============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 1 1.040 -9.684 18.039 13.776 -99.200 -91.000 TRP6 1 1.020 -7.498 17.305 14.315 -99.200 -91.000 HIS 8 0.900 -5.810 3.056 23.385 -99.200 -91.000 HIS 13 0.900 -14.724 5.591 21.148 -99.200 -91.000 PHE 27 1.000 -13.558 2.467 17.123 -99.200 -91.000 HIS 37 0.900 -1.081 -2.379 28.230 -99.200 -91.000 TYR 38 0.840 2.360 -1.862 23.101 -99.200 -91.000 TYR 44 0.840 -4.220 6.726 27.267 -99.200 -91.000 PHE 53 1.000 17.521 2.559 24.178 -99.200 -91.000 HIS 61 0.900 -1.053 11.573 13.325 -99.200 -91.000 HIS 63 0.900 1.330 3.551 16.085 -99.200 -91.000 TYR 65 0.840 -2.804 8.945 8.424 -99.200 -91.000 PHE 71 1.000 -9.712 -3.985 6.216 -99.200 -91.000 HIS 75 0.900 -4.664 -12.129 4.010 -99.200 -91.000 PHE 94 1.000 1.450 -4.197 10.864 -99.200 -91.000 HIS 109 0.900 18.927 0.472 13.987 -99.200 -91.000 TYR 145 0.840 13.534 -12.742 11.232 -99.200 -91.000 TYR 151 0.840 7.957 -11.291 6.355 -99.200 -91.000 HIS 155 0.900 4.803 0.355 9.433 -99.200 -91.000 TYR 193 0.840 8.401 0.340 -3.687 -99.200 -91.000 TYR 211 0.840 6.711 7.345 8.668 -99.200 -91.000 TRP 221 1.040 21.785 3.870 22.153 -99.200 -91.000 TRP6 221 1.020 21.137 5.865 23.244 -99.200 -91.000 TRP 224 1.040 29.957 4.954 26.778 -99.200 -91.000 TRP6 224 1.020 30.021 4.522 29.103 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i1nA1 TRP 2 HA 0.00 -0.04 0.13 -0.75 4.62 3.96 1i1nA1 TRP 2 HB2 0.00 -0.20 0.18 -0.04 3.23 3.17 1i1nA1 TRP 2 HB3 0.00 0.01 0.07 -0.04 3.23 3.26 1i1nA1 TRP 2 HD1 0.00 0.01 0.02 -0.04 7.22 7.20 1i1nA1 TRP 2 HE1 -0.00 0.07 0.01 -0.04 10.20 10.24 1i1nA1 TRP 2 HE3 -0.00 0.01 -0.85 -0.04 7.59 6.71 1i1nA1 TRP 2 HZ2 -0.02 0.04 -0.03 -0.04 7.44 7.39 1i1nA1 TRP 2 HZ3 -0.01 -0.08 -0.13 -0.04 7.13 6.86 1i1nA1 TRP 2 HH2 -0.06 -0.02 -0.05 -0.04 7.19 7.01 1i1nA1 LYS 3 H 0.11 0.19 0.09 -0.55 8.42 8.26 1i1nA1 LYS 3 HA 0.17 0.13 1.02 -0.75 4.32 4.89 1i1nA1 LYS 3 HB2 0.07 -0.00 -0.09 -0.04 1.87 1.80 1i1nA1 LYS 3 HB3 -0.04 -0.01 0.08 -0.04 1.79 1.79 1i1nA1 LYS 3 HG2 -0.04 0.12 -0.29 -0.04 1.46 1.20 1i1nA1 LYS 3 HG3 0.03 -0.05 0.02 -0.04 1.46 1.42 1i1nA1 LYS 3 HD2 0.02 -0.03 -0.04 -0.04 1.69 1.60 1i1nA1 LYS 3 HD3 -0.02 -0.03 -0.05 -0.04 1.68 1.54 1i1nA1 LYS 3 HE2 -0.01 0.13 0.01 -0.04 2.99 3.07 1i1nA1 LYS 3 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1i1nA1 SER 4 H 0.02 0.02 0.16 -0.55 8.46 8.11 1i1nA1 SER 4 HA -0.38 0.22 0.89 -0.75 4.49 4.47 1i1nA1 SER 4 HB2 -0.10 -0.04 0.02 -0.04 3.95 3.79 1i1nA1 SER 4 HB3 -0.46 0.08 -0.06 -0.04 3.93 3.45 1i1nA1 GLY 5 H 0.03 -0.01 0.21 -0.55 8.43 8.12 1i1nA1 GLY 5 HA2 0.02 0.18 0.54 -0.51 4.01 4.25 1i1nA1 GLY 5 HA3 0.04 -0.08 0.46 -0.51 4.01 3.93 1i1nA1 GLY 6 H 0.07 0.64 0.31 -0.55 8.43 8.89 1i1nA1 GLY 6 HA2 0.00 0.21 0.76 -0.51 4.01 4.47 1i1nA1 GLY 6 HA3 -0.02 -0.09 0.27 -0.51 4.01 3.66 1i1nA1 ALA 7 H -0.01 0.15 0.15 -0.55 8.40 8.14 1i1nA1 ALA 7 HA 0.09 0.18 0.70 -0.75 4.34 4.57 1i1nA1 ALA 7 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 1i1nA1 SER 8 H -0.13 0.11 -0.04 -0.55 8.46 7.86 1i1nA1 SER 8 HA -0.52 0.24 0.65 -0.75 4.49 4.11 1i1nA1 SER 8 HB2 -0.21 0.01 0.14 -0.04 3.95 3.85 1i1nA1 SER 8 HB3 -0.12 0.17 -0.13 -0.04 3.93 3.81 1i1nA1 HIS 9 H -0.80 0.23 0.14 -0.55 8.41 7.44 1i1nA1 HIS 9 HA -0.49 0.13 0.44 -0.75 4.63 3.96 1i1nA1 HIS 9 HB2 -0.22 -0.03 0.15 -0.04 3.26 3.12 1i1nA1 HIS 9 HB3 -0.19 0.04 0.13 -0.04 3.20 3.14 1i1nA1 HIS 9 HD2 -0.05 0.19 -0.06 -0.04 6.97 7.00 1i1nA1 HIS 9 HE1 0.05 0.09 0.07 -0.04 7.75 7.91 1i1nA1 SER 10 H -0.14 0.09 -0.06 -0.55 8.46 7.80 1i1nA1 SER 10 HA -0.04 0.15 0.37 -0.75 4.49 4.21 1i1nA1 SER 10 HB2 -0.02 0.06 0.09 -0.04 3.95 4.05 1i1nA1 SER 10 HB3 -0.08 -0.06 0.03 -0.04 3.93 3.78 1i1nA1 GLU 11 H -0.14 -0.01 -0.33 -0.55 8.60 7.58 1i1nA1 GLU 11 HA -0.06 0.10 0.36 -0.75 4.29 3.93 1i1nA1 GLU 11 HB2 -0.09 0.01 0.09 -0.04 2.09 2.06 1i1nA1 GLU 11 HB3 -0.10 -0.14 0.16 -0.04 1.99 1.87 1i1nA1 GLU 11 HG2 -0.04 0.15 -0.23 -0.04 2.34 2.17 1i1nA1 GLU 11 HG3 -0.05 0.07 -0.00 -0.04 2.34 2.31 1i1nA1 LEU 12 H -0.14 0.36 -0.14 -0.55 8.37 7.91 1i1nA1 LEU 12 HA -0.05 0.23 0.37 -0.75 4.35 4.14 1i1nA1 LEU 12 HB2 0.01 0.00 0.19 -0.04 1.64 1.80 1i1nA1 LEU 12 HB3 -0.15 0.09 0.22 -0.04 1.64 1.76 1i1nA1 LEU 12 HG -0.07 -0.02 -0.36 -0.04 1.64 1.15 1i1nA1 LEU 12 HD13 0.00 0.06 -0.12 -0.04 0.93 0.83 1i1nA1 LEU 12 HD23 0.10 -0.02 -0.02 -0.04 0.89 0.91 1i1nA1 ILE 13 H -0.24 0.56 -0.07 -0.55 8.25 7.96 1i1nA1 ILE 13 HA -0.11 0.00 0.38 -0.75 4.18 3.70 1i1nA1 ILE 13 HB -0.27 0.04 0.06 -0.04 1.89 1.68 1i1nA1 ILE 13 HG12 -0.77 0.16 0.03 -0.04 1.49 0.87 1i1nA1 ILE 13 HG13 -0.47 0.07 -0.28 -0.04 1.21 0.49 1i1nA1 ILE 13 HG23 -0.36 -0.01 -0.11 -0.04 0.93 0.41 1i1nA1 ILE 13 HD13 -0.16 -0.02 -0.12 -0.04 0.88 0.54 1i1nA1 HIS 14 H 0.16 0.62 -0.14 -0.55 8.41 8.50 1i1nA1 HIS 14 HA 0.23 0.00 0.46 -0.75 4.63 4.57 1i1nA1 HIS 14 HB2 -0.01 0.10 0.16 -0.04 3.26 3.47 1i1nA1 HIS 14 HB3 0.00 -0.04 -0.01 -0.04 3.20 3.12 1i1nA1 HIS 14 HD2 0.03 -0.00 -0.00 -0.04 6.97 6.95 1i1nA1 HIS 14 HE1 0.09 -0.03 -0.03 -0.04 7.75 7.74 1i1nA1 ASN 15 H 0.01 0.61 -0.17 -0.55 8.53 8.43 1i1nA1 ASN 15 HA -0.09 -0.02 0.46 -0.75 4.76 4.36 1i1nA1 ASN 15 HB2 -0.10 0.25 0.24 -0.04 2.88 3.22 1i1nA1 ASN 15 HB3 -0.23 0.02 0.11 -0.04 2.79 2.65 1i1nA1 ASN 15 HD21 -0.06 -0.17 -0.20 -0.04 7.03 6.57 1i1nA1 ASN 15 HD22 -0.08 0.30 -0.46 -0.04 7.74 7.46 1i1nA1 LEU 16 H -0.06 0.48 -0.14 -0.55 8.37 8.10 1i1nA1 LEU 16 HA -0.13 0.02 0.39 -0.75 4.35 3.88 1i1nA1 LEU 16 HB2 -0.02 0.18 0.12 -0.04 1.64 1.89 1i1nA1 LEU 16 HB3 -0.03 -0.13 -0.07 -0.04 1.64 1.38 1i1nA1 LEU 16 HG -0.07 0.26 -0.00 -0.04 1.64 1.79 1i1nA1 LEU 16 HD13 -0.05 -0.04 -0.18 -0.04 0.93 0.62 1i1nA1 LEU 16 HD23 -0.06 -0.03 -0.06 -0.04 0.89 0.70 1i1nA1 ARG 17 H 0.01 0.44 -0.26 -0.55 8.46 8.10 1i1nA1 ARG 17 HA -0.02 0.02 0.53 -0.75 4.34 4.12 1i1nA1 ARG 17 HB2 0.03 -0.02 0.08 -0.04 1.90 1.95 1i1nA1 ARG 17 HB3 -0.12 0.10 0.15 -0.04 1.80 1.88 1i1nA1 ARG 17 HG2 -0.19 0.02 -0.19 -0.04 1.67 1.27 1i1nA1 ARG 17 HG3 -0.16 0.08 -0.03 -0.04 1.67 1.52 1i1nA1 ARG 17 HD2 -0.51 -0.03 -0.11 -0.04 3.22 2.54 1i1nA1 ARG 17 HD3 -1.30 -0.05 -0.08 -0.04 3.22 1.75 1i1nA1 LYS 18 H -0.06 0.58 0.00 -0.55 8.42 8.38 1i1nA1 LYS 18 HA -0.06 0.02 0.44 -0.75 4.32 3.96 1i1nA1 LYS 18 HB2 -0.06 -0.06 0.10 -0.04 1.87 1.81 1i1nA1 LYS 18 HB3 -0.04 -0.02 0.14 -0.04 1.79 1.82 1i1nA1 LYS 18 HG2 -0.10 0.03 0.32 -0.04 1.46 1.66 1i1nA1 LYS 18 HG3 -0.18 0.09 -0.03 -0.04 1.46 1.31 1i1nA1 LYS 18 HD2 -0.14 0.02 0.05 -0.04 1.69 1.58 1i1nA1 LYS 18 HD3 -0.09 -0.05 -0.00 -0.04 1.68 1.50 1i1nA1 LYS 18 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1i1nA1 LYS 18 HE3 -0.03 -0.00 -0.11 -0.04 2.99 2.80 1i1nA1 ASN 19 H -0.13 0.40 -0.37 -0.55 8.53 7.87 1i1nA1 ASN 19 HA -0.07 0.11 0.64 -0.75 4.76 4.69 1i1nA1 ASN 19 HB2 -0.26 0.01 0.10 -0.04 2.88 2.69 1i1nA1 ASN 19 HB3 -0.15 -0.07 0.14 -0.04 2.79 2.68 1i1nA1 ASN 19 HD21 -0.98 0.32 0.12 -0.04 7.03 6.44 1i1nA1 ASN 19 HD22 -0.75 -0.13 -0.05 -0.04 7.74 6.77 1i1nA1 GLY 20 H -0.03 0.44 -0.53 -0.55 8.43 7.77 1i1nA1 GLY 20 HA2 0.02 0.09 0.25 -0.51 4.01 3.86 1i1nA1 GLY 20 HA3 0.05 0.04 0.41 -0.51 4.01 3.99 1i1nA1 ILE 21 H 0.01 0.42 -0.15 -0.55 8.25 7.98 1i1nA1 ILE 21 HA 0.16 0.08 0.47 -0.75 4.18 4.13 1i1nA1 ILE 21 HB -0.02 -0.01 0.06 -0.04 1.89 1.88 1i1nA1 ILE 21 HG12 -0.01 0.10 -0.07 -0.04 1.49 1.47 1i1nA1 ILE 21 HG13 -0.03 -0.11 -0.01 -0.04 1.21 1.03 1i1nA1 ILE 21 HG23 -0.16 -0.05 -0.08 -0.04 0.93 0.59 1i1nA1 ILE 21 HD13 0.17 0.01 -0.10 -0.04 0.88 0.92 1i1nA1 ILE 22 H 0.02 0.31 -0.18 -0.55 8.25 7.85 1i1nA1 ILE 22 HA 0.08 0.07 0.66 -0.75 4.18 4.24 1i1nA1 ILE 22 HB 0.09 -0.00 -0.06 -0.04 1.89 1.87 1i1nA1 ILE 22 HG12 0.06 0.01 -0.15 -0.04 1.49 1.37 1i1nA1 ILE 22 HG13 0.03 -0.06 -0.27 -0.04 1.21 0.87 1i1nA1 ILE 22 HG23 0.18 -0.03 -0.22 -0.04 0.93 0.82 1i1nA1 ILE 22 HD13 0.09 0.03 -0.08 -0.04 0.88 0.88 1i1nA1 LYS 23 H 0.08 0.05 0.08 -0.55 8.42 8.07 1i1nA1 LYS 23 HA 0.01 0.29 0.91 -0.75 4.32 4.78 1i1nA1 LYS 23 HB2 0.02 -0.05 0.03 -0.04 1.87 1.83 1i1nA1 LYS 23 HB3 -0.01 -0.02 0.00 -0.04 1.79 1.73 1i1nA1 LYS 23 HG2 0.03 0.08 -0.18 -0.04 1.46 1.36 1i1nA1 LYS 23 HG3 0.07 0.08 -0.29 -0.04 1.46 1.28 1i1nA1 LYS 23 HD2 0.01 -0.05 -0.03 -0.04 1.69 1.58 1i1nA1 LYS 23 HD3 0.04 0.06 -0.04 -0.04 1.68 1.71 1i1nA1 LYS 23 HE2 0.02 -0.07 -0.03 -0.04 2.99 2.87 1i1nA1 LYS 23 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.92 1i1nA1 THR 24 H 0.08 0.01 0.09 -0.55 8.28 7.91 1i1nA1 THR 24 HA 0.00 0.33 1.04 -0.75 4.39 5.01 1i1nA1 THR 24 HB 0.12 -0.06 0.10 -0.04 4.32 4.43 1i1nA1 THR 24 HG23 -0.33 0.05 -0.08 -0.04 1.22 0.83 1i1nA1 ASP 25 H 0.06 0.24 0.15 -0.55 8.40 8.30 1i1nA1 ASP 25 HA 0.10 0.12 0.38 -0.75 4.63 4.48 1i1nA1 ASP 25 HB2 0.08 0.00 0.10 -0.04 2.71 2.86 1i1nA1 ASP 25 HB3 0.08 0.04 0.02 -0.04 2.70 2.80 1i1nA1 LYS 26 H 0.21 0.10 -0.10 -0.55 8.42 8.08 1i1nA1 LYS 26 HA 0.10 0.12 0.37 -0.75 4.32 4.15 1i1nA1 LYS 26 HB2 0.16 0.02 0.08 -0.04 1.87 2.09 1i1nA1 LYS 26 HB3 0.31 -0.05 0.05 -0.04 1.79 2.05 1i1nA1 LYS 26 HG2 -0.05 0.00 -0.26 -0.04 1.46 1.10 1i1nA1 LYS 26 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1i1nA1 LYS 26 HD2 -0.13 -0.05 0.01 -0.04 1.69 1.48 1i1nA1 LYS 26 HD3 -0.64 -0.00 -0.03 -0.04 1.68 0.97 1i1nA1 LYS 26 HE2 -0.21 -0.07 0.04 -0.04 2.99 2.71 1i1nA1 LYS 26 HE3 -0.11 -0.01 0.08 -0.04 2.99 2.92 1i1nA1 VAL 27 H 0.24 0.05 -0.27 -0.55 8.24 7.71 1i1nA1 VAL 27 HA 0.08 0.13 0.36 -0.75 4.13 3.95 1i1nA1 VAL 27 HB 0.17 -0.06 0.05 -0.04 2.12 2.24 1i1nA1 VAL 27 HG13 0.10 0.02 -0.11 -0.04 0.97 0.94 1i1nA1 VAL 27 HG23 0.25 0.02 -0.13 -0.04 0.95 1.05 1i1nA1 PHE 28 H 0.23 0.41 -0.33 -0.55 8.34 8.11 1i1nA1 PHE 28 HA -0.03 0.00 0.32 -0.75 4.62 4.16 1i1nA1 PHE 28 HB2 -0.03 0.04 -0.00 -0.04 3.15 3.12 1i1nA1 PHE 28 HB3 -0.02 0.12 0.13 -0.04 3.06 3.26 1i1nA1 PHE 28 HD2 -0.09 0.02 -0.10 -0.04 7.28 7.07 1i1nA1 PHE 28 HE2 -0.27 0.02 -0.17 -0.04 7.38 6.92 1i1nA1 PHE 28 HZ -1.09 -0.02 -0.08 -0.04 7.32 6.08 1i1nA1 GLU 29 H 0.13 0.60 -0.14 -0.55 8.60 8.64 1i1nA1 GLU 29 HA -0.16 -0.01 0.38 -0.75 4.29 3.75 1i1nA1 GLU 29 HB2 0.05 0.12 0.12 -0.04 2.09 2.34 1i1nA1 GLU 29 HB3 0.01 -0.02 -0.03 -0.04 1.99 1.92 1i1nA1 GLU 29 HG2 0.17 0.15 0.04 -0.04 2.34 2.65 1i1nA1 GLU 29 HG3 0.08 -0.03 -0.02 -0.04 2.34 2.33 1i1nA1 VAL 30 H 0.00 0.54 -0.17 -0.55 8.24 8.05 1i1nA1 VAL 30 HA -0.02 0.05 0.34 -0.75 4.13 3.74 1i1nA1 VAL 30 HB 0.01 0.01 0.10 -0.04 2.12 2.19 1i1nA1 VAL 30 HG13 -0.01 -0.00 -0.17 -0.04 0.97 0.75 1i1nA1 VAL 30 HG23 -0.01 0.04 -0.12 -0.04 0.95 0.82 1i1nA1 MET 31 H -0.05 0.61 -0.16 -0.55 8.47 8.33 1i1nA1 MET 31 HA -0.01 0.04 0.39 -0.75 4.52 4.20 1i1nA1 MET 31 HB2 -0.11 0.10 0.08 -0.04 2.15 2.19 1i1nA1 MET 31 HB3 -0.05 -0.07 -0.04 -0.04 2.03 1.83 1i1nA1 MET 31 HG2 -0.00 -0.05 -0.07 -0.04 2.63 2.47 1i1nA1 MET 31 HG3 0.00 0.10 -0.01 -0.04 2.56 2.61 1i1nA1 MET 31 HE3 0.01 -0.01 -0.07 -0.04 2.10 1.98 1i1nA1 LEU 32 H -0.25 0.55 -0.23 -0.55 8.37 7.89 1i1nA1 LEU 32 HA -0.11 -0.06 0.32 -0.75 4.35 3.74 1i1nA1 LEU 32 HB2 -0.71 0.08 0.08 -0.04 1.64 1.04 1i1nA1 LEU 32 HB3 -0.26 0.12 0.07 -0.04 1.64 1.53 1i1nA1 LEU 32 HG -0.05 -0.01 -0.10 -0.04 1.64 1.43 1i1nA1 LEU 32 HD13 -0.15 -0.03 -0.01 -0.04 0.93 0.69 1i1nA1 LEU 32 HD23 -0.15 -0.01 -0.06 -0.04 0.89 0.63 1i1nA1 ALA 33 H -0.04 0.46 -0.42 -0.55 8.40 7.85 1i1nA1 ALA 33 HA 0.01 0.01 0.50 -0.75 4.34 4.11 1i1nA1 ALA 33 HB3 -0.01 0.00 0.07 -0.04 1.41 1.44 1i1nA1 THR 34 H 0.06 0.38 -0.66 -0.55 8.28 7.52 1i1nA1 THR 34 HA 0.04 0.14 0.83 -0.75 4.39 4.65 1i1nA1 THR 34 HB -0.03 -0.01 0.15 -0.04 4.32 4.38 1i1nA1 THR 34 HG23 -0.15 -0.02 -0.12 -0.04 1.22 0.89 1i1nA1 ASP 35 H -0.02 0.24 -0.10 -0.55 8.40 7.98 1i1nA1 ASP 35 HA -1.38 0.02 0.41 -0.75 4.63 2.93 1i1nA1 ASP 35 HB2 -0.14 0.14 0.10 -0.04 2.71 2.77 1i1nA1 ASP 35 HB3 -0.24 0.00 0.11 -0.04 2.70 2.53 1i1nA1 ARG 36 H -0.12 0.17 0.21 -0.55 8.46 8.16 1i1nA1 ARG 36 HA 0.16 0.10 0.38 -0.75 4.34 4.23 1i1nA1 ARG 36 HB2 0.22 -0.02 0.09 -0.04 1.90 2.15 1i1nA1 ARG 36 HB3 0.04 0.02 0.13 -0.04 1.80 1.95 1i1nA1 ARG 36 HG2 0.11 -0.06 0.04 -0.04 1.67 1.73 1i1nA1 ARG 36 HG3 0.25 0.07 0.10 -0.04 1.67 2.04 1i1nA1 ARG 36 HD2 0.15 -0.10 0.04 -0.04 3.22 3.27 1i1nA1 ARG 36 HD3 0.24 0.01 0.12 -0.04 3.22 3.55 1i1nA1 SER 37 H -0.08 0.02 -0.38 -0.55 8.46 7.47 1i1nA1 SER 37 HA -0.21 0.18 0.39 -0.75 4.49 4.09 1i1nA1 SER 37 HB2 -0.17 0.06 0.05 -0.04 3.95 3.86 1i1nA1 SER 37 HB3 -0.09 -0.10 0.05 -0.04 3.93 3.76 1i1nA1 HIS 38 H -0.20 0.35 -0.38 -0.55 8.41 7.63 1i1nA1 HIS 38 HA -0.20 0.11 0.49 -0.75 4.63 4.28 1i1nA1 HIS 38 HB2 -0.54 0.05 -0.05 -0.04 3.26 2.68 1i1nA1 HIS 38 HB3 -0.50 0.11 0.05 -0.04 3.20 2.81 1i1nA1 HIS 38 HD2 -0.12 -0.01 -0.13 -0.04 6.97 6.67 1i1nA1 HIS 38 HE1 -0.04 -0.01 0.05 -0.04 7.75 7.70 1i1nA1 TYR 39 H 0.09 0.29 -0.35 -0.55 8.29 7.77 1i1nA1 TYR 39 HA -0.01 0.24 0.95 -0.75 4.56 4.98 1i1nA1 TYR 39 HB2 -0.02 0.04 0.00 -0.04 3.06 3.03 1i1nA1 TYR 39 HB3 -0.03 -0.16 0.05 -0.04 2.98 2.79 1i1nA1 TYR 39 HD2 -0.03 0.16 -0.17 -0.04 7.15 7.07 1i1nA1 TYR 39 HE2 -0.02 0.03 -0.25 -0.04 6.85 6.58 1i1nA1 ALA 40 H 0.00 0.48 0.03 -0.55 8.40 8.36 1i1nA1 ALA 40 HA -0.00 0.08 0.87 -0.75 4.34 4.54 1i1nA1 ALA 40 HB3 -0.03 0.01 -0.02 -0.04 1.41 1.33 1i1nA1 LYS 41 H -0.03 0.15 0.08 -0.55 8.42 8.06 1i1nA1 LYS 41 HA -0.06 0.16 0.44 -0.75 4.32 4.10 1i1nA1 LYS 41 HB2 -0.04 -0.03 0.09 -0.04 1.87 1.85 1i1nA1 LYS 41 HB3 -0.04 -0.01 0.02 -0.04 1.79 1.71 1i1nA1 LYS 41 HG2 -0.04 0.06 -0.03 -0.04 1.46 1.41 1i1nA1 LYS 41 HG3 -0.03 0.01 -0.00 -0.04 1.46 1.40 1i1nA1 LYS 41 HD2 -0.04 -0.03 -0.01 -0.04 1.69 1.57 1i1nA1 LYS 41 HD3 -0.04 -0.02 -0.02 -0.04 1.68 1.57 1i1nA1 LYS 41 HE2 -0.03 0.03 -0.03 -0.04 2.99 2.92 1i1nA1 LYS 41 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.92 1i1nA1 CYS 42 H -0.05 0.12 -0.08 -0.55 8.50 7.94 1i1nA1 CYS 42 HA -0.06 0.20 0.99 -0.75 4.58 4.95 1i1nA1 CYS 42 HB2 -0.04 -0.01 0.03 -0.04 2.97 2.91 1i1nA1 CYS 42 HB3 -0.03 -0.00 0.02 -0.04 2.97 2.91 1i1nA1 ASN 43 H -0.06 0.13 0.11 -0.55 8.53 8.16 1i1nA1 ASN 43 HA -0.07 -0.00 0.32 -0.75 4.76 4.26 1i1nA1 ASN 43 HB2 -0.03 0.14 -0.08 -0.04 2.88 2.87 1i1nA1 ASN 43 HB3 -0.02 -0.05 0.15 -0.04 2.79 2.82 1i1nA1 ASN 43 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.96 1i1nA1 ASN 43 HD22 -0.02 0.04 -0.13 -0.04 7.74 7.58 1i1nA1 PRO 44 HA -0.14 0.18 0.35 -0.51 4.44 4.32 1i1nA1 PRO 44 HB2 -0.57 -0.17 -0.29 -0.04 2.28 1.20 1i1nA1 PRO 44 HB3 -0.26 0.32 -0.15 -0.04 2.02 1.88 1i1nA1 PRO 44 HG2 -1.27 -0.07 -0.07 -0.04 2.03 0.58 1i1nA1 PRO 44 HG3 -0.50 0.10 -0.05 -0.04 2.03 1.54 1i1nA1 PRO 44 HD2 -0.23 0.00 0.06 -0.04 3.68 3.48 1i1nA1 PRO 44 HD3 -0.20 0.21 -0.34 -0.04 3.65 3.28 1i1nA1 TYR 45 H -0.22 0.07 -0.34 -0.55 8.29 7.25 1i1nA1 TYR 45 HA 0.04 0.24 0.78 -0.75 4.56 4.86 1i1nA1 TYR 45 HB2 0.01 0.19 -0.11 -0.04 3.06 3.11 1i1nA1 TYR 45 HB3 0.01 -0.06 -0.06 -0.04 2.98 2.83 1i1nA1 TYR 45 HD2 0.08 0.17 -0.32 -0.04 7.15 7.05 1i1nA1 TYR 45 HE2 0.04 0.00 -0.02 -0.04 6.85 6.83 1i1nA1 MET 46 H 0.02 0.38 -0.33 -0.55 8.47 8.00 1i1nA1 MET 46 HA 0.06 -0.02 0.60 -0.75 4.52 4.40 1i1nA1 MET 46 HB2 0.01 -0.05 0.08 -0.04 2.15 2.15 1i1nA1 MET 46 HB3 0.01 0.15 0.05 -0.04 2.03 2.20 1i1nA1 MET 46 HG2 0.04 0.00 -0.10 -0.04 2.63 2.52 1i1nA1 MET 46 HG3 0.04 -0.04 0.03 -0.04 2.56 2.55 1i1nA1 MET 46 HE3 0.01 0.02 -0.07 -0.04 2.10 2.02 1i1nA1 ASP 47 H 0.06 0.06 0.12 -0.55 8.40 8.09 1i1nA1 ASP 47 HA 0.03 0.16 0.67 -0.75 4.63 4.74 1i1nA1 ASP 47 HB2 0.03 0.08 -0.13 -0.04 2.71 2.66 1i1nA1 ASP 47 HB3 0.10 -0.05 0.18 -0.04 2.70 2.88 1i1nA1 SER 48 H 0.00 0.72 -0.19 -0.55 8.46 8.45 1i1nA1 SER 48 HA 0.02 0.04 0.54 -0.75 4.49 4.33 1i1nA1 SER 48 HB2 0.02 0.07 0.07 -0.04 3.95 4.07 1i1nA1 SER 48 HB3 0.06 0.05 -0.08 -0.04 3.93 3.92 1i1nA1 PRO 49 HA -0.07 0.34 0.41 -0.51 4.44 4.61 1i1nA1 PRO 49 HB2 -0.03 -0.01 -0.07 -0.04 2.28 2.14 1i1nA1 PRO 49 HB3 -0.05 0.03 -0.04 -0.04 2.02 1.92 1i1nA1 PRO 49 HG2 -0.05 0.07 0.05 -0.04 2.03 2.07 1i1nA1 PRO 49 HG3 -0.12 -0.15 0.09 -0.04 2.03 1.81 1i1nA1 PRO 49 HD2 -0.01 0.13 0.18 -0.04 3.68 3.94 1i1nA1 PRO 49 HD3 -0.02 0.09 0.22 -0.04 3.65 3.90 1i1nA1 GLN 50 H -0.03 0.46 0.29 -0.55 8.47 8.65 1i1nA1 GLN 50 HA -0.02 0.13 0.87 -0.75 4.36 4.59 1i1nA1 GLN 50 HB2 -0.02 -0.08 0.09 -0.04 2.15 2.10 1i1nA1 GLN 50 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.02 1i1nA1 GLN 50 HG2 -0.02 0.08 -0.15 -0.04 2.40 2.26 1i1nA1 GLN 50 HG3 -0.03 0.17 -0.05 -0.04 2.39 2.44 1i1nA1 GLN 50 HE21 -0.01 -0.10 -0.04 -0.04 6.97 6.77 1i1nA1 GLN 50 HE22 -0.02 -0.07 -0.03 -0.04 7.69 7.53 1i1nA1 SER 51 H -0.02 0.13 0.15 -0.55 8.46 8.18 1i1nA1 SER 51 HA -0.01 0.19 0.65 -0.75 4.49 4.56 1i1nA1 SER 51 HB2 -0.02 0.06 0.12 -0.04 3.95 4.07 1i1nA1 SER 51 HB3 -0.03 0.01 0.16 -0.04 3.93 4.03 1i1nA1 ILE 52 H -0.02 0.56 0.28 -0.55 8.25 8.51 1i1nA1 ILE 52 HA -0.02 0.18 0.83 -0.75 4.18 4.42 1i1nA1 ILE 52 HB 0.03 0.02 0.13 -0.04 1.89 2.02 1i1nA1 ILE 52 HG12 0.01 -0.01 -0.53 -0.04 1.49 0.92 1i1nA1 ILE 52 HG13 0.04 0.13 -0.31 -0.04 1.21 1.02 1i1nA1 ILE 52 HG23 0.02 0.00 -0.06 -0.04 0.93 0.85 1i1nA1 ILE 52 HD13 0.02 -0.01 -0.21 -0.04 0.88 0.64 1i1nA1 GLY 53 H -0.09 0.02 0.03 -0.55 8.43 7.84 1i1nA1 GLY 53 HA2 -0.30 0.01 0.36 -0.51 4.01 3.56 1i1nA1 GLY 53 HA3 -0.47 0.19 0.55 -0.51 4.01 3.76 1i1nA1 PHE 54 H -1.22 0.16 0.16 -0.55 8.34 6.88 1i1nA1 PHE 54 HA -1.71 0.05 0.33 -0.75 4.62 2.54 1i1nA1 PHE 54 HB2 -0.40 0.17 -0.11 -0.04 3.15 2.77 1i1nA1 PHE 54 HB3 -0.74 -0.01 0.13 -0.04 3.06 2.39 1i1nA1 PHE 54 HD2 -1.58 0.13 -0.16 -0.04 7.28 5.62 1i1nA1 PHE 54 HE2 -0.26 0.09 -0.05 -0.04 7.38 7.12 1i1nA1 PHE 54 HZ -0.20 0.06 -0.04 -0.04 7.32 7.10 1i1nA1 GLN 55 H -0.07 -0.03 -0.28 -0.55 8.47 7.55 1i1nA1 GLN 55 HA 0.07 -0.02 0.25 -0.75 4.36 3.91 1i1nA1 GLN 55 HB2 0.22 0.25 0.08 -0.04 2.15 2.66 1i1nA1 GLN 55 HB3 0.13 -0.02 0.26 -0.04 2.02 2.34 1i1nA1 GLN 55 HG2 0.21 -0.11 0.03 -0.04 2.40 2.49 1i1nA1 GLN 55 HG3 0.44 0.06 -0.08 -0.04 2.39 2.77 1i1nA1 GLN 55 HE21 0.10 -0.03 0.08 -0.04 6.97 7.08 1i1nA1 GLN 55 HE22 0.20 0.52 0.16 -0.04 7.69 8.53 1i1nA1 ALA 56 H 0.01 0.38 -0.34 -0.55 8.40 7.91 1i1nA1 ALA 56 HA 0.05 0.19 0.85 -0.75 4.34 4.68 1i1nA1 ALA 56 HB3 0.05 0.03 -0.04 -0.04 1.41 1.41 1i1nA1 THR 57 H 0.03 0.28 0.17 -0.55 8.28 8.22 1i1nA1 THR 57 HA 0.00 0.10 0.92 -0.75 4.39 4.67 1i1nA1 THR 57 HB -0.01 0.11 -0.15 -0.04 4.32 4.22 1i1nA1 THR 57 HG23 0.01 -0.03 -0.43 -0.04 1.22 0.73 1i1nA1 ILE 58 H 0.00 0.59 0.27 -0.55 8.25 8.57 1i1nA1 ILE 58 HA 0.05 -0.05 0.70 -0.75 4.18 4.12 1i1nA1 ILE 58 HB 0.04 0.03 0.14 -0.04 1.89 2.05 1i1nA1 ILE 58 HG12 0.10 0.26 -0.16 -0.04 1.49 1.66 1i1nA1 ILE 58 HG13 0.11 -0.18 0.08 -0.04 1.21 1.19 1i1nA1 ILE 58 HG23 0.01 0.06 0.13 -0.04 0.93 1.08 1i1nA1 ILE 58 HD13 0.08 0.02 -0.08 -0.04 0.88 0.86 1i1nA1 SER 59 H 0.05 0.05 0.14 -0.55 8.46 8.16 1i1nA1 SER 59 HA -0.15 0.04 0.34 -0.75 4.49 3.96 1i1nA1 SER 59 HB2 -0.47 -0.03 -0.01 -0.04 3.95 3.40 1i1nA1 SER 59 HB3 -0.33 -0.02 0.08 -0.04 3.93 3.61 1i1nA1 ALA 60 H -0.32 0.08 0.07 -0.55 8.40 7.68 1i1nA1 ALA 60 HA -0.21 0.32 0.13 -0.75 4.34 3.82 1i1nA1 ALA 60 HB3 -0.48 0.00 -0.08 -0.04 1.41 0.81 1i1nA1 PRO 61 HA -0.10 0.08 0.35 -0.51 4.44 4.25 1i1nA1 PRO 61 HB2 -0.04 -0.01 -0.01 -0.04 2.28 2.19 1i1nA1 PRO 61 HB3 -0.01 0.05 0.00 -0.04 2.02 2.02 1i1nA1 PRO 61 HG2 0.01 0.08 -0.04 -0.04 2.03 2.04 1i1nA1 PRO 61 HG3 0.02 0.11 0.07 -0.04 2.03 2.19 1i1nA1 PRO 61 HD2 -0.07 -0.08 0.15 -0.04 3.68 3.64 1i1nA1 PRO 61 HD3 -0.10 0.37 0.24 -0.04 3.65 4.12 1i1nA1 HIS 62 H -0.26 0.16 -0.28 -0.55 8.41 7.49 1i1nA1 HIS 62 HA -0.30 0.08 0.33 -0.75 4.63 3.99 1i1nA1 HIS 62 HB2 -0.54 0.07 0.01 -0.04 3.26 2.76 1i1nA1 HIS 62 HB3 -0.17 0.05 0.03 -0.04 3.20 3.07 1i1nA1 HIS 62 HD2 0.04 0.02 -0.22 -0.04 6.97 6.76 1i1nA1 HIS 62 HE1 0.01 0.12 -0.00 -0.04 7.75 7.83 1i1nA1 MET 63 H -0.65 0.32 -0.41 -0.55 8.47 7.18 1i1nA1 MET 63 HA 0.06 0.09 0.44 -0.75 4.52 4.36 1i1nA1 MET 63 HB2 -0.40 0.11 0.02 -0.04 2.15 1.85 1i1nA1 MET 63 HB3 -0.10 0.01 -0.00 -0.04 2.03 1.89 1i1nA1 MET 63 HG2 -0.52 -0.07 -0.00 -0.04 2.63 2.00 1i1nA1 MET 63 HG3 -0.32 0.02 0.04 -0.04 2.56 2.25 1i1nA1 MET 63 HE3 -0.15 -0.01 -0.03 -0.04 2.10 1.87 1i1nA1 HIS 64 H -0.30 0.35 -0.26 -0.55 8.41 7.65 1i1nA1 HIS 64 HA -0.07 0.03 0.42 -0.75 4.63 4.25 1i1nA1 HIS 64 HB2 -0.10 0.18 0.08 -0.04 3.26 3.39 1i1nA1 HIS 64 HB3 -0.10 -0.01 -0.07 -0.04 3.20 2.98 1i1nA1 HIS 64 HD2 -0.12 0.00 -0.12 -0.04 6.97 6.69 1i1nA1 HIS 64 HE1 -0.10 0.05 -0.10 -0.04 7.75 7.55 1i1nA1 ALA 65 H -0.05 0.47 -0.17 -0.55 8.40 8.10 1i1nA1 ALA 65 HA 0.06 -0.00 0.34 -0.75 4.34 3.98 1i1nA1 ALA 65 HB3 -0.06 0.04 -0.04 -0.04 1.41 1.31 1i1nA1 TYR 66 H -0.10 0.54 -0.18 -0.55 8.29 8.01 1i1nA1 TYR 66 HA 0.10 0.07 0.36 -0.75 4.56 4.34 1i1nA1 TYR 66 HB2 0.14 0.04 0.10 -0.04 3.06 3.30 1i1nA1 TYR 66 HB3 0.13 -0.03 -0.03 -0.04 2.98 3.01 1i1nA1 TYR 66 HD2 0.12 -0.03 -0.02 -0.04 7.15 7.17 1i1nA1 TYR 66 HE2 0.14 0.00 -0.05 -0.04 6.85 6.90 1i1nA1 ALA 67 H 0.23 0.44 -0.31 -0.55 8.40 8.21 1i1nA1 ALA 67 HA 0.26 0.02 0.34 -0.75 4.34 4.20 1i1nA1 ALA 67 HB3 0.17 0.02 0.05 -0.04 1.41 1.61 1i1nA1 LEU 68 H 0.16 0.53 -0.19 -0.55 8.37 8.32 1i1nA1 LEU 68 HA 0.14 0.05 0.33 -0.75 4.35 4.12 1i1nA1 LEU 68 HB2 0.12 0.07 0.11 -0.04 1.64 1.90 1i1nA1 LEU 68 HB3 0.11 -0.07 -0.05 -0.04 1.64 1.59 1i1nA1 LEU 68 HG 0.13 0.10 -0.01 -0.04 1.64 1.83 1i1nA1 LEU 68 HD13 0.04 -0.03 -0.15 -0.04 0.93 0.75 1i1nA1 LEU 68 HD23 0.22 -0.01 -0.16 -0.04 0.89 0.91 1i1nA1 GLU 69 H 0.18 0.61 -0.13 -0.55 8.60 8.71 1i1nA1 GLU 69 HA 0.24 -0.03 0.50 -0.75 4.29 4.25 1i1nA1 GLU 69 HB2 0.17 0.15 0.13 -0.04 2.09 2.51 1i1nA1 GLU 69 HB3 0.11 -0.05 0.05 -0.04 1.99 2.07 1i1nA1 GLU 69 HG2 0.15 0.19 0.11 -0.04 2.34 2.75 1i1nA1 GLU 69 HG3 0.14 0.13 0.07 -0.04 2.34 2.64 1i1nA1 LEU 70 H 0.16 0.55 -0.17 -0.55 8.37 8.37 1i1nA1 LEU 70 HA 0.10 0.03 0.44 -0.75 4.35 4.16 1i1nA1 LEU 70 HB2 0.15 0.10 0.10 -0.04 1.64 1.95 1i1nA1 LEU 70 HB3 0.10 -0.05 -0.02 -0.04 1.64 1.63 1i1nA1 LEU 70 HG 0.13 0.09 0.04 -0.04 1.64 1.86 1i1nA1 LEU 70 HD13 0.12 -0.03 -0.14 -0.04 0.93 0.84 1i1nA1 LEU 70 HD23 0.05 -0.01 -0.02 -0.04 0.89 0.87 1i1nA1 LEU 71 H 0.11 0.37 -0.37 -0.55 8.37 7.93 1i1nA1 LEU 71 HA 0.05 0.15 0.76 -0.75 4.35 4.55 1i1nA1 LEU 71 HB2 -0.07 0.11 0.01 -0.04 1.64 1.65 1i1nA1 LEU 71 HB3 -0.15 -0.07 0.07 -0.04 1.64 1.45 1i1nA1 LEU 71 HG 0.09 -0.02 -0.18 -0.04 1.64 1.49 1i1nA1 LEU 71 HD13 0.04 -0.01 -0.15 -0.04 0.93 0.77 1i1nA1 LEU 71 HD23 0.02 0.00 -0.06 -0.04 0.89 0.82 1i1nA1 PHE 72 H 0.22 0.31 -0.49 -0.55 8.34 7.82 1i1nA1 PHE 72 HA -0.00 0.08 0.29 -0.75 4.62 4.23 1i1nA1 PHE 72 HB2 0.03 0.11 0.20 -0.04 3.15 3.45 1i1nA1 PHE 72 HB3 0.03 -0.04 0.09 -0.04 3.06 3.09 1i1nA1 PHE 72 HD2 0.03 0.01 -0.22 -0.04 7.28 7.07 1i1nA1 PHE 72 HE2 0.03 -0.14 -0.04 -0.04 7.38 7.19 1i1nA1 PHE 72 HZ 0.03 -0.06 -0.01 -0.04 7.32 7.24 1i1nA1 ASP 73 H 0.25 0.14 -0.17 -0.55 8.40 8.07 1i1nA1 ASP 73 HA 0.22 0.07 0.38 -0.75 4.63 4.55 1i1nA1 ASP 73 HB2 0.13 0.04 0.02 -0.04 2.71 2.86 1i1nA1 ASP 73 HB3 0.13 0.03 0.02 -0.04 2.70 2.83 1i1nA1 GLN 74 H 0.06 0.14 -0.31 -0.55 8.47 7.81 1i1nA1 GLN 74 HA 0.14 0.11 0.54 -0.75 4.36 4.39 1i1nA1 GLN 74 HB2 -0.04 0.01 0.06 -0.04 2.15 2.15 1i1nA1 GLN 74 HB3 -0.03 0.00 -0.18 -0.04 2.02 1.77 1i1nA1 GLN 74 HG2 0.04 -0.03 0.21 -0.04 2.40 2.57 1i1nA1 GLN 74 HG3 0.07 0.14 0.10 -0.04 2.39 2.66 1i1nA1 GLN 74 HE21 0.07 -0.09 -0.03 -0.04 6.97 6.87 1i1nA1 GLN 74 HE22 0.07 0.22 -0.01 -0.04 7.69 7.92 1i1nA1 LEU 75 H -0.12 0.43 -0.34 -0.55 8.37 7.80 1i1nA1 LEU 75 HA -0.30 0.09 0.55 -0.75 4.35 3.93 1i1nA1 LEU 75 HB2 -0.25 0.06 0.01 -0.04 1.64 1.42 1i1nA1 LEU 75 HB3 -0.25 -0.08 0.03 -0.04 1.64 1.30 1i1nA1 LEU 75 HG -0.34 0.05 -0.13 -0.04 1.64 1.18 1i1nA1 LEU 75 HD13 -0.46 -0.03 -0.14 -0.04 0.93 0.25 1i1nA1 LEU 75 HD23 -0.61 0.00 -0.13 -0.04 0.89 0.11 1i1nA1 HIS 76 H -0.62 0.26 -0.66 -0.55 8.41 6.85 1i1nA1 HIS 76 HA -0.13 0.09 0.56 -0.75 4.63 4.41 1i1nA1 HIS 76 HB2 -0.03 -0.11 0.09 -0.04 3.26 3.17 1i1nA1 HIS 76 HB3 -0.04 0.07 0.04 -0.04 3.20 3.22 1i1nA1 HIS 76 HD2 -0.02 0.32 -0.30 -0.04 6.97 6.92 1i1nA1 HIS 76 HE1 -0.01 -0.03 0.07 -0.04 7.75 7.74 1i1nA1 GLU 77 H 0.07 0.03 0.12 -0.55 8.60 8.27 1i1nA1 GLU 77 HA -0.01 0.22 0.33 -0.75 4.29 4.08 1i1nA1 GLU 77 HB2 0.02 -0.02 0.11 -0.04 2.09 2.16 1i1nA1 GLU 77 HB3 0.05 -0.05 0.14 -0.04 1.99 2.09 1i1nA1 GLU 77 HG2 0.02 -0.06 -0.01 -0.04 2.34 2.24 1i1nA1 GLU 77 HG3 0.03 0.06 -0.22 -0.04 2.34 2.17 1i1nA1 GLY 78 H -0.01 0.60 0.27 -0.55 8.43 8.74 1i1nA1 GLY 78 HA2 0.01 0.10 -0.19 -0.51 4.01 3.41 1i1nA1 GLY 78 HA3 0.05 0.01 0.43 -0.51 4.01 3.99 1i1nA1 ALA 79 H -0.15 0.48 -0.24 -0.55 8.40 7.95 1i1nA1 ALA 79 HA -0.09 0.02 0.49 -0.75 4.34 4.01 1i1nA1 ALA 79 HB3 -0.66 -0.04 0.13 -0.04 1.41 0.79 1i1nA1 LYS 80 H -0.04 0.08 0.33 -0.55 8.42 8.24 1i1nA1 LYS 80 HA 0.05 0.38 1.09 -0.75 4.32 5.08 1i1nA1 LYS 80 HB2 0.00 0.06 0.13 -0.04 1.87 2.02 1i1nA1 LYS 80 HB3 0.01 -0.10 0.33 -0.04 1.79 1.99 1i1nA1 LYS 80 HG2 0.30 -0.15 -0.17 -0.04 1.46 1.40 1i1nA1 LYS 80 HG3 0.14 0.01 0.07 -0.04 1.46 1.64 1i1nA1 LYS 80 HD2 -0.21 0.18 0.11 -0.04 1.69 1.72 1i1nA1 LYS 80 HD3 -0.27 0.33 0.07 -0.04 1.68 1.77 1i1nA1 LYS 80 HE2 0.02 -0.09 0.01 -0.04 2.99 2.89 1i1nA1 LYS 80 HE3 -0.03 -0.05 0.03 -0.04 2.99 2.91 1i1nA1 ALA 81 H 0.12 0.66 0.46 -0.55 8.40 9.10 1i1nA1 ALA 81 HA 0.07 0.26 1.19 -0.75 4.34 5.11 1i1nA1 ALA 81 HB3 -0.06 -0.01 -0.06 -0.04 1.41 1.23 1i1nA1 LEU 82 H -0.10 0.62 0.40 -0.55 8.37 8.75 1i1nA1 LEU 82 HA -0.17 0.27 1.04 -0.75 4.35 4.73 1i1nA1 LEU 82 HB2 -1.69 0.08 -0.07 -0.04 1.64 -0.08 1i1nA1 LEU 82 HB3 -0.56 -0.01 0.19 -0.04 1.64 1.22 1i1nA1 LEU 82 HG -0.19 -0.08 -0.32 -0.04 1.64 1.01 1i1nA1 LEU 82 HD13 -0.16 0.06 -0.13 -0.04 0.93 0.67 1i1nA1 LEU 82 HD23 -0.25 -0.02 -0.11 -0.04 0.89 0.47 1i1nA1 ASP 83 H -0.04 0.76 0.34 -0.55 8.40 8.91 1i1nA1 ASP 83 HA 0.15 0.21 0.91 -0.75 4.63 5.15 1i1nA1 ASP 83 HB2 -0.16 0.07 -0.12 -0.04 2.71 2.46 1i1nA1 ASP 83 HB3 -0.10 -0.06 0.18 -0.04 2.70 2.69 1i1nA1 VAL 84 H 0.01 0.87 0.32 -0.55 8.24 8.89 1i1nA1 VAL 84 HA -0.07 0.01 0.75 -0.75 4.13 4.07 1i1nA1 VAL 84 HB -0.09 0.03 0.24 -0.04 2.12 2.27 1i1nA1 VAL 84 HG13 -0.08 -0.02 -0.08 -0.04 0.97 0.74 1i1nA1 VAL 84 HG23 -0.07 0.03 -0.05 -0.04 0.95 0.82 1i1nA1 GLY 85 H -0.07 0.55 0.45 -0.55 8.43 8.81 1i1nA1 GLY 85 HA2 -0.08 -0.12 0.51 -0.51 4.01 3.82 1i1nA1 GLY 85 HA3 -0.05 0.10 0.64 -0.51 4.01 4.18 1i1nA1 SER 86 H -0.06 0.44 0.05 -0.55 8.46 8.34 1i1nA1 SER 86 HA -0.06 0.08 0.18 -0.75 4.49 3.94 1i1nA1 SER 86 HB2 -0.08 -0.03 -0.06 -0.04 3.95 3.73 1i1nA1 SER 86 HB3 -0.08 0.10 0.10 -0.04 3.93 4.01 1i1nA1 GLY 87 H -0.03 -0.03 -0.39 -0.55 8.43 7.43 1i1nA1 GLY 87 HA2 -0.02 -0.01 0.22 -0.51 4.01 3.70 1i1nA1 GLY 87 HA3 0.00 0.07 0.29 -0.51 4.01 3.85 1i1nA1 SER 88 H 0.01 0.12 0.22 -0.55 8.46 8.26 1i1nA1 SER 88 HA 0.05 0.14 0.46 -0.75 4.49 4.38 1i1nA1 SER 88 HB2 0.17 0.21 0.21 -0.04 3.95 4.49 1i1nA1 SER 88 HB3 0.06 0.00 0.18 -0.04 3.93 4.13 1i1nA1 GLY 89 H -0.05 0.55 -0.14 -0.55 8.43 8.25 1i1nA1 GLY 89 HA2 -0.08 -0.03 0.20 -0.51 4.01 3.59 1i1nA1 GLY 89 HA3 0.03 0.24 0.54 -0.51 4.01 4.32 1i1nA1 ILE 90 H -0.25 0.07 -0.23 -0.55 8.25 7.29 1i1nA1 ILE 90 HA -1.27 0.17 0.22 -0.75 4.18 2.55 1i1nA1 ILE 90 HB -0.69 0.06 -0.01 -0.04 1.89 1.21 1i1nA1 ILE 90 HG12 -0.57 -0.02 -0.21 -0.04 1.49 0.65 1i1nA1 ILE 90 HG13 -1.08 0.05 -0.08 -0.04 1.21 0.06 1i1nA1 ILE 90 HG23 -0.47 0.00 -0.04 -0.04 0.93 0.38 1i1nA1 ILE 90 HD13 -0.13 0.04 -0.10 -0.04 0.88 0.65 1i1nA1 LEU 91 H -0.46 0.11 -0.11 -0.55 8.37 7.36 1i1nA1 LEU 91 HA -0.57 0.13 0.41 -0.75 4.35 3.57 1i1nA1 LEU 91 HB2 -0.56 -0.01 0.03 -0.04 1.64 1.06 1i1nA1 LEU 91 HB3 -0.55 0.02 -0.07 -0.04 1.64 0.99 1i1nA1 LEU 91 HG -1.52 0.02 -0.10 -0.04 1.64 -0.01 1i1nA1 LEU 91 HD13 -0.30 0.00 -0.01 -0.04 0.93 0.58 1i1nA1 LEU 91 HD23 -0.77 0.01 -0.10 -0.04 0.89 -0.01 1i1nA1 THR 92 H -0.35 0.06 -0.49 -0.55 8.28 6.95 1i1nA1 THR 92 HA -0.30 0.07 0.28 -0.75 4.39 3.68 1i1nA1 THR 92 HB -0.12 0.23 0.02 -0.04 4.32 4.41 1i1nA1 THR 92 HG23 -0.06 0.02 -0.18 -0.04 1.22 0.95 1i1nA1 ALA 93 H -0.23 0.41 -0.22 -0.55 8.40 7.82 1i1nA1 ALA 93 HA -0.05 0.06 0.33 -0.75 4.34 3.93 1i1nA1 ALA 93 HB3 -0.08 0.04 0.02 -0.04 1.41 1.34 1i1nA1 CYS 94 H -0.25 0.39 -0.23 -0.55 8.50 7.86 1i1nA1 CYS 94 HA -0.06 0.07 0.30 -0.75 4.58 4.14 1i1nA1 CYS 94 HB2 -0.23 0.04 0.10 -0.04 2.97 2.85 1i1nA1 CYS 94 HB3 -0.02 -0.04 -0.12 -0.04 2.97 2.76 1i1nA1 PHE 95 H -0.05 0.61 -0.26 -0.55 8.34 8.08 1i1nA1 PHE 95 HA -0.08 0.00 0.30 -0.75 4.62 4.08 1i1nA1 PHE 95 HB2 -0.08 0.12 0.05 -0.04 3.15 3.19 1i1nA1 PHE 95 HB3 -0.06 0.01 -0.14 -0.04 3.06 2.82 1i1nA1 PHE 95 HD2 -0.08 -0.05 -0.22 -0.04 7.28 6.89 1i1nA1 PHE 95 HE2 -0.06 -0.02 -0.19 -0.04 7.38 7.07 1i1nA1 PHE 95 HZ -0.14 -0.04 -0.15 -0.04 7.32 6.96 1i1nA1 ALA 96 H 0.05 0.42 -0.35 -0.55 8.40 7.97 1i1nA1 ALA 96 HA 0.03 0.09 0.23 -0.75 4.34 3.93 1i1nA1 ALA 96 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 1i1nA1 ARG 97 H 0.01 0.45 -0.28 -0.55 8.46 8.08 1i1nA1 ARG 97 HA -0.01 -0.00 0.37 -0.75 4.34 3.95 1i1nA1 ARG 97 HB2 -0.01 0.11 0.09 -0.04 1.90 2.05 1i1nA1 ARG 97 HB3 -0.01 -0.09 -0.01 -0.04 1.80 1.64 1i1nA1 ARG 97 HG2 -0.01 -0.07 -0.06 -0.04 1.67 1.50 1i1nA1 ARG 97 HG3 -0.01 0.17 -0.03 -0.04 1.67 1.76 1i1nA1 ARG 97 HD2 -0.02 0.01 -0.17 -0.04 3.22 3.00 1i1nA1 ARG 97 HD3 -0.01 -0.05 -0.07 -0.04 3.22 3.05 1i1nA1 MET 98 H 0.00 0.42 -0.27 -0.55 8.47 8.08 1i1nA1 MET 98 HA -0.07 -0.07 0.40 -0.75 4.52 4.03 1i1nA1 MET 98 HB2 -0.07 0.10 0.13 -0.04 2.15 2.27 1i1nA1 MET 98 HB3 -0.16 0.16 0.00 -0.04 2.03 1.99 1i1nA1 MET 98 HG2 0.01 0.14 -0.05 -0.04 2.63 2.69 1i1nA1 MET 98 HG3 -0.01 -0.08 -0.10 -0.04 2.56 2.33 1i1nA1 MET 98 HE3 -0.23 0.03 -0.06 -0.04 2.10 1.80 1i1nA1 VAL 99 H -0.05 0.57 -0.16 -0.55 8.24 8.05 1i1nA1 VAL 99 HA -0.10 0.17 0.10 -0.75 4.13 3.55 1i1nA1 VAL 99 HB -0.08 -0.12 0.13 -0.04 2.12 2.01 1i1nA1 VAL 99 HG13 -0.15 0.01 -0.17 -0.04 0.97 0.61 1i1nA1 VAL 99 HG23 -0.02 0.08 -0.20 -0.04 0.95 0.77 1i1nA1 GLY 100 H -0.03 0.23 -0.78 -0.55 8.43 7.31 1i1nA1 GLY 100 HA2 -0.01 0.06 0.28 -0.51 4.01 3.83 1i1nA1 GLY 100 HA3 -0.01 -0.08 0.35 -0.51 4.01 3.75 1i1nA1 CYS 101 H -0.00 0.07 0.16 -0.55 8.50 8.18 1i1nA1 CYS 101 HA -0.00 0.10 0.37 -0.75 4.58 4.30 1i1nA1 CYS 101 HB2 0.00 -0.05 0.11 -0.04 2.97 2.99 1i1nA1 CYS 101 HB3 0.00 0.04 0.06 -0.04 2.97 3.02 1i1nA1 THR 102 H 0.00 -0.02 -0.17 -0.55 8.28 7.54 1i1nA1 THR 102 HA 0.00 0.21 0.80 -0.75 4.39 4.66 1i1nA1 THR 102 HB 0.01 0.03 0.15 -0.04 4.32 4.47 1i1nA1 THR 102 HG23 0.01 -0.03 -0.03 -0.04 1.22 1.12 1i1nA1 GLY 103 H -0.01 0.31 -0.30 -0.55 8.43 7.89 1i1nA1 GLY 103 HA2 -0.01 0.21 0.66 -0.51 4.01 4.36 1i1nA1 GLY 103 HA3 -0.02 0.01 0.28 -0.51 4.01 3.76 1i1nA1 LYS 104 H 0.01 0.53 0.32 -0.55 8.42 8.72 1i1nA1 LYS 104 HA 0.02 0.26 0.98 -0.75 4.32 4.84 1i1nA1 LYS 104 HB2 0.04 -0.06 0.08 -0.04 1.87 1.88 1i1nA1 LYS 104 HB3 0.05 -0.03 -0.00 -0.04 1.79 1.77 1i1nA1 LYS 104 HG2 0.02 0.15 -0.09 -0.04 1.46 1.50 1i1nA1 LYS 104 HG3 0.02 0.01 -0.44 -0.04 1.46 1.01 1i1nA1 LYS 104 HD2 0.02 -0.04 -0.05 -0.04 1.69 1.58 1i1nA1 LYS 104 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.59 1i1nA1 LYS 104 HE2 0.02 0.05 -0.06 -0.04 2.99 2.96 1i1nA1 LYS 104 HE3 0.01 0.02 -0.08 -0.04 2.99 2.91 1i1nA1 VAL 105 H 0.04 0.77 0.37 -0.55 8.24 8.88 1i1nA1 VAL 105 HA 0.10 0.22 1.09 -0.75 4.13 4.78 1i1nA1 VAL 105 HB 0.10 0.01 -0.23 -0.04 2.12 1.96 1i1nA1 VAL 105 HG13 0.03 0.08 0.03 -0.04 0.97 1.06 1i1nA1 VAL 105 HG23 0.14 -0.05 -0.20 -0.04 0.95 0.79 1i1nA1 ILE 106 H 0.06 0.65 0.38 -0.55 8.25 8.79 1i1nA1 ILE 106 HA -0.03 0.25 1.05 -0.75 4.18 4.69 1i1nA1 ILE 106 HB 0.06 0.00 0.13 -0.04 1.89 2.04 1i1nA1 ILE 106 HG12 0.27 -0.07 -0.10 -0.04 1.49 1.55 1i1nA1 ILE 106 HG13 0.06 0.03 -0.08 -0.04 1.21 1.18 1i1nA1 ILE 106 HG23 -0.35 -0.05 -0.27 -0.04 0.93 0.21 1i1nA1 ILE 106 HD13 0.23 -0.01 -0.35 -0.04 0.88 0.70 1i1nA1 GLY 107 H -0.09 0.78 0.41 -0.55 8.43 8.98 1i1nA1 GLY 107 HA2 -0.09 0.22 1.10 -0.51 4.01 4.73 1i1nA1 GLY 107 HA3 -0.09 -0.04 0.41 -0.51 4.01 3.78 1i1nA1 ILE 108 H -0.09 0.61 0.37 -0.55 8.25 8.59 1i1nA1 ILE 108 HA -0.12 0.41 1.07 -0.75 4.18 4.79 1i1nA1 ILE 108 HB -0.20 0.07 -0.24 -0.04 1.89 1.48 1i1nA1 ILE 108 HG12 -0.05 -0.09 -0.36 -0.04 1.49 0.95 1i1nA1 ILE 108 HG13 -0.08 0.13 -0.22 -0.04 1.21 1.01 1i1nA1 ILE 108 HG23 -0.07 -0.02 -0.06 -0.04 0.93 0.75 1i1nA1 ILE 108 HD13 0.02 -0.03 -0.40 -0.04 0.88 0.43 1i1nA1 ASP 109 H -0.06 0.71 0.41 -0.55 8.40 8.91 1i1nA1 ASP 109 HA -0.06 0.04 0.88 -0.75 4.63 4.73 1i1nA1 ASP 109 HB2 -0.05 -0.03 -0.14 -0.04 2.71 2.45 1i1nA1 ASP 109 HB3 -0.04 0.10 0.00 -0.04 2.70 2.72 1i1nA1 HIS 110 H 0.08 0.15 0.23 -0.55 8.41 8.32 1i1nA1 HIS 110 HA -0.02 0.10 0.78 -0.75 4.63 4.74 1i1nA1 HIS 110 HB2 0.01 -0.03 0.15 -0.04 3.26 3.36 1i1nA1 HIS 110 HB3 0.00 0.04 0.09 -0.04 3.20 3.29 1i1nA1 HIS 110 HD2 -0.02 -0.14 0.09 -0.04 6.97 6.86 1i1nA1 HIS 110 HE1 0.05 0.10 -0.31 -0.04 7.75 7.55 1i1nA1 ILE 111 H 0.09 0.06 -0.20 -0.55 8.25 7.65 1i1nA1 ILE 111 HA -0.14 0.23 0.87 -0.75 4.18 4.39 1i1nA1 ILE 111 HB -0.25 -0.05 0.15 -0.04 1.89 1.70 1i1nA1 ILE 111 HG12 0.10 -0.11 0.01 -0.04 1.49 1.45 1i1nA1 ILE 111 HG13 -0.10 0.16 0.02 -0.04 1.21 1.24 1i1nA1 ILE 111 HG23 -0.77 -0.03 -0.04 -0.04 0.93 0.05 1i1nA1 ILE 111 HD13 -0.17 0.05 -0.07 -0.04 0.88 0.65 1i1nA1 LYS 112 H -0.10 0.29 0.12 -0.55 8.42 8.18 1i1nA1 LYS 112 HA -0.09 0.09 0.32 -0.75 4.32 3.88 1i1nA1 LYS 112 HB2 -0.04 0.07 0.12 -0.04 1.87 1.98 1i1nA1 LYS 112 HB3 -0.07 -0.01 0.13 -0.04 1.79 1.80 1i1nA1 LYS 112 HG2 -0.07 -0.01 -0.27 -0.04 1.46 1.07 1i1nA1 LYS 112 HG3 -0.04 0.02 0.02 -0.04 1.46 1.41 1i1nA1 LYS 112 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1i1nA1 LYS 112 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 1i1nA1 LYS 112 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1i1nA1 LYS 112 HE3 -0.01 0.03 -0.01 -0.04 2.99 2.97 1i1nA1 GLU 113 H -0.32 0.11 -0.14 -0.55 8.60 7.70 1i1nA1 GLU 113 HA -0.17 0.11 0.38 -0.75 4.29 3.86 1i1nA1 GLU 113 HB2 -1.23 -0.03 0.01 -0.04 2.09 0.80 1i1nA1 GLU 113 HB3 -0.23 0.07 -0.00 -0.04 1.99 1.79 1i1nA1 GLU 113 HG2 0.06 0.06 0.01 -0.04 2.34 2.43 1i1nA1 GLU 113 HG3 -0.08 0.02 0.02 -0.04 2.34 2.26 1i1nA1 LEU 114 H -0.53 0.11 -0.36 -0.55 8.37 7.05 1i1nA1 LEU 114 HA -0.18 0.13 0.43 -0.75 4.35 3.97 1i1nA1 LEU 114 HB2 -0.22 0.03 0.09 -0.04 1.64 1.50 1i1nA1 LEU 114 HB3 -0.11 0.08 -0.07 -0.04 1.64 1.49 1i1nA1 LEU 114 HG -0.64 -0.09 -0.06 -0.04 1.64 0.80 1i1nA1 LEU 114 HD13 -0.04 -0.02 -0.05 -0.04 0.93 0.78 1i1nA1 LEU 114 HD23 0.07 0.04 -0.13 -0.04 0.89 0.83 1i1nA1 VAL 115 H -0.15 0.38 -0.14 -0.55 8.24 7.78 1i1nA1 VAL 115 HA -0.07 0.05 0.32 -0.75 4.13 3.68 1i1nA1 VAL 115 HB -0.08 0.09 0.05 -0.04 2.12 2.15 1i1nA1 VAL 115 HG13 -0.06 -0.03 -0.34 -0.04 0.97 0.50 1i1nA1 VAL 115 HG23 -0.07 0.01 -0.15 -0.04 0.95 0.70 1i1nA1 ASP 116 H -0.10 0.54 -0.12 -0.55 8.40 8.18 1i1nA1 ASP 116 HA -0.05 0.04 0.37 -0.75 4.63 4.24 1i1nA1 ASP 116 HB2 -0.07 0.08 0.13 -0.04 2.71 2.80 1i1nA1 ASP 116 HB3 -0.04 -0.01 -0.00 -0.04 2.70 2.60 1i1nA1 ASP 117 H -0.08 0.46 -0.25 -0.55 8.40 7.98 1i1nA1 ASP 117 HA -0.04 0.00 0.44 -0.75 4.63 4.28 1i1nA1 ASP 117 HB2 -0.04 0.09 0.20 -0.04 2.71 2.92 1i1nA1 ASP 117 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.66 1i1nA1 SER 118 H -0.04 0.64 -0.12 -0.55 8.46 8.39 1i1nA1 SER 118 HA 0.02 0.17 0.42 -0.75 4.49 4.34 1i1nA1 SER 118 HB2 0.01 -0.13 -0.23 -0.04 3.95 3.56 1i1nA1 SER 118 HB3 -0.01 0.24 -0.10 -0.04 3.93 4.02 1i1nA1 VAL 119 H -0.04 0.50 -0.29 -0.55 8.24 7.86 1i1nA1 VAL 119 HA -0.03 0.01 0.42 -0.75 4.13 3.78 1i1nA1 VAL 119 HB -0.04 0.15 0.15 -0.04 2.12 2.34 1i1nA1 VAL 119 HG13 -0.03 -0.02 -0.10 -0.04 0.97 0.78 1i1nA1 VAL 119 HG23 -0.04 0.03 0.02 -0.04 0.95 0.92 1i1nA1 ASN 120 H -0.05 0.44 -0.13 -0.55 8.53 8.24 1i1nA1 ASN 120 HA -0.06 -0.01 0.42 -0.75 4.76 4.36 1i1nA1 ASN 120 HB2 -0.05 0.16 0.20 -0.04 2.88 3.15 1i1nA1 ASN 120 HB3 -0.06 -0.05 0.04 -0.04 2.79 2.68 1i1nA1 ASN 120 HD21 -0.03 -0.08 -0.03 -0.04 7.03 6.85 1i1nA1 ASN 120 HD22 -0.03 -0.02 -0.02 -0.04 7.74 7.62 1i1nA1 ASN 121 H -0.09 0.55 -0.13 -0.55 8.53 8.32 1i1nA1 ASN 121 HA -0.24 0.07 0.46 -0.75 4.76 4.29 1i1nA1 ASN 121 HB2 -0.09 0.10 0.21 -0.04 2.88 3.06 1i1nA1 ASN 121 HB3 -0.74 -0.06 -0.05 -0.04 2.79 1.90 1i1nA1 ASN 121 HD21 0.00 -0.15 -0.02 -0.04 7.03 6.82 1i1nA1 ASN 121 HD22 0.08 0.32 0.17 -0.04 7.74 8.27 1i1nA1 VAL 122 H -0.06 0.67 -0.08 -0.55 8.24 8.23 1i1nA1 VAL 122 HA -0.01 -0.01 0.39 -0.75 4.13 3.74 1i1nA1 VAL 122 HB -0.01 0.11 0.10 -0.04 2.12 2.27 1i1nA1 VAL 122 HG13 -0.00 -0.02 -0.16 -0.04 0.97 0.75 1i1nA1 VAL 122 HG23 0.12 0.02 -0.02 -0.04 0.95 1.03 1i1nA1 ARG 123 H -0.09 0.54 -0.29 -0.55 8.46 8.07 1i1nA1 ARG 123 HA -0.07 -0.07 0.24 -0.75 4.34 3.69 1i1nA1 ARG 123 HB2 -0.06 0.03 0.10 -0.04 1.90 1.93 1i1nA1 ARG 123 HB3 -0.07 0.12 0.11 -0.04 1.80 1.92 1i1nA1 ARG 123 HG2 -0.06 0.02 -0.16 -0.04 1.67 1.43 1i1nA1 ARG 123 HG3 -0.05 -0.09 0.08 -0.04 1.67 1.57 1i1nA1 ARG 123 HD2 -0.04 0.01 -0.02 -0.04 3.22 3.12 1i1nA1 ARG 123 HD3 -0.04 -0.04 -0.01 -0.04 3.22 3.09 1i1nA1 LYS 124 H -0.17 0.46 -0.31 -0.55 8.42 7.85 1i1nA1 LYS 124 HA -0.15 -0.01 0.46 -0.75 4.32 3.87 1i1nA1 LYS 124 HB2 -0.20 0.19 0.20 -0.04 1.87 2.01 1i1nA1 LYS 124 HB3 -0.13 -0.09 0.02 -0.04 1.79 1.55 1i1nA1 LYS 124 HG2 -0.05 -0.09 0.04 -0.04 1.46 1.32 1i1nA1 LYS 124 HG3 -0.09 -0.04 0.01 -0.04 1.46 1.31 1i1nA1 LYS 124 HD2 -0.05 -0.11 -0.03 -0.04 1.69 1.46 1i1nA1 LYS 124 HD3 -0.09 0.15 -0.12 -0.04 1.68 1.57 1i1nA1 LYS 124 HE2 -0.01 -0.07 -0.00 -0.04 2.99 2.87 1i1nA1 LYS 124 HE3 -0.05 -0.07 -0.03 -0.04 2.99 2.80 1i1nA1 ASP 125 H -0.34 0.32 -0.34 -0.55 8.40 7.50 1i1nA1 ASP 125 HA -0.94 -0.03 0.51 -0.75 4.63 3.41 1i1nA1 ASP 125 HB2 -0.27 0.01 0.08 -0.04 2.71 2.49 1i1nA1 ASP 125 HB3 -0.10 0.07 0.22 -0.04 2.70 2.86 1i1nA1 ASP 126 H -0.12 0.65 0.00 -0.55 8.40 8.39 1i1nA1 ASP 126 HA -0.08 0.16 0.62 -0.75 4.63 4.58 1i1nA1 ASP 126 HB2 -0.04 0.15 -0.15 -0.04 2.71 2.62 1i1nA1 ASP 126 HB3 -0.03 -0.04 0.09 -0.04 2.70 2.68 1i1nA1 PRO 127 HA -0.05 0.06 0.50 -0.51 4.44 4.44 1i1nA1 PRO 127 HB2 -0.03 -0.03 0.06 -0.04 2.28 2.23 1i1nA1 PRO 127 HB3 -0.05 0.12 0.18 -0.04 2.02 2.23 1i1nA1 PRO 127 HG2 -0.03 -0.06 0.07 -0.04 2.03 1.97 1i1nA1 PRO 127 HG3 -0.04 0.05 0.08 -0.04 2.03 2.09 1i1nA1 PRO 127 HD2 -0.06 0.07 0.18 -0.04 3.68 3.84 1i1nA1 PRO 127 HD3 -0.08 0.44 0.11 -0.04 3.65 4.08 1i1nA1 THR 128 H -0.03 0.17 -0.34 -0.55 8.28 7.53 1i1nA1 THR 128 HA -0.02 0.04 0.46 -0.75 4.39 4.12 1i1nA1 THR 128 HB -0.01 0.04 0.07 -0.04 4.32 4.37 1i1nA1 THR 128 HG23 -0.02 0.01 0.00 -0.04 1.22 1.18 1i1nA1 LEU 129 H -0.02 0.55 -0.31 -0.55 8.37 8.04 1i1nA1 LEU 129 HA -0.01 0.10 0.41 -0.75 4.35 4.09 1i1nA1 LEU 129 HB2 -0.02 0.17 0.07 -0.04 1.64 1.82 1i1nA1 LEU 129 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.51 1i1nA1 LEU 129 HG -0.01 -0.05 0.00 -0.04 1.64 1.54 1i1nA1 LEU 129 HD13 0.00 0.01 -0.01 -0.04 0.93 0.88 1i1nA1 LEU 129 HD23 -0.01 0.01 -0.09 -0.04 0.89 0.75 1i1nA1 LEU 130 H -0.02 0.28 -0.30 -0.55 8.37 7.79 1i1nA1 LEU 130 HA -0.01 0.24 0.74 -0.75 4.35 4.57 1i1nA1 LEU 130 HB2 -0.02 0.11 0.16 -0.04 1.64 1.85 1i1nA1 LEU 130 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.60 1i1nA1 LEU 130 HG -0.02 -0.05 -0.12 -0.04 1.64 1.41 1i1nA1 LEU 130 HD13 -0.03 0.01 0.01 -0.04 0.93 0.88 1i1nA1 LEU 130 HD23 -0.02 0.02 -0.06 -0.04 0.89 0.79 1i1nA1 SER 131 H -0.01 0.39 0.14 -0.55 8.46 8.44 1i1nA1 SER 131 HA -0.01 0.09 0.45 -0.75 4.49 4.26 1i1nA1 SER 131 HB2 -0.01 -0.01 0.10 -0.04 3.95 3.99 1i1nA1 SER 131 HB3 -0.01 -0.01 0.10 -0.04 3.93 3.97 1i1nA1 SER 132 H -0.01 0.28 -0.45 -0.55 8.46 7.73 1i1nA1 SER 132 HA -0.00 0.09 0.62 -0.75 4.49 4.44 1i1nA1 SER 132 HB2 -0.00 0.02 0.12 -0.04 3.95 4.05 1i1nA1 SER 132 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.95 1i1nA1 GLY 133 H -0.00 0.26 -0.41 -0.55 8.43 7.73 1i1nA1 GLY 133 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 1i1nA1 GLY 133 HA3 0.01 0.10 0.50 -0.51 4.01 4.10 1i1nA1 ARG 134 H 0.00 0.00 -0.29 -0.55 8.46 7.62 1i1nA1 ARG 134 HA 0.01 0.22 0.50 -0.75 4.34 4.31 1i1nA1 ARG 134 HB2 0.00 -0.05 0.14 -0.04 1.90 1.95 1i1nA1 ARG 134 HB3 0.00 -0.04 0.01 -0.04 1.80 1.73 1i1nA1 ARG 134 HG2 0.00 0.32 0.03 -0.04 1.67 1.99 1i1nA1 ARG 134 HG3 0.00 -0.05 -0.07 -0.04 1.67 1.51 1i1nA1 ARG 134 HD2 -0.00 -0.04 0.02 -0.04 3.22 3.15 1i1nA1 ARG 134 HD3 -0.00 -0.12 -0.04 -0.04 3.22 3.01 1i1nA1 VAL 135 H 0.00 0.41 0.02 -0.55 8.24 8.12 1i1nA1 VAL 135 HA 0.00 0.28 1.06 -0.75 4.13 4.72 1i1nA1 VAL 135 HB -0.01 -0.03 -0.16 -0.04 2.12 1.88 1i1nA1 VAL 135 HG13 -0.02 -0.04 -0.32 -0.04 0.97 0.55 1i1nA1 VAL 135 HG23 -0.01 -0.01 -0.22 -0.04 0.95 0.68 1i1nA1 GLN 136 H -0.01 0.54 0.32 -0.55 8.47 8.77 1i1nA1 GLN 136 HA -0.02 0.13 0.81 -0.75 4.36 4.52 1i1nA1 GLN 136 HB2 -0.00 0.06 0.15 -0.04 2.15 2.31 1i1nA1 GLN 136 HB3 -0.04 -0.09 -0.03 -0.04 2.02 1.82 1i1nA1 GLN 136 HG2 0.01 -0.02 0.00 -0.04 2.40 2.35 1i1nA1 GLN 136 HG3 0.02 0.16 -0.30 -0.04 2.39 2.23 1i1nA1 GLN 136 HE21 0.10 -0.02 -0.08 -0.04 6.97 6.92 1i1nA1 GLN 136 HE22 0.06 0.15 -0.11 -0.04 7.69 7.75 1i1nA1 LEU 137 H -0.05 0.27 0.11 -0.55 8.37 8.16 1i1nA1 LEU 137 HA -0.09 0.24 0.99 -0.75 4.35 4.73 1i1nA1 LEU 137 HB2 -0.05 0.01 0.07 -0.04 1.64 1.63 1i1nA1 LEU 137 HB3 -0.06 -0.03 -0.03 -0.04 1.64 1.48 1i1nA1 LEU 137 HG -0.04 0.00 -0.56 -0.04 1.64 1.00 1i1nA1 LEU 137 HD13 -0.02 -0.00 -0.27 -0.04 0.93 0.60 1i1nA1 LEU 137 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.74 1i1nA1 VAL 138 H -0.16 0.69 0.36 -0.55 8.24 8.58 1i1nA1 VAL 138 HA -0.08 0.21 1.04 -0.75 4.13 4.55 1i1nA1 VAL 138 HB -0.10 0.01 0.04 -0.04 2.12 2.03 1i1nA1 VAL 138 HG13 -0.20 0.02 -0.24 -0.04 0.97 0.50 1i1nA1 VAL 138 HG23 -0.51 0.01 -0.20 -0.04 0.95 0.21 1i1nA1 VAL 139 H -0.03 0.20 0.18 -0.55 8.24 8.04 1i1nA1 VAL 139 HA -0.03 0.32 0.96 -0.75 4.13 4.63 1i1nA1 VAL 139 HB -0.00 0.02 0.14 -0.04 2.12 2.23 1i1nA1 VAL 139 HG13 -0.00 -0.02 -0.14 -0.04 0.97 0.76 1i1nA1 VAL 139 HG23 -0.04 -0.00 -0.04 -0.04 0.95 0.82 1i1nA1 GLY 140 H 0.02 0.48 0.15 -0.55 8.43 8.54 1i1nA1 GLY 140 HA2 0.05 0.05 0.32 -0.51 4.01 3.91 1i1nA1 GLY 140 HA3 0.06 0.17 0.36 -0.51 4.01 4.09 1i1nA1 ASP 141 H 0.06 0.23 0.10 -0.55 8.40 8.24 1i1nA1 ASP 141 HA 0.04 0.05 0.65 -0.75 4.63 4.61 1i1nA1 ASP 141 HB2 0.06 0.04 0.14 -0.04 2.71 2.91 1i1nA1 ASP 141 HB3 0.04 0.06 0.20 -0.04 2.70 2.96 1i1nA1 GLY 142 H -0.07 0.18 0.15 -0.55 8.43 8.14 1i1nA1 GLY 142 HA2 -0.01 0.21 0.25 -0.51 4.01 3.95 1i1nA1 GLY 142 HA3 -0.07 0.03 0.28 -0.51 4.01 3.75 1i1nA1 ARG 143 H -0.03 0.04 -0.43 -0.55 8.46 7.49 1i1nA1 ARG 143 HA -0.04 0.13 0.43 -0.75 4.34 4.11 1i1nA1 ARG 143 HB2 -0.00 -0.02 -0.03 -0.04 1.90 1.80 1i1nA1 ARG 143 HB3 -0.02 0.03 0.05 -0.04 1.80 1.83 1i1nA1 ARG 143 HG2 -0.04 0.09 -0.01 -0.04 1.67 1.67 1i1nA1 ARG 143 HG3 -0.04 -0.11 -0.06 -0.04 1.67 1.41 1i1nA1 ARG 143 HD2 -0.00 0.03 -0.04 -0.04 3.22 3.16 1i1nA1 ARG 143 HD3 -0.01 0.10 -0.16 -0.04 3.22 3.11 1i1nA1 MET 144 H 0.01 0.41 -0.44 -0.55 8.47 7.90 1i1nA1 MET 144 HA 0.01 0.10 0.69 -0.75 4.52 4.56 1i1nA1 MET 144 HB2 0.03 0.16 0.03 -0.04 2.15 2.33 1i1nA1 MET 144 HB3 0.03 -0.01 0.08 -0.04 2.03 2.08 1i1nA1 MET 144 HG2 0.02 -0.11 -0.14 -0.04 2.63 2.36 1i1nA1 MET 144 HG3 0.02 -0.00 -0.02 -0.04 2.56 2.52 1i1nA1 MET 144 HE3 0.01 0.01 -0.00 -0.04 2.10 2.07 1i1nA1 GLY 145 H 0.01 0.41 -0.49 -0.55 8.43 7.81 1i1nA1 GLY 145 HA2 0.02 0.06 0.19 -0.51 4.01 3.77 1i1nA1 GLY 145 HA3 0.06 0.06 0.20 -0.51 4.01 3.83 1i1nA1 TYR 146 H 0.22 0.24 -0.12 -0.55 8.29 8.08 1i1nA1 TYR 146 HA 0.05 0.09 0.49 -0.75 4.56 4.44 1i1nA1 TYR 146 HB2 0.03 0.02 -0.33 -0.04 3.06 2.74 1i1nA1 TYR 146 HB3 0.17 0.06 0.01 -0.04 2.98 3.18 1i1nA1 TYR 146 HD2 0.10 0.07 -0.06 -0.04 7.15 7.21 1i1nA1 TYR 146 HE2 0.04 0.07 -0.10 -0.04 6.85 6.81 1i1nA1 ALA 147 H -0.04 0.23 -0.01 -0.55 8.40 8.03 1i1nA1 ALA 147 HA -0.01 0.11 0.36 -0.75 4.34 4.04 1i1nA1 ALA 147 HB3 -0.06 0.03 0.04 -0.04 1.41 1.38 1i1nA1 GLU 148 H -0.54 -0.01 -0.31 -0.55 8.60 7.19 1i1nA1 GLU 148 HA -0.19 0.07 0.31 -0.75 4.29 3.72 1i1nA1 GLU 148 HB2 -1.15 -0.05 -0.04 -0.04 2.09 0.82 1i1nA1 GLU 148 HB3 -0.22 0.07 -0.04 -0.04 1.99 1.76 1i1nA1 GLU 148 HG2 -0.24 0.00 -0.02 -0.04 2.34 2.04 1i1nA1 GLU 148 HG3 -0.17 0.04 0.01 -0.04 2.34 2.17 1i1nA1 GLU 149 H -0.13 0.17 -0.35 -0.55 8.60 7.75 1i1nA1 GLU 149 HA -0.05 0.26 0.90 -0.75 4.29 4.64 1i1nA1 GLU 149 HB2 0.45 -0.08 -0.05 -0.04 2.09 2.37 1i1nA1 GLU 149 HB3 0.13 0.06 0.05 -0.04 1.99 2.19 1i1nA1 GLU 149 HG2 0.18 -0.12 -0.36 -0.04 2.34 2.01 1i1nA1 GLU 149 HG3 0.33 -0.06 -0.12 -0.04 2.34 2.45 1i1nA1 ALA 150 H -0.15 0.15 -0.22 -0.55 8.40 7.63 1i1nA1 ALA 150 HA -1.07 0.04 0.32 -0.75 4.34 2.87 1i1nA1 ALA 150 HB3 -0.05 -0.02 0.05 -0.04 1.41 1.35 1i1nA1 PRO 151 HA -0.20 0.13 0.38 -0.51 4.44 4.24 1i1nA1 PRO 151 HB2 -0.04 0.01 -0.31 -0.04 2.28 1.90 1i1nA1 PRO 151 HB3 -0.05 0.04 -0.14 -0.04 2.02 1.83 1i1nA1 PRO 151 HG2 -0.08 0.00 -0.02 -0.04 2.03 1.89 1i1nA1 PRO 151 HG3 -0.05 -0.01 0.01 -0.04 2.03 1.94 1i1nA1 PRO 151 HD2 -0.11 0.11 0.37 -0.04 3.68 4.01 1i1nA1 PRO 151 HD3 -0.09 0.03 0.06 -0.04 3.65 3.61 1i1nA1 TYR 152 H 0.08 0.63 0.33 -0.55 8.29 8.79 1i1nA1 TYR 152 HA 0.01 0.24 1.02 -0.75 4.56 5.07 1i1nA1 TYR 152 HB2 0.02 -0.04 -0.07 -0.04 3.06 2.93 1i1nA1 TYR 152 HB3 0.01 0.08 0.02 -0.04 2.98 3.04 1i1nA1 TYR 152 HD2 0.03 0.05 -0.28 -0.04 7.15 6.91 1i1nA1 TYR 152 HE2 0.08 -0.06 -0.20 -0.04 6.85 6.63 1i1nA1 ASP 153 H 0.09 0.56 0.45 -0.55 8.40 8.94 1i1nA1 ASP 153 HA 0.06 0.05 0.65 -0.75 4.63 4.64 1i1nA1 ASP 153 HB2 -0.08 0.08 0.28 -0.04 2.71 2.95 1i1nA1 ASP 153 HB3 0.00 0.03 0.19 -0.04 2.70 2.89 1i1nA1 ALA 154 H 0.04 0.36 0.26 -0.55 8.40 8.52 1i1nA1 ALA 154 HA -0.01 0.29 1.04 -0.75 4.34 4.91 1i1nA1 ALA 154 HB3 -0.19 -0.01 -0.08 -0.04 1.41 1.08 1i1nA1 ILE 155 H 0.02 0.72 0.41 -0.55 8.25 8.86 1i1nA1 ILE 155 HA -0.03 0.21 1.08 -0.75 4.18 4.68 1i1nA1 ILE 155 HB 0.00 -0.04 0.11 -0.04 1.89 1.93 1i1nA1 ILE 155 HG12 -0.17 0.00 -0.07 -0.04 1.49 1.22 1i1nA1 ILE 155 HG13 0.06 -0.01 -0.49 -0.04 1.21 0.74 1i1nA1 ILE 155 HG23 -0.07 -0.03 -0.11 -0.04 0.93 0.67 1i1nA1 ILE 155 HD13 0.08 0.00 -0.17 -0.04 0.88 0.75 1i1nA1 HIS 156 H 0.19 0.67 0.42 -0.55 8.41 9.15 1i1nA1 HIS 156 HA 0.08 0.26 1.08 -0.75 4.63 5.30 1i1nA1 HIS 156 HB2 0.32 0.06 -0.02 -0.04 3.26 3.58 1i1nA1 HIS 156 HB3 0.39 -0.02 0.11 -0.04 3.20 3.64 1i1nA1 HIS 156 HD2 0.19 0.03 -0.03 -0.04 6.97 7.11 1i1nA1 HIS 156 HE1 0.08 -0.06 -0.17 -0.04 7.75 7.55 1i1nA1 VAL 157 H -0.49 0.60 0.34 -0.55 8.24 8.14 1i1nA1 VAL 157 HA -0.20 0.15 1.08 -0.75 4.13 4.41 1i1nA1 VAL 157 HB -0.23 0.01 0.34 -0.04 2.12 2.20 1i1nA1 VAL 157 HG13 -0.14 -0.06 0.02 -0.04 0.97 0.75 1i1nA1 VAL 157 HG23 -0.12 0.01 -0.14 -0.04 0.95 0.66 1i1nA1 GLY 158 H -0.09 0.60 0.20 -0.55 8.43 8.59 1i1nA1 GLY 158 HA2 0.11 0.12 0.65 -0.51 4.01 4.38 1i1nA1 GLY 158 HA3 0.21 0.01 0.39 -0.51 4.01 4.11 1i1nA1 ALA 159 H -0.17 0.30 -0.43 -0.55 8.40 7.55 1i1nA1 ALA 159 HA 0.08 0.21 0.63 -0.75 4.34 4.50 1i1nA1 ALA 159 HB3 -0.02 -0.02 -0.32 -0.04 1.41 1.01 1i1nA1 ALA 160 H 0.02 0.64 0.09 -0.55 8.40 8.60 1i1nA1 ALA 160 HA -0.13 0.26 0.57 -0.75 4.34 4.28 1i1nA1 ALA 160 HB3 0.02 -0.01 -0.24 -0.04 1.41 1.13 1i1nA1 ALA 161 H -0.07 0.71 0.33 -0.55 8.40 8.83 1i1nA1 ALA 161 HA -0.02 0.21 0.90 -0.75 4.34 4.67 1i1nA1 ALA 161 HB3 -0.05 0.01 0.05 -0.04 1.41 1.38 1i1nA1 PRO 162 HA 0.01 0.06 0.29 -0.51 4.44 4.29 1i1nA1 PRO 162 HB2 0.01 0.01 -0.02 -0.04 2.28 2.24 1i1nA1 PRO 162 HB3 0.01 -0.02 0.07 -0.04 2.02 2.05 1i1nA1 PRO 162 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1i1nA1 PRO 162 HG3 0.01 -0.00 0.11 -0.04 2.03 2.11 1i1nA1 PRO 162 HD2 -0.01 0.12 0.32 -0.04 3.68 4.07 1i1nA1 PRO 162 HD3 0.01 0.17 0.25 -0.04 3.65 4.04 1i1nA1 VAL 163 H -0.01 0.21 -0.12 -0.55 8.24 7.78 1i1nA1 VAL 163 HA 0.01 0.17 0.71 -0.75 4.13 4.26 1i1nA1 VAL 163 HB 0.00 0.05 -0.04 -0.04 2.12 2.09 1i1nA1 VAL 163 HG13 0.01 -0.01 -0.21 -0.04 0.97 0.72 1i1nA1 VAL 163 HG23 -0.00 -0.02 -0.09 -0.04 0.95 0.80 1i1nA1 VAL 164 H 0.00 0.13 0.02 -0.55 8.24 7.85 1i1nA1 VAL 164 HA -0.08 0.12 0.33 -0.75 4.13 3.74 1i1nA1 VAL 164 HB -0.09 -0.04 0.01 -0.04 2.12 1.97 1i1nA1 VAL 164 HG13 -0.49 0.02 -0.24 -0.04 0.97 0.22 1i1nA1 VAL 164 HG23 0.09 0.01 -0.04 -0.04 0.95 0.98 1i1nA1 PRO 165 HA -0.04 0.03 0.57 -0.51 4.44 4.48 1i1nA1 PRO 165 HB2 -0.05 0.11 0.17 -0.04 2.28 2.47 1i1nA1 PRO 165 HB3 -0.04 0.01 0.20 -0.04 2.02 2.14 1i1nA1 PRO 165 HG2 -0.09 -0.05 0.14 -0.04 2.03 1.99 1i1nA1 PRO 165 HG3 -0.07 0.03 0.09 -0.04 2.03 2.04 1i1nA1 PRO 165 HD2 -0.11 0.08 0.18 -0.04 3.68 3.79 1i1nA1 PRO 165 HD3 -0.07 0.22 0.22 -0.04 3.65 3.98 1i1nA1 GLN 166 H -0.04 0.20 0.21 -0.55 8.47 8.29 1i1nA1 GLN 166 HA -0.07 0.09 0.31 -0.75 4.36 3.94 1i1nA1 GLN 166 HB2 -0.02 0.06 0.12 -0.04 2.15 2.27 1i1nA1 GLN 166 HB3 -0.02 -0.02 0.07 -0.04 2.02 2.01 1i1nA1 GLN 166 HG2 -0.01 0.02 -0.02 -0.04 2.40 2.35 1i1nA1 GLN 166 HG3 -0.01 -0.01 -0.15 -0.04 2.39 2.18 1i1nA1 GLN 166 HE21 -0.00 0.05 -0.04 -0.04 6.97 6.93 1i1nA1 GLN 166 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1i1nA1 ALA 167 H -0.02 0.11 -0.25 -0.55 8.40 7.69 1i1nA1 ALA 167 HA -0.00 0.07 0.29 -0.75 4.34 3.94 1i1nA1 ALA 167 HB3 0.00 0.07 -0.06 -0.04 1.41 1.38 1i1nA1 LEU 168 H -0.05 0.29 -0.37 -0.55 8.37 7.70 1i1nA1 LEU 168 HA 0.01 0.03 0.30 -0.75 4.35 3.93 1i1nA1 LEU 168 HB2 -0.10 0.13 0.00 -0.04 1.64 1.63 1i1nA1 LEU 168 HB3 -0.06 0.01 -0.09 -0.04 1.64 1.46 1i1nA1 LEU 168 HG -0.05 -0.02 -0.02 -0.04 1.64 1.51 1i1nA1 LEU 168 HD13 -0.09 -0.00 -0.06 -0.04 0.93 0.75 1i1nA1 LEU 168 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.74 1i1nA1 ILE 169 H -0.08 0.23 -0.26 -0.55 8.25 7.59 1i1nA1 ILE 169 HA -0.04 0.06 0.32 -0.75 4.18 3.77 1i1nA1 ILE 169 HB -0.06 0.10 0.09 -0.04 1.89 1.98 1i1nA1 ILE 169 HG12 -0.26 0.01 -0.09 -0.04 1.49 1.10 1i1nA1 ILE 169 HG13 -0.27 -0.00 -0.09 -0.04 1.21 0.81 1i1nA1 ILE 169 HG23 0.01 0.00 -0.17 -0.04 0.93 0.73 1i1nA1 ILE 169 HD13 -0.24 -0.02 -0.11 -0.04 0.88 0.47 1i1nA1 ASP 170 H -0.01 0.44 -0.19 -0.55 8.40 8.09 1i1nA1 ASP 170 HA 0.01 0.06 0.33 -0.75 4.63 4.27 1i1nA1 ASP 170 HB2 0.01 0.06 0.04 -0.04 2.71 2.78 1i1nA1 ASP 170 HB3 0.01 -0.03 0.02 -0.04 2.70 2.65 1i1nA1 GLN 171 H 0.04 0.25 -0.61 -0.55 8.47 7.60 1i1nA1 GLN 171 HA 0.04 0.16 0.68 -0.75 4.36 4.48 1i1nA1 GLN 171 HB2 0.15 0.05 0.03 -0.04 2.15 2.34 1i1nA1 GLN 171 HB3 0.28 -0.11 0.10 -0.04 2.02 2.25 1i1nA1 GLN 171 HG2 0.06 0.00 -0.08 -0.04 2.40 2.34 1i1nA1 GLN 171 HG3 0.05 0.08 -0.15 -0.04 2.39 2.33 1i1nA1 GLN 171 HE21 0.07 0.15 -0.06 -0.04 6.97 7.08 1i1nA1 GLN 171 HE22 0.04 0.03 -0.12 -0.04 7.69 7.60 1i1nA1 LEU 172 H 0.05 0.38 -0.43 -0.55 8.37 7.82 1i1nA1 LEU 172 HA 0.10 0.10 0.72 -0.75 4.35 4.51 1i1nA1 LEU 172 HB2 0.05 0.13 0.05 -0.04 1.64 1.82 1i1nA1 LEU 172 HB3 0.06 0.07 -0.06 -0.04 1.64 1.66 1i1nA1 LEU 172 HG 0.05 0.13 -0.07 -0.04 1.64 1.71 1i1nA1 LEU 172 HD13 0.06 -0.03 -0.19 -0.04 0.93 0.74 1i1nA1 LEU 172 HD23 0.07 -0.03 -0.30 -0.04 0.89 0.59 1i1nA1 LYS 173 H 0.06 0.56 0.24 -0.55 8.42 8.72 1i1nA1 LYS 173 HA 0.01 0.11 0.59 -0.75 4.32 4.28 1i1nA1 LYS 173 HB2 0.04 -0.01 -0.09 -0.04 1.87 1.77 1i1nA1 LYS 173 HB3 0.02 0.07 0.03 -0.04 1.79 1.88 1i1nA1 LYS 173 HG2 -0.02 0.00 -0.13 -0.04 1.46 1.27 1i1nA1 LYS 173 HG3 -0.00 -0.08 -0.51 -0.04 1.46 0.82 1i1nA1 LYS 173 HD2 0.04 -0.06 -0.18 -0.04 1.69 1.44 1i1nA1 LYS 173 HD3 0.02 0.00 -0.06 -0.04 1.68 1.60 1i1nA1 LYS 173 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1i1nA1 LYS 173 HE3 -0.03 0.11 -0.10 -0.04 2.99 2.93 1i1nA1 PRO 174 HA 0.03 0.11 0.33 -0.51 4.44 4.40 1i1nA1 PRO 174 HB2 0.01 -0.04 0.07 -0.04 2.28 2.28 1i1nA1 PRO 174 HB3 0.01 0.08 0.12 -0.04 2.02 2.19 1i1nA1 PRO 174 HG2 0.01 0.00 0.09 -0.04 2.03 2.09 1i1nA1 PRO 174 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1i1nA1 PRO 174 HD2 0.01 0.07 0.20 -0.04 3.68 3.92 1i1nA1 PRO 174 HD3 0.01 0.16 0.20 -0.04 3.65 3.98 1i1nA1 GLY 175 H 0.03 0.65 0.16 -0.55 8.43 8.72 1i1nA1 GLY 175 HA2 0.03 -0.11 0.39 -0.51 4.01 3.82 1i1nA1 GLY 175 HA3 0.04 0.05 0.58 -0.51 4.01 4.16 1i1nA1 GLY 176 H 0.05 0.49 -0.31 -0.55 8.43 8.11 1i1nA1 GLY 176 HA2 0.06 0.22 0.64 -0.51 4.01 4.42 1i1nA1 GLY 176 HA3 0.06 0.03 0.41 -0.51 4.01 4.00 1i1nA1 ARG 177 H 0.05 0.55 0.40 -0.55 8.46 8.91 1i1nA1 ARG 177 HA 0.07 0.28 1.11 -0.75 4.34 5.05 1i1nA1 ARG 177 HB2 0.05 0.03 -0.05 -0.04 1.90 1.89 1i1nA1 ARG 177 HB3 0.04 -0.05 0.18 -0.04 1.80 1.93 1i1nA1 ARG 177 HG2 0.07 -0.08 -0.30 -0.04 1.67 1.32 1i1nA1 ARG 177 HG3 0.07 0.03 -0.02 -0.04 1.67 1.71 1i1nA1 ARG 177 HD2 0.06 0.03 0.03 -0.04 3.22 3.30 1i1nA1 ARG 177 HD3 0.06 -0.04 -0.07 -0.04 3.22 3.13 1i1nA1 LEU 178 H 0.11 0.77 0.40 -0.55 8.37 9.10 1i1nA1 LEU 178 HA 0.05 0.28 1.05 -0.75 4.35 4.97 1i1nA1 LEU 178 HB2 0.02 0.04 -0.07 -0.04 1.64 1.59 1i1nA1 LEU 178 HB3 0.09 -0.00 0.13 -0.04 1.64 1.81 1i1nA1 LEU 178 HG 0.02 -0.03 -0.43 -0.04 1.64 1.16 1i1nA1 LEU 178 HD13 -0.05 0.02 -0.18 -0.04 0.93 0.69 1i1nA1 LEU 178 HD23 -0.26 -0.02 -0.21 -0.04 0.89 0.36 1i1nA1 ILE 179 H 0.06 0.66 0.40 -0.55 8.25 8.81 1i1nA1 ILE 179 HA 0.08 0.32 1.12 -0.75 4.18 4.95 1i1nA1 ILE 179 HB 0.16 -0.06 0.23 -0.04 1.89 2.18 1i1nA1 ILE 179 HG12 0.10 0.00 -0.26 -0.04 1.49 1.29 1i1nA1 ILE 179 HG13 0.14 -0.01 -0.10 -0.04 1.21 1.20 1i1nA1 ILE 179 HG23 0.11 -0.01 -0.12 -0.04 0.93 0.86 1i1nA1 ILE 179 HD13 0.08 0.04 -0.04 -0.04 0.88 0.92 1i1nA1 LEU 180 H 0.03 0.60 0.34 -0.55 8.37 8.79 1i1nA1 LEU 180 HA -0.21 0.20 0.69 -0.75 4.35 4.27 1i1nA1 LEU 180 HB2 -0.15 0.04 0.18 -0.04 1.64 1.66 1i1nA1 LEU 180 HB3 -0.09 -0.02 -0.32 -0.04 1.64 1.17 1i1nA1 LEU 180 HG -0.05 0.05 -0.50 -0.04 1.64 1.11 1i1nA1 LEU 180 HD13 -0.11 -0.02 -0.06 -0.04 0.93 0.69 1i1nA1 LEU 180 HD23 0.03 0.00 -0.12 -0.04 0.89 0.77 1i1nA1 PRO 181 HA -0.12 0.13 0.53 -0.51 4.44 4.48 1i1nA1 PRO 181 HB2 -0.26 -0.08 -0.18 -0.04 2.28 1.72 1i1nA1 PRO 181 HB3 -0.30 -0.01 -0.19 -0.04 2.02 1.47 1i1nA1 PRO 181 HG2 -1.33 -0.05 -0.29 -0.04 2.03 0.33 1i1nA1 PRO 181 HG3 -1.36 0.02 -0.10 -0.04 2.03 0.56 1i1nA1 PRO 181 HD2 -0.32 0.29 0.18 -0.04 3.68 3.78 1i1nA1 PRO 181 HD3 -0.43 0.36 0.31 -0.04 3.65 3.84 1i1nA1 VAL 182 H -0.02 0.66 0.33 -0.55 8.24 8.66 1i1nA1 VAL 182 HA -0.02 0.34 1.03 -0.75 4.13 4.72 1i1nA1 VAL 182 HB 0.03 -0.01 0.16 -0.04 2.12 2.25 1i1nA1 VAL 182 HG13 0.02 -0.00 -0.16 -0.04 0.97 0.79 1i1nA1 VAL 182 HG23 0.05 0.00 -0.22 -0.04 0.95 0.74 1i1nA1 GLY 183 H 0.00 0.63 0.06 -0.55 8.43 8.57 1i1nA1 GLY 183 HA2 0.02 0.03 0.34 -0.51 4.01 3.89 1i1nA1 GLY 183 HA3 0.02 0.18 0.61 -0.51 4.01 4.31 1i1nA1 PRO 184 HA 0.02 0.04 0.48 -0.51 4.44 4.48 1i1nA1 PRO 184 HB2 0.02 0.07 0.01 -0.04 2.28 2.35 1i1nA1 PRO 184 HB3 0.02 0.02 0.10 -0.04 2.02 2.11 1i1nA1 PRO 184 HG2 0.02 -0.12 -0.07 -0.04 2.03 1.82 1i1nA1 PRO 184 HG3 0.02 0.03 0.06 -0.04 2.03 2.09 1i1nA1 PRO 184 HD2 0.02 0.45 0.16 -0.04 3.68 4.27 1i1nA1 PRO 184 HD3 0.02 0.11 0.16 -0.04 3.65 3.89 1i1nA1 ALA 185 H 0.03 0.09 0.13 -0.55 8.40 8.10 1i1nA1 ALA 185 HA 0.04 0.09 0.43 -0.75 4.34 4.15 1i1nA1 ALA 185 HB3 0.04 0.01 0.11 -0.04 1.41 1.52 1i1nA1 GLY 186 H 0.05 0.20 0.17 -0.55 8.43 8.29 1i1nA1 GLY 186 HA2 0.04 0.01 0.37 -0.51 4.01 3.91 1i1nA1 GLY 186 HA3 0.03 0.02 0.39 -0.51 4.01 3.94 1i1nA1 GLY 187 H 0.03 0.16 -1.25 -0.55 8.43 6.83 1i1nA1 GLY 187 HA2 0.03 0.10 0.59 -0.51 4.01 4.22 1i1nA1 GLY 187 HA3 0.03 -0.04 0.17 -0.51 4.01 3.65 1i1nA1 ASN 188 H 0.02 0.06 0.11 -0.55 8.53 8.18 1i1nA1 ASN 188 HA 0.03 0.07 0.50 -0.75 4.76 4.61 1i1nA1 ASN 188 HB2 0.02 -0.03 0.18 -0.04 2.88 3.00 1i1nA1 ASN 188 HB3 0.02 0.04 0.02 -0.04 2.79 2.83 1i1nA1 ASN 188 HD21 0.01 0.01 0.04 -0.04 7.03 7.05 1i1nA1 ASN 188 HD22 0.02 -0.01 0.08 -0.04 7.74 7.78 1i1nA1 GLN 189 H 0.05 0.25 0.31 -0.55 8.47 8.54 1i1nA1 GLN 189 HA 0.03 0.30 0.96 -0.75 4.36 4.90 1i1nA1 GLN 189 HB2 0.10 0.08 -0.08 -0.04 2.15 2.20 1i1nA1 GLN 189 HB3 0.04 -0.10 -0.26 -0.04 2.02 1.66 1i1nA1 GLN 189 HG2 0.04 0.02 -0.49 -0.04 2.40 1.93 1i1nA1 GLN 189 HG3 0.06 0.29 -0.28 -0.04 2.39 2.42 1i1nA1 GLN 189 HE21 0.08 0.10 -0.10 -0.04 6.97 7.02 1i1nA1 GLN 189 HE22 0.05 0.31 -0.20 -0.04 7.69 7.81 1i1nA1 MET 190 H 0.02 0.75 0.33 -0.55 8.47 9.02 1i1nA1 MET 190 HA 0.03 0.12 1.02 -0.75 4.52 4.94 1i1nA1 MET 190 HB2 0.02 0.01 -0.08 -0.04 2.15 2.05 1i1nA1 MET 190 HB3 0.02 0.03 0.12 -0.04 2.03 2.16 1i1nA1 MET 190 HG2 0.00 -0.01 -0.07 -0.04 2.63 2.50 1i1nA1 MET 190 HG3 0.01 0.07 -0.25 -0.04 2.56 2.35 1i1nA1 MET 190 HE3 0.01 0.01 -0.09 -0.04 2.10 2.00 1i1nA1 LEU 191 H 0.04 0.66 0.29 -0.55 8.37 8.82 1i1nA1 LEU 191 HA -0.01 0.06 0.55 -0.75 4.35 4.20 1i1nA1 LEU 191 HB2 0.11 -0.01 0.03 -0.04 1.64 1.73 1i1nA1 LEU 191 HB3 0.04 -0.10 0.19 -0.04 1.64 1.73 1i1nA1 LEU 191 HG 0.05 0.07 -0.20 -0.04 1.64 1.52 1i1nA1 LEU 191 HD13 0.02 -0.01 -0.22 -0.04 0.93 0.68 1i1nA1 LEU 191 HD23 0.12 -0.00 -0.11 -0.04 0.89 0.86 1i1nA1 GLU 192 H 0.02 0.69 0.40 -0.55 8.60 9.17 1i1nA1 GLU 192 HA -0.01 0.15 1.15 -0.75 4.29 4.83 1i1nA1 GLU 192 HB2 0.13 0.06 0.08 -0.04 2.09 2.33 1i1nA1 GLU 192 HB3 -0.03 -0.00 -0.06 -0.04 1.99 1.85 1i1nA1 GLU 192 HG2 -0.02 -0.04 -0.15 -0.04 2.34 2.09 1i1nA1 GLU 192 HG3 0.02 0.04 -0.38 -0.04 2.34 1.98 1i1nA1 GLN 193 H -0.07 0.66 0.35 -0.55 8.47 8.86 1i1nA1 GLN 193 HA 0.09 0.33 1.17 -0.75 4.36 5.19 1i1nA1 GLN 193 HB2 0.03 -0.04 -0.03 -0.04 2.15 2.07 1i1nA1 GLN 193 HB3 -0.02 0.01 0.16 -0.04 2.02 2.13 1i1nA1 GLN 193 HG2 0.02 -0.03 -0.32 -0.04 2.40 2.02 1i1nA1 GLN 193 HG3 0.05 0.06 -0.05 -0.04 2.39 2.42 1i1nA1 GLN 193 HE21 0.02 -0.02 -0.05 -0.04 6.97 6.88 1i1nA1 GLN 193 HE22 0.01 -0.03 -0.12 -0.04 7.69 7.51 1i1nA1 TYR 194 H 0.23 0.80 0.40 -0.55 8.29 9.17 1i1nA1 TYR 194 HA 0.01 0.31 1.16 -0.75 4.56 5.29 1i1nA1 TYR 194 HB2 0.01 -0.04 0.15 -0.04 3.06 3.14 1i1nA1 TYR 194 HB3 0.01 0.03 -0.04 -0.04 2.98 2.95 1i1nA1 TYR 194 HD2 -0.00 0.05 -0.21 -0.04 7.15 6.95 1i1nA1 TYR 194 HE2 -0.01 -0.01 -0.14 -0.04 6.85 6.65 1i1nA1 ASP 195 H 0.04 0.63 0.37 -0.55 8.40 8.90 1i1nA1 ASP 195 HA 0.07 0.36 1.13 -0.75 4.63 5.44 1i1nA1 ASP 195 HB2 0.02 -0.10 0.08 -0.04 2.71 2.66 1i1nA1 ASP 195 HB3 0.03 0.04 -0.08 -0.04 2.70 2.65 1i1nA1 LYS 196 H 0.06 0.70 0.21 -0.55 8.42 8.83 1i1nA1 LYS 196 HA 0.05 0.26 0.91 -0.75 4.32 4.78 1i1nA1 LYS 196 HB2 0.05 -0.02 -0.07 -0.04 1.87 1.79 1i1nA1 LYS 196 HB3 0.04 0.05 0.15 -0.04 1.79 1.99 1i1nA1 LYS 196 HG2 0.03 -0.05 -0.20 -0.04 1.46 1.20 1i1nA1 LYS 196 HG3 0.04 0.10 -0.18 -0.04 1.46 1.38 1i1nA1 LYS 196 HD2 0.03 0.01 -0.17 -0.04 1.69 1.52 1i1nA1 LYS 196 HD3 0.03 0.02 -0.76 -0.04 1.68 0.94 1i1nA1 LYS 196 HE2 0.02 0.14 -0.05 -0.04 2.99 3.05 1i1nA1 LYS 196 HE3 0.02 -0.13 -0.09 -0.04 2.99 2.75 1i1nA1 LEU 197 H 0.03 0.68 0.16 -0.55 8.37 8.69 1i1nA1 LEU 197 HA 0.02 0.15 0.54 -0.75 4.35 4.30 1i1nA1 LEU 197 HB2 0.02 -0.12 0.05 -0.04 1.64 1.55 1i1nA1 LEU 197 HB3 0.01 -0.10 0.15 -0.04 1.64 1.66 1i1nA1 LEU 197 HG 0.02 0.15 -0.11 -0.04 1.64 1.65 1i1nA1 LEU 197 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 1i1nA1 LEU 197 HD23 0.01 0.01 -0.13 -0.04 0.89 0.75 1i1nA1 GLN 198 H 0.01 0.16 0.17 -0.55 8.47 8.28 1i1nA1 GLN 198 HA 0.01 0.14 0.41 -0.75 4.36 4.17 1i1nA1 GLN 198 HB2 0.01 0.04 0.14 -0.04 2.15 2.30 1i1nA1 GLN 198 HB3 0.01 -0.06 0.12 -0.04 2.02 2.05 1i1nA1 GLN 198 HG2 0.00 -0.01 -0.11 -0.04 2.40 2.24 1i1nA1 GLN 198 HG3 0.01 0.06 0.07 -0.04 2.39 2.48 1i1nA1 GLN 198 HE21 0.00 0.00 0.00 -0.04 6.97 6.93 1i1nA1 GLN 198 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 1i1nA1 ASP 199 H 0.01 -0.00 -0.23 -0.55 8.40 7.63 1i1nA1 ASP 199 HA 0.01 0.19 0.52 -0.75 4.63 4.60 1i1nA1 ASP 199 HB2 0.01 0.05 0.14 -0.04 2.71 2.87 1i1nA1 ASP 199 HB3 0.01 -0.01 0.06 -0.04 2.70 2.72 1i1nA1 GLY 200 H 0.02 0.53 -0.62 -0.55 8.43 7.81 1i1nA1 GLY 200 HA2 0.02 0.11 0.25 -0.51 4.01 3.88 1i1nA1 GLY 200 HA3 0.01 0.13 0.62 -0.51 4.01 4.27 1i1nA1 SER 201 H 0.02 -0.08 -0.36 -0.55 8.46 7.49 1i1nA1 SER 201 HA 0.02 0.13 0.46 -0.75 4.49 4.35 1i1nA1 SER 201 HB2 0.02 0.04 0.06 -0.04 3.95 4.03 1i1nA1 SER 201 HB3 0.01 0.03 0.02 -0.04 3.93 3.95 1i1nA1 ILE 202 H 0.03 0.13 0.19 -0.55 8.25 8.05 1i1nA1 ILE 202 HA 0.06 0.41 1.16 -0.75 4.18 5.05 1i1nA1 ILE 202 HB 0.08 -0.08 0.08 -0.04 1.89 1.93 1i1nA1 ILE 202 HG12 0.05 -0.03 -0.10 -0.04 1.49 1.36 1i1nA1 ILE 202 HG13 0.06 -0.05 -0.08 -0.04 1.21 1.11 1i1nA1 ILE 202 HG23 0.20 -0.00 -0.19 -0.04 0.93 0.89 1i1nA1 ILE 202 HD13 0.06 0.06 -0.20 -0.04 0.88 0.76 1i1nA1 LYS 203 H 0.04 0.71 0.40 -0.55 8.42 9.01 1i1nA1 LYS 203 HA -0.02 0.14 0.94 -0.75 4.32 4.63 1i1nA1 LYS 203 HB2 -0.01 -0.00 0.09 -0.04 1.87 1.92 1i1nA1 LYS 203 HB3 -0.03 0.03 0.04 -0.04 1.79 1.80 1i1nA1 LYS 203 HG2 -0.00 0.05 -0.09 -0.04 1.46 1.37 1i1nA1 LYS 203 HG3 0.01 -0.04 -0.23 -0.04 1.46 1.16 1i1nA1 LYS 203 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1i1nA1 LYS 203 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.54 1i1nA1 LYS 203 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.85 1i1nA1 LYS 203 HE3 -0.00 0.03 -0.06 -0.04 2.99 2.92 1i1nA1 MET 204 H -0.11 0.22 0.23 -0.55 8.47 8.26 1i1nA1 MET 204 HA -0.38 0.45 1.13 -0.75 4.52 4.97 1i1nA1 MET 204 HB2 -0.79 -0.01 -0.14 -0.04 2.15 1.17 1i1nA1 MET 204 HB3 -0.28 -0.05 0.03 -0.04 2.03 1.69 1i1nA1 MET 204 HG2 -0.98 0.06 -0.06 -0.04 2.63 1.61 1i1nA1 MET 204 HG3 -0.93 -0.05 -0.11 -0.04 2.56 1.43 1i1nA1 MET 204 HE3 -0.06 -0.01 -0.09 -0.04 2.10 1.90 1i1nA1 LYS 205 H -0.24 0.50 0.32 -0.55 8.42 8.45 1i1nA1 LYS 205 HA -0.09 0.11 0.65 -0.75 4.32 4.23 1i1nA1 LYS 205 HB2 -0.05 0.07 0.11 -0.04 1.87 1.97 1i1nA1 LYS 205 HB3 -0.06 0.02 -0.14 -0.04 1.79 1.57 1i1nA1 LYS 205 HG2 -0.06 0.01 -0.01 -0.04 1.46 1.35 1i1nA1 LYS 205 HG3 -0.04 0.01 -0.16 -0.04 1.46 1.22 1i1nA1 LYS 205 HD2 -0.02 0.04 -0.04 -0.04 1.69 1.63 1i1nA1 LYS 205 HD3 -0.03 -0.04 -0.07 -0.04 1.68 1.50 1i1nA1 LYS 205 HE2 -0.01 -0.01 -0.07 -0.04 2.99 2.86 1i1nA1 LYS 205 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 1i1nA1 PRO 206 HA -0.03 0.13 0.76 -0.51 4.44 4.78 1i1nA1 PRO 206 HB2 -0.01 0.01 -0.05 -0.04 2.28 2.18 1i1nA1 PRO 206 HB3 -0.02 -0.00 0.04 -0.04 2.02 2.00 1i1nA1 PRO 206 HG2 -0.02 0.06 0.07 -0.04 2.03 2.10 1i1nA1 PRO 206 HG3 -0.02 0.02 0.05 -0.04 2.03 2.03 1i1nA1 PRO 206 HD2 -0.04 0.11 0.26 -0.04 3.68 3.96 1i1nA1 PRO 206 HD3 -0.05 0.10 0.10 -0.04 3.65 3.76 1i1nA1 LEU 207 H -0.00 0.76 0.39 -0.55 8.37 8.97 1i1nA1 LEU 207 HA -0.01 0.19 0.90 -0.75 4.35 4.68 1i1nA1 LEU 207 HB2 0.01 -0.03 0.08 -0.04 1.64 1.66 1i1nA1 LEU 207 HB3 -0.01 -0.02 -0.02 -0.04 1.64 1.56 1i1nA1 LEU 207 HG 0.00 -0.00 -0.17 -0.04 1.64 1.43 1i1nA1 LEU 207 HD13 0.04 -0.01 -0.14 -0.04 0.93 0.78 1i1nA1 LEU 207 HD23 -0.00 0.02 -0.11 -0.04 0.89 0.76 1i1nA1 MET 208 H 0.01 0.25 0.28 -0.55 8.47 8.46 1i1nA1 MET 208 HA -0.01 0.07 0.48 -0.75 4.52 4.31 1i1nA1 MET 208 HB2 -0.03 0.02 0.11 -0.04 2.15 2.21 1i1nA1 MET 208 HB3 -0.04 0.21 -0.09 -0.04 2.03 2.07 1i1nA1 MET 208 HG2 -0.02 -0.15 -0.14 -0.04 2.63 2.28 1i1nA1 MET 208 HG3 -0.01 0.11 -0.27 -0.04 2.56 2.35 1i1nA1 MET 208 HE3 -0.33 -0.00 -0.07 -0.04 2.10 1.66 1i1nA1 GLY 209 H 0.01 0.13 0.18 -0.55 8.43 8.20 1i1nA1 GLY 209 HA2 0.04 0.14 0.73 -0.51 4.01 4.41 1i1nA1 GLY 209 HA3 0.03 0.02 0.41 -0.51 4.01 3.96 1i1nA1 VAL 210 H 0.08 0.60 0.30 -0.55 8.24 8.68 1i1nA1 VAL 210 HA 0.10 0.17 0.70 -0.75 4.13 4.35 1i1nA1 VAL 210 HB 0.35 -0.07 -0.02 -0.04 2.12 2.33 1i1nA1 VAL 210 HG13 0.17 0.04 -0.30 -0.04 0.97 0.83 1i1nA1 VAL 210 HG23 0.21 -0.03 -0.33 -0.04 0.95 0.77 1i1nA1 ILE 211 H 0.08 0.22 0.05 -0.55 8.25 8.06 1i1nA1 ILE 211 HA 0.13 0.18 0.82 -0.75 4.18 4.56 1i1nA1 ILE 211 HB 0.02 -0.04 0.09 -0.04 1.89 1.92 1i1nA1 ILE 211 HG12 0.06 0.14 -0.10 -0.04 1.49 1.55 1i1nA1 ILE 211 HG13 0.06 -0.12 -0.57 -0.04 1.21 0.54 1i1nA1 ILE 211 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 1i1nA1 ILE 211 HD13 0.03 -0.00 -0.07 -0.04 0.88 0.80 1i1nA1 TYR 212 H 0.23 0.26 0.06 -0.55 8.29 8.30 1i1nA1 TYR 212 HA 0.03 0.17 0.84 -0.75 4.56 4.84 1i1nA1 TYR 212 HB2 0.02 -0.04 -0.14 -0.04 3.06 2.86 1i1nA1 TYR 212 HB3 0.02 0.10 0.00 -0.04 2.98 3.06 1i1nA1 TYR 212 HD2 0.03 0.02 -0.38 -0.04 7.15 6.78 1i1nA1 TYR 212 HE2 0.10 -0.02 -0.10 -0.04 6.85 6.79 1i1nA1 VAL 213 H 0.16 0.16 0.18 -0.55 8.24 8.19 1i1nA1 VAL 213 HA 0.08 0.11 0.58 -0.75 4.13 4.15 1i1nA1 VAL 213 HB 0.08 0.12 0.17 -0.04 2.12 2.44 1i1nA1 VAL 213 HG13 0.05 -0.02 0.04 -0.04 0.97 1.00 1i1nA1 VAL 213 HG23 0.09 -0.01 0.07 -0.04 0.95 1.06 1i1nA1 PRO 214 HA 0.04 0.18 0.56 -0.51 4.44 4.71 1i1nA1 PRO 214 HB2 0.06 -0.04 -0.03 -0.04 2.28 2.24 1i1nA1 PRO 214 HB3 0.04 0.06 0.02 -0.04 2.02 2.10 1i1nA1 PRO 214 HG2 0.06 0.05 0.08 -0.04 2.03 2.18 1i1nA1 PRO 214 HG3 0.05 -0.03 0.10 -0.04 2.03 2.12 1i1nA1 PRO 214 HD2 0.08 0.14 0.23 -0.04 3.68 4.08 1i1nA1 PRO 214 HD3 0.07 0.12 0.29 -0.04 3.65 4.09 1i1nA1 LEU 215 H 0.00 0.95 0.11 -0.55 8.37 8.88 1i1nA1 LEU 215 HA -0.05 0.01 0.59 -0.75 4.35 4.14 1i1nA1 LEU 215 HB2 -0.06 0.04 -0.44 -0.04 1.64 1.13 1i1nA1 LEU 215 HB3 -0.04 0.06 -0.16 -0.04 1.64 1.46 1i1nA1 LEU 215 HG -0.07 -0.05 -0.18 -0.04 1.64 1.31 1i1nA1 LEU 215 HD13 -0.12 -0.03 -0.07 -0.04 0.93 0.67 1i1nA1 LEU 215 HD23 -0.07 0.01 -0.08 -0.04 0.89 0.71 1i1nA1 THR 216 H 0.03 0.20 -0.01 -0.55 8.28 7.96 1i1nA1 THR 216 HA 0.04 0.19 0.78 -0.75 4.39 4.65 1i1nA1 THR 216 HB 0.05 0.07 -0.28 -0.04 4.32 4.13 1i1nA1 THR 216 HG23 0.12 0.08 -0.21 -0.04 1.22 1.17 1i1nA1 ASP 217 H 0.08 0.16 0.13 -0.55 8.40 8.22 1i1nA1 ASP 217 HA 0.12 0.08 0.57 -0.75 4.63 4.64 1i1nA1 ASP 217 HB2 0.06 -0.02 0.11 -0.04 2.71 2.82 1i1nA1 ASP 217 HB3 0.05 -0.03 0.08 -0.04 2.70 2.76 1i1nA1 LYS 218 H 0.11 0.16 0.21 -0.55 8.42 8.34 1i1nA1 LYS 218 HA -0.43 0.07 0.39 -0.75 4.32 3.60 1i1nA1 LYS 218 HB2 -0.07 -0.01 0.20 -0.04 1.87 1.95 1i1nA1 LYS 218 HB3 -0.02 -0.03 0.19 -0.04 1.79 1.88 1i1nA1 LYS 218 HG2 -0.32 -0.06 0.05 -0.04 1.46 1.08 1i1nA1 LYS 218 HG3 -0.10 0.09 0.09 -0.04 1.46 1.50 1i1nA1 LYS 218 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.54 1i1nA1 LYS 218 HD3 -0.00 0.15 -0.50 -0.04 1.68 1.29 1i1nA1 LYS 218 HE2 0.03 -0.04 0.05 -0.04 2.99 2.99 1i1nA1 LYS 218 HE3 0.08 0.06 0.01 -0.04 2.99 3.09 1i1nA1 GLU 219 H 0.02 0.05 -0.10 -0.55 8.60 8.03 1i1nA1 GLU 219 HA 0.01 0.26 0.26 -0.75 4.29 4.06 1i1nA1 GLU 219 HB2 0.02 -0.05 0.00 -0.04 2.09 2.02 1i1nA1 GLU 219 HB3 0.01 0.06 -0.03 -0.04 1.99 1.99 1i1nA1 GLU 219 HG2 0.02 -0.10 0.06 -0.04 2.34 2.28 1i1nA1 GLU 219 HG3 0.01 0.03 0.02 -0.04 2.34 2.37 1i1nA1 LYS 220 H 0.05 0.10 -0.46 -0.55 8.42 7.56 1i1nA1 LYS 220 HA 0.04 0.09 0.43 -0.75 4.32 4.12 1i1nA1 LYS 220 HB2 0.07 0.08 0.05 -0.04 1.87 2.04 1i1nA1 LYS 220 HB3 0.06 0.03 0.02 -0.04 1.79 1.86 1i1nA1 LYS 220 HG2 0.03 0.06 -0.01 -0.04 1.46 1.50 1i1nA1 LYS 220 HG3 0.04 -0.12 -0.01 -0.04 1.46 1.33 1i1nA1 LYS 220 HD2 0.05 -0.17 0.07 -0.04 1.69 1.60 1i1nA1 LYS 220 HD3 0.04 0.06 0.03 -0.04 1.68 1.77 1i1nA1 LYS 220 HE2 0.03 0.05 0.01 -0.04 2.99 3.03 1i1nA1 LYS 220 HE3 0.03 -0.04 0.02 -0.04 2.99 2.96 1i1nA1 GLN 221 H 0.09 0.27 -0.27 -0.55 8.47 8.01 1i1nA1 GLN 221 HA 0.15 0.14 0.73 -0.75 4.36 4.62 1i1nA1 GLN 221 HB2 0.18 -0.05 0.01 -0.04 2.15 2.25 1i1nA1 GLN 221 HB3 0.11 0.00 0.13 -0.04 2.02 2.23 1i1nA1 GLN 221 HG2 0.24 0.09 -0.17 -0.04 2.40 2.52 1i1nA1 GLN 221 HG3 0.17 0.03 0.07 -0.04 2.39 2.61 1i1nA1 GLN 221 HE21 0.17 -0.20 -0.03 -0.04 6.97 6.88 1i1nA1 GLN 221 HE22 0.14 0.46 0.01 -0.04 7.69 8.25 1i1nA1 TRP 222 H 0.16 0.71 0.12 -0.55 7.97 8.43 1i1nA1 TRP 222 HA 0.03 0.08 0.77 -0.75 4.62 4.74 1i1nA1 TRP 222 HB2 0.08 0.13 -0.14 -0.04 3.23 3.25 1i1nA1 TRP 222 HB3 -0.02 -0.03 0.14 -0.04 3.23 3.27 1i1nA1 TRP 222 HD1 0.04 0.02 -0.03 -0.04 7.22 7.21 1i1nA1 TRP 222 HE1 0.16 0.06 0.02 -0.04 10.20 10.40 1i1nA1 TRP 222 HE3 0.05 0.29 0.02 -0.04 7.59 7.91 1i1nA1 TRP 222 HZ2 -0.13 0.04 0.03 -0.04 7.44 7.34 1i1nA1 TRP 222 HZ3 -0.07 0.03 0.04 -0.04 7.13 7.08 1i1nA1 TRP 222 HH2 -0.19 0.03 0.05 -0.04 7.19 7.04 1i1nA1 SER 223 H -0.47 0.15 0.02 -0.55 8.46 7.62 1i1nA1 SER 223 HA -0.12 0.20 0.88 -0.75 4.49 4.71 1i1nA1 SER 223 HB2 -0.06 -0.05 0.17 -0.04 3.95 3.97 1i1nA1 SER 223 HB3 -0.06 0.27 0.01 -0.04 3.93 4.11 1i1nA1 ARG 224 H -1.20 0.05 -0.09 -0.55 8.46 6.67 1i1nA1 ARG 224 HA -0.39 0.06 0.52 -0.75 4.34 3.77 1i1nA1 ARG 224 HB2 -1.31 -0.02 0.10 -0.04 1.90 0.63 1i1nA1 ARG 224 HB3 -0.38 0.01 0.10 -0.04 1.80 1.48 1i1nA1 ARG 224 HG2 -0.75 -0.03 -0.19 -0.04 1.67 0.66 1i1nA1 ARG 224 HG3 -0.71 0.01 0.04 -0.04 1.67 0.96 1i1nA1 ARG 224 HD2 -0.17 -0.01 0.01 -0.04 3.22 3.02 1i1nA1 ARG 224 HD3 0.05 -0.00 -0.02 -0.04 3.22 3.20 1i1nA1 TRP 225 H 0.00 0.13 0.13 -0.55 7.97 7.69 1i1nA1 TRP 225 HA -0.03 0.12 0.19 -0.75 4.62 4.13 1i1nA1 TRP 225 HB2 -0.02 0.02 0.08 -0.04 3.23 3.27 1i1nA1 TRP 225 HB3 -0.04 0.05 0.09 -0.04 3.23 3.29 1i1nA1 TRP 225 HD1 -0.10 0.06 0.13 -0.04 7.22 7.27 1i1nA1 TRP 225 HE1 -0.07 0.01 0.03 -0.04 10.20 10.13 1i1nA1 TRP 225 HE3 -0.00 0.01 0.02 -0.04 7.59 7.57 1i1nA1 TRP 225 HZ2 -0.02 0.01 0.01 -0.04 7.44 7.39 1i1nA1 TRP 225 HZ3 0.00 0.01 0.00 -0.04 7.13 7.11 1i1nA1 TRP 225 HH2 -0.00 0.01 0.00 -0.04 7.19 7.16