============================================================================= 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. PHE 11 1.000 59.158 22.236 6.594 -99.200 -91.000 TYR 17 0.840 70.926 18.296 26.175 -99.200 -91.000 PHE 38 1.000 53.224 9.241 30.164 -99.200 -91.000 PHE 39 1.000 55.202 4.487 31.795 -99.200 -91.000 HIS 47 0.900 42.925 3.419 42.846 -99.200 -91.000 HIS 55 0.900 48.256 11.284 25.833 -99.200 -91.000 HIS 71 0.900 44.379 15.536 29.871 -99.200 -91.000 TRP 73 1.040 35.929 15.942 26.460 -99.200 -91.000 TRP6 73 1.020 37.085 17.431 25.017 -99.200 -91.000 PHE 84 1.000 56.240 9.154 21.314 -99.200 -91.000 PHE 88 1.000 60.875 20.259 20.714 -99.200 -91.000 PHE 93 1.000 42.518 17.261 20.416 -99.200 -91.000 TRP 94 1.040 40.037 24.785 21.142 -99.200 -91.000 TRP6 94 1.020 40.339 24.990 23.479 -99.200 -91.000 TYR 132 0.840 54.283 7.547 43.877 -99.200 -91.000 PHE 136 1.000 55.553 14.227 44.754 -99.200 -91.000 PHE 140 1.000 59.150 18.891 43.109 -99.200 -91.000 PHE 149 1.000 46.640 18.584 40.914 -99.200 -91.000 TYR 159 0.840 58.412 10.355 31.311 -99.200 -91.000 PHE 170 1.000 62.258 17.598 6.875 -99.200 -91.000 TYR 173 0.840 67.027 17.301 2.552 -99.200 -91.000 PHE 192 1.000 54.051 19.678 4.261 -99.200 -91.000 HIS 201 0.900 49.670 20.852 8.706 -99.200 -91.000 TYR 211 0.840 44.772 27.037 19.192 -99.200 -91.000 TYR 212 0.840 45.733 27.768 10.864 -99.200 -91.000 PHE 214 1.000 39.974 26.889 6.688 -99.200 -91.000 PHE 223 1.000 36.208 10.184 6.747 -99.200 -91.000 TYR 233 0.840 32.147 24.298 17.942 -99.200 -91.000 PHE 235 1.000 38.127 21.420 14.259 -99.200 -91.000 TYR 249 0.840 46.950 9.580 10.567 -99.200 -91.000 PHE 250 1.000 42.368 14.732 9.175 -99.200 -91.000 HIS 251 0.900 37.571 17.106 14.399 -99.200 -91.000 TRP 256 1.040 41.463 3.923 11.642 -99.200 -91.000 TRP6 256 1.020 42.843 3.165 13.402 -99.200 -91.000 PHE 285 1.000 58.369 16.229 3.823 -99.200 -91.000 TYR 298 0.840 55.591 -0.477 32.976 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nmlA1 ASP 1 HA 0.02 -0.03 0.24 -0.75 4.63 4.09 1nmlA1 ASP 1 HB2 0.01 -0.05 0.04 -0.04 2.71 2.67 1nmlA1 ASP 1 HB3 0.06 -0.14 0.05 -0.04 2.70 2.62 1nmlA1 ASN 2 H 0.02 0.14 0.13 -0.55 8.53 8.28 1nmlA1 ASN 2 HA 0.01 0.19 0.57 -0.75 4.76 4.78 1nmlA1 ASN 2 HB2 0.01 0.04 0.11 -0.04 2.88 3.01 1nmlA1 ASN 2 HB3 0.02 -0.03 0.09 -0.04 2.79 2.83 1nmlA1 ASN 2 HD21 0.01 0.05 -0.04 -0.04 7.03 7.01 1nmlA1 ASN 2 HD22 0.02 -0.02 -0.10 -0.04 7.74 7.59 1nmlA1 LEU 3 H 0.06 0.06 -0.05 -0.55 8.37 7.90 1nmlA1 LEU 3 HA 0.08 0.12 0.40 -0.75 4.35 4.19 1nmlA1 LEU 3 HB2 0.07 -0.00 0.08 -0.04 1.64 1.75 1nmlA1 LEU 3 HB3 0.15 -0.01 0.03 -0.04 1.64 1.77 1nmlA1 LEU 3 HG 0.17 0.04 -0.22 -0.04 1.64 1.59 1nmlA1 LEU 3 HD13 0.04 -0.00 -0.01 -0.04 0.93 0.91 1nmlA1 LEU 3 HD23 0.03 0.02 -0.02 -0.04 0.89 0.87 1nmlA1 MET 4 H 0.08 0.04 -0.35 -0.55 8.47 7.70 1nmlA1 MET 4 HA 0.09 0.06 0.32 -0.75 4.52 4.24 1nmlA1 MET 4 HB2 -0.20 -0.08 0.01 -0.04 2.15 1.83 1nmlA1 MET 4 HB3 -0.09 0.19 0.01 -0.04 2.03 2.10 1nmlA1 MET 4 HG2 -0.21 0.05 -0.18 -0.04 2.63 2.25 1nmlA1 MET 4 HG3 -0.69 -0.00 -0.09 -0.04 2.56 1.74 1nmlA1 MET 4 HE3 -0.53 -0.01 -0.16 -0.04 2.10 1.36 1nmlA1 GLU 5 H 0.01 0.27 -0.40 -0.55 8.60 7.94 1nmlA1 GLU 5 HA -0.01 0.10 0.43 -0.75 4.29 4.06 1nmlA1 GLU 5 HB2 0.01 -0.01 0.20 -0.04 2.09 2.25 1nmlA1 GLU 5 HB3 -0.00 -0.04 0.02 -0.04 1.99 1.93 1nmlA1 GLU 5 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 1nmlA1 GLU 5 HG3 -0.02 0.42 0.13 -0.04 2.34 2.83 1nmlA1 ARG 6 H 0.05 0.60 -0.11 -0.55 8.46 8.45 1nmlA1 ARG 6 HA 0.02 0.05 0.43 -0.75 4.34 4.08 1nmlA1 ARG 6 HB2 0.07 0.03 0.18 -0.04 1.90 2.14 1nmlA1 ARG 6 HB3 0.04 -0.01 -0.01 -0.04 1.80 1.77 1nmlA1 ARG 6 HG2 0.01 -0.02 0.02 -0.04 1.67 1.64 1nmlA1 ARG 6 HG3 0.03 0.15 0.07 -0.04 1.67 1.87 1nmlA1 ARG 6 HD2 0.02 -0.06 -0.05 -0.04 3.22 3.09 1nmlA1 ARG 6 HD3 0.03 -0.08 -0.07 -0.04 3.22 3.07 1nmlA1 ALA 7 H 0.16 0.64 -0.07 -0.55 8.40 8.58 1nmlA1 ALA 7 HA 0.39 -0.02 0.34 -0.75 4.34 4.29 1nmlA1 ALA 7 HB3 0.41 0.01 0.03 -0.04 1.41 1.83 1nmlA1 ASN 8 H 0.07 0.45 -0.40 -0.55 8.53 8.11 1nmlA1 ASN 8 HA 0.07 0.08 0.42 -0.75 4.76 4.57 1nmlA1 ASN 8 HB2 -0.01 0.09 0.17 -0.04 2.88 3.09 1nmlA1 ASN 8 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.73 1nmlA1 ASN 8 HD21 -0.13 0.48 0.18 -0.04 7.03 7.52 1nmlA1 ASN 8 HD22 -0.09 0.03 0.00 -0.04 7.74 7.64 1nmlA1 SER 9 H 0.02 0.45 -0.38 -0.55 8.46 8.00 1nmlA1 SER 9 HA -0.01 0.10 0.70 -0.75 4.49 4.52 1nmlA1 SER 9 HB2 -0.02 -0.10 0.12 -0.04 3.95 3.90 1nmlA1 SER 9 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 1nmlA1 MET 10 H -0.11 0.30 -0.10 -0.55 8.47 8.01 1nmlA1 MET 10 HA -0.22 0.13 0.84 -0.75 4.52 4.52 1nmlA1 MET 10 HB2 -0.98 0.04 0.08 -0.04 2.15 1.25 1nmlA1 MET 10 HB3 -0.87 -0.07 0.06 -0.04 2.03 1.11 1nmlA1 MET 10 HG2 -0.15 0.10 -0.06 -0.04 2.63 2.47 1nmlA1 MET 10 HG3 -0.21 -0.08 -0.04 -0.04 2.56 2.20 1nmlA1 MET 10 HE3 -0.12 -0.01 -0.03 -0.04 2.10 1.90 1nmlA1 PHE 11 H 0.02 0.57 0.12 -0.55 8.34 8.49 1nmlA1 PHE 11 HA 0.11 0.07 0.94 -0.75 4.62 4.98 1nmlA1 PHE 11 HB2 0.24 0.00 -0.10 -0.04 3.15 3.25 1nmlA1 PHE 11 HB3 0.26 0.06 0.05 -0.04 3.06 3.39 1nmlA1 PHE 11 HD2 0.29 0.09 -0.02 -0.04 7.28 7.59 1nmlA1 PHE 11 HE2 0.26 0.06 -0.02 -0.04 7.38 7.65 1nmlA1 PHE 11 HZ 0.42 -0.04 -0.08 -0.04 7.32 7.57 1nmlA1 GLU 12 H 0.24 0.38 -0.04 -0.55 8.60 8.63 1nmlA1 GLU 12 HA 0.03 0.17 0.62 -0.75 4.29 4.36 1nmlA1 GLU 12 HB2 0.01 -0.12 -0.09 -0.04 2.09 1.84 1nmlA1 GLU 12 HB3 -0.01 0.10 0.04 -0.04 1.99 2.07 1nmlA1 GLU 12 HG2 0.02 0.12 -0.03 -0.04 2.34 2.41 1nmlA1 GLU 12 HG3 0.06 -0.08 -0.72 -0.04 2.34 1.56 1nmlA1 PRO 13 HA -0.08 0.05 0.59 -0.51 4.44 4.50 1nmlA1 PRO 13 HB2 -0.08 0.04 0.00 -0.04 2.28 2.20 1nmlA1 PRO 13 HB3 -0.12 0.01 0.09 -0.04 2.02 1.96 1nmlA1 PRO 13 HG2 -0.06 0.03 -0.06 -0.04 2.03 1.89 1nmlA1 PRO 13 HG3 -0.07 0.05 -0.01 -0.04 2.03 1.95 1nmlA1 PRO 13 HD2 -0.04 0.11 0.19 -0.04 3.68 3.91 1nmlA1 PRO 13 HD3 -0.07 0.15 0.08 -0.04 3.65 3.77 1nmlA1 ILE 14 H -0.10 0.01 0.15 -0.55 8.25 7.76 1nmlA1 ILE 14 HA -0.36 0.14 0.48 -0.75 4.18 3.69 1nmlA1 ILE 14 HB -0.08 -0.19 0.09 -0.04 1.89 1.67 1nmlA1 ILE 14 HG12 -0.12 -0.03 0.08 -0.04 1.49 1.37 1nmlA1 ILE 14 HG13 -0.07 0.06 -0.03 -0.04 1.21 1.13 1nmlA1 ILE 14 HG23 -0.02 0.03 -0.26 -0.04 0.93 0.64 1nmlA1 ILE 14 HD13 -0.34 0.02 -0.03 -0.04 0.88 0.48 1nmlA1 PRO 15 HA -0.01 0.03 0.46 -0.51 4.44 4.41 1nmlA1 PRO 15 HB2 0.11 -0.08 0.09 -0.04 2.28 2.36 1nmlA1 PRO 15 HB3 0.04 0.02 0.10 -0.04 2.02 2.14 1nmlA1 PRO 15 HG2 0.26 0.15 -0.12 -0.04 2.03 2.28 1nmlA1 PRO 15 HG3 0.23 0.02 0.06 -0.04 2.03 2.30 1nmlA1 PRO 15 HD2 -0.36 0.04 0.17 -0.04 3.68 3.49 1nmlA1 PRO 15 HD3 -0.21 0.24 0.23 -0.04 3.65 3.87 1nmlA1 LYS 16 H 0.01 0.06 0.14 -0.55 8.42 8.08 1nmlA1 LYS 16 HA -0.13 0.10 0.44 -0.75 4.32 3.98 1nmlA1 LYS 16 HB2 -0.12 -0.03 0.12 -0.04 1.87 1.81 1nmlA1 LYS 16 HB3 -0.17 -0.04 0.10 -0.04 1.79 1.64 1nmlA1 LYS 16 HG2 -0.93 0.04 -0.17 -0.04 1.46 0.36 1nmlA1 LYS 16 HG3 -0.29 0.01 0.07 -0.04 1.46 1.21 1nmlA1 LYS 16 HD2 -0.13 -0.02 0.01 -0.04 1.69 1.51 1nmlA1 LYS 16 HD3 -0.25 -0.02 -0.02 -0.04 1.68 1.35 1nmlA1 LYS 16 HE2 -0.39 0.01 -0.02 -0.04 2.99 2.55 1nmlA1 LYS 16 HE3 -0.19 0.01 0.01 -0.04 2.99 2.78 1nmlA1 TYR 17 H 0.16 0.03 -0.07 -0.55 8.29 7.86 1nmlA1 TYR 17 HA 0.02 0.26 0.91 -0.75 4.56 5.01 1nmlA1 TYR 17 HB2 0.03 -0.06 -0.02 -0.04 3.06 2.96 1nmlA1 TYR 17 HB3 0.01 0.10 0.03 -0.04 2.98 3.08 1nmlA1 TYR 17 HD2 0.01 0.00 -0.01 -0.04 7.15 7.11 1nmlA1 TYR 17 HE2 0.00 -0.03 -0.03 -0.04 6.85 6.76 1nmlA1 PRO 18 HA 0.04 0.10 0.48 -0.51 4.44 4.55 1nmlA1 PRO 18 HB2 -0.17 0.06 0.03 -0.04 2.28 2.16 1nmlA1 PRO 18 HB3 -0.12 0.15 0.11 -0.04 2.02 2.11 1nmlA1 PRO 18 HG2 0.00 -0.07 -0.06 -0.04 2.03 1.87 1nmlA1 PRO 18 HG3 -0.03 0.08 -0.15 -0.04 2.03 1.89 1nmlA1 PRO 18 HD2 0.17 -0.03 0.17 -0.04 3.68 3.96 1nmlA1 PRO 18 HD3 0.05 0.20 0.16 -0.04 3.65 4.02 1nmlA1 PRO 19 HA 0.03 -0.01 0.49 -0.51 4.44 4.45 1nmlA1 PRO 19 HB2 0.01 0.05 -0.02 -0.04 2.28 2.28 1nmlA1 PRO 19 HB3 0.08 -0.01 0.08 -0.04 2.02 2.14 1nmlA1 PRO 19 HG2 -0.15 0.05 -0.03 -0.04 2.03 1.87 1nmlA1 PRO 19 HG3 -0.03 0.07 0.00 -0.04 2.03 2.03 1nmlA1 PRO 19 HD2 -0.59 0.09 0.13 -0.04 3.68 3.26 1nmlA1 PRO 19 HD3 0.11 0.13 0.13 -0.04 3.65 3.98 1nmlA1 VAL 20 H 0.00 0.05 0.13 -0.55 8.24 7.88 1nmlA1 VAL 20 HA -0.02 0.16 0.44 -0.75 4.13 3.97 1nmlA1 VAL 20 HB -0.00 -0.06 0.06 -0.04 2.12 2.08 1nmlA1 VAL 20 HG13 -0.00 0.01 -0.43 -0.04 0.97 0.51 1nmlA1 VAL 20 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 1nmlA1 ILE 21 H -0.01 0.29 0.14 -0.55 8.25 8.11 1nmlA1 ILE 21 HA -0.01 0.16 0.87 -0.75 4.18 4.45 1nmlA1 ILE 21 HB -0.01 0.01 0.10 -0.04 1.89 1.94 1nmlA1 ILE 21 HG12 -0.06 0.17 -0.06 -0.04 1.49 1.51 1nmlA1 ILE 21 HG13 -0.06 -0.02 0.00 -0.04 1.21 1.10 1nmlA1 ILE 21 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 1nmlA1 ILE 21 HD13 -0.05 0.04 -0.16 -0.04 0.88 0.67 1nmlA1 ASP 22 H 0.01 0.21 0.11 -0.55 8.40 8.19 1nmlA1 ASP 22 HA 0.01 0.03 0.30 -0.75 4.63 4.23 1nmlA1 ASP 22 HB2 0.02 0.13 -0.10 -0.04 2.71 2.72 1nmlA1 ASP 22 HB3 0.02 0.01 0.17 -0.04 2.70 2.86 1nmlA1 GLY 23 H 0.01 0.09 -0.42 -0.55 8.43 7.56 1nmlA1 GLY 23 HA2 0.01 -0.02 0.15 -0.51 4.01 3.64 1nmlA1 GLY 23 HA3 0.02 0.06 0.30 -0.51 4.01 3.87 1nmlA1 ASN 24 H 0.01 0.50 -0.56 -0.55 8.53 7.94 1nmlA1 ASN 24 HA 0.03 0.07 0.50 -0.75 4.76 4.61 1nmlA1 ASN 24 HB2 0.03 0.08 0.05 -0.04 2.88 3.00 1nmlA1 ASN 24 HB3 0.01 -0.06 0.17 -0.04 2.79 2.87 1nmlA1 ASN 24 HD21 0.05 0.32 0.04 -0.04 7.03 7.41 1nmlA1 ASN 24 HD22 0.03 -0.03 -0.06 -0.04 7.74 7.64 1nmlA1 GLU 25 H 0.01 0.31 0.15 -0.55 8.60 8.52 1nmlA1 GLU 25 HA -0.01 0.00 0.44 -0.75 4.29 3.96 1nmlA1 GLU 25 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.17 1nmlA1 GLU 25 HB3 -0.02 0.04 -0.04 -0.04 1.99 1.92 1nmlA1 GLU 25 HG2 -0.00 0.08 -0.04 -0.04 2.34 2.34 1nmlA1 GLU 25 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 1nmlA1 LEU 26 H -0.01 0.11 0.17 -0.55 8.37 8.10 1nmlA1 LEU 26 HA -0.02 0.05 0.44 -0.75 4.35 4.07 1nmlA1 LEU 26 HB2 0.01 -0.04 0.09 -0.04 1.64 1.65 1nmlA1 LEU 26 HB3 0.01 0.00 0.02 -0.04 1.64 1.62 1nmlA1 LEU 26 HG -0.00 -0.02 0.10 -0.04 1.64 1.68 1nmlA1 LEU 26 HD13 0.01 0.01 -0.03 -0.04 0.93 0.88 1nmlA1 LEU 26 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 1nmlA1 THR 27 H -0.04 0.19 0.27 -0.55 8.28 8.15 1nmlA1 THR 27 HA -0.03 0.23 0.84 -0.75 4.39 4.68 1nmlA1 THR 27 HB -0.05 -0.06 0.18 -0.04 4.32 4.34 1nmlA1 THR 27 HG23 -0.05 0.09 -0.14 -0.04 1.22 1.08 1nmlA1 GLN 28 H -0.02 0.21 0.17 -0.55 8.47 8.28 1nmlA1 GLN 28 HA -0.01 0.12 0.44 -0.75 4.36 4.16 1nmlA1 GLN 28 HB2 -0.01 0.04 0.16 -0.04 2.15 2.31 1nmlA1 GLN 28 HB3 -0.02 -0.01 0.14 -0.04 2.02 2.08 1nmlA1 GLN 28 HG2 -0.02 -0.00 -0.08 -0.04 2.40 2.25 1nmlA1 GLN 28 HG3 -0.00 0.04 0.06 -0.04 2.39 2.44 1nmlA1 GLN 28 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.91 1nmlA1 GLN 28 HE22 -0.02 0.00 -0.04 -0.04 7.69 7.59 1nmlA1 ALA 29 H -0.06 0.12 -0.09 -0.55 8.40 7.82 1nmlA1 ALA 29 HA -0.07 0.07 0.38 -0.75 4.34 3.97 1nmlA1 ALA 29 HB3 -0.10 0.03 -0.10 -0.04 1.41 1.20 1nmlA1 LYS 30 H -0.13 0.07 -0.20 -0.55 8.42 7.61 1nmlA1 LYS 30 HA -0.23 0.10 0.49 -0.75 4.32 3.92 1nmlA1 LYS 30 HB2 -0.10 -0.10 0.18 -0.04 1.87 1.81 1nmlA1 LYS 30 HB3 -0.09 0.04 -0.01 -0.04 1.79 1.69 1nmlA1 LYS 30 HG2 -0.57 0.02 0.03 -0.04 1.46 0.90 1nmlA1 LYS 30 HG3 -0.29 0.02 0.11 -0.04 1.46 1.26 1nmlA1 LYS 30 HD2 -0.07 -0.01 -0.02 -0.04 1.69 1.55 1nmlA1 LYS 30 HD3 -0.08 -0.03 -0.09 -0.04 1.68 1.44 1nmlA1 LYS 30 HE2 -0.15 0.01 0.03 -0.04 2.99 2.83 1nmlA1 LYS 30 HE3 -0.12 -0.01 0.06 -0.04 2.99 2.87 1nmlA1 VAL 31 H -0.03 0.52 -0.05 -0.55 8.24 8.13 1nmlA1 VAL 31 HA 0.09 0.06 0.38 -0.75 4.13 3.90 1nmlA1 VAL 31 HB 0.03 0.04 0.14 -0.04 2.12 2.29 1nmlA1 VAL 31 HG13 0.16 0.00 -0.10 -0.04 0.97 0.99 1nmlA1 VAL 31 HG23 0.03 0.01 -0.06 -0.04 0.95 0.89 1nmlA1 GLU 32 H -0.03 0.57 -0.11 -0.55 8.60 8.48 1nmlA1 GLU 32 HA -0.05 0.03 0.40 -0.75 4.29 3.93 1nmlA1 GLU 32 HB2 -0.03 0.02 0.12 -0.04 2.09 2.15 1nmlA1 GLU 32 HB3 -0.05 0.07 0.15 -0.04 1.99 2.11 1nmlA1 GLU 32 HG2 -0.05 -0.03 -0.02 -0.04 2.34 2.20 1nmlA1 GLU 32 HG3 -0.06 0.00 -0.20 -0.04 2.34 2.04 1nmlA1 LEU 33 H -0.08 0.50 -0.18 -0.55 8.37 8.06 1nmlA1 LEU 33 HA -0.05 -0.01 0.42 -0.75 4.35 3.96 1nmlA1 LEU 33 HB2 -0.15 0.03 0.08 -0.04 1.64 1.56 1nmlA1 LEU 33 HB3 -0.16 0.12 0.18 -0.04 1.64 1.74 1nmlA1 LEU 33 HG -0.24 -0.01 -0.27 -0.04 1.64 1.08 1nmlA1 LEU 33 HD13 -0.05 -0.03 -0.01 -0.04 0.93 0.80 1nmlA1 LEU 33 HD23 -0.91 0.00 -0.14 -0.04 0.89 -0.20 1nmlA1 GLY 34 H -0.04 0.63 -0.18 -0.55 8.43 8.30 1nmlA1 GLY 34 HA2 0.01 -0.06 0.15 -0.51 4.01 3.61 1nmlA1 GLY 34 HA3 0.07 0.25 0.19 -0.51 4.01 4.00 1nmlA1 LYS 35 H -0.20 0.56 -0.20 -0.55 8.42 8.02 1nmlA1 LYS 35 HA -1.17 0.01 0.43 -0.75 4.32 2.84 1nmlA1 LYS 35 HB2 -0.59 0.05 0.12 -0.04 1.87 1.40 1nmlA1 LYS 35 HB3 -0.22 0.10 0.17 -0.04 1.79 1.81 1nmlA1 LYS 35 HG2 -0.11 -0.02 -0.17 -0.04 1.46 1.12 1nmlA1 LYS 35 HG3 -0.30 -0.04 0.01 -0.04 1.46 1.09 1nmlA1 LYS 35 HD2 -0.03 0.01 -0.03 -0.04 1.69 1.60 1nmlA1 LYS 35 HD3 0.01 -0.02 -0.00 -0.04 1.68 1.62 1nmlA1 LYS 35 HE2 -0.08 -0.03 0.03 -0.04 2.99 2.86 1nmlA1 LYS 35 HE3 -0.14 -0.03 -0.03 -0.04 2.99 2.76 1nmlA1 MET 36 H -0.07 0.54 -0.09 -0.55 8.47 8.30 1nmlA1 MET 36 HA 0.01 -0.00 0.31 -0.75 4.52 4.08 1nmlA1 MET 36 HB2 0.08 0.15 0.16 -0.04 2.15 2.51 1nmlA1 MET 36 HB3 0.09 -0.06 -0.04 -0.04 2.03 1.98 1nmlA1 MET 36 HG2 -0.08 -0.05 -0.04 -0.04 2.63 2.41 1nmlA1 MET 36 HG3 -0.07 0.17 0.08 -0.04 2.56 2.70 1nmlA1 MET 36 HE3 -0.43 -0.01 -0.04 -0.04 2.10 1.57 1nmlA1 GLU 37 H 0.05 0.53 -0.26 -0.55 8.60 8.37 1nmlA1 GLU 37 HA 0.07 -0.01 0.43 -0.75 4.29 4.03 1nmlA1 GLU 37 HB2 0.04 0.13 0.11 -0.04 2.09 2.33 1nmlA1 GLU 37 HB3 0.01 -0.06 0.03 -0.04 1.99 1.93 1nmlA1 GLU 37 HG2 0.00 -0.08 -0.01 -0.04 2.34 2.22 1nmlA1 GLU 37 HG3 0.08 0.23 0.06 -0.04 2.34 2.67 1nmlA1 PHE 38 H 0.10 0.55 -0.16 -0.55 8.34 8.27 1nmlA1 PHE 38 HA -0.09 -0.02 0.45 -0.75 4.62 4.21 1nmlA1 PHE 38 HB2 -0.07 0.12 0.15 -0.04 3.15 3.30 1nmlA1 PHE 38 HB3 -0.35 0.12 0.15 -0.04 3.06 2.94 1nmlA1 PHE 38 HD2 -0.69 0.02 -0.10 -0.04 7.28 6.47 1nmlA1 PHE 38 HE2 -0.19 -0.00 -0.03 -0.04 7.38 7.12 1nmlA1 PHE 38 HZ -0.05 0.17 -0.04 -0.04 7.32 7.36 1nmlA1 PHE 39 H 0.21 0.49 -0.32 -0.55 8.34 8.17 1nmlA1 PHE 39 HA -0.03 -0.04 0.75 -0.75 4.62 4.55 1nmlA1 PHE 39 HB2 -0.18 0.14 0.07 -0.04 3.15 3.14 1nmlA1 PHE 39 HB3 -0.21 -0.06 0.14 -0.04 3.06 2.90 1nmlA1 PHE 39 HD2 -0.02 0.19 0.02 -0.04 7.28 7.43 1nmlA1 PHE 39 HE2 0.10 -0.02 -0.04 -0.04 7.38 7.37 1nmlA1 PHE 39 HZ 0.18 -0.01 -0.07 -0.04 7.32 7.38 1nmlA1 GLU 40 H 0.04 0.34 -0.38 -0.55 8.60 8.05 1nmlA1 GLU 40 HA 0.07 0.12 0.60 -0.75 4.29 4.33 1nmlA1 GLU 40 HB2 0.15 0.13 0.04 -0.04 2.09 2.37 1nmlA1 GLU 40 HB3 0.02 0.11 0.26 -0.04 1.99 2.35 1nmlA1 GLU 40 HG2 -0.03 0.01 -0.07 -0.04 2.34 2.21 1nmlA1 GLU 40 HG3 -0.03 -0.21 -0.24 -0.04 2.34 1.82 1nmlA1 PRO 41 HA -0.02 0.29 0.25 -0.51 4.44 4.44 1nmlA1 PRO 41 HB2 0.03 0.15 -0.33 -0.04 2.28 2.09 1nmlA1 PRO 41 HB3 0.03 -0.01 -0.26 -0.04 2.02 1.73 1nmlA1 PRO 41 HG2 0.01 0.02 -0.01 -0.04 2.03 2.01 1nmlA1 PRO 41 HG3 0.06 0.04 0.02 -0.04 2.03 2.10 1nmlA1 PRO 41 HD2 0.04 0.03 0.25 -0.04 3.68 3.96 1nmlA1 PRO 41 HD3 0.07 0.51 0.34 -0.04 3.65 4.53 1nmlA1 ARG 42 H -0.07 0.14 -0.21 -0.55 8.46 7.76 1nmlA1 ARG 42 HA -0.52 0.14 0.55 -0.75 4.34 3.75 1nmlA1 ARG 42 HB2 -0.15 -0.02 -0.00 -0.04 1.90 1.69 1nmlA1 ARG 42 HB3 -0.45 0.06 0.08 -0.04 1.80 1.45 1nmlA1 ARG 42 HG2 -0.52 0.06 0.00 -0.04 1.67 1.17 1nmlA1 ARG 42 HG3 -0.14 -0.05 -0.03 -0.04 1.67 1.41 1nmlA1 ARG 42 HD2 -0.07 0.02 -0.01 -0.04 3.22 3.12 1nmlA1 ARG 42 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1nmlA1 LEU 43 H -0.07 0.23 -0.50 -0.55 8.37 7.48 1nmlA1 LEU 43 HA -0.04 0.09 0.51 -0.75 4.35 4.16 1nmlA1 LEU 43 HB2 -0.04 0.08 0.01 -0.04 1.64 1.65 1nmlA1 LEU 43 HB3 -0.01 -0.09 0.05 -0.04 1.64 1.55 1nmlA1 LEU 43 HG -0.06 0.09 -0.01 -0.04 1.64 1.62 1nmlA1 LEU 43 HD13 -0.05 -0.00 0.02 -0.04 0.93 0.85 1nmlA1 LEU 43 HD23 -0.09 -0.02 -0.10 -0.04 0.89 0.64 1nmlA1 SER 44 H -0.01 0.35 -0.17 -0.55 8.46 8.09 1nmlA1 SER 44 HA 0.02 0.03 0.64 -0.75 4.49 4.43 1nmlA1 SER 44 HB2 0.02 -0.13 0.14 -0.04 3.95 3.94 1nmlA1 SER 44 HB3 -0.01 0.19 0.13 -0.04 3.93 4.20 1nmlA1 SER 45 H 0.04 0.10 0.16 -0.55 8.46 8.22 1nmlA1 SER 45 HA 0.09 0.19 0.35 -0.75 4.49 4.36 1nmlA1 SER 45 HB2 0.01 0.06 0.07 -0.04 3.95 4.05 1nmlA1 SER 45 HB3 0.03 -0.01 0.12 -0.04 3.93 4.03 1nmlA1 SER 46 H 0.05 -0.02 -0.14 -0.55 8.46 7.80 1nmlA1 SER 46 HA -0.03 0.21 0.65 -0.75 4.49 4.57 1nmlA1 SER 46 HB2 0.01 0.07 0.06 -0.04 3.95 4.05 1nmlA1 SER 46 HB3 0.01 0.06 0.07 -0.04 3.93 4.03 1nmlA1 HIS 47 H 0.20 0.15 -0.45 -0.55 8.41 7.77 1nmlA1 HIS 47 HA 0.01 0.32 0.28 -0.75 4.63 4.48 1nmlA1 HIS 47 HB2 0.01 0.20 0.04 -0.04 3.26 3.48 1nmlA1 HIS 47 HB3 0.02 -0.07 0.12 -0.04 3.20 3.23 1nmlA1 HIS 47 HD2 0.02 -0.08 -0.01 -0.04 6.97 6.86 1nmlA1 HIS 47 HE1 0.01 -0.03 -0.21 -0.04 7.75 7.48 1nmlA1 LEU 48 H 0.07 -0.13 -0.40 -0.55 8.37 7.36 1nmlA1 LEU 48 HA 0.05 0.25 0.84 -0.75 4.35 4.75 1nmlA1 LEU 48 HB2 0.02 -0.08 -0.06 -0.04 1.64 1.49 1nmlA1 LEU 48 HB3 0.02 -0.00 0.06 -0.04 1.64 1.68 1nmlA1 LEU 48 HG 0.04 0.22 -0.24 -0.04 1.64 1.61 1nmlA1 LEU 48 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.84 1nmlA1 LEU 48 HD23 0.04 0.03 -0.08 -0.04 0.89 0.83 1nmlA1 ILE 49 H 0.02 0.04 0.01 -0.55 8.25 7.78 1nmlA1 ILE 49 HA -0.02 0.23 1.03 -0.75 4.18 4.67 1nmlA1 ILE 49 HB -0.02 -0.13 0.07 -0.04 1.89 1.76 1nmlA1 ILE 49 HG12 -0.03 0.13 -0.13 -0.04 1.49 1.42 1nmlA1 ILE 49 HG13 -0.01 -0.16 -0.39 -0.04 1.21 0.62 1nmlA1 ILE 49 HG23 -0.08 0.01 -0.16 -0.04 0.93 0.67 1nmlA1 ILE 49 HD13 -0.03 -0.01 -0.06 -0.04 0.88 0.75 1nmlA1 SER 50 H -0.07 0.16 0.15 -0.55 8.46 8.16 1nmlA1 SER 50 HA -0.10 0.28 0.68 -0.75 4.49 4.60 1nmlA1 SER 50 HB2 -0.11 0.13 -0.36 -0.04 3.95 3.57 1nmlA1 SER 50 HB3 -0.02 0.03 -0.55 -0.04 3.93 3.34 1nmlA1 CYS 51 H -0.36 0.42 0.18 -0.55 8.50 8.20 1nmlA1 CYS 51 HA -0.27 0.04 0.40 -0.75 4.58 4.00 1nmlA1 CYS 51 HB2 -2.01 0.10 0.20 -0.04 2.97 1.22 1nmlA1 CYS 51 HB3 -0.81 0.02 0.07 -0.04 2.97 2.21 1nmlA1 ASN 52 H -0.63 0.38 -0.08 -0.55 8.53 7.65 1nmlA1 ASN 52 HA -0.11 0.21 0.13 -0.75 4.76 4.24 1nmlA1 ASN 52 HB2 -0.53 0.08 -0.01 -0.04 2.88 2.37 1nmlA1 ASN 52 HB3 -0.01 0.00 -0.06 -0.04 2.79 2.68 1nmlA1 ASN 52 HD21 0.35 -0.08 -0.03 -0.04 7.03 7.23 1nmlA1 ASN 52 HD22 0.30 0.05 -0.13 -0.04 7.74 7.92 1nmlA1 THR 53 H -0.14 0.14 -0.57 -0.55 8.28 7.16 1nmlA1 THR 53 HA -0.02 0.02 0.35 -0.75 4.39 3.99 1nmlA1 THR 53 HB -0.10 0.19 0.12 -0.04 4.32 4.48 1nmlA1 THR 53 HG23 -0.05 -0.00 -0.05 -0.04 1.22 1.07 1nmlA1 CYS 54 H -0.19 0.33 -0.23 -0.55 8.50 7.86 1nmlA1 CYS 54 HA -0.20 0.16 0.86 -0.75 4.58 4.65 1nmlA1 CYS 54 HB2 -0.42 0.06 -0.00 -0.04 2.97 2.57 1nmlA1 CYS 54 HB3 -0.43 0.02 0.04 -0.04 2.97 2.56 1nmlA1 HIS 55 H -0.11 0.28 -0.27 -0.55 8.41 7.77 1nmlA1 HIS 55 HA -0.07 0.24 0.11 -0.75 4.63 4.15 1nmlA1 HIS 55 HB2 0.05 -0.08 0.01 -0.04 3.26 3.20 1nmlA1 HIS 55 HB3 0.03 -0.03 0.09 -0.04 3.20 3.25 1nmlA1 HIS 55 HD2 -0.11 -0.07 -0.03 -0.04 6.97 6.72 1nmlA1 HIS 55 HE1 -0.06 0.01 -0.03 -0.04 7.75 7.62 1nmlA1 ASN 56 H -0.01 0.48 -0.28 -0.55 8.53 8.17 1nmlA1 ASN 56 HA 0.13 0.05 0.43 -0.75 4.76 4.62 1nmlA1 ASN 56 HB2 0.03 0.21 0.12 -0.04 2.88 3.20 1nmlA1 ASN 56 HB3 0.04 0.06 0.19 -0.04 2.79 3.03 1nmlA1 ASN 56 HD21 0.08 -0.04 -0.02 -0.04 7.03 7.01 1nmlA1 ASN 56 HD22 0.05 0.10 0.04 -0.04 7.74 7.89 1nmlA1 VAL 57 H 0.24 0.21 0.25 -0.55 8.24 8.39 1nmlA1 VAL 57 HA 0.11 0.07 0.32 -0.75 4.13 3.87 1nmlA1 VAL 57 HB 0.32 0.06 0.11 -0.04 2.12 2.57 1nmlA1 VAL 57 HG13 0.06 0.04 0.04 -0.04 0.97 1.07 1nmlA1 VAL 57 HG23 0.42 -0.01 -0.06 -0.04 0.95 1.25 1nmlA1 GLY 58 H 0.18 0.01 -0.58 -0.55 8.43 7.50 1nmlA1 GLY 58 HA2 0.17 0.22 0.82 -0.51 4.01 4.72 1nmlA1 GLY 58 HA3 0.15 -0.01 0.26 -0.51 4.01 3.89 1nmlA1 LEU 59 H 0.12 0.36 -0.22 -0.55 8.37 8.08 1nmlA1 LEU 59 HA 0.10 0.18 0.88 -0.75 4.35 4.76 1nmlA1 LEU 59 HB2 0.07 -0.10 -0.17 -0.04 1.64 1.41 1nmlA1 LEU 59 HB3 0.05 0.05 0.21 -0.04 1.64 1.91 1nmlA1 LEU 59 HG 0.06 0.09 0.07 -0.04 1.64 1.82 1nmlA1 LEU 59 HD13 0.06 0.00 0.06 -0.04 0.93 1.01 1nmlA1 LEU 59 HD23 0.05 -0.02 0.01 -0.04 0.89 0.89 1nmlA1 GLY 60 H 0.24 0.11 -0.13 -0.55 8.43 8.10 1nmlA1 GLY 60 HA2 0.24 -0.05 0.26 -0.51 4.01 3.94 1nmlA1 GLY 60 HA3 0.06 0.40 0.49 -0.51 4.01 4.45 1nmlA1 GLY 61 H -0.12 0.52 -0.33 -0.55 8.43 7.96 1nmlA1 GLY 61 HA2 -0.33 0.03 -0.32 -0.51 4.01 2.88 1nmlA1 GLY 61 HA3 -1.01 -0.11 0.33 -0.51 4.01 2.71 1nmlA1 ASP 62 H -0.08 0.21 -0.40 -0.55 8.40 7.58 1nmlA1 ASP 62 HA -0.03 0.29 0.83 -0.75 4.63 4.96 1nmlA1 ASP 62 HB2 -0.08 0.06 0.00 -0.04 2.71 2.65 1nmlA1 ASP 62 HB3 -0.03 -0.07 -0.51 -0.04 2.70 2.05 1nmlA1 ASP 63 H -0.15 0.22 0.17 -0.55 8.40 8.10 1nmlA1 ASP 63 HA -0.09 0.07 0.91 -0.75 4.63 4.77 1nmlA1 ASP 63 HB2 -0.23 0.17 0.14 -0.04 2.71 2.76 1nmlA1 ASP 63 HB3 -0.17 -0.01 0.08 -0.04 2.70 2.57 1nmlA1 GLU 64 H -0.02 0.08 0.20 -0.55 8.60 8.31 1nmlA1 GLU 64 HA -0.05 0.29 0.63 -0.75 4.29 4.41 1nmlA1 GLU 64 HB2 0.07 0.01 0.13 -0.04 2.09 2.26 1nmlA1 GLU 64 HB3 0.10 -0.06 0.07 -0.04 1.99 2.06 1nmlA1 GLU 64 HG2 0.50 -0.07 0.02 -0.04 2.34 2.75 1nmlA1 GLU 64 HG3 0.42 0.12 0.09 -0.04 2.34 2.93 1nmlA1 LEU 65 H -0.03 0.06 -0.06 -0.55 8.37 7.79 1nmlA1 LEU 65 HA 0.03 0.28 1.06 -0.75 4.35 4.96 1nmlA1 LEU 65 HB2 -0.00 -0.08 0.06 -0.04 1.64 1.57 1nmlA1 LEU 65 HB3 0.01 0.11 -0.00 -0.04 1.64 1.71 1nmlA1 LEU 65 HG 0.08 -0.09 -0.21 -0.04 1.64 1.38 1nmlA1 LEU 65 HD13 0.03 -0.02 -0.02 -0.04 0.93 0.88 1nmlA1 LEU 65 HD23 0.14 0.06 0.02 -0.04 0.89 1.07 1nmlA1 PRO 66 HA -0.11 0.20 0.28 -0.51 4.44 4.29 1nmlA1 PRO 66 HB2 -0.03 -0.11 -0.09 -0.04 2.28 2.01 1nmlA1 PRO 66 HB3 -0.06 0.03 -0.24 -0.04 2.02 1.71 1nmlA1 PRO 66 HG2 -0.02 -0.01 0.01 -0.04 2.03 1.97 1nmlA1 PRO 66 HG3 -0.08 0.13 -0.04 -0.04 2.03 2.00 1nmlA1 PRO 66 HD2 0.01 -0.01 0.17 -0.04 3.68 3.81 1nmlA1 PRO 66 HD3 -0.02 0.24 0.21 -0.04 3.65 4.04 1nmlA1 THR 67 H -0.18 0.67 0.36 -0.55 8.28 8.58 1nmlA1 THR 67 HA -0.09 0.10 0.87 -0.75 4.39 4.53 1nmlA1 THR 67 HB -0.12 0.11 -0.09 -0.04 4.32 4.18 1nmlA1 THR 67 HG23 -0.23 0.05 -0.01 -0.04 1.22 0.98 1nmlA1 SER 68 H -0.07 0.07 0.15 -0.55 8.46 8.07 1nmlA1 SER 68 HA -0.15 0.30 0.69 -0.75 4.49 4.58 1nmlA1 SER 68 HB2 0.03 -0.09 -0.01 -0.04 3.95 3.85 1nmlA1 SER 68 HB3 0.13 0.16 0.01 -0.04 3.93 4.20 1nmlA1 ILE 69 H -0.09 -0.02 -0.01 -0.55 8.25 7.58 1nmlA1 ILE 69 HA 0.07 0.37 1.01 -0.75 4.18 4.88 1nmlA1 ILE 69 HB -0.01 -0.17 0.12 -0.04 1.89 1.80 1nmlA1 ILE 69 HG12 -0.05 -0.08 0.03 -0.04 1.49 1.35 1nmlA1 ILE 69 HG13 -0.08 0.08 -0.17 -0.04 1.21 1.00 1nmlA1 ILE 69 HG23 0.02 0.00 -0.13 -0.04 0.93 0.79 1nmlA1 ILE 69 HD13 -0.03 -0.01 -0.04 -0.04 0.88 0.75 1nmlA1 GLY 70 H -0.00 -0.00 0.07 -0.55 8.43 7.94 1nmlA1 GLY 70 HA2 -0.15 -0.11 0.38 -0.51 4.01 3.63 1nmlA1 GLY 70 HA3 -0.17 0.28 0.65 -0.51 4.01 4.26 1nmlA1 HIS 71 H -0.32 0.11 0.12 -0.55 8.41 7.77 1nmlA1 HIS 71 HA 0.09 0.27 0.06 -0.75 4.63 4.29 1nmlA1 HIS 71 HB2 0.15 0.11 -0.16 -0.04 3.26 3.33 1nmlA1 HIS 71 HB3 0.14 0.01 0.09 -0.04 3.20 3.41 1nmlA1 HIS 71 HD2 -0.02 0.03 -0.18 -0.04 6.97 6.76 1nmlA1 HIS 71 HE1 0.05 0.31 0.17 -0.04 7.75 8.22 1nmlA1 GLY 72 H 0.09 -0.14 -0.41 -0.55 8.43 7.42 1nmlA1 GLY 72 HA2 0.09 -0.06 0.19 -0.51 4.01 3.71 1nmlA1 GLY 72 HA3 0.09 0.09 0.20 -0.51 4.01 3.88 1nmlA1 TRP 73 H 0.31 0.29 -0.58 -0.55 7.97 7.44 1nmlA1 TRP 73 HA 0.01 -0.02 0.42 -0.75 4.62 4.28 1nmlA1 TRP 73 HB2 0.03 0.13 -0.08 -0.04 3.23 3.28 1nmlA1 TRP 73 HB3 0.01 0.03 -0.14 -0.04 3.23 3.08 1nmlA1 TRP 73 HD1 0.00 0.25 -0.28 -0.04 7.22 7.15 1nmlA1 TRP 73 HE1 0.01 0.20 -0.40 -0.04 10.20 9.97 1nmlA1 TRP 73 HE3 -0.00 0.07 -0.07 -0.04 7.59 7.54 1nmlA1 TRP 73 HZ2 0.03 -0.02 -0.04 -0.04 7.44 7.37 1nmlA1 TRP 73 HZ3 -0.06 -0.03 -0.06 -0.04 7.13 6.94 1nmlA1 TRP 73 HH2 0.00 0.02 0.02 -0.04 7.19 7.20 1nmlA1 GLN 74 H -0.48 0.05 0.18 -0.55 8.47 7.67 1nmlA1 GLN 74 HA 0.06 0.25 0.94 -0.75 4.36 4.85 1nmlA1 GLN 74 HB2 -0.16 -0.05 0.07 -0.04 2.15 1.97 1nmlA1 GLN 74 HB3 -0.05 -0.06 0.17 -0.04 2.02 2.04 1nmlA1 GLN 74 HG2 -0.03 0.24 -0.29 -0.04 2.40 2.28 1nmlA1 GLN 74 HG3 -0.05 -0.07 -0.02 -0.04 2.39 2.21 1nmlA1 GLN 74 HE21 0.01 -0.05 -0.01 -0.04 6.97 6.88 1nmlA1 GLN 74 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1nmlA1 LYS 75 H -0.80 0.07 0.01 -0.55 8.42 7.14 1nmlA1 LYS 75 HA -0.00 0.19 0.97 -0.75 4.32 4.73 1nmlA1 LYS 75 HB2 -0.37 0.13 0.13 -0.04 1.87 1.71 1nmlA1 LYS 75 HB3 0.02 -0.19 0.23 -0.04 1.79 1.80 1nmlA1 LYS 75 HG2 -0.18 0.02 -0.04 -0.04 1.46 1.22 1nmlA1 LYS 75 HG3 -0.49 -0.11 -0.14 -0.04 1.46 0.68 1nmlA1 LYS 75 HD2 -0.62 0.08 0.04 -0.04 1.69 1.15 1nmlA1 LYS 75 HD3 -0.17 -0.03 0.04 -0.04 1.68 1.48 1nmlA1 LYS 75 HE2 -0.18 -0.02 -0.00 -0.04 2.99 2.75 1nmlA1 LYS 75 HE3 -0.35 0.01 -0.01 -0.04 2.99 2.60 1nmlA1 GLY 76 H 0.24 0.01 0.12 -0.55 8.43 8.25 1nmlA1 GLY 76 HA2 0.18 0.06 0.42 -0.51 4.01 4.16 1nmlA1 GLY 76 HA3 0.19 -0.01 0.33 -0.51 4.01 4.01 1nmlA1 PRO 77 HA -0.10 0.34 0.17 -0.51 4.44 4.33 1nmlA1 PRO 77 HB2 -0.03 0.05 -0.25 -0.04 2.28 2.01 1nmlA1 PRO 77 HB3 -0.01 -0.06 -0.19 -0.04 2.02 1.71 1nmlA1 PRO 77 HG2 0.04 0.03 0.01 -0.04 2.03 2.07 1nmlA1 PRO 77 HG3 0.03 -0.00 -0.01 -0.04 2.03 2.01 1nmlA1 PRO 77 HD2 0.09 0.01 0.18 -0.04 3.68 3.92 1nmlA1 PRO 77 HD3 0.07 0.09 0.12 -0.04 3.65 3.90 1nmlA1 ARG 78 H -0.27 0.63 0.38 -0.55 8.46 8.65 1nmlA1 ARG 78 HA 0.02 0.09 0.75 -0.75 4.34 4.44 1nmlA1 ARG 78 HB2 0.17 -0.04 0.16 -0.04 1.90 2.15 1nmlA1 ARG 78 HB3 -0.20 -0.01 -0.17 -0.04 1.80 1.38 1nmlA1 ARG 78 HG2 -0.54 0.03 -0.24 -0.04 1.67 0.88 1nmlA1 ARG 78 HG3 -0.50 -0.00 -0.05 -0.04 1.67 1.08 1nmlA1 ARG 78 HD2 -1.68 -0.05 -0.08 -0.04 3.22 1.37 1nmlA1 ARG 78 HD3 -2.76 -0.05 -0.06 -0.04 3.22 0.30 1nmlA1 ASN 79 H 0.10 0.68 0.25 -0.55 8.53 9.01 1nmlA1 ASN 79 HA -0.12 0.03 0.38 -0.75 4.76 4.30 1nmlA1 ASN 79 HB2 -0.01 -0.15 -0.53 -0.04 2.88 2.15 1nmlA1 ASN 79 HB3 0.18 -0.09 -0.16 -0.04 2.79 2.68 1nmlA1 ASN 79 HD21 -0.15 0.51 -0.04 -0.04 7.03 7.30 1nmlA1 ASN 79 HD22 -0.00 0.06 -0.24 -0.04 7.74 7.52 1nmlA1 SER 80 H -0.15 0.22 0.11 -0.55 8.46 8.08 1nmlA1 SER 80 HA -0.38 0.19 0.95 -0.75 4.49 4.50 1nmlA1 SER 80 HB2 -0.27 0.10 0.09 -0.04 3.95 3.83 1nmlA1 SER 80 HB3 -0.27 -0.05 0.03 -0.04 3.93 3.60 1nmlA1 PRO 81 HA 0.10 0.08 0.50 -0.51 4.44 4.62 1nmlA1 PRO 81 HB2 0.15 0.12 0.04 -0.04 2.28 2.54 1nmlA1 PRO 81 HB3 0.34 -0.08 0.06 -0.04 2.02 2.30 1nmlA1 PRO 81 HG2 0.07 0.08 -0.08 -0.04 2.03 2.06 1nmlA1 PRO 81 HG3 0.04 -0.06 0.03 -0.04 2.03 2.00 1nmlA1 PRO 81 HD2 -0.15 0.09 0.20 -0.04 3.68 3.78 1nmlA1 PRO 81 HD3 -0.68 0.15 0.13 -0.04 3.65 3.20 1nmlA1 THR 82 H 0.07 0.08 0.11 -0.55 8.28 7.99 1nmlA1 THR 82 HA -0.01 0.36 0.42 -0.75 4.39 4.41 1nmlA1 THR 82 HB -0.01 0.11 0.02 -0.04 4.32 4.40 1nmlA1 THR 82 HG23 0.09 0.01 -0.03 -0.04 1.22 1.24 1nmlA1 VAL 83 H -0.20 0.38 0.26 -0.55 8.24 8.13 1nmlA1 VAL 83 HA -0.10 0.09 0.58 -0.75 4.13 3.94 1nmlA1 VAL 83 HB -0.10 -0.05 0.11 -0.04 2.12 2.04 1nmlA1 VAL 83 HG13 -0.32 0.03 0.02 -0.04 0.97 0.66 1nmlA1 VAL 83 HG23 -0.18 0.03 0.03 -0.04 0.95 0.78 1nmlA1 PHE 84 H -0.23 0.06 -0.17 -0.55 8.34 7.44 1nmlA1 PHE 84 HA -0.02 0.25 0.44 -0.75 4.62 4.54 1nmlA1 PHE 84 HB2 0.03 0.04 -0.01 -0.04 3.15 3.17 1nmlA1 PHE 84 HB3 0.02 -0.03 -0.13 -0.04 3.06 2.88 1nmlA1 PHE 84 HD2 -0.01 0.08 -0.14 -0.04 7.28 7.17 1nmlA1 PHE 84 HE2 0.01 -0.06 -0.11 -0.04 7.38 7.17 1nmlA1 PHE 84 HZ 0.05 0.18 -0.03 -0.04 7.32 7.47 1nmlA1 ASN 85 H 0.17 0.84 0.46 -0.55 8.53 9.46 1nmlA1 ASN 85 HA 0.25 -0.01 0.36 -0.75 4.76 4.60 1nmlA1 ASN 85 HB2 0.19 0.27 -0.02 -0.04 2.88 3.29 1nmlA1 ASN 85 HB3 0.36 -0.08 0.13 -0.04 2.79 3.17 1nmlA1 ASN 85 HD21 0.03 -0.05 -0.10 -0.04 7.03 6.88 1nmlA1 ASN 85 HD22 0.11 0.16 -0.27 -0.04 7.74 7.70 1nmlA1 ALA 86 H 0.07 0.56 -0.51 -0.55 8.40 7.98 1nmlA1 ALA 86 HA 0.09 0.08 0.33 -0.75 4.34 4.08 1nmlA1 ALA 86 HB3 0.01 0.04 0.03 -0.04 1.41 1.45 1nmlA1 VAL 87 H -0.08 0.16 -0.33 -0.55 8.24 7.44 1nmlA1 VAL 87 HA -0.10 -0.04 0.30 -0.75 4.13 3.54 1nmlA1 VAL 87 HB -0.19 0.05 0.01 -0.04 2.12 1.95 1nmlA1 VAL 87 HG13 -0.78 0.02 -0.12 -0.04 0.97 0.05 1nmlA1 VAL 87 HG23 -0.21 -0.01 0.03 -0.04 0.95 0.71 1nmlA1 PHE 88 H 0.03 0.45 -0.45 -0.55 8.34 7.81 1nmlA1 PHE 88 HA 0.03 0.10 0.61 -0.75 4.62 4.60 1nmlA1 PHE 88 HB2 0.04 0.13 0.01 -0.04 3.15 3.30 1nmlA1 PHE 88 HB3 0.04 -0.12 0.11 -0.04 3.06 3.05 1nmlA1 PHE 88 HD2 0.03 0.06 0.05 -0.04 7.28 7.38 1nmlA1 PHE 88 HE2 0.02 -0.03 0.00 -0.04 7.38 7.33 1nmlA1 PHE 88 HZ 0.01 0.07 -0.11 -0.04 7.32 7.25 1nmlA1 ASN 89 H 0.10 0.51 -0.19 -0.55 8.53 8.40 1nmlA1 ASN 89 HA 0.10 -0.00 0.71 -0.75 4.76 4.81 1nmlA1 ASN 89 HB2 0.08 0.04 0.23 -0.04 2.88 3.19 1nmlA1 ASN 89 HB3 0.07 0.24 0.22 -0.04 2.79 3.28 1nmlA1 ASN 89 HD21 0.12 0.01 -0.04 -0.04 7.03 7.08 1nmlA1 ASN 89 HD22 0.10 -0.01 0.12 -0.04 7.74 7.91 1nmlA1 ALA 90 H 0.04 0.10 0.25 -0.55 8.40 8.24 1nmlA1 ALA 90 HA 0.03 0.06 0.63 -0.75 4.34 4.31 1nmlA1 ALA 90 HB3 0.01 -0.01 0.13 -0.04 1.41 1.50 1nmlA1 ALA 91 H -0.04 0.34 0.20 -0.55 8.40 8.36 1nmlA1 ALA 91 HA 0.00 0.09 0.64 -0.75 4.34 4.32 1nmlA1 ALA 91 HB3 -0.57 0.01 -0.29 -0.04 1.41 0.53 1nmlA1 GLN 92 H 0.29 0.09 0.05 -0.55 8.47 8.35 1nmlA1 GLN 92 HA 0.18 0.20 0.86 -0.75 4.36 4.85 1nmlA1 GLN 92 HB2 0.26 -0.04 0.05 -0.04 2.15 2.37 1nmlA1 GLN 92 HB3 0.18 0.15 -0.10 -0.04 2.02 2.20 1nmlA1 GLN 92 HG2 0.27 -0.04 0.06 -0.04 2.40 2.64 1nmlA1 GLN 92 HG3 0.54 0.01 -0.27 -0.04 2.39 2.63 1nmlA1 GLN 92 HE21 0.36 -0.03 -0.03 -0.04 6.97 7.23 1nmlA1 GLN 92 HE22 0.49 0.30 -0.03 -0.04 7.69 8.41 1nmlA1 PHE 93 H 0.38 0.15 0.09 -0.55 8.34 8.40 1nmlA1 PHE 93 HA 0.26 -0.02 0.38 -0.75 4.62 4.48 1nmlA1 PHE 93 HB2 0.14 0.05 0.10 -0.04 3.15 3.40 1nmlA1 PHE 93 HB3 0.16 0.01 0.09 -0.04 3.06 3.28 1nmlA1 PHE 93 HD2 0.15 -0.04 -0.29 -0.04 7.28 7.05 1nmlA1 PHE 93 HE2 0.07 -0.04 -0.17 -0.04 7.38 7.20 1nmlA1 PHE 93 HZ 0.07 0.01 0.05 -0.04 7.32 7.40 1nmlA1 TRP 94 H -0.05 0.09 0.24 -0.55 7.97 7.70 1nmlA1 TRP 94 HA 0.21 0.17 0.75 -0.75 4.62 5.00 1nmlA1 TRP 94 HB2 0.26 0.17 -0.23 -0.04 3.23 3.39 1nmlA1 TRP 94 HB3 0.11 -0.12 -0.03 -0.04 3.23 3.15 1nmlA1 TRP 94 HD1 -0.21 0.21 -0.23 -0.04 7.22 6.95 1nmlA1 TRP 94 HE1 -0.22 0.05 -0.64 -0.04 10.20 9.35 1nmlA1 TRP 94 HE3 0.14 0.23 -0.06 -0.04 7.59 7.85 1nmlA1 TRP 94 HZ2 -0.13 -0.09 -0.23 -0.04 7.44 6.95 1nmlA1 TRP 94 HZ3 0.05 0.10 -0.20 -0.04 7.13 7.05 1nmlA1 TRP 94 HH2 -0.05 0.01 -0.26 -0.04 7.19 6.85 1nmlA1 ASP 95 H -0.42 0.23 -0.09 -0.55 8.40 7.58 1nmlA1 ASP 95 HA -0.04 0.13 0.78 -0.75 4.63 4.74 1nmlA1 ASP 95 HB2 0.14 0.02 -0.09 -0.04 2.71 2.73 1nmlA1 ASP 95 HB3 0.48 0.06 0.14 -0.04 2.70 3.33 1nmlA1 GLY 96 H -0.26 0.45 0.07 -0.55 8.43 8.14 1nmlA1 GLY 96 HA2 0.13 0.07 0.37 -0.51 4.01 4.07 1nmlA1 GLY 96 HA3 -0.40 0.07 0.42 -0.51 4.01 3.59 1nmlA1 ARG 97 H -0.20 0.15 0.14 -0.55 8.46 8.00 1nmlA1 ARG 97 HA -0.55 0.27 0.67 -0.75 4.34 3.98 1nmlA1 ARG 97 HB2 -0.13 0.01 0.17 -0.04 1.90 1.90 1nmlA1 ARG 97 HB3 -0.19 -0.12 0.07 -0.04 1.80 1.52 1nmlA1 ARG 97 HG2 -0.63 0.07 0.02 -0.04 1.67 1.09 1nmlA1 ARG 97 HG3 -0.69 -0.02 0.04 -0.04 1.67 0.96 1nmlA1 ARG 97 HD2 -0.13 0.02 0.03 -0.04 3.22 3.11 1nmlA1 ARG 97 HD3 -0.14 -0.01 0.02 -0.04 3.22 3.04 1nmlA1 ALA 98 H -0.18 0.71 0.37 -0.55 8.40 8.76 1nmlA1 ALA 98 HA -0.23 0.07 0.40 -0.75 4.34 3.83 1nmlA1 ALA 98 HB3 -0.14 0.03 0.04 -0.04 1.41 1.30 1nmlA1 ALA 99 H -0.12 0.13 -0.12 -0.55 8.40 7.74 1nmlA1 ALA 99 HA -0.10 0.10 0.39 -0.75 4.34 3.98 1nmlA1 ALA 99 HB3 -0.08 0.01 0.06 -0.04 1.41 1.37 1nmlA1 ASP 100 H 0.01 0.30 -0.53 -0.55 8.40 7.63 1nmlA1 ASP 100 HA 0.01 0.11 0.61 -0.75 4.63 4.60 1nmlA1 ASP 100 HB2 0.38 0.17 0.04 -0.04 2.71 3.26 1nmlA1 ASP 100 HB3 0.24 0.01 0.05 -0.04 2.70 2.96 1nmlA1 LEU 101 H -0.25 0.38 -0.27 -0.55 8.37 7.69 1nmlA1 LEU 101 HA -0.86 0.03 0.33 -0.75 4.35 3.10 1nmlA1 LEU 101 HB2 -0.46 0.10 0.13 -0.04 1.64 1.37 1nmlA1 LEU 101 HB3 -0.65 0.02 -0.06 -0.04 1.64 0.91 1nmlA1 LEU 101 HG -1.00 0.03 0.04 -0.04 1.64 0.67 1nmlA1 LEU 101 HD13 -0.85 0.00 -0.02 -0.04 0.93 0.02 1nmlA1 LEU 101 HD23 -2.58 -0.00 -0.08 -0.04 0.89 -1.81 1nmlA1 ALA 102 H -0.19 0.16 -0.16 -0.55 8.40 7.67 1nmlA1 ALA 102 HA -0.12 0.05 0.32 -0.75 4.34 3.84 1nmlA1 ALA 102 HB3 -0.08 -0.00 0.05 -0.04 1.41 1.34 1nmlA1 GLU 103 H -0.05 0.07 -0.21 -0.55 8.60 7.86 1nmlA1 GLU 103 HA -0.02 0.19 0.83 -0.75 4.29 4.54 1nmlA1 GLU 103 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.11 1nmlA1 GLU 103 HB3 -0.00 0.00 0.02 -0.04 1.99 1.97 1nmlA1 GLU 103 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 1nmlA1 GLU 103 HG3 -0.03 -0.06 -0.05 -0.04 2.34 2.15 1nmlA1 GLN 104 H 0.01 0.41 0.02 -0.55 8.47 8.36 1nmlA1 GLN 104 HA 0.08 0.19 0.92 -0.75 4.36 4.80 1nmlA1 GLN 104 HB2 0.41 0.03 -0.01 -0.04 2.15 2.54 1nmlA1 GLN 104 HB3 0.23 -0.02 0.04 -0.04 2.02 2.23 1nmlA1 GLN 104 HG2 0.06 0.01 -0.09 -0.04 2.40 2.34 1nmlA1 GLN 104 HG3 0.07 -0.06 0.00 -0.04 2.39 2.37 1nmlA1 GLN 104 HE21 -0.01 -0.05 -0.00 -0.04 6.97 6.87 1nmlA1 GLN 104 HE22 0.02 -0.03 -0.00 -0.04 7.69 7.64 1nmlA1 ALA 105 H -0.13 0.52 0.09 -0.55 8.40 8.33 1nmlA1 ALA 105 HA 0.17 0.08 0.57 -0.75 4.34 4.41 1nmlA1 ALA 105 HB3 -0.47 -0.01 0.05 -0.04 1.41 0.94 1nmlA1 LYS 106 H 0.12 0.27 0.18 -0.55 8.42 8.43 1nmlA1 LYS 106 HA 0.04 0.10 0.46 -0.75 4.32 4.16 1nmlA1 LYS 106 HB2 0.06 -0.15 0.09 -0.04 1.87 1.82 1nmlA1 LYS 106 HB3 0.05 0.11 -0.02 -0.04 1.79 1.89 1nmlA1 LYS 106 HG2 0.13 -0.06 -0.10 -0.04 1.46 1.39 1nmlA1 LYS 106 HG3 0.09 -0.05 -0.25 -0.04 1.46 1.21 1nmlA1 LYS 106 HD2 0.08 0.15 -0.34 -0.04 1.69 1.54 1nmlA1 LYS 106 HD3 0.11 0.04 -0.12 -0.04 1.68 1.66 1nmlA1 LYS 106 HE2 0.08 -0.00 -0.23 -0.04 2.99 2.80 1nmlA1 LYS 106 HE3 0.06 -0.05 -0.11 -0.04 2.99 2.85 1nmlA1 GLY 107 H 0.05 0.05 0.11 -0.55 8.43 8.09 1nmlA1 GLY 107 HA2 0.06 0.35 0.40 -0.51 4.01 4.32 1nmlA1 GLY 107 HA3 0.04 -0.02 0.33 -0.51 4.01 3.85 1nmlA1 PRO 108 HA 0.07 0.03 0.37 -0.51 4.44 4.40 1nmlA1 PRO 108 HB2 0.03 -0.01 -0.05 -0.04 2.28 2.20 1nmlA1 PRO 108 HB3 0.06 0.01 0.07 -0.04 2.02 2.12 1nmlA1 PRO 108 HG2 0.06 0.26 0.15 -0.04 2.03 2.46 1nmlA1 PRO 108 HG3 0.09 0.07 0.04 -0.04 2.03 2.18 1nmlA1 PRO 108 HD2 0.04 0.10 0.17 -0.04 3.68 3.95 1nmlA1 PRO 108 HD3 0.06 0.21 -0.05 -0.04 3.65 3.83 1nmlA1 VAL 109 H 0.01 0.23 -0.18 -0.55 8.24 7.75 1nmlA1 VAL 109 HA 0.00 0.10 0.31 -0.75 4.13 3.79 1nmlA1 VAL 109 HB 0.00 -0.05 0.02 -0.04 2.12 2.05 1nmlA1 VAL 109 HG13 0.01 0.01 -0.14 -0.04 0.97 0.80 1nmlA1 VAL 109 HG23 -0.04 0.03 -0.06 -0.04 0.95 0.84 1nmlA1 GLN 110 H 0.04 0.09 -0.39 -0.55 8.47 7.66 1nmlA1 GLN 110 HA 0.05 0.07 0.43 -0.75 4.36 4.15 1nmlA1 GLN 110 HB2 0.05 0.07 0.02 -0.04 2.15 2.26 1nmlA1 GLN 110 HB3 0.06 0.01 -0.04 -0.04 2.02 2.01 1nmlA1 GLN 110 HG2 0.04 0.01 -0.02 -0.04 2.40 2.39 1nmlA1 GLN 110 HG3 0.04 0.02 -0.08 -0.04 2.39 2.33 1nmlA1 GLN 110 HE21 0.02 0.03 -0.00 -0.04 6.97 6.97 1nmlA1 GLN 110 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 1nmlA1 ALA 111 H 0.05 0.63 -0.15 -0.55 8.40 8.39 1nmlA1 ALA 111 HA 0.06 0.01 0.35 -0.75 4.34 4.01 1nmlA1 ALA 111 HB3 0.06 0.02 0.01 -0.04 1.41 1.46 1nmlA1 GLY 112 H 0.01 0.46 -0.43 -0.55 8.43 7.92 1nmlA1 GLY 112 HA2 -0.02 0.02 0.33 -0.51 4.01 3.83 1nmlA1 GLY 112 HA3 0.04 0.04 0.24 -0.51 4.01 3.81 1nmlA1 VAL 113 H 0.08 0.36 -0.43 -0.55 8.24 7.70 1nmlA1 VAL 113 HA 0.11 0.16 0.79 -0.75 4.13 4.44 1nmlA1 VAL 113 HB -0.00 -0.13 0.16 -0.04 2.12 2.11 1nmlA1 VAL 113 HG13 0.04 0.03 -0.03 -0.04 0.97 0.97 1nmlA1 VAL 113 HG23 0.07 0.01 0.02 -0.04 0.95 1.00 1nmlA1 GLU 114 H 0.19 0.48 -0.38 -0.55 8.60 8.34 1nmlA1 GLU 114 HA 0.20 -0.03 0.54 -0.75 4.29 4.25 1nmlA1 GLU 114 HB2 0.21 0.18 0.17 -0.04 2.09 2.60 1nmlA1 GLU 114 HB3 0.19 -0.01 -0.05 -0.04 1.99 2.08 1nmlA1 GLU 114 HG2 0.13 -0.08 0.01 -0.04 2.34 2.36 1nmlA1 GLU 114 HG3 0.12 0.06 0.03 -0.04 2.34 2.50 1nmlA1 MET 115 H 0.21 0.16 0.13 -0.55 8.47 8.42 1nmlA1 MET 115 HA 0.09 0.13 1.03 -0.75 4.52 5.02 1nmlA1 MET 115 HB2 0.28 0.07 0.01 -0.04 2.15 2.47 1nmlA1 MET 115 HB3 0.12 -0.20 0.06 -0.04 2.03 1.97 1nmlA1 MET 115 HG2 0.08 0.06 -0.23 -0.04 2.63 2.51 1nmlA1 MET 115 HG3 0.20 0.27 -0.32 -0.04 2.56 2.66 1nmlA1 MET 115 HE3 -0.04 0.01 -0.05 -0.04 2.10 1.98 1nmlA1 SER 116 H 0.03 0.08 0.18 -0.55 8.46 8.20 1nmlA1 SER 116 HA 0.05 0.20 0.64 -0.75 4.49 4.63 1nmlA1 SER 116 HB2 0.01 -0.02 0.14 -0.04 3.95 4.04 1nmlA1 SER 116 HB3 0.03 0.09 0.06 -0.04 3.93 4.07 1nmlA1 SER 117 H 0.05 -0.00 0.06 -0.55 8.46 8.01 1nmlA1 SER 117 HA 0.02 0.03 0.53 -0.75 4.49 4.32 1nmlA1 SER 117 HB2 0.07 -0.00 0.09 -0.04 3.95 4.06 1nmlA1 SER 117 HB3 0.05 0.00 0.05 -0.04 3.93 3.99 1nmlA1 THR 118 H 0.00 0.07 0.18 -0.55 8.28 7.98 1nmlA1 THR 118 HA -0.08 0.24 0.44 -0.75 4.39 4.24 1nmlA1 THR 118 HB -0.06 0.00 0.15 -0.04 4.32 4.37 1nmlA1 THR 118 HG23 -0.02 0.04 0.10 -0.04 1.22 1.30 1nmlA1 PRO 119 HA -0.10 0.12 0.47 -0.51 4.44 4.41 1nmlA1 PRO 119 HB2 -0.23 -0.01 0.12 -0.04 2.28 2.12 1nmlA1 PRO 119 HB3 -0.51 -0.02 0.12 -0.04 2.02 1.57 1nmlA1 PRO 119 HG2 -0.48 0.07 0.11 -0.04 2.03 1.68 1nmlA1 PRO 119 HG3 -1.31 0.13 0.10 -0.04 2.03 0.91 1nmlA1 PRO 119 HD2 -0.19 0.07 0.24 -0.04 3.68 3.75 1nmlA1 PRO 119 HD3 -0.25 0.29 0.23 -0.04 3.65 3.88 1nmlA1 ASP 120 H -0.07 0.15 -0.12 -0.55 8.40 7.82 1nmlA1 ASP 120 HA -0.01 0.07 0.40 -0.75 4.63 4.33 1nmlA1 ASP 120 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.68 1nmlA1 ASP 120 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 1nmlA1 ARG 121 H -0.00 0.07 -0.29 -0.55 8.46 7.69 1nmlA1 ARG 121 HA 0.01 0.08 0.40 -0.75 4.34 4.09 1nmlA1 ARG 121 HB2 0.01 -0.08 0.11 -0.04 1.90 1.90 1nmlA1 ARG 121 HB3 0.03 0.11 0.10 -0.04 1.80 1.99 1nmlA1 ARG 121 HG2 0.05 0.09 -0.16 -0.04 1.67 1.60 1nmlA1 ARG 121 HG3 0.03 0.00 0.03 -0.04 1.67 1.69 1nmlA1 ARG 121 HD2 0.03 -0.08 0.02 -0.04 3.22 3.15 1nmlA1 ARG 121 HD3 0.04 -0.00 -0.04 -0.04 3.22 3.17 1nmlA1 VAL 122 H 0.06 0.39 -0.18 -0.55 8.24 7.96 1nmlA1 VAL 122 HA 0.02 0.11 0.35 -0.75 4.13 3.85 1nmlA1 VAL 122 HB 0.25 0.02 0.13 -0.04 2.12 2.48 1nmlA1 VAL 122 HG13 0.02 -0.01 -0.17 -0.04 0.97 0.77 1nmlA1 VAL 122 HG23 0.14 0.03 -0.02 -0.04 0.95 1.05 1nmlA1 VAL 123 H 0.06 0.59 -0.05 -0.55 8.24 8.28 1nmlA1 VAL 123 HA -0.08 0.00 0.29 -0.75 4.13 3.59 1nmlA1 VAL 123 HB -0.01 0.04 0.09 -0.04 2.12 2.21 1nmlA1 VAL 123 HG13 -0.08 0.00 -0.10 -0.04 0.97 0.75 1nmlA1 VAL 123 HG23 0.06 0.05 0.00 -0.04 0.95 1.02 1nmlA1 ALA 124 H -0.01 0.55 -0.21 -0.55 8.40 8.18 1nmlA1 ALA 124 HA -0.02 -0.03 0.37 -0.75 4.34 3.90 1nmlA1 ALA 124 HB3 0.00 0.02 0.12 -0.04 1.41 1.51 1nmlA1 THR 125 H -0.01 0.52 -0.19 -0.55 8.28 8.05 1nmlA1 THR 125 HA 0.01 0.02 0.44 -0.75 4.39 4.11 1nmlA1 THR 125 HB -0.04 0.08 0.17 -0.04 4.32 4.48 1nmlA1 THR 125 HG23 -0.06 0.01 -0.15 -0.04 1.22 0.97 1nmlA1 LEU 126 H -0.09 0.61 -0.05 -0.55 8.37 8.30 1nmlA1 LEU 126 HA -0.19 0.01 0.37 -0.75 4.35 3.78 1nmlA1 LEU 126 HB2 -0.20 0.05 0.07 -0.04 1.64 1.53 1nmlA1 LEU 126 HB3 -0.22 -0.08 -0.05 -0.04 1.64 1.25 1nmlA1 LEU 126 HG -0.18 0.16 0.01 -0.04 1.64 1.59 1nmlA1 LEU 126 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1nmlA1 LEU 126 HD23 -0.75 -0.01 -0.05 -0.04 0.89 0.03 1nmlA1 LYS 127 H -0.07 0.72 -0.17 -0.55 8.42 8.35 1nmlA1 LYS 127 HA -0.02 -0.02 0.41 -0.75 4.32 3.94 1nmlA1 LYS 127 HB2 -0.04 0.11 0.08 -0.04 1.87 1.98 1nmlA1 LYS 127 HB3 -0.02 -0.08 0.01 -0.04 1.79 1.65 1nmlA1 LYS 127 HG2 -0.09 -0.09 0.01 -0.04 1.46 1.25 1nmlA1 LYS 127 HG3 -0.12 0.10 0.01 -0.04 1.46 1.41 1nmlA1 LYS 127 HD2 -0.05 -0.02 -0.08 -0.04 1.69 1.50 1nmlA1 LYS 127 HD3 -0.04 -0.05 -0.02 -0.04 1.68 1.54 1nmlA1 LYS 127 HE2 -0.09 -0.08 0.01 -0.04 2.99 2.79 1nmlA1 LYS 127 HE3 -0.11 0.18 0.04 -0.04 2.99 3.06 1nmlA1 SER 128 H 0.01 0.48 -0.45 -0.55 8.46 7.96 1nmlA1 SER 128 HA 0.03 -0.03 0.36 -0.75 4.49 4.09 1nmlA1 SER 128 HB2 0.03 -0.33 -0.17 -0.04 3.95 3.44 1nmlA1 SER 128 HB3 0.02 0.23 -0.11 -0.04 3.93 4.03 1nmlA1 MET 129 H 0.10 0.40 -0.59 -0.55 8.47 7.83 1nmlA1 MET 129 HA 0.07 0.24 1.04 -0.75 4.52 5.11 1nmlA1 MET 129 HB2 0.31 0.04 0.11 -0.04 2.15 2.57 1nmlA1 MET 129 HB3 0.11 -0.14 -0.02 -0.04 2.03 1.93 1nmlA1 MET 129 HG2 0.08 0.20 -0.12 -0.04 2.63 2.75 1nmlA1 MET 129 HG3 0.11 -0.04 -0.34 -0.04 2.56 2.25 1nmlA1 MET 129 HE3 0.11 -0.00 -0.10 -0.04 2.10 2.06 1nmlA1 PRO 130 HA 0.05 0.07 0.40 -0.51 4.44 4.45 1nmlA1 PRO 130 HB2 0.02 -0.01 0.11 -0.04 2.28 2.36 1nmlA1 PRO 130 HB3 0.03 0.02 0.09 -0.04 2.02 2.11 1nmlA1 PRO 130 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1nmlA1 PRO 130 HG3 0.03 0.06 0.08 -0.04 2.03 2.16 1nmlA1 PRO 130 HD2 0.03 0.11 0.22 -0.04 3.68 4.00 1nmlA1 PRO 130 HD3 0.04 0.33 0.17 -0.04 3.65 4.15 1nmlA1 GLU 131 H 0.01 0.17 -0.17 -0.55 8.60 8.07 1nmlA1 GLU 131 HA 0.00 0.03 0.36 -0.75 4.29 3.93 1nmlA1 GLU 131 HB2 -0.05 0.01 0.09 -0.04 2.09 2.09 1nmlA1 GLU 131 HB3 -0.16 0.07 -0.01 -0.04 1.99 1.85 1nmlA1 GLU 131 HG2 -0.07 -0.06 0.08 -0.04 2.34 2.25 1nmlA1 GLU 131 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.26 1nmlA1 TYR 132 H 0.12 0.33 -0.19 -0.55 8.29 8.00 1nmlA1 TYR 132 HA 0.13 0.03 0.50 -0.75 4.56 4.47 1nmlA1 TYR 132 HB2 0.08 0.26 0.22 -0.04 3.06 3.58 1nmlA1 TYR 132 HB3 0.20 -0.03 -0.03 -0.04 2.98 3.08 1nmlA1 TYR 132 HD2 0.11 0.00 0.04 -0.04 7.15 7.26 1nmlA1 TYR 132 HE2 0.03 0.03 -0.05 -0.04 6.85 6.81 1nmlA1 ILE 133 H 0.17 0.43 -0.14 -0.55 8.25 8.17 1nmlA1 ILE 133 HA 0.16 -0.01 0.37 -0.75 4.18 3.95 1nmlA1 ILE 133 HB 0.08 0.16 0.19 -0.04 1.89 2.28 1nmlA1 ILE 133 HG12 0.01 -0.08 0.02 -0.04 1.49 1.40 1nmlA1 ILE 133 HG13 0.07 0.15 0.01 -0.04 1.21 1.41 1nmlA1 ILE 133 HG23 0.06 -0.03 -0.10 -0.04 0.93 0.82 1nmlA1 ILE 133 HD13 0.03 0.01 0.00 -0.04 0.88 0.88 1nmlA1 GLU 134 H 0.10 0.50 -0.10 -0.55 8.60 8.56 1nmlA1 GLU 134 HA 0.08 0.01 0.39 -0.75 4.29 4.02 1nmlA1 GLU 134 HB2 0.04 0.12 0.14 -0.04 2.09 2.35 1nmlA1 GLU 134 HB3 0.03 -0.04 -0.04 -0.04 1.99 1.91 1nmlA1 GLU 134 HG2 0.04 -0.03 0.02 -0.04 2.34 2.32 1nmlA1 GLU 134 HG3 0.04 0.06 0.03 -0.04 2.34 2.43 1nmlA1 ARG 135 H 0.12 0.53 -0.20 -0.55 8.46 8.35 1nmlA1 ARG 135 HA 0.02 -0.00 0.48 -0.75 4.34 4.09 1nmlA1 ARG 135 HB2 0.14 0.12 0.17 -0.04 1.90 2.29 1nmlA1 ARG 135 HB3 -0.02 -0.06 0.02 -0.04 1.80 1.71 1nmlA1 ARG 135 HG2 -0.03 0.25 0.10 -0.04 1.67 1.94 1nmlA1 ARG 135 HG3 -0.09 -0.02 -0.01 -0.04 1.67 1.51 1nmlA1 ARG 135 HD2 -0.05 -0.02 -0.00 -0.04 3.22 3.10 1nmlA1 ARG 135 HD3 -0.02 -0.05 -0.02 -0.04 3.22 3.09 1nmlA1 PHE 136 H 0.40 0.62 -0.17 -0.55 8.34 8.63 1nmlA1 PHE 136 HA 0.27 0.02 0.45 -0.75 4.62 4.60 1nmlA1 PHE 136 HB2 0.12 0.16 0.11 -0.04 3.15 3.50 1nmlA1 PHE 136 HB3 0.15 -0.09 -0.22 -0.04 3.06 2.86 1nmlA1 PHE 136 HD2 0.10 0.22 -0.08 -0.04 7.28 7.48 1nmlA1 PHE 136 HE2 -0.07 -0.06 -0.16 -0.04 7.38 7.06 1nmlA1 PHE 136 HZ -0.06 -0.02 -0.06 -0.04 7.32 7.14 1nmlA1 GLU 137 H 0.22 0.54 -0.15 -0.55 8.60 8.66 1nmlA1 GLU 137 HA 0.17 0.07 0.31 -0.75 4.29 4.09 1nmlA1 GLU 137 HB2 0.09 0.09 0.14 -0.04 2.09 2.37 1nmlA1 GLU 137 HB3 0.08 -0.07 -0.01 -0.04 1.99 1.94 1nmlA1 GLU 137 HG2 0.09 0.01 0.02 -0.04 2.34 2.42 1nmlA1 GLU 137 HG3 0.13 0.18 0.05 -0.04 2.34 2.66 1nmlA1 ASP 138 H 0.07 0.51 -0.25 -0.55 8.40 8.18 1nmlA1 ASP 138 HA 0.01 -0.01 0.37 -0.75 4.63 4.24 1nmlA1 ASP 138 HB2 -0.02 0.14 0.12 -0.04 2.71 2.91 1nmlA1 ASP 138 HB3 -0.03 -0.13 0.01 -0.04 2.70 2.52 1nmlA1 ALA 139 H -0.04 0.42 -0.33 -0.55 8.40 7.90 1nmlA1 ALA 139 HA -0.27 -0.10 0.47 -0.75 4.34 3.68 1nmlA1 ALA 139 HB3 -0.47 0.01 -0.04 -0.04 1.41 0.88 1nmlA1 PHE 140 H 0.10 0.56 -0.22 -0.55 8.34 8.22 1nmlA1 PHE 140 HA 0.03 0.17 0.88 -0.75 4.62 4.95 1nmlA1 PHE 140 HB2 0.11 0.03 0.16 -0.04 3.15 3.40 1nmlA1 PHE 140 HB3 0.07 -0.09 0.10 -0.04 3.06 3.10 1nmlA1 PHE 140 HD2 0.09 0.08 0.02 -0.04 7.28 7.43 1nmlA1 PHE 140 HE2 -0.09 -0.02 -0.04 -0.04 7.38 7.19 1nmlA1 PHE 140 HZ -0.01 0.02 0.03 -0.04 7.32 7.31 1nmlA1 PRO 141 HA 0.06 0.05 0.50 -0.51 4.44 4.54 1nmlA1 PRO 141 HB2 0.02 -0.05 0.01 -0.04 2.28 2.22 1nmlA1 PRO 141 HB3 0.01 0.07 0.10 -0.04 2.02 2.16 1nmlA1 PRO 141 HG2 0.02 -0.03 0.06 -0.04 2.03 2.04 1nmlA1 PRO 141 HG3 -0.01 0.00 0.04 -0.04 2.03 2.01 1nmlA1 PRO 141 HD2 -0.04 0.17 -0.02 -0.04 3.68 3.75 1nmlA1 PRO 141 HD3 -0.06 0.27 -0.38 -0.04 3.65 3.45 1nmlA1 GLY 142 H 0.05 0.14 0.15 -0.55 8.43 8.23 1nmlA1 GLY 142 HA2 0.04 -0.04 0.32 -0.51 4.01 3.82 1nmlA1 GLY 142 HA3 0.05 0.15 0.58 -0.51 4.01 4.28 1nmlA1 GLN 143 H 0.10 0.46 -0.27 -0.55 8.47 8.22 1nmlA1 GLN 143 HA 0.05 0.06 0.77 -0.75 4.36 4.48 1nmlA1 GLN 143 HB2 0.13 0.17 0.06 -0.04 2.15 2.47 1nmlA1 GLN 143 HB3 0.05 -0.11 -0.14 -0.04 2.02 1.78 1nmlA1 GLN 143 HG2 0.07 -0.03 -0.14 -0.04 2.40 2.26 1nmlA1 GLN 143 HG3 0.14 0.14 -0.25 -0.04 2.39 2.38 1nmlA1 GLN 143 HE21 0.23 -0.03 -0.03 -0.04 6.97 7.10 1nmlA1 GLN 143 HE22 0.24 0.07 -0.07 -0.04 7.69 7.90 1nmlA1 GLU 144 H 0.03 0.14 0.10 -0.55 8.60 8.32 1nmlA1 GLU 144 HA 0.03 0.10 0.38 -0.75 4.29 4.04 1nmlA1 GLU 144 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 1nmlA1 GLU 144 HB3 0.02 0.02 0.08 -0.04 1.99 2.07 1nmlA1 GLU 144 HG2 0.01 -0.03 0.11 -0.04 2.34 2.40 1nmlA1 GLU 144 HG3 0.01 0.01 -0.04 -0.04 2.34 2.27 1nmlA1 ASN 145 H 0.01 0.07 -0.26 -0.55 8.53 7.80 1nmlA1 ASN 145 HA -0.01 0.19 0.71 -0.75 4.76 4.90 1nmlA1 ASN 145 HB2 -0.01 0.03 -0.06 -0.04 2.88 2.80 1nmlA1 ASN 145 HB3 -0.02 -0.05 0.08 -0.04 2.79 2.77 1nmlA1 ASN 145 HD21 -0.05 0.03 -0.04 -0.04 7.03 6.93 1nmlA1 ASN 145 HD22 -0.03 -0.05 -0.00 -0.04 7.74 7.62 1nmlA1 PRO 146 HA -0.02 0.03 0.36 -0.51 4.44 4.30 1nmlA1 PRO 146 HB2 0.33 0.01 -0.21 -0.04 2.28 2.37 1nmlA1 PRO 146 HB3 0.19 0.18 -0.00 -0.04 2.02 2.34 1nmlA1 PRO 146 HG2 0.10 -0.04 -0.07 -0.04 2.03 1.98 1nmlA1 PRO 146 HG3 0.13 0.07 -0.09 -0.04 2.03 2.10 1nmlA1 PRO 146 HD2 0.02 0.11 -0.02 -0.04 3.68 3.75 1nmlA1 PRO 146 HD3 0.05 0.39 -0.39 -0.04 3.65 3.66 1nmlA1 VAL 147 H -0.14 0.12 -0.32 -0.55 8.24 7.35 1nmlA1 VAL 147 HA -1.08 0.12 0.53 -0.75 4.13 2.95 1nmlA1 VAL 147 HB -0.26 -0.01 0.11 -0.04 2.12 1.92 1nmlA1 VAL 147 HG13 -0.61 -0.00 -0.17 -0.04 0.97 0.14 1nmlA1 VAL 147 HG23 -0.33 0.02 -0.08 -0.04 0.95 0.51 1nmlA1 THR 148 H -0.26 0.34 0.24 -0.55 8.28 8.06 1nmlA1 THR 148 HA -0.09 0.23 0.87 -0.75 4.39 4.66 1nmlA1 THR 148 HB -0.02 -0.09 0.12 -0.04 4.32 4.29 1nmlA1 THR 148 HG23 -0.08 0.05 -0.25 -0.04 1.22 0.90 1nmlA1 PHE 149 H 0.13 0.19 0.15 -0.55 8.34 8.27 1nmlA1 PHE 149 HA -0.02 0.13 0.43 -0.75 4.62 4.42 1nmlA1 PHE 149 HB2 -0.03 0.01 0.17 -0.04 3.15 3.26 1nmlA1 PHE 149 HB3 -0.02 -0.01 0.13 -0.04 3.06 3.12 1nmlA1 PHE 149 HD2 -0.00 -0.02 -0.03 -0.04 7.28 7.19 1nmlA1 PHE 149 HE2 0.02 0.07 -0.03 -0.04 7.38 7.39 1nmlA1 PHE 149 HZ 0.03 0.09 0.03 -0.04 7.32 7.43 1nmlA1 ASP 150 H 0.10 0.07 -0.09 -0.55 8.40 7.94 1nmlA1 ASP 150 HA 0.05 0.15 0.42 -0.75 4.63 4.49 1nmlA1 ASP 150 HB2 0.00 -0.03 0.06 -0.04 2.71 2.69 1nmlA1 ASP 150 HB3 0.02 0.08 -0.03 -0.04 2.70 2.73 1nmlA1 ASN 151 H -0.10 0.05 -0.22 -0.55 8.53 7.71 1nmlA1 ASN 151 HA -0.28 0.08 0.48 -0.75 4.76 4.29 1nmlA1 ASN 151 HB2 -0.21 -0.06 0.22 -0.04 2.88 2.80 1nmlA1 ASN 151 HB3 -0.87 0.05 0.06 -0.04 2.79 2.00 1nmlA1 ASN 151 HD21 -0.33 -0.05 0.02 -0.04 7.03 6.62 1nmlA1 ASN 151 HD22 -0.41 0.38 0.19 -0.04 7.74 7.87 1nmlA1 MET 152 H 0.02 0.44 -0.22 -0.55 8.47 8.16 1nmlA1 MET 152 HA 0.21 0.02 0.38 -0.75 4.52 4.38 1nmlA1 MET 152 HB2 0.12 -0.01 0.07 -0.04 2.15 2.28 1nmlA1 MET 152 HB3 -0.25 0.15 0.21 -0.04 2.03 2.10 1nmlA1 MET 152 HG2 -0.08 -0.01 -0.22 -0.04 2.63 2.28 1nmlA1 MET 152 HG3 0.05 -0.02 -0.02 -0.04 2.56 2.53 1nmlA1 MET 152 HE3 -0.70 0.03 -0.04 -0.04 2.10 1.35 1nmlA1 ALA 153 H -0.18 0.50 -0.12 -0.55 8.40 8.05 1nmlA1 ALA 153 HA -0.09 0.04 0.40 -0.75 4.34 3.94 1nmlA1 ALA 153 HB3 -0.10 0.04 0.12 -0.04 1.41 1.43 1nmlA1 VAL 154 H 0.03 0.44 -0.20 -0.55 8.24 7.97 1nmlA1 VAL 154 HA 0.07 0.03 0.41 -0.75 4.13 3.90 1nmlA1 VAL 154 HB 0.22 0.06 0.17 -0.04 2.12 2.53 1nmlA1 VAL 154 HG13 0.21 -0.01 -0.13 -0.04 0.97 1.00 1nmlA1 VAL 154 HG23 0.08 0.04 0.01 -0.04 0.95 1.04 1nmlA1 ALA 155 H 0.18 0.60 -0.11 -0.55 8.40 8.52 1nmlA1 ALA 155 HA 0.05 -0.02 0.46 -0.75 4.34 4.08 1nmlA1 ALA 155 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 1nmlA1 ILE 156 H 0.04 0.61 -0.09 -0.55 8.25 8.26 1nmlA1 ILE 156 HA 0.12 0.01 0.48 -0.75 4.18 4.04 1nmlA1 ILE 156 HB 0.04 0.10 0.13 -0.04 1.89 2.11 1nmlA1 ILE 156 HG12 0.07 -0.02 0.02 -0.04 1.49 1.52 1nmlA1 ILE 156 HG13 0.02 0.13 0.08 -0.04 1.21 1.40 1nmlA1 ILE 156 HG23 0.14 0.00 -0.13 -0.04 0.93 0.90 1nmlA1 ILE 156 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.72 1nmlA1 GLU 157 H 0.06 0.57 -0.20 -0.55 8.60 8.48 1nmlA1 GLU 157 HA 0.04 0.01 0.36 -0.75 4.29 3.95 1nmlA1 GLU 157 HB2 0.04 0.11 0.15 -0.04 2.09 2.35 1nmlA1 GLU 157 HB3 0.02 -0.09 -0.03 -0.04 1.99 1.85 1nmlA1 GLU 157 HG2 0.03 0.02 -0.13 -0.04 2.34 2.22 1nmlA1 GLU 157 HG3 0.04 0.11 0.06 -0.04 2.34 2.50 1nmlA1 ALA 158 H 0.05 0.45 -0.34 -0.55 8.40 8.02 1nmlA1 ALA 158 HA 0.01 0.04 0.41 -0.75 4.34 4.04 1nmlA1 ALA 158 HB3 0.02 0.03 0.00 -0.04 1.41 1.42 1nmlA1 TYR 159 H 0.15 0.51 -0.11 -0.55 8.29 8.28 1nmlA1 TYR 159 HA -0.04 -0.02 0.46 -0.75 4.56 4.21 1nmlA1 TYR 159 HB2 -0.01 -0.05 0.07 -0.04 3.06 3.03 1nmlA1 TYR 159 HB3 -0.01 0.16 0.07 -0.04 2.98 3.16 1nmlA1 TYR 159 HD2 -0.15 0.01 -0.05 -0.04 7.15 6.92 1nmlA1 TYR 159 HE2 -0.61 -0.01 -0.04 -0.04 6.85 6.14 1nmlA1 GLU 160 H 0.04 0.68 -0.06 -0.55 8.60 8.71 1nmlA1 GLU 160 HA -0.23 0.01 0.36 -0.75 4.29 3.67 1nmlA1 GLU 160 HB2 -0.02 0.09 0.14 -0.04 2.09 2.26 1nmlA1 GLU 160 HB3 -0.05 -0.06 -0.01 -0.04 1.99 1.83 1nmlA1 GLU 160 HG2 0.07 -0.04 0.01 -0.04 2.34 2.34 1nmlA1 GLU 160 HG3 0.11 0.15 -0.03 -0.04 2.34 2.54 1nmlA1 ALA 161 H -0.07 0.46 -0.37 -0.55 8.40 7.87 1nmlA1 ALA 161 HA -0.14 -0.05 0.37 -0.75 4.34 3.77 1nmlA1 ALA 161 HB3 -0.07 0.03 0.10 -0.04 1.41 1.43 1nmlA1 THR 162 H -0.19 0.43 -0.40 -0.55 8.28 7.57 1nmlA1 THR 162 HA -0.08 0.07 0.60 -0.75 4.39 4.23 1nmlA1 THR 162 HB -0.08 -0.08 0.16 -0.04 4.32 4.28 1nmlA1 THR 162 HG23 -0.03 0.04 0.06 -0.04 1.22 1.25 1nmlA1 LEU 163 H -0.22 0.45 -0.35 -0.55 8.37 7.70 1nmlA1 LEU 163 HA -0.11 0.11 0.62 -0.75 4.35 4.22 1nmlA1 LEU 163 HB2 -0.10 0.17 0.20 -0.04 1.64 1.87 1nmlA1 LEU 163 HB3 0.14 -0.11 0.05 -0.04 1.64 1.68 1nmlA1 LEU 163 HG -0.68 0.18 0.00 -0.04 1.64 1.10 1nmlA1 LEU 163 HD13 -0.47 -0.03 -0.03 -0.04 0.93 0.35 1nmlA1 LEU 163 HD23 -0.31 -0.01 -0.09 -0.04 0.89 0.44 1nmlA1 ILE 164 H -0.05 0.57 0.01 -0.55 8.25 8.23 1nmlA1 ILE 164 HA 0.09 -0.01 0.91 -0.75 4.18 4.42 1nmlA1 ILE 164 HB 0.24 -0.07 -0.01 -0.04 1.89 2.01 1nmlA1 ILE 164 HG12 -0.01 0.11 0.00 -0.04 1.49 1.55 1nmlA1 ILE 164 HG13 0.00 -0.02 -0.17 -0.04 1.21 0.99 1nmlA1 ILE 164 HG23 0.07 -0.00 -0.19 -0.04 0.93 0.77 1nmlA1 ILE 164 HD13 0.09 0.06 -0.21 -0.04 0.88 0.78 1nmlA1 THR 165 H 0.01 0.10 0.01 -0.55 8.28 7.85 1nmlA1 THR 165 HA -0.12 0.50 1.02 -0.75 4.39 5.04 1nmlA1 THR 165 HB -0.17 -0.09 -0.37 -0.04 4.32 3.64 1nmlA1 THR 165 HG23 -0.42 0.02 -0.34 -0.04 1.22 0.43 1nmlA1 PRO 166 HA -0.06 0.04 0.56 -0.51 4.44 4.48 1nmlA1 PRO 166 HB2 -0.06 -0.06 0.04 -0.04 2.28 2.17 1nmlA1 PRO 166 HB3 -0.05 0.22 -0.07 -0.04 2.02 2.07 1nmlA1 PRO 166 HG2 -0.06 -0.04 -0.02 -0.04 2.03 1.87 1nmlA1 PRO 166 HG3 -0.07 0.08 0.01 -0.04 2.03 2.01 1nmlA1 PRO 166 HD2 -0.08 0.29 0.19 -0.04 3.68 4.04 1nmlA1 PRO 166 HD3 -0.05 0.16 -0.19 -0.04 3.65 3.54 1nmlA1 GLU 167 H -0.05 0.16 0.16 -0.55 8.60 8.32 1nmlA1 GLU 167 HA -0.04 0.00 0.32 -0.75 4.29 3.82 1nmlA1 GLU 167 HB2 -0.04 0.18 -0.07 -0.04 2.09 2.11 1nmlA1 GLU 167 HB3 -0.03 -0.03 0.16 -0.04 1.99 2.06 1nmlA1 GLU 167 HG2 -0.05 -0.03 -0.23 -0.04 2.34 1.98 1nmlA1 GLU 167 HG3 -0.04 0.01 -0.07 -0.04 2.34 2.20 1nmlA1 ALA 168 H -0.03 0.04 -0.12 -0.55 8.40 7.75 1nmlA1 ALA 168 HA -0.03 0.36 0.50 -0.75 4.34 4.43 1nmlA1 ALA 168 HB3 -0.01 -0.00 -0.23 -0.04 1.41 1.12 1nmlA1 PRO 169 HA 0.03 0.02 0.44 -0.51 4.44 4.42 1nmlA1 PRO 169 HB2 0.02 -0.01 0.17 -0.04 2.28 2.43 1nmlA1 PRO 169 HB3 0.02 0.14 0.17 -0.04 2.02 2.31 1nmlA1 PRO 169 HG2 -0.01 0.02 0.17 -0.04 2.03 2.16 1nmlA1 PRO 169 HG3 -0.00 0.02 0.16 -0.04 2.03 2.17 1nmlA1 PRO 169 HD2 -0.02 0.19 0.23 -0.04 3.68 4.04 1nmlA1 PRO 169 HD3 -0.02 0.25 0.30 -0.04 3.65 4.14 1nmlA1 PHE 170 H 0.13 0.62 -0.09 -0.55 8.34 8.45 1nmlA1 PHE 170 HA 0.05 -0.01 0.31 -0.75 4.62 4.22 1nmlA1 PHE 170 HB2 -0.13 0.03 -0.09 -0.04 3.15 2.92 1nmlA1 PHE 170 HB3 -0.11 0.04 -0.06 -0.04 3.06 2.88 1nmlA1 PHE 170 HD2 -0.03 -0.00 -0.12 -0.04 7.28 7.09 1nmlA1 PHE 170 HE2 -0.07 0.02 -0.12 -0.04 7.38 7.16 1nmlA1 PHE 170 HZ -0.13 0.03 -0.11 -0.04 7.32 7.07 1nmlA1 ASP 171 H 0.02 0.22 -0.34 -0.55 8.40 7.76 1nmlA1 ASP 171 HA -0.24 0.08 0.41 -0.75 4.63 4.13 1nmlA1 ASP 171 HB2 -0.04 0.11 0.11 -0.04 2.71 2.85 1nmlA1 ASP 171 HB3 -0.08 0.02 0.02 -0.04 2.70 2.62 1nmlA1 LYS 172 H -0.01 0.50 -0.24 -0.55 8.42 8.12 1nmlA1 LYS 172 HA -0.04 0.03 0.38 -0.75 4.32 3.94 1nmlA1 LYS 172 HB2 0.03 0.18 0.15 -0.04 1.87 2.18 1nmlA1 LYS 172 HB3 0.00 -0.10 0.02 -0.04 1.79 1.67 1nmlA1 LYS 172 HG2 -0.02 -0.05 -0.01 -0.04 1.46 1.34 1nmlA1 LYS 172 HG3 -0.01 0.12 -0.11 -0.04 1.46 1.41 1nmlA1 LYS 172 HD2 0.01 0.00 -0.03 -0.04 1.69 1.63 1nmlA1 LYS 172 HD3 -0.00 -0.08 -0.01 -0.04 1.68 1.55 1nmlA1 LYS 172 HE2 -0.01 0.33 -0.04 -0.04 2.99 3.23 1nmlA1 LYS 172 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 1nmlA1 TYR 173 H 0.10 0.51 -0.25 -0.55 8.29 8.10 1nmlA1 TYR 173 HA -0.03 0.09 0.23 -0.75 4.56 4.10 1nmlA1 TYR 173 HB2 0.03 -0.04 -0.01 -0.04 3.06 3.00 1nmlA1 TYR 173 HB3 -0.08 0.20 0.12 -0.04 2.98 3.19 1nmlA1 TYR 173 HD2 -0.02 0.07 -0.13 -0.04 7.15 7.03 1nmlA1 TYR 173 HE2 0.07 0.02 -0.10 -0.04 6.85 6.79 1nmlA1 LEU 174 H -0.21 0.63 -0.12 -0.55 8.37 8.13 1nmlA1 LEU 174 HA -0.27 -0.01 0.26 -0.75 4.35 3.58 1nmlA1 LEU 174 HB2 -0.25 0.09 0.08 -0.04 1.64 1.52 1nmlA1 LEU 174 HB3 -0.17 0.01 -0.07 -0.04 1.64 1.37 1nmlA1 LEU 174 HG -1.09 0.13 -0.08 -0.04 1.64 0.56 1nmlA1 LEU 174 HD13 -0.25 -0.01 -0.34 -0.04 0.93 0.29 1nmlA1 LEU 174 HD23 -0.07 -0.01 -0.24 -0.04 0.89 0.53 1nmlA1 ARG 175 H -0.13 0.41 -0.48 -0.55 8.46 7.71 1nmlA1 ARG 175 HA -0.09 0.09 0.51 -0.75 4.34 4.10 1nmlA1 ARG 175 HB2 -0.07 0.03 0.12 -0.04 1.90 1.93 1nmlA1 ARG 175 HB3 -0.06 -0.09 0.15 -0.04 1.80 1.76 1nmlA1 ARG 175 HG2 -0.07 -0.00 -0.03 -0.04 1.67 1.53 1nmlA1 ARG 175 HG3 -0.08 0.18 0.01 -0.04 1.67 1.74 1nmlA1 ARG 175 HD2 -0.05 -0.05 -0.03 -0.04 3.22 3.05 1nmlA1 ARG 175 HD3 -0.04 -0.04 0.02 -0.04 3.22 3.12 1nmlA1 GLY 176 H -0.20 0.65 -0.52 -0.55 8.43 7.82 1nmlA1 GLY 176 HA2 -0.15 -0.01 0.27 -0.51 4.01 3.61 1nmlA1 GLY 176 HA3 -0.09 0.17 0.95 -0.51 4.01 4.53 1nmlA1 ASP 177 H -0.07 0.63 0.00 -0.55 8.40 8.42 1nmlA1 ASP 177 HA -0.01 0.05 0.54 -0.75 4.63 4.45 1nmlA1 ASP 177 HB2 -0.01 0.08 0.02 -0.04 2.71 2.76 1nmlA1 ASP 177 HB3 0.02 -0.01 -0.11 -0.04 2.70 2.56 1nmlA1 THR 178 H -0.01 0.45 0.26 -0.55 8.28 8.43 1nmlA1 THR 178 HA 0.13 0.07 0.26 -0.75 4.39 4.10 1nmlA1 THR 178 HB -0.01 0.13 0.15 -0.04 4.32 4.55 1nmlA1 THR 178 HG23 0.03 -0.01 -0.04 -0.04 1.22 1.16 1nmlA1 SER 179 H 0.06 0.04 -0.45 -0.55 8.46 7.57 1nmlA1 SER 179 HA 0.06 0.19 0.64 -0.75 4.49 4.63 1nmlA1 SER 179 HB2 0.03 0.01 0.05 -0.04 3.95 3.99 1nmlA1 SER 179 HB3 0.03 -0.02 0.01 -0.04 3.93 3.91 1nmlA1 ALA 180 H 0.12 0.63 -0.25 -0.55 8.40 8.35 1nmlA1 ALA 180 HA 0.05 0.00 0.33 -0.75 4.34 3.97 1nmlA1 ALA 180 HB3 0.12 -0.00 0.05 -0.04 1.41 1.54 1nmlA1 LEU 181 H 0.08 0.23 -0.40 -0.55 8.37 7.73 1nmlA1 LEU 181 HA -0.01 0.16 0.90 -0.75 4.35 4.65 1nmlA1 LEU 181 HB2 -0.21 0.01 -0.06 -0.04 1.64 1.34 1nmlA1 LEU 181 HB3 -0.10 -0.08 -0.09 -0.04 1.64 1.33 1nmlA1 LEU 181 HG -0.17 0.00 -0.22 -0.04 1.64 1.21 1nmlA1 LEU 181 HD13 -0.25 -0.00 -0.17 -0.04 0.93 0.47 1nmlA1 LEU 181 HD23 0.06 0.04 -0.25 -0.04 0.89 0.70 1nmlA1 ASN 182 H -0.01 0.09 0.11 -0.55 8.53 8.18 1nmlA1 ASN 182 HA 0.00 0.26 0.65 -0.75 4.76 4.91 1nmlA1 ASN 182 HB2 -0.00 -0.09 0.18 -0.04 2.88 2.93 1nmlA1 ASN 182 HB3 0.00 0.16 0.09 -0.04 2.79 3.00 1nmlA1 ASN 182 HD21 -0.01 0.05 0.02 -0.04 7.03 7.05 1nmlA1 ASN 182 HD22 -0.00 0.10 0.04 -0.04 7.74 7.84 1nmlA1 GLU 183 H -0.00 0.21 0.16 -0.55 8.60 8.42 1nmlA1 GLU 183 HA -0.01 0.13 0.34 -0.75 4.29 3.99 1nmlA1 GLU 183 HB2 0.00 0.05 0.17 -0.04 2.09 2.27 1nmlA1 GLU 183 HB3 -0.00 0.00 0.04 -0.04 1.99 2.00 1nmlA1 GLU 183 HG2 0.00 0.04 0.02 -0.04 2.34 2.36 1nmlA1 GLU 183 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1nmlA1 SER 184 H -0.01 0.11 -0.14 -0.55 8.46 7.87 1nmlA1 SER 184 HA -0.01 0.08 0.41 -0.75 4.49 4.23 1nmlA1 SER 184 HB2 -0.00 0.02 0.08 -0.04 3.95 4.01 1nmlA1 SER 184 HB3 -0.01 -0.01 0.05 -0.04 3.93 3.92 1nmlA1 GLU 185 H -0.02 0.16 -0.32 -0.55 8.60 7.87 1nmlA1 GLU 185 HA 0.02 0.11 0.42 -0.75 4.29 4.09 1nmlA1 GLU 185 HB2 -0.02 0.04 0.05 -0.04 2.09 2.11 1nmlA1 GLU 185 HB3 0.02 0.09 -0.02 -0.04 1.99 2.04 1nmlA1 GLU 185 HG2 -0.01 0.17 -0.18 -0.04 2.34 2.27 1nmlA1 GLU 185 HG3 -0.01 -0.17 -0.05 -0.04 2.34 2.07 1nmlA1 LYS 186 H -0.05 0.44 -0.19 -0.55 8.42 8.06 1nmlA1 LYS 186 HA -0.17 0.08 0.43 -0.75 4.32 3.91 1nmlA1 LYS 186 HB2 -0.04 0.06 0.06 -0.04 1.87 1.91 1nmlA1 LYS 186 HB3 -0.05 -0.06 -0.02 -0.04 1.79 1.62 1nmlA1 LYS 186 HG2 -0.26 -0.02 -0.08 -0.04 1.46 1.06 1nmlA1 LYS 186 HG3 -0.10 0.15 -0.25 -0.04 1.46 1.23 1nmlA1 LYS 186 HD2 0.01 -0.09 -0.12 -0.04 1.69 1.44 1nmlA1 LYS 186 HD3 0.04 -0.08 -0.05 -0.04 1.68 1.55 1nmlA1 LYS 186 HE2 0.05 -0.06 0.00 -0.04 2.99 2.94 1nmlA1 LYS 186 HE3 0.01 0.40 -0.05 -0.04 2.99 3.32 1nmlA1 GLU 187 H -0.04 0.43 -0.27 -0.55 8.60 8.18 1nmlA1 GLU 187 HA -0.03 0.03 0.45 -0.75 4.29 3.98 1nmlA1 GLU 187 HB2 -0.01 -0.00 0.08 -0.04 2.09 2.11 1nmlA1 GLU 187 HB3 -0.02 0.17 0.17 -0.04 1.99 2.27 1nmlA1 GLU 187 HG2 -0.01 -0.02 -0.03 -0.04 2.34 2.24 1nmlA1 GLU 187 HG3 -0.01 -0.01 -0.29 -0.04 2.34 1.99 1nmlA1 GLY 188 H -0.03 0.32 -0.30 -0.55 8.43 7.87 1nmlA1 GLY 188 HA2 -0.00 -0.06 0.12 -0.51 4.01 3.55 1nmlA1 GLY 188 HA3 0.03 0.28 0.15 -0.51 4.01 3.96 1nmlA1 LEU 189 H -0.28 0.40 -0.28 -0.55 8.37 7.66 1nmlA1 LEU 189 HA -1.44 0.06 0.38 -0.75 4.35 2.60 1nmlA1 LEU 189 HB2 -0.86 0.04 0.06 -0.04 1.64 0.84 1nmlA1 LEU 189 HB3 -0.32 0.07 0.15 -0.04 1.64 1.49 1nmlA1 LEU 189 HG -0.11 -0.02 -0.32 -0.04 1.64 1.16 1nmlA1 LEU 189 HD13 -0.33 -0.00 -0.03 -0.04 0.93 0.53 1nmlA1 LEU 189 HD23 0.05 -0.00 -0.09 -0.04 0.89 0.80 1nmlA1 ALA 190 H -0.13 0.51 -0.18 -0.55 8.40 8.06 1nmlA1 ALA 190 HA -0.02 0.04 0.42 -0.75 4.34 4.03 1nmlA1 ALA 190 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 1nmlA1 LEU 191 H -0.04 0.53 -0.24 -0.55 8.37 8.07 1nmlA1 LEU 191 HA -0.01 0.01 0.42 -0.75 4.35 4.01 1nmlA1 LEU 191 HB2 0.01 0.13 0.13 -0.04 1.64 1.87 1nmlA1 LEU 191 HB3 0.01 -0.01 -0.03 -0.04 1.64 1.57 1nmlA1 LEU 191 HG -0.01 0.07 0.03 -0.04 1.64 1.69 1nmlA1 LEU 191 HD13 0.00 -0.04 -0.04 -0.04 0.93 0.81 1nmlA1 LEU 191 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1nmlA1 PHE 192 H 0.05 0.56 -0.16 -0.55 8.34 8.24 1nmlA1 PHE 192 HA -0.01 0.01 0.37 -0.75 4.62 4.24 1nmlA1 PHE 192 HB2 -0.12 0.08 0.13 -0.04 3.15 3.20 1nmlA1 PHE 192 HB3 -0.20 0.11 0.10 -0.04 3.06 3.04 1nmlA1 PHE 192 HD2 0.18 -0.01 -0.10 -0.04 7.28 7.31 1nmlA1 PHE 192 HE2 0.14 0.13 -0.05 -0.04 7.38 7.55 1nmlA1 PHE 192 HZ -0.02 0.09 -0.05 -0.04 7.32 7.29 1nmlA1 MET 193 H 0.09 0.42 -0.30 -0.55 8.47 8.14 1nmlA1 MET 193 HA 0.06 0.02 0.56 -0.75 4.52 4.40 1nmlA1 MET 193 HB2 0.06 0.07 0.11 -0.04 2.15 2.35 1nmlA1 MET 193 HB3 0.05 -0.03 0.00 -0.04 2.03 2.01 1nmlA1 MET 193 HG2 0.28 -0.01 -0.04 -0.04 2.63 2.83 1nmlA1 MET 193 HG3 0.24 0.16 0.03 -0.04 2.56 2.95 1nmlA1 MET 193 HE3 0.09 0.03 -0.10 -0.04 2.10 2.08 1nmlA1 ASP 194 H 0.00 0.52 0.00 -0.55 8.40 8.37 1nmlA1 ASP 194 HA -0.02 0.08 0.56 -0.75 4.63 4.50 1nmlA1 ASP 194 HB2 -0.01 -0.02 0.10 -0.04 2.71 2.74 1nmlA1 ASP 194 HB3 -0.01 -0.06 0.04 -0.04 2.70 2.63 1nmlA1 ARG 195 H -0.05 0.63 -0.12 -0.55 8.46 8.36 1nmlA1 ARG 195 HA -0.05 0.15 0.76 -0.75 4.34 4.45 1nmlA1 ARG 195 HB2 -0.07 0.04 0.07 -0.04 1.90 1.89 1nmlA1 ARG 195 HB3 -0.06 0.03 0.11 -0.04 1.80 1.84 1nmlA1 ARG 195 HG2 -0.02 -0.07 -0.01 -0.04 1.67 1.53 1nmlA1 ARG 195 HG3 -0.02 -0.11 -0.03 -0.04 1.67 1.46 1nmlA1 ARG 195 HD2 -0.02 0.26 -0.04 -0.04 3.22 3.38 1nmlA1 ARG 195 HD3 -0.03 0.07 -0.06 -0.04 3.22 3.15 1nmlA1 GLY 196 H -0.08 0.20 -0.57 -0.55 8.43 7.43 1nmlA1 GLY 196 HA2 -0.09 0.01 0.27 -0.51 4.01 3.69 1nmlA1 GLY 196 HA3 -0.09 0.20 0.42 -0.51 4.01 4.04 1nmlA1 CYS 197 H -0.30 0.36 -0.08 -0.55 8.50 7.93 1nmlA1 CYS 197 HA -0.22 0.09 0.43 -0.75 4.58 4.12 1nmlA1 CYS 197 HB2 -1.73 0.09 0.10 -0.04 2.97 1.39 1nmlA1 CYS 197 HB3 -0.86 -0.03 0.07 -0.04 2.97 2.10 1nmlA1 THR 198 H -0.20 0.16 -0.22 -0.55 8.28 7.47 1nmlA1 THR 198 HA 0.11 0.31 0.23 -0.75 4.39 4.29 1nmlA1 THR 198 HB -0.05 0.01 0.01 -0.04 4.32 4.25 1nmlA1 THR 198 HG23 0.19 0.03 -0.04 -0.04 1.22 1.36 1nmlA1 ALA 199 H -0.10 0.48 -0.66 -0.55 8.40 7.57 1nmlA1 ALA 199 HA -0.03 0.02 0.37 -0.75 4.34 3.94 1nmlA1 ALA 199 HB3 -0.09 -0.00 0.07 -0.04 1.41 1.36 1nmlA1 CYS 200 H -0.13 0.32 -0.21 -0.55 8.50 7.93 1nmlA1 CYS 200 HA -0.07 0.20 0.95 -0.75 4.58 4.90 1nmlA1 CYS 200 HB2 -0.54 0.07 0.00 -0.04 2.97 2.45 1nmlA1 CYS 200 HB3 -0.65 -0.09 0.03 -0.04 2.97 2.22 1nmlA1 HIS 201 H 0.06 0.46 0.05 -0.55 8.41 8.42 1nmlA1 HIS 201 HA 0.14 0.10 0.59 -0.75 4.63 4.71 1nmlA1 HIS 201 HB2 0.29 -0.06 0.03 -0.04 3.26 3.49 1nmlA1 HIS 201 HB3 0.32 0.17 -0.13 -0.04 3.20 3.52 1nmlA1 HIS 201 HD2 -0.07 0.04 0.05 -0.04 6.97 6.93 1nmlA1 HIS 201 HE1 0.02 -0.14 0.01 -0.04 7.75 7.59 1nmlA1 SER 202 H 0.20 0.19 -0.02 -0.55 8.46 8.28 1nmlA1 SER 202 HA 0.48 0.15 0.65 -0.75 4.49 5.02 1nmlA1 SER 202 HB2 -0.08 0.13 0.23 -0.04 3.95 4.18 1nmlA1 SER 202 HB3 0.06 0.11 -0.19 -0.04 3.93 3.86 1nmlA1 GLY 203 H 0.08 0.79 0.36 -0.55 8.43 9.11 1nmlA1 GLY 203 HA2 0.10 0.14 0.36 -0.51 4.01 4.10 1nmlA1 GLY 203 HA3 0.11 0.05 0.57 -0.51 4.01 4.23 1nmlA1 VAL 204 H 0.07 0.17 0.17 -0.55 8.24 8.11 1nmlA1 VAL 204 HA 0.04 0.17 0.39 -0.75 4.13 3.98 1nmlA1 VAL 204 HB -0.06 -0.02 0.08 -0.04 2.12 2.08 1nmlA1 VAL 204 HG13 0.03 0.01 0.03 -0.04 0.97 1.00 1nmlA1 VAL 204 HG23 -0.46 0.02 -0.17 -0.04 0.95 0.31 1nmlA1 ASN 205 H 0.10 0.14 -0.15 -0.55 8.53 8.08 1nmlA1 ASN 205 HA 0.04 0.22 0.95 -0.75 4.76 5.22 1nmlA1 ASN 205 HB2 0.11 0.13 -0.01 -0.04 2.88 3.07 1nmlA1 ASN 205 HB3 0.10 -0.09 0.04 -0.04 2.79 2.79 1nmlA1 ASN 205 HD21 0.30 0.29 0.03 -0.04 7.03 7.61 1nmlA1 ASN 205 HD22 0.18 -0.01 -0.11 -0.04 7.74 7.76 1nmlA1 LEU 206 H 0.20 0.32 -0.49 -0.55 8.37 7.86 1nmlA1 LEU 206 HA 0.36 0.02 -0.10 -0.75 4.35 3.87 1nmlA1 LEU 206 HB2 -0.03 -0.04 -0.15 -0.04 1.64 1.38 1nmlA1 LEU 206 HB3 0.10 0.01 0.04 -0.04 1.64 1.75 1nmlA1 LEU 206 HG 0.12 0.08 -0.15 -0.04 1.64 1.64 1nmlA1 LEU 206 HD13 -0.08 -0.02 -0.30 -0.04 0.93 0.49 1nmlA1 LEU 206 HD23 -0.72 -0.02 -0.13 -0.04 0.89 -0.01 1nmlA1 GLY 207 H 0.19 0.39 0.06 -0.55 8.43 8.52 1nmlA1 GLY 207 HA2 0.13 0.12 0.40 -0.51 4.01 4.16 1nmlA1 GLY 207 HA3 0.27 0.47 0.56 -0.51 4.01 4.79 1nmlA1 GLY 208 H 0.09 0.94 0.13 -0.55 8.43 9.04 1nmlA1 GLY 208 HA2 0.06 0.07 0.28 -0.51 4.01 3.91 1nmlA1 GLY 208 HA3 0.09 0.11 0.49 -0.51 4.01 4.18 1nmlA1 GLN 209 H 0.04 0.10 -0.14 -0.55 8.47 7.92 1nmlA1 GLN 209 HA -0.03 0.05 1.08 -0.75 4.36 4.71 1nmlA1 GLN 209 HB2 0.03 0.04 -0.01 -0.04 2.15 2.17 1nmlA1 GLN 209 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1nmlA1 GLN 209 HG2 0.07 0.10 -0.17 -0.04 2.40 2.36 1nmlA1 GLN 209 HG3 0.06 -0.01 -0.03 -0.04 2.39 2.38 1nmlA1 GLN 209 HE21 0.12 0.42 0.12 -0.04 6.97 7.59 1nmlA1 GLN 209 HE22 0.10 -0.06 0.03 -0.04 7.69 7.72 1nmlA1 ASN 210 H -0.06 0.14 0.14 -0.55 8.53 8.20 1nmlA1 ASN 210 HA -0.33 0.17 0.76 -0.75 4.76 4.61 1nmlA1 ASN 210 HB2 0.01 0.00 -0.00 -0.04 2.88 2.84 1nmlA1 ASN 210 HB3 -0.46 0.08 0.07 -0.04 2.79 2.44 1nmlA1 ASN 210 HD21 0.01 0.01 -0.11 -0.04 7.03 6.90 1nmlA1 ASN 210 HD22 0.06 -0.02 -0.16 -0.04 7.74 7.59 1nmlA1 TYR 211 H -0.24 0.18 0.17 -0.55 8.29 7.85 1nmlA1 TYR 211 HA 0.00 0.25 0.86 -0.75 4.56 4.91 1nmlA1 TYR 211 HB2 -0.21 -0.02 -0.00 -0.04 3.06 2.78 1nmlA1 TYR 211 HB3 -0.11 -0.02 -0.15 -0.04 2.98 2.65 1nmlA1 TYR 211 HD2 -0.09 -0.02 -0.18 -0.04 7.15 6.81 1nmlA1 TYR 211 HE2 -0.06 0.19 -0.10 -0.04 6.85 6.84 1nmlA1 TYR 212 H 0.32 0.83 0.43 -0.55 8.29 9.31 1nmlA1 TYR 212 HA 0.14 0.20 0.84 -0.75 4.56 4.99 1nmlA1 TYR 212 HB2 0.29 0.02 0.06 -0.04 3.06 3.39 1nmlA1 TYR 212 HB3 0.47 -0.01 0.04 -0.04 2.98 3.44 1nmlA1 TYR 212 HD2 0.14 -0.01 -0.08 -0.04 7.15 7.16 1nmlA1 TYR 212 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.76 1nmlA1 PRO 213 HA 0.03 0.31 0.72 -0.51 4.44 4.99 1nmlA1 PRO 213 HB2 -0.21 -0.12 0.31 -0.04 2.28 2.22 1nmlA1 PRO 213 HB3 -0.09 0.11 0.12 -0.04 2.02 2.13 1nmlA1 PRO 213 HG2 -0.71 0.00 0.01 -0.04 2.03 1.29 1nmlA1 PRO 213 HG3 -0.14 0.05 0.09 -0.04 2.03 1.98 1nmlA1 PRO 213 HD2 0.25 0.13 0.19 -0.04 3.68 4.21 1nmlA1 PRO 213 HD3 0.03 0.17 0.14 -0.04 3.65 3.94 1nmlA1 PHE 214 H 0.42 0.38 -0.67 -0.55 8.34 7.92 1nmlA1 PHE 214 HA 0.16 0.24 0.71 -0.75 4.62 4.98 1nmlA1 PHE 214 HB2 0.13 0.01 -0.06 -0.04 3.15 3.19 1nmlA1 PHE 214 HB3 0.08 0.01 -0.21 -0.04 3.06 2.90 1nmlA1 PHE 214 HD2 0.12 -0.04 -0.25 -0.04 7.28 7.07 1nmlA1 PHE 214 HE2 0.09 -0.02 -0.06 -0.04 7.38 7.35 1nmlA1 PHE 214 HZ 0.06 0.02 -0.06 -0.04 7.32 7.29 1nmlA1 GLY 215 H 0.16 0.58 0.20 -0.55 8.43 8.82 1nmlA1 GLY 215 HA2 -0.29 0.13 0.76 -0.51 4.01 4.09 1nmlA1 GLY 215 HA3 -0.88 0.04 0.24 -0.51 4.01 2.91 1nmlA1 LEU 216 H -0.15 0.05 0.17 -0.55 8.37 7.89 1nmlA1 LEU 216 HA -0.21 0.21 0.56 -0.75 4.35 4.16 1nmlA1 LEU 216 HB2 -0.92 -0.01 0.09 -0.04 1.64 0.76 1nmlA1 LEU 216 HB3 -0.26 -0.09 0.12 -0.04 1.64 1.37 1nmlA1 LEU 216 HG -0.16 0.08 -0.24 -0.04 1.64 1.29 1nmlA1 LEU 216 HD13 -0.83 0.02 -0.11 -0.04 0.93 -0.02 1nmlA1 LEU 216 HD23 -0.59 -0.01 -0.12 -0.04 0.89 0.12 1nmlA1 VAL 217 H -0.01 0.73 0.47 -0.55 8.24 8.88 1nmlA1 VAL 217 HA 0.07 0.16 0.85 -0.75 4.13 4.46 1nmlA1 VAL 217 HB 0.04 0.00 -0.08 -0.04 2.12 2.04 1nmlA1 VAL 217 HG13 0.06 0.03 -0.19 -0.04 0.97 0.82 1nmlA1 VAL 217 HG23 0.03 0.02 -0.11 -0.04 0.95 0.85 1nmlA1 ALA 218 H 0.07 0.18 0.09 -0.55 8.40 8.19 1nmlA1 ALA 218 HA -0.10 0.18 0.82 -0.75 4.34 4.48 1nmlA1 ALA 218 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 1nmlA1 LYS 219 H -0.12 0.32 0.11 -0.55 8.42 8.19 1nmlA1 LYS 219 HA -0.03 0.02 0.08 -0.75 4.32 3.63 1nmlA1 LYS 219 HB2 -0.09 0.11 0.02 -0.04 1.87 1.86 1nmlA1 LYS 219 HB3 -0.04 -0.04 0.01 -0.04 1.79 1.67 1nmlA1 LYS 219 HG2 -0.01 -0.06 -0.16 -0.04 1.46 1.18 1nmlA1 LYS 219 HG3 -0.03 0.02 -0.26 -0.04 1.46 1.15 1nmlA1 LYS 219 HD2 -0.02 -0.07 -0.10 -0.04 1.69 1.47 1nmlA1 LYS 219 HD3 -0.00 -0.00 -0.19 -0.04 1.68 1.44 1nmlA1 LYS 219 HE2 -0.04 0.00 -0.49 -0.04 2.99 2.42 1nmlA1 LYS 219 HE3 -0.05 0.08 -0.18 -0.04 2.99 2.79 1nmlA1 LYS 230 HA 0.08 0.06 0.21 -0.75 4.32 3.92 1nmlA1 LYS 230 HB2 0.06 -0.22 0.19 -0.04 1.87 1.86 1nmlA1 LYS 230 HB3 0.04 0.08 0.06 -0.04 1.79 1.93 1nmlA1 LYS 230 HG2 0.05 0.04 0.04 -0.04 1.46 1.55 1nmlA1 LYS 230 HG3 0.07 -0.06 0.03 -0.04 1.46 1.46 1nmlA1 LYS 230 HD2 0.04 -0.01 0.02 -0.04 1.69 1.70 1nmlA1 LYS 230 HD3 0.03 0.04 0.01 -0.04 1.68 1.72 1nmlA1 LYS 230 HE2 0.04 0.04 -0.03 -0.04 2.99 2.99 1nmlA1 LYS 230 HE3 0.04 -0.04 -0.06 -0.04 2.99 2.89 1nmlA1 GLY 231 H 0.04 0.08 0.08 -0.55 8.43 8.09 1nmlA1 GLY 231 HA2 0.01 0.05 0.24 -0.51 4.01 3.80 1nmlA1 GLY 231 HA3 0.01 -0.02 0.28 -0.51 4.01 3.76 1nmlA1 ARG 232 H 0.02 0.09 -0.30 -0.55 8.46 7.72 1nmlA1 ARG 232 HA -0.18 0.21 0.89 -0.75 4.34 4.51 1nmlA1 ARG 232 HB2 -0.14 -0.06 0.06 -0.04 1.90 1.73 1nmlA1 ARG 232 HB3 -0.31 -0.00 0.30 -0.04 1.80 1.74 1nmlA1 ARG 232 HG2 -0.77 -0.00 0.13 -0.04 1.67 0.99 1nmlA1 ARG 232 HG3 -0.27 0.02 0.14 -0.04 1.67 1.52 1nmlA1 ARG 232 HD2 -0.13 -0.04 0.02 -0.04 3.22 3.04 1nmlA1 ARG 232 HD3 -0.38 0.00 -0.02 -0.04 3.22 2.78 1nmlA1 PHE 233 H 0.10 0.44 0.90 -0.55 8.34 9.23 1nmlA1 PHE 233 HA -0.04 0.17 1.09 -0.75 4.62 5.09 1nmlA1 PHE 233 HB2 -0.07 0.00 -0.08 -0.04 3.15 2.96 1nmlA1 PHE 233 HB3 -0.15 -0.05 0.06 -0.04 3.06 2.88 1nmlA1 PHE 233 HD2 -0.04 0.01 -0.25 -0.04 7.28 6.96 1nmlA1 PHE 233 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.23 1nmlA1 PHE 233 HZ 0.04 0.08 -0.05 -0.04 7.32 7.36 1nmlA1 SER 234 H 0.09 0.42 0.37 -0.55 8.46 8.80 1nmlA1 SER 234 HA 0.02 0.10 0.49 -0.75 4.49 4.35 1nmlA1 SER 234 HB2 0.02 0.00 0.07 -0.04 3.95 4.01 1nmlA1 SER 234 HB3 0.02 0.18 -0.11 -0.04 3.93 3.98 1nmlA1 VAL 235 H 0.01 0.36 0.16 -0.55 8.24 8.21 1nmlA1 VAL 235 HA -0.01 0.24 0.79 -0.75 4.13 4.40 1nmlA1 VAL 235 HB 0.02 0.12 0.09 -0.04 2.12 2.31 1nmlA1 VAL 235 HG13 0.11 -0.02 -0.33 -0.04 0.97 0.69 1nmlA1 VAL 235 HG23 -0.04 -0.03 -0.29 -0.04 0.95 0.55 1nmlA1 THR 236 H 0.09 0.56 0.21 -0.55 8.28 8.60 1nmlA1 THR 236 HA 0.19 0.15 0.90 -0.75 4.39 4.87 1nmlA1 THR 236 HB 0.10 -0.02 0.07 -0.04 4.32 4.43 1nmlA1 THR 236 HG23 0.06 -0.02 -0.29 -0.04 1.22 0.93 1nmlA1 GLU 237 H 0.20 0.06 0.15 -0.55 8.60 8.46 1nmlA1 GLU 237 HA -0.25 0.38 0.72 -0.75 4.29 4.38 1nmlA1 GLU 237 HB2 0.07 -0.04 0.13 -0.04 2.09 2.21 1nmlA1 GLU 237 HB3 0.01 -0.08 0.10 -0.04 1.99 1.99 1nmlA1 GLU 237 HG2 -0.14 0.10 0.03 -0.04 2.34 2.29 1nmlA1 GLU 237 HG3 -0.60 0.15 0.17 -0.04 2.34 2.03 1nmlA1 THR 238 H -0.07 0.56 0.32 -0.55 8.28 8.53 1nmlA1 THR 238 HA 0.07 0.10 0.58 -0.75 4.39 4.39 1nmlA1 THR 238 HB 0.12 -0.10 0.07 -0.04 4.32 4.38 1nmlA1 THR 238 HG23 0.24 0.03 -0.12 -0.04 1.22 1.32 1nmlA1 ALA 239 H 0.05 0.15 0.15 -0.55 8.40 8.21 1nmlA1 ALA 239 HA 0.02 0.04 0.42 -0.75 4.34 4.08 1nmlA1 ALA 239 HB3 0.04 0.02 0.12 -0.04 1.41 1.55 1nmlA1 SER 240 H 0.01 0.16 0.22 -0.55 8.46 8.31 1nmlA1 SER 240 HA -0.00 0.04 0.34 -0.75 4.49 4.12 1nmlA1 SER 240 HB2 0.02 0.12 0.00 -0.04 3.95 4.05 1nmlA1 SER 240 HB3 -0.00 0.02 0.18 -0.04 3.93 4.09 1nmlA1 ASP 241 H -0.02 0.57 -0.39 -0.55 8.40 8.01 1nmlA1 ASP 241 HA -0.05 0.04 0.26 -0.75 4.63 4.13 1nmlA1 ASP 241 HB2 -0.04 0.13 -0.17 -0.04 2.71 2.59 1nmlA1 ASP 241 HB3 -0.06 -0.01 0.17 -0.04 2.70 2.76 1nmlA1 GLU 242 H 0.03 0.36 -0.54 -0.55 8.60 7.91 1nmlA1 GLU 242 HA -0.07 0.05 0.44 -0.75 4.29 3.96 1nmlA1 GLU 242 HB2 0.03 0.06 0.05 -0.04 2.09 2.18 1nmlA1 GLU 242 HB3 0.17 0.01 0.07 -0.04 1.99 2.19 1nmlA1 GLU 242 HG2 -0.29 -0.05 -0.21 -0.04 2.34 1.75 1nmlA1 GLU 242 HG3 -0.11 -0.05 0.04 -0.04 2.34 2.18 1nmlA1 TYR 243 H 0.16 0.06 -0.13 -0.55 8.29 7.84 1nmlA1 TYR 243 HA -0.10 0.19 0.91 -0.75 4.56 4.81 1nmlA1 TYR 243 HB2 -0.07 -0.09 0.01 -0.04 3.06 2.86 1nmlA1 TYR 243 HB3 -0.34 0.11 -0.10 -0.04 2.98 2.61 1nmlA1 TYR 243 HD2 -0.09 -0.01 -0.17 -0.04 7.15 6.84 1nmlA1 TYR 243 HE2 -0.04 0.02 -0.06 -0.04 6.85 6.73 1nmlA1 VAL 244 H -0.11 0.52 0.23 -0.55 8.24 8.33 1nmlA1 VAL 244 HA -0.09 0.20 0.90 -0.75 4.13 4.39 1nmlA1 VAL 244 HB 0.05 -0.02 -0.17 -0.04 2.12 1.94 1nmlA1 VAL 244 HG13 -0.06 -0.02 -0.39 -0.04 0.97 0.46 1nmlA1 VAL 244 HG23 -0.12 -0.01 -0.20 -0.04 0.95 0.57 1nmlA1 PHE 245 H 0.27 0.72 0.40 -0.55 8.34 9.19 1nmlA1 PHE 245 HA 0.23 0.37 0.96 -0.75 4.62 5.42 1nmlA1 PHE 245 HB2 0.17 0.09 0.12 -0.04 3.15 3.49 1nmlA1 PHE 245 HB3 0.09 0.01 0.21 -0.04 3.06 3.33 1nmlA1 PHE 245 HD2 -0.02 0.15 -0.05 -0.04 7.28 7.32 1nmlA1 PHE 245 HE2 -0.37 -0.01 -0.17 -0.04 7.38 6.78 1nmlA1 PHE 245 HZ -0.24 -0.01 -0.13 -0.04 7.32 6.90 1nmlA1 ARG 246 H 0.30 0.15 0.26 -0.55 8.46 8.61 1nmlA1 ARG 246 HA 0.07 0.17 0.73 -0.75 4.34 4.56 1nmlA1 ARG 246 HB2 0.17 0.15 -0.02 -0.04 1.90 2.16 1nmlA1 ARG 246 HB3 0.15 -0.12 0.06 -0.04 1.80 1.85 1nmlA1 ARG 246 HG2 -0.00 0.07 -0.19 -0.04 1.67 1.51 1nmlA1 ARG 246 HG3 -0.15 -0.02 -0.34 -0.04 1.67 1.12 1nmlA1 ARG 246 HD2 0.15 -0.12 -0.27 -0.04 3.22 2.94 1nmlA1 ARG 246 HD3 0.10 0.04 -0.30 -0.04 3.22 3.02 1nmlA1 ALA 247 H 0.17 0.54 0.32 -0.55 8.40 8.88 1nmlA1 ALA 247 HA 0.10 0.01 0.51 -0.75 4.34 4.20 1nmlA1 ALA 247 HB3 -0.08 -0.03 0.12 -0.04 1.41 1.38 1nmlA1 SER 248 H 0.18 0.05 0.18 -0.55 8.46 8.33 1nmlA1 SER 248 HA 0.13 0.09 0.27 -0.75 4.49 4.23 1nmlA1 SER 248 HB2 0.05 -0.03 -0.06 -0.04 3.95 3.88 1nmlA1 SER 248 HB3 0.05 0.14 -0.00 -0.04 3.93 4.07 1nmlA1 PRO 249 HA 0.14 0.07 -0.03 -0.51 4.44 4.11 1nmlA1 PRO 249 HB2 0.09 0.04 -0.05 -0.04 2.28 2.32 1nmlA1 PRO 249 HB3 0.11 0.02 -0.22 -0.04 2.02 1.89 1nmlA1 PRO 249 HG2 0.09 0.05 0.09 -0.04 2.03 2.22 1nmlA1 PRO 249 HG3 0.11 0.07 0.01 -0.04 2.03 2.18 1nmlA1 PRO 249 HD2 0.12 0.02 0.16 -0.04 3.68 3.94 1nmlA1 PRO 249 HD3 0.12 0.10 0.09 -0.04 3.65 3.91 1nmlA1 LEU 250 H 0.04 0.49 0.23 -0.55 8.37 8.59 1nmlA1 LEU 250 HA -0.09 0.13 0.64 -0.75 4.35 4.28 1nmlA1 LEU 250 HB2 -0.19 -0.01 0.06 -0.04 1.64 1.46 1nmlA1 LEU 250 HB3 -0.25 -0.17 0.09 -0.04 1.64 1.28 1nmlA1 LEU 250 HG -0.09 0.43 0.10 -0.04 1.64 2.04 1nmlA1 LEU 250 HD13 -0.32 -0.05 -0.01 -0.04 0.93 0.50 1nmlA1 LEU 250 HD23 -0.24 -0.03 -0.17 -0.04 0.89 0.41 1nmlA1 ARG 251 H -0.02 0.30 -0.21 -0.55 8.46 7.99 1nmlA1 ARG 251 HA -0.12 -0.07 0.40 -0.75 4.34 3.80 1nmlA1 ARG 251 HB2 -0.01 0.02 0.08 -0.04 1.90 1.95 1nmlA1 ARG 251 HB3 0.03 0.06 -0.01 -0.04 1.80 1.84 1nmlA1 ARG 251 HG2 -0.01 -0.00 -0.04 -0.04 1.67 1.58 1nmlA1 ARG 251 HG3 -0.05 -0.03 0.13 -0.04 1.67 1.69 1nmlA1 ARG 251 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 1nmlA1 ARG 251 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.13 1nmlA1 ASN 252 H -0.08 0.22 0.03 -0.55 8.53 8.15 1nmlA1 ASN 252 HA -0.03 -0.10 0.20 -0.75 4.76 4.07 1nmlA1 ASN 252 HB2 0.10 0.33 -0.13 -0.04 2.88 3.14 1nmlA1 ASN 252 HB3 0.11 -0.08 0.16 -0.04 2.79 2.94 1nmlA1 ASN 252 HD21 -0.04 -0.03 -0.09 -0.04 7.03 6.83 1nmlA1 ASN 252 HD22 0.11 0.14 -0.23 -0.04 7.74 7.72 1nmlA1 ILE 253 H -0.10 0.42 -0.25 -0.55 8.25 7.77 1nmlA1 ILE 253 HA 0.04 0.16 0.21 -0.75 4.18 3.83 1nmlA1 ILE 253 HB -0.16 0.25 0.06 -0.04 1.89 2.01 1nmlA1 ILE 253 HG12 -0.31 -0.10 -0.17 -0.04 1.49 0.87 1nmlA1 ILE 253 HG13 -0.16 0.07 -0.03 -0.04 1.21 1.05 1nmlA1 ILE 253 HG23 -0.20 -0.03 -0.08 -0.04 0.93 0.58 1nmlA1 ILE 253 HD13 -0.53 -0.02 -0.07 -0.04 0.88 0.21 1nmlA1 GLU 254 H -0.04 0.05 -0.42 -0.55 8.60 7.65 1nmlA1 GLU 254 HA 0.05 -0.01 0.33 -0.75 4.29 3.90 1nmlA1 GLU 254 HB2 -0.04 -0.02 0.08 -0.04 2.09 2.07 1nmlA1 GLU 254 HB3 -0.01 0.00 0.02 -0.04 1.99 1.96 1nmlA1 GLU 254 HG2 0.02 0.04 -0.09 -0.04 2.34 2.28 1nmlA1 GLU 254 HG3 0.00 -0.07 0.05 -0.04 2.34 2.29 1nmlA1 LEU 255 H 0.06 0.38 -0.33 -0.55 8.37 7.93 1nmlA1 LEU 255 HA 0.06 0.11 0.68 -0.75 4.35 4.45 1nmlA1 LEU 255 HB2 0.13 0.16 0.02 -0.04 1.64 1.91 1nmlA1 LEU 255 HB3 0.11 -0.07 0.10 -0.04 1.64 1.74 1nmlA1 LEU 255 HG 0.04 -0.11 0.01 -0.04 1.64 1.54 1nmlA1 LEU 255 HD13 0.07 0.01 -0.00 -0.04 0.93 0.97 1nmlA1 LEU 255 HD23 0.04 -0.00 -0.12 -0.04 0.89 0.77 1nmlA1 THR 256 H 0.11 0.29 -0.33 -0.55 8.28 7.79 1nmlA1 THR 256 HA -0.02 0.36 1.17 -0.75 4.39 5.15 1nmlA1 THR 256 HB 0.02 0.03 0.11 -0.04 4.32 4.43 1nmlA1 THR 256 HG23 0.08 0.05 -0.13 -0.04 1.22 1.18 1nmlA1 ALA 257 H -0.14 0.06 -0.25 -0.55 8.40 7.53 1nmlA1 ALA 257 HA -1.49 -0.04 0.33 -0.75 4.34 2.38 1nmlA1 ALA 257 HB3 -0.34 -0.04 0.08 -0.04 1.41 1.07 1nmlA1 PRO 258 HA -1.26 -0.04 0.43 -0.51 4.44 3.05 1nmlA1 PRO 258 HB2 -0.93 0.04 -0.06 -0.04 2.28 1.30 1nmlA1 PRO 258 HB3 -2.80 -0.11 0.02 -0.04 2.02 -0.91 1nmlA1 PRO 258 HG2 -0.51 -0.04 0.04 -0.04 2.03 1.48 1nmlA1 PRO 258 HG3 -0.67 0.15 0.13 -0.04 2.03 1.60 1nmlA1 PRO 258 HD2 -0.44 0.28 0.44 -0.04 3.68 3.92 1nmlA1 PRO 258 HD3 -0.93 0.00 0.18 -0.04 3.65 2.86 1nmlA1 TYR 259 H -0.46 0.68 0.25 -0.55 8.29 8.21 1nmlA1 TYR 259 HA -0.23 0.38 0.93 -0.75 4.56 4.88 1nmlA1 TYR 259 HB2 -0.16 -0.11 0.00 -0.04 3.06 2.75 1nmlA1 TYR 259 HB3 -0.62 -0.07 0.04 -0.04 2.98 2.29 1nmlA1 TYR 259 HD2 -0.15 0.02 -0.29 -0.04 7.15 6.69 1nmlA1 TYR 259 HE2 -0.07 -0.00 -0.38 -0.04 6.85 6.36 1nmlA1 PHE 260 H -0.22 0.20 0.12 -0.55 8.34 7.88 1nmlA1 PHE 260 HA 0.04 0.10 0.39 -0.75 4.62 4.39 1nmlA1 PHE 260 HB2 -0.17 0.09 0.22 -0.04 3.15 3.25 1nmlA1 PHE 260 HB3 -0.09 -0.11 0.22 -0.04 3.06 3.04 1nmlA1 PHE 260 HD2 -0.06 0.00 -0.16 -0.04 7.28 7.02 1nmlA1 PHE 260 HE2 -0.04 0.01 -0.09 -0.04 7.38 7.22 1nmlA1 PHE 260 HZ -0.05 0.21 -0.01 -0.04 7.32 7.42 1nmlA1 HIS 261 H 0.32 0.11 0.19 -0.55 8.41 8.49 1nmlA1 HIS 261 HA 0.23 0.16 0.33 -0.75 4.63 4.60 1nmlA1 HIS 261 HB2 0.20 0.08 0.12 -0.04 3.26 3.62 1nmlA1 HIS 261 HB3 0.10 0.03 0.20 -0.04 3.20 3.48 1nmlA1 HIS 261 HD2 0.22 0.07 -0.13 -0.04 6.97 7.10 1nmlA1 HIS 261 HE1 -0.25 0.26 0.11 -0.04 7.75 7.82 1nmlA1 SER 262 H -0.52 -0.08 -0.32 -0.55 8.46 7.00 1nmlA1 SER 262 HA -0.09 0.22 0.73 -0.75 4.49 4.59 1nmlA1 SER 262 HB2 -0.12 0.06 -0.01 -0.04 3.95 3.84 1nmlA1 SER 262 HB3 -0.43 0.02 0.01 -0.04 3.93 3.49 1nmlA1 GLY 263 H -0.08 0.22 -0.22 -0.55 8.43 7.81 1nmlA1 GLY 263 HA2 -0.21 0.13 -0.00 -0.51 4.01 3.42 1nmlA1 GLY 263 HA3 -0.19 0.13 0.33 -0.51 4.01 3.77 1nmlA1 ALA 264 H -0.16 -0.03 -0.19 -0.55 8.40 7.48 1nmlA1 ALA 264 HA -0.02 0.20 0.44 -0.75 4.34 4.21 1nmlA1 ALA 264 HB3 -0.07 -0.01 -0.05 -0.04 1.41 1.23 1nmlA1 VAL 265 H -0.18 0.27 -0.21 -0.55 8.24 7.57 1nmlA1 VAL 265 HA -0.09 0.16 1.00 -0.75 4.13 4.46 1nmlA1 VAL 265 HB 0.23 0.01 -0.01 -0.04 2.12 2.31 1nmlA1 VAL 265 HG13 0.15 -0.01 -0.18 -0.04 0.97 0.88 1nmlA1 VAL 265 HG23 -0.75 0.00 -0.24 -0.04 0.95 -0.07 1nmlA1 TRP 266 H 0.30 0.11 0.15 -0.55 7.97 7.99 1nmlA1 TRP 266 HA -0.15 0.21 0.83 -0.75 4.62 4.75 1nmlA1 TRP 266 HB2 0.01 -0.06 0.07 -0.04 3.23 3.21 1nmlA1 TRP 266 HB3 -0.03 0.01 0.03 -0.04 3.23 3.21 1nmlA1 TRP 266 HD1 -0.01 -0.01 -0.10 -0.04 7.22 7.07 1nmlA1 TRP 266 HE1 -0.03 0.05 -0.03 -0.04 10.20 10.16 1nmlA1 TRP 266 HE3 -0.10 -0.08 0.00 -0.04 7.59 7.38 1nmlA1 TRP 266 HZ2 -0.05 0.06 0.05 -0.04 7.44 7.47 1nmlA1 TRP 266 HZ3 -0.08 0.03 -0.10 -0.04 7.13 6.94 1nmlA1 TRP 266 HH2 -0.06 0.02 0.03 -0.04 7.19 7.14 1nmlA1 SER 267 H 0.24 0.02 0.06 -0.55 8.46 8.23 1nmlA1 SER 267 HA 0.20 0.19 0.71 -0.75 4.49 4.84 1nmlA1 SER 267 HB2 0.15 0.12 0.09 -0.04 3.95 4.26 1nmlA1 SER 267 HB3 0.16 0.03 0.16 -0.04 3.93 4.24 1nmlA1 LEU 268 H 0.17 0.25 0.18 -0.55 8.37 8.42 1nmlA1 LEU 268 HA -0.11 0.18 0.38 -0.75 4.35 4.05 1nmlA1 LEU 268 HB2 0.09 0.18 0.04 -0.04 1.64 1.90 1nmlA1 LEU 268 HB3 0.04 -0.06 0.09 -0.04 1.64 1.67 1nmlA1 LEU 268 HG -0.08 -0.08 -0.24 -0.04 1.64 1.20 1nmlA1 LEU 268 HD13 -0.33 0.02 -0.06 -0.04 0.93 0.52 1nmlA1 LEU 268 HD23 -0.07 0.02 -0.11 -0.04 0.89 0.69 1nmlA1 GLU 269 H 0.06 0.10 -0.06 -0.55 8.60 8.15 1nmlA1 GLU 269 HA 0.01 0.13 0.38 -0.75 4.29 4.06 1nmlA1 GLU 269 HB2 0.03 0.05 0.06 -0.04 2.09 2.19 1nmlA1 GLU 269 HB3 0.05 -0.04 0.07 -0.04 1.99 2.03 1nmlA1 GLU 269 HG2 0.04 0.03 -0.27 -0.04 2.34 2.10 1nmlA1 GLU 269 HG3 0.03 -0.01 -0.06 -0.04 2.34 2.26 1nmlA1 GLU 270 H 0.09 0.04 -0.38 -0.55 8.60 7.80 1nmlA1 GLU 270 HA 0.08 0.08 0.47 -0.75 4.29 4.16 1nmlA1 GLU 270 HB2 0.11 -0.02 0.07 -0.04 2.09 2.21 1nmlA1 GLU 270 HB3 0.13 -0.01 0.07 -0.04 1.99 2.14 1nmlA1 GLU 270 HG2 0.10 -0.02 -0.31 -0.04 2.34 2.08 1nmlA1 GLU 270 HG3 0.14 0.20 0.04 -0.04 2.34 2.68 1nmlA1 ALA 271 H 0.07 0.35 -0.29 -0.55 8.40 7.98 1nmlA1 ALA 271 HA 0.35 0.01 0.30 -0.75 4.34 4.25 1nmlA1 ALA 271 HB3 -0.17 0.05 0.01 -0.04 1.41 1.26 1nmlA1 VAL 272 H -0.00 0.41 -0.30 -0.55 8.24 7.79 1nmlA1 VAL 272 HA 0.01 0.09 0.38 -0.75 4.13 3.86 1nmlA1 VAL 272 HB 0.01 0.06 0.12 -0.04 2.12 2.27 1nmlA1 VAL 272 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.83 1nmlA1 VAL 272 HG23 -0.05 0.03 -0.05 -0.04 0.95 0.84 1nmlA1 ALA 273 H 0.04 0.41 -0.17 -0.55 8.40 8.14 1nmlA1 ALA 273 HA 0.03 -0.01 0.38 -0.75 4.34 3.99 1nmlA1 ALA 273 HB3 0.04 0.01 0.12 -0.04 1.41 1.54 1nmlA1 VAL 274 H 0.07 0.60 -0.11 -0.55 8.24 8.24 1nmlA1 VAL 274 HA 0.03 0.06 0.38 -0.75 4.13 3.84 1nmlA1 VAL 274 HB -0.02 -0.21 -0.04 -0.04 2.12 1.80 1nmlA1 VAL 274 HG13 0.06 0.06 -0.07 -0.04 0.97 0.98 1nmlA1 VAL 274 HG23 -0.01 0.04 -0.13 -0.04 0.95 0.80 1nmlA1 MET 275 H 0.06 0.32 -0.71 -0.55 8.47 7.59 1nmlA1 MET 275 HA 0.03 0.04 0.60 -0.75 4.52 4.43 1nmlA1 MET 275 HB2 0.05 0.17 0.06 -0.04 2.15 2.38 1nmlA1 MET 275 HB3 0.03 -0.05 0.08 -0.04 2.03 2.05 1nmlA1 MET 275 HG2 0.21 -0.09 -0.16 -0.04 2.63 2.55 1nmlA1 MET 275 HG3 0.14 0.05 -0.03 -0.04 2.56 2.69 1nmlA1 MET 275 HE3 0.01 -0.00 -0.02 -0.04 2.10 2.05 1nmlA1 GLY 276 H 0.01 0.49 -0.30 -0.55 8.43 8.09 1nmlA1 GLY 276 HA2 -0.03 0.23 0.62 -0.51 4.01 4.32 1nmlA1 GLY 276 HA3 -0.01 -0.05 0.30 -0.51 4.01 3.74 1nmlA1 THR 277 H -0.05 0.27 -0.08 -0.55 8.28 7.87 1nmlA1 THR 277 HA -0.01 0.24 0.89 -0.75 4.39 4.76 1nmlA1 THR 277 HB -0.01 -0.07 0.11 -0.04 4.32 4.31 1nmlA1 THR 277 HG23 -0.01 0.10 -0.33 -0.04 1.22 0.93 1nmlA1 ALA 278 H -0.01 0.23 0.16 -0.55 8.40 8.24 1nmlA1 ALA 278 HA -0.02 0.08 0.46 -0.75 4.34 4.10 1nmlA1 ALA 278 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 1nmlA1 GLN 279 H -0.00 0.08 -0.05 -0.55 8.47 7.95 1nmlA1 GLN 279 HA 0.01 0.09 0.34 -0.75 4.36 4.05 1nmlA1 GLN 279 HB2 0.04 -0.03 0.12 -0.04 2.15 2.24 1nmlA1 GLN 279 HB3 0.01 0.01 0.04 -0.04 2.02 2.04 1nmlA1 GLN 279 HG2 0.07 0.08 -0.11 -0.04 2.40 2.40 1nmlA1 GLN 279 HG3 0.08 -0.01 0.05 -0.04 2.39 2.47 1nmlA1 GLN 279 HE21 0.28 -0.04 0.02 -0.04 6.97 7.19 1nmlA1 GLN 279 HE22 0.21 0.03 -0.00 -0.04 7.69 7.88 1nmlA1 LEU 280 H -0.09 -0.00 -0.37 -0.55 8.37 7.36 1nmlA1 LEU 280 HA -0.18 0.14 0.57 -0.75 4.35 4.12 1nmlA1 LEU 280 HB2 -0.15 -0.05 0.02 -0.04 1.64 1.41 1nmlA1 LEU 280 HB3 -0.23 0.09 0.07 -0.04 1.64 1.53 1nmlA1 LEU 280 HG -0.31 -0.13 -0.09 -0.04 1.64 1.07 1nmlA1 LEU 280 HD13 -0.30 0.02 -0.06 -0.04 0.93 0.55 1nmlA1 LEU 280 HD23 -1.09 0.02 -0.09 -0.04 0.89 -0.32 1nmlA1 GLY 281 H -0.05 0.17 -0.50 -0.55 8.43 7.50 1nmlA1 GLY 281 HA2 -0.04 -0.07 0.36 -0.51 4.01 3.76 1nmlA1 GLY 281 HA3 -0.05 0.06 0.45 -0.51 4.01 3.97 1nmlA1 THR 282 H -0.06 0.40 -0.00 -0.55 8.28 8.07 1nmlA1 THR 282 HA -0.06 0.50 0.92 -0.75 4.39 4.99 1nmlA1 THR 282 HB -0.08 -0.04 0.15 -0.04 4.32 4.30 1nmlA1 THR 282 HG23 -0.12 0.10 -0.26 -0.04 1.22 0.90 1nmlA1 GLU 283 H -0.03 0.07 -0.23 -0.55 8.60 7.85 1nmlA1 GLU 283 HA -0.02 0.01 0.02 -0.75 4.29 3.55 1nmlA1 GLU 283 HB2 -0.02 -0.06 -0.11 -0.04 2.09 1.87 1nmlA1 GLU 283 HB3 -0.01 0.03 -0.08 -0.04 1.99 1.89 1nmlA1 GLU 283 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.16 1nmlA1 GLU 283 HG3 -0.01 0.07 -0.15 -0.04 2.34 2.21 1nmlA1 LEU 284 H -0.00 0.24 0.17 -0.55 8.37 8.23 1nmlA1 LEU 284 HA -0.01 0.14 0.88 -0.75 4.35 4.61 1nmlA1 LEU 284 HB2 0.00 -0.00 0.01 -0.04 1.64 1.61 1nmlA1 LEU 284 HB3 0.00 -0.13 0.00 -0.04 1.64 1.48 1nmlA1 LEU 284 HG -0.02 0.36 -0.16 -0.04 1.64 1.78 1nmlA1 LEU 284 HD13 0.01 -0.02 -0.14 -0.04 0.93 0.75 1nmlA1 LEU 284 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 1nmlA1 ASN 285 H 0.00 0.08 0.15 -0.55 8.53 8.21 1nmlA1 ASN 285 HA 0.01 0.25 0.76 -0.75 4.76 5.02 1nmlA1 ASN 285 HB2 0.00 -0.04 0.18 -0.04 2.88 2.99 1nmlA1 ASN 285 HB3 0.00 0.12 0.07 -0.04 2.79 2.95 1nmlA1 ASN 285 HD21 0.00 0.03 0.01 -0.04 7.03 7.04 1nmlA1 ASN 285 HD22 0.00 0.11 0.02 -0.04 7.74 7.83 1nmlA1 ASN 286 H 0.01 0.20 0.16 -0.55 8.53 8.35 1nmlA1 ASN 286 HA 0.01 0.15 0.39 -0.75 4.76 4.56 1nmlA1 ASN 286 HB2 0.01 -0.01 0.12 -0.04 2.88 2.96 1nmlA1 ASN 286 HB3 0.01 0.04 0.06 -0.04 2.79 2.87 1nmlA1 ASN 286 HD21 0.01 0.07 0.06 -0.04 7.03 7.12 1nmlA1 ASN 286 HD22 0.01 -0.02 0.08 -0.04 7.74 7.77 1nmlA1 ASP 287 H 0.01 0.09 -0.12 -0.55 8.40 7.84 1nmlA1 ASP 287 HA 0.01 0.12 0.43 -0.75 4.63 4.44 1nmlA1 ASP 287 HB2 0.00 -0.02 0.05 -0.04 2.71 2.71 1nmlA1 ASP 287 HB3 0.00 0.06 -0.00 -0.04 2.70 2.72 1nmlA1 GLU 288 H 0.01 0.08 -0.23 -0.55 8.60 7.91 1nmlA1 GLU 288 HA 0.01 0.06 0.40 -0.75 4.29 4.00 1nmlA1 GLU 288 HB2 0.01 0.07 0.09 -0.04 2.09 2.21 1nmlA1 GLU 288 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 1nmlA1 GLU 288 HG2 0.00 0.04 0.00 -0.04 2.34 2.35 1nmlA1 GLU 288 HG3 0.00 -0.15 0.05 -0.04 2.34 2.20 1nmlA1 VAL 289 H 0.01 0.37 -0.27 -0.55 8.24 7.80 1nmlA1 VAL 289 HA 0.02 0.11 0.34 -0.75 4.13 3.85 1nmlA1 VAL 289 HB 0.02 0.10 0.13 -0.04 2.12 2.33 1nmlA1 VAL 289 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1nmlA1 VAL 289 HG23 0.02 0.06 -0.10 -0.04 0.95 0.89 1nmlA1 LYS 290 H 0.01 0.41 -0.21 -0.55 8.42 8.08 1nmlA1 LYS 290 HA 0.01 0.01 0.42 -0.75 4.32 4.00 1nmlA1 LYS 290 HB2 0.01 0.13 0.15 -0.04 1.87 2.11 1nmlA1 LYS 290 HB3 0.01 -0.04 0.05 -0.04 1.79 1.76 1nmlA1 LYS 290 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1nmlA1 LYS 290 HG3 0.01 0.23 0.11 -0.04 1.46 1.78 1nmlA1 LYS 290 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 1nmlA1 LYS 290 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 1nmlA1 LYS 290 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 1nmlA1 LYS 290 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1nmlA1 SER 291 H 0.01 0.38 -0.23 -0.55 8.46 8.08 1nmlA1 SER 291 HA 0.01 0.03 0.50 -0.75 4.49 4.28 1nmlA1 SER 291 HB2 0.01 0.11 0.10 -0.04 3.95 4.13 1nmlA1 SER 291 HB3 0.00 -0.06 -0.09 -0.04 3.93 3.74 1nmlA1 ILE 292 H 0.04 0.60 -0.13 -0.55 8.25 8.21 1nmlA1 ILE 292 HA 0.13 0.01 0.46 -0.75 4.18 4.03 1nmlA1 ILE 292 HB 0.07 0.11 0.15 -0.04 1.89 2.18 1nmlA1 ILE 292 HG12 0.15 0.05 0.04 -0.04 1.49 1.69 1nmlA1 ILE 292 HG13 0.06 0.08 0.06 -0.04 1.21 1.38 1nmlA1 ILE 292 HG23 0.22 0.00 -0.11 -0.04 0.93 0.99 1nmlA1 ILE 292 HD13 0.09 0.00 -0.14 -0.04 0.88 0.79 1nmlA1 VAL 293 H 0.01 0.52 -0.15 -0.55 8.24 8.08 1nmlA1 VAL 293 HA -0.06 0.04 0.32 -0.75 4.13 3.67 1nmlA1 VAL 293 HB -0.00 0.11 0.13 -0.04 2.12 2.32 1nmlA1 VAL 293 HG13 -0.02 -0.02 -0.17 -0.04 0.97 0.72 1nmlA1 VAL 293 HG23 -0.01 0.06 -0.05 -0.04 0.95 0.92 1nmlA1 ALA 294 H -0.00 0.46 -0.28 -0.55 8.40 8.03 1nmlA1 ALA 294 HA -0.03 -0.01 0.33 -0.75 4.34 3.88 1nmlA1 ALA 294 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1nmlA1 PHE 295 H 0.08 0.45 -0.18 -0.55 8.34 8.13 1nmlA1 PHE 295 HA -0.19 -0.04 0.46 -0.75 4.62 4.10 1nmlA1 PHE 295 HB2 -0.17 -0.05 0.07 -0.04 3.15 2.96 1nmlA1 PHE 295 HB3 -0.19 0.15 0.13 -0.04 3.06 3.10 1nmlA1 PHE 295 HD2 -0.43 0.00 -0.06 -0.04 7.28 6.75 1nmlA1 PHE 295 HE2 -1.48 0.02 -0.10 -0.04 7.38 5.77 1nmlA1 PHE 295 HZ -1.61 0.05 -0.11 -0.04 7.32 5.60 1nmlA1 LEU 296 H -0.24 0.71 -0.03 -0.55 8.37 8.26 1nmlA1 LEU 296 HA -0.91 0.03 0.34 -0.75 4.35 3.05 1nmlA1 LEU 296 HB2 -0.23 0.06 0.08 -0.04 1.64 1.50 1nmlA1 LEU 296 HB3 -0.33 -0.03 0.02 -0.04 1.64 1.26 1nmlA1 LEU 296 HG -0.18 0.15 -0.02 -0.04 1.64 1.54 1nmlA1 LEU 296 HD13 -0.16 -0.01 -0.08 -0.04 0.93 0.64 1nmlA1 LEU 296 HD23 -0.62 -0.00 -0.05 -0.04 0.89 0.18 1nmlA1 LYS 297 H -0.20 0.47 -0.42 -0.55 8.42 7.72 1nmlA1 LYS 297 HA -0.14 -0.02 0.47 -0.75 4.32 3.88 1nmlA1 LYS 297 HB2 -0.09 0.20 0.13 -0.04 1.87 2.07 1nmlA1 LYS 297 HB3 -0.07 -0.05 0.11 -0.04 1.79 1.73 1nmlA1 LYS 297 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.36 1nmlA1 LYS 297 HG3 -0.08 0.10 -0.00 -0.04 1.46 1.43 1nmlA1 LYS 297 HD2 -0.04 -0.02 -0.07 -0.04 1.69 1.52 1nmlA1 LYS 297 HD3 -0.03 -0.02 0.01 -0.04 1.68 1.60 1nmlA1 LYS 297 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.96 1nmlA1 LYS 297 HE3 -0.02 -0.03 -0.06 -0.04 2.99 2.84 1nmlA1 THR 298 H -0.32 0.64 -0.38 -0.55 8.28 7.67 1nmlA1 THR 298 HA -0.10 0.13 0.66 -0.75 4.39 4.33 1nmlA1 THR 298 HB -0.02 -0.15 0.15 -0.04 4.32 4.26 1nmlA1 THR 298 HG23 -0.06 0.03 0.07 -0.04 1.22 1.22 1nmlA1 LEU 299 H -0.29 0.44 -0.44 -0.55 8.37 7.53 1nmlA1 LEU 299 HA -0.12 0.07 0.66 -0.75 4.35 4.21 1nmlA1 LEU 299 HB2 -0.27 0.06 0.15 -0.04 1.64 1.54 1nmlA1 LEU 299 HB3 -0.22 -0.06 0.17 -0.04 1.64 1.49 1nmlA1 LEU 299 HG -0.80 0.05 -0.00 -0.04 1.64 0.85 1nmlA1 LEU 299 HD13 -0.62 0.01 -0.14 -0.04 0.93 0.15 1nmlA1 LEU 299 HD23 -0.76 -0.01 -0.17 -0.04 0.89 -0.09 1nmlA1 THR 300 H -0.10 0.23 -0.24 -0.55 8.28 7.63 1nmlA1 THR 300 HA -0.05 -0.00 0.64 -0.75 4.39 4.22 1nmlA1 THR 300 HB -0.05 0.03 0.18 -0.04 4.32 4.44 1nmlA1 THR 300 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.15 1nmlA1 GLY 301 H -0.06 0.10 0.15 -0.55 8.43 8.07 1nmlA1 GLY 301 HA2 -0.05 0.08 0.52 -0.51 4.01 4.05 1nmlA1 GLY 301 HA3 -0.07 0.26 0.18 -0.51 4.01 3.86 1nmlA1 ASN 302 H -0.08 0.67 -0.04 -0.55 8.53 8.53 1nmlA1 ASN 302 HA -0.07 0.02 0.58 -0.75 4.76 4.53 1nmlA1 ASN 302 HB2 -0.07 0.04 0.10 -0.04 2.88 2.91 1nmlA1 ASN 302 HB3 -0.06 0.03 -0.07 -0.04 2.79 2.65 1nmlA1 ASN 302 HD21 -0.04 -0.06 -0.03 -0.04 7.03 6.87 1nmlA1 ASN 302 HD22 -0.05 -0.03 -0.06 -0.04 7.74 7.56 1nmlA1 VAL 303 H -0.11 0.09 0.14 -0.55 8.24 7.80 1nmlA1 VAL 303 HA -0.43 0.08 0.35 -0.75 4.13 3.38 1nmlA1 VAL 303 HB -0.07 -0.08 0.08 -0.04 2.12 2.01 1nmlA1 VAL 303 HG13 -0.12 0.06 -0.03 -0.04 0.97 0.84 1nmlA1 VAL 303 HG23 -0.15 -0.01 0.02 -0.04 0.95 0.77 1nmlA1 PRO 304 HA -0.06 -0.02 0.51 -0.51 4.44 4.36 1nmlA1 PRO 304 HB2 -0.03 0.03 0.01 -0.04 2.28 2.25 1nmlA1 PRO 304 HB3 -0.08 0.14 0.22 -0.04 2.02 2.26 1nmlA1 PRO 304 HG2 -0.01 -0.04 0.03 -0.04 2.03 1.97 1nmlA1 PRO 304 HG3 -0.08 0.01 0.09 -0.04 2.03 2.00 1nmlA1 PRO 304 HD2 -0.46 -0.02 0.15 -0.04 3.68 3.31 1nmlA1 PRO 304 HD3 -0.28 0.34 0.13 -0.04 3.65 3.80 1nmlA1 GLU 305 H -0.01 0.07 0.17 -0.55 8.60 8.28 1nmlA1 GLU 305 HA 0.03 0.06 0.51 -0.75 4.29 4.13 1nmlA1 GLU 305 HB2 0.02 -0.03 -0.04 -0.04 2.09 1.99 1nmlA1 GLU 305 HB3 0.00 0.02 0.09 -0.04 1.99 2.06 1nmlA1 GLU 305 HG2 0.01 -0.00 0.10 -0.04 2.34 2.41 1nmlA1 GLU 305 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1nmlA1 VAL 306 H 0.07 0.18 0.13 -0.55 8.24 8.06 1nmlA1 VAL 306 HA 0.09 0.20 0.97 -0.75 4.13 4.63 1nmlA1 VAL 306 HB 0.17 -0.05 0.02 -0.04 2.12 2.21 1nmlA1 VAL 306 HG13 0.19 -0.02 -0.30 -0.04 0.97 0.81 1nmlA1 VAL 306 HG23 0.20 0.08 -0.26 -0.04 0.95 0.93 1nmlA1 THR 307 H 0.02 0.20 0.04 -0.55 8.28 7.99 1nmlA1 THR 307 HA 0.01 0.07 0.68 -0.75 4.39 4.39 1nmlA1 THR 307 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 1nmlA1 THR 307 HG23 -0.01 0.03 -0.12 -0.04 1.22 1.07 1nmlA1 TYR 308 H 0.06 0.11 0.09 -0.55 8.29 8.01 1nmlA1 TYR 308 HA -0.49 0.08 0.30 -0.75 4.56 3.70 1nmlA1 TYR 308 HB2 -0.14 -0.02 0.12 -0.04 3.06 2.97 1nmlA1 TYR 308 HB3 -0.13 -0.05 0.04 -0.04 2.98 2.80 1nmlA1 TYR 308 HD2 -0.21 -0.02 -0.09 -0.04 7.15 6.79 1nmlA1 TYR 308 HE2 0.03 -0.03 -0.01 -0.04 6.85 6.80 1nmlA1 PRO 309 HA -0.15 0.03 0.53 -0.51 4.44 4.35 1nmlA1 PRO 309 HB2 -0.15 0.02 -0.14 -0.04 2.28 1.97 1nmlA1 PRO 309 HB3 -0.18 0.03 -0.02 -0.04 2.02 1.81 1nmlA1 PRO 309 HG2 -0.45 0.01 0.03 -0.04 2.03 1.58 1nmlA1 PRO 309 HG3 -0.16 0.12 -0.10 -0.04 2.03 1.85 1nmlA1 PRO 309 HD2 -1.76 0.02 0.17 -0.04 3.68 2.07 1nmlA1 PRO 309 HD3 -0.72 0.20 0.12 -0.04 3.65 3.21 1nmlA1 VAL 310 H -0.08 0.13 0.11 -0.55 8.24 7.86 1nmlA1 VAL 310 HA -0.01 0.10 0.69 -0.75 4.13 4.17 1nmlA1 VAL 310 HB -0.04 -0.05 0.16 -0.04 2.12 2.15 1nmlA1 VAL 310 HG13 -0.01 0.02 -0.09 -0.04 0.97 0.84 1nmlA1 VAL 310 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.90 1nmlA1 LEU 311 H -0.02 0.15 0.08 -0.55 8.37 8.04 1nmlA1 LEU 311 HA -0.12 0.12 0.59 -0.75 4.35 4.19 1nmlA1 LEU 311 HB2 0.02 -0.02 0.00 -0.04 1.64 1.60 1nmlA1 LEU 311 HB3 0.02 0.04 0.05 -0.04 1.64 1.71 1nmlA1 LEU 311 HG -0.03 0.06 -0.10 -0.04 1.64 1.52 1nmlA1 LEU 311 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 1nmlA1 LEU 311 HD23 0.01 0.01 -0.18 -0.04 0.89 0.69 1nmlA1 PRO 312 HA -0.04 0.12 0.60 -0.51 4.44 4.61 1nmlA1 PRO 312 HB2 -0.03 0.08 0.01 -0.04 2.28 2.30 1nmlA1 PRO 312 HB3 -0.12 -0.06 0.06 -0.04 2.02 1.87 1nmlA1 PRO 312 HG2 -0.02 0.09 0.00 -0.04 2.03 2.06 1nmlA1 PRO 312 HG3 -0.44 -0.09 0.00 -0.04 2.03 1.47 1nmlA1 PRO 312 HD2 -0.26 0.09 0.16 -0.04 3.68 3.63 1nmlA1 PRO 312 HD3 -0.39 0.14 0.12 -0.04 3.65 3.47 1nmlA1 PRO 313 HA 0.03 0.05 0.50 -0.51 4.44 4.50 1nmlA1 PRO 313 HB2 0.02 0.13 0.07 -0.04 2.28 2.46 1nmlA1 PRO 313 HB3 0.02 -0.01 0.12 -0.04 2.02 2.11 1nmlA1 PRO 313 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1nmlA1 PRO 313 HG3 0.01 -0.01 0.09 -0.04 2.03 2.08 1nmlA1 PRO 313 HD2 -0.01 -0.00 0.23 -0.04 3.68 3.85 1nmlA1 PRO 313 HD3 -0.01 0.16 0.20 -0.04 3.65 3.96 1nmlA1 SER 314 H 0.04 0.05 0.16 -0.55 8.46 8.17 1nmlA1 SER 314 HA 0.06 0.09 0.44 -0.75 4.49 4.33 1nmlA1 SER 314 HB2 0.05 -0.06 0.06 -0.04 3.95 3.96 1nmlA1 SER 314 HB3 0.06 0.10 0.11 -0.04 3.93 4.16 1nmlA1 THR 315 H 0.05 0.15 0.20 -0.55 8.28 8.13 1nmlA1 THR 315 HA 0.03 0.22 0.89 -0.75 4.39 4.77 1nmlA1 THR 315 HB 0.03 -0.16 0.24 -0.04 4.32 4.39 1nmlA1 THR 315 HG23 0.03 0.04 -0.03 -0.04 1.22 1.22 1nmlA1 ALA 316 H 0.02 0.15 0.17 -0.55 8.40 8.20 1nmlA1 ALA 316 HA 0.02 0.11 0.40 -0.75 4.34 4.12 1nmlA1 ALA 316 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 1nmlA1 ASN 317 H 0.02 0.02 -0.26 -0.55 8.53 7.77 1nmlA1 ASN 317 HA 0.02 0.15 0.61 -0.75 4.76 4.79 1nmlA1 ASN 317 HB2 0.02 0.04 0.06 -0.04 2.88 2.96 1nmlA1 ASN 317 HB3 0.02 0.04 0.07 -0.04 2.79 2.87 1nmlA1 ASN 317 HD21 0.01 -0.03 -0.01 -0.04 7.03 6.96 1nmlA1 ASN 317 HD22 0.02 0.07 0.02 -0.04 7.74 7.80 1nmlA1 THR 318 H 0.04 0.24 -0.35 -0.55 8.28 7.67 1nmlA1 THR 318 HA 0.05 0.12 0.49 -0.75 4.39 4.29 1nmlA1 THR 318 HB 0.07 0.08 0.16 -0.04 4.32 4.59 1nmlA1 THR 318 HG23 0.08 0.09 -0.03 -0.04 1.22 1.31 1nmlA1 PRO 319 HA 0.04 -0.04 0.39 -0.51 4.44 4.32 1nmlA1 PRO 319 HB2 0.14 0.05 0.01 -0.04 2.28 2.44 1nmlA1 PRO 319 HB3 0.05 -0.03 0.08 -0.04 2.02 2.08 1nmlA1 PRO 319 HG2 0.04 0.01 0.07 -0.04 2.03 2.11 1nmlA1 PRO 319 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 1nmlA1 PRO 319 HD2 0.06 0.03 0.19 -0.04 3.68 3.91 1nmlA1 PRO 319 HD3 0.04 0.29 0.20 -0.04 3.65 4.14 1nmlA1 LYS 320 H 0.00 -0.00 0.16 -0.55 8.42 8.03 1nmlA1 LYS 320 HA 0.02 0.18 0.72 -0.75 4.32 4.49 1nmlA1 LYS 320 HB2 -0.03 -0.10 0.13 -0.04 1.87 1.84 1nmlA1 LYS 320 HB3 -0.05 0.05 0.06 -0.04 1.79 1.81 1nmlA1 LYS 320 HG2 0.02 -0.01 0.03 -0.04 1.46 1.46 1nmlA1 LYS 320 HG3 0.02 0.14 -0.02 -0.04 1.46 1.56 1nmlA1 LYS 320 HD2 0.00 -0.04 0.03 -0.04 1.69 1.63 1nmlA1 LYS 320 HD3 -0.00 -0.04 0.02 -0.04 1.68 1.62 1nmlA1 LYS 320 HE2 0.01 -0.07 0.00 -0.04 2.99 2.89 1nmlA1 LYS 320 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1nmlA1 PRO 321 HA -0.88 0.13 0.26 -0.51 4.44 3.45 1nmlA1 PRO 321 HB2 -0.12 -0.10 -0.04 -0.04 2.28 1.98 1nmlA1 PRO 321 HB3 -0.15 0.24 -0.00 -0.04 2.02 2.07 1nmlA1 PRO 321 HG2 0.01 -0.03 0.05 -0.04 2.03 2.01 1nmlA1 PRO 321 HG3 0.02 0.08 0.04 -0.04 2.03 2.12 1nmlA1 PRO 321 HD2 -0.07 0.02 0.17 -0.04 3.68 3.75 1nmlA1 PRO 321 HD3 -0.01 0.17 0.21 -0.04 3.65 3.99 1nmlA1 VAL 322 H -0.16 0.41 0.33 -0.55 8.24 8.26 1nmlA1 VAL 322 HA -0.07 0.09 0.96 -0.75 4.13 4.35 1nmlA1 VAL 322 HB -0.04 -0.08 -0.02 -0.04 2.12 1.94 1nmlA1 VAL 322 HG13 -0.02 0.01 -0.10 -0.04 0.97 0.82 1nmlA1 VAL 322 HG23 -0.05 0.03 -0.00 -0.04 0.95 0.88 1nmlA1 ASP 323 H -0.04 0.11 0.09 -0.55 8.40 8.01 1nmlA1 ASP 323 HA -0.02 0.03 0.29 -0.75 4.63 4.17 1nmlA1 ASP 323 HB2 -0.01 0.03 -0.01 -0.04 2.71 2.68 1nmlA1 ASP 323 HB3 -0.02 0.02 0.09 -0.04 2.70 2.75 1nmlA1 MET 324 H -0.01 0.09 0.12 -0.55 8.47 8.12 1nmlA1 MET 324 HA -0.00 0.11 0.60 -0.75 4.52 4.47 1nmlA1 MET 324 HB2 -0.00 -0.03 0.18 -0.04 2.15 2.25 1nmlA1 MET 324 HB3 -0.00 0.00 0.00 -0.04 2.03 1.99 1nmlA1 MET 324 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.61 1nmlA1 MET 324 HG3 -0.00 -0.00 0.02 -0.04 2.56 2.53 1nmlA1 MET 324 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.02 1nmlA1 ILE 325 H -0.00 0.23 0.01 -0.55 8.25 7.94 1nmlA1 ILE 325 HA -0.00 0.09 0.61 -0.75 4.18 4.13 1nmlA1 ILE 325 HB -0.00 0.03 0.04 -0.04 1.89 1.91 1nmlA1 ILE 325 HG12 -0.00 0.04 0.00 -0.04 1.49 1.48 1nmlA1 ILE 325 HG13 -0.01 -0.05 -0.91 -0.04 1.21 0.20 1nmlA1 ILE 325 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 1nmlA1 ILE 325 HD13 -0.00 -0.02 -0.09 -0.04 0.88 0.72 1nmlA1 PRO 326 HA 0.01 0.18 0.43 -0.51 4.44 4.55 1nmlA1 PRO 326 HB2 0.01 0.05 0.06 -0.04 2.28 2.35 1nmlA1 PRO 326 HB3 0.01 0.03 0.02 -0.04 2.02 2.03 1nmlA1 PRO 326 HG2 0.00 0.03 0.04 -0.04 2.03 2.07 1nmlA1 PRO 326 HG3 0.00 0.04 0.01 -0.04 2.03 2.05 1nmlA1 PRO 326 HD2 0.00 0.13 0.07 -0.04 3.68 3.84 1nmlA1 PRO 326 HD3 0.00 0.09 -0.07 -0.04 3.65 3.62