============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. TYR 5 0.840 23.691 -0.853 10.170 -99.200 -91.000 PHE 19 1.000 29.671 -7.004 11.452 -99.200 -91.000 HIS 23 0.900 27.145 -17.521 9.253 -99.200 -91.000 TYR 34 0.840 22.388 -10.952 17.242 -99.200 -91.000 HIS 35 0.900 29.745 -10.814 13.277 -99.200 -91.000 TYR 36 0.840 27.531 -6.924 19.981 -99.200 -91.000 HIS 53 0.900 31.041 5.188 7.685 -99.200 -91.000 TYR 54 0.840 24.503 1.309 5.000 -99.200 -91.000 HIS 71 0.900 39.663 -25.739 -1.279 -99.200 -91.000 PHE 77 1.000 32.828 -8.274 -6.059 -99.200 -91.000 PHE 95 1.000 44.833 0.491 1.335 -99.200 -91.000 HIS 112 0.900 37.572 -29.648 18.954 -99.200 -91.000 PHE 114 1.000 40.545 -23.003 13.936 -99.200 -91.000 TYR 126 0.840 37.107 -1.310 -10.769 -99.200 -91.000 PHE 133 1.000 40.725 -16.523 3.283 -99.200 -91.000 TRP 144 1.040 36.619 -23.487 5.244 -99.200 -91.000 TRP6 144 1.020 38.624 -22.273 5.552 -99.200 -91.000 PHE 155 1.000 42.731 -4.401 0.476 -99.200 -91.000 TYR 158 0.840 34.534 4.324 3.569 -99.200 -91.000 HIS 161 0.900 28.578 10.848 -1.296 -99.200 -91.000 HIS 165 0.900 32.143 10.893 6.627 -99.200 -91.000 PHE 167 1.000 40.323 3.567 12.131 -99.200 -91.000 PHE 168 1.000 37.388 0.260 8.379 -99.200 -91.000 TYR 176 0.840 42.405 -1.566 10.511 -99.200 -91.000 PHE 183 1.000 28.798 -12.112 22.573 -99.200 -91.000 PHE 184 1.000 29.239 -17.864 15.652 -99.200 -91.000 TYR 190 0.840 33.921 -18.427 15.828 -99.200 -91.000 PHE 198 1.000 49.927 -1.392 2.544 -99.200 -91.000 PHE 214 1.000 31.302 -21.561 19.361 -99.200 -91.000 HIS 223 0.900 32.436 -28.914 10.659 -99.200 -91.000 TYR 227 0.840 32.165 -23.169 1.066 -99.200 -91.000 PHE 241 1.000 27.086 -8.871 -14.766 -99.200 -91.000 PHE 245 1.000 31.437 -0.077 -13.165 -99.200 -91.000 PHE 248 1.000 30.944 1.284 -22.095 -99.200 -91.000 PHE 290 1.000 32.249 -4.727 -10.604 -99.200 -91.000 PHE 293 1.000 26.966 -2.960 -13.858 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ekjA1 LEU 60 HA -0.02 0.16 0.33 -0.75 4.35 4.06 3ekjA1 LEU 60 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.63 3ekjA1 LEU 60 HB3 -0.01 -0.04 -0.03 -0.04 1.64 1.52 3ekjA1 LEU 60 HG -0.02 -0.02 -0.01 -0.04 1.64 1.55 3ekjA1 LEU 60 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 3ekjA1 LEU 60 HD23 -0.02 0.05 -0.23 -0.04 0.89 0.65 3ekjA1 GLU 61 H -0.05 0.37 0.28 -0.55 8.60 8.66 3ekjA1 GLU 61 HA -0.05 0.13 0.89 -0.75 4.29 4.50 3ekjA1 GLU 61 HB2 -0.11 -0.04 0.07 -0.04 2.09 1.97 3ekjA1 GLU 61 HB3 -0.08 0.03 0.09 -0.04 1.99 1.98 3ekjA1 GLU 61 HG2 -0.05 0.06 -0.04 -0.04 2.34 2.27 3ekjA1 GLU 61 HG3 -0.07 -0.05 0.01 -0.04 2.34 2.19 3ekjA1 ASN 62 H -0.06 0.16 0.22 -0.55 8.53 8.31 3ekjA1 ASN 62 HA -0.13 0.40 1.11 -0.75 4.76 5.39 3ekjA1 ASN 62 HB2 -0.14 -0.04 0.17 -0.04 2.88 2.82 3ekjA1 ASN 62 HB3 -0.70 -0.01 -0.06 -0.04 2.79 1.98 3ekjA1 ASN 62 HD21 -0.09 0.03 -0.08 -0.04 7.03 6.85 3ekjA1 ASN 62 HD22 -0.17 -0.04 -0.03 -0.04 7.74 7.45 3ekjA1 VAL 63 H -0.23 0.56 0.30 -0.55 8.24 8.32 3ekjA1 VAL 63 HA -0.15 0.14 0.84 -0.75 4.13 4.20 3ekjA1 VAL 63 HB -0.20 -0.09 0.13 -0.04 2.12 1.92 3ekjA1 VAL 63 HG13 -0.07 0.01 -0.24 -0.04 0.97 0.62 3ekjA1 VAL 63 HG23 -0.80 0.02 -0.15 -0.04 0.95 -0.02 3ekjA1 TYR 64 H 0.25 0.50 0.34 -0.55 8.29 8.83 3ekjA1 TYR 64 HA 0.08 0.16 0.91 -0.75 4.56 4.95 3ekjA1 TYR 64 HB2 0.06 0.02 0.27 -0.04 3.06 3.37 3ekjA1 TYR 64 HB3 0.03 0.01 0.07 -0.04 2.98 3.05 3ekjA1 TYR 64 HD2 0.03 0.12 0.09 -0.04 7.15 7.34 3ekjA1 TYR 64 HE2 -0.19 -0.01 0.01 -0.04 6.85 6.62 3ekjA1 ILE 65 H -0.04 0.73 0.49 -0.55 8.25 8.88 3ekjA1 ILE 65 HA 0.03 0.25 1.08 -0.75 4.18 4.79 3ekjA1 ILE 65 HB -0.63 0.01 0.06 -0.04 1.89 1.30 3ekjA1 ILE 65 HG12 0.11 -0.01 -0.19 -0.04 1.49 1.36 3ekjA1 ILE 65 HG13 0.01 -0.06 -0.51 -0.04 1.21 0.61 3ekjA1 ILE 65 HG23 -0.07 -0.01 -0.18 -0.04 0.93 0.63 3ekjA1 ILE 65 HD13 0.17 -0.02 -0.17 -0.04 0.88 0.82 3ekjA1 MET 66 H -0.00 0.73 0.46 -0.55 8.47 9.11 3ekjA1 MET 66 HA 0.02 0.08 0.76 -0.75 4.52 4.62 3ekjA1 MET 66 HB2 0.01 -0.02 0.06 -0.04 2.15 2.16 3ekjA1 MET 66 HB3 0.01 0.06 0.13 -0.04 2.03 2.19 3ekjA1 MET 66 HG2 0.03 -0.04 0.03 -0.04 2.63 2.62 3ekjA1 MET 66 HG3 0.04 0.08 -0.35 -0.04 2.56 2.29 3ekjA1 MET 66 HE3 0.07 0.00 -0.13 -0.04 2.10 2.00 3ekjA1 ALA 67 H 0.01 0.14 0.13 -0.55 8.40 8.14 3ekjA1 ALA 67 HA -0.09 0.19 0.81 -0.75 4.34 4.49 3ekjA1 ALA 67 HB3 -0.01 0.04 0.11 -0.04 1.41 1.51 3ekjA1 ASP 68 H -0.11 0.90 0.19 -0.55 8.40 8.84 3ekjA1 ASP 68 HA -0.03 0.08 0.63 -0.75 4.63 4.56 3ekjA1 ASP 68 HB2 -0.06 0.07 -0.25 -0.04 2.71 2.42 3ekjA1 ASP 68 HB3 -0.11 0.00 -0.24 -0.04 2.70 2.31 3ekjA1 LYS 69 H -0.02 0.19 0.01 -0.55 8.42 8.05 3ekjA1 LYS 69 HA -0.02 0.13 0.23 -0.75 4.32 3.90 3ekjA1 LYS 69 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 3ekjA1 LYS 69 HB3 -0.00 0.06 0.03 -0.04 1.79 1.84 3ekjA1 LYS 69 HG2 -0.01 0.05 0.00 -0.04 1.46 1.46 3ekjA1 LYS 69 HG3 -0.01 -0.02 -0.01 -0.04 1.46 1.39 3ekjA1 LYS 69 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 3ekjA1 LYS 69 HD3 0.00 0.03 0.01 -0.04 1.68 1.69 3ekjA1 LYS 69 HE2 0.01 0.01 -0.00 -0.04 2.99 2.97 3ekjA1 LYS 69 HE3 0.01 0.04 -0.01 -0.04 2.99 2.98 3ekjA1 GLN 70 H -0.01 0.02 -0.11 -0.55 8.47 7.82 3ekjA1 GLN 70 HA -0.00 0.13 0.49 -0.75 4.36 4.23 3ekjA1 GLN 70 HB2 -0.00 -0.06 0.10 -0.04 2.15 2.15 3ekjA1 GLN 70 HB3 -0.00 0.02 0.01 -0.04 2.02 2.01 3ekjA1 GLN 70 HG2 0.00 0.06 0.06 -0.04 2.40 2.48 3ekjA1 GLN 70 HG3 0.00 -0.02 0.02 -0.04 2.39 2.35 3ekjA1 GLN 70 HE21 0.00 -0.00 -0.03 -0.04 6.97 6.90 3ekjA1 GLN 70 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 3ekjA1 LYS 71 H -0.02 -0.02 -0.19 -0.55 8.42 7.64 3ekjA1 LYS 71 HA 0.00 0.15 0.55 -0.75 4.32 4.27 3ekjA1 LYS 71 HB2 -0.03 -0.03 -0.00 -0.04 1.87 1.77 3ekjA1 LYS 71 HB3 -0.01 0.07 0.08 -0.04 1.79 1.90 3ekjA1 LYS 71 HG2 -0.00 -0.12 -0.03 -0.04 1.46 1.26 3ekjA1 LYS 71 HG3 0.00 0.01 -0.03 -0.04 1.46 1.40 3ekjA1 LYS 71 HD2 0.02 0.06 -0.01 -0.04 1.69 1.72 3ekjA1 LYS 71 HD3 0.01 0.03 -0.11 -0.04 1.68 1.57 3ekjA1 LYS 71 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.89 3ekjA1 LYS 71 HE3 0.01 -0.04 -0.05 -0.04 2.99 2.88 3ekjA1 ASN 72 H -0.02 0.12 -0.63 -0.55 8.53 7.45 3ekjA1 ASN 72 HA -0.02 -0.03 0.31 -0.75 4.76 4.28 3ekjA1 ASN 72 HB2 0.02 0.00 -0.09 -0.04 2.88 2.77 3ekjA1 ASN 72 HB3 0.03 0.14 0.16 -0.04 2.79 3.08 3ekjA1 ASN 72 HD21 0.05 -0.07 0.03 -0.04 7.03 7.01 3ekjA1 ASN 72 HD22 0.06 0.07 0.06 -0.04 7.74 7.89 3ekjA1 GLY 73 H -0.12 0.31 -0.00 -0.55 8.43 8.07 3ekjA1 GLY 73 HA2 -0.62 0.09 0.57 -0.51 4.01 3.53 3ekjA1 GLY 73 HA3 -0.37 0.29 0.39 -0.51 4.01 3.82 3ekjA1 ILE 74 H -0.59 0.46 0.32 -0.55 8.25 7.90 3ekjA1 ILE 74 HA -0.21 0.10 1.02 -0.75 4.18 4.34 3ekjA1 ILE 74 HB -0.20 0.16 0.12 -0.04 1.89 1.93 3ekjA1 ILE 74 HG12 -0.52 -0.06 -0.12 -0.04 1.49 0.75 3ekjA1 ILE 74 HG13 -0.71 -0.05 -0.04 -0.04 1.21 0.37 3ekjA1 ILE 74 HG23 -0.53 -0.03 -0.21 -0.04 0.93 0.13 3ekjA1 ILE 74 HD13 -0.02 -0.00 -0.46 -0.04 0.88 0.36 3ekjA1 LYS 75 H -0.06 0.69 0.39 -0.55 8.42 8.89 3ekjA1 LYS 75 HA 0.03 0.07 0.56 -0.75 4.32 4.22 3ekjA1 LYS 75 HB2 0.06 0.02 0.29 -0.04 1.87 2.20 3ekjA1 LYS 75 HB3 0.02 -0.01 0.37 -0.04 1.79 2.13 3ekjA1 LYS 75 HG2 -0.03 -0.09 -0.31 -0.04 1.46 0.99 3ekjA1 LYS 75 HG3 0.01 0.00 -0.05 -0.04 1.46 1.38 3ekjA1 LYS 75 HD2 0.01 -0.03 -0.03 -0.04 1.69 1.60 3ekjA1 LYS 75 HD3 0.03 0.03 0.01 -0.04 1.68 1.71 3ekjA1 LYS 75 HE2 0.01 0.05 -0.01 -0.04 2.99 2.99 3ekjA1 LYS 75 HE3 -0.01 -0.09 -0.05 -0.04 2.99 2.81 3ekjA1 ALA 76 H 0.12 0.56 0.45 -0.55 8.40 8.99 3ekjA1 ALA 76 HA 0.14 0.27 1.05 -0.75 4.34 5.04 3ekjA1 ALA 76 HB3 0.22 -0.02 -0.20 -0.04 1.41 1.37 3ekjA1 ASN 77 H 0.28 0.50 0.37 -0.55 8.53 9.14 3ekjA1 ASN 77 HA -0.07 0.23 0.74 -0.75 4.76 4.91 3ekjA1 ASN 77 HB2 0.00 0.06 0.21 -0.04 2.88 3.11 3ekjA1 ASN 77 HB3 0.15 0.01 -0.07 -0.04 2.79 2.85 3ekjA1 ASN 77 HD21 0.10 -0.02 -0.00 -0.04 7.03 7.07 3ekjA1 ASN 77 HD22 0.14 -0.03 -0.08 -0.04 7.74 7.73 3ekjA1 PHE 78 H -0.39 0.46 0.38 -0.55 8.34 8.24 3ekjA1 PHE 78 HA 0.09 0.10 0.53 -0.75 4.62 4.59 3ekjA1 PHE 78 HB2 -0.07 0.03 0.17 -0.04 3.15 3.24 3ekjA1 PHE 78 HB3 0.02 0.13 0.33 -0.04 3.06 3.51 3ekjA1 PHE 78 HD2 -0.17 0.02 -0.42 -0.04 7.28 6.67 3ekjA1 PHE 78 HE2 -0.45 -0.00 -0.26 -0.04 7.38 6.63 3ekjA1 PHE 78 HZ -0.03 0.03 -0.24 -0.04 7.32 7.04 3ekjA1 LYS 79 H 0.14 0.31 0.28 -0.55 8.42 8.59 3ekjA1 LYS 79 HA -0.24 0.25 0.94 -0.75 4.32 4.51 3ekjA1 LYS 79 HB2 -0.14 0.01 -0.04 -0.04 1.87 1.65 3ekjA1 LYS 79 HB3 -0.02 0.01 0.12 -0.04 1.79 1.86 3ekjA1 LYS 79 HG2 -0.14 0.01 -0.19 -0.04 1.46 1.10 3ekjA1 LYS 79 HG3 -0.44 -0.06 -0.03 -0.04 1.46 0.89 3ekjA1 LYS 79 HD2 -0.12 -0.02 -0.04 -0.04 1.69 1.47 3ekjA1 LYS 79 HD3 0.02 -0.00 -0.02 -0.04 1.68 1.63 3ekjA1 LYS 79 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 3ekjA1 LYS 79 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 3ekjA1 ILE 80 H -0.19 0.33 0.31 -0.55 8.25 8.14 3ekjA1 ILE 80 HA -0.12 0.20 0.98 -0.75 4.18 4.49 3ekjA1 ILE 80 HB -0.06 -0.04 0.08 -0.04 1.89 1.83 3ekjA1 ILE 80 HG12 -0.07 -0.03 -0.47 -0.04 1.49 0.87 3ekjA1 ILE 80 HG13 -0.10 -0.04 -0.17 -0.04 1.21 0.86 3ekjA1 ILE 80 HG23 -0.50 0.01 -0.31 -0.04 0.93 0.09 3ekjA1 ILE 80 HD13 -0.07 0.02 -0.08 -0.04 0.88 0.71 3ekjA1 ARG 81 H -0.13 0.23 0.07 -0.55 8.46 8.08 3ekjA1 ARG 81 HA -0.10 0.14 0.69 -0.75 4.34 4.32 3ekjA1 ARG 81 HB2 -0.04 0.03 0.13 -0.04 1.90 1.97 3ekjA1 ARG 81 HB3 -0.03 0.02 -0.03 -0.04 1.80 1.71 3ekjA1 ARG 81 HG2 -0.07 -0.04 -0.14 -0.04 1.67 1.38 3ekjA1 ARG 81 HG3 -0.06 0.01 -0.00 -0.04 1.67 1.57 3ekjA1 ARG 81 HD2 -0.02 0.06 -0.00 -0.04 3.22 3.22 3ekjA1 ARG 81 HD3 -0.02 0.01 -0.02 -0.04 3.22 3.14 3ekjA1 HIS 82 H -0.01 0.72 0.21 -0.55 8.41 8.78 3ekjA1 HIS 82 HA 0.04 0.15 0.82 -0.75 4.63 4.89 3ekjA1 HIS 82 HB2 0.08 0.02 0.04 -0.04 3.26 3.37 3ekjA1 HIS 82 HB3 0.06 0.02 -0.13 -0.04 3.20 3.11 3ekjA1 HIS 82 HD2 0.27 -0.02 -0.24 -0.04 6.97 6.94 3ekjA1 HIS 82 HE1 0.12 0.14 -0.25 -0.04 7.75 7.72 3ekjA1 ASN 83 H 0.12 0.21 0.10 -0.55 8.53 8.40 3ekjA1 ASN 83 HA 0.06 0.17 0.72 -0.75 4.76 4.95 3ekjA1 ASN 83 HB2 0.06 -0.01 0.17 -0.04 2.88 3.06 3ekjA1 ASN 83 HB3 0.05 0.10 -0.03 -0.04 2.79 2.87 3ekjA1 ASN 83 HD21 0.03 -0.00 0.04 -0.04 7.03 7.05 3ekjA1 ASN 83 HD22 0.04 0.02 0.06 -0.04 7.74 7.81 3ekjA1 ILE 84 H 0.05 0.34 -0.08 -0.55 8.25 8.01 3ekjA1 ILE 84 HA 0.05 0.09 0.49 -0.75 4.18 4.05 3ekjA1 ILE 84 HB 0.04 0.18 -0.29 -0.04 1.89 1.77 3ekjA1 ILE 84 HG12 0.06 -0.01 -0.10 -0.04 1.49 1.40 3ekjA1 ILE 84 HG13 0.05 -0.09 -0.34 -0.04 1.21 0.79 3ekjA1 ILE 84 HG23 0.03 -0.02 -0.05 -0.04 0.93 0.85 3ekjA1 ILE 84 HD13 0.04 0.02 -0.11 -0.04 0.88 0.79 3ekjA1 GLU 85 H 0.03 0.47 0.24 -0.55 8.60 8.80 3ekjA1 GLU 85 HA 0.03 -0.02 0.09 -0.75 4.29 3.64 3ekjA1 GLU 85 HB2 0.02 0.15 0.14 -0.04 2.09 2.36 3ekjA1 GLU 85 HB3 0.02 -0.14 0.17 -0.04 1.99 2.00 3ekjA1 GLU 85 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 3ekjA1 GLU 85 HG3 0.02 -0.04 -0.11 -0.04 2.34 2.16 3ekjA1 ASP 86 H 0.02 0.15 -0.05 -0.55 8.40 7.97 3ekjA1 ASP 86 HA 0.02 0.14 0.76 -0.75 4.63 4.79 3ekjA1 ASP 86 HB2 0.01 -0.01 0.20 -0.04 2.71 2.87 3ekjA1 ASP 86 HB3 0.01 -0.01 0.17 -0.04 2.70 2.84 3ekjA1 GLY 87 H 0.02 0.42 -0.37 -0.55 8.43 7.96 3ekjA1 GLY 87 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 3ekjA1 GLY 87 HA3 0.02 0.12 0.51 -0.51 4.01 4.15 3ekjA1 GLY 88 H 0.02 0.13 0.14 -0.55 8.43 8.18 3ekjA1 GLY 88 HA2 0.02 0.02 0.28 -0.51 4.01 3.83 3ekjA1 GLY 88 HA3 0.03 0.19 0.76 -0.51 4.01 4.48 3ekjA1 VAL 89 H 0.03 0.20 0.07 -0.55 8.24 7.99 3ekjA1 VAL 89 HA 0.05 0.24 0.81 -0.75 4.13 4.47 3ekjA1 VAL 89 HB 0.02 -0.08 -0.03 -0.04 2.12 1.98 3ekjA1 VAL 89 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 3ekjA1 VAL 89 HG23 0.02 0.04 -0.18 -0.04 0.95 0.79 3ekjA1 GLN 90 H 0.09 0.32 0.16 -0.55 8.47 8.48 3ekjA1 GLN 90 HA 0.08 0.02 0.64 -0.75 4.36 4.35 3ekjA1 GLN 90 HB2 0.10 -0.04 0.05 -0.04 2.15 2.22 3ekjA1 GLN 90 HB3 0.16 0.04 0.06 -0.04 2.02 2.24 3ekjA1 GLN 90 HG2 0.23 -0.08 -0.14 -0.04 2.40 2.37 3ekjA1 GLN 90 HG3 0.25 0.19 -0.35 -0.04 2.39 2.44 3ekjA1 GLN 90 HE21 0.17 0.52 -0.10 -0.04 6.97 7.51 3ekjA1 GLN 90 HE22 0.25 0.16 0.11 -0.04 7.69 8.17 3ekjA1 LEU 91 H 0.08 0.08 0.26 -0.55 8.37 8.24 3ekjA1 LEU 91 HA -0.09 0.31 0.84 -0.75 4.35 4.66 3ekjA1 LEU 91 HB2 0.03 -0.07 0.17 -0.04 1.64 1.72 3ekjA1 LEU 91 HB3 -0.36 -0.02 0.06 -0.04 1.64 1.27 3ekjA1 LEU 91 HG -0.02 0.09 -0.08 -0.04 1.64 1.58 3ekjA1 LEU 91 HD13 0.09 -0.01 0.01 -0.04 0.93 0.98 3ekjA1 LEU 91 HD23 -0.19 0.02 -0.08 -0.04 0.89 0.60 3ekjA1 ALA 92 H -0.29 0.22 0.26 -0.55 8.40 8.03 3ekjA1 ALA 92 HA -0.29 0.23 0.73 -0.75 4.34 4.25 3ekjA1 ALA 92 HB3 -0.27 0.00 -0.08 -0.04 1.41 1.02 3ekjA1 TYR 93 H -0.03 0.61 0.29 -0.55 8.29 8.61 3ekjA1 TYR 93 HA -0.15 0.21 0.97 -0.75 4.56 4.83 3ekjA1 TYR 93 HB2 0.05 -0.01 0.26 -0.04 3.06 3.32 3ekjA1 TYR 93 HB3 -0.18 0.07 0.05 -0.04 2.98 2.89 3ekjA1 TYR 93 HD2 -0.05 0.09 0.02 -0.04 7.15 7.17 3ekjA1 TYR 93 HE2 -0.01 -0.01 -0.02 -0.04 6.85 6.77 3ekjA1 HIS 94 H -0.31 0.73 0.49 -0.55 8.41 8.77 3ekjA1 HIS 94 HA -0.35 0.23 0.86 -0.75 4.63 4.62 3ekjA1 HIS 94 HB2 -1.89 -0.04 0.10 -0.04 3.26 1.39 3ekjA1 HIS 94 HB3 -0.98 0.02 -0.11 -0.04 3.20 2.09 3ekjA1 HIS 94 HD2 0.02 0.03 -0.23 -0.04 6.97 6.74 3ekjA1 HIS 94 HE1 -0.10 -0.02 -0.17 -0.04 7.75 7.41 3ekjA1 TYR 95 H -0.02 0.49 0.41 -0.55 8.29 8.61 3ekjA1 TYR 95 HA 0.03 0.25 0.88 -0.75 4.56 4.96 3ekjA1 TYR 95 HB2 0.09 -0.06 0.20 -0.04 3.06 3.25 3ekjA1 TYR 95 HB3 0.05 0.02 0.17 -0.04 2.98 3.17 3ekjA1 TYR 95 HD2 0.17 0.04 0.05 -0.04 7.15 7.37 3ekjA1 TYR 95 HE2 0.03 -0.03 -0.04 -0.04 6.85 6.77 3ekjA1 GLN 96 H 0.16 0.53 0.40 -0.55 8.47 9.01 3ekjA1 GLN 96 HA 0.15 0.39 1.13 -0.75 4.36 5.27 3ekjA1 GLN 96 HB2 0.22 -0.02 -0.31 -0.04 2.15 2.00 3ekjA1 GLN 96 HB3 0.23 -0.05 -0.11 -0.04 2.02 2.05 3ekjA1 GLN 96 HG2 0.18 -0.01 -0.42 -0.04 2.40 2.12 3ekjA1 GLN 96 HG3 0.21 0.04 -0.16 -0.04 2.39 2.43 3ekjA1 GLN 96 HE21 0.26 -0.01 -0.22 -0.04 6.97 6.96 3ekjA1 GLN 96 HE22 0.29 0.00 -0.25 -0.04 7.69 7.70 3ekjA1 GLN 97 H 0.13 0.50 0.38 -0.55 8.47 8.92 3ekjA1 GLN 97 HA 0.04 0.16 1.06 -0.75 4.36 4.87 3ekjA1 GLN 97 HB2 0.05 -0.01 0.00 -0.04 2.15 2.16 3ekjA1 GLN 97 HB3 0.07 0.01 0.11 -0.04 2.02 2.17 3ekjA1 GLN 97 HG2 0.03 -0.06 -0.05 -0.04 2.40 2.29 3ekjA1 GLN 97 HG3 0.05 -0.00 -0.23 -0.04 2.39 2.17 3ekjA1 GLN 97 HE21 -0.04 -0.01 -0.09 -0.04 6.97 6.80 3ekjA1 GLN 97 HE22 0.01 -0.04 -0.15 -0.04 7.69 7.47 3ekjA1 ASN 98 H -0.05 0.76 0.42 -0.55 8.53 9.11 3ekjA1 ASN 98 HA 0.15 0.44 1.16 -0.75 4.76 5.76 3ekjA1 ASN 98 HB2 -0.18 -0.08 0.02 -0.04 2.88 2.60 3ekjA1 ASN 98 HB3 0.18 0.01 -0.06 -0.04 2.79 2.88 3ekjA1 ASN 98 HD21 0.34 -0.01 -0.19 -0.04 7.03 7.13 3ekjA1 ASN 98 HD22 -0.07 -0.01 -0.18 -0.04 7.74 7.44 3ekjA1 THR 99 H 0.24 0.42 0.36 -0.55 8.28 8.75 3ekjA1 THR 99 HA 0.06 0.23 0.87 -0.75 4.39 4.80 3ekjA1 THR 99 HB 0.12 -0.09 0.08 -0.04 4.32 4.39 3ekjA1 THR 99 HG23 0.09 0.11 -0.10 -0.04 1.22 1.27 3ekjA1 PRO 100 HA 0.26 0.05 0.77 -0.51 4.44 5.00 3ekjA1 PRO 100 HB2 0.12 0.21 0.05 -0.04 2.28 2.62 3ekjA1 PRO 100 HB3 0.14 -0.03 0.14 -0.04 2.02 2.23 3ekjA1 PRO 100 HG2 0.16 0.10 0.15 -0.04 2.03 2.41 3ekjA1 PRO 100 HG3 0.37 -0.08 0.12 -0.04 2.03 2.40 3ekjA1 PRO 100 HD2 0.12 0.16 0.25 -0.04 3.68 4.17 3ekjA1 PRO 100 HD3 0.19 0.11 0.24 -0.04 3.65 4.15 3ekjA1 ILE 101 H 0.14 0.44 0.10 -0.55 8.25 8.38 3ekjA1 ILE 101 HA 0.08 0.06 0.65 -0.75 4.18 4.22 3ekjA1 ILE 101 HB 0.07 0.14 -0.18 -0.04 1.89 1.88 3ekjA1 ILE 101 HG12 0.07 -0.03 -0.10 -0.04 1.49 1.39 3ekjA1 ILE 101 HG13 0.10 -0.12 -0.35 -0.04 1.21 0.79 3ekjA1 ILE 101 HG23 0.04 -0.03 -0.06 -0.04 0.93 0.84 3ekjA1 ILE 101 HD13 0.02 -0.01 -0.05 -0.04 0.88 0.81 3ekjA1 GLY 102 H 0.08 0.14 0.00 -0.55 8.43 8.11 3ekjA1 GLY 102 HA2 0.04 0.08 0.46 -0.51 4.01 4.08 3ekjA1 GLY 102 HA3 0.05 -0.06 0.31 -0.51 4.01 3.80 3ekjA1 ASP 103 H 0.03 0.01 0.17 -0.55 8.40 8.06 3ekjA1 ASP 103 HA 0.04 0.28 0.77 -0.75 4.63 4.96 3ekjA1 ASP 103 HB2 0.02 -0.07 0.11 -0.04 2.71 2.73 3ekjA1 ASP 103 HB3 0.02 -0.01 0.03 -0.04 2.70 2.70 3ekjA1 GLY 104 H 0.03 -0.07 0.02 -0.55 8.43 7.86 3ekjA1 GLY 104 HA2 0.02 0.03 0.37 -0.51 4.01 3.92 3ekjA1 GLY 104 HA3 0.02 -0.01 0.30 -0.51 4.01 3.81 3ekjA1 PRO 105 HA 0.03 0.17 0.28 -0.51 4.44 4.41 3ekjA1 PRO 105 HB2 0.01 0.01 -0.02 -0.04 2.28 2.25 3ekjA1 PRO 105 HB3 0.01 0.03 0.10 -0.04 2.02 2.12 3ekjA1 PRO 105 HG2 0.00 0.00 0.05 -0.04 2.03 2.05 3ekjA1 PRO 105 HG3 0.00 0.01 0.08 -0.04 2.03 2.08 3ekjA1 PRO 105 HD2 0.01 0.05 0.18 -0.04 3.68 3.87 3ekjA1 PRO 105 HD3 0.01 0.10 0.22 -0.04 3.65 3.93 3ekjA1 VAL 106 H 0.04 0.23 0.17 -0.55 8.24 8.12 3ekjA1 VAL 106 HA 0.01 0.10 0.79 -0.75 4.13 4.28 3ekjA1 VAL 106 HB 0.06 -0.04 -0.12 -0.04 2.12 1.98 3ekjA1 VAL 106 HG13 0.08 0.04 -0.23 -0.04 0.97 0.83 3ekjA1 VAL 106 HG23 0.23 0.02 -0.27 -0.04 0.95 0.88 3ekjA1 LEU 107 H -0.01 0.09 0.06 -0.55 8.37 7.96 3ekjA1 LEU 107 HA -0.01 0.06 0.44 -0.75 4.35 4.08 3ekjA1 LEU 107 HB2 -0.07 -0.04 -0.19 -0.04 1.64 1.31 3ekjA1 LEU 107 HB3 -0.08 0.31 -0.16 -0.04 1.64 1.67 3ekjA1 LEU 107 HG -0.06 -0.12 0.03 -0.04 1.64 1.44 3ekjA1 LEU 107 HD13 -0.13 0.01 -0.05 -0.04 0.93 0.72 3ekjA1 LEU 107 HD23 -0.07 0.01 -0.06 -0.04 0.89 0.73 3ekjA1 LEU 108 H 0.01 0.16 0.21 -0.55 8.37 8.21 3ekjA1 LEU 108 HA -0.01 0.13 0.70 -0.75 4.35 4.41 3ekjA1 LEU 108 HB2 0.00 -0.04 0.07 -0.04 1.64 1.62 3ekjA1 LEU 108 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.62 3ekjA1 LEU 108 HG 0.01 0.05 0.08 -0.04 1.64 1.74 3ekjA1 LEU 108 HD13 -0.01 -0.03 -0.01 -0.04 0.93 0.84 3ekjA1 LEU 108 HD23 -0.01 0.03 -0.28 -0.04 0.89 0.58 3ekjA1 PRO 109 HA 0.21 0.13 0.60 -0.51 4.44 4.87 3ekjA1 PRO 109 HB2 0.39 0.21 0.00 -0.04 2.28 2.84 3ekjA1 PRO 109 HB3 0.23 0.30 0.12 -0.04 2.02 2.62 3ekjA1 PRO 109 HG2 0.11 -0.09 -0.33 -0.04 2.03 1.69 3ekjA1 PRO 109 HG3 0.16 0.01 -0.12 -0.04 2.03 2.04 3ekjA1 PRO 109 HD2 -0.03 0.00 0.12 -0.04 3.68 3.73 3ekjA1 PRO 109 HD3 -0.00 0.19 0.09 -0.04 3.65 3.89 3ekjA1 ASP 110 H 0.52 0.09 0.11 -0.55 8.40 8.58 3ekjA1 ASP 110 HA 0.11 0.09 0.85 -0.75 4.63 4.92 3ekjA1 ASP 110 HB2 -0.11 0.01 0.06 -0.04 2.71 2.63 3ekjA1 ASP 110 HB3 0.05 0.03 0.12 -0.04 2.70 2.85 3ekjA1 ASN 111 H 0.07 0.05 0.18 -0.55 8.53 8.29 3ekjA1 ASN 111 HA 0.06 0.36 0.78 -0.75 4.76 5.21 3ekjA1 ASN 111 HB2 0.06 -0.07 0.22 -0.04 2.88 3.05 3ekjA1 ASN 111 HB3 0.08 0.02 0.09 -0.04 2.79 2.95 3ekjA1 ASN 111 HD21 0.03 -0.02 0.06 -0.04 7.03 7.06 3ekjA1 ASN 111 HD22 0.04 -0.01 0.05 -0.04 7.74 7.79 3ekjA1 HIS 112 H -0.09 0.38 0.49 -0.55 8.41 8.65 3ekjA1 HIS 112 HA 0.09 0.04 0.63 -0.75 4.63 4.64 3ekjA1 HIS 112 HB2 -0.09 0.15 0.38 -0.04 3.26 3.67 3ekjA1 HIS 112 HB3 -0.10 -0.02 0.05 -0.04 3.20 3.10 3ekjA1 HIS 112 HD2 -0.06 0.03 -0.11 -0.04 6.97 6.78 3ekjA1 HIS 112 HE1 0.12 0.01 -0.03 -0.04 7.75 7.80 3ekjA1 TYR 113 H -0.08 0.54 0.38 -0.55 8.29 8.58 3ekjA1 TYR 113 HA -0.21 0.24 1.00 -0.75 4.56 4.83 3ekjA1 TYR 113 HB2 -0.61 0.09 -0.10 -0.04 3.06 2.40 3ekjA1 TYR 113 HB3 -0.16 -0.05 -0.25 -0.04 2.98 2.48 3ekjA1 TYR 113 HD2 -0.13 0.04 -0.27 -0.04 7.15 6.74 3ekjA1 TYR 113 HE2 -0.04 -0.00 -0.16 -0.04 6.85 6.61 3ekjA1 LEU 114 H -0.08 0.62 0.36 -0.55 8.37 8.72 3ekjA1 LEU 114 HA -0.24 0.22 0.87 -0.75 4.35 4.44 3ekjA1 LEU 114 HB2 -0.13 -0.06 0.09 -0.04 1.64 1.49 3ekjA1 LEU 114 HB3 -0.13 0.01 -0.12 -0.04 1.64 1.36 3ekjA1 LEU 114 HG 0.05 -0.00 -0.18 -0.04 1.64 1.47 3ekjA1 LEU 114 HD13 0.02 -0.00 -0.13 -0.04 0.93 0.78 3ekjA1 LEU 114 HD23 -0.19 0.01 -0.19 -0.04 0.89 0.48 3ekjA1 SER 115 H -0.16 0.67 0.29 -0.55 8.46 8.71 3ekjA1 SER 115 HA -0.00 0.22 0.95 -0.75 4.49 4.90 3ekjA1 SER 115 HB2 0.11 -0.02 -0.03 -0.04 3.95 3.98 3ekjA1 SER 115 HB3 -0.06 0.04 0.17 -0.04 3.93 4.04 3ekjA1 THR 116 H -0.05 0.51 0.28 -0.55 8.28 8.47 3ekjA1 THR 116 HA -0.03 0.23 0.80 -0.75 4.39 4.64 3ekjA1 THR 116 HB -0.12 0.02 0.08 -0.04 4.32 4.27 3ekjA1 THR 116 HG23 -0.07 -0.01 -0.29 -0.04 1.22 0.80 3ekjA1 GLN 117 H 0.04 0.56 0.36 -0.55 8.47 8.88 3ekjA1 GLN 117 HA 0.02 0.16 1.00 -0.75 4.36 4.78 3ekjA1 GLN 117 HB2 0.16 0.09 0.20 -0.04 2.15 2.56 3ekjA1 GLN 117 HB3 0.18 -0.01 -0.06 -0.04 2.02 2.08 3ekjA1 GLN 117 HG2 0.01 0.05 0.04 -0.04 2.40 2.47 3ekjA1 GLN 117 HG3 0.00 -0.00 -0.16 -0.04 2.39 2.19 3ekjA1 GLN 117 HE21 -0.18 -0.03 -0.12 -0.04 6.97 6.60 3ekjA1 GLN 117 HE22 0.10 -0.02 -0.10 -0.04 7.69 7.64 3ekjA1 SER 118 H 0.01 0.21 0.20 -0.55 8.46 8.34 3ekjA1 SER 118 HA -0.02 0.29 0.98 -0.75 4.49 4.99 3ekjA1 SER 118 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.87 3ekjA1 SER 118 HB3 -0.02 -0.02 0.00 -0.04 3.93 3.85 3ekjA1 LYS 119 H -0.03 0.37 0.23 -0.55 8.42 8.45 3ekjA1 LYS 119 HA -0.01 0.02 0.62 -0.75 4.32 4.19 3ekjA1 LYS 119 HB2 0.06 0.07 -0.34 -0.04 1.87 1.63 3ekjA1 LYS 119 HB3 0.02 -0.12 0.04 -0.04 1.79 1.69 3ekjA1 LYS 119 HG2 0.03 0.03 0.10 -0.04 1.46 1.58 3ekjA1 LYS 119 HG3 0.08 0.02 -0.11 -0.04 1.46 1.41 3ekjA1 LYS 119 HD2 0.02 -0.02 -0.28 -0.04 1.69 1.37 3ekjA1 LYS 119 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 3ekjA1 LYS 119 HE2 0.05 0.20 -0.15 -0.04 2.99 3.05 3ekjA1 LYS 119 HE3 0.06 -0.03 -0.17 -0.04 2.99 2.82 3ekjA1 LEU 120 H -0.08 0.19 0.16 -0.55 8.37 8.09 3ekjA1 LEU 120 HA -0.10 0.36 1.05 -0.75 4.35 4.91 3ekjA1 LEU 120 HB2 -0.41 0.03 0.14 -0.04 1.64 1.36 3ekjA1 LEU 120 HB3 -0.82 0.02 -0.00 -0.04 1.64 0.79 3ekjA1 LEU 120 HG -0.16 0.04 -0.10 -0.04 1.64 1.38 3ekjA1 LEU 120 HD13 -0.08 -0.04 -0.23 -0.04 0.93 0.54 3ekjA1 LEU 120 HD23 -0.32 0.04 -0.05 -0.04 0.89 0.52 3ekjA1 SER 121 H 0.02 0.85 0.39 -0.55 8.46 9.18 3ekjA1 SER 121 HA 0.15 0.12 0.74 -0.75 4.49 4.75 3ekjA1 SER 121 HB2 0.05 -0.01 0.14 -0.04 3.95 4.09 3ekjA1 SER 121 HB3 0.04 -0.01 -0.09 -0.04 3.93 3.83 3ekjA1 LYS 122 H 0.07 0.21 0.19 -0.55 8.42 8.33 3ekjA1 LYS 122 HA 0.07 0.13 0.89 -0.75 4.32 4.66 3ekjA1 LYS 122 HB2 -0.00 -0.03 0.07 -0.04 1.87 1.86 3ekjA1 LYS 122 HB3 0.03 0.11 -0.02 -0.04 1.79 1.87 3ekjA1 LYS 122 HG2 -0.18 -0.09 -0.25 -0.04 1.46 0.90 3ekjA1 LYS 122 HG3 -0.24 0.01 -0.01 -0.04 1.46 1.17 3ekjA1 LYS 122 HD2 -0.61 0.04 0.07 -0.04 1.69 1.14 3ekjA1 LYS 122 HD3 -0.67 0.10 0.10 -0.04 1.68 1.17 3ekjA1 LYS 122 HE2 -1.46 -0.08 -0.01 -0.04 2.99 1.40 3ekjA1 LYS 122 HE3 -0.56 -0.02 0.04 -0.04 2.99 2.41 3ekjA1 ASP 123 H 0.43 0.18 0.08 -0.55 8.40 8.54 3ekjA1 ASP 123 HA 0.01 0.16 0.71 -0.75 4.63 4.76 3ekjA1 ASP 123 HB2 -0.08 0.04 0.05 -0.04 2.71 2.68 3ekjA1 ASP 123 HB3 -0.34 0.03 0.16 -0.04 2.70 2.51 3ekjA1 PRO 124 HA 0.03 0.19 -0.07 -0.51 4.44 4.08 3ekjA1 PRO 124 HB2 -0.00 0.03 0.09 -0.04 2.28 2.37 3ekjA1 PRO 124 HB3 0.01 0.04 0.04 -0.04 2.02 2.07 3ekjA1 PRO 124 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 3ekjA1 PRO 124 HG3 0.01 0.06 0.10 -0.04 2.03 2.15 3ekjA1 PRO 124 HD2 -0.02 0.05 0.11 -0.04 3.68 3.78 3ekjA1 PRO 124 HD3 -0.00 0.13 0.29 -0.04 3.65 4.03 3ekjA1 ASN 125 H -0.05 0.01 -0.48 -0.55 8.53 7.46 3ekjA1 ASN 125 HA -0.03 0.25 0.94 -0.75 4.76 5.17 3ekjA1 ASN 125 HB2 -0.05 -0.03 -0.02 -0.04 2.88 2.73 3ekjA1 ASN 125 HB3 -0.04 -0.00 0.12 -0.04 2.79 2.82 3ekjA1 ASN 125 HD21 -0.02 0.01 -0.04 -0.04 7.03 6.93 3ekjA1 ASN 125 HD22 -0.03 -0.01 -0.03 -0.04 7.74 7.63 3ekjA1 GLU 126 H -0.12 0.52 -0.08 -0.55 8.60 8.37 3ekjA1 GLU 126 HA -0.11 0.03 0.76 -0.75 4.29 4.21 3ekjA1 GLU 126 HB2 -0.35 -0.08 0.02 -0.04 2.09 1.64 3ekjA1 GLU 126 HB3 -0.79 0.11 0.19 -0.04 1.99 1.45 3ekjA1 GLU 126 HG2 -0.67 -0.02 -0.11 -0.04 2.34 1.50 3ekjA1 GLU 126 HG3 -0.17 0.11 -0.24 -0.04 2.34 2.00 3ekjA1 LYS 127 H -0.03 0.13 0.16 -0.55 8.42 8.12 3ekjA1 LYS 127 HA 0.03 0.15 0.54 -0.75 4.32 4.29 3ekjA1 LYS 127 HB2 0.00 -0.04 0.10 -0.04 1.87 1.89 3ekjA1 LYS 127 HB3 0.01 -0.00 0.03 -0.04 1.79 1.79 3ekjA1 LYS 127 HG2 0.01 0.02 -0.00 -0.04 1.46 1.44 3ekjA1 LYS 127 HG3 -0.00 0.04 -0.10 -0.04 1.46 1.36 3ekjA1 LYS 127 HD2 0.00 -0.02 0.00 -0.04 1.69 1.63 3ekjA1 LYS 127 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3ekjA1 LYS 127 HE2 -0.01 0.05 0.01 -0.04 2.99 3.01 3ekjA1 LYS 127 HE3 -0.00 -0.02 0.02 -0.04 2.99 2.95 3ekjA1 ARG 128 H 0.02 -0.07 -0.09 -0.55 8.46 7.77 3ekjA1 ARG 128 HA 0.08 0.12 0.62 -0.75 4.34 4.41 3ekjA1 ARG 128 HB2 0.07 -0.05 -0.00 -0.04 1.90 1.87 3ekjA1 ARG 128 HB3 0.12 0.07 0.15 -0.04 1.80 2.10 3ekjA1 ARG 128 HG2 0.05 0.06 0.03 -0.04 1.67 1.77 3ekjA1 ARG 128 HG3 0.03 -0.10 0.02 -0.04 1.67 1.57 3ekjA1 ARG 128 HD2 0.06 0.05 -0.01 -0.04 3.22 3.28 3ekjA1 ARG 128 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 3ekjA1 ASP 129 H 0.15 0.17 0.21 -0.55 8.40 8.39 3ekjA1 ASP 129 HA 0.15 0.11 0.65 -0.75 4.63 4.78 3ekjA1 ASP 129 HB2 0.12 0.06 0.24 -0.04 2.71 3.10 3ekjA1 ASP 129 HB3 0.26 -0.01 0.29 -0.04 2.70 3.20 3ekjA1 HIS 130 H -0.19 0.26 0.26 -0.55 8.41 8.20 3ekjA1 HIS 130 HA -0.18 0.17 0.88 -0.75 4.63 4.75 3ekjA1 HIS 130 HB2 -0.12 0.06 0.08 -0.04 3.26 3.24 3ekjA1 HIS 130 HB3 -0.01 -0.02 -0.51 -0.04 3.20 2.62 3ekjA1 HIS 130 HD2 -0.12 -0.04 -0.21 -0.04 6.97 6.56 3ekjA1 HIS 130 HE1 -0.05 0.22 0.07 -0.04 7.75 7.94 3ekjA1 MET 131 H -0.42 0.56 0.38 -0.55 8.47 8.45 3ekjA1 MET 131 HA -0.36 0.22 0.96 -0.75 4.52 4.59 3ekjA1 MET 131 HB2 -1.62 -0.02 -0.12 -0.04 2.15 0.35 3ekjA1 MET 131 HB3 -0.47 -0.05 0.07 -0.04 2.03 1.54 3ekjA1 MET 131 HG2 -0.05 0.05 -0.36 -0.04 2.63 2.24 3ekjA1 MET 131 HG3 -0.11 0.02 0.01 -0.04 2.56 2.44 3ekjA1 MET 131 HE3 -0.24 -0.00 -0.20 -0.04 2.10 1.61 3ekjA1 VAL 132 H 0.02 0.70 0.34 -0.55 8.24 8.75 3ekjA1 VAL 132 HA -0.02 0.21 1.09 -0.75 4.13 4.66 3ekjA1 VAL 132 HB 0.04 -0.07 -0.14 -0.04 2.12 1.91 3ekjA1 VAL 132 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.77 3ekjA1 VAL 132 HG23 0.03 -0.02 -0.09 -0.04 0.95 0.83 3ekjA1 LEU 133 H -0.02 0.57 0.32 -0.55 8.37 8.69 3ekjA1 LEU 133 HA -0.01 0.33 1.17 -0.75 4.35 5.09 3ekjA1 LEU 133 HB2 0.15 -0.06 -0.23 -0.04 1.64 1.46 3ekjA1 LEU 133 HB3 0.22 0.05 0.02 -0.04 1.64 1.89 3ekjA1 LEU 133 HG 0.04 -0.00 -0.42 -0.04 1.64 1.22 3ekjA1 LEU 133 HD13 -0.02 0.02 -0.06 -0.04 0.93 0.83 3ekjA1 LEU 133 HD23 0.14 -0.01 -0.20 -0.04 0.89 0.78 3ekjA1 LEU 134 H -0.04 0.77 0.43 -0.55 8.37 8.98 3ekjA1 LEU 134 HA -0.17 0.31 1.04 -0.75 4.35 4.79 3ekjA1 LEU 134 HB2 -0.02 -0.09 -0.02 -0.04 1.64 1.46 3ekjA1 LEU 134 HB3 -0.01 -0.05 0.03 -0.04 1.64 1.57 3ekjA1 LEU 134 HG -0.18 0.04 -0.11 -0.04 1.64 1.36 3ekjA1 LEU 134 HD13 -0.12 0.07 0.11 -0.04 0.93 0.96 3ekjA1 LEU 134 HD23 0.15 -0.03 -0.09 -0.04 0.89 0.89 3ekjA1 GLU 135 H -0.52 0.46 0.34 -0.55 8.60 8.34 3ekjA1 GLU 135 HA -0.21 0.35 0.97 -0.75 4.29 4.66 3ekjA1 GLU 135 HB2 -0.10 -0.06 -0.44 -0.04 2.09 1.45 3ekjA1 GLU 135 HB3 -0.16 -0.03 -0.07 -0.04 1.99 1.69 3ekjA1 GLU 135 HG2 -0.07 -0.01 -0.25 -0.04 2.34 1.98 3ekjA1 GLU 135 HG3 -0.06 0.20 0.02 -0.04 2.34 2.46 3ekjA1 PHE 136 H 0.01 0.51 0.34 -0.55 8.34 8.65 3ekjA1 PHE 136 HA 0.05 0.55 0.99 -0.75 4.62 5.46 3ekjA1 PHE 136 HB2 -0.03 -0.07 0.11 -0.04 3.15 3.12 3ekjA1 PHE 136 HB3 0.01 0.02 -0.00 -0.04 3.06 3.05 3ekjA1 PHE 136 HD2 0.10 0.08 -0.18 -0.04 7.28 7.24 3ekjA1 PHE 136 HE2 0.16 -0.03 -0.17 -0.04 7.38 7.30 3ekjA1 PHE 136 HZ 0.14 -0.06 -0.13 -0.04 7.32 7.22 3ekjA1 VAL 137 H 0.12 0.51 0.36 -0.55 8.24 8.68 3ekjA1 VAL 137 HA -0.00 0.36 1.12 -0.75 4.13 4.85 3ekjA1 VAL 137 HB 0.00 0.04 0.03 -0.04 2.12 2.15 3ekjA1 VAL 137 HG13 -0.09 -0.03 -0.22 -0.04 0.97 0.58 3ekjA1 VAL 137 HG23 -0.04 -0.02 -0.32 -0.04 0.95 0.54 3ekjA1 THR 138 H -0.08 0.55 0.34 -0.55 8.28 8.54 3ekjA1 THR 138 HA -0.11 0.22 0.96 -0.75 4.39 4.70 3ekjA1 THR 138 HB -0.11 -0.05 0.07 -0.04 4.32 4.18 3ekjA1 THR 138 HG23 -0.09 0.08 0.06 -0.04 1.22 1.23 3ekjA1 ALA 139 H -0.39 0.48 0.20 -0.55 8.40 8.14 3ekjA1 ALA 139 HA -0.39 0.17 0.74 -0.75 4.34 4.11 3ekjA1 ALA 139 HB3 -0.98 -0.03 0.08 -0.04 1.41 0.44 3ekjA1 ALA 140 H -0.44 0.53 0.47 -0.55 8.40 8.42 3ekjA1 ALA 140 HA -0.21 0.14 0.63 -0.75 4.34 4.15 3ekjA1 ALA 140 HB3 -0.62 0.00 -0.06 -0.04 1.41 0.70 3ekjA1 GLY 141 H -0.00 0.22 0.08 -0.55 8.43 8.19 3ekjA1 GLY 141 HA2 0.25 0.02 0.39 -0.51 4.01 4.16 3ekjA1 GLY 141 HA3 0.18 0.09 0.93 -0.51 4.01 4.70 3ekjA1 ILE 142 H 0.03 0.20 0.04 -0.55 8.25 7.97 3ekjA1 ILE 142 HA 0.05 -0.03 0.37 -0.75 4.18 3.82 3ekjA1 ILE 142 HB -0.08 -0.03 0.01 -0.04 1.89 1.76 3ekjA1 ILE 142 HG12 -0.08 -0.02 0.06 -0.04 1.49 1.42 3ekjA1 ILE 142 HG13 -0.04 0.07 0.16 -0.04 1.21 1.35 3ekjA1 ILE 142 HG23 0.06 0.01 -0.16 -0.04 0.93 0.79 3ekjA1 ILE 142 HD13 -0.71 -0.01 -0.03 -0.04 0.88 0.09 3ekjA1 THR 143 H 0.07 0.05 0.19 -0.55 8.28 8.04 3ekjA1 THR 143 HA 0.04 0.22 0.59 -0.75 4.39 4.48 3ekjA1 THR 143 HB -0.00 -0.08 0.10 -0.04 4.32 4.30 3ekjA1 THR 143 HG23 0.04 0.08 0.01 -0.04 1.22 1.31 3ekjA1 LEU 144 H -0.10 0.18 0.07 -0.55 8.37 7.97 3ekjA1 LEU 144 HA -0.11 0.05 0.22 -0.75 4.35 3.75 3ekjA1 LEU 144 HB2 -0.01 0.09 -0.22 -0.04 1.64 1.47 3ekjA1 LEU 144 HB3 -0.02 0.03 0.15 -0.04 1.64 1.76 3ekjA1 LEU 144 HG -0.02 -0.02 0.01 -0.04 1.64 1.57 3ekjA1 LEU 144 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 3ekjA1 LEU 144 HD23 -0.02 -0.00 0.04 -0.04 0.89 0.87 3ekjA1 SER 157 HA -0.02 -0.04 0.15 -0.75 4.49 3.83 3ekjA1 SER 157 HB2 -0.00 0.13 0.14 -0.04 3.95 4.17 3ekjA1 SER 157 HB3 -0.05 -0.15 0.09 -0.04 3.93 3.78 3ekjA1 MET 158 H -0.04 0.38 0.13 -0.55 8.47 8.39 3ekjA1 MET 158 HA -0.03 0.13 0.65 -0.75 4.52 4.52 3ekjA1 MET 158 HB2 -0.08 -0.10 -0.23 -0.04 2.15 1.70 3ekjA1 MET 158 HB3 -0.06 -0.03 -0.29 -0.04 2.03 1.61 3ekjA1 MET 158 HG2 -0.03 0.03 0.03 -0.04 2.63 2.62 3ekjA1 MET 158 HG3 -0.05 0.04 -0.18 -0.04 2.56 2.33 3ekjA1 MET 158 HE3 -0.03 -0.00 -0.09 -0.04 2.10 1.94 3ekjA1 VAL 159 H -0.02 0.28 0.02 -0.55 8.24 7.96 3ekjA1 VAL 159 HA -0.04 0.15 0.71 -0.75 4.13 4.20 3ekjA1 VAL 159 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 3ekjA1 VAL 159 HG13 0.00 0.04 -0.08 -0.04 0.97 0.89 3ekjA1 VAL 159 HG23 -0.01 -0.00 -0.20 -0.04 0.95 0.70 3ekjA1 SER 160 H -0.05 0.20 0.04 -0.55 8.46 8.09 3ekjA1 SER 160 HA -0.03 0.10 0.51 -0.75 4.49 4.32 3ekjA1 SER 160 HB2 -0.03 0.07 0.20 -0.04 3.95 4.14 3ekjA1 SER 160 HB3 -0.06 0.12 0.15 -0.04 3.93 4.10 3ekjA1 LYS 161 H -0.01 0.20 0.22 -0.55 8.42 8.27 3ekjA1 LYS 161 HA -0.01 0.11 0.53 -0.75 4.32 4.20 3ekjA1 LYS 161 HB2 -0.01 0.01 0.19 -0.04 1.87 2.02 3ekjA1 LYS 161 HB3 -0.01 0.08 0.12 -0.04 1.79 1.94 3ekjA1 LYS 161 HG2 -0.02 0.02 0.02 -0.04 1.46 1.43 3ekjA1 LYS 161 HG3 -0.02 -0.01 0.14 -0.04 1.46 1.53 3ekjA1 LYS 161 HD2 -0.01 0.01 0.06 -0.04 1.69 1.71 3ekjA1 LYS 161 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 3ekjA1 LYS 161 HE2 -0.01 -0.00 0.04 -0.04 2.99 2.98 3ekjA1 LYS 161 HE3 -0.01 0.01 0.05 -0.04 2.99 3.00 3ekjA1 GLY 162 H 0.00 0.05 -0.14 -0.55 8.43 7.79 3ekjA1 GLY 162 HA2 0.02 0.07 0.44 -0.51 4.01 4.03 3ekjA1 GLY 162 HA3 0.06 0.39 0.35 -0.51 4.01 4.30 3ekjA1 GLU 163 H 0.04 0.15 -0.48 -0.55 8.60 7.76 3ekjA1 GLU 163 HA 0.21 0.06 0.31 -0.75 4.29 4.12 3ekjA1 GLU 163 HB2 0.00 -0.10 0.04 -0.04 2.09 2.00 3ekjA1 GLU 163 HB3 0.03 0.14 -0.05 -0.04 1.99 2.06 3ekjA1 GLU 163 HG2 0.06 0.02 -0.03 -0.04 2.34 2.35 3ekjA1 GLU 163 HG3 0.09 0.00 0.10 -0.04 2.34 2.48 3ekjA1 GLU 164 H 0.03 0.31 -0.65 -0.55 8.60 7.75 3ekjA1 GLU 164 HA 0.03 0.08 0.59 -0.75 4.29 4.24 3ekjA1 GLU 164 HB2 -0.04 0.10 0.12 -0.04 2.09 2.23 3ekjA1 GLU 164 HB3 -0.03 -0.05 -0.01 -0.04 1.99 1.87 3ekjA1 GLU 164 HG2 -0.01 0.15 0.09 -0.04 2.34 2.53 3ekjA1 GLU 164 HG3 -0.01 -0.05 0.04 -0.04 2.34 2.27 3ekjA1 LEU 165 H -0.08 0.28 -0.04 -0.55 8.37 7.99 3ekjA1 LEU 165 HA -0.24 0.01 0.37 -0.75 4.35 3.73 3ekjA1 LEU 165 HB2 -0.46 0.14 0.01 -0.04 1.64 1.29 3ekjA1 LEU 165 HB3 -0.87 -0.03 0.03 -0.04 1.64 0.72 3ekjA1 LEU 165 HG -0.19 0.06 0.12 -0.04 1.64 1.59 3ekjA1 LEU 165 HD13 -0.54 -0.00 -0.08 -0.04 0.93 0.27 3ekjA1 LEU 165 HD23 -0.35 -0.02 0.01 -0.04 0.89 0.49 3ekjA1 PHE 166 H 0.13 0.19 -0.86 -0.55 8.34 7.25 3ekjA1 PHE 166 HA 0.12 0.15 0.57 -0.75 4.62 4.71 3ekjA1 PHE 166 HB2 0.02 0.08 -0.02 -0.04 3.15 3.20 3ekjA1 PHE 166 HB3 0.04 -0.06 0.10 -0.04 3.06 3.10 3ekjA1 PHE 166 HD2 -0.11 0.04 -0.10 -0.04 7.28 7.07 3ekjA1 PHE 166 HE2 -0.38 -0.01 -0.16 -0.04 7.38 6.79 3ekjA1 PHE 166 HZ 0.01 -0.04 -0.17 -0.04 7.32 7.07 3ekjA1 THR 167 H 0.07 0.51 -0.20 -0.55 8.28 8.11 3ekjA1 THR 167 HA 0.12 0.03 0.22 -0.75 4.39 4.01 3ekjA1 THR 167 HB 0.06 -0.04 0.08 -0.04 4.32 4.37 3ekjA1 THR 167 HG23 0.06 0.01 0.16 -0.04 1.22 1.40 3ekjA1 GLY 168 H 0.07 0.07 -0.25 -0.55 8.43 7.78 3ekjA1 GLY 168 HA2 0.09 0.14 0.53 -0.51 4.01 4.26 3ekjA1 GLY 168 HA3 0.06 -0.06 0.34 -0.51 4.01 3.85 3ekjA1 VAL 169 H 0.06 0.12 0.15 -0.55 8.24 8.02 3ekjA1 VAL 169 HA 0.12 0.31 1.06 -0.75 4.13 4.87 3ekjA1 VAL 169 HB 0.03 -0.06 0.16 -0.04 2.12 2.21 3ekjA1 VAL 169 HG13 0.01 -0.00 -0.20 -0.04 0.97 0.74 3ekjA1 VAL 169 HG23 0.04 -0.01 -0.06 -0.04 0.95 0.87 3ekjA1 VAL 170 H 0.16 0.65 0.35 -0.55 8.24 8.85 3ekjA1 VAL 170 HA 0.10 0.21 0.87 -0.75 4.13 4.56 3ekjA1 VAL 170 HB 0.44 -0.05 0.12 -0.04 2.12 2.58 3ekjA1 VAL 170 HG13 0.15 0.03 -0.11 -0.04 0.97 1.00 3ekjA1 VAL 170 HG23 0.09 -0.01 -0.12 -0.04 0.95 0.87 3ekjA1 PRO 171 HA -0.04 0.12 0.87 -0.51 4.44 4.88 3ekjA1 PRO 171 HB2 -0.02 0.03 0.05 -0.04 2.28 2.30 3ekjA1 PRO 171 HB3 -0.01 -0.01 0.18 -0.04 2.02 2.14 3ekjA1 PRO 171 HG2 0.02 -0.02 0.10 -0.04 2.03 2.10 3ekjA1 PRO 171 HG3 0.02 -0.03 0.12 -0.04 2.03 2.09 3ekjA1 PRO 171 HD2 0.08 0.32 0.45 -0.04 3.68 4.49 3ekjA1 PRO 171 HD3 0.04 0.14 0.33 -0.04 3.65 4.12 3ekjA1 ILE 172 H -0.08 0.40 0.10 -0.55 8.25 8.12 3ekjA1 ILE 172 HA -0.03 0.28 0.87 -0.75 4.18 4.54 3ekjA1 ILE 172 HB -0.13 -0.13 -0.19 -0.04 1.89 1.40 3ekjA1 ILE 172 HG12 -0.10 0.05 -0.26 -0.04 1.49 1.14 3ekjA1 ILE 172 HG13 -0.23 -0.09 -0.21 -0.04 1.21 0.64 3ekjA1 ILE 172 HG23 -0.01 0.02 -0.23 -0.04 0.93 0.67 3ekjA1 ILE 172 HD13 -0.68 0.01 -0.30 -0.04 0.88 -0.13 3ekjA1 LEU 173 H -0.03 0.71 0.33 -0.55 8.37 8.83 3ekjA1 LEU 173 HA -0.03 0.17 0.76 -0.75 4.35 4.50 3ekjA1 LEU 173 HB2 -0.02 -0.01 0.16 -0.04 1.64 1.73 3ekjA1 LEU 173 HB3 -0.02 -0.00 0.06 -0.04 1.64 1.64 3ekjA1 LEU 173 HG 0.01 0.07 -0.33 -0.04 1.64 1.35 3ekjA1 LEU 173 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 3ekjA1 LEU 173 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.76 3ekjA1 VAL 174 H 0.02 0.84 0.41 -0.55 8.24 8.97 3ekjA1 VAL 174 HA 0.06 0.27 1.13 -0.75 4.13 4.84 3ekjA1 VAL 174 HB 0.28 -0.16 -0.03 -0.04 2.12 2.17 3ekjA1 VAL 174 HG13 0.16 0.02 -0.12 -0.04 0.97 0.99 3ekjA1 VAL 174 HG23 0.16 0.01 -0.26 -0.04 0.95 0.82 3ekjA1 GLU 175 H 0.06 0.71 0.39 -0.55 8.60 9.22 3ekjA1 GLU 175 HA 0.07 0.17 1.07 -0.75 4.29 4.84 3ekjA1 GLU 175 HB2 0.03 -0.02 -0.04 -0.04 2.09 2.02 3ekjA1 GLU 175 HB3 0.02 -0.04 0.10 -0.04 1.99 2.02 3ekjA1 GLU 175 HG2 0.02 -0.04 0.00 -0.04 2.34 2.28 3ekjA1 GLU 175 HG3 0.03 0.04 0.12 -0.04 2.34 2.50 3ekjA1 LEU 176 H 0.05 0.66 0.32 -0.55 8.37 8.86 3ekjA1 LEU 176 HA -0.02 0.32 1.08 -0.75 4.35 4.98 3ekjA1 LEU 176 HB2 0.03 0.06 -0.18 -0.04 1.64 1.51 3ekjA1 LEU 176 HB3 0.03 -0.15 0.05 -0.04 1.64 1.53 3ekjA1 LEU 176 HG -0.08 0.05 -0.15 -0.04 1.64 1.42 3ekjA1 LEU 176 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.63 3ekjA1 LEU 176 HD23 -0.26 -0.03 -0.63 -0.04 0.89 -0.07 3ekjA1 ASP 177 H -0.10 0.53 0.40 -0.55 8.40 8.69 3ekjA1 ASP 177 HA -0.21 0.22 1.08 -0.75 4.63 4.96 3ekjA1 ASP 177 HB2 -0.09 0.02 0.23 -0.04 2.71 2.83 3ekjA1 ASP 177 HB3 -0.13 -0.02 0.05 -0.04 2.70 2.56 3ekjA1 GLY 178 H -0.51 0.48 0.39 -0.55 8.43 8.25 3ekjA1 GLY 178 HA2 -0.31 0.39 1.00 -0.51 4.01 4.58 3ekjA1 GLY 178 HA3 -0.86 -0.04 0.21 -0.51 4.01 2.81 3ekjA1 ASP 179 H -0.13 0.47 0.25 -0.55 8.40 8.45 3ekjA1 ASP 179 HA 0.04 0.30 0.33 -0.75 4.63 4.54 3ekjA1 ASP 179 HB2 -0.03 0.06 -0.05 -0.04 2.71 2.65 3ekjA1 ASP 179 HB3 -0.02 0.02 0.17 -0.04 2.70 2.82 3ekjA1 VAL 180 H 0.22 0.58 -0.02 -0.55 8.24 8.47 3ekjA1 VAL 180 HA 0.11 0.16 1.11 -0.75 4.13 4.76 3ekjA1 VAL 180 HB -0.02 0.11 0.05 -0.04 2.12 2.22 3ekjA1 VAL 180 HG13 -0.22 -0.02 -0.24 -0.04 0.97 0.45 3ekjA1 VAL 180 HG23 -0.02 -0.02 -0.14 -0.04 0.95 0.73 3ekjA1 ASN 181 H 0.16 0.84 0.27 -0.55 8.53 9.26 3ekjA1 ASN 181 HA 0.14 -0.03 0.39 -0.75 4.76 4.51 3ekjA1 ASN 181 HB2 0.16 0.10 -0.38 -0.04 2.88 2.72 3ekjA1 ASN 181 HB3 0.22 0.06 0.23 -0.04 2.79 3.26 3ekjA1 ASN 181 HD21 0.16 0.38 0.12 -0.04 7.03 7.66 3ekjA1 ASN 181 HD22 0.13 0.04 0.01 -0.04 7.74 7.88 3ekjA1 GLY 182 H 0.08 0.08 -0.31 -0.55 8.43 7.74 3ekjA1 GLY 182 HA2 0.02 -0.02 0.24 -0.51 4.01 3.75 3ekjA1 GLY 182 HA3 -0.01 0.11 0.47 -0.51 4.01 4.07 3ekjA1 HIS 183 H 0.23 0.62 -0.61 -0.55 8.41 8.11 3ekjA1 HIS 183 HA 0.03 0.08 0.64 -0.75 4.63 4.63 3ekjA1 HIS 183 HB2 0.00 0.03 0.21 -0.04 3.26 3.47 3ekjA1 HIS 183 HB3 -0.00 0.03 0.04 -0.04 3.20 3.23 3ekjA1 HIS 183 HD2 0.00 0.12 0.07 -0.04 6.97 7.12 3ekjA1 HIS 183 HE1 -0.02 -0.02 0.02 -0.04 7.75 7.69 3ekjA1 LYS 184 H 0.06 0.18 0.21 -0.55 8.42 8.31 3ekjA1 LYS 184 HA 0.03 0.23 0.73 -0.75 4.32 4.57 3ekjA1 LYS 184 HB2 0.03 -0.02 0.12 -0.04 1.87 1.96 3ekjA1 LYS 184 HB3 -0.01 -0.01 0.10 -0.04 1.79 1.82 3ekjA1 LYS 184 HG2 0.00 -0.07 -0.04 -0.04 1.46 1.32 3ekjA1 LYS 184 HG3 0.00 0.04 0.09 -0.04 1.46 1.55 3ekjA1 LYS 184 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 3ekjA1 LYS 184 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.60 3ekjA1 LYS 184 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 3ekjA1 LYS 184 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.91 3ekjA1 PHE 185 H -0.26 0.55 0.45 -0.55 8.34 8.53 3ekjA1 PHE 185 HA -0.03 0.04 0.32 -0.75 4.62 4.20 3ekjA1 PHE 185 HB2 -0.08 -0.14 -0.01 -0.04 3.15 2.88 3ekjA1 PHE 185 HB3 -0.06 0.27 -0.01 -0.04 3.06 3.22 3ekjA1 PHE 185 HD2 -0.12 0.11 -0.41 -0.04 7.28 6.82 3ekjA1 PHE 185 HE2 -0.21 -0.06 -0.25 -0.04 7.38 6.82 3ekjA1 PHE 185 HZ -0.31 -0.03 -0.25 -0.04 7.32 6.70 3ekjA1 SER 186 H 0.16 0.13 0.10 -0.55 8.46 8.30 3ekjA1 SER 186 HA -0.10 0.40 1.13 -0.75 4.49 5.17 3ekjA1 SER 186 HB2 0.04 -0.12 0.10 -0.04 3.95 3.93 3ekjA1 SER 186 HB3 0.02 0.13 0.04 -0.04 3.93 4.07 3ekjA1 VAL 187 H 0.05 0.29 0.24 -0.55 8.24 8.27 3ekjA1 VAL 187 HA 0.24 0.19 1.07 -0.75 4.13 4.88 3ekjA1 VAL 187 HB 0.15 -0.02 0.02 -0.04 2.12 2.23 3ekjA1 VAL 187 HG13 0.47 0.02 -0.18 -0.04 0.97 1.23 3ekjA1 VAL 187 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.80 3ekjA1 SER 188 H 0.28 0.73 0.46 -0.55 8.46 9.39 3ekjA1 SER 188 HA 0.14 0.27 0.83 -0.75 4.49 4.97 3ekjA1 SER 188 HB2 0.09 0.01 -0.03 -0.04 3.95 3.98 3ekjA1 SER 188 HB3 0.11 -0.06 0.15 -0.04 3.93 4.09 3ekjA1 GLY 189 H 0.09 0.64 0.40 -0.55 8.43 9.03 3ekjA1 GLY 189 HA2 -0.11 0.22 1.17 -0.51 4.01 4.78 3ekjA1 GLY 189 HA3 -0.07 -0.01 0.24 -0.51 4.01 3.66 3ekjA1 GLU 190 H -0.27 0.54 0.46 -0.55 8.60 8.78 3ekjA1 GLU 190 HA -0.12 0.27 0.87 -0.75 4.29 4.55 3ekjA1 GLU 190 HB2 -0.08 0.07 0.26 -0.04 2.09 2.30 3ekjA1 GLU 190 HB3 -0.06 -0.01 0.06 -0.04 1.99 1.93 3ekjA1 GLU 190 HG2 -0.07 -0.03 0.03 -0.04 2.34 2.22 3ekjA1 GLU 190 HG3 -0.13 -0.05 0.11 -0.04 2.34 2.23 3ekjA1 GLY 191 H -0.12 0.51 0.37 -0.55 8.43 8.65 3ekjA1 GLY 191 HA2 -0.13 -0.03 0.53 -0.51 4.01 3.87 3ekjA1 GLY 191 HA3 -0.18 0.19 0.79 -0.51 4.01 4.29 3ekjA1 GLU 192 H -0.17 0.79 0.46 -0.55 8.60 9.14 3ekjA1 GLU 192 HA -0.12 0.11 1.01 -0.75 4.29 4.54 3ekjA1 GLU 192 HB2 -0.09 -0.07 -0.00 -0.04 2.09 1.88 3ekjA1 GLU 192 HB3 -0.08 0.04 -0.21 -0.04 1.99 1.70 3ekjA1 GLU 192 HG2 -0.03 0.04 -0.14 -0.04 2.34 2.16 3ekjA1 GLU 192 HG3 -0.06 0.06 -0.16 -0.04 2.34 2.14 3ekjA1 GLY 193 H -0.19 0.84 0.41 -0.55 8.43 8.95 3ekjA1 GLY 193 HA2 -0.37 0.29 1.05 -0.51 4.01 4.47 3ekjA1 GLY 193 HA3 -1.25 0.00 0.37 -0.51 4.01 2.62 3ekjA1 ASP 194 H 0.07 0.78 0.21 -0.55 8.40 8.90 3ekjA1 ASP 194 HA 0.22 0.33 0.97 -0.75 4.63 5.39 3ekjA1 ASP 194 HB2 0.06 -0.00 -0.14 -0.04 2.71 2.59 3ekjA1 ASP 194 HB3 0.13 -0.08 0.19 -0.04 2.70 2.91 3ekjA1 ALA 195 H 0.39 0.40 0.12 -0.55 8.40 8.76 3ekjA1 ALA 195 HA 0.29 0.11 0.19 -0.75 4.34 4.18 3ekjA1 ALA 195 HB3 0.23 0.09 0.13 -0.04 1.41 1.81 3ekjA1 THR 196 H 0.21 0.26 -0.09 -0.55 8.28 8.11 3ekjA1 THR 196 HA 0.06 0.06 0.40 -0.75 4.39 4.16 3ekjA1 THR 196 HB -0.02 0.01 -0.04 -0.04 4.32 4.23 3ekjA1 THR 196 HG23 0.08 0.00 0.12 -0.04 1.22 1.38 3ekjA1 TYR 197 H 0.29 0.34 -0.32 -0.55 8.29 8.04 3ekjA1 TYR 197 HA 0.13 0.10 0.91 -0.75 4.56 4.95 3ekjA1 TYR 197 HB2 0.09 0.03 0.11 -0.04 3.06 3.24 3ekjA1 TYR 197 HB3 0.12 -0.07 0.07 -0.04 2.98 3.06 3ekjA1 TYR 197 HD2 -0.16 -0.04 -0.05 -0.04 7.15 6.87 3ekjA1 TYR 197 HE2 0.02 0.02 -0.05 -0.04 6.85 6.80 3ekjA1 GLY 198 H 0.22 0.27 -0.02 -0.55 8.43 8.35 3ekjA1 GLY 198 HA2 0.17 0.30 0.30 -0.51 4.01 4.27 3ekjA1 GLY 198 HA3 0.17 0.04 0.64 -0.51 4.01 4.35 3ekjA1 LYS 199 H 0.23 0.29 0.02 -0.55 8.42 8.40 3ekjA1 LYS 199 HA -0.07 0.36 0.73 -0.75 4.32 4.59 3ekjA1 LYS 199 HB2 0.42 0.03 -0.11 -0.04 1.87 2.17 3ekjA1 LYS 199 HB3 0.16 -0.07 0.08 -0.04 1.79 1.92 3ekjA1 LYS 199 HG2 -0.04 -0.04 -0.31 -0.04 1.46 1.03 3ekjA1 LYS 199 HG3 -0.07 0.04 -0.05 -0.04 1.46 1.35 3ekjA1 LYS 199 HD2 0.30 0.01 -0.09 -0.04 1.69 1.87 3ekjA1 LYS 199 HD3 0.04 -0.02 -0.09 -0.04 1.68 1.56 3ekjA1 LYS 199 HE2 0.01 -0.02 -0.13 -0.04 2.99 2.80 3ekjA1 LYS 199 HE3 0.12 0.00 -0.11 -0.04 2.99 2.95 3ekjA1 LEU 200 H -0.32 0.60 0.40 -0.55 8.37 8.50 3ekjA1 LEU 200 HA -0.23 0.25 0.97 -0.75 4.35 4.59 3ekjA1 LEU 200 HB2 -0.17 -0.06 0.08 -0.04 1.64 1.45 3ekjA1 LEU 200 HB3 -0.15 -0.01 -0.15 -0.04 1.64 1.29 3ekjA1 LEU 200 HG -0.09 0.04 -0.34 -0.04 1.64 1.20 3ekjA1 LEU 200 HD13 -0.02 0.01 -0.24 -0.04 0.93 0.63 3ekjA1 LEU 200 HD23 -0.50 0.00 -0.04 -0.04 0.89 0.32 3ekjA1 THR 201 H -0.16 0.58 0.30 -0.55 8.28 8.45 3ekjA1 THR 201 HA -0.13 0.35 0.78 -0.75 4.39 4.63 3ekjA1 THR 201 HB -0.10 -0.04 -0.05 -0.04 4.32 4.09 3ekjA1 THR 201 HG23 -0.07 0.00 0.05 -0.04 1.22 1.16 3ekjA1 LEU 202 H -0.13 0.51 0.30 -0.55 8.37 8.50 3ekjA1 LEU 202 HA -0.26 0.18 0.97 -0.75 4.35 4.49 3ekjA1 LEU 202 HB2 -0.14 0.01 -0.15 -0.04 1.64 1.31 3ekjA1 LEU 202 HB3 -0.76 0.02 -0.24 -0.04 1.64 0.63 3ekjA1 LEU 202 HG -0.19 0.07 -0.49 -0.04 1.64 0.99 3ekjA1 LEU 202 HD13 0.01 0.01 -0.30 -0.04 0.93 0.61 3ekjA1 LEU 202 HD23 -0.22 -0.02 -0.54 -0.04 0.89 0.07 3ekjA1 LYS 203 H -0.35 0.76 0.48 -0.55 8.42 8.75 3ekjA1 LYS 203 HA -0.18 0.25 1.19 -0.75 4.32 4.83 3ekjA1 LYS 203 HB2 -0.14 -0.05 0.08 -0.04 1.87 1.72 3ekjA1 LYS 203 HB3 -0.16 -0.01 0.16 -0.04 1.79 1.74 3ekjA1 LYS 203 HG2 -0.08 0.05 -0.08 -0.04 1.46 1.31 3ekjA1 LYS 203 HG3 -0.07 -0.07 -0.01 -0.04 1.46 1.27 3ekjA1 LYS 203 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.50 3ekjA1 LYS 203 HD3 -0.10 0.00 -0.10 -0.04 1.68 1.44 3ekjA1 LYS 203 HE2 -0.19 0.02 -0.11 -0.04 2.99 2.68 3ekjA1 LYS 203 HE3 -0.24 -0.05 -0.06 -0.04 2.99 2.59 3ekjA1 PHE 204 H -0.03 0.63 0.41 -0.55 8.34 8.80 3ekjA1 PHE 204 HA 0.03 0.26 1.26 -0.75 4.62 5.42 3ekjA1 PHE 204 HB2 -0.39 -0.10 0.13 -0.04 3.15 2.75 3ekjA1 PHE 204 HB3 0.21 0.01 -0.09 -0.04 3.06 3.15 3ekjA1 PHE 204 HD2 0.01 0.04 -0.21 -0.04 7.28 7.08 3ekjA1 PHE 204 HE2 0.02 0.03 -0.22 -0.04 7.38 7.17 3ekjA1 PHE 204 HZ 0.02 0.07 -0.24 -0.04 7.32 7.14 3ekjA1 ILE 205 H 0.22 0.77 0.49 -0.55 8.25 9.17 3ekjA1 ILE 205 HA 0.25 0.25 1.07 -0.75 4.18 4.99 3ekjA1 ILE 205 HB 0.12 0.01 0.15 -0.04 1.89 2.14 3ekjA1 ILE 205 HG12 0.03 -0.01 -0.11 -0.04 1.49 1.35 3ekjA1 ILE 205 HG13 0.03 -0.01 -0.04 -0.04 1.21 1.15 3ekjA1 ILE 205 HG23 0.13 -0.02 -0.24 -0.04 0.93 0.75 3ekjA1 ILE 205 HD13 0.06 0.04 -0.15 -0.04 0.88 0.78 3ekjA1 CYS 206 H 0.45 0.59 0.25 -0.55 8.50 9.25 3ekjA1 CYS 206 HA 0.25 0.14 1.00 -0.75 4.58 5.21 3ekjA1 CYS 206 HB2 0.17 -0.03 0.06 -0.04 2.97 3.12 3ekjA1 CYS 206 HB3 0.24 0.10 0.31 -0.04 2.97 3.57 3ekjA1 THR 207 H 0.14 0.41 0.18 -0.55 8.28 8.46 3ekjA1 THR 207 HA 0.09 0.04 0.27 -0.75 4.39 4.03 3ekjA1 THR 207 HB 0.06 -0.02 0.10 -0.04 4.32 4.41 3ekjA1 THR 207 HG23 0.08 0.01 -0.02 -0.04 1.22 1.26 3ekjA1 THR 208 H 0.10 0.09 -0.30 -0.55 8.28 7.62 3ekjA1 THR 208 HA 0.05 0.23 0.77 -0.75 4.39 4.68 3ekjA1 THR 208 HB 0.06 0.05 0.13 -0.04 4.32 4.52 3ekjA1 THR 208 HG23 0.05 -0.00 -0.03 -0.04 1.22 1.20 3ekjA1 GLY 209 H 0.07 0.36 -0.17 -0.55 8.43 8.14 3ekjA1 GLY 209 HA2 0.04 0.01 0.28 -0.51 4.01 3.83 3ekjA1 GLY 209 HA3 0.03 0.15 0.82 -0.51 4.01 4.50 3ekjA1 LYS 210 H 0.00 0.18 0.09 -0.55 8.42 8.13 3ekjA1 LYS 210 HA -0.01 0.05 0.75 -0.75 4.32 4.36 3ekjA1 LYS 210 HB2 -0.03 -0.02 0.07 -0.04 1.87 1.85 3ekjA1 LYS 210 HB3 -0.03 -0.01 0.11 -0.04 1.79 1.83 3ekjA1 LYS 210 HG2 -0.07 -0.02 -0.06 -0.04 1.46 1.27 3ekjA1 LYS 210 HG3 -0.09 0.16 -0.41 -0.04 1.46 1.08 3ekjA1 LYS 210 HD2 -0.07 -0.09 0.07 -0.04 1.69 1.56 3ekjA1 LYS 210 HD3 -0.08 -0.04 0.00 -0.04 1.68 1.52 3ekjA1 LYS 210 HE2 -0.25 -0.06 -0.02 -0.04 2.99 2.63 3ekjA1 LYS 210 HE3 -0.34 0.02 -0.06 -0.04 2.99 2.56 3ekjA1 LEU 211 H -0.10 0.09 0.12 -0.55 8.37 7.92 3ekjA1 LEU 211 HA -0.42 0.04 0.30 -0.75 4.35 3.53 3ekjA1 LEU 211 HB2 -0.51 -0.05 0.08 -0.04 1.64 1.12 3ekjA1 LEU 211 HB3 -0.57 0.05 0.07 -0.04 1.64 1.16 3ekjA1 LEU 211 HG -0.90 -0.08 -0.11 -0.04 1.64 0.52 3ekjA1 LEU 211 HD13 -0.65 -0.02 -0.14 -0.04 0.93 0.08 3ekjA1 LEU 211 HD23 -2.03 0.03 -0.17 -0.04 0.89 -1.32 3ekjA1 PRO 212 HA -0.15 0.15 0.49 -0.51 4.44 4.42 3ekjA1 PRO 212 HB2 -0.40 -0.04 0.00 -0.04 2.28 1.80 3ekjA1 PRO 212 HB3 -0.18 0.04 0.07 -0.04 2.02 1.91 3ekjA1 PRO 212 HG2 -0.87 -0.07 -0.11 -0.04 2.03 0.94 3ekjA1 PRO 212 HG3 -0.20 0.14 -0.12 -0.04 2.03 1.81 3ekjA1 PRO 212 HD2 -1.32 -0.04 0.07 -0.04 3.68 2.36 3ekjA1 PRO 212 HD3 -0.36 0.25 0.13 -0.04 3.65 3.62 3ekjA1 VAL 213 H -0.63 0.07 -0.34 -0.55 8.24 6.79 3ekjA1 VAL 213 HA -0.59 0.34 0.59 -0.75 4.13 3.72 3ekjA1 VAL 213 HB -0.32 -0.01 -0.08 -0.04 2.12 1.67 3ekjA1 VAL 213 HG13 -0.43 -0.03 -0.31 -0.04 0.97 0.16 3ekjA1 VAL 213 HG23 -0.45 -0.00 -0.33 -0.04 0.95 0.12 3ekjA1 PRO 214 HA 0.01 0.12 0.36 -0.51 4.44 4.42 3ekjA1 PRO 214 HB2 -0.08 -0.12 -0.04 -0.04 2.28 2.00 3ekjA1 PRO 214 HB3 0.05 0.12 0.07 -0.04 2.02 2.21 3ekjA1 PRO 214 HG2 -0.20 0.01 0.12 -0.04 2.03 1.92 3ekjA1 PRO 214 HG3 -0.19 0.11 0.16 -0.04 2.03 2.07 3ekjA1 PRO 214 HD2 -0.30 -0.03 0.11 -0.04 3.68 3.42 3ekjA1 PRO 214 HD3 -0.46 0.34 0.24 -0.04 3.65 3.72 3ekjA1 TRP 215 H 0.27 0.18 0.12 -0.55 7.97 7.99 3ekjA1 TRP 215 HA -0.01 0.07 0.29 -0.75 4.62 4.22 3ekjA1 TRP 215 HB2 0.25 0.05 0.09 -0.04 3.23 3.58 3ekjA1 TRP 215 HB3 0.10 -0.00 -0.14 -0.04 3.23 3.15 3ekjA1 TRP 215 HD1 -0.01 0.02 0.02 -0.04 7.22 7.22 3ekjA1 TRP 215 HE1 -0.05 -0.07 -0.07 -0.04 10.20 9.97 3ekjA1 TRP 215 HE3 -0.07 -0.03 -0.14 -0.04 7.59 7.31 3ekjA1 TRP 215 HZ2 0.06 0.03 -0.34 -0.04 7.44 7.15 3ekjA1 TRP 215 HZ3 -0.08 0.01 -0.19 -0.04 7.13 6.82 3ekjA1 TRP 215 HH2 0.14 -0.02 -0.48 -0.04 7.19 6.79 3ekjA1 PRO 216 HA 0.10 0.07 0.44 -0.51 4.44 4.53 3ekjA1 PRO 216 HB2 -0.19 -0.00 -0.15 -0.04 2.28 1.90 3ekjA1 PRO 216 HB3 0.07 0.09 0.05 -0.04 2.02 2.19 3ekjA1 PRO 216 HG2 0.04 0.18 -0.03 -0.04 2.03 2.19 3ekjA1 PRO 216 HG3 0.01 0.16 0.13 -0.04 2.03 2.29 3ekjA1 PRO 216 HD2 0.15 -0.04 -0.11 -0.04 3.68 3.64 3ekjA1 PRO 216 HD3 0.37 0.09 0.09 -0.04 3.65 4.16 3ekjA1 THR 217 H -0.04 0.26 -0.58 -0.55 8.28 7.38 3ekjA1 THR 217 HA 0.23 0.06 0.36 -0.75 4.39 4.29 3ekjA1 THR 217 HB 0.13 -0.08 -0.03 -0.04 4.32 4.30 3ekjA1 THR 217 HG23 -0.29 -0.03 -0.10 -0.04 1.22 0.77 3ekjA1 LEU 218 H 0.14 0.62 -0.56 -0.55 8.37 8.02 3ekjA1 LEU 218 HA 0.15 0.15 0.74 -0.75 4.35 4.63 3ekjA1 LEU 218 HB2 0.09 0.14 -0.09 -0.04 1.64 1.73 3ekjA1 LEU 218 HB3 0.01 -0.06 -0.05 -0.04 1.64 1.50 3ekjA1 LEU 218 HG -0.09 0.09 -0.37 -0.04 1.64 1.23 3ekjA1 LEU 218 HD13 -0.29 -0.01 -0.22 -0.04 0.93 0.36 3ekjA1 LEU 218 HD23 -0.12 0.02 -0.30 -0.04 0.89 0.45 3ekjA1 VAL 219 H 0.16 0.34 -0.33 -0.55 8.24 7.86 3ekjA1 VAL 219 HA -0.00 0.07 0.25 -0.75 4.13 3.69 3ekjA1 VAL 219 HB 0.12 0.06 0.02 -0.04 2.12 2.28 3ekjA1 VAL 219 HG13 0.03 0.00 -0.27 -0.04 0.97 0.69 3ekjA1 VAL 219 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 3ekjA1 THR 220 H 0.19 0.14 -0.26 -0.55 8.28 7.80 3ekjA1 THR 220 HA 0.10 0.08 0.11 -0.75 4.39 3.92 3ekjA1 THR 220 HB 0.34 0.03 -0.26 -0.04 4.32 4.39 3ekjA1 THR 220 HG23 0.07 0.00 -0.15 -0.04 1.22 1.10 3ekjA1 THR 221 H 0.19 0.03 -0.52 -0.55 8.28 7.43 3ekjA1 THR 221 HA 0.14 0.02 0.21 -0.75 4.39 4.01 3ekjA1 THR 221 HB 0.08 0.05 -0.12 -0.04 4.32 4.29 3ekjA1 THR 221 HG23 0.04 -0.01 -0.32 -0.04 1.22 0.89 3ekjA1 LEU 222 H 0.04 0.53 -0.42 -0.55 8.37 7.97 3ekjA1 LEU 222 HA 0.05 -0.01 0.00 -0.75 4.35 3.64 3ekjA1 LEU 222 HB2 -0.20 0.11 -0.02 -0.04 1.64 1.50 3ekjA1 LEU 222 HB3 -0.36 -0.08 -0.12 -0.04 1.64 1.04 3ekjA1 LEU 222 HG -0.04 -0.04 -0.17 -0.04 1.64 1.35 3ekjA1 LEU 222 HD13 -0.26 -0.03 -0.27 -0.04 0.93 0.33 3ekjA1 LEU 222 HD23 -0.02 -0.03 -0.23 -0.04 0.89 0.57 3ekjA1 VAL 226 HA 0.13 -0.09 0.13 -0.75 4.13 3.55 3ekjA1 VAL 226 HB 0.42 -0.08 -0.09 -0.04 2.12 2.33 3ekjA1 VAL 226 HG13 0.12 0.04 0.11 -0.04 0.97 1.20 3ekjA1 VAL 226 HG23 0.15 0.01 -0.34 -0.04 0.95 0.73 3ekjA1 GLN 227 H -0.11 0.17 -0.03 -0.55 8.47 7.96 3ekjA1 GLN 227 HA -0.17 0.18 0.27 -0.75 4.36 3.89 3ekjA1 GLN 227 HB2 -1.60 -0.02 -0.08 -0.04 2.15 0.41 3ekjA1 GLN 227 HB3 -0.78 -0.03 -0.01 -0.04 2.02 1.15 3ekjA1 GLN 227 HG2 -0.21 0.03 -0.19 -0.04 2.40 1.99 3ekjA1 GLN 227 HG3 -0.17 0.12 -0.16 -0.04 2.39 2.14 3ekjA1 GLN 227 HE21 -0.04 -0.02 -0.18 -0.04 6.97 6.69 3ekjA1 GLN 227 HE22 -0.17 -0.01 -0.16 -0.04 7.69 7.31 3ekjA1 CYS 228 H -0.11 0.12 -0.47 -0.55 8.50 7.49 3ekjA1 CYS 228 HA -0.16 -0.02 0.44 -0.75 4.58 4.09 3ekjA1 CYS 228 HB2 -0.96 0.06 -0.20 -0.04 2.97 1.82 3ekjA1 CYS 228 HB3 -0.08 0.05 -0.30 -0.04 2.97 2.60 3ekjA1 PHE 229 H -0.02 0.31 -0.54 -0.55 8.34 7.54 3ekjA1 PHE 229 HA -0.01 0.13 0.64 -0.75 4.62 4.62 3ekjA1 PHE 229 HB2 -0.01 0.18 -0.11 -0.04 3.15 3.18 3ekjA1 PHE 229 HB3 0.04 -0.03 -0.06 -0.04 3.06 2.97 3ekjA1 PHE 229 HD2 0.11 0.08 -0.13 -0.04 7.28 7.29 3ekjA1 PHE 229 HE2 0.14 0.03 -0.12 -0.04 7.38 7.39 3ekjA1 PHE 229 HZ 0.08 0.01 -0.15 -0.04 7.32 7.22 3ekjA1 SER 230 H -0.01 0.18 -0.67 -0.55 8.46 7.42 3ekjA1 SER 230 HA 0.04 0.10 0.49 -0.75 4.49 4.36 3ekjA1 SER 230 HB2 0.23 -0.03 -0.11 -0.04 3.95 4.00 3ekjA1 SER 230 HB3 -0.06 -0.12 -0.11 -0.04 3.93 3.59 3ekjA1 ARG 231 H -0.03 0.19 -0.00 -0.55 8.46 8.06 3ekjA1 ARG 231 HA 0.09 0.22 0.85 -0.75 4.34 4.75 3ekjA1 ARG 231 HB2 0.08 0.16 -0.07 -0.04 1.90 2.03 3ekjA1 ARG 231 HB3 0.02 0.16 0.34 -0.04 1.80 2.28 3ekjA1 ARG 231 HG2 0.02 -0.06 -0.08 -0.04 1.67 1.51 3ekjA1 ARG 231 HG3 -0.00 -0.15 -0.20 -0.04 1.67 1.28 3ekjA1 ARG 231 HD2 0.05 -0.01 -0.07 -0.04 3.22 3.16 3ekjA1 ARG 231 HD3 0.03 0.14 -0.02 -0.04 3.22 3.32 3ekjA1 TYR 232 H 0.24 0.24 -0.01 -0.55 8.29 8.20 3ekjA1 TYR 232 HA -0.07 0.08 0.73 -0.75 4.56 4.55 3ekjA1 TYR 232 HB2 -0.04 -0.00 0.04 -0.04 3.06 3.02 3ekjA1 TYR 232 HB3 -0.08 0.08 -0.28 -0.04 2.98 2.67 3ekjA1 TYR 232 HD2 -0.07 0.09 -0.18 -0.04 7.15 6.94 3ekjA1 TYR 232 HE2 -0.16 0.04 -0.16 -0.04 6.85 6.53 3ekjA1 PRO 233 HA 0.01 0.08 0.52 -0.51 4.44 4.54 3ekjA1 PRO 233 HB2 -0.44 -0.07 -0.13 -0.04 2.28 1.60 3ekjA1 PRO 233 HB3 0.05 0.01 0.05 -0.04 2.02 2.09 3ekjA1 PRO 233 HG2 -0.10 0.11 0.04 -0.04 2.03 2.04 3ekjA1 PRO 233 HG3 -0.03 0.03 0.06 -0.04 2.03 2.05 3ekjA1 PRO 233 HD2 -0.19 0.02 0.17 -0.04 3.68 3.64 3ekjA1 PRO 233 HD3 -0.13 0.28 0.22 -0.04 3.65 3.98 3ekjA1 ASP 234 H 0.05 0.15 0.09 -0.55 8.40 8.14 3ekjA1 ASP 234 HA 0.03 0.12 0.40 -0.75 4.63 4.43 3ekjA1 ASP 234 HB2 0.10 -0.05 0.12 -0.04 2.71 2.84 3ekjA1 ASP 234 HB3 0.06 0.07 -0.01 -0.04 2.70 2.78 3ekjA1 HIS 235 H 0.22 0.11 -0.21 -0.55 8.41 7.98 3ekjA1 HIS 235 HA 0.03 0.16 -0.50 -0.75 4.63 3.57 3ekjA1 HIS 235 HB2 0.04 -0.01 0.05 -0.04 3.26 3.30 3ekjA1 HIS 235 HB3 0.03 0.02 0.09 -0.04 3.20 3.29 3ekjA1 HIS 235 HD2 0.03 -0.01 -0.36 -0.04 6.97 6.58 3ekjA1 HIS 235 HE1 0.00 0.01 -0.06 -0.04 7.75 7.66 3ekjA1 MET 236 H -0.16 0.47 -0.94 -0.55 8.47 7.29 3ekjA1 MET 236 HA 0.17 0.14 0.76 -0.75 4.52 4.83 3ekjA1 MET 236 HB2 -0.11 0.10 -0.11 -0.04 2.15 1.98 3ekjA1 MET 236 HB3 0.08 -0.10 0.06 -0.04 2.03 2.04 3ekjA1 MET 236 HG2 -0.14 0.04 -0.22 -0.04 2.63 2.28 3ekjA1 MET 236 HG3 -0.95 -0.07 -0.45 -0.04 2.56 1.06 3ekjA1 MET 236 HE3 -0.22 -0.04 -0.02 -0.04 2.10 1.78 3ekjA1 LYS 237 H -0.02 0.48 -0.02 -0.55 8.42 8.30 3ekjA1 LYS 237 HA -0.04 0.03 0.29 -0.75 4.32 3.84 3ekjA1 LYS 237 HB2 -0.03 0.04 0.18 -0.04 1.87 2.03 3ekjA1 LYS 237 HB3 -0.04 -0.06 0.21 -0.04 1.79 1.86 3ekjA1 LYS 237 HG2 0.01 0.08 0.13 -0.04 1.46 1.64 3ekjA1 LYS 237 HG3 0.01 -0.04 0.08 -0.04 1.46 1.47 3ekjA1 LYS 237 HD2 0.01 -0.09 0.06 -0.04 1.69 1.63 3ekjA1 LYS 237 HD3 0.06 0.11 -0.11 -0.04 1.68 1.69 3ekjA1 LYS 237 HE2 0.03 -0.11 -0.08 -0.04 2.99 2.79 3ekjA1 LYS 237 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 3ekjA1 GLN 238 H -0.12 0.07 -0.68 -0.55 8.47 7.19 3ekjA1 GLN 238 HA -0.16 0.10 0.37 -0.75 4.36 3.91 3ekjA1 GLN 238 HB2 -0.18 0.01 -0.06 -0.04 2.15 1.88 3ekjA1 GLN 238 HB3 -0.15 -0.04 -0.08 -0.04 2.02 1.71 3ekjA1 GLN 238 HG2 -0.93 -0.01 -0.31 -0.04 2.40 1.12 3ekjA1 GLN 238 HG3 -0.48 0.00 -0.23 -0.04 2.39 1.64 3ekjA1 GLN 238 HE21 -0.04 0.03 -0.03 -0.04 6.97 6.89 3ekjA1 GLN 238 HE22 -0.14 -0.03 -0.08 -0.04 7.69 7.40 3ekjA1 HIS 239 H -0.16 0.40 -0.28 -0.55 8.41 7.82 3ekjA1 HIS 239 HA -0.10 0.14 0.47 -0.75 4.63 4.39 3ekjA1 HIS 239 HB2 -0.23 0.15 0.03 -0.04 3.26 3.16 3ekjA1 HIS 239 HB3 -0.26 -0.02 0.13 -0.04 3.20 3.01 3ekjA1 HIS 239 HD2 -0.08 -0.00 0.06 -0.04 6.97 6.91 3ekjA1 HIS 239 HE1 0.02 0.02 -0.00 -0.04 7.75 7.74 3ekjA1 ASP 240 H -0.38 0.27 -0.50 -0.55 8.40 7.24 3ekjA1 ASP 240 HA -0.68 0.07 0.59 -0.75 4.63 3.86 3ekjA1 ASP 240 HB2 -1.45 0.07 0.00 -0.04 2.71 1.29 3ekjA1 ASP 240 HB3 -0.43 0.15 0.15 -0.04 2.70 2.52 3ekjA1 PHE 241 H -0.12 0.37 0.03 -0.55 8.34 8.07 3ekjA1 PHE 241 HA -0.19 0.19 0.53 -0.75 4.62 4.39 3ekjA1 PHE 241 HB2 -0.25 0.21 0.06 -0.04 3.15 3.13 3ekjA1 PHE 241 HB3 -0.63 -0.07 0.03 -0.04 3.06 2.34 3ekjA1 PHE 241 HD2 -0.62 0.03 -0.21 -0.04 7.28 6.45 3ekjA1 PHE 241 HE2 -0.29 0.07 -0.13 -0.04 7.38 6.99 3ekjA1 PHE 241 HZ -0.03 -0.02 -0.34 -0.04 7.32 6.89 3ekjA1 PHE 242 H -0.30 0.11 -0.24 -0.55 8.34 7.35 3ekjA1 PHE 242 HA -0.63 0.11 0.00 -0.75 4.62 3.34 3ekjA1 PHE 242 HB2 -0.12 0.06 -0.10 -0.04 3.15 2.94 3ekjA1 PHE 242 HB3 -0.03 -0.05 -0.23 -0.04 3.06 2.70 3ekjA1 PHE 242 HD2 -0.23 0.03 -0.14 -0.04 7.28 6.90 3ekjA1 PHE 242 HE2 0.11 0.03 -0.15 -0.04 7.38 7.32 3ekjA1 PHE 242 HZ 0.08 0.03 -0.17 -0.04 7.32 7.21 3ekjA1 LYS 243 H -0.12 0.11 -0.22 -0.55 8.42 7.64 3ekjA1 LYS 243 HA -0.12 0.14 0.45 -0.75 4.32 4.04 3ekjA1 LYS 243 HB2 -0.14 0.01 -0.03 -0.04 1.87 1.67 3ekjA1 LYS 243 HB3 -0.05 -0.02 -0.24 -0.04 1.79 1.44 3ekjA1 LYS 243 HG2 -0.98 0.11 -0.00 -0.04 1.46 0.54 3ekjA1 LYS 243 HG3 -0.27 -0.09 0.02 -0.04 1.46 1.07 3ekjA1 LYS 243 HD2 -0.11 -0.05 0.00 -0.04 1.69 1.49 3ekjA1 LYS 243 HD3 -0.07 -0.07 -0.02 -0.04 1.68 1.48 3ekjA1 LYS 243 HE2 -0.01 -0.02 -0.00 -0.04 2.99 2.91 3ekjA1 LYS 243 HE3 -0.42 0.07 0.06 -0.04 2.99 2.66 3ekjA1 SER 244 H -0.17 0.26 -0.30 -0.55 8.46 7.70 3ekjA1 SER 244 HA -0.04 -0.14 0.47 -0.75 4.49 4.02 3ekjA1 SER 244 HB2 -0.06 -0.02 0.15 -0.04 3.95 3.98 3ekjA1 SER 244 HB3 -0.09 0.02 0.18 -0.04 3.93 4.00 3ekjA1 ALA 245 H -0.25 0.30 -0.43 -0.55 8.40 7.47 3ekjA1 ALA 245 HA -0.04 0.11 0.36 -0.75 4.34 4.02 3ekjA1 ALA 245 HB3 -0.18 0.08 -0.05 -0.04 1.41 1.22 3ekjA1 MET 246 H 0.06 0.39 -0.68 -0.55 8.47 7.69 3ekjA1 MET 246 HA 0.14 -0.12 0.62 -0.75 4.52 4.41 3ekjA1 MET 246 HB2 0.31 0.17 0.07 -0.04 2.15 2.66 3ekjA1 MET 246 HB3 0.39 -0.04 -0.01 -0.04 2.03 2.33 3ekjA1 MET 246 HG2 0.17 -0.02 -0.11 -0.04 2.63 2.63 3ekjA1 MET 246 HG3 0.38 -0.02 -0.01 -0.04 2.56 2.87 3ekjA1 MET 246 HE3 0.01 0.05 -0.10 -0.04 2.10 2.01 3ekjA1 PRO 247 HA 0.21 0.03 0.33 -0.51 4.44 4.50 3ekjA1 PRO 247 HB2 0.00 0.06 0.06 -0.04 2.28 2.37 3ekjA1 PRO 247 HB3 -0.23 0.05 0.10 -0.04 2.02 1.90 3ekjA1 PRO 247 HG2 -0.01 0.02 0.02 -0.04 2.03 2.02 3ekjA1 PRO 247 HG3 -0.08 0.03 0.09 -0.04 2.03 2.03 3ekjA1 PRO 247 HD2 -0.01 0.06 -0.04 -0.04 3.68 3.65 3ekjA1 PRO 247 HD3 -0.05 0.14 0.54 -0.04 3.65 4.23 3ekjA1 GLU 248 H 0.05 0.18 0.16 -0.55 8.60 8.44 3ekjA1 GLU 248 HA 0.05 0.04 0.51 -0.75 4.29 4.13 3ekjA1 GLU 248 HB2 0.05 0.23 0.20 -0.04 2.09 2.54 3ekjA1 GLU 248 HB3 0.05 -0.05 0.10 -0.04 1.99 2.05 3ekjA1 GLU 248 HG2 0.03 -0.14 0.09 -0.04 2.34 2.29 3ekjA1 GLU 248 HG3 0.03 -0.02 0.09 -0.04 2.34 2.40 3ekjA1 GLY 249 H 0.08 0.42 0.08 -0.55 8.43 8.46 3ekjA1 GLY 249 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 3ekjA1 GLY 249 HA3 -0.00 0.15 0.69 -0.51 4.01 4.34 3ekjA1 TYR 250 H -0.27 0.53 0.35 -0.55 8.29 8.35 3ekjA1 TYR 250 HA 0.12 0.03 0.77 -0.75 4.56 4.73 3ekjA1 TYR 250 HB2 0.30 0.02 -0.01 -0.04 3.06 3.32 3ekjA1 TYR 250 HB3 0.08 0.03 -0.14 -0.04 2.98 2.91 3ekjA1 TYR 250 HD2 0.08 0.04 -0.32 -0.04 7.15 6.91 3ekjA1 TYR 250 HE2 0.15 0.02 -0.12 -0.04 6.85 6.86 3ekjA1 ILE 251 H 0.34 0.71 0.36 -0.55 8.25 9.11 3ekjA1 ILE 251 HA 0.15 0.27 1.11 -0.75 4.18 4.96 3ekjA1 ILE 251 HB 0.16 0.04 0.18 -0.04 1.89 2.22 3ekjA1 ILE 251 HG12 0.10 -0.03 -0.23 -0.04 1.49 1.29 3ekjA1 ILE 251 HG13 0.10 0.07 -0.09 -0.04 1.21 1.24 3ekjA1 ILE 251 HG23 0.11 -0.02 -0.22 -0.04 0.93 0.76 3ekjA1 ILE 251 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.83 3ekjA1 GLN 252 H 0.20 0.73 0.38 -0.55 8.47 9.23 3ekjA1 GLN 252 HA 0.25 0.24 1.06 -0.75 4.36 5.16 3ekjA1 GLN 252 HB2 0.46 -0.03 -0.06 -0.04 2.15 2.48 3ekjA1 GLN 252 HB3 0.23 -0.04 0.09 -0.04 2.02 2.26 3ekjA1 GLN 252 HG2 0.20 -0.04 -0.35 -0.04 2.40 2.17 3ekjA1 GLN 252 HG3 0.24 0.01 -0.12 -0.04 2.39 2.48 3ekjA1 GLN 252 HE21 0.18 0.07 -0.19 -0.04 6.97 6.99 3ekjA1 GLN 252 HE22 0.20 -0.03 -0.23 -0.04 7.69 7.59 3ekjA1 GLU 253 H 0.14 0.69 0.43 -0.55 8.60 9.32 3ekjA1 GLU 253 HA 0.10 0.25 1.15 -0.75 4.29 5.04 3ekjA1 GLU 253 HB2 0.09 -0.04 0.17 -0.04 2.09 2.26 3ekjA1 GLU 253 HB3 0.08 0.05 0.09 -0.04 1.99 2.16 3ekjA1 GLU 253 HG2 0.08 0.03 -0.04 -0.04 2.34 2.36 3ekjA1 GLU 253 HG3 0.10 -0.02 -0.30 -0.04 2.34 2.08 3ekjA1 ARG 254 H 0.09 0.41 0.33 -0.55 8.46 8.74 3ekjA1 ARG 254 HA 0.11 0.42 1.24 -0.75 4.34 5.36 3ekjA1 ARG 254 HB2 0.11 -0.10 -0.08 -0.04 1.90 1.79 3ekjA1 ARG 254 HB3 0.06 -0.00 -0.13 -0.04 1.80 1.69 3ekjA1 ARG 254 HG2 0.16 0.07 -0.14 -0.04 1.67 1.72 3ekjA1 ARG 254 HG3 0.18 -0.03 -0.35 -0.04 1.67 1.42 3ekjA1 ARG 254 HD2 0.27 -0.04 -0.27 -0.04 3.22 3.13 3ekjA1 ARG 254 HD3 0.20 -0.04 -0.23 -0.04 3.22 3.10 3ekjA1 THR 255 H 0.09 0.50 0.39 -0.55 8.28 8.71 3ekjA1 THR 255 HA -0.09 0.22 0.95 -0.75 4.39 4.72 3ekjA1 THR 255 HB 0.08 -0.03 0.08 -0.04 4.32 4.41 3ekjA1 THR 255 HG23 -0.28 0.01 0.07 -0.04 1.22 0.97 3ekjA1 ILE 256 H -0.21 0.66 0.23 -0.55 8.25 8.38 3ekjA1 ILE 256 HA -0.43 0.39 0.95 -0.75 4.18 4.33 3ekjA1 ILE 256 HB -0.28 -0.13 0.05 -0.04 1.89 1.48 3ekjA1 ILE 256 HG12 -0.56 0.02 -0.22 -0.04 1.49 0.69 3ekjA1 ILE 256 HG13 -0.21 -0.05 -0.57 -0.04 1.21 0.34 3ekjA1 ILE 256 HG23 -1.11 0.00 -0.28 -0.04 0.93 -0.50 3ekjA1 ILE 256 HD13 0.23 0.01 -0.20 -0.04 0.88 0.88 3ekjA1 PHE 257 H -0.12 0.44 0.22 -0.55 8.34 8.33 3ekjA1 PHE 257 HA -0.10 0.18 0.89 -0.75 4.62 4.84 3ekjA1 PHE 257 HB2 0.07 -0.03 0.25 -0.04 3.15 3.40 3ekjA1 PHE 257 HB3 0.01 0.02 -0.02 -0.04 3.06 3.04 3ekjA1 PHE 257 HD2 0.13 0.12 -0.04 -0.04 7.28 7.45 3ekjA1 PHE 257 HE2 0.03 0.00 -0.05 -0.04 7.38 7.32 3ekjA1 PHE 257 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 3ekjA1 PHE 258 H 0.07 0.52 0.29 -0.55 8.34 8.66 3ekjA1 PHE 258 HA 0.05 0.16 0.83 -0.75 4.62 4.90 3ekjA1 PHE 258 HB2 -0.06 0.08 0.01 -0.04 3.15 3.13 3ekjA1 PHE 258 HB3 0.04 0.01 -0.03 -0.04 3.06 3.04 3ekjA1 PHE 258 HD2 -0.01 0.10 -0.12 -0.04 7.28 7.20 3ekjA1 PHE 258 HE2 -0.67 -0.02 -0.11 -0.04 7.38 6.54 3ekjA1 PHE 258 HZ -0.28 0.10 -0.09 -0.04 7.32 7.01 3ekjA1 LYS 259 H 0.16 0.31 0.20 -0.55 8.42 8.53 3ekjA1 LYS 259 HA 0.12 0.00 0.35 -0.75 4.32 4.04 3ekjA1 LYS 259 HB2 0.21 0.01 0.14 -0.04 1.87 2.20 3ekjA1 LYS 259 HB3 0.12 -0.07 0.17 -0.04 1.79 1.97 3ekjA1 LYS 259 HG2 0.07 0.03 -0.06 -0.04 1.46 1.46 3ekjA1 LYS 259 HG3 0.09 -0.01 0.09 -0.04 1.46 1.58 3ekjA1 LYS 259 HD2 0.13 0.00 0.04 -0.04 1.69 1.82 3ekjA1 LYS 259 HD3 0.08 0.00 0.03 -0.04 1.68 1.75 3ekjA1 LYS 259 HE2 0.04 -0.01 0.02 -0.04 2.99 3.00 3ekjA1 LYS 259 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 3ekjA1 ASP 260 H 0.05 0.10 0.22 -0.55 8.40 8.23 3ekjA1 ASP 260 HA 0.02 0.01 0.40 -0.75 4.63 4.30 3ekjA1 ASP 260 HB2 0.05 0.11 -0.02 -0.04 2.71 2.80 3ekjA1 ASP 260 HB3 0.03 -0.02 0.24 -0.04 2.70 2.90 3ekjA1 ASP 261 H 0.03 0.43 -0.04 -0.55 8.40 8.27 3ekjA1 ASP 261 HA -0.04 -0.04 0.51 -0.75 4.63 4.30 3ekjA1 ASP 261 HB2 0.05 0.17 -0.27 -0.04 2.71 2.61 3ekjA1 ASP 261 HB3 0.06 0.07 -0.02 -0.04 2.70 2.77 3ekjA1 GLY 262 H -0.65 -0.14 0.13 -0.55 8.43 7.23 3ekjA1 GLY 262 HA2 -0.48 0.14 0.27 -0.51 4.01 3.43 3ekjA1 GLY 262 HA3 -1.90 -0.06 0.14 -0.51 4.01 1.68 3ekjA1 ASN 263 H -0.48 0.55 0.32 -0.55 8.53 8.38 3ekjA1 ASN 263 HA 0.06 0.06 0.93 -0.75 4.76 5.06 3ekjA1 ASN 263 HB2 -0.57 0.20 0.10 -0.04 2.88 2.57 3ekjA1 ASN 263 HB3 -0.13 0.01 -0.14 -0.04 2.79 2.49 3ekjA1 ASN 263 HD21 -0.01 -0.05 -0.03 -0.04 7.03 6.90 3ekjA1 ASN 263 HD22 -0.05 0.01 -0.07 -0.04 7.74 7.58 3ekjA1 TYR 264 H 0.18 0.28 0.30 -0.55 8.29 8.49 3ekjA1 TYR 264 HA 0.17 0.11 0.75 -0.75 4.56 4.83 3ekjA1 TYR 264 HB2 0.10 -0.04 0.08 -0.04 3.06 3.15 3ekjA1 TYR 264 HB3 0.09 0.01 -0.08 -0.04 2.98 2.96 3ekjA1 TYR 264 HD2 0.25 0.00 -0.14 -0.04 7.15 7.22 3ekjA1 TYR 264 HE2 -0.23 0.09 -0.17 -0.04 6.85 6.49 3ekjA1 LYS 265 H 0.12 0.33 0.33 -0.55 8.42 8.65 3ekjA1 LYS 265 HA 0.02 0.21 0.93 -0.75 4.32 4.73 3ekjA1 LYS 265 HB2 -0.01 -0.00 0.00 -0.04 1.87 1.82 3ekjA1 LYS 265 HB3 0.03 -0.02 0.21 -0.04 1.79 1.97 3ekjA1 LYS 265 HG2 0.03 0.03 -0.22 -0.04 1.46 1.25 3ekjA1 LYS 265 HG3 0.01 0.09 0.13 -0.04 1.46 1.65 3ekjA1 LYS 265 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 3ekjA1 LYS 265 HD3 0.02 -0.05 -0.01 -0.04 1.68 1.60 3ekjA1 LYS 265 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.89 3ekjA1 LYS 265 HE3 0.03 0.05 -0.06 -0.04 2.99 2.97 3ekjA1 THR 266 H 0.05 0.74 0.41 -0.55 8.28 8.93 3ekjA1 THR 266 HA 0.02 0.34 0.98 -0.75 4.39 4.98 3ekjA1 THR 266 HB 0.04 0.05 -0.07 -0.04 4.32 4.29 3ekjA1 THR 266 HG23 0.07 -0.02 -0.24 -0.04 1.22 0.99 3ekjA1 ARG 267 H 0.03 0.46 0.36 -0.55 8.46 8.76 3ekjA1 ARG 267 HA 0.07 0.27 0.82 -0.75 4.34 4.75 3ekjA1 ARG 267 HB2 0.04 0.00 -0.00 -0.04 1.90 1.90 3ekjA1 ARG 267 HB3 0.03 -0.05 0.21 -0.04 1.80 1.95 3ekjA1 ARG 267 HG2 0.06 0.08 -0.18 -0.04 1.67 1.59 3ekjA1 ARG 267 HG3 0.06 -0.00 -0.02 -0.04 1.67 1.67 3ekjA1 ARG 267 HD2 0.03 -0.04 -0.02 -0.04 3.22 3.15 3ekjA1 ARG 267 HD3 0.04 -0.02 -0.08 -0.04 3.22 3.11 3ekjA1 ALA 268 H 0.10 0.77 0.38 -0.55 8.40 9.10 3ekjA1 ALA 268 HA 0.04 0.30 1.24 -0.75 4.34 5.17 3ekjA1 ALA 268 HB3 0.08 -0.02 -0.05 -0.04 1.41 1.38 3ekjA1 GLU 269 H 0.02 0.45 0.39 -0.55 8.60 8.92 3ekjA1 GLU 269 HA 0.01 0.23 1.14 -0.75 4.29 4.92 3ekjA1 GLU 269 HB2 0.00 -0.06 0.24 -0.04 2.09 2.23 3ekjA1 GLU 269 HB3 -0.00 0.05 0.06 -0.04 1.99 2.05 3ekjA1 GLU 269 HG2 0.04 0.04 -0.01 -0.04 2.34 2.36 3ekjA1 GLU 269 HG3 0.03 -0.03 -0.01 -0.04 2.34 2.29 3ekjA1 VAL 270 H -0.20 0.67 0.31 -0.55 8.24 8.48 3ekjA1 VAL 270 HA -0.13 0.40 1.14 -0.75 4.13 4.78 3ekjA1 VAL 270 HB -1.15 -0.10 0.17 -0.04 2.12 1.00 3ekjA1 VAL 270 HG13 -0.18 -0.02 -0.17 -0.04 0.97 0.56 3ekjA1 VAL 270 HG23 -0.06 0.00 -0.18 -0.04 0.95 0.67 3ekjA1 LYS 271 H -0.10 0.61 0.32 -0.55 8.42 8.70 3ekjA1 LYS 271 HA -0.03 0.03 0.75 -0.75 4.32 4.31 3ekjA1 LYS 271 HB2 0.04 0.17 0.02 -0.04 1.87 2.07 3ekjA1 LYS 271 HB3 -0.01 0.02 -0.11 -0.04 1.79 1.64 3ekjA1 LYS 271 HG2 -0.02 -0.09 -0.17 -0.04 1.46 1.14 3ekjA1 LYS 271 HG3 -0.01 -0.02 -0.18 -0.04 1.46 1.22 3ekjA1 LYS 271 HD2 0.03 0.12 -0.00 -0.04 1.69 1.79 3ekjA1 LYS 271 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 3ekjA1 LYS 271 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 3ekjA1 LYS 271 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 3ekjA1 PHE 272 H 0.22 0.32 0.16 -0.55 8.34 8.48 3ekjA1 PHE 272 HA -0.00 0.19 0.70 -0.75 4.62 4.75 3ekjA1 PHE 272 HB2 -0.02 0.02 0.24 -0.04 3.15 3.35 3ekjA1 PHE 272 HB3 -0.03 0.05 -0.00 -0.04 3.06 3.04 3ekjA1 PHE 272 HD2 -0.03 0.02 -0.12 -0.04 7.28 7.11 3ekjA1 PHE 272 HE2 -0.32 0.04 -0.22 -0.04 7.38 6.83 3ekjA1 PHE 272 HZ -0.58 0.09 -0.16 -0.04 7.32 6.62 3ekjA1 GLU 273 H 0.03 0.78 0.27 -0.55 8.60 9.13 3ekjA1 GLU 273 HA 0.07 0.08 0.71 -0.75 4.29 4.39 3ekjA1 GLU 273 HB2 0.01 0.04 0.15 -0.04 2.09 2.25 3ekjA1 GLU 273 HB3 0.02 -0.07 0.02 -0.04 1.99 1.91 3ekjA1 GLU 273 HG2 0.03 0.02 0.04 -0.04 2.34 2.38 3ekjA1 GLU 273 HG3 0.01 0.07 -0.39 -0.04 2.34 1.99 3ekjA1 GLY 274 H 0.06 0.13 0.07 -0.55 8.43 8.14 3ekjA1 GLY 274 HA2 0.04 0.03 0.32 -0.51 4.01 3.90 3ekjA1 GLY 274 HA3 0.05 0.00 0.61 -0.51 4.01 4.15 3ekjA1 ASP 275 H 0.06 0.12 0.18 -0.55 8.40 8.22 3ekjA1 ASP 275 HA 0.16 0.15 0.55 -0.75 4.63 4.73 3ekjA1 ASP 275 HB2 0.06 0.05 0.23 -0.04 2.71 3.01 3ekjA1 ASP 275 HB3 0.04 -0.04 0.08 -0.04 2.70 2.74 3ekjA1 THR 276 H 0.15 0.37 -0.51 -0.55 8.28 7.74 3ekjA1 THR 276 HA -0.00 0.35 1.03 -0.75 4.39 5.01 3ekjA1 THR 276 HB -0.00 0.07 0.06 -0.04 4.32 4.41 3ekjA1 THR 276 HG23 -0.03 0.04 -0.36 -0.04 1.22 0.83 3ekjA1 LEU 277 H -0.18 0.45 0.21 -0.55 8.37 8.31 3ekjA1 LEU 277 HA -0.61 0.07 0.52 -0.75 4.35 3.58 3ekjA1 LEU 277 HB2 -0.27 0.01 -0.00 -0.04 1.64 1.34 3ekjA1 LEU 277 HB3 0.12 -0.02 0.07 -0.04 1.64 1.77 3ekjA1 LEU 277 HG 0.15 -0.04 -0.17 -0.04 1.64 1.55 3ekjA1 LEU 277 HD13 0.10 0.01 -0.33 -0.04 0.93 0.67 3ekjA1 LEU 277 HD23 -0.26 0.01 -0.22 -0.04 0.89 0.38 3ekjA1 VAL 278 H -0.15 0.67 0.37 -0.55 8.24 8.58 3ekjA1 VAL 278 HA -0.03 0.30 1.10 -0.75 4.13 4.75 3ekjA1 VAL 278 HB -0.04 0.05 0.13 -0.04 2.12 2.22 3ekjA1 VAL 278 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 3ekjA1 VAL 278 HG23 -0.03 0.01 -0.13 -0.04 0.95 0.76 3ekjA1 ASN 279 H 0.01 0.53 0.32 -0.55 8.53 8.84 3ekjA1 ASN 279 HA -0.01 0.25 0.96 -0.75 4.76 5.20 3ekjA1 ASN 279 HB2 0.04 -0.03 -0.10 -0.04 2.88 2.74 3ekjA1 ASN 279 HB3 0.06 -0.01 0.17 -0.04 2.79 2.97 3ekjA1 ASN 279 HD21 0.09 0.14 -0.15 -0.04 7.03 7.07 3ekjA1 ASN 279 HD22 0.11 0.08 0.03 -0.04 7.74 7.92 3ekjA1 ARG 280 H 0.00 0.59 0.33 -0.55 8.46 8.83 3ekjA1 ARG 280 HA 0.02 0.21 1.11 -0.75 4.34 4.93 3ekjA1 ARG 280 HB2 0.01 -0.05 0.25 -0.04 1.90 2.07 3ekjA1 ARG 280 HB3 0.01 -0.00 0.09 -0.04 1.80 1.85 3ekjA1 ARG 280 HG2 0.01 0.01 -0.10 -0.04 1.67 1.55 3ekjA1 ARG 280 HG3 0.00 0.05 -0.05 -0.04 1.67 1.63 3ekjA1 ARG 280 HD2 0.01 -0.01 0.01 -0.04 3.22 3.18 3ekjA1 ARG 280 HD3 0.01 -0.01 -0.00 -0.04 3.22 3.17 3ekjA1 ILE 281 H 0.01 0.66 0.46 -0.55 8.25 8.84 3ekjA1 ILE 281 HA 0.02 0.19 0.92 -0.75 4.18 4.56 3ekjA1 ILE 281 HB 0.00 -0.11 0.05 -0.04 1.89 1.79 3ekjA1 ILE 281 HG12 0.05 0.03 -0.36 -0.04 1.49 1.17 3ekjA1 ILE 281 HG13 0.05 0.06 -0.32 -0.04 1.21 0.96 3ekjA1 ILE 281 HG23 0.02 -0.02 -0.26 -0.04 0.93 0.62 3ekjA1 ILE 281 HD13 0.06 0.01 -0.28 -0.04 0.88 0.63 3ekjA1 GLU 282 H 0.00 0.47 0.29 -0.55 8.60 8.81 3ekjA1 GLU 282 HA -0.07 0.19 0.85 -0.75 4.29 4.50 3ekjA1 GLU 282 HB2 -0.04 0.00 0.08 -0.04 2.09 2.09 3ekjA1 GLU 282 HB3 -0.03 0.00 0.12 -0.04 1.99 2.04 3ekjA1 GLU 282 HG2 0.00 0.05 0.12 -0.04 2.34 2.47 3ekjA1 GLU 282 HG3 0.00 -0.08 0.35 -0.04 2.34 2.57 3ekjA1 LEU 283 H -0.14 0.79 0.38 -0.55 8.37 8.85 3ekjA1 LEU 283 HA -0.04 0.22 0.93 -0.75 4.35 4.70 3ekjA1 LEU 283 HB2 -0.10 0.01 -0.15 -0.04 1.64 1.35 3ekjA1 LEU 283 HB3 -0.20 0.04 -0.01 -0.04 1.64 1.43 3ekjA1 LEU 283 HG -0.15 -0.07 -0.18 -0.04 1.64 1.19 3ekjA1 LEU 283 HD13 -0.59 0.00 -0.19 -0.04 0.93 0.11 3ekjA1 LEU 283 HD23 -0.24 -0.02 -0.49 -0.04 0.89 0.11 3ekjA1 LYS 284 H 0.00 0.46 0.30 -0.55 8.42 8.63 3ekjA1 LYS 284 HA -0.01 0.18 1.02 -0.75 4.32 4.76 3ekjA1 LYS 284 HB2 0.00 0.02 -0.06 -0.04 1.87 1.79 3ekjA1 LYS 284 HB3 0.03 0.03 0.22 -0.04 1.79 2.03 3ekjA1 LYS 284 HG2 0.05 -0.07 -0.12 -0.04 1.46 1.29 3ekjA1 LYS 284 HG3 0.03 0.09 0.13 -0.04 1.46 1.67 3ekjA1 LYS 284 HD2 0.00 0.00 -0.00 -0.04 1.69 1.66 3ekjA1 LYS 284 HD3 0.02 0.02 -0.01 -0.04 1.68 1.66 3ekjA1 LYS 284 HE2 0.02 0.01 -0.02 -0.04 2.99 2.95 3ekjA1 LYS 284 HE3 0.03 -0.03 -0.04 -0.04 2.99 2.91 3ekjA1 GLY 285 H 0.09 0.67 0.38 -0.55 8.43 9.02 3ekjA1 GLY 285 HA2 0.42 0.41 1.08 -0.51 4.01 5.41 3ekjA1 GLY 285 HA3 0.36 -0.07 0.35 -0.51 4.01 4.14 3ekjA1 ILE 286 H 0.23 0.59 0.36 -0.55 8.25 8.88 3ekjA1 ILE 286 HA 0.20 0.08 1.00 -0.75 4.18 4.71 3ekjA1 ILE 286 HB 0.07 -0.06 0.20 -0.04 1.89 2.05 3ekjA1 ILE 286 HG12 0.05 0.09 0.09 -0.04 1.49 1.67 3ekjA1 ILE 286 HG13 0.02 -0.01 -0.19 -0.04 1.21 0.99 3ekjA1 ILE 286 HG23 0.08 0.03 -0.13 -0.04 0.93 0.86 3ekjA1 ILE 286 HD13 0.03 0.01 -0.01 -0.04 0.88 0.87 3ekjA1 ASP 287 H 0.08 0.18 0.18 -0.55 8.40 8.29 3ekjA1 ASP 287 HA 0.00 0.08 0.29 -0.75 4.63 4.25 3ekjA1 ASP 287 HB2 -0.15 0.13 -0.10 -0.04 2.71 2.55 3ekjA1 ASP 287 HB3 -0.09 0.04 0.15 -0.04 2.70 2.75 3ekjA1 PHE 288 H 0.23 0.04 -0.25 -0.55 8.34 7.80 3ekjA1 PHE 288 HA -0.01 -0.03 0.65 -0.75 4.62 4.47 3ekjA1 PHE 288 HB2 -0.01 0.03 -0.05 -0.04 3.15 3.08 3ekjA1 PHE 288 HB3 -0.07 0.03 -0.06 -0.04 3.06 2.92 3ekjA1 PHE 288 HD2 -0.06 -0.07 -0.17 -0.04 7.28 6.94 3ekjA1 PHE 288 HE2 -0.24 0.06 -0.17 -0.04 7.38 6.99 3ekjA1 PHE 288 HZ -0.31 0.03 -0.28 -0.04 7.32 6.72 3ekjA1 LYS 289 H 0.05 0.10 0.26 -0.55 8.42 8.28 3ekjA1 LYS 289 HA 0.04 0.13 0.63 -0.75 4.32 4.36 3ekjA1 LYS 289 HB2 0.03 -0.14 0.26 -0.04 1.87 1.98 3ekjA1 LYS 289 HB3 0.02 -0.00 0.03 -0.04 1.79 1.80 3ekjA1 LYS 289 HG2 0.01 0.05 0.07 -0.04 1.46 1.55 3ekjA1 LYS 289 HG3 0.00 0.02 0.20 -0.04 1.46 1.64 3ekjA1 LYS 289 HD2 0.02 -0.07 0.06 -0.04 1.69 1.65 3ekjA1 LYS 289 HD3 0.01 0.00 0.03 -0.04 1.68 1.68 3ekjA1 LYS 289 HE2 0.01 0.47 0.29 -0.04 2.99 3.72 3ekjA1 LYS 289 HE3 0.01 -0.04 0.10 -0.04 2.99 3.03 3ekjA1 GLU 290 H 0.04 0.20 0.17 -0.55 8.60 8.46 3ekjA1 GLU 290 HA 0.01 0.08 0.23 -0.75 4.29 3.86 3ekjA1 GLU 290 HB2 0.03 -0.04 0.14 -0.04 2.09 2.18 3ekjA1 GLU 290 HB3 0.02 0.08 -0.02 -0.04 1.99 2.03 3ekjA1 GLU 290 HG2 0.07 0.01 0.05 -0.04 2.34 2.43 3ekjA1 GLU 290 HG3 0.06 0.01 0.05 -0.04 2.34 2.42 3ekjA1 ASP 291 H 0.01 0.01 -0.30 -0.55 8.40 7.58 3ekjA1 ASP 291 HA -0.01 0.28 0.78 -0.75 4.63 4.93 3ekjA1 ASP 291 HB2 0.00 0.07 0.15 -0.04 2.71 2.90 3ekjA1 ASP 291 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.62 3ekjA1 GLY 292 H 0.00 0.32 -0.41 -0.55 8.43 7.80 3ekjA1 GLY 292 HA2 0.01 0.17 0.50 -0.51 4.01 4.18 3ekjA1 GLY 292 HA3 0.02 -0.08 0.42 -0.51 4.01 3.86 3ekjA1 ASN 293 H -0.00 0.13 0.14 -0.55 8.53 8.25 3ekjA1 ASN 293 HA -0.03 0.26 0.54 -0.75 4.76 4.77 3ekjA1 ASN 293 HB2 0.00 0.01 0.05 -0.04 2.88 2.91 3ekjA1 ASN 293 HB3 -0.02 0.01 -0.06 -0.04 2.79 2.68 3ekjA1 ASN 293 HD21 0.04 0.04 -0.05 -0.04 7.03 7.01 3ekjA1 ASN 293 HD22 0.05 -0.01 -0.04 -0.04 7.74 7.70 3ekjA1 ILE 294 H -0.11 -0.03 -0.05 -0.55 8.25 7.51 3ekjA1 ILE 294 HA -0.31 0.21 0.67 -0.75 4.18 4.00 3ekjA1 ILE 294 HB -0.33 -0.12 0.11 -0.04 1.89 1.51 3ekjA1 ILE 294 HG12 -0.80 0.03 -0.07 -0.04 1.49 0.61 3ekjA1 ILE 294 HG13 -0.57 0.08 -0.11 -0.04 1.21 0.58 3ekjA1 ILE 294 HG23 -0.62 0.04 -0.11 -0.04 0.93 0.20 3ekjA1 ILE 294 HD13 -0.13 -0.04 -0.24 -0.04 0.88 0.42 3ekjA1 LEU 295 H -0.22 -0.01 0.03 -0.55 8.37 7.62 3ekjA1 LEU 295 HA -0.43 0.34 0.52 -0.75 4.35 4.03 3ekjA1 LEU 295 HB2 -0.11 0.06 0.00 -0.04 1.64 1.55 3ekjA1 LEU 295 HB3 -0.21 0.10 0.06 -0.04 1.64 1.54 3ekjA1 LEU 295 HG -0.18 -0.21 -0.05 -0.04 1.64 1.17 3ekjA1 LEU 295 HD13 0.02 -0.00 -0.33 -0.04 0.93 0.58 3ekjA1 LEU 295 HD23 -0.39 0.03 -0.09 -0.04 0.89 0.39 3ekjA1 GLY 296 H -0.13 -0.19 -0.60 -0.55 8.43 6.96 3ekjA1 GLY 296 HA2 -0.04 0.10 0.31 -0.51 4.01 3.88 3ekjA1 GLY 296 HA3 -0.04 0.32 0.01 -0.51 4.01 3.79 3ekjA1 HIS 297 H -0.30 0.19 -1.02 -0.55 8.41 6.73 3ekjA1 HIS 297 HA -0.09 -0.02 0.27 -0.75 4.63 4.03 3ekjA1 HIS 297 HB2 -0.07 0.14 -0.29 -0.04 3.26 3.01 3ekjA1 HIS 297 HB3 -0.05 -0.08 0.15 -0.04 3.20 3.17 3ekjA1 HIS 297 HD2 -0.10 -0.14 -0.13 -0.04 6.97 6.55 3ekjA1 HIS 297 HE1 -0.20 0.00 -0.09 -0.04 7.75 7.42 3ekjA1 LYS 298 H -0.03 0.40 0.01 -0.55 8.42 8.25 3ekjA1 LYS 298 HA 0.03 0.26 0.86 -0.75 4.32 4.71 3ekjA1 LYS 298 HB2 -0.00 -0.09 0.04 -0.04 1.87 1.77 3ekjA1 LYS 298 HB3 0.01 -0.14 0.17 -0.04 1.79 1.80 3ekjA1 LYS 298 HG2 0.01 0.04 -0.11 -0.04 1.46 1.37 3ekjA1 LYS 298 HG3 0.00 0.09 -0.55 -0.04 1.46 0.96 3ekjA1 LYS 298 HD2 0.00 -0.11 -0.15 -0.04 1.69 1.39 3ekjA1 LYS 298 HD3 0.01 -0.09 -0.03 -0.04 1.68 1.52 3ekjA1 LYS 298 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.87 3ekjA1 LYS 298 HE3 -0.00 0.11 -0.06 -0.04 2.99 3.01 3ekjA1 LEU 299 H 0.02 0.13 -0.04 -0.55 8.37 7.93 3ekjA1 LEU 299 HA 0.04 0.15 0.90 -0.75 4.35 4.69 3ekjA1 LEU 299 HB2 -0.02 -0.07 0.02 -0.04 1.64 1.52 3ekjA1 LEU 299 HB3 0.00 0.13 -0.05 -0.04 1.64 1.68 3ekjA1 LEU 299 HG -0.04 -0.01 -0.13 -0.04 1.64 1.42 3ekjA1 LEU 299 HD13 -0.17 -0.03 -0.14 -0.04 0.93 0.55 3ekjA1 LEU 299 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.63 3ekjA1 GLU 300 H 0.06 0.64 0.16 -0.55 8.60 8.91 3ekjA1 GLU 300 HA 0.08 -0.02 0.41 -0.75 4.29 4.01 3ekjA1 GLU 300 HB2 0.06 0.02 0.10 -0.04 2.09 2.23 3ekjA1 GLU 300 HB3 0.07 0.06 -0.07 -0.04 1.99 2.00 3ekjA1 GLU 300 HG2 0.05 -0.07 -0.01 -0.04 2.34 2.27 3ekjA1 GLU 300 HG3 0.05 0.11 -0.14 -0.04 2.34 2.32 3ekjA1 TYR 301 H 0.18 0.02 0.17 -0.55 8.29 8.11 3ekjA1 TYR 301 HA 0.05 0.11 0.78 -0.75 4.56 4.74 3ekjA1 TYR 301 HB2 0.03 0.04 0.11 -0.04 3.06 3.20 3ekjA1 TYR 301 HB3 0.01 -0.10 0.18 -0.04 2.98 3.03 3ekjA1 TYR 301 HD2 0.05 -0.04 -0.06 -0.04 7.15 7.06 3ekjA1 TYR 301 HE2 -0.09 -0.07 -0.20 -0.04 6.85 6.45 3ekjA1 ASN 302 H 0.17 -0.02 0.11 -0.55 8.53 8.24 3ekjA1 ASN 302 HA -0.05 0.16 0.55 -0.75 4.76 4.66 3ekjA1 ASN 302 HB2 0.07 0.03 0.03 -0.04 2.88 2.97 3ekjA1 ASN 302 HB3 0.04 -0.18 0.21 -0.04 2.79 2.82 3ekjA1 ASN 302 HD21 0.09 0.01 0.05 -0.04 7.03 7.14 3ekjA1 ASN 302 HD22 0.07 0.02 0.04 -0.04 7.74 7.83 3ekjA1 THR 303 H 0.00 -0.04 0.23 -0.55 8.28 7.92 3ekjA1 THR 303 HA 0.02 0.23 0.28 -0.75 4.39 4.17 3ekjA1 THR 303 HB 0.01 0.06 0.16 -0.04 4.32 4.51 3ekjA1 THR 303 HG23 0.00 0.05 -0.09 -0.04 1.22 1.14 3ekjA1 ARG 304 H 0.02 -0.03 0.20 -0.55 8.46 8.10 3ekjA1 ARG 304 HA 0.02 0.05 0.39 -0.75 4.34 4.04 3ekjA1 ARG 304 HB2 0.02 0.13 -0.06 -0.04 1.90 1.95 3ekjA1 ARG 304 HB3 0.02 0.04 0.23 -0.04 1.80 2.04 3ekjA1 ARG 304 HG2 0.03 -0.02 0.12 -0.04 1.67 1.75 3ekjA1 ARG 304 HG3 0.03 -0.04 -0.04 -0.04 1.67 1.57 3ekjA1 ARG 304 HD2 0.02 0.04 0.02 -0.04 3.22 3.26 3ekjA1 ARG 304 HD3 0.02 0.01 0.06 -0.04 3.22 3.27 3ekjA1 ASP 305 H 0.01 0.03 -0.89 -0.55 8.40 7.00 3ekjA1 ASP 305 HA 0.01 0.15 0.66 -0.75 4.63 4.70 3ekjA1 ASP 305 HB2 0.01 0.00 0.06 -0.04 2.71 2.74 3ekjA1 ASP 305 HB3 0.00 0.02 0.17 -0.04 2.70 2.85 3ekjA1 GLN 306 H 0.01 0.32 -0.69 -0.55 8.47 7.57 3ekjA1 GLN 306 HA 0.01 0.18 0.68 -0.75 4.36 4.48 3ekjA1 GLN 306 HB2 0.02 -0.25 -0.02 -0.04 2.15 1.86 3ekjA1 GLN 306 HB3 0.02 0.20 -0.07 -0.04 2.02 2.13 3ekjA1 GLN 306 HG2 0.02 0.13 -0.06 -0.04 2.40 2.45 3ekjA1 GLN 306 HG3 0.01 -0.04 -0.36 -0.04 2.39 1.96 3ekjA1 GLN 306 HE21 -0.00 -0.08 0.02 -0.04 6.97 6.86 3ekjA1 GLN 306 HE22 0.01 0.07 0.08 -0.04 7.69 7.81 3ekjA1 LEU 307 H 0.02 0.16 0.11 -0.55 8.37 8.12 3ekjA1 LEU 307 HA 0.03 0.08 0.52 -0.75 4.35 4.23 3ekjA1 LEU 307 HB2 0.05 0.02 -0.01 -0.04 1.64 1.67 3ekjA1 LEU 307 HB3 0.06 -0.10 0.04 -0.04 1.64 1.60 3ekjA1 LEU 307 HG 0.19 0.01 -0.04 -0.04 1.64 1.75 3ekjA1 LEU 307 HD13 0.02 0.02 -0.01 -0.04 0.93 0.91 3ekjA1 LEU 307 HD23 0.07 0.01 -0.04 -0.04 0.89 0.90 3ekjA1 THR 308 H -0.00 0.07 0.13 -0.55 8.28 7.92 3ekjA1 THR 308 HA 0.02 0.28 0.64 -0.75 4.39 4.57 3ekjA1 THR 308 HB -0.02 -0.27 -0.00 -0.04 4.32 3.99 3ekjA1 THR 308 HG23 0.00 -0.01 0.11 -0.04 1.22 1.28 3ekjA1 GLU 309 H 0.01 0.21 0.14 -0.55 8.60 8.42 3ekjA1 GLU 309 HA 0.04 0.16 0.50 -0.75 4.29 4.24 3ekjA1 GLU 309 HB2 0.01 -0.05 0.18 -0.04 2.09 2.19 3ekjA1 GLU 309 HB3 0.01 0.06 0.01 -0.04 1.99 2.03 3ekjA1 GLU 309 HG2 0.02 0.06 -0.01 -0.04 2.34 2.36 3ekjA1 GLU 309 HG3 0.03 0.02 -0.00 -0.04 2.34 2.35 3ekjA1 GLU 310 H -0.02 0.12 -0.02 -0.55 8.60 8.14 3ekjA1 GLU 310 HA -0.03 0.11 0.14 -0.75 4.29 3.75 3ekjA1 GLU 310 HB2 -0.02 -0.02 0.10 -0.04 2.09 2.11 3ekjA1 GLU 310 HB3 -0.04 0.07 -0.01 -0.04 1.99 1.97 3ekjA1 GLU 310 HG2 -0.03 0.01 0.05 -0.04 2.34 2.33 3ekjA1 GLU 310 HG3 -0.02 0.01 0.00 -0.04 2.34 2.29 3ekjA1 GLN 311 H -0.07 -0.07 -0.66 -0.55 8.47 7.12 3ekjA1 GLN 311 HA -0.29 0.16 0.66 -0.75 4.36 4.14 3ekjA1 GLN 311 HB2 -0.08 -0.14 0.10 -0.04 2.15 1.98 3ekjA1 GLN 311 HB3 -0.12 0.09 0.04 -0.04 2.02 1.98 3ekjA1 GLN 311 HG2 -0.35 0.06 -0.02 -0.04 2.40 2.05 3ekjA1 GLN 311 HG3 -0.15 0.05 0.04 -0.04 2.39 2.28 3ekjA1 GLN 311 HE21 0.01 0.10 0.04 -0.04 6.97 7.09 3ekjA1 GLN 311 HE22 -0.02 -0.05 0.04 -0.04 7.69 7.62 3ekjA1 ILE 312 H -0.07 0.63 -0.02 -0.55 8.25 8.24 3ekjA1 ILE 312 HA 0.01 0.05 0.44 -0.75 4.18 3.94 3ekjA1 ILE 312 HB 0.10 0.04 0.12 -0.04 1.89 2.12 3ekjA1 ILE 312 HG12 0.05 -0.01 -0.06 -0.04 1.49 1.42 3ekjA1 ILE 312 HG13 0.04 0.11 -0.06 -0.04 1.21 1.26 3ekjA1 ILE 312 HG23 0.24 -0.00 -0.17 -0.04 0.93 0.96 3ekjA1 ILE 312 HD13 0.21 -0.02 -0.19 -0.04 0.88 0.85 3ekjA1 ALA 313 H -0.02 0.60 -0.10 -0.55 8.40 8.34 3ekjA1 ALA 313 HA 0.03 0.05 0.37 -0.75 4.34 4.03 3ekjA1 ALA 313 HB3 -0.01 0.01 0.00 -0.04 1.41 1.37 3ekjA1 GLU 314 H -0.13 0.30 -0.38 -0.55 8.60 7.85 3ekjA1 GLU 314 HA 0.00 0.03 0.45 -0.75 4.29 4.02 3ekjA1 GLU 314 HB2 -0.27 0.14 0.18 -0.04 2.09 2.10 3ekjA1 GLU 314 HB3 -0.08 0.02 -0.08 -0.04 1.99 1.81 3ekjA1 GLU 314 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 3ekjA1 GLU 314 HG3 -0.06 0.04 0.07 -0.04 2.34 2.35 3ekjA1 PHE 315 H -0.21 0.40 -0.15 -0.55 8.34 7.83 3ekjA1 PHE 315 HA 0.36 0.04 0.37 -0.75 4.62 4.64 3ekjA1 PHE 315 HB2 0.30 0.09 0.06 -0.04 3.15 3.55 3ekjA1 PHE 315 HB3 0.62 -0.04 -0.01 -0.04 3.06 3.59 3ekjA1 PHE 315 HD2 0.06 -0.03 -0.05 -0.04 7.28 7.22 3ekjA1 PHE 315 HE2 -0.02 -0.02 -0.08 -0.04 7.38 7.22 3ekjA1 PHE 315 HZ -0.03 -0.01 -0.06 -0.04 7.32 7.17 3ekjA1 LYS 316 H 0.26 0.52 -0.30 -0.55 8.42 8.35 3ekjA1 LYS 316 HA -0.33 0.02 0.33 -0.75 4.32 3.59 3ekjA1 LYS 316 HB2 -0.04 0.07 0.07 -0.04 1.87 1.92 3ekjA1 LYS 316 HB3 -0.11 0.07 0.04 -0.04 1.79 1.74 3ekjA1 LYS 316 HG2 -0.76 -0.05 0.04 -0.04 1.46 0.66 3ekjA1 LYS 316 HG3 -0.99 -0.00 -0.02 -0.04 1.46 0.41 3ekjA1 LYS 316 HD2 -0.28 -0.02 -0.07 -0.04 1.69 1.28 3ekjA1 LYS 316 HD3 -0.27 0.01 -0.12 -0.04 1.68 1.27 3ekjA1 LYS 316 HE2 -1.18 0.00 -0.04 -0.04 2.99 1.73 3ekjA1 LYS 316 HE3 -0.53 -0.00 -0.06 -0.04 2.99 2.35 3ekjA1 GLU 317 H 0.07 0.49 -0.20 -0.55 8.60 8.41 3ekjA1 GLU 317 HA -0.01 0.01 0.30 -0.75 4.29 3.84 3ekjA1 GLU 317 HB2 0.01 0.18 0.14 -0.04 2.09 2.39 3ekjA1 GLU 317 HB3 0.03 0.02 -0.01 -0.04 1.99 1.99 3ekjA1 GLU 317 HG2 -0.02 -0.04 -0.02 -0.04 2.34 2.23 3ekjA1 GLU 317 HG3 -0.02 -0.01 -0.01 -0.04 2.34 2.27 3ekjA1 ALA 318 H 0.19 0.73 -0.04 -0.55 8.40 8.74 3ekjA1 ALA 318 HA 0.13 0.03 0.54 -0.75 4.34 4.29 3ekjA1 ALA 318 HB3 0.29 0.01 0.05 -0.04 1.41 1.72 3ekjA1 PHE 319 H 0.41 0.74 -0.09 -0.55 8.34 8.86 3ekjA1 PHE 319 HA -0.00 -0.07 0.20 -0.75 4.62 4.00 3ekjA1 PHE 319 HB2 0.21 0.04 0.11 -0.04 3.15 3.48 3ekjA1 PHE 319 HB3 0.16 0.10 0.17 -0.04 3.06 3.45 3ekjA1 PHE 319 HD2 -0.37 0.02 -0.22 -0.04 7.28 6.67 3ekjA1 PHE 319 HE2 -0.01 -0.01 -0.29 -0.04 7.38 7.03 3ekjA1 PHE 319 HZ 0.05 0.11 -0.24 -0.04 7.32 7.20 3ekjA1 SER 320 H 0.22 0.66 -0.21 -0.55 8.46 8.58 3ekjA1 SER 320 HA 0.24 -0.03 0.22 -0.75 4.49 4.18 3ekjA1 SER 320 HB2 0.14 -0.04 0.06 -0.04 3.95 4.07 3ekjA1 SER 320 HB3 0.20 -0.03 0.05 -0.04 3.93 4.11 3ekjA1 LEU 321 H -0.01 0.39 -0.40 -0.55 8.37 7.80 3ekjA1 LEU 321 HA -0.15 -0.01 0.47 -0.75 4.35 3.90 3ekjA1 LEU 321 HB2 -0.17 0.19 0.24 -0.04 1.64 1.86 3ekjA1 LEU 321 HB3 -0.66 0.00 0.08 -0.04 1.64 1.02 3ekjA1 LEU 321 HG -0.51 -0.06 -0.06 -0.04 1.64 0.98 3ekjA1 LEU 321 HD13 -0.14 -0.01 0.05 -0.04 0.93 0.78 3ekjA1 LEU 321 HD23 -0.31 -0.02 0.01 -0.04 0.89 0.53 3ekjA1 PHE 322 H -0.05 0.43 -0.18 -0.55 8.34 7.99 3ekjA1 PHE 322 HA -0.08 0.08 0.58 -0.75 4.62 4.46 3ekjA1 PHE 322 HB2 -0.24 0.14 0.05 -0.04 3.15 3.06 3ekjA1 PHE 322 HB3 -0.15 -0.14 0.15 -0.04 3.06 2.89 3ekjA1 PHE 322 HD2 -0.08 0.09 -0.02 -0.04 7.28 7.23 3ekjA1 PHE 322 HE2 -0.02 0.01 -0.06 -0.04 7.38 7.27 3ekjA1 PHE 322 HZ -0.01 0.01 -0.10 -0.04 7.32 7.18 3ekjA1 ASP 323 H -0.04 0.37 -0.50 -0.55 8.40 7.69 3ekjA1 ASP 323 HA -0.06 0.10 0.73 -0.75 4.63 4.65 3ekjA1 ASP 323 HB2 0.01 0.08 -0.01 -0.04 2.71 2.74 3ekjA1 ASP 323 HB3 0.10 0.25 0.25 -0.04 2.70 3.26 3ekjA1 LYS 324 H -0.00 0.23 0.18 -0.55 8.42 8.28 3ekjA1 LYS 324 HA -0.00 0.17 0.08 -0.75 4.32 3.81 3ekjA1 LYS 324 HB2 0.01 -0.07 0.07 -0.04 1.87 1.83 3ekjA1 LYS 324 HB3 0.01 0.01 0.08 -0.04 1.79 1.84 3ekjA1 LYS 324 HG2 0.02 0.06 0.01 -0.04 1.46 1.51 3ekjA1 LYS 324 HG3 0.02 0.13 0.15 -0.04 1.46 1.72 3ekjA1 LYS 324 HD2 0.01 -0.06 0.06 -0.04 1.69 1.65 3ekjA1 LYS 324 HD3 0.01 -0.01 0.03 -0.04 1.68 1.68 3ekjA1 LYS 324 HE2 0.06 0.05 0.03 -0.04 2.99 3.09 3ekjA1 LYS 324 HE3 0.04 -0.03 0.05 -0.04 2.99 3.02 3ekjA1 ASP 325 H 0.01 -0.00 -0.11 -0.55 8.40 7.75 3ekjA1 ASP 325 HA 0.02 0.26 0.90 -0.75 4.63 5.05 3ekjA1 ASP 325 HB2 0.02 -0.14 0.05 -0.04 2.71 2.60 3ekjA1 ASP 325 HB3 0.02 0.07 0.14 -0.04 2.70 2.88 3ekjA1 GLY 326 H 0.04 0.22 -0.24 -0.55 8.43 7.90 3ekjA1 GLY 326 HA2 0.11 0.11 0.32 -0.51 4.01 4.04 3ekjA1 GLY 326 HA3 0.07 0.14 0.49 -0.51 4.01 4.20 3ekjA1 ASP 327 H 0.03 -0.08 -0.41 -0.55 8.40 7.40 3ekjA1 ASP 327 HA 0.03 0.16 0.31 -0.75 4.63 4.37 3ekjA1 ASP 327 HB2 0.02 0.05 0.06 -0.04 2.71 2.79 3ekjA1 ASP 327 HB3 0.02 0.05 0.04 -0.04 2.70 2.77 3ekjA1 GLY 328 H -0.01 -0.04 -0.43 -0.55 8.43 7.40 3ekjA1 GLY 328 HA2 -0.57 -0.01 0.23 -0.51 4.01 3.15 3ekjA1 GLY 328 HA3 -0.28 0.50 0.91 -0.51 4.01 4.63 3ekjA1 GLY 329 H 0.03 -0.07 -0.05 -0.55 8.43 7.79 3ekjA1 GLY 329 HA2 0.21 0.48 1.04 -0.51 4.01 5.23 3ekjA1 GLY 329 HA3 0.07 -0.06 0.22 -0.51 4.01 3.72 3ekjA1 ILE 330 H 0.10 0.57 0.31 -0.55 8.25 8.69 3ekjA1 ILE 330 HA -0.11 0.07 0.65 -0.75 4.18 4.04 3ekjA1 ILE 330 HB -0.25 -0.01 0.06 -0.04 1.89 1.65 3ekjA1 ILE 330 HG12 -0.04 0.04 -0.01 -0.04 1.49 1.44 3ekjA1 ILE 330 HG13 -0.08 0.04 -0.11 -0.04 1.21 1.02 3ekjA1 ILE 330 HG23 -0.95 0.02 -0.25 -0.04 0.93 -0.30 3ekjA1 ILE 330 HD13 -0.37 -0.01 -0.12 -0.04 0.88 0.33 3ekjA1 THR 331 H -0.05 0.09 0.13 -0.55 8.28 7.90 3ekjA1 THR 331 HA -0.01 0.29 0.72 -0.75 4.39 4.65 3ekjA1 THR 331 HB -0.01 0.04 0.16 -0.04 4.32 4.47 3ekjA1 THR 331 HG23 -0.01 0.02 0.07 -0.04 1.22 1.25 3ekjA1 THR 332 H -0.01 0.18 0.25 -0.55 8.28 8.15 3ekjA1 THR 332 HA -0.02 0.15 0.15 -0.75 4.39 3.92 3ekjA1 THR 332 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 3ekjA1 THR 332 HG23 -0.00 -0.00 -0.11 -0.04 1.22 1.07 3ekjA1 LYS 333 H -0.03 0.11 0.08 -0.55 8.42 8.03 3ekjA1 LYS 333 HA -0.03 0.07 0.48 -0.75 4.32 4.08 3ekjA1 LYS 333 HB2 -0.04 -0.04 0.03 -0.04 1.87 1.78 3ekjA1 LYS 333 HB3 -0.04 0.04 0.02 -0.04 1.79 1.77 3ekjA1 LYS 333 HG2 -0.02 0.03 0.08 -0.04 1.46 1.52 3ekjA1 LYS 333 HG3 -0.02 -0.04 0.11 -0.04 1.46 1.48 3ekjA1 LYS 333 HD2 -0.02 0.00 0.03 -0.04 1.69 1.66 3ekjA1 LYS 333 HD3 -0.02 0.02 0.02 -0.04 1.68 1.66 3ekjA1 LYS 333 HE2 -0.01 0.01 0.03 -0.04 2.99 2.97 3ekjA1 LYS 333 HE3 -0.01 0.01 0.04 -0.04 2.99 2.98 3ekjA1 GLN 334 H -0.07 0.08 -0.68 -0.55 8.47 7.26 3ekjA1 GLN 334 HA -0.15 -0.01 0.20 -0.75 4.36 3.64 3ekjA1 GLN 334 HB2 -0.09 -0.14 0.00 -0.04 2.15 1.88 3ekjA1 GLN 334 HB3 -0.14 0.27 -0.03 -0.04 2.02 2.08 3ekjA1 GLN 334 HG2 -0.22 0.04 -0.00 -0.04 2.40 2.17 3ekjA1 GLN 334 HG3 -0.18 -0.06 0.09 -0.04 2.39 2.20 3ekjA1 GLN 334 HE21 0.03 -0.01 0.16 -0.04 6.97 7.10 3ekjA1 GLN 334 HE22 0.10 -0.05 0.11 -0.04 7.69 7.81 3ekjA1 LEU 335 H -0.09 0.51 -0.30 -0.55 8.37 7.94 3ekjA1 LEU 335 HA -0.13 0.02 0.30 -0.75 4.35 3.78 3ekjA1 LEU 335 HB2 -0.02 0.12 0.13 -0.04 1.64 1.83 3ekjA1 LEU 335 HB3 -0.03 -0.05 0.07 -0.04 1.64 1.59 3ekjA1 LEU 335 HG 0.05 -0.04 -0.16 -0.04 1.64 1.44 3ekjA1 LEU 335 HD13 0.13 -0.00 -0.03 -0.04 0.93 0.99 3ekjA1 LEU 335 HD23 0.03 -0.01 -0.04 -0.04 0.89 0.83 3ekjA1 GLY 336 H -0.08 0.29 -0.12 -0.55 8.43 7.97 3ekjA1 GLY 336 HA2 -0.04 0.04 0.36 -0.51 4.01 3.85 3ekjA1 GLY 336 HA3 -0.06 0.05 0.28 -0.51 4.01 3.77 3ekjA1 THR 337 H -0.22 0.29 -0.19 -0.55 8.28 7.61 3ekjA1 THR 337 HA -0.19 0.03 0.39 -0.75 4.39 3.86 3ekjA1 THR 337 HB -0.98 0.05 0.08 -0.04 4.32 3.43 3ekjA1 THR 337 HG23 -0.25 -0.01 -0.02 -0.04 1.22 0.90 3ekjA1 VAL 338 H -0.58 0.41 -0.06 -0.55 8.24 7.45 3ekjA1 VAL 338 HA -0.23 0.03 0.34 -0.75 4.13 3.52 3ekjA1 VAL 338 HB -0.26 0.17 0.08 -0.04 2.12 2.06 3ekjA1 VAL 338 HG13 -0.17 -0.02 -0.23 -0.04 0.97 0.51 3ekjA1 VAL 338 HG23 -0.35 0.02 -0.04 -0.04 0.95 0.54 3ekjA1 MET 339 H -0.08 0.44 -0.30 -0.55 8.47 7.99 3ekjA1 MET 339 HA 0.12 -0.02 0.29 -0.75 4.52 4.16 3ekjA1 MET 339 HB2 -0.01 0.21 0.15 -0.04 2.15 2.45 3ekjA1 MET 339 HB3 0.03 -0.09 -0.14 -0.04 2.03 1.80 3ekjA1 MET 339 HG2 0.04 0.33 -0.02 -0.04 2.63 2.94 3ekjA1 MET 339 HG3 0.02 -0.12 -0.17 -0.04 2.56 2.24 3ekjA1 MET 339 HE3 0.01 -0.02 -0.12 -0.04 2.10 1.94 3ekjA1 ARG 340 H -0.03 0.48 -0.17 -0.55 8.46 8.18 3ekjA1 ARG 340 HA 0.03 0.40 0.47 -0.75 4.34 4.49 3ekjA1 ARG 340 HB2 -0.02 0.11 0.22 -0.04 1.90 2.17 3ekjA1 ARG 340 HB3 0.02 -0.09 0.02 -0.04 1.80 1.71 3ekjA1 ARG 340 HG2 0.01 -0.00 0.07 -0.04 1.67 1.70 3ekjA1 ARG 340 HG3 -0.01 0.05 0.08 -0.04 1.67 1.74 3ekjA1 ARG 340 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 3ekjA1 ARG 340 HD3 -0.00 -0.06 -0.01 -0.04 3.22 3.10 3ekjA1 SER 341 H 0.07 0.53 -0.08 -0.55 8.46 8.43 3ekjA1 SER 341 HA 0.12 0.00 0.44 -0.75 4.49 4.29 3ekjA1 SER 341 HB2 0.21 -0.05 0.11 -0.04 3.95 4.18 3ekjA1 SER 341 HB3 0.32 -0.06 0.10 -0.04 3.93 4.25 3ekjA1 LEU 342 H 0.12 0.33 -0.80 -0.55 8.37 7.48 3ekjA1 LEU 342 HA 0.13 0.13 0.83 -0.75 4.35 4.69 3ekjA1 LEU 342 HB2 0.18 0.10 0.08 -0.04 1.64 1.95 3ekjA1 LEU 342 HB3 0.22 -0.08 0.15 -0.04 1.64 1.88 3ekjA1 LEU 342 HG 0.26 0.15 -0.11 -0.04 1.64 1.89 3ekjA1 LEU 342 HD13 0.40 -0.03 -0.05 -0.04 0.93 1.21 3ekjA1 LEU 342 HD23 0.35 -0.02 -0.12 -0.04 0.89 1.06 3ekjA1 GLY 343 H 0.08 0.68 -0.13 -0.55 8.43 8.52 3ekjA1 GLY 343 HA2 0.05 -0.01 0.37 -0.51 4.01 3.91 3ekjA1 GLY 343 HA3 0.05 0.04 0.66 -0.51 4.01 4.26 3ekjA1 GLN 344 H 0.08 0.09 -0.49 -0.55 8.47 7.60 3ekjA1 GLN 344 HA 0.04 0.02 0.39 -0.75 4.36 4.06 3ekjA1 GLN 344 HB2 0.07 0.14 -0.01 -0.04 2.15 2.31 3ekjA1 GLN 344 HB3 0.04 -0.11 -0.01 -0.04 2.02 1.90 3ekjA1 GLN 344 HG2 0.06 -0.02 -0.04 -0.04 2.40 2.37 3ekjA1 GLN 344 HG3 0.10 0.08 -0.06 -0.04 2.39 2.48 3ekjA1 GLN 344 HE21 0.05 0.02 -0.04 -0.04 6.97 6.96 3ekjA1 GLN 344 HE22 0.07 -0.01 -0.03 -0.04 7.69 7.68 3ekjA1 ASN 345 H 0.02 0.10 -0.01 -0.55 8.53 8.09 3ekjA1 ASN 345 HA 0.01 0.19 0.71 -0.75 4.76 4.92 3ekjA1 ASN 345 HB2 0.02 0.14 -0.22 -0.04 2.88 2.77 3ekjA1 ASN 345 HB3 0.01 -0.07 0.13 -0.04 2.79 2.82 3ekjA1 ASN 345 HD21 0.01 -0.04 -0.05 -0.04 7.03 6.90 3ekjA1 ASN 345 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.67 3ekjA1 PRO 346 HA 0.00 0.08 0.67 -0.51 4.44 4.68 3ekjA1 PRO 346 HB2 -0.00 0.03 -0.16 -0.04 2.28 2.11 3ekjA1 PRO 346 HB3 0.00 0.06 -0.05 -0.04 2.02 1.99 3ekjA1 PRO 346 HG2 -0.01 -0.03 0.00 -0.04 2.03 1.95 3ekjA1 PRO 346 HG3 0.01 0.07 -0.06 -0.04 2.03 2.00 3ekjA1 PRO 346 HD2 -0.00 0.11 0.10 -0.04 3.68 3.85 3ekjA1 PRO 346 HD3 0.01 0.20 -0.18 -0.04 3.65 3.65 3ekjA1 THR 347 H -0.00 0.13 0.20 -0.55 8.28 8.06 3ekjA1 THR 347 HA -0.00 0.17 0.58 -0.75 4.39 4.38 3ekjA1 THR 347 HB -0.00 0.05 0.19 -0.04 4.32 4.51 3ekjA1 THR 347 HG23 -0.00 0.06 0.12 -0.04 1.22 1.35 3ekjA1 GLU 348 H -0.01 0.21 0.17 -0.55 8.60 8.43 3ekjA1 GLU 348 HA -0.01 0.11 0.52 -0.75 4.29 4.16 3ekjA1 GLU 348 HB2 -0.01 -0.01 0.10 -0.04 2.09 2.13 3ekjA1 GLU 348 HB3 -0.01 0.04 0.05 -0.04 1.99 2.04 3ekjA1 GLU 348 HG2 -0.01 0.04 0.07 -0.04 2.34 2.40 3ekjA1 GLU 348 HG3 -0.01 0.03 0.05 -0.04 2.34 2.37 3ekjA1 ALA 349 H -0.00 0.04 -0.22 -0.55 8.40 7.68 3ekjA1 ALA 349 HA -0.00 0.15 0.64 -0.75 4.34 4.37 3ekjA1 ALA 349 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 3ekjA1 GLU 350 H -0.00 -0.01 -0.12 -0.55 8.60 7.91 3ekjA1 GLU 350 HA -0.01 0.05 0.35 -0.75 4.29 3.93 3ekjA1 GLU 350 HB2 -0.00 -0.03 0.20 -0.04 2.09 2.21 3ekjA1 GLU 350 HB3 -0.01 0.06 -0.01 -0.04 1.99 2.00 3ekjA1 GLU 350 HG2 -0.01 0.08 0.07 -0.04 2.34 2.43 3ekjA1 GLU 350 HG3 -0.00 -0.06 0.07 -0.04 2.34 2.31 3ekjA1 LEU 351 H -0.01 0.36 -0.28 -0.55 8.37 7.89 3ekjA1 LEU 351 HA -0.00 0.07 0.46 -0.75 4.35 4.12 3ekjA1 LEU 351 HB2 -0.01 -0.01 0.10 -0.04 1.64 1.68 3ekjA1 LEU 351 HB3 -0.01 0.00 -0.06 -0.04 1.64 1.54 3ekjA1 LEU 351 HG -0.01 0.01 -0.14 -0.04 1.64 1.47 3ekjA1 LEU 351 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3ekjA1 LEU 351 HD23 -0.01 0.00 -0.08 -0.04 0.89 0.76 3ekjA1 GLN 352 H -0.01 0.37 -0.21 -0.55 8.47 8.08 3ekjA1 GLN 352 HA -0.00 0.02 0.25 -0.75 4.36 3.87 3ekjA1 GLN 352 HB2 -0.00 0.07 0.10 -0.04 2.15 2.27 3ekjA1 GLN 352 HB3 -0.00 -0.03 0.06 -0.04 2.02 2.00 3ekjA1 GLN 352 HG2 -0.01 0.01 0.14 -0.04 2.40 2.50 3ekjA1 GLN 352 HG3 -0.01 -0.02 0.11 -0.04 2.39 2.44 3ekjA1 GLN 352 HE21 -0.01 -0.02 0.00 -0.04 6.97 6.90 3ekjA1 GLN 352 HE22 -0.01 -0.01 0.00 -0.04 7.69 7.64 3ekjA1 ASP 353 H -0.01 0.31 -0.38 -0.55 8.40 7.78 3ekjA1 ASP 353 HA -0.00 0.06 0.51 -0.75 4.63 4.44 3ekjA1 ASP 353 HB2 -0.01 0.10 0.11 -0.04 2.71 2.87 3ekjA1 ASP 353 HB3 -0.01 0.00 -0.02 -0.04 2.70 2.63 3ekjA1 MET 354 H -0.01 0.36 -0.04 -0.55 8.47 8.23 3ekjA1 MET 354 HA -0.02 0.02 0.30 -0.75 4.52 4.07 3ekjA1 MET 354 HB2 0.00 0.10 0.11 -0.04 2.15 2.32 3ekjA1 MET 354 HB3 -0.01 -0.04 -0.01 -0.04 2.03 1.93 3ekjA1 MET 354 HG2 -0.04 0.01 0.05 -0.04 2.63 2.61 3ekjA1 MET 354 HG3 -0.02 0.15 0.15 -0.04 2.56 2.80 3ekjA1 MET 354 HE3 0.01 -0.01 -0.07 -0.04 2.10 2.00 3ekjA1 ILE 355 H 0.00 0.39 -0.34 -0.55 8.25 7.75 3ekjA1 ILE 355 HA 0.02 -0.00 0.28 -0.75 4.18 3.72 3ekjA1 ILE 355 HB 0.00 0.14 0.00 -0.04 1.89 1.99 3ekjA1 ILE 355 HG12 0.01 -0.06 -0.04 -0.04 1.49 1.36 3ekjA1 ILE 355 HG13 0.01 0.08 0.03 -0.04 1.21 1.29 3ekjA1 ILE 355 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.69 3ekjA1 ILE 355 HD13 -0.00 -0.05 -0.20 -0.04 0.88 0.59 3ekjA1 ASN 356 H 0.00 0.49 -0.26 -0.55 8.53 8.22 3ekjA1 ASN 356 HA 0.01 0.11 0.37 -0.75 4.76 4.49 3ekjA1 ASN 356 HB2 -0.00 0.09 0.19 -0.04 2.88 3.12 3ekjA1 ASN 356 HB3 0.00 -0.04 0.01 -0.04 2.79 2.72 3ekjA1 ASN 356 HD21 -0.00 -0.06 0.00 -0.04 7.03 6.93 3ekjA1 ASN 356 HD22 0.00 -0.03 0.01 -0.04 7.74 7.67 3ekjA1 GLU 357 H -0.00 0.45 0.02 -0.55 8.60 8.51 3ekjA1 GLU 357 HA 0.00 0.02 0.37 -0.75 4.29 3.93 3ekjA1 GLU 357 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 3ekjA1 GLU 357 HB3 -0.01 -0.00 -0.05 -0.04 1.99 1.88 3ekjA1 GLU 357 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.26 3ekjA1 GLU 357 HG3 -0.01 0.08 0.01 -0.04 2.34 2.38 3ekjA1 VAL 358 H -0.00 0.37 -0.13 -0.55 8.24 7.93 3ekjA1 VAL 358 HA 0.00 0.06 0.57 -0.75 4.13 4.01 3ekjA1 VAL 358 HB -0.00 0.16 0.07 -0.04 2.12 2.31 3ekjA1 VAL 358 HG13 0.00 -0.03 -0.16 -0.04 0.97 0.74 3ekjA1 VAL 358 HG23 -0.03 -0.02 -0.02 -0.04 0.95 0.84 3ekjA1 GLY 359 H 0.01 0.20 -0.46 -0.55 8.43 7.64 3ekjA1 GLY 359 HA2 0.02 -0.04 -0.11 -0.51 4.01 3.37 3ekjA1 GLY 359 HA3 0.01 0.20 0.28 -0.51 4.01 3.99 3ekjA1 GLY 364 HA2 -0.00 -0.09 0.25 -0.51 4.01 3.67 3ekjA1 GLY 364 HA3 -0.00 -0.05 0.21 -0.51 4.01 3.65 3ekjA1 THR 365 H 0.02 0.20 0.15 -0.55 8.28 8.11 3ekjA1 THR 365 HA 0.03 0.09 0.72 -0.75 4.39 4.48 3ekjA1 THR 365 HB 0.04 -0.04 0.05 -0.04 4.32 4.33 3ekjA1 THR 365 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.23 3ekjA1 ILE 366 H 0.06 0.69 0.35 -0.55 8.25 8.80 3ekjA1 ILE 366 HA 0.08 0.15 0.92 -0.75 4.18 4.58 3ekjA1 ILE 366 HB 0.12 0.00 0.11 -0.04 1.89 2.09 3ekjA1 ILE 366 HG12 0.06 0.06 -0.12 -0.04 1.49 1.45 3ekjA1 ILE 366 HG13 0.04 0.01 -0.36 -0.04 1.21 0.86 3ekjA1 ILE 366 HG23 0.20 0.04 -0.07 -0.04 0.93 1.06 3ekjA1 ILE 366 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.78 3ekjA1 ASP 367 H 0.08 0.11 0.14 -0.55 8.40 8.18 3ekjA1 ASP 367 HA 0.10 0.30 0.67 -0.75 4.63 4.94 3ekjA1 ASP 367 HB2 0.01 -0.10 0.11 -0.04 2.71 2.69 3ekjA1 ASP 367 HB3 0.00 0.01 0.00 -0.04 2.70 2.67 3ekjA1 PHE 368 H -0.01 0.37 0.24 -0.55 8.34 8.39 3ekjA1 PHE 368 HA -0.83 0.05 0.56 -0.75 4.62 3.65 3ekjA1 PHE 368 HB2 -0.55 0.05 0.13 -0.04 3.15 2.73 3ekjA1 PHE 368 HB3 -0.08 0.21 0.19 -0.04 3.06 3.33 3ekjA1 PHE 368 HD2 -0.44 0.09 -0.07 -0.04 7.28 6.82 3ekjA1 PHE 368 HE2 0.00 -0.01 -0.32 -0.04 7.38 7.02 3ekjA1 PHE 368 HZ 0.01 0.05 -0.09 -0.04 7.32 7.25 3ekjA1 PRO 369 HA -0.39 0.09 0.46 -0.51 4.44 4.09 3ekjA1 PRO 369 HB2 -0.04 -0.04 -0.10 -0.04 2.28 2.06 3ekjA1 PRO 369 HB3 -0.00 0.07 -0.17 -0.04 2.02 1.87 3ekjA1 PRO 369 HG2 0.08 0.20 -0.04 -0.04 2.03 2.22 3ekjA1 PRO 369 HG3 0.18 0.10 0.05 -0.04 2.03 2.32 3ekjA1 PRO 369 HD2 0.01 -0.04 0.10 -0.04 3.68 3.71 3ekjA1 PRO 369 HD3 0.16 0.30 0.21 -0.04 3.65 4.27 3ekjA1 GLN 370 H -0.06 0.10 -0.35 -0.55 8.47 7.62 3ekjA1 GLN 370 HA -0.07 0.10 0.38 -0.75 4.36 4.02 3ekjA1 GLN 370 HB2 0.03 -0.00 0.13 -0.04 2.15 2.27 3ekjA1 GLN 370 HB3 0.01 0.04 -0.03 -0.04 2.02 2.00 3ekjA1 GLN 370 HG2 -0.01 0.09 0.01 -0.04 2.40 2.45 3ekjA1 GLN 370 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.34 3ekjA1 GLN 370 HE21 0.04 0.18 0.12 -0.04 6.97 7.28 3ekjA1 GLN 370 HE22 0.04 0.01 0.01 -0.04 7.69 7.71 3ekjA1 PHE 371 H 0.06 0.68 -0.13 -0.55 8.34 8.39 3ekjA1 PHE 371 HA -0.08 -0.05 0.28 -0.75 4.62 4.02 3ekjA1 PHE 371 HB2 0.18 0.03 0.06 -0.04 3.15 3.37 3ekjA1 PHE 371 HB3 -0.30 0.12 0.16 -0.04 3.06 3.01 3ekjA1 PHE 371 HD2 0.01 0.01 -0.07 -0.04 7.28 7.18 3ekjA1 PHE 371 HE2 0.12 -0.02 -0.06 -0.04 7.38 7.38 3ekjA1 PHE 371 HZ -0.02 0.02 -0.12 -0.04 7.32 7.17 3ekjA1 LEU 372 H -0.48 0.69 -0.40 -0.55 8.37 7.63 3ekjA1 LEU 372 HA -0.66 -0.07 0.27 -0.75 4.35 3.14 3ekjA1 LEU 372 HB2 -0.98 0.24 0.14 -0.04 1.64 1.00 3ekjA1 LEU 372 HB3 -0.50 0.10 0.03 -0.04 1.64 1.24 3ekjA1 LEU 372 HG -0.40 -0.06 -0.04 -0.04 1.64 1.10 3ekjA1 LEU 372 HD13 -0.49 -0.02 -0.04 -0.04 0.93 0.34 3ekjA1 LEU 372 HD23 -1.34 -0.01 -0.10 -0.04 0.89 -0.60 3ekjA1 THR 373 H -0.25 0.53 -0.24 -0.55 8.28 7.78 3ekjA1 THR 373 HA -0.16 -0.00 0.42 -0.75 4.39 3.90 3ekjA1 THR 373 HB -0.10 0.00 0.11 -0.04 4.32 4.29 3ekjA1 THR 373 HG23 -0.06 -0.02 -0.04 -0.04 1.22 1.06 3ekjA1 MET 374 H -0.16 0.62 0.04 -0.55 8.47 8.42 3ekjA1 MET 374 HA -0.11 -0.03 0.41 -0.75 4.52 4.03 3ekjA1 MET 374 HB2 -0.22 0.18 0.13 -0.04 2.15 2.20 3ekjA1 MET 374 HB3 -0.10 -0.08 -0.04 -0.04 2.03 1.76 3ekjA1 MET 374 HG2 -0.03 0.02 -0.02 -0.04 2.63 2.56 3ekjA1 MET 374 HG3 -0.04 0.10 -0.14 -0.04 2.56 2.44 3ekjA1 MET 374 HE3 0.06 -0.01 -0.14 -0.04 2.10 1.97 3ekjA1 MET 375 H -0.54 0.67 -0.23 -0.55 8.47 7.82 3ekjA1 MET 375 HA -0.37 -0.04 0.23 -0.75 4.52 3.59 3ekjA1 MET 375 HB2 -0.71 0.17 0.08 -0.04 2.15 1.65 3ekjA1 MET 375 HB3 -0.74 -0.08 -0.08 -0.04 2.03 1.09 3ekjA1 MET 375 HG2 -1.59 0.16 -0.02 -0.04 2.63 1.14 3ekjA1 MET 375 HG3 -2.02 -0.06 -0.07 -0.04 2.56 0.37 3ekjA1 MET 375 HE3 -0.50 -0.00 -0.06 -0.04 2.10 1.51 3ekjA1 ALA 376 H -0.25 0.47 -0.21 -0.55 8.40 7.87 3ekjA1 ALA 376 HA -0.07 -0.12 0.22 -0.75 4.34 3.61 3ekjA1 ALA 376 HB3 -0.09 0.03 0.17 -0.04 1.41 1.48 3ekjA1 ARG 377 H -0.10 0.54 -0.07 -0.55 8.46 8.28 3ekjA1 ARG 377 HA -0.04 -0.03 0.37 -0.75 4.34 3.88 3ekjA1 ARG 377 HB2 -0.07 0.21 0.15 -0.04 1.90 2.15 3ekjA1 ARG 377 HB3 -0.04 -0.09 -0.01 -0.04 1.80 1.62 3ekjA1 ARG 377 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 3ekjA1 ARG 377 HG3 -0.06 0.06 0.05 -0.04 1.67 1.68 3ekjA1 ARG 377 HD2 -0.06 0.04 0.00 -0.04 3.22 3.17 3ekjA1 ARG 377 HD3 -0.04 -0.07 -0.03 -0.04 3.22 3.05 3ekjA1 LYS 378 H -0.09 0.41 -0.23 -0.55 8.42 7.95 3ekjA1 LYS 378 HA -0.03 -0.01 0.09 -0.75 4.32 3.61 3ekjA1 LYS 378 HB2 -0.09 0.12 0.11 -0.04 1.87 1.98 3ekjA1 LYS 378 HB3 -0.04 -0.08 0.16 -0.04 1.79 1.79 3ekjA1 LYS 378 HG2 -0.05 0.01 0.00 -0.04 1.46 1.38 3ekjA1 LYS 378 HG3 -0.05 -0.06 0.01 -0.04 1.46 1.32 3ekjA1 LYS 378 HD2 -0.02 -0.09 0.02 -0.04 1.69 1.56 3ekjA1 LYS 378 HD3 -0.02 0.06 0.04 -0.04 1.68 1.71 3ekjA1 LYS 378 HE2 -0.02 -0.05 -0.03 -0.04 2.99 2.85 3ekjA1 LYS 378 HE3 -0.02 0.07 -0.11 -0.04 2.99 2.88 3ekjA1 MET 379 H -0.03 0.48 -0.67 -0.55 8.47 7.71 3ekjA1 MET 379 HA -0.00 0.09 0.45 -0.75 4.52 4.31 3ekjA1 MET 379 HB2 0.01 0.07 -0.00 -0.04 2.15 2.19 3ekjA1 MET 379 HB3 0.02 -0.09 0.06 -0.04 2.03 1.97 3ekjA1 MET 379 HG2 0.03 -0.09 -0.03 -0.04 2.63 2.51 3ekjA1 MET 379 HG3 0.00 0.26 -0.45 -0.04 2.56 2.33 3ekjA1 MET 379 HE3 -0.03 -0.04 -0.27 -0.04 2.10 1.71