============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 20 1.000 24.911 6.069 5.228 -99.200 -91.000 PHE 21 1.000 27.625 4.726 -1.911 -99.200 -91.000 PHE 27 1.000 6.395 -0.482 -7.450 -99.200 -91.000 HIS 39 0.900 -6.417 -0.091 -10.884 -99.200 -91.000 TRP 52 1.040 3.321 6.675 -4.328 -99.200 -91.000 TRP6 52 1.020 3.564 5.532 -2.278 -99.200 -91.000 HIS 55 0.900 -8.982 9.005 -5.701 -99.200 -91.000 TYR 56 0.840 -4.846 3.228 -7.781 -99.200 -91.000 TYR 59 0.840 -16.534 -2.674 -8.392 -99.200 -91.000 TRP 71 1.040 5.149 -4.952 -4.156 -99.200 -91.000 TRP6 71 1.020 6.054 -7.123 -3.961 -99.200 -91.000 HIS 73 0.900 12.055 0.851 -10.383 -99.200 -91.000 HIS 77 0.900 17.217 -3.985 -11.929 -99.200 -91.000 PHE 84 1.000 6.182 -6.583 1.543 -99.200 -91.000 TYR 103 0.840 -6.830 11.863 6.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jqzA4 GLY 10 HA2 -0.01 -0.11 0.12 -0.51 4.01 3.50 2jqzA4 GLY 10 HA3 -0.03 -0.03 0.18 -0.51 4.01 3.62 2jqzA4 PRO 11 HA 0.03 0.25 0.31 -0.51 4.44 4.52 2jqzA4 PRO 11 HB2 0.03 -0.02 -0.23 -0.04 2.28 2.02 2jqzA4 PRO 11 HB3 0.07 -0.11 -0.48 -0.04 2.02 1.46 2jqzA4 PRO 11 HG2 -0.07 0.03 -0.05 -0.04 2.03 1.90 2jqzA4 PRO 11 HG3 -0.00 -0.05 -0.04 -0.04 2.03 1.90 2jqzA4 PRO 11 HD2 -0.08 0.12 0.08 -0.04 3.68 3.76 2jqzA4 PRO 11 HD3 -0.03 0.09 0.13 -0.04 3.65 3.79 2jqzA4 VAL 12 H 0.08 0.37 0.25 -0.55 8.24 8.38 2jqzA4 VAL 12 HA 0.08 0.21 0.92 -0.75 4.13 4.58 2jqzA4 VAL 12 HB 0.04 0.02 -0.09 -0.04 2.12 2.05 2jqzA4 VAL 12 HG13 0.03 0.04 -0.08 -0.04 0.97 0.91 2jqzA4 VAL 12 HG23 0.04 0.04 0.14 -0.04 0.95 1.13 2jqzA4 LYS 13 H 0.13 0.22 0.08 -0.55 8.42 8.29 2jqzA4 LYS 13 HA 0.05 0.13 0.43 -0.75 4.32 4.17 2jqzA4 LYS 13 HB2 0.34 0.00 -0.07 -0.04 1.87 2.10 2jqzA4 LYS 13 HB3 0.10 0.04 0.06 -0.04 1.79 1.95 2jqzA4 LYS 13 HG2 -0.04 -0.04 -0.33 -0.04 1.46 1.00 2jqzA4 LYS 13 HG3 -0.23 -0.04 -0.33 -0.04 1.46 0.82 2jqzA4 LYS 13 HD2 -0.04 -0.02 -0.14 -0.04 1.69 1.45 2jqzA4 LYS 13 HD3 -0.14 0.01 -0.17 -0.04 1.68 1.34 2jqzA4 LYS 13 HE2 0.26 0.00 -0.08 -0.04 2.99 3.13 2jqzA4 LYS 13 HE3 0.07 0.02 -0.10 -0.04 2.99 2.94 2jqzA4 LEU 14 H -0.03 0.56 0.25 -0.55 8.37 8.61 2jqzA4 LEU 14 HA -0.01 0.10 0.93 -0.75 4.35 4.61 2jqzA4 LEU 14 HB2 0.01 0.06 -0.10 -0.04 1.64 1.57 2jqzA4 LEU 14 HB3 -0.00 -0.04 -0.08 -0.04 1.64 1.48 2jqzA4 LEU 14 HG 0.00 0.02 -0.14 -0.04 1.64 1.49 2jqzA4 LEU 14 HD13 -0.02 -0.01 -0.19 -0.04 0.93 0.67 2jqzA4 LEU 14 HD23 0.01 0.02 -0.15 -0.04 0.89 0.73 2jqzA4 ARG 15 H -0.04 0.38 0.16 -0.55 8.46 8.41 2jqzA4 ARG 15 HA -0.01 0.27 0.85 -0.75 4.34 4.69 2jqzA4 ARG 15 HB2 -0.09 0.13 0.07 -0.04 1.90 1.97 2jqzA4 ARG 15 HB3 -0.12 -0.01 -0.09 -0.04 1.80 1.55 2jqzA4 ARG 15 HG2 0.02 -0.02 -0.45 -0.04 1.67 1.18 2jqzA4 ARG 15 HG3 -0.04 -0.07 -0.24 -0.04 1.67 1.27 2jqzA4 ARG 15 HD2 -0.16 -0.09 -0.05 -0.04 3.22 2.88 2jqzA4 ARG 15 HD3 -0.51 0.04 -0.14 -0.04 3.22 2.57 2jqzA4 LEU 16 H 0.04 0.52 0.23 -0.55 8.37 8.61 2jqzA4 LEU 16 HA 0.03 0.20 0.83 -0.75 4.35 4.66 2jqzA4 LEU 16 HB2 0.03 0.03 0.02 -0.04 1.64 1.68 2jqzA4 LEU 16 HB3 0.07 -0.05 0.14 -0.04 1.64 1.76 2jqzA4 LEU 16 HG 0.04 0.01 -0.13 -0.04 1.64 1.52 2jqzA4 LEU 16 HD13 0.03 -0.00 -0.10 -0.04 0.93 0.82 2jqzA4 LEU 16 HD23 0.07 -0.00 -0.28 -0.04 0.89 0.63 2jqzA4 THR 17 H 0.04 0.78 0.26 -0.55 8.28 8.82 2jqzA4 THR 17 HA 0.14 0.09 0.62 -0.75 4.39 4.49 2jqzA4 THR 17 HB 0.06 -0.04 0.11 -0.04 4.32 4.40 2jqzA4 THR 17 HG23 0.16 -0.01 -0.42 -0.04 1.22 0.91 2jqzA4 VAL 18 H 0.15 0.73 0.24 -0.55 8.24 8.81 2jqzA4 VAL 18 HA 0.18 0.07 0.65 -0.75 4.13 4.27 2jqzA4 VAL 18 HB 0.29 -0.09 0.18 -0.04 2.12 2.45 2jqzA4 VAL 18 HG13 0.25 -0.00 -0.16 -0.04 0.97 1.01 2jqzA4 VAL 18 HG23 0.11 0.05 0.00 -0.04 0.95 1.08 2jqzA4 LEU 19 H 0.17 0.40 0.34 -0.55 8.37 8.74 2jqzA4 LEU 19 HA 0.14 -0.02 0.42 -0.75 4.35 4.13 2jqzA4 LEU 19 HB2 0.19 -0.00 0.01 -0.04 1.64 1.79 2jqzA4 LEU 19 HB3 0.14 0.35 0.21 -0.04 1.64 2.30 2jqzA4 LEU 19 HG 0.03 -0.01 -0.24 -0.04 1.64 1.38 2jqzA4 LEU 19 HD13 0.07 -0.02 -0.01 -0.04 0.93 0.93 2jqzA4 LEU 19 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.84 2jqzA4 CYS 20 H 0.10 0.55 0.28 -0.55 8.50 8.89 2jqzA4 CYS 20 HA -0.18 -0.02 0.54 -0.75 4.58 4.16 2jqzA4 CYS 20 HB2 -0.15 0.26 0.21 -0.04 2.97 3.25 2jqzA4 CYS 20 HB3 -0.08 0.08 -0.06 -0.04 2.97 2.87 2jqzA4 ALA 21 H -0.27 0.60 0.11 -0.55 8.40 8.29 2jqzA4 ALA 21 HA 0.02 0.02 0.99 -0.75 4.34 4.62 2jqzA4 ALA 21 HB3 0.06 0.03 -0.04 -0.04 1.41 1.42 2jqzA4 LYS 22 H -0.01 0.53 0.04 -0.55 8.42 8.42 2jqzA4 LYS 22 HA -0.05 0.23 1.00 -0.75 4.32 4.74 2jqzA4 LYS 22 HB2 -0.02 -0.06 -0.08 -0.04 1.87 1.67 2jqzA4 LYS 22 HB3 -0.03 0.00 0.07 -0.04 1.79 1.80 2jqzA4 LYS 22 HG2 -0.03 -0.13 -0.43 -0.04 1.46 0.83 2jqzA4 LYS 22 HG3 -0.03 0.01 -0.17 -0.04 1.46 1.23 2jqzA4 LYS 22 HD2 -0.04 0.00 -0.06 -0.04 1.69 1.55 2jqzA4 LYS 22 HD3 -0.06 0.19 -0.21 -0.04 1.68 1.56 2jqzA4 LYS 22 HE2 -0.05 0.04 -0.11 -0.04 2.99 2.83 2jqzA4 LYS 22 HE3 -0.05 -0.05 -0.24 -0.04 2.99 2.60 2jqzA4 ASN 23 H -0.03 0.14 0.22 -0.55 8.53 8.31 2jqzA4 ASN 23 HA -0.01 0.07 0.44 -0.75 4.76 4.51 2jqzA4 ASN 23 HB2 -0.01 -0.07 -0.05 -0.04 2.88 2.71 2jqzA4 ASN 23 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.75 2jqzA4 ASN 23 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.94 2jqzA4 ASN 23 HD22 -0.00 -0.04 -0.06 -0.04 7.74 7.59 2jqzA4 LEU 24 H -0.02 0.49 0.05 -0.55 8.37 8.35 2jqzA4 LEU 24 HA -0.01 0.05 0.54 -0.75 4.35 4.18 2jqzA4 LEU 24 HB2 -0.02 -0.20 -0.18 -0.04 1.64 1.21 2jqzA4 LEU 24 HB3 0.00 0.14 0.07 -0.04 1.64 1.81 2jqzA4 LEU 24 HG 0.01 0.01 -0.17 -0.04 1.64 1.45 2jqzA4 LEU 24 HD13 0.04 -0.02 -0.12 -0.04 0.93 0.80 2jqzA4 LEU 24 HD23 0.03 -0.01 -0.20 -0.04 0.89 0.67 2jqzA4 VAL 25 H -0.01 0.14 0.16 -0.55 8.24 7.97 2jqzA4 VAL 25 HA 0.01 0.04 0.39 -0.75 4.13 3.82 2jqzA4 VAL 25 HB -0.01 0.08 0.04 -0.04 2.12 2.18 2jqzA4 VAL 25 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 2jqzA4 VAL 25 HG23 0.02 -0.04 -0.13 -0.04 0.95 0.75 2jqzA4 LYS 26 H 0.02 0.18 0.21 -0.55 8.42 8.28 2jqzA4 LYS 26 HA 0.01 0.08 0.44 -0.75 4.32 4.10 2jqzA4 LYS 26 HB2 -0.02 0.19 0.16 -0.04 1.87 2.16 2jqzA4 LYS 26 HB3 0.00 0.02 0.12 -0.04 1.79 1.89 2jqzA4 LYS 26 HG2 0.05 -0.08 -0.10 -0.04 1.46 1.30 2jqzA4 LYS 26 HG3 0.06 -0.03 -0.68 -0.04 1.46 0.78 2jqzA4 LYS 26 HD2 0.05 -0.05 -0.02 -0.04 1.69 1.63 2jqzA4 LYS 26 HD3 0.16 -0.13 -0.08 -0.04 1.68 1.59 2jqzA4 LYS 26 HE2 -0.08 0.43 0.14 -0.04 2.99 3.44 2jqzA4 LYS 26 HE3 -0.09 -0.10 0.04 -0.04 2.99 2.80 2jqzA4 LYS 27 H 0.03 -0.07 -0.89 -0.55 8.42 6.94 2jqzA4 LYS 27 HA 0.04 -0.02 0.21 -0.75 4.32 3.80 2jqzA4 LYS 27 HB2 0.05 0.04 -0.12 -0.04 1.87 1.80 2jqzA4 LYS 27 HB3 0.05 -0.03 -0.03 -0.04 1.79 1.74 2jqzA4 LYS 27 HG2 0.04 0.25 -0.27 -0.04 1.46 1.43 2jqzA4 LYS 27 HG3 0.05 -0.07 -0.11 -0.04 1.46 1.29 2jqzA4 LYS 27 HD2 0.04 -0.06 -0.06 -0.04 1.69 1.57 2jqzA4 LYS 27 HD3 0.03 0.11 -0.03 -0.04 1.68 1.75 2jqzA4 LYS 27 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 2jqzA4 LYS 27 HE3 0.05 -0.01 -0.04 -0.04 2.99 2.95 2jqzA4 ASP 28 H 0.06 0.29 0.31 -0.55 8.40 8.51 2jqzA4 ASP 28 HA 0.11 0.08 0.85 -0.75 4.63 4.92 2jqzA4 ASP 28 HB2 0.08 -0.00 0.04 -0.04 2.71 2.79 2jqzA4 ASP 28 HB3 0.10 -0.05 0.03 -0.04 2.70 2.75 2jqzA4 PHE 29 H 0.24 0.12 0.09 -0.55 8.34 8.24 2jqzA4 PHE 29 HA 0.04 0.10 0.31 -0.75 4.62 4.32 2jqzA4 PHE 29 HB2 0.05 0.02 0.13 -0.04 3.15 3.31 2jqzA4 PHE 29 HB3 0.08 -0.14 0.18 -0.04 3.06 3.15 2jqzA4 PHE 29 HD2 0.08 -0.04 -0.01 -0.04 7.28 7.27 2jqzA4 PHE 29 HE2 0.07 -0.01 -0.03 -0.04 7.38 7.36 2jqzA4 PHE 29 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.28 2jqzA4 PHE 30 H 0.43 0.02 -0.04 -0.55 8.34 8.19 2jqzA4 PHE 30 HA -0.21 0.04 0.32 -0.75 4.62 4.02 2jqzA4 PHE 30 HB2 0.15 -0.04 0.10 -0.04 3.15 3.31 2jqzA4 PHE 30 HB3 0.06 -0.02 -0.02 -0.04 3.06 3.03 2jqzA4 PHE 30 HD2 0.03 -0.01 -0.04 -0.04 7.28 7.22 2jqzA4 PHE 30 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 2jqzA4 PHE 30 HZ 0.01 -0.01 0.01 -0.04 7.32 7.29 2jqzA4 ARG 31 H 0.05 0.04 -1.07 -0.55 8.46 6.93 2jqzA4 ARG 31 HA -0.14 0.10 0.86 -0.75 4.34 4.40 2jqzA4 ARG 31 HB2 0.05 0.03 0.06 -0.04 1.90 2.00 2jqzA4 ARG 31 HB3 0.02 -0.06 0.11 -0.04 1.80 1.82 2jqzA4 ARG 31 HG2 0.10 0.05 -0.14 -0.04 1.67 1.65 2jqzA4 ARG 31 HG3 0.16 -0.13 -0.15 -0.04 1.67 1.51 2jqzA4 ARG 31 HD2 0.08 -0.04 -0.02 -0.04 3.22 3.19 2jqzA4 ARG 31 HD3 0.07 0.03 -0.02 -0.04 3.22 3.26 2jqzA4 LEU 32 H -0.05 0.11 0.21 -0.55 8.37 8.10 2jqzA4 LEU 32 HA -0.04 0.26 0.83 -0.75 4.35 4.65 2jqzA4 LEU 32 HB2 -0.09 -0.05 -0.03 -0.04 1.64 1.42 2jqzA4 LEU 32 HB3 -0.04 -0.10 -0.01 -0.04 1.64 1.46 2jqzA4 LEU 32 HG -0.09 -0.03 -0.10 -0.04 1.64 1.38 2jqzA4 LEU 32 HD13 -0.04 -0.03 -0.14 -0.04 0.93 0.67 2jqzA4 LEU 32 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.66 2jqzA4 PRO 33 HA 0.07 0.00 0.65 -0.51 4.44 4.66 2jqzA4 PRO 33 HB2 0.07 -0.07 -0.06 -0.04 2.28 2.18 2jqzA4 PRO 33 HB3 0.05 0.04 0.00 -0.04 2.02 2.08 2jqzA4 PRO 33 HG2 0.03 0.10 -0.08 -0.04 2.03 2.04 2jqzA4 PRO 33 HG3 0.02 0.36 -0.19 -0.04 2.03 2.18 2jqzA4 PRO 33 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 2jqzA4 PRO 33 HD3 -0.00 0.18 0.24 -0.04 3.65 4.02 2jqzA4 ASP 34 H 0.15 -0.10 0.07 -0.55 8.40 7.98 2jqzA4 ASP 34 HA 0.12 0.69 1.02 -0.75 4.63 5.71 2jqzA4 ASP 34 HB2 0.28 -0.22 0.15 -0.04 2.71 2.88 2jqzA4 ASP 34 HB3 0.16 0.03 -0.10 -0.04 2.70 2.74 2jqzA4 PRO 35 HA 0.25 0.11 0.48 -0.51 4.44 4.76 2jqzA4 PRO 35 HB2 0.59 0.03 -0.10 -0.04 2.28 2.76 2jqzA4 PRO 35 HB3 0.20 0.01 -0.01 -0.04 2.02 2.18 2jqzA4 PRO 35 HG2 0.13 -0.03 0.09 -0.04 2.03 2.19 2jqzA4 PRO 35 HG3 0.06 0.04 -0.06 -0.04 2.03 2.03 2jqzA4 PRO 35 HD2 0.10 0.49 0.23 -0.04 3.68 4.46 2jqzA4 PRO 35 HD3 0.10 0.11 -0.19 -0.04 3.65 3.63 2jqzA4 PHE 36 H 0.08 0.46 0.42 -0.55 8.34 8.75 2jqzA4 PHE 36 HA 0.13 0.27 0.60 -0.75 4.62 4.86 2jqzA4 PHE 36 HB2 -0.01 0.37 0.05 -0.04 3.15 3.51 2jqzA4 PHE 36 HB3 0.13 -0.11 -0.14 -0.04 3.06 2.90 2jqzA4 PHE 36 HD2 0.07 0.08 -0.01 -0.04 7.28 7.38 2jqzA4 PHE 36 HE2 0.07 -0.03 -0.24 -0.04 7.38 7.14 2jqzA4 PHE 36 HZ -0.08 0.01 -0.13 -0.04 7.32 7.08 2jqzA4 ALA 37 H -0.34 0.37 0.27 -0.55 8.40 8.16 2jqzA4 ALA 37 HA -0.45 0.25 1.29 -0.75 4.34 4.67 2jqzA4 ALA 37 HB3 -0.73 -0.00 0.02 -0.04 1.41 0.66 2jqzA4 LYS 38 H -0.12 0.83 0.33 -0.55 8.42 8.90 2jqzA4 LYS 38 HA -0.07 0.29 1.00 -0.75 4.32 4.78 2jqzA4 LYS 38 HB2 0.05 -0.09 -0.12 -0.04 1.87 1.67 2jqzA4 LYS 38 HB3 0.06 -0.03 0.01 -0.04 1.79 1.78 2jqzA4 LYS 38 HG2 -0.03 0.06 0.08 -0.04 1.46 1.52 2jqzA4 LYS 38 HG3 0.09 0.05 0.16 -0.04 1.46 1.72 2jqzA4 LYS 38 HD2 0.10 -0.00 -0.07 -0.04 1.69 1.68 2jqzA4 LYS 38 HD3 -0.25 -0.06 -0.11 -0.04 1.68 1.22 2jqzA4 LYS 38 HE2 -0.31 -0.01 -0.07 -0.04 2.99 2.56 2jqzA4 LYS 38 HE3 -0.17 -0.02 -0.07 -0.04 2.99 2.70 2jqzA4 VAL 39 H -0.17 0.41 0.10 -0.55 8.24 8.03 2jqzA4 VAL 39 HA -0.07 0.08 0.78 -0.75 4.13 4.17 2jqzA4 VAL 39 HB -0.40 -0.07 0.03 -0.04 2.12 1.63 2jqzA4 VAL 39 HG13 -0.01 -0.02 -0.30 -0.04 0.97 0.61 2jqzA4 VAL 39 HG23 -0.13 0.00 -0.07 -0.04 0.95 0.72 2jqzA4 VAL 40 H 0.00 0.41 0.34 -0.55 8.24 8.44 2jqzA4 VAL 40 HA 0.01 0.27 0.96 -0.75 4.13 4.61 2jqzA4 VAL 40 HB 0.03 -0.00 0.04 -0.04 2.12 2.15 2jqzA4 VAL 40 HG13 0.06 0.03 -0.23 -0.04 0.97 0.79 2jqzA4 VAL 40 HG23 0.05 0.08 0.04 -0.04 0.95 1.08 2jqzA4 VAL 41 H 0.02 0.36 0.21 -0.55 8.24 8.29 2jqzA4 VAL 41 HA 0.03 0.12 1.00 -0.75 4.13 4.53 2jqzA4 VAL 41 HB 0.04 -0.06 0.23 -0.04 2.12 2.29 2jqzA4 VAL 41 HG13 0.05 -0.03 -0.13 -0.04 0.97 0.82 2jqzA4 VAL 41 HG23 0.03 0.04 -0.05 -0.04 0.95 0.93 2jqzA4 ASP 42 H 0.03 0.31 0.27 -0.55 8.40 8.46 2jqzA4 ASP 42 HA 0.02 0.04 0.48 -0.75 4.63 4.42 2jqzA4 ASP 42 HB2 0.02 -0.02 0.09 -0.04 2.71 2.77 2jqzA4 ASP 42 HB3 0.02 0.18 0.34 -0.04 2.70 3.20 2jqzA4 GLY 43 H 0.02 0.40 0.44 -0.55 8.43 8.75 2jqzA4 GLY 43 HA2 0.02 0.00 0.36 -0.51 4.01 3.88 2jqzA4 GLY 43 HA3 0.03 0.12 0.74 -0.51 4.01 4.39 2jqzA4 SER 44 H 0.03 0.47 0.14 -0.55 8.46 8.56 2jqzA4 SER 44 HA 0.03 0.21 0.91 -0.75 4.49 4.89 2jqzA4 SER 44 HB2 0.06 -0.02 0.04 -0.04 3.95 3.98 2jqzA4 SER 44 HB3 0.05 -0.03 0.09 -0.04 3.93 4.00 2jqzA4 GLY 45 H 0.02 0.17 0.11 -0.55 8.43 8.19 2jqzA4 GLY 45 HA2 0.00 0.19 0.69 -0.51 4.01 4.38 2jqzA4 GLY 45 HA3 0.00 0.03 0.41 -0.51 4.01 3.95 2jqzA4 GLN 46 H 0.02 0.23 -0.56 -0.55 8.47 7.62 2jqzA4 GLN 46 HA -0.02 0.17 0.87 -0.75 4.36 4.63 2jqzA4 GLN 46 HB2 0.05 -0.07 0.09 -0.04 2.15 2.19 2jqzA4 GLN 46 HB3 0.09 0.06 -0.05 -0.04 2.02 2.08 2jqzA4 GLN 46 HG2 0.06 0.09 -0.03 -0.04 2.40 2.48 2jqzA4 GLN 46 HG3 0.06 -0.11 -0.13 -0.04 2.39 2.17 2jqzA4 GLN 46 HE21 0.24 -0.00 -0.01 -0.04 6.97 7.16 2jqzA4 GLN 46 HE22 0.14 0.03 -0.02 -0.04 7.69 7.80 2jqzA4 CYS 47 H -0.12 0.22 0.20 -0.55 8.50 8.25 2jqzA4 CYS 47 HA -0.04 0.43 1.05 -0.75 4.58 5.27 2jqzA4 CYS 47 HB2 -0.09 0.04 0.06 -0.04 2.97 2.95 2jqzA4 CYS 47 HB3 -0.05 -0.01 -0.03 -0.04 2.97 2.83 2jqzA4 HIS 48 H -0.08 0.49 0.36 -0.55 8.41 8.64 2jqzA4 HIS 48 HA -0.13 0.18 0.70 -0.75 4.63 4.63 2jqzA4 HIS 48 HB2 -0.61 -0.08 -0.04 -0.04 3.26 2.50 2jqzA4 HIS 48 HB3 -0.86 0.01 0.07 -0.04 3.20 2.38 2jqzA4 HIS 48 HD2 -0.08 -0.05 -0.47 -0.04 6.97 6.32 2jqzA4 HIS 48 HE1 0.08 -0.01 0.02 -0.04 7.75 7.80 2jqzA4 SER 49 H -0.03 0.25 0.18 -0.55 8.46 8.32 2jqzA4 SER 49 HA -0.09 0.16 0.72 -0.75 4.49 4.53 2jqzA4 SER 49 HB2 0.08 0.12 0.09 -0.04 3.95 4.20 2jqzA4 SER 49 HB3 0.01 0.04 -0.00 -0.04 3.93 3.94 2jqzA4 THR 50 H -0.08 0.49 0.29 -0.55 8.28 8.43 2jqzA4 THR 50 HA 0.09 0.15 0.93 -0.75 4.39 4.80 2jqzA4 THR 50 HB -0.12 0.07 0.10 -0.04 4.32 4.33 2jqzA4 THR 50 HG23 0.05 -0.01 -0.09 -0.04 1.22 1.13 2jqzA4 ASP 51 H 0.14 0.10 0.20 -0.55 8.40 8.29 2jqzA4 ASP 51 HA 0.06 0.00 0.31 -0.75 4.63 4.25 2jqzA4 ASP 51 HB2 0.24 0.04 0.11 -0.04 2.71 3.05 2jqzA4 ASP 51 HB3 0.11 0.06 0.14 -0.04 2.70 2.97 2jqzA4 THR 52 H 0.05 0.05 0.20 -0.55 8.28 8.02 2jqzA4 THR 52 HA 0.38 0.31 0.76 -0.75 4.39 5.08 2jqzA4 THR 52 HB -0.11 -0.05 0.02 -0.04 4.32 4.14 2jqzA4 THR 52 HG23 0.09 0.01 -0.22 -0.04 1.22 1.06 2jqzA4 VAL 53 H 0.29 0.58 0.07 -0.55 8.24 8.63 2jqzA4 VAL 53 HA 0.06 0.13 0.93 -0.75 4.13 4.50 2jqzA4 VAL 53 HB 0.07 -0.04 0.17 -0.04 2.12 2.28 2jqzA4 VAL 53 HG13 -0.07 0.02 -0.10 -0.04 0.97 0.78 2jqzA4 VAL 53 HG23 -0.00 0.01 -0.06 -0.04 0.95 0.85 2jqzA4 LYS 54 H 0.02 0.16 0.07 -0.55 8.42 8.11 2jqzA4 LYS 54 HA 0.04 -0.06 0.33 -0.75 4.32 3.87 2jqzA4 LYS 54 HB2 -0.01 0.03 0.07 -0.04 1.87 1.92 2jqzA4 LYS 54 HB3 -0.00 0.01 0.01 -0.04 1.79 1.77 2jqzA4 LYS 54 HG2 -0.01 0.01 0.01 -0.04 1.46 1.43 2jqzA4 LYS 54 HG3 -0.01 -0.04 -0.04 -0.04 1.46 1.34 2jqzA4 LYS 54 HD2 0.00 -0.02 0.13 -0.04 1.69 1.76 2jqzA4 LYS 54 HD3 -0.01 0.02 0.05 -0.04 1.68 1.69 2jqzA4 LYS 54 HE2 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2jqzA4 LYS 54 HE3 -0.01 0.04 0.05 -0.04 2.99 3.03 2jqzA4 ASN 55 H 0.02 0.00 0.04 -0.55 8.53 8.05 2jqzA4 ASN 55 HA -0.00 0.11 0.28 -0.75 4.76 4.39 2jqzA4 ASN 55 HB2 -0.05 0.02 0.07 -0.04 2.88 2.88 2jqzA4 ASN 55 HB3 -0.04 -0.01 0.04 -0.04 2.79 2.74 2jqzA4 ASN 55 HD21 -0.03 0.23 -0.04 -0.04 7.03 7.14 2jqzA4 ASN 55 HD22 -0.03 -0.05 -0.18 -0.04 7.74 7.44 2jqzA4 THR 56 H 0.00 0.52 0.16 -0.55 8.28 8.41 2jqzA4 THR 56 HA -0.04 0.12 0.76 -0.75 4.39 4.48 2jqzA4 THR 56 HB -0.03 0.26 -0.35 -0.04 4.32 4.15 2jqzA4 THR 56 HG23 -0.05 -0.04 -0.30 -0.04 1.22 0.79 2jqzA4 LEU 57 H -0.04 0.19 0.14 -0.55 8.37 8.11 2jqzA4 LEU 57 HA -0.02 0.29 0.97 -0.75 4.35 4.84 2jqzA4 LEU 57 HB2 -0.03 0.01 0.09 -0.04 1.64 1.67 2jqzA4 LEU 57 HB3 -0.02 -0.06 0.23 -0.04 1.64 1.75 2jqzA4 LEU 57 HG -0.03 -0.02 -0.15 -0.04 1.64 1.39 2jqzA4 LEU 57 HD13 -0.01 -0.00 0.02 -0.04 0.93 0.89 2jqzA4 LEU 57 HD23 -0.01 0.02 0.03 -0.04 0.89 0.88 2jqzA4 ASP 58 H -0.07 0.05 -0.15 -0.55 8.40 7.68 2jqzA4 ASP 58 HA -0.09 0.17 0.48 -0.75 4.63 4.43 2jqzA4 ASP 58 HB2 -0.08 0.09 0.18 -0.04 2.71 2.86 2jqzA4 ASP 58 HB3 -0.06 -0.01 0.08 -0.04 2.70 2.68 2jqzA4 PRO 59 HA -0.28 0.14 0.48 -0.51 4.44 4.26 2jqzA4 PRO 59 HB2 -0.95 0.03 0.00 -0.04 2.28 1.33 2jqzA4 PRO 59 HB3 -0.21 0.07 0.03 -0.04 2.02 1.87 2jqzA4 PRO 59 HG2 -0.63 -0.05 -0.14 -0.04 2.03 1.16 2jqzA4 PRO 59 HG3 -0.08 0.03 -0.10 -0.04 2.03 1.84 2jqzA4 PRO 59 HD2 -0.16 0.24 -0.10 -0.04 3.68 3.62 2jqzA4 PRO 59 HD3 -0.10 0.07 -0.20 -0.04 3.65 3.39 2jqzA4 LYS 60 H -0.76 0.29 0.16 -0.55 8.42 7.55 2jqzA4 LYS 60 HA -0.57 -0.03 0.65 -0.75 4.32 3.62 2jqzA4 LYS 60 HB2 -0.17 0.08 0.19 -0.04 1.87 1.93 2jqzA4 LYS 60 HB3 -0.24 0.04 -0.30 -0.04 1.79 1.25 2jqzA4 LYS 60 HG2 -0.12 0.03 -0.44 -0.04 1.46 0.89 2jqzA4 LYS 60 HG3 -0.10 0.00 -0.07 -0.04 1.46 1.25 2jqzA4 LYS 60 HD2 -0.25 -0.08 0.12 -0.04 1.69 1.44 2jqzA4 LYS 60 HD3 -0.10 0.01 -0.04 -0.04 1.68 1.50 2jqzA4 LYS 60 HE2 -0.08 -0.00 -0.03 -0.04 2.99 2.83 2jqzA4 LYS 60 HE3 -0.14 0.04 -0.07 -0.04 2.99 2.78 2jqzA4 TRP 61 H -0.02 0.26 0.19 -0.55 7.97 7.85 2jqzA4 TRP 61 HA 0.03 0.20 0.89 -0.75 4.62 4.98 2jqzA4 TRP 61 HB2 0.06 0.09 0.05 -0.04 3.23 3.38 2jqzA4 TRP 61 HB3 0.06 -0.07 0.08 -0.04 3.23 3.26 2jqzA4 TRP 61 HD1 0.06 -0.03 -0.04 -0.04 7.22 7.17 2jqzA4 TRP 61 HE1 0.10 0.26 -0.01 -0.04 10.20 10.51 2jqzA4 TRP 61 HE3 0.04 0.06 -0.28 -0.04 7.59 7.37 2jqzA4 TRP 61 HZ2 0.04 -0.05 -0.54 -0.04 7.44 6.85 2jqzA4 TRP 61 HZ3 0.00 0.02 -0.31 -0.04 7.13 6.80 2jqzA4 TRP 61 HH2 -0.03 0.01 -0.22 -0.04 7.19 6.91 2jqzA4 ASN 62 H 0.20 0.22 0.37 -0.55 8.53 8.78 2jqzA4 ASN 62 HA 0.13 -0.02 0.28 -0.75 4.76 4.39 2jqzA4 ASN 62 HB2 0.07 -0.04 0.16 -0.04 2.88 3.03 2jqzA4 ASN 62 HB3 0.05 0.02 0.04 -0.04 2.79 2.86 2jqzA4 ASN 62 HD21 0.03 -0.07 0.15 -0.04 7.03 7.10 2jqzA4 ASN 62 HD22 0.02 -0.04 -0.00 -0.04 7.74 7.68 2jqzA4 GLN 63 H 0.20 0.16 -0.39 -0.55 8.47 7.89 2jqzA4 GLN 63 HA -0.21 0.19 0.90 -0.75 4.36 4.49 2jqzA4 GLN 63 HB2 0.08 -0.10 0.01 -0.04 2.15 2.11 2jqzA4 GLN 63 HB3 -0.32 0.01 -0.04 -0.04 2.02 1.62 2jqzA4 GLN 63 HG2 -0.06 0.05 -0.02 -0.04 2.40 2.33 2jqzA4 GLN 63 HG3 0.13 0.29 -0.05 -0.04 2.39 2.72 2jqzA4 GLN 63 HE21 0.14 0.15 0.10 -0.04 6.97 7.32 2jqzA4 GLN 63 HE22 0.11 -0.11 0.15 -0.04 7.69 7.79 2jqzA4 HIS 64 H -0.80 0.24 0.14 -0.55 8.41 7.44 2jqzA4 HIS 64 HA -0.06 0.26 0.98 -0.75 4.63 5.06 2jqzA4 HIS 64 HB2 -0.08 -0.00 -0.32 -0.04 3.26 2.82 2jqzA4 HIS 64 HB3 -0.05 -0.02 -0.22 -0.04 3.20 2.87 2jqzA4 HIS 64 HD2 -0.05 0.07 -0.09 -0.04 6.97 6.86 2jqzA4 HIS 64 HE1 -0.08 -0.02 -0.01 -0.04 7.75 7.60 2jqzA4 TYR 65 H 0.12 0.48 0.17 -0.55 8.29 8.51 2jqzA4 TYR 65 HA -0.12 0.19 0.95 -0.75 4.56 4.83 2jqzA4 TYR 65 HB2 -0.10 -0.00 0.03 -0.04 3.06 2.94 2jqzA4 TYR 65 HB3 -0.31 0.04 -0.09 -0.04 2.98 2.58 2jqzA4 TYR 65 HD2 -0.38 0.04 -0.11 -0.04 7.15 6.67 2jqzA4 TYR 65 HE2 -0.03 0.02 -0.13 -0.04 6.85 6.66 2jqzA4 ASP 66 H -0.05 0.18 0.09 -0.55 8.40 8.07 2jqzA4 ASP 66 HA -0.05 0.36 0.83 -0.75 4.63 5.02 2jqzA4 ASP 66 HB2 -0.11 -0.00 -0.16 -0.04 2.71 2.40 2jqzA4 ASP 66 HB3 -0.04 -0.02 -0.10 -0.04 2.70 2.50 2jqzA4 LEU 67 H -0.10 0.60 0.31 -0.55 8.37 8.64 2jqzA4 LEU 67 HA -0.31 0.13 0.87 -0.75 4.35 4.29 2jqzA4 LEU 67 HB2 -0.03 0.01 -0.01 -0.04 1.64 1.57 2jqzA4 LEU 67 HB3 -0.04 0.01 -0.01 -0.04 1.64 1.56 2jqzA4 LEU 67 HG -0.03 -0.04 -0.57 -0.04 1.64 0.96 2jqzA4 LEU 67 HD13 -0.00 -0.02 -0.20 -0.04 0.93 0.67 2jqzA4 LEU 67 HD23 -0.03 0.09 -0.21 -0.04 0.89 0.70 2jqzA4 TYR 68 H -0.28 0.10 0.07 -0.55 8.29 7.63 2jqzA4 TYR 68 HA 0.02 0.28 0.30 -0.75 4.56 4.40 2jqzA4 TYR 68 HB2 0.02 -0.03 -0.07 -0.04 3.06 2.94 2jqzA4 TYR 68 HB3 0.02 -0.01 -0.22 -0.04 2.98 2.72 2jqzA4 TYR 68 HD2 0.02 -0.02 -0.19 -0.04 7.15 6.93 2jqzA4 TYR 68 HE2 0.03 0.02 -0.08 -0.04 6.85 6.77 2jqzA4 ILE 69 H 0.14 0.35 0.22 -0.55 8.25 8.41 2jqzA4 ILE 69 HA 0.07 0.08 0.85 -0.75 4.18 4.42 2jqzA4 ILE 69 HB 0.04 0.04 0.16 -0.04 1.89 2.09 2jqzA4 ILE 69 HG12 0.06 0.41 0.16 -0.04 1.49 2.08 2jqzA4 ILE 69 HG13 0.03 -0.03 -0.03 -0.04 1.21 1.13 2jqzA4 ILE 69 HG23 0.03 -0.02 -0.18 -0.04 0.93 0.72 2jqzA4 ILE 69 HD13 0.02 0.00 -0.32 -0.04 0.88 0.54 2jqzA4 GLY 70 H 0.05 0.12 0.01 -0.55 8.43 8.06 2jqzA4 GLY 70 HA2 0.03 0.14 0.37 -0.51 4.01 4.04 2jqzA4 GLY 70 HA3 0.03 0.01 0.30 -0.51 4.01 3.83 2jqzA4 LYS 71 H 0.01 0.12 0.07 -0.55 8.42 8.08 2jqzA4 LYS 71 HA 0.01 0.15 0.38 -0.75 4.32 4.11 2jqzA4 LYS 71 HB2 0.01 0.05 0.13 -0.04 1.87 2.01 2jqzA4 LYS 71 HB3 0.01 -0.10 0.13 -0.04 1.79 1.79 2jqzA4 LYS 71 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 2jqzA4 LYS 71 HG3 0.01 0.01 -0.20 -0.04 1.46 1.24 2jqzA4 LYS 71 HD2 0.01 0.03 0.04 -0.04 1.69 1.73 2jqzA4 LYS 71 HD3 0.01 -0.00 0.01 -0.04 1.68 1.65 2jqzA4 LYS 71 HE2 0.01 -0.04 0.01 -0.04 2.99 2.93 2jqzA4 LYS 71 HE3 0.01 0.04 0.15 -0.04 2.99 3.15 2jqzA4 SER 72 H 0.01 0.06 -0.16 -0.55 8.46 7.83 2jqzA4 SER 72 HA 0.01 0.23 0.89 -0.75 4.49 4.87 2jqzA4 SER 72 HB2 0.01 0.03 -0.03 -0.04 3.95 3.92 2jqzA4 SER 72 HB3 0.01 -0.01 0.13 -0.04 3.93 4.02 2jqzA4 ASP 73 H 0.02 0.39 -0.41 -0.55 8.40 7.86 2jqzA4 ASP 73 HA 0.02 0.27 0.89 -0.75 4.63 5.06 2jqzA4 ASP 73 HB2 0.03 -0.12 0.01 -0.04 2.71 2.59 2jqzA4 ASP 73 HB3 0.04 -0.01 0.05 -0.04 2.70 2.74 2jqzA4 SER 74 H 0.03 0.38 0.27 -0.55 8.46 8.58 2jqzA4 SER 74 HA 0.02 0.10 0.74 -0.75 4.49 4.60 2jqzA4 SER 74 HB2 0.02 -0.11 -0.06 -0.04 3.95 3.75 2jqzA4 SER 74 HB3 0.02 0.02 0.01 -0.04 3.93 3.93 2jqzA4 VAL 75 H 0.02 0.48 0.28 -0.55 8.24 8.48 2jqzA4 VAL 75 HA 0.02 0.10 1.14 -0.75 4.13 4.64 2jqzA4 VAL 75 HB 0.02 0.01 0.08 -0.04 2.12 2.19 2jqzA4 VAL 75 HG13 0.01 0.01 -0.14 -0.04 0.97 0.82 2jqzA4 VAL 75 HG23 0.02 -0.01 -0.19 -0.04 0.95 0.73 2jqzA4 THR 76 H 0.02 0.49 0.31 -0.55 8.28 8.55 2jqzA4 THR 76 HA 0.02 0.16 1.19 -0.75 4.39 5.01 2jqzA4 THR 76 HB 0.04 -0.03 0.14 -0.04 4.32 4.43 2jqzA4 THR 76 HG23 0.04 -0.01 -0.26 -0.04 1.22 0.94 2jqzA4 ILE 77 H 0.02 0.27 0.21 -0.55 8.25 8.19 2jqzA4 ILE 77 HA -0.01 0.07 0.98 -0.75 4.18 4.46 2jqzA4 ILE 77 HB 0.02 -0.01 0.13 -0.04 1.89 1.99 2jqzA4 ILE 77 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 2jqzA4 ILE 77 HG13 0.02 -0.03 -0.08 -0.04 1.21 1.08 2jqzA4 ILE 77 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 2jqzA4 ILE 77 HD13 0.08 0.00 -0.06 -0.04 0.88 0.86 2jqzA4 SER 78 H 0.00 0.56 0.36 -0.55 8.46 8.84 2jqzA4 SER 78 HA -0.06 0.07 1.12 -0.75 4.49 4.87 2jqzA4 SER 78 HB2 0.03 -0.06 0.04 -0.04 3.95 3.92 2jqzA4 SER 78 HB3 0.12 -0.00 -0.04 -0.04 3.93 3.97 2jqzA4 VAL 79 H -0.34 0.26 0.15 -0.55 8.24 7.76 2jqzA4 VAL 79 HA -0.30 0.21 1.12 -0.75 4.13 4.40 2jqzA4 VAL 79 HB -0.24 0.01 0.19 -0.04 2.12 2.03 2jqzA4 VAL 79 HG13 -0.06 0.03 -0.11 -0.04 0.97 0.79 2jqzA4 VAL 79 HG23 -0.19 -0.02 -0.23 -0.04 0.95 0.47 2jqzA4 TRP 80 H -0.53 0.53 0.28 -0.55 7.97 7.70 2jqzA4 TRP 80 HA -0.26 0.07 1.04 -0.75 4.62 4.72 2jqzA4 TRP 80 HB2 -0.88 -0.03 -0.04 -0.04 3.23 2.24 2jqzA4 TRP 80 HB3 -0.03 0.21 0.05 -0.04 3.23 3.41 2jqzA4 TRP 80 HD1 -0.36 -0.03 -0.35 -0.04 7.22 6.44 2jqzA4 TRP 80 HE1 0.00 0.01 -0.15 -0.04 10.20 10.02 2jqzA4 TRP 80 HE3 0.12 0.12 -0.42 -0.04 7.59 7.37 2jqzA4 TRP 80 HZ2 0.08 -0.01 -0.09 -0.04 7.44 7.38 2jqzA4 TRP 80 HZ3 0.10 0.08 -0.22 -0.04 7.13 7.04 2jqzA4 TRP 80 HH2 0.04 -0.00 -0.10 -0.04 7.19 7.08 2jqzA4 ASN 81 H 0.18 0.65 -0.03 -0.55 8.53 8.79 2jqzA4 ASN 81 HA 0.22 0.17 0.65 -0.75 4.76 5.05 2jqzA4 ASN 81 HB2 0.08 0.17 -0.09 -0.04 2.88 3.00 2jqzA4 ASN 81 HB3 0.14 -0.26 0.08 -0.04 2.79 2.71 2jqzA4 ASN 81 HD21 0.04 0.16 -0.06 -0.04 7.03 7.12 2jqzA4 ASN 81 HD22 0.03 0.07 -0.03 -0.04 7.74 7.77 2jqzA4 HIS 82 H 0.60 0.66 0.19 -0.55 8.41 9.32 2jqzA4 HIS 82 HA 0.32 0.05 0.25 -0.75 4.63 4.50 2jqzA4 HIS 82 HB2 0.12 0.06 0.11 -0.04 3.26 3.52 2jqzA4 HIS 82 HB3 0.16 0.01 0.16 -0.04 3.20 3.48 2jqzA4 HIS 82 HD2 -0.22 0.01 -0.01 -0.04 6.97 6.71 2jqzA4 HIS 82 HE1 -0.07 0.01 -0.06 -0.04 7.75 7.60 2jqzA4 LYS 83 H 0.21 -0.06 -0.35 -0.55 8.42 7.67 2jqzA4 LYS 83 HA -0.01 0.12 0.42 -0.75 4.32 4.10 2jqzA4 LYS 83 HB2 0.10 -0.12 0.13 -0.04 1.87 1.93 2jqzA4 LYS 83 HB3 0.06 0.10 0.03 -0.04 1.79 1.94 2jqzA4 LYS 83 HG2 0.15 -0.11 0.07 -0.04 1.46 1.53 2jqzA4 LYS 83 HG3 0.08 0.10 0.26 -0.04 1.46 1.85 2jqzA4 LYS 83 HD2 0.04 0.05 0.04 -0.04 1.69 1.78 2jqzA4 LYS 83 HD3 0.04 0.02 0.08 -0.04 1.68 1.78 2jqzA4 LYS 83 HE2 0.02 0.00 0.02 -0.04 2.99 2.99 2jqzA4 LYS 83 HE3 0.15 -0.05 -0.04 -0.04 2.99 3.00 2jqzA4 LYS 84 H 0.13 0.15 -0.07 -0.55 8.42 8.07 2jqzA4 LYS 84 HA 0.09 0.12 0.49 -0.75 4.32 4.27 2jqzA4 LYS 84 HB2 0.14 -0.03 -0.14 -0.04 1.87 1.80 2jqzA4 LYS 84 HB3 0.10 -0.01 -0.08 -0.04 1.79 1.76 2jqzA4 LYS 84 HG2 0.10 -0.09 0.03 -0.04 1.46 1.45 2jqzA4 LYS 84 HG3 0.08 0.05 -0.00 -0.04 1.46 1.55 2jqzA4 LYS 84 HD2 0.08 0.02 -0.17 -0.04 1.69 1.58 2jqzA4 LYS 84 HD3 0.07 0.03 -0.10 -0.04 1.68 1.63 2jqzA4 LYS 84 HE2 0.06 -0.00 -0.03 -0.04 2.99 2.98 2jqzA4 LYS 84 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 2jqzA4 ILE 85 H 0.18 0.57 -0.14 -0.55 8.25 8.31 2jqzA4 ILE 85 HA 0.18 0.26 0.51 -0.75 4.18 4.37 2jqzA4 ILE 85 HB 0.12 -0.01 0.02 -0.04 1.89 1.97 2jqzA4 ILE 85 HG12 0.07 0.09 0.09 -0.04 1.49 1.70 2jqzA4 ILE 85 HG13 0.01 0.06 -0.34 -0.04 1.21 0.90 2jqzA4 ILE 85 HG23 0.48 0.01 -0.23 -0.04 0.93 1.15 2jqzA4 ILE 85 HD13 0.18 -0.02 -0.09 -0.04 0.88 0.91 2jqzA4 HIS 86 H 0.06 0.29 -0.54 -0.55 8.41 7.67 2jqzA4 HIS 86 HA -0.05 0.06 0.60 -0.75 4.63 4.49 2jqzA4 HIS 86 HB2 -0.23 -0.03 0.09 -0.04 3.26 3.04 2jqzA4 HIS 86 HB3 -0.12 0.23 0.14 -0.04 3.20 3.40 2jqzA4 HIS 86 HD2 -0.05 -0.03 0.03 -0.04 6.97 6.88 2jqzA4 HIS 86 HE1 -0.01 -0.03 -0.03 -0.04 7.75 7.63 2jqzA4 LYS 87 H 0.09 0.02 -0.26 -0.55 8.42 7.72 2jqzA4 LYS 87 HA 0.02 -0.05 0.40 -0.75 4.32 3.93 2jqzA4 LYS 87 HB2 0.08 -0.07 0.16 -0.04 1.87 1.99 2jqzA4 LYS 87 HB3 0.07 0.23 0.16 -0.04 1.79 2.21 2jqzA4 LYS 87 HG2 0.06 -0.12 0.02 -0.04 1.46 1.38 2jqzA4 LYS 87 HG3 0.04 0.06 0.07 -0.04 1.46 1.59 2jqzA4 LYS 87 HD2 0.07 0.01 0.05 -0.04 1.69 1.78 2jqzA4 LYS 87 HD3 0.05 -0.07 0.02 -0.04 1.68 1.64 2jqzA4 LYS 87 HE2 0.01 0.11 0.16 -0.04 2.99 3.23 2jqzA4 LYS 87 HE3 0.04 -0.04 0.04 -0.04 2.99 2.98 2jqzA4 LYS 88 H -0.01 0.10 -1.10 -0.55 8.42 6.86 2jqzA4 LYS 88 HA -0.01 0.07 0.26 -0.75 4.32 3.89 2jqzA4 LYS 88 HB2 -0.04 0.21 -0.07 -0.04 1.87 1.93 2jqzA4 LYS 88 HB3 -0.02 -0.24 0.17 -0.04 1.79 1.66 2jqzA4 LYS 88 HG2 -0.16 0.32 -0.13 -0.04 1.46 1.45 2jqzA4 LYS 88 HG3 -0.09 -0.09 -0.03 -0.04 1.46 1.21 2jqzA4 LYS 88 HD2 -0.05 -0.10 0.04 -0.04 1.69 1.54 2jqzA4 LYS 88 HD3 -0.04 0.04 0.09 -0.04 1.68 1.73 2jqzA4 LYS 88 HE2 -0.12 0.14 0.09 -0.04 2.99 3.06 2jqzA4 LYS 88 HE3 -0.11 -0.06 0.03 -0.04 2.99 2.81 2jqzA4 GLN 89 H 0.01 0.04 0.13 -0.55 8.47 8.10 2jqzA4 GLN 89 HA 0.03 -0.00 0.32 -0.75 4.36 3.96 2jqzA4 GLN 89 HB2 0.03 0.26 -0.02 -0.04 2.15 2.39 2jqzA4 GLN 89 HB3 0.03 -0.22 0.22 -0.04 2.02 2.01 2jqzA4 GLN 89 HG2 0.01 -0.03 0.04 -0.04 2.40 2.39 2jqzA4 GLN 89 HG3 0.01 0.04 -0.15 -0.04 2.39 2.24 2jqzA4 GLN 89 HE21 0.01 -0.02 0.01 -0.04 6.97 6.93 2jqzA4 GLN 89 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2jqzA4 GLY 90 H 0.04 0.10 0.14 -0.55 8.43 8.16 2jqzA4 GLY 90 HA2 0.08 0.05 0.30 -0.51 4.01 3.93 2jqzA4 GLY 90 HA3 0.05 -0.03 0.30 -0.51 4.01 3.82 2jqzA4 ALA 91 H 0.07 0.10 -0.60 -0.55 8.40 7.43 2jqzA4 ALA 91 HA 0.10 -0.10 0.40 -0.75 4.34 3.99 2jqzA4 ALA 91 HB3 0.07 0.05 0.01 -0.04 1.41 1.50 2jqzA4 GLY 92 H 0.16 0.10 0.19 -0.55 8.43 8.34 2jqzA4 GLY 92 HA2 0.26 -0.11 0.13 -0.51 4.01 3.78 2jqzA4 GLY 92 HA3 0.41 0.27 0.49 -0.51 4.01 4.66 2jqzA4 PHE 93 H 0.21 0.20 0.18 -0.55 8.34 8.37 2jqzA4 PHE 93 HA -0.76 0.10 0.72 -0.75 4.62 3.92 2jqzA4 PHE 93 HB2 -0.40 0.06 0.06 -0.04 3.15 2.83 2jqzA4 PHE 93 HB3 -0.21 0.07 0.08 -0.04 3.06 2.96 2jqzA4 PHE 93 HD2 -1.05 0.07 -0.11 -0.04 7.28 6.15 2jqzA4 PHE 93 HE2 -0.37 0.05 -0.15 -0.04 7.38 6.86 2jqzA4 PHE 93 HZ -0.22 0.02 0.02 -0.04 7.32 7.10 2jqzA4 LEU 94 H -1.53 0.23 0.25 -0.55 8.37 6.77 2jqzA4 LEU 94 HA -0.31 0.22 0.89 -0.75 4.35 4.40 2jqzA4 LEU 94 HB2 -0.39 0.07 -0.34 -0.04 1.64 0.94 2jqzA4 LEU 94 HB3 -0.28 0.03 -0.13 -0.04 1.64 1.22 2jqzA4 LEU 94 HG -0.07 -0.05 -0.31 -0.04 1.64 1.18 2jqzA4 LEU 94 HD13 0.03 0.03 -0.35 -0.04 0.93 0.60 2jqzA4 LEU 94 HD23 -0.06 0.04 -0.01 -0.04 0.89 0.82 2jqzA4 GLY 95 H -0.88 0.47 0.20 -0.55 8.43 7.67 2jqzA4 GLY 95 HA2 -0.45 0.17 0.49 -0.51 4.01 3.71 2jqzA4 GLY 95 HA3 -0.27 0.01 0.28 -0.51 4.01 3.51 2jqzA4 CYS 96 H 0.01 0.37 0.16 -0.55 8.50 8.50 2jqzA4 CYS 96 HA -0.08 0.05 1.11 -0.75 4.58 4.91 2jqzA4 CYS 96 HB2 0.09 0.05 -0.05 -0.04 2.97 3.02 2jqzA4 CYS 96 HB3 0.30 -0.07 0.04 -0.04 2.97 3.19 2jqzA4 VAL 97 H -0.02 0.70 0.36 -0.55 8.24 8.73 2jqzA4 VAL 97 HA 0.01 0.20 0.94 -0.75 4.13 4.53 2jqzA4 VAL 97 HB 0.02 0.03 -0.03 -0.04 2.12 2.09 2jqzA4 VAL 97 HG13 -0.00 0.01 -0.01 -0.04 0.97 0.93 2jqzA4 VAL 97 HG23 0.03 -0.06 -0.19 -0.04 0.95 0.69 2jqzA4 ARG 98 H 0.02 0.24 0.14 -0.55 8.46 8.31 2jqzA4 ARG 98 HA 0.02 0.16 1.13 -0.75 4.34 4.89 2jqzA4 ARG 98 HB2 0.02 0.02 -0.22 -0.04 1.90 1.68 2jqzA4 ARG 98 HB3 0.02 0.01 0.04 -0.04 1.80 1.83 2jqzA4 ARG 98 HG2 0.02 -0.05 -0.33 -0.04 1.67 1.26 2jqzA4 ARG 98 HG3 0.02 0.03 -0.13 -0.04 1.67 1.55 2jqzA4 ARG 98 HD2 0.02 0.01 -0.12 -0.04 3.22 3.10 2jqzA4 ARG 98 HD3 0.01 0.00 -0.11 -0.04 3.22 3.09 2jqzA4 LEU 99 H 0.02 0.60 0.32 -0.55 8.37 8.76 2jqzA4 LEU 99 HA 0.02 0.11 0.90 -0.75 4.35 4.62 2jqzA4 LEU 99 HB2 0.02 0.04 0.07 -0.04 1.64 1.73 2jqzA4 LEU 99 HB3 0.02 -0.03 -0.08 -0.04 1.64 1.51 2jqzA4 LEU 99 HG 0.02 0.01 -0.16 -0.04 1.64 1.48 2jqzA4 LEU 99 HD13 0.02 0.08 -0.07 -0.04 0.93 0.92 2jqzA4 LEU 99 HD23 0.03 -0.05 -0.37 -0.04 0.89 0.46 2jqzA4 LEU 100 H 0.02 0.09 0.13 -0.55 8.37 8.06 2jqzA4 LEU 100 HA 0.02 0.19 0.69 -0.75 4.35 4.49 2jqzA4 LEU 100 HB2 0.01 -0.16 0.11 -0.04 1.64 1.57 2jqzA4 LEU 100 HB3 0.01 0.03 0.19 -0.04 1.64 1.83 2jqzA4 LEU 100 HG 0.01 0.00 0.03 -0.04 1.64 1.64 2jqzA4 LEU 100 HD13 0.01 0.02 0.01 -0.04 0.93 0.93 2jqzA4 LEU 100 HD23 0.01 0.03 -0.16 -0.04 0.89 0.73 2jqzA4 SER 101 H 0.02 0.22 0.21 -0.55 8.46 8.36 2jqzA4 SER 101 HA 0.02 0.12 0.46 -0.75 4.49 4.33 2jqzA4 SER 101 HB2 0.02 0.09 0.08 -0.04 3.95 4.10 2jqzA4 SER 101 HB3 0.02 0.32 0.22 -0.04 3.93 4.45 2jqzA4 ASN 102 H 0.01 0.10 0.01 -0.55 8.53 8.10 2jqzA4 ASN 102 HA 0.01 0.16 0.47 -0.75 4.76 4.64 2jqzA4 ASN 102 HB2 0.01 0.06 0.05 -0.04 2.88 2.96 2jqzA4 ASN 102 HB3 0.01 0.07 0.12 -0.04 2.79 2.95 2jqzA4 ASN 102 HD21 0.01 0.05 -0.25 -0.04 7.03 6.80 2jqzA4 ASN 102 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2jqzA4 ALA 103 H 0.01 0.00 -0.27 -0.55 8.40 7.60 2jqzA4 ALA 103 HA 0.01 0.10 0.43 -0.75 4.34 4.13 2jqzA4 ALA 103 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 2jqzA4 ILE 104 H 0.01 0.42 -0.39 -0.55 8.25 7.75 2jqzA4 ILE 104 HA 0.01 -0.01 0.28 -0.75 4.18 3.71 2jqzA4 ILE 104 HB 0.02 0.17 0.18 -0.04 1.89 2.21 2jqzA4 ILE 104 HG12 0.01 -0.02 -0.08 -0.04 1.49 1.36 2jqzA4 ILE 104 HG13 0.02 -0.09 -0.07 -0.04 1.21 1.03 2jqzA4 ILE 104 HG23 0.01 -0.00 -0.21 -0.04 0.93 0.69 2jqzA4 ILE 104 HD13 0.02 0.04 -0.15 -0.04 0.88 0.75 2jqzA4 ASN 105 H 0.01 0.37 -0.31 -0.55 8.53 8.06 2jqzA4 ASN 105 HA 0.01 0.08 0.47 -0.75 4.76 4.56 2jqzA4 ASN 105 HB2 0.01 0.04 0.09 -0.04 2.88 2.98 2jqzA4 ASN 105 HB3 0.01 0.08 0.21 -0.04 2.79 3.05 2jqzA4 ASN 105 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 2jqzA4 ASN 105 HD22 0.00 -0.01 -0.11 -0.04 7.74 7.58 2jqzA4 ARG 106 H 0.01 0.45 0.04 -0.55 8.46 8.40 2jqzA4 ARG 106 HA 0.00 0.05 0.35 -0.75 4.34 3.99 2jqzA4 ARG 106 HB2 0.01 0.02 0.15 -0.04 1.90 2.04 2jqzA4 ARG 106 HB3 0.01 -0.00 0.06 -0.04 1.80 1.83 2jqzA4 ARG 106 HG2 0.01 -0.01 0.07 -0.04 1.67 1.70 2jqzA4 ARG 106 HG3 0.01 0.12 0.14 -0.04 1.67 1.90 2jqzA4 ARG 106 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2jqzA4 ARG 106 HD3 0.01 -0.04 -0.02 -0.04 3.22 3.13 2jqzA4 LEU 107 H 0.01 0.44 -0.37 -0.55 8.37 7.91 2jqzA4 LEU 107 HA 0.01 0.04 0.52 -0.75 4.35 4.16 2jqzA4 LEU 107 HB2 0.01 0.28 0.12 -0.04 1.64 2.01 2jqzA4 LEU 107 HB3 0.01 -0.12 -0.06 -0.04 1.64 1.44 2jqzA4 LEU 107 HG 0.03 -0.01 0.00 -0.04 1.64 1.62 2jqzA4 LEU 107 HD13 0.02 0.03 -0.02 -0.04 0.93 0.92 2jqzA4 LEU 107 HD23 0.02 -0.03 -0.11 -0.04 0.89 0.73 2jqzA4 LYS 108 H -0.00 0.35 -0.34 -0.55 8.42 7.87 2jqzA4 LYS 108 HA -0.02 -0.17 -0.10 -0.75 4.32 3.27 2jqzA4 LYS 108 HB2 -0.01 -0.18 -0.06 -0.04 1.87 1.58 2jqzA4 LYS 108 HB3 -0.00 0.30 0.18 -0.04 1.79 2.23 2jqzA4 LYS 108 HG2 -0.00 -0.13 0.12 -0.04 1.46 1.41 2jqzA4 LYS 108 HG3 -0.01 0.08 -0.03 -0.04 1.46 1.46 2jqzA4 LYS 108 HD2 -0.01 -0.01 -0.09 -0.04 1.69 1.55 2jqzA4 LYS 108 HD3 -0.02 -0.11 -0.21 -0.04 1.68 1.31 2jqzA4 LYS 108 HE2 -0.01 -0.01 0.00 -0.04 2.99 2.94 2jqzA4 LYS 108 HE3 -0.01 -0.05 -0.03 -0.04 2.99 2.86 2jqzA4 ASP 109 H -0.01 0.26 -0.53 -0.55 8.40 7.57 2jqzA4 ASP 109 HA -0.03 0.13 0.93 -0.75 4.63 4.90 2jqzA4 ASP 109 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.68 2jqzA4 ASP 109 HB3 -0.01 -0.06 0.03 -0.04 2.70 2.62 2jqzA4 THR 110 H -0.01 0.16 0.02 -0.55 8.28 7.90 2jqzA4 THR 110 HA 0.01 -0.01 0.48 -0.75 4.39 4.11 2jqzA4 THR 110 HB 0.04 0.00 0.15 -0.04 4.32 4.47 2jqzA4 THR 110 HG23 0.02 0.06 0.12 -0.04 1.22 1.38 2jqzA4 GLY 111 H -0.04 0.56 0.02 -0.55 8.43 8.42 2jqzA4 GLY 111 HA2 -0.18 0.09 0.09 -0.51 4.01 3.50 2jqzA4 GLY 111 HA3 -0.20 0.15 0.56 -0.51 4.01 4.02 2jqzA4 TYR 112 H 0.02 0.16 -0.09 -0.55 8.29 7.83 2jqzA4 TYR 112 HA 0.02 0.22 0.74 -0.75 4.56 4.78 2jqzA4 TYR 112 HB2 0.01 0.02 -0.22 -0.04 3.06 2.82 2jqzA4 TYR 112 HB3 0.01 -0.08 -0.07 -0.04 2.98 2.81 2jqzA4 TYR 112 HD2 0.01 0.09 0.03 -0.04 7.15 7.23 2jqzA4 TYR 112 HE2 0.01 -0.07 -0.04 -0.04 6.85 6.71 2jqzA4 GLN 113 H 0.21 0.75 0.16 -0.55 8.47 9.04 2jqzA4 GLN 113 HA 0.07 0.11 0.69 -0.75 4.36 4.48 2jqzA4 GLN 113 HB2 0.07 -0.09 -0.14 -0.04 2.15 1.95 2jqzA4 GLN 113 HB3 0.05 0.01 -0.11 -0.04 2.02 1.94 2jqzA4 GLN 113 HG2 0.06 0.07 -0.43 -0.04 2.40 2.04 2jqzA4 GLN 113 HG3 0.04 -0.04 -0.13 -0.04 2.39 2.22 2jqzA4 GLN 113 HE21 0.06 0.62 0.36 -0.04 6.97 7.97 2jqzA4 GLN 113 HE22 0.04 -0.06 0.09 -0.04 7.69 7.72 2jqzA4 ARG 114 H 0.04 0.20 0.09 -0.55 8.46 8.23 2jqzA4 ARG 114 HA 0.03 0.26 1.04 -0.75 4.34 4.92 2jqzA4 ARG 114 HB2 0.01 0.00 0.21 -0.04 1.90 2.07 2jqzA4 ARG 114 HB3 -0.00 0.00 0.02 -0.04 1.80 1.78 2jqzA4 ARG 114 HG2 -0.03 0.01 -0.04 -0.04 1.67 1.57 2jqzA4 ARG 114 HG3 -0.01 -0.06 -0.09 -0.04 1.67 1.47 2jqzA4 ARG 114 HD2 -0.02 0.01 -0.00 -0.04 3.22 3.16 2jqzA4 ARG 114 HD3 -0.03 -0.00 -0.02 -0.04 3.22 3.13 2jqzA4 LEU 115 H 0.03 0.54 0.27 -0.55 8.37 8.67 2jqzA4 LEU 115 HA 0.02 0.14 0.95 -0.75 4.35 4.70 2jqzA4 LEU 115 HB2 0.02 0.00 -0.00 -0.04 1.64 1.62 2jqzA4 LEU 115 HB3 0.02 0.04 0.03 -0.04 1.64 1.69 2jqzA4 LEU 115 HG 0.04 0.07 -0.19 -0.04 1.64 1.52 2jqzA4 LEU 115 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.80 2jqzA4 LEU 115 HD23 0.03 -0.01 -0.24 -0.04 0.89 0.63 2jqzA4 ASP 116 H 0.01 0.15 0.16 -0.55 8.40 8.17 2jqzA4 ASP 116 HA 0.00 -0.13 0.67 -0.75 4.63 4.41 2jqzA4 ASP 116 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 2jqzA4 ASP 116 HB3 -0.00 0.17 0.14 -0.04 2.70 2.97 2jqzA4 LEU 117 H -0.01 0.16 -0.03 -0.55 8.37 7.95 2jqzA4 LEU 117 HA -0.04 0.09 0.53 -0.75 4.35 4.18 2jqzA4 LEU 117 HB2 -0.05 -0.09 -0.21 -0.04 1.64 1.25 2jqzA4 LEU 117 HB3 -0.13 -0.02 -0.11 -0.04 1.64 1.34 2jqzA4 LEU 117 HG -0.00 -0.15 -0.48 -0.04 1.64 0.97 2jqzA4 LEU 117 HD13 0.00 -0.01 -0.13 -0.04 0.93 0.76 2jqzA4 LEU 117 HD23 -0.04 0.01 -0.32 -0.04 0.89 0.50 2jqzA4 CYS 118 H -0.02 0.25 0.26 -0.55 8.50 8.44 2jqzA4 CYS 118 HA 0.00 0.02 0.57 -0.75 4.58 4.42 2jqzA4 CYS 118 HB2 0.02 -0.18 0.12 -0.04 2.97 2.89 2jqzA4 CYS 118 HB3 0.01 0.10 -0.24 -0.04 2.97 2.79 2jqzA4 LYS 119 H 0.07 0.02 0.10 -0.55 8.42 8.06 2jqzA4 LYS 119 HA 0.33 0.08 0.32 -0.75 4.32 4.30 2jqzA4 LYS 119 HB2 -0.04 -0.06 0.13 -0.04 1.87 1.87 2jqzA4 LYS 119 HB3 0.05 0.13 0.17 -0.04 1.79 2.10 2jqzA4 LYS 119 HG2 -0.01 -0.07 -0.17 -0.04 1.46 1.16 2jqzA4 LYS 119 HG3 0.01 -0.13 0.03 -0.04 1.46 1.33 2jqzA4 LYS 119 HD2 0.02 0.01 0.06 -0.04 1.69 1.74 2jqzA4 LYS 119 HD3 0.04 0.02 -0.04 -0.04 1.68 1.67 2jqzA4 LYS 119 HE2 -0.00 -0.04 -0.68 -0.04 2.99 2.23 2jqzA4 LYS 119 HE3 0.00 -0.13 -0.33 -0.04 2.99 2.50 2jqzA4 LEU 120 H -0.31 0.09 0.17 -0.55 8.37 7.77 2jqzA4 LEU 120 HA -0.05 0.16 0.49 -0.75 4.35 4.20 2jqzA4 LEU 120 HB2 -0.31 -0.06 0.11 -0.04 1.64 1.34 2jqzA4 LEU 120 HB3 -0.15 0.02 0.04 -0.04 1.64 1.51 2jqzA4 LEU 120 HG -0.33 0.02 0.05 -0.04 1.64 1.34 2jqzA4 LEU 120 HD13 -1.09 -0.01 0.02 -0.04 0.93 -0.19 2jqzA4 LEU 120 HD23 -0.10 0.01 -0.00 -0.04 0.89 0.75 2jqzA4 GLY 121 H -0.08 -0.13 -0.28 -0.55 8.43 7.40 2jqzA4 GLY 121 HA2 -0.04 0.13 0.39 -0.51 4.01 3.98 2jqzA4 GLY 121 HA3 -0.03 -0.09 0.26 -0.51 4.01 3.64 2jqzA4 PRO 122 HA -0.00 0.26 0.65 -0.51 4.44 4.84 2jqzA4 PRO 122 HB2 -0.00 0.07 0.07 -0.04 2.28 2.38 2jqzA4 PRO 122 HB3 -0.01 0.09 0.09 -0.04 2.02 2.15 2jqzA4 PRO 122 HG2 -0.01 -0.20 0.19 -0.04 2.03 1.97 2jqzA4 PRO 122 HG3 -0.01 0.12 0.10 -0.04 2.03 2.20 2jqzA4 PRO 122 HD2 -0.01 0.02 0.19 -0.04 3.68 3.83 2jqzA4 PRO 122 HD3 -0.02 0.20 0.18 -0.04 3.65 3.97 2jqzA4 ASN 123 H -0.00 0.15 0.10 -0.55 8.53 8.23 2jqzA4 ASN 123 HA 0.00 0.26 0.76 -0.75 4.76 5.03 2jqzA4 ASN 123 HB2 -0.00 0.06 0.13 -0.04 2.88 3.03 2jqzA4 ASN 123 HB3 -0.00 0.02 0.01 -0.04 2.79 2.78 2jqzA4 ASN 123 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2jqzA4 ASN 123 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 2jqzA4 ASP 124 H -0.01 -0.02 -0.37 -0.55 8.40 7.46 2jqzA4 ASP 124 HA -0.00 0.11 0.34 -0.75 4.63 4.32 2jqzA4 ASP 124 HB2 -0.02 -0.01 0.04 -0.04 2.71 2.69 2jqzA4 ASP 124 HB3 -0.01 -0.13 -0.02 -0.04 2.70 2.50 2jqzA4 ASN 125 H 0.00 0.03 -0.25 -0.55 8.53 7.77 2jqzA4 ASN 125 HA 0.01 -0.08 0.29 -0.75 4.76 4.23 2jqzA4 ASN 125 HB2 0.01 0.01 -0.18 -0.04 2.88 2.68 2jqzA4 ASN 125 HB3 0.01 0.22 -0.05 -0.04 2.79 2.92 2jqzA4 ASN 125 HD21 0.01 -0.00 0.00 -0.04 7.03 7.00 2jqzA4 ASN 125 HD22 0.01 0.03 0.03 -0.04 7.74 7.76 2jqzA4 ASP 126 H 0.02 0.07 0.04 -0.55 8.40 7.98 2jqzA4 ASP 126 HA 0.02 0.20 0.78 -0.75 4.63 4.87 2jqzA4 ASP 126 HB2 0.00 -0.11 -0.11 -0.04 2.71 2.46 2jqzA4 ASP 126 HB3 0.01 0.00 -0.04 -0.04 2.70 2.63 2jqzA4 THR 127 H 0.03 0.21 0.14 -0.55 8.28 8.11 2jqzA4 THR 127 HA 0.03 0.04 0.32 -0.75 4.39 4.04 2jqzA4 THR 127 HB 0.06 0.02 0.22 -0.04 4.32 4.57 2jqzA4 THR 127 HG23 0.04 -0.01 -0.04 -0.04 1.22 1.17 2jqzA4 VAL 128 H 0.03 0.09 -0.36 -0.55 8.24 7.44 2jqzA4 VAL 128 HA -0.01 0.23 0.74 -0.75 4.13 4.33 2jqzA4 VAL 128 HB 0.00 0.08 0.04 -0.04 2.12 2.20 2jqzA4 VAL 128 HG13 0.06 0.12 -0.21 -0.04 0.97 0.89 2jqzA4 VAL 128 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 2jqzA4 ARG 129 H -0.03 0.24 0.01 -0.55 8.46 8.13 2jqzA4 ARG 129 HA -0.00 0.04 0.46 -0.75 4.34 4.08 2jqzA4 ARG 129 HB2 0.01 0.17 0.34 -0.04 1.90 2.37 2jqzA4 ARG 129 HB3 0.00 -0.14 -0.22 -0.04 1.80 1.41 2jqzA4 ARG 129 HG2 0.00 0.10 -0.09 -0.04 1.67 1.64 2jqzA4 ARG 129 HG3 0.01 -0.01 0.03 -0.04 1.67 1.66 2jqzA4 ARG 129 HD2 0.01 -0.09 -0.04 -0.04 3.22 3.07 2jqzA4 ARG 129 HD3 0.01 -0.00 -0.04 -0.04 3.22 3.15 2jqzA4 GLY 130 H -0.02 0.43 0.36 -0.55 8.43 8.65 2jqzA4 GLY 130 HA2 -0.01 0.19 0.61 -0.51 4.01 4.28 2jqzA4 GLY 130 HA3 -0.03 0.02 0.58 -0.51 4.01 4.08 2jqzA4 GLN 131 H -0.01 0.83 0.35 -0.55 8.47 9.09 2jqzA4 GLN 131 HA -0.00 -0.25 0.87 -0.75 4.36 4.23 2jqzA4 GLN 131 HB2 -0.01 -0.05 -0.07 -0.04 2.15 1.99 2jqzA4 GLN 131 HB3 -0.00 -0.01 0.01 -0.04 2.02 1.97 2jqzA4 GLN 131 HG2 -0.01 0.01 -0.10 -0.04 2.40 2.26 2jqzA4 GLN 131 HG3 -0.00 0.12 -0.01 -0.04 2.39 2.45 2jqzA4 GLN 131 HE21 -0.01 0.09 -0.15 -0.04 6.97 6.86 2jqzA4 GLN 131 HE22 -0.01 0.03 -0.21 -0.04 7.69 7.46 2jqzA4 ILE 132 H 0.02 0.34 0.08 -0.55 8.25 8.14 2jqzA4 ILE 132 HA 0.05 0.02 0.80 -0.75 4.18 4.29 2jqzA4 ILE 132 HB 0.07 0.01 -0.29 -0.04 1.89 1.64 2jqzA4 ILE 132 HG12 0.17 -0.01 -0.13 -0.04 1.49 1.48 2jqzA4 ILE 132 HG13 0.21 0.05 0.10 -0.04 1.21 1.52 2jqzA4 ILE 132 HG23 0.05 0.07 -0.11 -0.04 0.93 0.90 2jqzA4 ILE 132 HD13 0.27 -0.02 -0.17 -0.04 0.88 0.91 2jqzA4 VAL 133 H 0.06 0.74 0.29 -0.55 8.24 8.78 2jqzA4 VAL 133 HA 0.05 0.18 1.09 -0.75 4.13 4.70 2jqzA4 VAL 133 HB 0.01 -0.05 0.15 -0.04 2.12 2.19 2jqzA4 VAL 133 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.78 2jqzA4 VAL 133 HG23 -0.03 -0.01 -0.15 -0.04 0.95 0.72 2jqzA4 VAL 134 H 0.10 0.68 0.33 -0.55 8.24 8.80 2jqzA4 VAL 134 HA 0.15 0.12 1.12 -0.75 4.13 4.77 2jqzA4 VAL 134 HB 0.09 -0.07 -0.00 -0.04 2.12 2.10 2jqzA4 VAL 134 HG13 0.10 -0.03 -0.21 -0.04 0.97 0.80 2jqzA4 VAL 134 HG23 0.07 0.02 -0.08 -0.04 0.95 0.92 2jqzA4 SER 135 H 0.09 0.33 0.20 -0.55 8.46 8.54 2jqzA4 SER 135 HA 0.04 -0.06 0.41 -0.75 4.49 4.13 2jqzA4 SER 135 HB2 -0.33 0.18 -0.18 -0.04 3.95 3.57 2jqzA4 SER 135 HB3 -0.14 0.09 -0.06 -0.04 3.93 3.77 2jqzA4 LEU 136 H -0.03 0.08 -0.14 -0.55 8.37 7.73 2jqzA4 LEU 136 HA -0.02 0.22 0.87 -0.75 4.35 4.66 2jqzA4 LEU 136 HB2 -0.00 0.04 -0.18 -0.04 1.64 1.46 2jqzA4 LEU 136 HB3 -0.01 0.05 -0.55 -0.04 1.64 1.09 2jqzA4 LEU 136 HG 0.01 -0.01 -0.18 -0.04 1.64 1.42 2jqzA4 LEU 136 HD13 0.01 0.01 -0.17 -0.04 0.93 0.74 2jqzA4 LEU 136 HD23 0.03 -0.04 -0.38 -0.04 0.89 0.46 2jqzA4 GLN 137 H -0.06 0.51 0.26 -0.55 8.47 8.64 2jqzA4 GLN 137 HA -0.06 0.77 0.88 -0.75 4.36 5.20 2jqzA4 GLN 137 HB2 -0.12 0.01 -0.17 -0.04 2.15 1.83 2jqzA4 GLN 137 HB3 -0.11 -0.08 -0.03 -0.04 2.02 1.76 2jqzA4 GLN 137 HG2 -0.07 0.04 0.08 -0.04 2.40 2.41 2jqzA4 GLN 137 HG3 -0.07 0.07 0.13 -0.04 2.39 2.48 2jqzA4 GLN 137 HE21 -0.09 0.31 -0.10 -0.04 6.97 7.05 2jqzA4 GLN 137 HE22 -0.09 -0.11 -0.05 -0.04 7.69 7.40 2jqzA4 SER 138 H -0.04 0.28 0.17 -0.55 8.46 8.32 2jqzA4 SER 138 HA -0.03 -0.07 0.57 -0.75 4.49 4.21 2jqzA4 SER 138 HB2 -0.01 0.07 0.09 -0.04 3.95 4.06 2jqzA4 SER 138 HB3 -0.02 -0.01 0.14 -0.04 3.93 4.00 2jqzA4 ARG 139 H -0.03 0.09 0.22 -0.55 8.46 8.19 2jqzA4 ARG 139 HA -0.09 0.08 0.36 -0.75 4.34 3.94 2jqzA4 ARG 139 HB2 -0.05 -0.06 0.01 -0.04 1.90 1.76 2jqzA4 ARG 139 HB3 -0.05 -0.06 -0.07 -0.04 1.80 1.58 2jqzA4 ARG 139 HG2 -0.01 0.09 -0.33 -0.04 1.67 1.38 2jqzA4 ARG 139 HG3 -0.01 -0.07 -0.19 -0.04 1.67 1.36 2jqzA4 ARG 139 HD2 -0.00 0.21 0.00 -0.04 3.22 3.39 2jqzA4 ARG 139 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 2jqzA4 ASP 140 H -0.06 0.05 0.02 -0.55 8.40 7.87 2jqzA4 ASP 140 HA -0.02 0.24 0.60 -0.75 4.63 4.69 2jqzA4 ASP 140 HB2 -0.04 0.13 -0.18 -0.04 2.71 2.58 2jqzA4 ASP 140 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.62