.11 -0.00 -0.04 1.49 1.49 3gasA1 ILE 190 HG13 0.25 0.14 0.02 -0.04 1.21 1.58 3gasA1 ILE 190 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.69 3gasA1 ILE 190 HD13 0.23 -0.02 -0.07 -0.04 0.88 0.98 3gasA1 GLU 191 H -0.01 0.60 -0.15 -0.55 8.60 8.50 3gasA1 GLU 191 HA -0.03 -0.01 0.39 -0.75 4.29 3.88 3gasA1 GLU 191 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.14 3gasA1 GLU 191 HB3 -0.02 0.12 0.14 -0.04 1.99 2.19 3gasA1 GLU 191 HG2 -0.01 -0.05 -0.00 -0.04 2.34 2.23 3gasA1 GLU 191 HG3 -0.02 0.03 -0.11 -0.04 2.34 2.20 3gasA1 LYS 192 H -0.09 0.54 -0.16 -0.55 8.42 8.17 3gasA1 LYS 192 HA -0.06 0.02 0.48 -0.75 4.32 4.01 3gasA1 LYS 192 HB2 -0.04 0.02 0.14 -0.04 1.87 1.95 3gasA1 LYS 192 HB3 -0.14 0.03 0.22 -0.04 1.79 1.86 3gasA1 LYS 192 HG2 -0.09 -0.03 -0.25 -0.04 1.46 1.05 3gasA1 LYS 192 HG3 -0.04 -0.06 0.04 -0.04 1.46 1.35 3gasA1 LYS 192 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 3gasA1 LYS 192 HD3 0.00 0.02 0.02 -0.04 1.68 1.69 3gasA1 LYS 192 HE2 -0.02 -0.10 -0.08 -0.04 2.99 2.75 3gasA1 LYS 192 HE3 -0.00 -0.05 0.02 -0.04 2.99 2.91 3gasA1 THR 193 H -0.33 0.64 0.08 -0.55 8.28 8.12 3gasA1 THR 193 HA -0.18 0.12 0.54 -0.75 4.39 4.12 3gasA1 THR 193 HB -0.29 -0.08 0.14 -0.04 4.32 4.06 3gasA1 THR 193 HG23 -0.88 0.04 0.12 -0.04 1.22 0.45 3gasA1 GLY 194 H -0.12 0.51 -0.35 -0.55 8.43 7.92 3gasA1 GLY 194 HA2 -0.05 0.04 0.32 -0.51 4.01 3.81 3gasA1 GLY 194 HA3 -0.06 0.09 0.79 -0.51 4.01 4.32 3gasA1 GLY 195 H -0.14 0.08 -0.32 -0.55 8.43 7.51 3gasA1 GLY 195 HA2 -0.03 -0.01 0.29 -0.51 4.01 3.75 3gasA1 GLY 195 HA3 -0.00 0.06 0.35 -0.51 4.01 3.91 3gasA1 ALA 196 H -0.02 0.18 -0.25 -0.55 8.40 7.75 3gasA1 ALA 196 HA 0.02 0.11 0.74 -0.75 4.34 4.46 3gasA1 ALA 196 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 3gasA1 GLY 197 H 0.03 0.15 0.16 -0.55 8.43 8.22 3gasA1 GLY 197 HA2 0.04 0.05 0.35 -0.51 4.01 3.94 3gasA1 GLY 197 HA3 0.04 0.20 0.48 -0.51 4.01 4.22 3gasA1 GLY 198 H 0.05 0.07 -0.10 -0.55 8.43 7.90 3gasA1 GLY 198 HA2 0.04 -0.02 0.33 -0.51 4.01 3.85 3gasA1 GLY 198 HA3 0.06 0.33 0.91 -0.51 4.01 4.80 3gasA1 ILE 199 H 0.09 0.27 -0.30 -0.55 8.25 7.76 3gasA1 ILE 199 HA 0.17 0.11 0.37 -0.75 4.18 4.07 3gasA1 ILE 199 HB 0.13 0.05 -0.10 -0.04 1.89 1.93 3gasA1 ILE 199 HG12 0.34 0.02 -0.03 -0.04 1.49 1.78 3gasA1 ILE 199 HG13 0.15 -0.02 -0.09 -0.04 1.21 1.21 3gasA1 ILE 199 HG23 0.31 0.01 -0.17 -0.04 0.93 1.05 3gasA1 ILE 199 HD13 -0.02 0.02 -0.04 -0.04 0.88 0.79 3gasA1 LYS 200 H 0.08 0.08 -0.18 -0.55 8.42 7.84 3gasA1 LYS 200 HA 0.08 0.13 0.35 -0.75 4.32 4.13 3gasA1 LYS 200 HB2 0.04 -0.09 0.05 -0.04 1.87 1.82 3gasA1 LYS 200 HB3 0.02 0.03 0.00 -0.04 1.79 1.80 3gasA1 LYS 200 HG2 0.07 0.01 0.02 -0.04 1.46 1.52 3gasA1 LYS 200 HG3 0.07 0.15 0.10 -0.04 1.46 1.74 3gasA1 LYS 200 HD2 0.03 -0.08 0.05 -0.04 1.69 1.65 3gasA1 LYS 200 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 3gasA1 LYS 200 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 3gasA1 LYS 200 HE3 0.03 0.25 0.06 -0.04 2.99 3.29 3gasA1 THR 201 H 0.03 -0.01 -0.36 -0.55 8.28 7.39 3gasA1 THR 201 HA -0.01 0.07 0.45 -0.75 4.39 4.15 3gasA1 THR 201 HB 0.02 0.13 0.15 -0.04 4.32 4.57 3gasA1 THR 201 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 3gasA1 ILE 202 H -0.01 0.55 -0.07 -0.55 8.25 8.17 3gasA1 ILE 202 HA -0.21 0.03 0.27 -0.75 4.18 3.51 3gasA1 ILE 202 HB -1.12 -0.05 0.03 -0.04 1.89 0.71 3gasA1 ILE 202 HG12 0.07 0.06 0.10 -0.04 1.49 1.67 3gasA1 ILE 202 HG13 0.17 0.06 -0.23 -0.04 1.21 1.17 3gasA1 ILE 202 HG23 -0.14 0.03 0.00 -0.04 0.93 0.78 3gasA1 ILE 202 HD13 0.08 -0.02 -0.07 -0.04 0.88 0.83 3gasA1 ARG 203 H -0.06 0.26 -0.57 -0.55 8.46 7.54 3gasA1 ARG 203 HA -0.38 0.01 0.33 -0.75 4.34 3.54 3gasA1 ARG 203 HB2 -0.74 0.05 0.06 -0.04 1.90 1.22 3gasA1 ARG 203 HB3 -0.28 0.12 0.05 -0.04 1.80 1.64 3gasA1 ARG 203 HG2 -0.37 -0.01 -0.14 -0.04 1.67 1.11 3gasA1 ARG 203 HG3 -1.53 -0.04 -0.00 -0.04 1.67 0.06 3gasA1 ARG 203 HD2 -0.51 0.01 -0.06 -0.04 3.22 2.62 3gasA1 ARG 203 HD3 -0.24 0.00 -0.06 -0.04 3.22 2.89 3gasA1 ALA 204 H -0.08 0.34 -0.32 -0.55 8.40 7.79 3gasA1 ALA 204 HA -0.08 0.10 0.45 -0.75 4.34 4.07 3gasA1 ALA 204 HB3 -0.04 0.00 0.11 -0.04 1.41 1.43 3gasA1 GLN 206 HA -0.06 0.06 0.16 -0.75 4.36 3.77 3gasA1 GLN 206 HB2 -0.04 -0.06 0.12 -0.04 2.15 2.13 3gasA1 GLN 206 HB3 -0.07 -0.03 0.10 -0.04 2.02 1.97 3gasA1 GLN 206 HG2 -0.04 0.15 0.26 -0.04 2.40 2.72 3gasA1 GLN 206 HG3 -0.05 -0.06 0.07 -0.04 2.39 2.31 3gasA1 GLN 206 HE21 -0.12 -0.04 0.02 -0.04 6.97 6.79 3gasA1 GLN 206 HE22 -0.08 -0.03 0.03 -0.04 7.69 7.57 3gasA1 ASP 207 H 0.04 0.20 0.17 -0.55 8.40 8.27 3gasA1 ASP 207 HA -0.11 0.14 0.66 -0.75 4.63 4.56 3gasA1 ASP 207 HB2 -0.19 -0.21 0.19 -0.04 2.71 2.45 3gasA1 ASP 207 HB3 -0.08 0.04 0.11 -0.04 2.70 2.74 3gasA1 PHE 208 H 0.13 0.17 -0.24 -0.55 8.34 7.85 3gasA1 PHE 208 HA -0.18 0.16 0.85 -0.75 4.62 4.71 3gasA1 PHE 208 HB2 -0.15 0.12 0.04 -0.04 3.15 3.13 3gasA1 PHE 208 HB3 -1.26 0.01 -0.19 -0.04 3.06 1.58 3gasA1 PHE 208 HD2 -0.29 0.00 -0.21 -0.04 7.28 6.75 3gasA1 PHE 208 HE2 0.03 0.01 -0.06 -0.04 7.38 7.32 3gasA1 PHE 208 HZ 0.05 -0.01 -0.03 -0.04 7.32 7.28 3gasA1 HIS 209 H 0.09 0.68 0.36 -0.55 8.41 9.00 3gasA1 HIS 209 HA 0.28 0.19 0.96 -0.75 4.63 5.31 3gasA1 HIS 209 HB2 0.51 -0.06 -0.04 -0.04 3.26 3.63 3gasA1 HIS 209 HB3 0.47 0.05 -0.02 -0.04 3.20 3.66 3gasA1 HIS 209 HD2 -0.10 0.05 -0.14 -0.04 6.97 6.74 3gasA1 HIS 209 HE1 -0.07 -0.04 -0.04 -0.04 7.75 7.55 3gasA1 LEU 210 H 0.54 0.22 0.20 -0.55 8.37 8.77 3gasA1 LEU 210 HA 0.36 0.25 0.78 -0.75 4.35 4.98 3gasA1 LEU 210 HB2 0.16 -0.02 0.06 -0.04 1.64 1.80 3gasA1 LEU 210 HB3 0.28 -0.00 0.12 -0.04 1.64 2.00 3gasA1 LEU 210 HG -0.08 -0.00 -0.21 -0.04 1.64 1.30 3gasA1 LEU 210 HD13 -0.20 0.07 -0.14 -0.04 0.93 0.62 3gasA1 LEU 210 HD23 -0.70 -0.02 -0.11 -0.04 0.89 0.02 3gasA1 ILE 211 H 0.17 0.71 0.33 -0.55 8.25 8.91 3gasA1 ILE 211 HA 0.02 0.16 1.00 -0.75 4.18 4.60 3gasA1 ILE 211 HB -0.06 -0.07 0.03 -0.04 1.89 1.75 3gasA1 ILE 211 HG12 -0.37 0.01 -0.30 -0.04 1.49 0.79 3gasA1 ILE 211 HG13 0.12 0.03 -0.57 -0.04 1.21 0.76 3gasA1 ILE 211 HG23 -0.31 0.03 -0.24 -0.04 0.93 0.37 3gasA1 ILE 211 HD13 -0.21 -0.01 -0.21 -0.04 0.88 0.41 3gasA1 ALA 212 H 0.06 0.51 0.25 -0.55 8.40 8.68 3gasA1 ALA 212 HA -0.08 0.14 0.72 -0.75 4.34 4.37 3gasA1 ALA 212 HB3 -0.03 -0.01 0.01 -0.04 1.41 1.34 3gasA1 LEU 213 H -0.32 0.69 0.33 -0.55 8.37 8.54 3gasA1 LEU 213 HA -0.19 0.21 0.81 -0.75 4.35 4.43 3gasA1 LEU 213 HB2 -0.51 -0.03 0.02 -0.04 1.64 1.07 3gasA1 LEU 213 HB3 -0.31 -0.02 -0.13 -0.04 1.64 1.14 3gasA1 LEU 213 HG -0.08 -0.01 -0.27 -0.04 1.64 1.23 3gasA1 LEU 213 HD13 0.07 -0.01 -0.24 -0.04 0.93 0.71 3gasA1 LEU 213 HD23 -0.05 0.01 -0.29 -0.04 0.89 0.52 3gasA1 ASP 214 H -0.19 0.82 0.23 -0.55 8.40 8.71 3gasA1 ASP 214 HA -0.28 0.12 0.91 -0.75 4.63 4.63 3gasA1 ASP 214 HB2 -0.14 -0.02 -0.01 -0.04 2.71 2.50 3gasA1 ASP 214 HB3 -0.15 0.01 0.20 -0.04 2.70 2.72 3gasA1 PHE 215 H -0.39 0.16 0.03 -0.55 8.34 7.59 3gasA1 PHE 215 HA -0.11 0.10 0.53 -0.75 4.62 4.39 3gasA1 PHE 215 HB2 -0.38 -0.05 0.08 -0.04 3.15 2.77 3gasA1 PHE 215 HB3 -0.62 0.10 -0.07 -0.04 3.06 2.43 3gasA1 PHE 215 HD2 -0.34 0.01 -0.12 -0.04 7.28 6.79 3gasA1 PHE 215 HE2 -0.14 0.00 -0.10 -0.04 7.38 7.10 3gasA1 PHE 215 HZ 0.06 0.01 -0.10 -0.04 7.32 7.25 3gasA1 LYS 216 H 0.18 0.68 0.24 -0.55 8.42 8.96 3gasA1 LYS 216 HA 0.07 0.07 0.78 -0.75 4.32 4.48 3gasA1 LYS 216 HB2 0.07 0.04 0.22 -0.04 1.87 2.16 3gasA1 LYS 216 HB3 0.04 -0.08 0.21 -0.04 1.79 1.92 3gasA1 LYS 216 HG2 0.00 0.10 -0.07 -0.04 1.46 1.46 3gasA1 LYS 216 HG3 -0.02 -0.03 -0.04 -0.04 1.46 1.33 3gasA1 LYS 216 HD2 0.01 0.12 -0.22 -0.04 1.69 1.56 3gasA1 LYS 216 HD3 -0.05 0.04 -0.23 -0.04 1.68 1.40 3gasA1 LYS 216 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.89 3gasA1 LYS 216 HE3 0.00 -0.04 0.01 -0.04 2.99 2.92 3gasA1 GLU 217 H 0.08 0.06 0.23 -0.55 8.60 8.42 3gasA1 GLU 217 HA 0.09 0.22 0.61 -0.75 4.29 4.45 3gasA1 GLU 217 HB2 0.05 -0.08 0.22 -0.04 2.09 2.24 3gasA1 GLU 217 HB3 0.04 0.07 0.08 -0.04 1.99 2.13 3gasA1 GLU 217 HG2 0.03 0.00 0.08 -0.04 2.34 2.41 3gasA1 GLU 217 HG3 0.04 0.04 0.12 -0.04 2.34 2.50 3gasA1 GLY 218 H 0.06 0.62 0.53 -0.55 8.43 9.09 3gasA1 GLY 218 HA2 -0.19 0.40 1.23 -0.51 4.01 4.94 3gasA1 GLY 218 HA3 -0.31 -0.02 0.36 -0.51 4.01 3.54 3gasA1 ARG 219 H -0.22 0.60 0.42 -0.55 8.46 8.70 3gasA1 ARG 219 HA 0.02 0.34 1.06 -0.75 4.34 5.00 3gasA1 ARG 219 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.86 3gasA1 ARG 219 HB3 -0.04 -0.02 0.14 -0.04 1.80 1.85 3gasA1 ARG 219 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.51 3gasA1 ARG 219 HG3 -0.01 -0.01 -0.29 -0.04 1.67 1.33 3gasA1 ARG 219 HD2 -0.02 -0.08 -0.09 -0.04 3.22 3.00 3gasA1 ARG 219 HD3 0.03 0.14 0.09 -0.04 3.22 3.44 3gasA1 PHE 220 H 0.18 0.56 0.38 -0.55 8.34 8.91 3gasA1 PHE 220 HA -0.09 0.35 1.18 -0.75 4.62 5.30 3gasA1 PHE 220 HB2 -0.10 -0.00 -0.03 -0.04 3.15 2.97 3gasA1 PHE 220 HB3 0.04 -0.08 0.10 -0.04 3.06 3.09 3gasA1 PHE 220 HD2 -0.18 0.04 -0.08 -0.04 7.28 7.02 3gasA1 PHE 220 HE2 -0.64 -0.01 -0.15 -0.04 7.38 6.54 3gasA1 PHE 220 HZ -0.34 0.00 -0.16 -0.04 7.32 6.77 3gasA1 VAL 221 H -0.29 0.76 0.39 -0.55 8.24 8.55 3gasA1 VAL 221 HA -0.20 0.22 1.15 -0.75 4.13 4.55 3gasA1 VAL 221 HB -0.13 0.03 0.20 -0.04 2.12 2.18 3gasA1 VAL 221 HG13 -0.09 -0.02 -0.09 -0.04 0.97 0.73 3gasA1 VAL 221 HG23 -0.04 -0.01 -0.12 -0.04 0.95 0.73 3gasA1 LYS 222 H -0.30 0.54 0.28 -0.55 8.42 8.39 3gasA1 LYS 222 HA -0.46 0.16 1.00 -0.75 4.32 4.26 3gasA1 LYS 222 HB2 -0.25 -0.02 0.10 -0.04 1.87 1.66 3gasA1 LYS 222 HB3 -0.94 -0.00 -0.09 -0.04 1.79 0.72 3gasA1 LYS 222 HG2 -0.08 0.09 -0.00 -0.04 1.46 1.42 3gasA1 LYS 222 HG3 -0.07 0.01 -0.19 -0.04 1.46 1.17 3gasA1 LYS 222 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.59 3gasA1 LYS 222 HD3 0.10 0.02 -0.10 -0.04 1.68 1.66 3gasA1 LYS 222 HE2 -0.00 0.00 -0.14 -0.04 2.99 2.81 3gasA1 LYS 222 HE3 -0.04 -0.02 -0.07 -0.04 2.99 2.83 3gasA1 GLY 223 H -0.16 0.27 0.17 -0.55 8.43 8.16 3gasA1 GLY 223 HA2 -0.32 0.08 0.34 -0.51 4.01 3.60 3gasA1 GLY 223 HA3 -0.12 0.11 0.32 -0.51 4.01 3.81 3gasA1 PHE 224 H -0.25 0.16 0.09 -0.55 8.34 7.79 3gasA1 PHE 224 HA 0.07 0.04 0.51 -0.75 4.62 4.49 3gasA1 PHE 224 HB2 0.16 0.04 0.11 -0.04 3.15 3.42 3gasA1 PHE 224 HB3 0.19 0.04 0.03 -0.04 3.06 3.28 3gasA1 PHE 224 HD2 0.02 0.02 -0.03 -0.04 7.28 7.25 3gasA1 PHE 224 HE2 -0.00 0.09 -0.11 -0.04 7.38 7.32 3gasA1 PHE 224 HZ -0.00 -0.04 -0.15 -0.04 7.32 7.09 3gasA1 GLY 225 H 0.20 0.12 0.18 -0.55 8.43 8.39 3gasA1 GLY 225 HA2 0.04 -0.01 0.34 -0.51 4.01 3.87 3gasA1 GLY 225 HA3 0.03 0.14 0.47 -0.51 4.01 4.14 3gasA1 GLN 226 H 0.04 0.35 -0.37 -0.55 8.47 7.95 3gasA1 GLN 226 HA -0.06 0.21 0.69 -0.75 4.36 4.46 3gasA1 GLN 226 HB2 -0.02 -0.15 -0.02 -0.04 2.15 1.92 3gasA1 GLN 226 HB3 0.11 0.01 0.03 -0.04 2.02 2.14 3gasA1 GLN 226 HG2 -0.03 0.13 -0.14 -0.04 2.40 2.32 3gasA1 GLN 226 HG3 0.05 0.14 -0.65 -0.04 2.39 1.89 3gasA1 GLN 226 HE21 0.01 -0.05 -0.09 -0.04 6.97 6.80 3gasA1 GLN 226 HE22 -0.03 0.10 -0.06 -0.04 7.69 7.65 3gasA1 ALA 227 H -0.13 0.14 -0.02 -0.55 8.40 7.85 3gasA1 ALA 227 HA -0.07 0.40 1.15 -0.75 4.34 5.06 3gasA1 ALA 227 HB3 -0.10 -0.01 0.07 -0.04 1.41 1.33 3gasA1 TYR 228 H 0.17 0.65 0.43 -0.55 8.29 8.99 3gasA1 TYR 228 HA 0.08 0.13 1.17 -0.75 4.56 5.19 3gasA1 TYR 228 HB2 0.16 -0.05 0.00 -0.04 3.06 3.14 3gasA1 TYR 228 HB3 0.11 0.06 -0.05 -0.04 2.98 3.06 3gasA1 TYR 228 HD2 0.13 0.03 -0.28 -0.04 7.15 7.00 3gasA1 TYR 228 HE2 0.01 0.08 -0.14 -0.04 6.85 6.75 3gasA1 ASP 229 H 0.13 0.62 0.38 -0.55 8.40 8.98 3gasA1 ASP 229 HA 0.05 0.30 1.07 -0.75 4.63 5.29 3gasA1 ASP 229 HB2 0.04 -0.03 0.12 -0.04 2.71 2.80 3gasA1 ASP 229 HB3 0.04 0.03 0.02 -0.04 2.70 2.74 3gasA1 ILE 230 H 0.04 0.67 0.42 -0.55 8.25 8.83 3gasA1 ILE 230 HA 0.07 0.32 1.08 -0.75 4.18 4.89 3gasA1 ILE 230 HB 0.05 -0.08 0.04 -0.04 1.89 1.86 3gasA1 ILE 230 HG12 0.03 0.02 -0.20 -0.04 1.49 1.31 3gasA1 ILE 230 HG13 0.06 -0.09 -0.60 -0.04 1.21 0.54 3gasA1 ILE 230 HG23 0.12 0.01 -0.17 -0.04 0.93 0.85 3gasA1 ILE 230 HD13 -0.09 -0.00 -0.19 -0.04 0.88 0.55 3gasA1 LEU 231 H 0.06 0.66 0.07 -0.55 8.37 8.62 3gasA1 LEU 231 HA 0.09 0.16 0.44 -0.75 4.35 4.28 3gasA1 LEU 231 HB2 0.05 0.06 -0.04 -0.04 1.64 1.67 3gasA1 LEU 231 HB3 0.04 -0.05 0.07 -0.04 1.64 1.67 3gasA1 LEU 231 HG 0.04 -0.02 -0.21 -0.04 1.64 1.41 3gasA1 LEU 231 HD13 0.06 0.02 -0.06 -0.04 0.93 0.90 3gasA1 LEU 231 HD23 0.03 -0.01 -0.02 -0.04 0.89 0.85 3gasA1 GLY 232 H 0.08 0.28 0.04 -0.55 8.43 8.29 3gasA1 GLY 232 HA2 0.04 0.11 0.35 -0.51 4.01 4.00 3gasA1 GLY 232 HA3 0.03 -0.02 0.44 -0.51 4.01 3.96 3gasA1 ASP 233 H 0.03 0.11 0.24 -0.55 8.40 8.22 3gasA1 ASP 233 HA 0.02 0.19 0.69 -0.75 4.63 4.78 3gasA1 ASP 233 HB2 0.01 -0.01 0.18 -0.04 2.71 2.85 3gasA1 ASP 233 HB3 0.01 -0.01 0.08 -0.04 2.70 2.74 3gasA1 LYS 234 H 0.04 0.52 -0.19 -0.55 8.42 8.23 3gasA1 LYS 234 HA 0.03 0.16 0.96 -0.75 4.32 4.71 3gasA1 LYS 234 HB2 0.04 0.05 0.11 -0.04 1.87 2.02 3gasA1 LYS 234 HB3 0.04 0.01 -0.01 -0.04 1.79 1.79 3gasA1 LYS 234 HG2 0.03 -0.07 -0.03 -0.04 1.46 1.34 3gasA1 LYS 234 HG3 0.03 -0.01 -0.00 -0.04 1.46 1.43 3gasA1 LYS 234 HD2 0.02 0.01 0.00 -0.04 1.69 1.68 3gasA1 LYS 234 HD3 0.02 0.13 -0.14 -0.04 1.68 1.65 3gasA1 LYS 234 HE2 0.02 -0.05 -0.06 -0.04 2.99 2.85 3gasA1 LYS 234 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 3gasA1 ILE 235 H 0.05 0.25 0.22 -0.55 8.25 8.22 3gasA1 ILE 235 HA 0.07 0.36 1.01 -0.75 4.18 4.88 3gasA1 ILE 235 HB 0.03 -0.08 0.01 -0.04 1.89 1.82 3gasA1 ILE 235 HG12 0.03 0.08 -0.18 -0.04 1.49 1.38 3gasA1 ILE 235 HG13 0.02 -0.03 -0.44 -0.04 1.21 0.71 3gasA1 ILE 235 HG23 0.08 -0.00 -0.16 -0.04 0.93 0.80 3gasA1 ILE 235 HD13 -0.06 0.00 -0.14 -0.04 0.88 0.64 3gasA1 ALA 236 H 0.15 0.66 0.33 -0.55 8.40 8.99 3gasA1 ALA 236 HA 0.16 0.11 0.83 -0.75 4.34 4.68 3gasA1 ALA 236 HB3 0.07 0.02 -0.03 -0.04 1.41 1.43 3gasA1 TYR 237 H 0.29 0.15 0.17 -0.55 8.29 8.36 3gasA1 TYR 237 HA -0.16 0.16 0.69 -0.75 4.56 4.49 3gasA1 TYR 237 HB2 0.18 0.11 0.08 -0.04 3.06 3.39 3gasA1 TYR 237 HB3 0.09 -0.03 0.14 -0.04 2.98 3.14 3gasA1 TYR 237 HD2 -0.33 0.09 -0.00 -0.04 7.15 6.86 3gasA1 TYR 237 HE2 -0.15 0.07 -0.18 -0.04 6.85 6.55 3gasA1 VAL 238 H -0.41 0.67 0.38 -0.55 8.24 8.33 3gasA1 VAL 238 HA -0.24 0.13 0.59 -0.75 4.13 3.86 3gasA1 VAL 238 HB -0.28 0.03 0.01 -0.04 2.12 1.85 3gasA1 VAL 238 HG13 -0.17 -0.00 -0.05 -0.04 0.97 0.71 3gasA1 VAL 238 HG23 -0.08 -0.00 -0.11 -0.04 0.95 0.71 3gasA1 GLY 239 H -2.32 0.12 -0.11 -0.55 8.43 5.57 3gasA1 GLY 239 HA2 -0.39 0.24 0.59 -0.51 4.01 3.94 3gasA1 GLY 239 HA3 -0.58 0.04 0.31 -0.51 4.01 3.27 3gasA1 ASP 240 H -0.29 0.23 -0.25 -0.55 8.40 7.54 3gasA1 ASP 240 HA 0.12 0.07 0.34 -0.75 4.63 4.41 3gasA1 ASP 240 HB2 -0.05 0.00 0.07 -0.04 2.71 2.69 3gasA1 ASP 240 HB3 0.01 0.03 -0.01 -0.04 2.70 2.68 3gasA1 LYS 241 H -0.09 0.07 -0.25 -0.55 8.42 7.59 3gasA1 LYS 241 HA -0.02 0.07 0.41 -0.75 4.32 4.03 3gasA1 LYS 241 HB2 -0.06 0.07 -0.05 -0.04 1.87 1.78 3gasA1 LYS 241 HB3 -0.03 0.04 0.07 -0.04 1.79 1.83 3gasA1 LYS 241 HG2 -0.06 -0.12 0.01 -0.04 1.46 1.26 3gasA1 LYS 241 HG3 -0.04 -0.00 -0.00 -0.04 1.46 1.37 3gasA1 LYS 241 HD2 -0.03 0.04 -0.07 -0.04 1.69 1.60 3gasA1 LYS 241 HD3 -0.03 -0.05 -0.04 -0.04 1.68 1.52 3gasA1 LYS 241 HE2 -0.02 0.08 -0.00 -0.04 2.99 3.01 3gasA1 LYS 241 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.89 3gasA1 GLY 242 H -0.06 0.38 -0.54 -0.55 8.43 7.66 3gasA1 GLY 242 HA2 -0.08 -0.01 0.35 -0.51 4.01 3.75 3gasA1 GLY 242 HA3 -0.04 0.18 0.52 -0.51 4.01 4.16 3gasA1 ASN 243 H -0.13 0.65 0.31 -0.55 8.53 8.82 3gasA1 ASN 243 HA -0.09 -0.11 0.42 -0.75 4.76 4.22 3gasA1 ASN 243 HB2 -0.05 0.27 0.34 -0.04 2.88 3.39 3gasA1 ASN 243 HB3 -0.03 0.02 0.08 -0.04 2.79 2.82 3gasA1 ASN 243 HD21 0.08 -0.15 0.04 -0.04 7.03 6.96 3gasA1 ASN 243 HD22 0.08 0.57 0.18 -0.04 7.74 8.52 3gasA1 PRO 244 HA -0.10 0.16 0.64 -0.51 4.44 4.63 3gasA1 PRO 244 HB2 -0.17 -0.07 0.07 -0.04 2.28 2.07 3gasA1 PRO 244 HB3 -0.15 0.11 0.06 -0.04 2.02 1.99 3gasA1 PRO 244 HG2 -0.67 -0.04 -0.07 -0.04 2.03 1.22 3gasA1 PRO 244 HG3 -0.30 -0.00 0.02 -0.04 2.03 1.70 3gasA1 PRO 244 HD2 -0.35 -0.03 0.22 -0.04 3.68 3.49 3gasA1 PRO 244 HD3 -0.20 0.19 0.07 -0.04 3.65 3.67 3gasA1 HIS 245 H -0.21 0.09 -0.08 -0.55 8.41 7.65 3gasA1 HIS 245 HA -0.18 0.03 0.51 -0.75 4.63 4.24 3gasA1 HIS 245 HB2 -0.08 0.09 0.02 -0.04 3.26 3.25 3gasA1 HIS 245 HB3 -0.13 -0.04 0.11 -0.04 3.20 3.09 3gasA1 HIS 245 HD2 -0.04 0.05 0.06 -0.04 6.97 6.99 3gasA1 HIS 245 HE1 -0.04 0.02 -0.00 -0.04 7.75 7.68 3gasA1 ASN 246 H -0.21 0.10 0.15 -0.55 8.53 8.02 3gasA1 ASN 246 HA -0.26 -0.01 0.31 -0.75 4.76 4.06 3gasA1 ASN 246 HB2 -0.03 0.17 -0.43 -0.04 2.88 2.55 3gasA1 ASN 246 HB3 -0.00 0.05 0.18 -0.04 2.79 2.97 3gasA1 ASN 246 HD21 -0.04 -0.03 -0.02 -0.04 7.03 6.90 3gasA1 ASN 246 HD22 -0.02 0.08 -0.11 -0.04 7.74 7.64 3gasA1 PHE 247 H -0.47 0.04 -0.26 -0.55 8.34 7.10 3gasA1 PHE 247 HA 0.01 0.01 0.26 -0.75 4.62 4.14 3gasA1 PHE 247 HB2 -0.10 0.20 0.01 -0.04 3.15 3.22 3gasA1 PHE 247 HB3 -0.08 -0.04 0.14 -0.04 3.06 3.03 3gasA1 PHE 247 HD2 0.05 0.07 -0.12 -0.04 7.28 7.23 3gasA1 PHE 247 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 3gasA1 PHE 247 HZ 0.02 -0.00 -0.01 -0.04 7.32 7.29 3gasA1 ALA 248 H -0.05 0.32 -0.41 -0.55 8.40 7.71 3gasA1 ALA 248 HA -0.06 0.06 0.23 -0.75 4.34 3.82 3gasA1 ALA 248 HB3 -0.03 0.01 0.03 -0.04 1.41 1.39 3gasA1 HIS 249 H 0.02 -0.02 -0.55 -0.55 8.41 7.32 3gasA1 HIS 249 HA 0.01 0.05 0.09 -0.75 4.63 4.02 3gasA1 HIS 249 HB2 0.02 -0.02 0.04 -0.04 3.26 3.25 3gasA1 HIS 249 HB3 0.03 -0.03 0.01 -0.04 3.20 3.16 3gasA1 HIS 249 HD2 0.15 -0.08 -0.03 -0.04 6.97 6.97 3gasA1 HIS 249 HE1 -0.00 -0.05 -0.00 -0.04 7.75 7.66