============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 9 1.000 -28.086 -1.420 30.325 -99.200 -91.000 TYR 13 0.840 -37.129 -13.829 29.915 -99.200 -91.000 TRP 16 1.040 -39.112 -6.452 30.642 -99.200 -91.000 TRP6 16 1.020 -39.230 -4.152 30.110 -99.200 -91.000 PHE 18 1.000 -42.182 -8.720 32.004 -99.200 -91.000 TRP 19 1.040 -39.435 -13.687 25.538 -99.200 -91.000 TRP6 19 1.020 -39.955 -15.949 25.075 -99.200 -91.000 HIS 23 0.900 -43.275 -14.980 29.326 -99.200 -91.000 PHE 28 1.000 -47.295 -3.725 31.015 -99.200 -91.000 HIS 29 0.900 -53.348 -0.898 36.650 -99.200 -91.000 TYR 47 0.840 -34.001 -9.825 35.347 -99.200 -91.000 PHE 83 1.000 -41.420 -1.453 36.641 -99.200 -91.000 TYR 88 0.840 -32.310 6.278 35.859 -99.200 -91.000 PHE 89 1.000 -33.351 3.025 29.241 -99.200 -91.000 TYR 95 0.840 -36.659 -0.009 15.625 -99.200 -91.000 HIS 102 0.900 -33.551 -2.619 16.832 -99.200 -91.000 PHE 103 1.000 -26.332 -1.831 19.555 -99.200 -91.000 HIS 107 0.900 -21.998 5.508 14.381 -99.200 -91.000 HIS 108 0.900 -27.826 9.854 11.420 -99.200 -91.000 PHE 114 1.000 -21.930 1.191 14.714 -99.200 -91.000 PHE 119 1.000 -26.852 -5.357 22.580 -99.200 -91.000 PHE 120 1.000 -24.084 -4.428 30.233 -99.200 -91.000 HIS 139 0.900 -25.299 -14.995 25.685 -99.200 -91.000 PHE 156 1.000 -15.869 0.190 26.436 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u7pC1 THR 2 HA 0.02 -0.07 0.17 -0.75 4.39 3.76 1u7pC1 THR 2 HB 0.03 -0.02 0.09 -0.04 4.32 4.38 1u7pC1 THR 2 HG23 0.05 0.00 -0.13 -0.04 1.22 1.10 1u7pC1 ARG 3 H 0.03 0.09 0.07 -0.55 8.46 8.09 1u7pC1 ARG 3 HA 0.09 0.03 0.45 -0.75 4.34 4.15 1u7pC1 ARG 3 HB2 0.00 -0.00 0.10 -0.04 1.90 1.96 1u7pC1 ARG 3 HB3 0.17 0.06 -0.06 -0.04 1.80 1.94 1u7pC1 ARG 3 HG2 0.01 -0.01 0.04 -0.04 1.67 1.67 1u7pC1 ARG 3 HG3 -0.00 0.03 0.04 -0.04 1.67 1.70 1u7pC1 ARG 3 HD2 0.07 0.02 0.03 -0.04 3.22 3.30 1u7pC1 ARG 3 HD3 0.05 0.02 -0.02 -0.04 3.22 3.23 1u7pC1 LEU 4 H 0.13 0.13 0.20 -0.55 8.37 8.28 1u7pC1 LEU 4 HA 0.13 0.13 0.81 -0.75 4.35 4.66 1u7pC1 LEU 4 HB2 0.05 -0.04 0.11 -0.04 1.64 1.72 1u7pC1 LEU 4 HB3 -0.00 0.12 -0.01 -0.04 1.64 1.71 1u7pC1 LEU 4 HG 0.06 0.08 -0.10 -0.04 1.64 1.64 1u7pC1 LEU 4 HD13 0.02 -0.00 0.02 -0.04 0.93 0.93 1u7pC1 LEU 4 HD23 0.03 -0.02 0.01 -0.04 0.89 0.88 1u7pC1 PRO 5 HA -0.66 0.14 0.45 -0.51 4.44 3.86 1u7pC1 PRO 5 HB2 -0.42 -0.02 -0.04 -0.04 2.28 1.75 1u7pC1 PRO 5 HB3 -1.46 0.01 -0.04 -0.04 2.02 0.49 1u7pC1 PRO 5 HG2 -0.20 0.03 -0.04 -0.04 2.03 1.78 1u7pC1 PRO 5 HG3 -0.28 -0.05 -0.01 -0.04 2.03 1.65 1u7pC1 PRO 5 HD2 -0.11 0.07 0.19 -0.04 3.68 3.79 1u7pC1 PRO 5 HD3 -0.32 0.13 0.14 -0.04 3.65 3.56 1u7pC1 LYS 6 H -0.09 0.65 0.34 -0.55 8.42 8.77 1u7pC1 LYS 6 HA -0.03 0.19 0.79 -0.75 4.32 4.52 1u7pC1 LYS 6 HB2 0.01 -0.01 0.09 -0.04 1.87 1.92 1u7pC1 LYS 6 HB3 0.00 -0.03 0.18 -0.04 1.79 1.90 1u7pC1 LYS 6 HG2 0.02 0.06 -0.01 -0.04 1.46 1.49 1u7pC1 LYS 6 HG3 0.05 0.03 0.05 -0.04 1.46 1.56 1u7pC1 LYS 6 HD2 0.04 -0.04 0.05 -0.04 1.69 1.70 1u7pC1 LYS 6 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1u7pC1 LYS 6 HE2 0.07 -0.00 0.02 -0.04 2.99 3.04 1u7pC1 LYS 6 HE3 0.04 -0.06 0.02 -0.04 2.99 2.96 1u7pC1 LEU 7 H -0.11 0.12 -0.14 -0.55 8.37 7.69 1u7pC1 LEU 7 HA -0.02 0.26 0.43 -0.75 4.35 4.27 1u7pC1 LEU 7 HB2 -0.01 0.18 -0.14 -0.04 1.64 1.63 1u7pC1 LEU 7 HB3 0.01 -0.08 -0.14 -0.04 1.64 1.39 1u7pC1 LEU 7 HG 0.00 -0.04 -0.49 -0.04 1.64 1.07 1u7pC1 LEU 7 HD13 0.00 0.04 -0.21 -0.04 0.93 0.72 1u7pC1 LEU 7 HD23 -0.02 -0.03 -0.22 -0.04 0.89 0.58 1u7pC1 ALA 8 H 0.00 0.79 0.26 -0.55 8.40 8.91 1u7pC1 ALA 8 HA -0.03 0.18 0.96 -0.75 4.34 4.70 1u7pC1 ALA 8 HB3 0.03 -0.01 0.02 -0.04 1.41 1.42 1u7pC1 VAL 9 H 0.02 0.64 0.38 -0.55 8.24 8.73 1u7pC1 VAL 9 HA 0.13 0.23 1.08 -0.75 4.13 4.83 1u7pC1 VAL 9 HB 0.32 -0.05 0.04 -0.04 2.12 2.39 1u7pC1 VAL 9 HG13 -0.16 -0.04 -0.35 -0.04 0.97 0.38 1u7pC1 VAL 9 HG23 -0.12 0.03 -0.30 -0.04 0.95 0.52 1u7pC1 PHE 10 H 0.42 0.71 0.41 -0.55 8.34 9.33 1u7pC1 PHE 10 HA 0.25 0.20 1.33 -0.75 4.62 5.64 1u7pC1 PHE 10 HB2 0.19 -0.01 0.12 -0.04 3.15 3.41 1u7pC1 PHE 10 HB3 0.02 0.09 0.06 -0.04 3.06 3.19 1u7pC1 PHE 10 HD2 -0.06 0.04 -0.06 -0.04 7.28 7.15 1u7pC1 PHE 10 HE2 -0.48 0.02 -0.12 -0.04 7.38 6.76 1u7pC1 PHE 10 HZ -0.37 0.03 -0.13 -0.04 7.32 6.81 1u7pC1 ASP 11 H 0.18 0.50 0.36 -0.55 8.40 8.89 1u7pC1 ASP 11 HA 0.16 0.31 0.62 -0.75 4.63 4.96 1u7pC1 ASP 11 HB2 0.08 0.05 0.25 -0.04 2.71 3.05 1u7pC1 ASP 11 HB3 0.01 0.06 0.25 -0.04 2.70 2.98 1u7pC1 LEU 12 H -0.05 0.00 0.17 -0.55 8.37 7.94 1u7pC1 LEU 12 HA -0.59 0.28 1.02 -0.75 4.35 4.31 1u7pC1 LEU 12 HB2 -0.11 -0.17 0.20 -0.04 1.64 1.51 1u7pC1 LEU 12 HB3 -0.95 0.02 0.01 -0.04 1.64 0.69 1u7pC1 LEU 12 HG -0.09 0.00 -0.21 -0.04 1.64 1.30 1u7pC1 LEU 12 HD13 0.08 0.00 -0.10 -0.04 0.93 0.88 1u7pC1 LEU 12 HD23 -0.39 0.08 -0.16 -0.04 0.89 0.38 1u7pC1 ASP 13 H -0.02 0.02 0.22 -0.55 8.40 8.07 1u7pC1 ASP 13 HA -0.18 0.15 0.59 -0.75 4.63 4.44 1u7pC1 ASP 13 HB2 0.41 -0.04 0.23 -0.04 2.71 3.26 1u7pC1 ASP 13 HB3 0.53 0.19 0.18 -0.04 2.70 3.56 1u7pC1 TYR 14 H -0.32 0.67 0.56 -0.55 8.29 8.65 1u7pC1 TYR 14 HA 0.17 0.06 0.30 -0.75 4.56 4.34 1u7pC1 TYR 14 HB2 0.06 0.13 -0.15 -0.04 3.06 3.06 1u7pC1 TYR 14 HB3 0.03 -0.02 0.17 -0.04 2.98 3.12 1u7pC1 TYR 14 HD2 0.03 -0.01 -0.13 -0.04 7.15 7.00 1u7pC1 TYR 14 HE2 -0.96 0.04 -0.17 -0.04 6.85 5.71 1u7pC1 THR 15 H -0.19 0.30 -0.31 -0.55 8.28 7.53 1u7pC1 THR 15 HA -0.13 0.11 0.76 -0.75 4.39 4.37 1u7pC1 THR 15 HB -0.13 0.02 -0.45 -0.04 4.32 3.72 1u7pC1 THR 15 HG23 0.06 -0.00 -0.15 -0.04 1.22 1.10 1u7pC1 LEU 16 H -0.48 0.49 0.28 -0.55 8.37 8.12 1u7pC1 LEU 16 HA -0.12 0.19 0.90 -0.75 4.35 4.57 1u7pC1 LEU 16 HB2 -0.86 -0.05 0.12 -0.04 1.64 0.80 1u7pC1 LEU 16 HB3 -0.23 0.02 0.07 -0.04 1.64 1.47 1u7pC1 LEU 16 HG -0.27 0.19 0.05 -0.04 1.64 1.58 1u7pC1 LEU 16 HD13 -0.10 -0.00 -0.05 -0.04 0.93 0.73 1u7pC1 LEU 16 HD23 -0.35 0.02 -0.12 -0.04 0.89 0.40 1u7pC1 TRP 17 H -0.52 0.12 0.22 -0.55 7.97 7.25 1u7pC1 TRP 17 HA -0.49 0.23 0.75 -0.75 4.62 4.35 1u7pC1 TRP 17 HB2 -0.88 0.15 -0.05 -0.04 3.23 2.42 1u7pC1 TRP 17 HB3 -0.40 0.10 -0.16 -0.04 3.23 2.74 1u7pC1 TRP 17 HD1 -1.28 -0.07 -0.08 -0.04 7.22 5.76 1u7pC1 TRP 17 HE1 -0.16 -0.19 -0.05 -0.04 10.20 9.75 1u7pC1 TRP 17 HE3 -0.17 0.11 -0.24 -0.04 7.59 7.26 1u7pC1 TRP 17 HZ2 0.04 -0.12 -0.06 -0.04 7.44 7.26 1u7pC1 TRP 17 HZ3 -0.01 0.08 -0.19 -0.04 7.13 6.97 1u7pC1 TRP 17 HH2 -0.01 0.11 -0.03 -0.04 7.19 7.21 1u7pC1 PRO 18 HA -0.27 0.02 0.52 -0.51 4.44 4.19 1u7pC1 PRO 18 HB2 -0.13 0.04 0.20 -0.04 2.28 2.35 1u7pC1 PRO 18 HB3 -0.51 0.04 0.04 -0.04 2.02 1.55 1u7pC1 PRO 18 HG2 -0.05 0.02 0.05 -0.04 2.03 2.01 1u7pC1 PRO 18 HG3 -0.30 0.11 -0.00 -0.04 2.03 1.79 1u7pC1 PRO 18 HD2 -0.26 0.41 0.22 -0.04 3.68 4.01 1u7pC1 PRO 18 HD3 -0.97 0.10 -0.04 -0.04 3.65 2.70 1u7pC1 PHE 19 H -0.82 0.35 0.15 -0.55 8.34 7.47 1u7pC1 PHE 19 HA -0.88 0.11 0.34 -0.75 4.62 3.43 1u7pC1 PHE 19 HB2 -0.09 -0.11 0.06 -0.04 3.15 2.97 1u7pC1 PHE 19 HB3 -0.28 0.36 0.04 -0.04 3.06 3.14 1u7pC1 PHE 19 HD2 -0.04 0.02 -0.65 -0.04 7.28 6.56 1u7pC1 PHE 19 HE2 -0.42 0.02 -0.18 -0.04 7.38 6.76 1u7pC1 PHE 19 HZ -0.90 0.04 -0.20 -0.04 7.32 6.22 1u7pC1 TRP 20 H 0.89 0.24 0.15 -0.55 7.97 8.70 1u7pC1 TRP 20 HA 0.33 0.12 0.88 -0.75 4.62 5.18 1u7pC1 TRP 20 HB2 0.40 0.01 0.23 -0.04 3.23 3.83 1u7pC1 TRP 20 HB3 0.27 -0.07 0.05 -0.04 3.23 3.44 1u7pC1 TRP 20 HD1 0.35 -0.05 0.03 -0.04 7.22 7.51 1u7pC1 TRP 20 HE1 0.29 0.03 -0.04 -0.04 10.20 10.43 1u7pC1 TRP 20 HE3 0.09 -0.04 0.01 -0.04 7.59 7.62 1u7pC1 TRP 20 HZ2 0.10 0.02 -0.02 -0.04 7.44 7.50 1u7pC1 TRP 20 HZ3 0.11 0.06 -0.01 -0.04 7.13 7.25 1u7pC1 TRP 20 HH2 0.10 0.05 -0.01 -0.04 7.19 7.29 1u7pC1 VAL 21 H 0.62 0.18 0.09 -0.55 8.24 8.58 1u7pC1 VAL 21 HA 0.46 0.13 0.25 -0.75 4.13 4.22 1u7pC1 VAL 21 HB 0.43 0.03 0.01 -0.04 2.12 2.55 1u7pC1 VAL 21 HG13 0.36 -0.01 -0.06 -0.04 0.97 1.21 1u7pC1 VAL 21 HG23 0.25 0.03 -0.14 -0.04 0.95 1.05 1u7pC1 ASP 22 H 0.32 -0.04 -0.41 -0.55 8.40 7.72 1u7pC1 ASP 22 HA 0.12 0.25 0.74 -0.75 4.63 4.99 1u7pC1 ASP 22 HB2 0.06 0.11 0.15 -0.04 2.71 2.99 1u7pC1 ASP 22 HB3 0.11 -0.23 0.07 -0.04 2.70 2.61 1u7pC1 THR 23 H 0.29 0.34 -0.27 -0.55 8.28 8.10 1u7pC1 THR 23 HA 0.05 0.32 1.08 -0.75 4.39 5.09 1u7pC1 THR 23 HB 0.25 -0.16 0.16 -0.04 4.32 4.53 1u7pC1 THR 23 HG23 -0.04 0.03 -0.13 -0.04 1.22 1.04 1u7pC1 HIS 24 H 0.29 0.15 0.24 -0.55 8.41 8.55 1u7pC1 HIS 24 HA 0.07 0.20 0.58 -0.75 4.63 4.73 1u7pC1 HIS 24 HB2 0.02 -0.06 0.04 -0.04 3.26 3.22 1u7pC1 HIS 24 HB3 0.00 0.08 0.12 -0.04 3.20 3.37 1u7pC1 HIS 24 HD2 0.07 0.09 0.03 -0.04 6.97 7.11 1u7pC1 HIS 24 HE1 -0.37 -0.00 0.04 -0.04 7.75 7.38 1u7pC1 VAL 25 H 0.06 0.09 -0.22 -0.55 8.24 7.61 1u7pC1 VAL 25 HA -0.08 0.22 0.85 -0.75 4.13 4.36 1u7pC1 VAL 25 HB 0.01 -0.05 -0.07 -0.04 2.12 1.97 1u7pC1 VAL 25 HG13 -0.65 -0.01 -0.28 -0.04 0.97 -0.01 1u7pC1 VAL 25 HG23 0.04 0.00 -0.15 -0.04 0.95 0.80 1u7pC1 ASP 26 H -0.13 0.04 0.02 -0.55 8.40 7.78 1u7pC1 ASP 26 HA -0.11 0.29 0.90 -0.75 4.63 4.96 1u7pC1 ASP 26 HB2 -0.07 0.03 -0.12 -0.04 2.71 2.52 1u7pC1 ASP 26 HB3 -0.11 -0.22 0.18 -0.04 2.70 2.51 1u7pC1 PRO 27 HA -0.99 0.04 0.27 -0.51 4.44 3.25 1u7pC1 PRO 27 HB2 -0.15 0.05 -0.05 -0.04 2.28 2.09 1u7pC1 PRO 27 HB3 -0.28 -0.06 0.05 -0.04 2.02 1.69 1u7pC1 PRO 27 HG2 -0.02 -0.02 0.03 -0.04 2.03 1.98 1u7pC1 PRO 27 HG3 -0.18 -0.01 -0.06 -0.04 2.03 1.74 1u7pC1 PRO 27 HD2 -0.11 0.13 0.15 -0.04 3.68 3.81 1u7pC1 PRO 27 HD3 -0.12 0.31 -0.15 -0.04 3.65 3.65 1u7pC1 PRO 28 HA -0.27 -0.05 0.34 -0.51 4.44 3.95 1u7pC1 PRO 28 HB2 -0.05 0.12 -0.00 -0.04 2.28 2.31 1u7pC1 PRO 28 HB3 -0.02 0.01 0.12 -0.04 2.02 2.08 1u7pC1 PRO 28 HG2 -0.05 0.07 0.06 -0.04 2.03 2.07 1u7pC1 PRO 28 HG3 -0.06 -0.04 -0.01 -0.04 2.03 1.89 1u7pC1 PRO 28 HD2 -0.10 0.09 0.28 -0.04 3.68 3.91 1u7pC1 PRO 28 HD3 -0.09 0.17 0.28 -0.04 3.65 3.97 1u7pC1 PHE 29 H 0.10 0.10 0.15 -0.55 8.34 8.14 1u7pC1 PHE 29 HA 0.00 0.31 1.04 -0.75 4.62 5.22 1u7pC1 PHE 29 HB2 -0.10 -0.04 -0.06 -0.04 3.15 2.91 1u7pC1 PHE 29 HB3 -0.16 0.09 0.06 -0.04 3.06 3.01 1u7pC1 PHE 29 HD2 -0.11 0.05 -0.20 -0.04 7.28 6.98 1u7pC1 PHE 29 HE2 -0.16 -0.06 -0.13 -0.04 7.38 7.00 1u7pC1 PHE 29 HZ -0.14 -0.02 -0.17 -0.04 7.32 6.95 1u7pC1 HIS 30 H -0.08 0.55 0.35 -0.55 8.41 8.68 1u7pC1 HIS 30 HA -0.00 0.09 0.59 -0.75 4.63 4.56 1u7pC1 HIS 30 HB2 -0.01 0.04 0.00 -0.04 3.26 3.25 1u7pC1 HIS 30 HB3 -0.01 0.08 -0.24 -0.04 3.20 2.98 1u7pC1 HIS 30 HD2 -0.02 0.01 -0.28 -0.04 6.97 6.63 1u7pC1 HIS 30 HE1 -0.02 -0.04 -0.11 -0.04 7.75 7.54 1u7pC1 LYS 31 H 0.02 0.17 0.12 -0.55 8.42 8.17 1u7pC1 LYS 31 HA -0.16 0.16 0.69 -0.75 4.32 4.26 1u7pC1 LYS 31 HB2 -0.07 -0.08 0.11 -0.04 1.87 1.79 1u7pC1 LYS 31 HB3 -0.03 -0.02 0.15 -0.04 1.79 1.85 1u7pC1 LYS 31 HG2 -0.05 0.06 -0.13 -0.04 1.46 1.29 1u7pC1 LYS 31 HG3 -0.12 0.04 -0.14 -0.04 1.46 1.20 1u7pC1 LYS 31 HD2 -0.07 -0.02 0.05 -0.04 1.69 1.61 1u7pC1 LYS 31 HD3 -0.03 -0.07 0.02 -0.04 1.68 1.56 1u7pC1 LYS 31 HE2 -0.02 -0.02 0.07 -0.04 2.99 2.98 1u7pC1 LYS 31 HE3 -0.05 0.08 0.06 -0.04 2.99 3.05 1u7pC1 SER 32 H -0.14 0.70 0.24 -0.55 8.46 8.71 1u7pC1 SER 32 HA 0.10 0.07 0.38 -0.75 4.49 4.28 1u7pC1 SER 32 HB2 -0.06 0.06 0.02 -0.04 3.95 3.92 1u7pC1 SER 32 HB3 -0.04 -0.02 -0.02 -0.04 3.93 3.81 1u7pC1 SER 33 H 0.03 0.12 0.14 -0.55 8.46 8.21 1u7pC1 SER 33 HA 0.01 0.16 0.44 -0.75 4.49 4.34 1u7pC1 SER 33 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 1u7pC1 SER 33 HB3 0.02 0.03 0.14 -0.04 3.93 4.07 1u7pC1 ASP 34 H 0.00 0.04 -0.11 -0.55 8.40 7.79 1u7pC1 ASP 34 HA 0.00 0.13 0.37 -0.75 4.63 4.38 1u7pC1 ASP 34 HB2 0.00 0.05 0.16 -0.04 2.71 2.88 1u7pC1 ASP 34 HB3 0.00 0.01 0.09 -0.04 2.70 2.76 1u7pC1 GLY 35 H -0.01 0.37 -1.19 -0.55 8.43 7.06 1u7pC1 GLY 35 HA2 -0.01 0.08 0.25 -0.51 4.01 3.82 1u7pC1 GLY 35 HA3 -0.00 0.08 0.47 -0.51 4.01 4.05 1u7pC1 THR 36 H -0.02 -0.05 -0.64 -0.55 8.28 7.02 1u7pC1 THR 36 HA -0.01 0.15 0.48 -0.75 4.39 4.26 1u7pC1 THR 36 HB -0.01 0.07 0.06 -0.04 4.32 4.40 1u7pC1 THR 36 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 1u7pC1 VAL 37 H -0.07 0.24 0.23 -0.55 8.24 8.08 1u7pC1 VAL 37 HA -0.25 0.18 0.82 -0.75 4.13 4.12 1u7pC1 VAL 37 HB -0.29 0.09 0.11 -0.04 2.12 1.98 1u7pC1 VAL 37 HG13 -0.36 -0.04 -0.18 -0.04 0.97 0.35 1u7pC1 VAL 37 HG23 -0.77 0.01 -0.10 -0.04 0.95 0.04 1u7pC1 ARG 38 H -0.36 0.66 0.41 -0.55 8.46 8.63 1u7pC1 ARG 38 HA -0.08 0.39 0.99 -0.75 4.34 4.89 1u7pC1 ARG 38 HB2 -0.76 0.00 0.02 -0.04 1.90 1.12 1u7pC1 ARG 38 HB3 -0.06 -0.02 0.04 -0.04 1.80 1.71 1u7pC1 ARG 38 HG2 -0.20 -0.06 -0.49 -0.04 1.67 0.88 1u7pC1 ARG 38 HG3 -0.10 -0.06 -0.11 -0.04 1.67 1.36 1u7pC1 ARG 38 HD2 -0.02 0.05 -0.23 -0.04 3.22 2.97 1u7pC1 ARG 38 HD3 -0.06 0.21 -0.22 -0.04 3.22 3.11 1u7pC1 ASP 39 H 0.01 0.11 0.20 -0.55 8.40 8.18 1u7pC1 ASP 39 HA -0.07 0.30 0.88 -0.75 4.63 4.99 1u7pC1 ASP 39 HB2 -0.29 0.13 0.01 -0.04 2.71 2.52 1u7pC1 ASP 39 HB3 0.13 0.02 -0.05 -0.04 2.70 2.76 1u7pC1 ARG 40 H -0.16 0.76 0.29 -0.55 8.46 8.79 1u7pC1 ARG 40 HA -0.02 0.09 0.39 -0.75 4.34 4.04 1u7pC1 ARG 40 HB2 -0.09 -0.02 0.10 -0.04 1.90 1.85 1u7pC1 ARG 40 HB3 -0.06 -0.03 0.07 -0.04 1.80 1.73 1u7pC1 ARG 40 HG2 -0.08 -0.07 -0.00 -0.04 1.67 1.48 1u7pC1 ARG 40 HG3 -0.15 0.23 -0.04 -0.04 1.67 1.67 1u7pC1 ARG 40 HD2 -0.10 -0.01 -0.01 -0.04 3.22 3.06 1u7pC1 ARG 40 HD3 -0.11 0.06 -0.14 -0.04 3.22 2.99 1u7pC1 ARG 41 H -0.04 -0.05 -0.36 -0.55 8.46 7.46 1u7pC1 ARG 41 HA -0.02 0.25 0.78 -0.75 4.34 4.60 1u7pC1 ARG 41 HB2 -0.03 -0.11 0.03 -0.04 1.90 1.75 1u7pC1 ARG 41 HB3 -0.02 0.05 0.13 -0.04 1.80 1.91 1u7pC1 ARG 41 HG2 -0.02 0.04 0.00 -0.04 1.67 1.65 1u7pC1 ARG 41 HG3 -0.03 0.06 -0.13 -0.04 1.67 1.52 1u7pC1 ARG 41 HD2 -0.04 0.01 -0.07 -0.04 3.22 3.07 1u7pC1 ARG 41 HD3 -0.04 -0.08 -0.04 -0.04 3.22 3.02 1u7pC1 GLY 42 H 0.02 0.56 -0.29 -0.55 8.43 8.18 1u7pC1 GLY 42 HA2 0.04 0.06 0.28 -0.51 4.01 3.88 1u7pC1 GLY 42 HA3 0.02 0.08 0.39 -0.51 4.01 3.99 1u7pC1 GLN 43 H -0.01 -0.14 -0.22 -0.55 8.47 7.55 1u7pC1 GLN 43 HA -0.02 0.17 0.47 -0.75 4.36 4.22 1u7pC1 GLN 43 HB2 -0.05 -0.14 -0.03 -0.04 2.15 1.88 1u7pC1 GLN 43 HB3 -0.06 0.08 -0.04 -0.04 2.02 1.97 1u7pC1 GLN 43 HG2 -0.02 0.14 -0.10 -0.04 2.40 2.37 1u7pC1 GLN 43 HG3 -0.04 -0.19 -0.06 -0.04 2.39 2.06 1u7pC1 GLN 43 HE21 -0.04 0.68 0.27 -0.04 6.97 7.83 1u7pC1 GLN 43 HE22 -0.06 -0.30 0.08 -0.04 7.69 7.37 1u7pC1 ASN 44 H -0.02 0.15 0.13 -0.55 8.53 8.23 1u7pC1 ASN 44 HA -0.02 0.17 0.58 -0.75 4.76 4.73 1u7pC1 ASN 44 HB2 -0.01 0.02 0.12 -0.04 2.88 2.97 1u7pC1 ASN 44 HB3 -0.01 -0.04 0.21 -0.04 2.79 2.91 1u7pC1 ASN 44 HD21 0.01 0.01 -0.04 -0.04 7.03 6.96 1u7pC1 ASN 44 HD22 -0.00 -0.02 0.01 -0.04 7.74 7.68 1u7pC1 ILE 45 H -0.03 0.65 0.30 -0.55 8.25 8.62 1u7pC1 ILE 45 HA -0.02 0.03 0.52 -0.75 4.18 3.96 1u7pC1 ILE 45 HB -0.05 0.00 -0.10 -0.04 1.89 1.71 1u7pC1 ILE 45 HG12 -0.02 0.25 -0.13 -0.04 1.49 1.54 1u7pC1 ILE 45 HG13 0.06 -0.06 -0.33 -0.04 1.21 0.83 1u7pC1 ILE 45 HG23 -0.12 -0.02 -0.22 -0.04 0.93 0.53 1u7pC1 ILE 45 HD13 -0.17 -0.04 -0.30 -0.04 0.88 0.33 1u7pC1 GLN 46 H 0.14 0.19 0.16 -0.55 8.47 8.42 1u7pC1 GLN 46 HA 0.11 0.11 0.71 -0.75 4.36 4.53 1u7pC1 GLN 46 HB2 0.01 -0.02 -0.07 -0.04 2.15 2.03 1u7pC1 GLN 46 HB3 -0.05 0.16 -0.01 -0.04 2.02 2.07 1u7pC1 GLN 46 HG2 0.06 -0.01 0.06 -0.04 2.40 2.47 1u7pC1 GLN 46 HG3 0.09 0.22 -0.34 -0.04 2.39 2.32 1u7pC1 GLN 46 HE21 0.01 -0.03 -0.03 -0.04 6.97 6.89 1u7pC1 GLN 46 HE22 0.04 0.02 -0.02 -0.04 7.69 7.68 1u7pC1 LEU 47 H -0.42 0.14 0.10 -0.55 8.37 7.65 1u7pC1 LEU 47 HA -0.16 0.02 0.68 -0.75 4.35 4.14 1u7pC1 LEU 47 HB2 -0.28 0.05 -0.04 -0.04 1.64 1.33 1u7pC1 LEU 47 HB3 -0.17 0.13 0.24 -0.04 1.64 1.80 1u7pC1 LEU 47 HG -1.78 -0.06 -0.00 -0.04 1.64 -0.24 1u7pC1 LEU 47 HD13 -0.27 0.01 -0.00 -0.04 0.93 0.63 1u7pC1 LEU 47 HD23 -0.15 -0.02 -0.12 -0.04 0.89 0.56 1u7pC1 TYR 48 H 0.02 0.49 0.21 -0.55 8.29 8.46 1u7pC1 TYR 48 HA -0.06 0.10 0.52 -0.75 4.56 4.36 1u7pC1 TYR 48 HB2 -0.11 -0.03 0.13 -0.04 3.06 3.01 1u7pC1 TYR 48 HB3 -0.07 0.10 0.05 -0.04 2.98 3.01 1u7pC1 TYR 48 HD2 -0.09 0.03 -0.44 -0.04 7.15 6.62 1u7pC1 TYR 48 HE2 -0.06 -0.10 -0.55 -0.04 6.85 6.10 1u7pC1 PRO 49 HA -0.03 0.10 0.36 -0.51 4.44 4.35 1u7pC1 PRO 49 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 1u7pC1 PRO 49 HB3 -0.01 0.06 0.14 -0.04 2.02 2.17 1u7pC1 PRO 49 HG2 0.03 -0.06 0.10 -0.04 2.03 2.07 1u7pC1 PRO 49 HG3 0.02 0.06 0.10 -0.04 2.03 2.18 1u7pC1 PRO 49 HD2 0.12 0.08 0.25 -0.04 3.68 4.09 1u7pC1 PRO 49 HD3 -0.01 0.19 0.24 -0.04 3.65 4.03 1u7pC1 GLU 50 H -0.01 0.14 -0.15 -0.55 8.60 8.04 1u7pC1 GLU 50 HA -0.05 0.23 0.74 -0.75 4.29 4.45 1u7pC1 GLU 50 HB2 -0.06 -0.06 0.10 -0.04 2.09 2.04 1u7pC1 GLU 50 HB3 -0.06 -0.03 0.17 -0.04 1.99 2.03 1u7pC1 GLU 50 HG2 -0.03 0.10 -0.01 -0.04 2.34 2.36 1u7pC1 GLU 50 HG3 -0.02 -0.02 -0.01 -0.04 2.34 2.25 1u7pC1 VAL 51 H -0.07 0.57 -0.26 -0.55 8.24 7.94 1u7pC1 VAL 51 HA -0.19 -0.05 0.26 -0.75 4.13 3.39 1u7pC1 VAL 51 HB -0.12 0.12 0.13 -0.04 2.12 2.22 1u7pC1 VAL 51 HG13 -0.18 -0.01 -0.11 -0.04 0.97 0.62 1u7pC1 VAL 51 HG23 -0.07 0.04 0.17 -0.04 0.95 1.05 1u7pC1 PRO 52 HA -0.19 0.09 0.43 -0.51 4.44 4.27 1u7pC1 PRO 52 HB2 -0.03 -0.02 0.05 -0.04 2.28 2.25 1u7pC1 PRO 52 HB3 0.04 0.12 0.08 -0.04 2.02 2.22 1u7pC1 PRO 52 HG2 -0.00 0.08 0.06 -0.04 2.03 2.13 1u7pC1 PRO 52 HG3 -0.00 0.09 0.06 -0.04 2.03 2.13 1u7pC1 PRO 52 HD2 -0.07 0.21 -0.05 -0.04 3.68 3.73 1u7pC1 PRO 52 HD3 -0.10 0.09 0.07 -0.04 3.65 3.68 1u7pC1 GLU 53 H -0.10 0.20 -0.23 -0.55 8.60 7.93 1u7pC1 GLU 53 HA -0.10 0.10 0.46 -0.75 4.29 4.00 1u7pC1 GLU 53 HB2 -0.05 0.02 0.09 -0.04 2.09 2.11 1u7pC1 GLU 53 HB3 -0.07 0.04 0.07 -0.04 1.99 1.99 1u7pC1 GLU 53 HG2 -0.04 -0.01 0.01 -0.04 2.34 2.27 1u7pC1 GLU 53 HG3 -0.06 -0.02 -0.05 -0.04 2.34 2.17 1u7pC1 VAL 54 H -0.18 0.46 -0.18 -0.55 8.24 7.79 1u7pC1 VAL 54 HA -0.14 -0.00 0.40 -0.75 4.13 3.63 1u7pC1 VAL 54 HB -0.29 0.16 0.12 -0.04 2.12 2.08 1u7pC1 VAL 54 HG13 -0.25 -0.01 -0.18 -0.04 0.97 0.49 1u7pC1 VAL 54 HG23 -0.15 0.03 -0.27 -0.04 0.95 0.52 1u7pC1 LEU 55 H -0.40 0.56 -0.05 -0.55 8.37 7.93 1u7pC1 LEU 55 HA -0.39 0.04 0.40 -0.75 4.35 3.64 1u7pC1 LEU 55 HB2 -1.05 0.13 0.13 -0.04 1.64 0.81 1u7pC1 LEU 55 HB3 -0.86 0.01 0.05 -0.04 1.64 0.79 1u7pC1 LEU 55 HG -0.49 0.12 0.05 -0.04 1.64 1.27 1u7pC1 LEU 55 HD13 -0.21 -0.01 -0.05 -0.04 0.93 0.62 1u7pC1 LEU 55 HD23 -0.78 -0.01 -0.08 -0.04 0.89 -0.02 1u7pC1 GLY 56 H -0.39 0.37 -0.29 -0.55 8.43 7.58 1u7pC1 GLY 56 HA2 -0.03 0.05 0.41 -0.51 4.01 3.93 1u7pC1 GLY 56 HA3 -0.09 0.02 0.31 -0.51 4.01 3.75 1u7pC1 ARG 57 H -0.12 0.65 -0.08 -0.55 8.46 8.36 1u7pC1 ARG 57 HA -0.03 0.02 0.45 -0.75 4.34 4.02 1u7pC1 ARG 57 HB2 -0.07 0.09 0.20 -0.04 1.90 2.08 1u7pC1 ARG 57 HB3 -0.03 -0.03 -0.00 -0.04 1.80 1.70 1u7pC1 ARG 57 HG2 -0.03 -0.03 0.04 -0.04 1.67 1.61 1u7pC1 ARG 57 HG3 -0.06 0.18 0.07 -0.04 1.67 1.82 1u7pC1 ARG 57 HD2 -0.05 -0.07 0.00 -0.04 3.22 3.07 1u7pC1 ARG 57 HD3 -0.02 0.02 0.00 -0.04 3.22 3.17 1u7pC1 LEU 58 H -0.08 0.44 -0.15 -0.55 8.37 8.03 1u7pC1 LEU 58 HA -0.01 0.01 0.41 -0.75 4.35 4.00 1u7pC1 LEU 58 HB2 -0.07 0.11 0.14 -0.04 1.64 1.78 1u7pC1 LEU 58 HB3 -0.01 0.23 0.01 -0.04 1.64 1.83 1u7pC1 LEU 58 HG -0.02 -0.01 0.04 -0.04 1.64 1.61 1u7pC1 LEU 58 HD13 0.13 -0.03 -0.08 -0.04 0.93 0.92 1u7pC1 LEU 58 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.85 1u7pC1 GLN 59 H -0.03 0.38 -0.26 -0.55 8.47 8.01 1u7pC1 GLN 59 HA 0.02 0.08 0.38 -0.75 4.36 4.09 1u7pC1 GLN 59 HB2 0.12 0.04 0.13 -0.04 2.15 2.40 1u7pC1 GLN 59 HB3 0.08 0.13 0.17 -0.04 2.02 2.36 1u7pC1 GLN 59 HG2 0.05 -0.02 -0.16 -0.04 2.40 2.22 1u7pC1 GLN 59 HG3 0.05 -0.00 0.04 -0.04 2.39 2.43 1u7pC1 GLN 59 HE21 0.03 -0.05 -0.04 -0.04 6.97 6.86 1u7pC1 GLN 59 HE22 0.06 -0.01 -0.05 -0.04 7.69 7.65 1u7pC1 SER 60 H 0.00 0.39 -0.26 -0.55 8.46 8.05 1u7pC1 SER 60 HA 0.01 0.03 0.48 -0.75 4.49 4.25 1u7pC1 SER 60 HB2 -0.00 0.13 0.17 -0.04 3.95 4.21 1u7pC1 SER 60 HB3 0.00 -0.08 0.09 -0.04 3.93 3.90 1u7pC1 LEU 61 H -0.00 0.29 -0.36 -0.55 8.37 7.75 1u7pC1 LEU 61 HA 0.00 0.06 0.64 -0.75 4.35 4.30 1u7pC1 LEU 61 HB2 -0.00 0.06 0.13 -0.04 1.64 1.79 1u7pC1 LEU 61 HB3 0.00 -0.02 0.10 -0.04 1.64 1.68 1u7pC1 LEU 61 HG -0.00 0.23 -0.00 -0.04 1.64 1.83 1u7pC1 LEU 61 HD13 0.00 -0.04 -0.07 -0.04 0.93 0.78 1u7pC1 LEU 61 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.81 1u7pC1 GLY 62 H 0.00 0.23 -0.48 -0.55 8.43 7.64 1u7pC1 GLY 62 HA2 0.00 0.02 0.26 -0.51 4.01 3.79 1u7pC1 GLY 62 HA3 0.00 0.05 0.52 -0.51 4.01 4.07 1u7pC1 VAL 63 H -0.00 0.47 -0.07 -0.55 8.24 8.08 1u7pC1 VAL 63 HA -0.02 0.26 0.73 -0.75 4.13 4.35 1u7pC1 VAL 63 HB -0.01 -0.14 0.09 -0.04 2.12 2.02 1u7pC1 VAL 63 HG13 -0.05 0.02 -0.29 -0.04 0.97 0.62 1u7pC1 VAL 63 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.78 1u7pC1 PRO 64 HA -0.00 0.05 0.47 -0.51 4.44 4.45 1u7pC1 PRO 64 HB2 0.00 -0.05 0.02 -0.04 2.28 2.22 1u7pC1 PRO 64 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 1u7pC1 PRO 64 HG2 -0.01 -0.05 0.15 -0.04 2.03 2.08 1u7pC1 PRO 64 HG3 -0.01 0.06 0.14 -0.04 2.03 2.19 1u7pC1 PRO 64 HD2 -0.02 0.11 0.12 -0.04 3.68 3.85 1u7pC1 PRO 64 HD3 -0.01 0.24 0.17 -0.04 3.65 4.02 1u7pC1 VAL 65 H -0.03 0.26 0.32 -0.55 8.24 8.24 1u7pC1 VAL 65 HA 0.04 0.34 1.15 -0.75 4.13 4.90 1u7pC1 VAL 65 HB -0.30 0.20 0.09 -0.04 2.12 2.06 1u7pC1 VAL 65 HG13 -0.31 -0.05 -0.11 -0.04 0.97 0.46 1u7pC1 VAL 65 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 1u7pC1 ALA 66 H 0.15 0.60 0.49 -0.55 8.40 9.08 1u7pC1 ALA 66 HA 0.31 0.16 0.97 -0.75 4.34 5.03 1u7pC1 ALA 66 HB3 0.05 0.00 -0.05 -0.04 1.41 1.37 1u7pC1 ALA 67 H 0.23 0.49 0.35 -0.55 8.40 8.93 1u7pC1 ALA 67 HA 0.30 0.29 1.08 -0.75 4.34 5.25 1u7pC1 ALA 67 HB3 -0.10 -0.04 0.04 -0.04 1.41 1.27 1u7pC1 ALA 68 H 0.15 0.65 0.11 -0.55 8.40 8.76 1u7pC1 ALA 68 HA 0.04 0.27 0.86 -0.75 4.34 4.76 1u7pC1 ALA 68 HB3 -0.02 -0.00 -0.10 -0.04 1.41 1.24 1u7pC1 SER 69 H 0.02 0.88 0.34 -0.55 8.46 9.16 1u7pC1 SER 69 HA 0.01 0.06 1.05 -0.75 4.49 4.85 1u7pC1 SER 69 HB2 0.03 0.00 0.01 -0.04 3.95 3.94 1u7pC1 SER 69 HB3 0.04 0.12 0.11 -0.04 3.93 4.16 1u7pC1 ARG 70 H 0.02 0.04 0.18 -0.55 8.46 8.15 1u7pC1 ARG 70 HA 0.09 0.55 0.61 -0.75 4.34 4.83 1u7pC1 ARG 70 HB2 -0.05 0.01 0.04 -0.04 1.90 1.86 1u7pC1 ARG 70 HB3 0.02 -0.09 0.07 -0.04 1.80 1.76 1u7pC1 ARG 70 HG2 0.04 -0.08 0.12 -0.04 1.67 1.71 1u7pC1 ARG 70 HG3 0.08 0.09 0.22 -0.04 1.67 2.01 1u7pC1 ARG 70 HD2 0.03 -0.02 0.03 -0.04 3.22 3.22 1u7pC1 ARG 70 HD3 0.00 -0.00 0.08 -0.04 3.22 3.25 1u7pC1 THR 71 H 0.09 -0.05 -0.22 -0.55 8.28 7.56 1u7pC1 THR 71 HA 0.07 0.10 0.38 -0.75 4.39 4.19 1u7pC1 THR 71 HB 0.17 -0.06 0.07 -0.04 4.32 4.46 1u7pC1 THR 71 HG23 0.17 0.02 -0.30 -0.04 1.22 1.08 1u7pC1 SER 72 H 0.07 0.11 0.16 -0.55 8.46 8.25 1u7pC1 SER 72 HA 0.09 0.23 0.66 -0.75 4.49 4.71 1u7pC1 SER 72 HB2 0.05 0.06 0.13 -0.04 3.95 4.15 1u7pC1 SER 72 HB3 0.05 0.06 0.12 -0.04 3.93 4.12 1u7pC1 GLU 73 H 0.11 -0.05 -0.18 -0.55 8.60 7.94 1u7pC1 GLU 73 HA 0.08 0.22 0.59 -0.75 4.29 4.43 1u7pC1 GLU 73 HB2 0.11 0.10 0.00 -0.04 2.09 2.26 1u7pC1 GLU 73 HB3 0.17 -0.13 -0.03 -0.04 1.99 1.96 1u7pC1 GLU 73 HG2 0.12 0.30 -0.03 -0.04 2.34 2.70 1u7pC1 GLU 73 HG3 0.16 -0.28 0.02 -0.04 2.34 2.20 1u7pC1 ILE 74 H 0.09 0.63 -0.29 -0.55 8.25 8.13 1u7pC1 ILE 74 HA 0.12 0.04 0.23 -0.75 4.18 3.81 1u7pC1 ILE 74 HB 0.09 -0.03 0.11 -0.04 1.89 2.02 1u7pC1 ILE 74 HG12 0.14 0.16 -0.15 -0.04 1.49 1.59 1u7pC1 ILE 74 HG13 0.11 -0.03 -0.10 -0.04 1.21 1.15 1u7pC1 ILE 74 HG23 0.10 0.02 -0.10 -0.04 0.93 0.90 1u7pC1 ILE 74 HD13 0.13 -0.00 0.11 -0.04 0.88 1.08 1u7pC1 GLN 75 H 0.08 0.17 -0.04 -0.55 8.47 8.13 1u7pC1 GLN 75 HA 0.08 0.13 0.41 -0.75 4.36 4.22 1u7pC1 GLN 75 HB2 0.05 0.08 0.07 -0.04 2.15 2.31 1u7pC1 GLN 75 HB3 0.05 0.03 0.11 -0.04 2.02 2.17 1u7pC1 GLN 75 HG2 0.02 0.09 -0.04 -0.04 2.40 2.43 1u7pC1 GLN 75 HG3 0.05 -0.16 -0.09 -0.04 2.39 2.15 1u7pC1 GLN 75 HE21 0.03 -0.06 -0.08 -0.04 6.97 6.82 1u7pC1 GLN 75 HE22 0.02 -0.05 -0.19 -0.04 7.69 7.42 1u7pC1 GLY 76 H 0.11 0.05 -0.39 -0.55 8.43 7.66 1u7pC1 GLY 76 HA2 0.25 0.06 0.38 -0.51 4.01 4.19 1u7pC1 GLY 76 HA3 0.23 0.07 0.21 -0.51 4.01 4.01 1u7pC1 ALA 77 H 0.18 0.51 -0.20 -0.55 8.40 8.35 1u7pC1 ALA 77 HA 0.25 -0.03 0.33 -0.75 4.34 4.14 1u7pC1 ALA 77 HB3 0.26 0.01 0.02 -0.04 1.41 1.66 1u7pC1 ASN 78 H 0.12 0.58 -0.08 -0.55 8.53 8.61 1u7pC1 ASN 78 HA 0.07 0.02 0.34 -0.75 4.76 4.43 1u7pC1 ASN 78 HB2 0.08 0.06 0.13 -0.04 2.88 3.11 1u7pC1 ASN 78 HB3 0.06 0.01 -0.05 -0.04 2.79 2.77 1u7pC1 ASN 78 HD21 0.08 -0.00 -0.02 -0.04 7.03 7.04 1u7pC1 ASN 78 HD22 0.08 0.05 -0.09 -0.04 7.74 7.74 1u7pC1 GLN 79 H 0.10 0.51 -0.27 -0.55 8.47 8.27 1u7pC1 GLN 79 HA 0.05 0.03 0.38 -0.75 4.36 4.06 1u7pC1 GLN 79 HB2 0.11 0.11 0.15 -0.04 2.15 2.48 1u7pC1 GLN 79 HB3 0.21 0.06 0.14 -0.04 2.02 2.38 1u7pC1 GLN 79 HG2 0.11 -0.04 -0.16 -0.04 2.40 2.27 1u7pC1 GLN 79 HG3 0.06 0.01 0.07 -0.04 2.39 2.48 1u7pC1 GLN 79 HE21 0.05 0.02 0.07 -0.04 6.97 7.07 1u7pC1 GLN 79 HE22 0.05 0.01 0.04 -0.04 7.69 7.75 1u7pC1 LEU 80 H -0.03 0.47 -0.25 -0.55 8.37 8.02 1u7pC1 LEU 80 HA -0.28 0.02 0.36 -0.75 4.35 3.70 1u7pC1 LEU 80 HB2 -0.30 0.13 0.07 -0.04 1.64 1.51 1u7pC1 LEU 80 HB3 -0.21 -0.03 -0.11 -0.04 1.64 1.24 1u7pC1 LEU 80 HG -0.84 0.15 -0.02 -0.04 1.64 0.88 1u7pC1 LEU 80 HD13 -1.20 -0.04 -0.14 -0.04 0.93 -0.49 1u7pC1 LEU 80 HD23 -1.13 -0.01 -0.14 -0.04 0.89 -0.43 1u7pC1 LEU 81 H 0.14 0.43 -0.21 -0.55 8.37 8.18 1u7pC1 LEU 81 HA 0.25 0.03 0.31 -0.75 4.35 4.18 1u7pC1 LEU 81 HB2 0.03 0.19 0.08 -0.04 1.64 1.91 1u7pC1 LEU 81 HB3 -0.01 -0.04 -0.10 -0.04 1.64 1.44 1u7pC1 LEU 81 HG 0.21 0.12 -0.03 -0.04 1.64 1.90 1u7pC1 LEU 81 HD13 -0.36 -0.01 -0.12 -0.04 0.93 0.40 1u7pC1 LEU 81 HD23 -0.01 -0.01 -0.11 -0.04 0.89 0.71 1u7pC1 GLU 82 H 0.05 0.41 -0.31 -0.55 8.60 8.20 1u7pC1 GLU 82 HA 0.06 -0.06 0.54 -0.75 4.29 4.07 1u7pC1 GLU 82 HB2 0.02 0.12 0.21 -0.04 2.09 2.40 1u7pC1 GLU 82 HB3 0.02 0.00 0.01 -0.04 1.99 1.98 1u7pC1 GLU 82 HG2 0.04 0.13 0.00 -0.04 2.34 2.47 1u7pC1 GLU 82 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.30 1u7pC1 LEU 83 H -0.05 0.68 0.09 -0.55 8.37 8.54 1u7pC1 LEU 83 HA -0.09 0.03 0.35 -0.75 4.35 3.88 1u7pC1 LEU 83 HB2 -0.39 0.03 0.06 -0.04 1.64 1.30 1u7pC1 LEU 83 HB3 -0.39 -0.02 -0.04 -0.04 1.64 1.16 1u7pC1 LEU 83 HG -0.07 0.13 0.04 -0.04 1.64 1.70 1u7pC1 LEU 83 HD13 -0.12 -0.02 -0.27 -0.04 0.93 0.49 1u7pC1 LEU 83 HD23 -0.06 -0.00 -0.02 -0.04 0.89 0.76 1u7pC1 PHE 84 H 0.08 0.38 -0.51 -0.55 8.34 7.73 1u7pC1 PHE 84 HA 0.02 0.17 0.71 -0.75 4.62 4.77 1u7pC1 PHE 84 HB2 0.08 0.07 0.00 -0.04 3.15 3.25 1u7pC1 PHE 84 HB3 0.07 -0.03 0.10 -0.04 3.06 3.15 1u7pC1 PHE 84 HD2 0.00 0.10 -0.05 -0.04 7.28 7.29 1u7pC1 PHE 84 HE2 -0.13 -0.02 -0.08 -0.04 7.38 7.10 1u7pC1 PHE 84 HZ -0.09 0.07 -0.47 -0.04 7.32 6.80 1u7pC1 ASP 85 H 0.08 0.57 -0.42 -0.55 8.40 8.08 1u7pC1 ASP 85 HA 0.07 0.01 0.38 -0.75 4.63 4.34 1u7pC1 ASP 85 HB2 0.12 0.14 -0.06 -0.04 2.71 2.87 1u7pC1 ASP 85 HB3 0.05 -0.06 0.21 -0.04 2.70 2.86 1u7pC1 LEU 86 H 0.19 0.62 0.11 -0.55 8.37 8.74 1u7pC1 LEU 86 HA 0.49 0.22 0.88 -0.75 4.35 5.18 1u7pC1 LEU 86 HB2 0.30 0.02 0.03 -0.04 1.64 1.95 1u7pC1 LEU 86 HB3 0.54 -0.07 0.03 -0.04 1.64 2.10 1u7pC1 LEU 86 HG 0.30 0.05 -0.31 -0.04 1.64 1.64 1u7pC1 LEU 86 HD13 0.17 -0.04 -0.09 -0.04 0.93 0.94 1u7pC1 LEU 86 HD23 0.20 0.04 -0.12 -0.04 0.89 0.96 1u7pC1 GLY 87 H 0.13 0.17 0.06 -0.55 8.43 8.25 1u7pC1 GLY 87 HA2 0.17 0.02 0.26 -0.51 4.01 3.95 1u7pC1 GLY 87 HA3 0.08 0.04 0.24 -0.51 4.01 3.86 1u7pC1 LYS 88 H -0.05 0.05 -0.43 -0.55 8.42 7.43 1u7pC1 LYS 88 HA -0.05 0.08 0.28 -0.75 4.32 3.88 1u7pC1 LYS 88 HB2 -0.25 0.04 -0.02 -0.04 1.87 1.60 1u7pC1 LYS 88 HB3 -0.14 -0.05 0.01 -0.04 1.79 1.57 1u7pC1 LYS 88 HG2 -0.30 -0.11 -0.24 -0.04 1.46 0.76 1u7pC1 LYS 88 HG3 -1.19 0.06 -0.19 -0.04 1.46 0.11 1u7pC1 LYS 88 HD2 -0.34 -0.00 -0.06 -0.04 1.69 1.24 1u7pC1 LYS 88 HD3 -0.18 -0.06 -0.04 -0.04 1.68 1.37 1u7pC1 LYS 88 HE2 -0.11 0.27 0.08 -0.04 2.99 3.19 1u7pC1 LYS 88 HE3 -0.61 -0.02 0.01 -0.04 2.99 2.34 1u7pC1 TYR 89 H 0.03 0.43 -0.40 -0.55 8.29 7.81 1u7pC1 TYR 89 HA -0.05 0.14 0.63 -0.75 4.56 4.52 1u7pC1 TYR 89 HB2 -0.20 0.03 0.04 -0.04 3.06 2.89 1u7pC1 TYR 89 HB3 -0.27 -0.03 0.04 -0.04 2.98 2.68 1u7pC1 TYR 89 HD2 -0.00 0.03 0.02 -0.04 7.15 7.16 1u7pC1 TYR 89 HE2 -0.00 0.07 0.03 -0.04 6.85 6.90 1u7pC1 PHE 90 H 0.40 0.25 -0.11 -0.55 8.34 8.33 1u7pC1 PHE 90 HA 0.09 0.25 0.78 -0.75 4.62 4.99 1u7pC1 PHE 90 HB2 0.07 0.00 0.03 -0.04 3.15 3.22 1u7pC1 PHE 90 HB3 0.07 0.00 -0.08 -0.04 3.06 3.01 1u7pC1 PHE 90 HD2 0.10 0.09 -0.20 -0.04 7.28 7.24 1u7pC1 PHE 90 HE2 0.07 0.01 -0.18 -0.04 7.38 7.24 1u7pC1 PHE 90 HZ -0.15 -0.05 -0.11 -0.04 7.32 6.97 1u7pC1 ILE 91 H 0.10 0.66 0.43 -0.55 8.25 8.89 1u7pC1 ILE 91 HA 0.07 0.14 0.63 -0.75 4.18 4.27 1u7pC1 ILE 91 HB 0.03 -0.02 0.10 -0.04 1.89 1.96 1u7pC1 ILE 91 HG12 0.05 0.21 0.08 -0.04 1.49 1.79 1u7pC1 ILE 91 HG13 0.05 -0.06 -0.26 -0.04 1.21 0.90 1u7pC1 ILE 91 HG23 0.02 0.02 0.07 -0.04 0.93 1.00 1u7pC1 ILE 91 HD13 0.01 -0.00 -0.06 -0.04 0.88 0.79 1u7pC1 GLN 92 H 0.17 0.21 0.16 -0.55 8.47 8.47 1u7pC1 GLN 92 HA 0.08 0.16 0.64 -0.75 4.36 4.48 1u7pC1 GLN 92 HB2 0.05 0.07 -0.29 -0.04 2.15 1.94 1u7pC1 GLN 92 HB3 0.06 -0.09 -0.07 -0.04 2.02 1.88 1u7pC1 GLN 92 HG2 0.03 0.01 -0.08 -0.04 2.40 2.32 1u7pC1 GLN 92 HG3 0.06 -0.11 -0.04 -0.04 2.39 2.26 1u7pC1 GLN 92 HE21 0.04 0.02 0.05 -0.04 6.97 7.05 1u7pC1 GLN 92 HE22 0.06 -0.12 0.05 -0.04 7.69 7.64 1u7pC1 ARG 93 H 0.07 0.28 0.05 -0.55 8.46 8.31 1u7pC1 ARG 93 HA 0.06 0.05 0.93 -0.75 4.34 4.62 1u7pC1 ARG 93 HB2 0.04 0.02 0.10 -0.04 1.90 2.01 1u7pC1 ARG 93 HB3 -0.02 -0.06 -0.07 -0.04 1.80 1.61 1u7pC1 ARG 93 HG2 -0.08 0.06 -0.21 -0.04 1.67 1.40 1u7pC1 ARG 93 HG3 0.07 0.04 -0.42 -0.04 1.67 1.31 1u7pC1 ARG 93 HD2 -0.00 -0.03 -0.07 -0.04 3.22 3.08 1u7pC1 ARG 93 HD3 -0.14 -0.06 -0.10 -0.04 3.22 2.88 1u7pC1 GLU 94 H 0.02 0.79 0.15 -0.55 8.60 9.02 1u7pC1 GLU 94 HA 0.06 0.15 0.81 -0.75 4.29 4.55 1u7pC1 GLU 94 HB2 0.03 -0.01 0.31 -0.04 2.09 2.37 1u7pC1 GLU 94 HB3 -0.24 -0.04 0.08 -0.04 1.99 1.75 1u7pC1 GLU 94 HG2 0.02 -0.00 -0.09 -0.04 2.34 2.23 1u7pC1 GLU 94 HG3 0.04 0.17 0.06 -0.04 2.34 2.56 1u7pC1 ILE 95 H -0.01 0.32 -0.02 -0.55 8.25 8.00 1u7pC1 ILE 95 HA -0.08 0.15 0.93 -0.75 4.18 4.42 1u7pC1 ILE 95 HB 0.07 0.06 0.08 -0.04 1.89 2.06 1u7pC1 ILE 95 HG12 0.02 -0.06 -0.23 -0.04 1.49 1.18 1u7pC1 ILE 95 HG13 0.01 -0.05 -0.75 -0.04 1.21 0.38 1u7pC1 ILE 95 HG23 0.10 -0.04 -0.19 -0.04 0.93 0.77 1u7pC1 ILE 95 HD13 0.04 0.00 -0.16 -0.04 0.88 0.72 1u7pC1 TYR 96 H -0.12 0.64 0.14 -0.55 8.29 8.40 1u7pC1 TYR 96 HA 0.09 0.09 0.38 -0.75 4.56 4.36 1u7pC1 TYR 96 HB2 0.02 0.06 0.05 -0.04 3.06 3.14 1u7pC1 TYR 96 HB3 0.02 0.10 0.16 -0.04 2.98 3.22 1u7pC1 TYR 96 HD2 -0.05 0.22 -0.29 -0.04 7.15 6.99 1u7pC1 TYR 96 HE2 -0.38 -0.02 -0.11 -0.04 6.85 6.31 1u7pC1 PRO 97 HA 0.14 0.16 0.48 -0.51 4.44 4.71 1u7pC1 PRO 97 HB2 0.11 0.02 0.00 -0.04 2.28 2.36 1u7pC1 PRO 97 HB3 0.08 -0.02 0.11 -0.04 2.02 2.14 1u7pC1 PRO 97 HG2 0.08 0.02 0.06 -0.04 2.03 2.16 1u7pC1 PRO 97 HG3 0.09 -0.03 -0.13 -0.04 2.03 1.92 1u7pC1 PRO 97 HD2 0.16 0.11 0.17 -0.04 3.68 4.08 1u7pC1 PRO 97 HD3 0.16 0.16 0.14 -0.04 3.65 4.07 1u7pC1 GLY 98 H 0.13 0.08 0.19 -0.55 8.43 8.28 1u7pC1 GLY 98 HA2 0.12 -0.01 0.31 -0.51 4.01 3.92 1u7pC1 GLY 98 HA3 0.23 0.27 0.85 -0.51 4.01 4.85 1u7pC1 SER 99 H 0.12 0.16 0.15 -0.55 8.46 8.35 1u7pC1 SER 99 HA 0.05 0.08 0.55 -0.75 4.49 4.42 1u7pC1 SER 99 HB2 0.04 0.10 0.13 -0.04 3.95 4.17 1u7pC1 SER 99 HB3 0.07 0.04 0.17 -0.04 3.93 4.17 1u7pC1 LYS 100 H 0.00 0.17 0.14 -0.55 8.42 8.18 1u7pC1 LYS 100 HA -0.01 0.11 0.34 -0.75 4.32 4.00 1u7pC1 LYS 100 HB2 -0.04 0.01 0.06 -0.04 1.87 1.86 1u7pC1 LYS 100 HB3 -0.02 0.06 0.05 -0.04 1.79 1.84 1u7pC1 LYS 100 HG2 -0.51 0.08 -0.15 -0.04 1.46 0.83 1u7pC1 LYS 100 HG3 -0.08 -0.03 0.02 -0.04 1.46 1.33 1u7pC1 LYS 100 HD2 0.22 -0.03 -0.03 -0.04 1.69 1.82 1u7pC1 LYS 100 HD3 0.07 0.10 -0.10 -0.04 1.68 1.71 1u7pC1 LYS 100 HE2 -0.12 -0.07 -0.18 -0.04 2.99 2.58 1u7pC1 LYS 100 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 1u7pC1 VAL 101 H 0.05 0.04 -0.57 -0.55 8.24 7.22 1u7pC1 VAL 101 HA -0.03 0.15 0.35 -0.75 4.13 3.85 1u7pC1 VAL 101 HB 0.02 -0.06 -0.02 -0.04 2.12 2.01 1u7pC1 VAL 101 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.79 1u7pC1 VAL 101 HG23 -0.09 0.01 -0.10 -0.04 0.95 0.74 1u7pC1 THR 102 H 0.20 0.34 -0.25 -0.55 8.28 8.03 1u7pC1 THR 102 HA 0.13 0.10 0.38 -0.75 4.39 4.25 1u7pC1 THR 102 HB 0.29 0.13 0.07 -0.04 4.32 4.77 1u7pC1 THR 102 HG23 0.08 0.01 -0.17 -0.04 1.22 1.10 1u7pC1 HIS 103 H 0.64 0.13 -0.20 -0.55 8.41 8.43 1u7pC1 HIS 103 HA 0.17 0.06 0.34 -0.75 4.63 4.45 1u7pC1 HIS 103 HB2 0.08 0.08 0.03 -0.04 3.26 3.41 1u7pC1 HIS 103 HB3 -0.10 0.03 0.02 -0.04 3.20 3.10 1u7pC1 HIS 103 HD2 -0.40 0.15 -0.07 -0.04 6.97 6.60 1u7pC1 HIS 103 HE1 0.10 0.02 -0.46 -0.04 7.75 7.36 1u7pC1 PHE 104 H 0.42 0.43 -0.35 -0.55 8.34 8.29 1u7pC1 PHE 104 HA 0.12 0.06 0.41 -0.75 4.62 4.46 1u7pC1 PHE 104 HB2 -0.04 0.06 0.08 -0.04 3.15 3.22 1u7pC1 PHE 104 HB3 0.18 0.04 -0.06 -0.04 3.06 3.17 1u7pC1 PHE 104 HD2 -0.05 0.11 -0.05 -0.04 7.28 7.24 1u7pC1 PHE 104 HE2 -0.61 0.00 -0.18 -0.04 7.38 6.56 1u7pC1 PHE 104 HZ -1.11 -0.02 -0.17 -0.04 7.32 5.98 1u7pC1 GLU 105 H 0.27 0.38 -0.27 -0.55 8.60 8.43 1u7pC1 GLU 105 HA 0.51 0.06 0.43 -0.75 4.29 4.54 1u7pC1 GLU 105 HB2 0.16 0.04 0.16 -0.04 2.09 2.41 1u7pC1 GLU 105 HB3 0.19 -0.03 0.02 -0.04 1.99 2.14 1u7pC1 GLU 105 HG2 0.20 -0.03 0.02 -0.04 2.34 2.49 1u7pC1 GLU 105 HG3 0.14 0.59 0.15 -0.04 2.34 3.17 1u7pC1 ARG 106 H 0.16 0.51 -0.14 -0.55 8.46 8.44 1u7pC1 ARG 106 HA 0.13 0.03 0.40 -0.75 4.34 4.15 1u7pC1 ARG 106 HB2 0.12 0.10 0.11 -0.04 1.90 2.19 1u7pC1 ARG 106 HB3 0.09 -0.02 -0.02 -0.04 1.80 1.81 1u7pC1 ARG 106 HG2 0.04 -0.01 0.00 -0.04 1.67 1.66 1u7pC1 ARG 106 HG3 0.07 0.02 0.02 -0.04 1.67 1.75 1u7pC1 ARG 106 HD2 0.13 -0.02 -0.10 -0.04 3.22 3.19 1u7pC1 ARG 106 HD3 0.04 -0.01 -0.03 -0.04 3.22 3.18 1u7pC1 LEU 107 H 0.09 0.42 -0.27 -0.55 8.37 8.05 1u7pC1 LEU 107 HA 0.01 0.00 0.36 -0.75 4.35 3.97 1u7pC1 LEU 107 HB2 -0.08 0.09 0.10 -0.04 1.64 1.70 1u7pC1 LEU 107 HB3 -0.08 0.01 -0.11 -0.04 1.64 1.42 1u7pC1 LEU 107 HG -0.12 0.23 -0.02 -0.04 1.64 1.70 1u7pC1 LEU 107 HD13 -0.57 -0.02 -0.21 -0.04 0.93 0.09 1u7pC1 LEU 107 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.70 1u7pC1 HIS 108 H 0.19 0.60 -0.20 -0.55 8.41 8.46 1u7pC1 HIS 108 HA -0.16 0.10 0.33 -0.75 4.63 4.15 1u7pC1 HIS 108 HB2 -0.55 0.00 0.09 -0.04 3.26 2.76 1u7pC1 HIS 108 HB3 -0.03 0.12 0.19 -0.04 3.20 3.43 1u7pC1 HIS 108 HD2 -0.03 -0.02 -0.09 -0.04 6.97 6.78 1u7pC1 HIS 108 HE1 -0.21 -0.03 -0.23 -0.04 7.75 7.23 1u7pC1 HIS 109 H 0.16 0.45 -0.24 -0.55 8.41 8.23 1u7pC1 HIS 109 HA -0.20 0.03 0.39 -0.75 4.63 4.11 1u7pC1 HIS 109 HB2 0.02 -0.01 0.08 -0.04 3.26 3.31 1u7pC1 HIS 109 HB3 0.01 0.05 0.13 -0.04 3.20 3.34 1u7pC1 HIS 109 HD2 -0.01 -0.01 -0.12 -0.04 6.97 6.79 1u7pC1 HIS 109 HE1 -0.02 -0.03 -0.01 -0.04 7.75 7.65 1u7pC1 LYS 110 H 0.02 0.54 -0.09 -0.55 8.42 8.33 1u7pC1 LYS 110 HA -0.14 0.04 0.52 -0.75 4.32 3.99 1u7pC1 LYS 110 HB2 0.00 0.03 0.12 -0.04 1.87 1.98 1u7pC1 LYS 110 HB3 -0.01 -0.02 0.01 -0.04 1.79 1.73 1u7pC1 LYS 110 HG2 0.05 -0.05 0.01 -0.04 1.46 1.43 1u7pC1 LYS 110 HG3 0.09 0.10 0.06 -0.04 1.46 1.68 1u7pC1 LYS 110 HD2 0.05 -0.03 -0.08 -0.04 1.69 1.58 1u7pC1 LYS 110 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1u7pC1 LYS 110 HE2 0.06 -0.01 -0.01 -0.04 2.99 2.98 1u7pC1 LYS 110 HE3 0.07 -0.03 -0.03 -0.04 2.99 2.96 1u7pC1 THR 111 H -0.07 0.61 -0.05 -0.55 8.28 8.22 1u7pC1 THR 111 HA -0.06 0.15 0.70 -0.75 4.39 4.43 1u7pC1 THR 111 HB -0.04 0.02 0.05 -0.04 4.32 4.32 1u7pC1 THR 111 HG23 -0.02 0.00 -0.04 -0.04 1.22 1.12 1u7pC1 GLY 112 H -0.22 0.50 -0.15 -0.55 8.43 8.01 1u7pC1 GLY 112 HA2 -0.30 0.02 0.29 -0.51 4.01 3.51 1u7pC1 GLY 112 HA3 -0.14 0.04 0.45 -0.51 4.01 3.85 1u7pC1 VAL 113 H -0.09 -0.01 -0.45 -0.55 8.24 7.14 1u7pC1 VAL 113 HA -0.01 0.17 0.57 -0.75 4.13 4.11 1u7pC1 VAL 113 HB -0.00 -0.11 -0.10 -0.04 2.12 1.86 1u7pC1 VAL 113 HG13 0.03 0.04 -0.32 -0.04 0.97 0.67 1u7pC1 VAL 113 HG23 -0.02 0.05 -0.13 -0.04 0.95 0.82 1u7pC1 PRO 114 HA -0.03 0.04 0.39 -0.51 4.44 4.33 1u7pC1 PRO 114 HB2 0.06 -0.09 -0.00 -0.04 2.28 2.21 1u7pC1 PRO 114 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 1u7pC1 PRO 114 HG2 0.04 0.04 0.08 -0.04 2.03 2.15 1u7pC1 PRO 114 HG3 0.05 0.09 0.08 -0.04 2.03 2.21 1u7pC1 PRO 114 HD2 0.04 0.06 0.16 -0.04 3.68 3.90 1u7pC1 PRO 114 HD3 0.02 0.29 0.30 -0.04 3.65 4.22 1u7pC1 PHE 115 H -0.33 0.15 0.13 -0.55 8.34 7.74 1u7pC1 PHE 115 HA 0.07 0.07 0.29 -0.75 4.62 4.30 1u7pC1 PHE 115 HB2 -0.06 0.10 0.07 -0.04 3.15 3.22 1u7pC1 PHE 115 HB3 -0.03 -0.08 -0.21 -0.04 3.06 2.70 1u7pC1 PHE 115 HD2 -0.03 0.01 0.01 -0.04 7.28 7.23 1u7pC1 PHE 115 HE2 -0.05 0.02 -0.16 -0.04 7.38 7.16 1u7pC1 PHE 115 HZ -0.02 -0.06 -0.04 -0.04 7.32 7.16 1u7pC1 SER 116 H 0.15 0.03 -0.23 -0.55 8.46 7.85 1u7pC1 SER 116 HA 0.11 0.30 0.23 -0.75 4.49 4.38 1u7pC1 SER 116 HB2 0.05 0.06 0.05 -0.04 3.95 4.07 1u7pC1 SER 116 HB3 0.07 -0.03 0.07 -0.04 3.93 4.00 1u7pC1 GLN 117 H 0.14 0.30 -0.67 -0.55 8.47 7.69 1u7pC1 GLN 117 HA 0.42 0.22 0.76 -0.75 4.36 5.01 1u7pC1 GLN 117 HB2 0.09 0.10 0.03 -0.04 2.15 2.33 1u7pC1 GLN 117 HB3 0.13 -0.08 0.19 -0.04 2.02 2.23 1u7pC1 GLN 117 HG2 0.10 -0.12 -0.12 -0.04 2.40 2.22 1u7pC1 GLN 117 HG3 0.09 0.01 0.00 -0.04 2.39 2.45 1u7pC1 GLN 117 HE21 0.05 0.05 -0.12 -0.04 6.97 6.91 1u7pC1 GLN 117 HE22 0.07 -0.13 -0.24 -0.04 7.69 7.36 1u7pC1 MET 118 H 0.21 0.52 -0.28 -0.55 8.47 8.37 1u7pC1 MET 118 HA -0.00 0.23 1.02 -0.75 4.52 5.01 1u7pC1 MET 118 HB2 0.24 -0.02 0.02 -0.04 2.15 2.35 1u7pC1 MET 118 HB3 0.20 -0.03 -0.08 -0.04 2.03 2.09 1u7pC1 MET 118 HG2 0.09 0.01 -0.24 -0.04 2.63 2.45 1u7pC1 MET 118 HG3 0.15 0.19 -0.22 -0.04 2.56 2.64 1u7pC1 MET 118 HE3 0.01 -0.02 -0.27 -0.04 2.10 1.78 1u7pC1 VAL 119 H -0.06 0.59 0.42 -0.55 8.24 8.65 1u7pC1 VAL 119 HA 0.02 0.29 1.02 -0.75 4.13 4.71 1u7pC1 VAL 119 HB -0.28 0.05 -0.01 -0.04 2.12 1.84 1u7pC1 VAL 119 HG13 -0.06 -0.01 0.01 -0.04 0.97 0.87 1u7pC1 VAL 119 HG23 -0.32 -0.01 -0.06 -0.04 0.95 0.51 1u7pC1 PHE 120 H -0.08 0.70 0.36 -0.55 8.34 8.77 1u7pC1 PHE 120 HA -0.05 0.24 0.98 -0.75 4.62 5.04 1u7pC1 PHE 120 HB2 0.17 0.04 -0.25 -0.04 3.15 3.07 1u7pC1 PHE 120 HB3 -0.12 0.03 -0.05 -0.04 3.06 2.88 1u7pC1 PHE 120 HD2 -0.01 0.13 -0.16 -0.04 7.28 7.20 1u7pC1 PHE 120 HE2 0.02 -0.01 -0.28 -0.04 7.38 7.07 1u7pC1 PHE 120 HZ 0.06 -0.12 -0.12 -0.04 7.32 7.10 1u7pC1 PHE 121 H -0.01 0.67 0.37 -0.55 8.34 8.82 1u7pC1 PHE 121 HA -0.30 0.30 1.06 -0.75 4.62 4.93 1u7pC1 PHE 121 HB2 -0.27 -0.03 0.19 -0.04 3.15 3.00 1u7pC1 PHE 121 HB3 -0.11 -0.05 0.01 -0.04 3.06 2.87 1u7pC1 PHE 121 HD2 -0.47 0.04 -0.08 -0.04 7.28 6.73 1u7pC1 PHE 121 HE2 -0.15 0.09 -0.09 -0.04 7.38 7.19 1u7pC1 PHE 121 HZ -0.04 0.04 -0.05 -0.04 7.32 7.22 1u7pC1 ASP 122 H -0.26 0.71 0.31 -0.55 8.40 8.61 1u7pC1 ASP 122 HA -0.14 0.00 0.70 -0.75 4.63 4.43 1u7pC1 ASP 122 HB2 -1.26 0.11 -0.36 -0.04 2.71 1.16 1u7pC1 ASP 122 HB3 -0.48 0.06 -0.12 -0.04 2.70 2.13 1u7pC1 ASP 123 H 0.02 0.12 0.10 -0.55 8.40 8.09 1u7pC1 ASP 123 HA 0.15 0.31 0.76 -0.75 4.63 5.09 1u7pC1 ASP 123 HB2 0.04 0.03 0.13 -0.04 2.71 2.87 1u7pC1 ASP 123 HB3 0.04 0.08 -0.01 -0.04 2.70 2.76 1u7pC1 GLU 124 H 0.01 0.01 -0.09 -0.55 8.60 7.99 1u7pC1 GLU 124 HA 0.09 0.27 0.99 -0.75 4.29 4.88 1u7pC1 GLU 124 HB2 0.05 -0.04 0.14 -0.04 2.09 2.20 1u7pC1 GLU 124 HB3 0.03 -0.12 0.03 -0.04 1.99 1.89 1u7pC1 GLU 124 HG2 0.16 -0.00 -0.08 -0.04 2.34 2.38 1u7pC1 GLU 124 HG3 0.14 0.00 0.02 -0.04 2.34 2.46 1u7pC1 ASN 125 H -0.08 0.26 0.17 -0.55 8.53 8.34 1u7pC1 ASN 125 HA -0.59 0.14 0.36 -0.75 4.76 3.91 1u7pC1 ASN 125 HB2 -0.06 0.10 0.13 -0.04 2.88 3.01 1u7pC1 ASN 125 HB3 -0.05 -0.01 0.09 -0.04 2.79 2.77 1u7pC1 ASN 125 HD21 -0.03 0.06 -0.04 -0.04 7.03 6.99 1u7pC1 ASN 125 HD22 -0.02 -0.02 -0.06 -0.04 7.74 7.60 1u7pC1 ARG 126 H -0.05 0.10 -0.15 -0.55 8.46 7.80 1u7pC1 ARG 126 HA -0.04 0.14 0.39 -0.75 4.34 4.08 1u7pC1 ARG 126 HB2 -0.01 0.06 0.09 -0.04 1.90 2.00 1u7pC1 ARG 126 HB3 -0.00 -0.05 0.04 -0.04 1.80 1.75 1u7pC1 ARG 126 HG2 -0.00 0.04 -0.00 -0.04 1.67 1.67 1u7pC1 ARG 126 HG3 -0.01 -0.04 -0.14 -0.04 1.67 1.44 1u7pC1 ARG 126 HD2 -0.01 0.04 0.03 -0.04 3.22 3.23 1u7pC1 ARG 126 HD3 -0.02 -0.05 0.15 -0.04 3.22 3.26 1u7pC1 ASN 127 H -0.03 0.16 -0.32 -0.55 8.53 7.79 1u7pC1 ASN 127 HA 0.02 0.00 0.48 -0.75 4.76 4.51 1u7pC1 ASN 127 HB2 0.03 0.14 0.04 -0.04 2.88 3.05 1u7pC1 ASN 127 HB3 0.25 0.05 -0.03 -0.04 2.79 3.02 1u7pC1 ASN 127 HD21 0.06 -0.01 0.04 -0.04 7.03 7.08 1u7pC1 ASN 127 HD22 0.06 -0.03 0.06 -0.04 7.74 7.79 1u7pC1 ILE 128 H -0.12 0.27 -0.25 -0.55 8.25 7.61 1u7pC1 ILE 128 HA -0.03 0.05 0.27 -0.75 4.18 3.72 1u7pC1 ILE 128 HB -0.22 0.10 0.12 -0.04 1.89 1.86 1u7pC1 ILE 128 HG12 -0.35 0.15 -0.13 -0.04 1.49 1.11 1u7pC1 ILE 128 HG13 -0.48 -0.01 -0.16 -0.04 1.21 0.52 1u7pC1 ILE 128 HG23 -0.10 0.01 -0.17 -0.04 0.93 0.63 1u7pC1 ILE 128 HD13 -0.24 0.03 -0.31 -0.04 0.88 0.32 1u7pC1 ILE 129 H -0.08 0.51 -0.17 -0.55 8.25 7.95 1u7pC1 ILE 129 HA -0.06 0.10 0.37 -0.75 4.18 3.83 1u7pC1 ILE 129 HB -0.05 0.03 0.17 -0.04 1.89 1.99 1u7pC1 ILE 129 HG12 -0.05 0.03 0.00 -0.04 1.49 1.43 1u7pC1 ILE 129 HG13 -0.07 0.11 0.04 -0.04 1.21 1.25 1u7pC1 ILE 129 HG23 -0.04 -0.00 -0.15 -0.04 0.93 0.69 1u7pC1 ILE 129 HD13 -0.04 -0.03 -0.05 -0.04 0.88 0.73 1u7pC1 ASP 130 H -0.05 0.52 -0.03 -0.55 8.40 8.29 1u7pC1 ASP 130 HA -0.07 0.06 0.34 -0.75 4.63 4.21 1u7pC1 ASP 130 HB2 -0.05 -0.01 0.17 -0.04 2.71 2.78 1u7pC1 ASP 130 HB3 -0.06 -0.12 -0.04 -0.04 2.70 2.44 1u7pC1 VAL 131 H -0.11 0.57 -0.16 -0.55 8.24 7.98 1u7pC1 VAL 131 HA -0.38 0.01 0.36 -0.75 4.13 3.37 1u7pC1 VAL 131 HB -0.20 0.14 -0.02 -0.04 2.12 1.99 1u7pC1 VAL 131 HG13 -1.34 0.00 -0.19 -0.04 0.97 -0.60 1u7pC1 VAL 131 HG23 -0.59 -0.03 -0.13 -0.04 0.95 0.17 1u7pC1 GLY 132 H -0.12 0.44 -0.34 -0.55 8.43 7.87 1u7pC1 GLY 132 HA2 -0.11 0.16 0.37 -0.51 4.01 3.92 1u7pC1 GLY 132 HA3 -0.09 0.10 0.32 -0.51 4.01 3.83 1u7pC1 ARG 133 H -0.13 0.36 -0.38 -0.55 8.46 7.77 1u7pC1 ARG 133 HA -0.09 0.06 0.40 -0.75 4.34 3.96 1u7pC1 ARG 133 HB2 -0.12 0.10 0.04 -0.04 1.90 1.88 1u7pC1 ARG 133 HB3 -0.09 -0.05 0.09 -0.04 1.80 1.70 1u7pC1 ARG 133 HG2 -0.07 -0.03 0.02 -0.04 1.67 1.55 1u7pC1 ARG 133 HG3 -0.08 0.21 0.08 -0.04 1.67 1.83 1u7pC1 ARG 133 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.09 1u7pC1 ARG 133 HD3 -0.05 -0.01 0.01 -0.04 3.22 3.13 1u7pC1 LEU 134 H -0.24 0.40 -0.51 -0.55 8.37 7.48 1u7pC1 LEU 134 HA -0.30 0.10 0.62 -0.75 4.35 4.02 1u7pC1 LEU 134 HB2 -0.50 0.13 0.08 -0.04 1.64 1.31 1u7pC1 LEU 134 HB3 -1.20 -0.06 0.08 -0.04 1.64 0.42 1u7pC1 LEU 134 HG -0.35 0.04 0.01 -0.04 1.64 1.30 1u7pC1 LEU 134 HD13 -0.56 -0.03 0.00 -0.04 0.93 0.30 1u7pC1 LEU 134 HD23 -0.42 -0.00 -0.05 -0.04 0.89 0.38 1u7pC1 GLY 135 H -0.12 0.45 -0.26 -0.55 8.43 7.95 1u7pC1 GLY 135 HA2 -0.03 0.05 0.25 -0.51 4.01 3.76 1u7pC1 GLY 135 HA3 0.00 0.08 0.71 -0.51 4.01 4.29 1u7pC1 VAL 136 H -0.10 -0.02 -0.21 -0.55 8.24 7.37 1u7pC1 VAL 136 HA 0.11 0.38 0.36 -0.75 4.13 4.22 1u7pC1 VAL 136 HB -0.21 -0.07 -0.21 -0.04 2.12 1.59 1u7pC1 VAL 136 HG13 0.06 0.01 -0.40 -0.04 0.97 0.59 1u7pC1 VAL 136 HG23 0.00 -0.01 -0.08 -0.04 0.95 0.82 1u7pC1 THR 137 H 0.14 0.69 0.28 -0.55 8.28 8.84 1u7pC1 THR 137 HA 0.01 0.09 0.68 -0.75 4.39 4.41 1u7pC1 THR 137 HB 0.28 0.06 0.30 -0.04 4.32 4.91 1u7pC1 THR 137 HG23 0.04 -0.04 -0.18 -0.04 1.22 0.99 1u7pC1 CYS 138 H -0.04 0.24 0.13 -0.55 8.50 8.29 1u7pC1 CYS 138 HA -0.06 0.18 1.01 -0.75 4.58 4.95 1u7pC1 CYS 138 HB2 -0.05 0.00 0.09 -0.04 2.97 2.97 1u7pC1 CYS 138 HB3 -0.05 -0.11 -0.08 -0.04 2.97 2.68 1u7pC1 ILE 139 H -0.35 0.97 0.39 -0.55 8.25 8.71 1u7pC1 ILE 139 HA -0.13 0.14 0.84 -0.75 4.18 4.28 1u7pC1 ILE 139 HB -0.65 -0.08 0.20 -0.04 1.89 1.33 1u7pC1 ILE 139 HG12 -0.57 0.07 -0.10 -0.04 1.49 0.85 1u7pC1 ILE 139 HG13 -0.75 -0.05 -0.03 -0.04 1.21 0.35 1u7pC1 ILE 139 HG23 -0.03 -0.00 -0.17 -0.04 0.93 0.68 1u7pC1 ILE 139 HD13 -0.13 0.05 -0.18 -0.04 0.88 0.58 1u7pC1 HIS 140 H 0.03 0.23 0.10 -0.55 8.41 8.22 1u7pC1 HIS 140 HA -0.12 0.24 0.66 -0.75 4.63 4.65 1u7pC1 HIS 140 HB2 -0.07 -0.01 0.05 -0.04 3.26 3.18 1u7pC1 HIS 140 HB3 -0.06 0.00 0.18 -0.04 3.20 3.28 1u7pC1 HIS 140 HD2 -0.06 0.12 -0.02 -0.04 6.97 6.95 1u7pC1 HIS 140 HE1 -0.02 -0.06 0.02 -0.04 7.75 7.64 1u7pC1 ILE 141 H 0.06 0.32 0.14 -0.55 8.25 8.22 1u7pC1 ILE 141 HA -0.04 0.21 0.71 -0.75 4.18 4.30 1u7pC1 ILE 141 HB -0.04 0.07 -0.03 -0.04 1.89 1.84 1u7pC1 ILE 141 HG12 0.01 -0.05 -0.42 -0.04 1.49 0.99 1u7pC1 ILE 141 HG13 -0.03 -0.02 -0.47 -0.04 1.21 0.65 1u7pC1 ILE 141 HG23 0.13 0.04 -0.15 -0.04 0.93 0.92 1u7pC1 ILE 141 HD13 -0.06 -0.02 -0.20 -0.04 0.88 0.56 1u7pC1 ARG 142 H -0.08 0.40 0.19 -0.55 8.46 8.41 1u7pC1 ARG 142 HA -0.09 0.08 0.69 -0.75 4.34 4.26 1u7pC1 ARG 142 HB2 -0.09 0.02 -0.01 -0.04 1.90 1.78 1u7pC1 ARG 142 HB3 -0.09 -0.03 0.09 -0.04 1.80 1.73 1u7pC1 ARG 142 HG2 -0.21 0.07 -0.11 -0.04 1.67 1.38 1u7pC1 ARG 142 HG3 -0.19 -0.07 -0.74 -0.04 1.67 0.64 1u7pC1 ARG 142 HD2 -0.10 -0.01 -0.05 -0.04 3.22 3.01 1u7pC1 ARG 142 HD3 -0.12 -0.02 -0.03 -0.04 3.22 3.00 1u7pC1 ASP 143 H -0.05 0.13 0.14 -0.55 8.40 8.08 1u7pC1 ASP 143 HA 0.03 -0.01 0.33 -0.75 4.63 4.23 1u7pC1 ASP 143 HB2 -0.06 0.24 0.03 -0.04 2.71 2.88 1u7pC1 ASP 143 HB3 -0.00 -0.02 0.18 -0.04 2.70 2.82 1u7pC1 GLY 144 H -0.24 -0.04 -0.49 -0.55 8.43 7.11 1u7pC1 GLY 144 HA2 -0.66 0.08 0.15 -0.51 4.01 3.07 1u7pC1 GLY 144 HA3 -2.37 0.03 0.18 -0.51 4.01 1.34 1u7pC1 MET 145 H -0.50 0.55 0.18 -0.55 8.47 8.16 1u7pC1 MET 145 HA -0.19 0.02 0.49 -0.75 4.52 4.10 1u7pC1 MET 145 HB2 -0.21 0.10 0.17 -0.04 2.15 2.17 1u7pC1 MET 145 HB3 -0.22 -0.04 -0.06 -0.04 2.03 1.67 1u7pC1 MET 145 HG2 -0.07 -0.03 -0.02 -0.04 2.63 2.47 1u7pC1 MET 145 HG3 -0.08 0.01 -0.05 -0.04 2.56 2.39 1u7pC1 MET 145 HE3 -0.41 -0.01 -0.07 -0.04 2.10 1.57 1u7pC1 SER 146 H -0.13 0.24 0.22 -0.55 8.46 8.24 1u7pC1 SER 146 HA -0.08 0.11 0.54 -0.75 4.49 4.31 1u7pC1 SER 146 HB2 -0.05 -0.04 0.14 -0.04 3.95 3.96 1u7pC1 SER 146 HB3 -0.08 0.28 -0.22 -0.04 3.93 3.88 1u7pC1 LEU 147 H -0.06 0.21 0.15 -0.55 8.37 8.13 1u7pC1 LEU 147 HA -0.07 0.14 0.43 -0.75 4.35 4.10 1u7pC1 LEU 147 HB2 -0.03 -0.02 0.14 -0.04 1.64 1.68 1u7pC1 LEU 147 HB3 -0.03 0.09 0.04 -0.04 1.64 1.70 1u7pC1 LEU 147 HG -0.06 -0.07 0.09 -0.04 1.64 1.56 1u7pC1 LEU 147 HD13 -0.03 0.02 0.02 -0.04 0.93 0.90 1u7pC1 LEU 147 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.70 1u7pC1 GLN 148 H -0.03 0.09 -0.12 -0.55 8.47 7.86 1u7pC1 GLN 148 HA -0.01 0.14 0.43 -0.75 4.36 4.16 1u7pC1 GLN 148 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 1u7pC1 GLN 148 HB3 -0.02 -0.02 0.04 -0.04 2.02 1.98 1u7pC1 GLN 148 HG2 -0.00 0.00 -0.23 -0.04 2.40 2.13 1u7pC1 GLN 148 HG3 -0.00 0.03 0.03 -0.04 2.39 2.40 1u7pC1 GLN 148 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 1u7pC1 GLN 148 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1u7pC1 THR 149 H -0.04 0.02 -0.30 -0.55 8.28 7.42 1u7pC1 THR 149 HA 0.03 0.09 0.38 -0.75 4.39 4.14 1u7pC1 THR 149 HB -0.07 -0.15 0.17 -0.04 4.32 4.23 1u7pC1 THR 149 HG23 0.08 0.02 -0.08 -0.04 1.22 1.20 1u7pC1 LEU 150 H -0.05 0.39 -0.25 -0.55 8.37 7.92 1u7pC1 LEU 150 HA -0.00 0.05 0.44 -0.75 4.35 4.08 1u7pC1 LEU 150 HB2 -0.13 -0.04 0.07 -0.04 1.64 1.50 1u7pC1 LEU 150 HB3 -0.05 0.11 0.19 -0.04 1.64 1.85 1u7pC1 LEU 150 HG 0.02 0.02 -0.31 -0.04 1.64 1.33 1u7pC1 LEU 150 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 1u7pC1 LEU 150 HD23 -0.05 0.00 0.01 -0.04 0.89 0.81 1u7pC1 THR 151 H 0.01 0.48 -0.02 -0.55 8.28 8.21 1u7pC1 THR 151 HA 0.04 0.07 0.36 -0.75 4.39 4.11 1u7pC1 THR 151 HB 0.02 0.05 0.15 -0.04 4.32 4.50 1u7pC1 THR 151 HG23 0.02 -0.00 -0.06 -0.04 1.22 1.14 1u7pC1 GLN 152 H 0.05 0.50 -0.23 -0.55 8.47 8.24 1u7pC1 GLN 152 HA 0.04 0.03 0.41 -0.75 4.36 4.09 1u7pC1 GLN 152 HB2 0.06 0.08 0.10 -0.04 2.15 2.36 1u7pC1 GLN 152 HB3 0.03 -0.03 0.00 -0.04 2.02 1.98 1u7pC1 GLN 152 HG2 0.02 -0.04 0.02 -0.04 2.40 2.35 1u7pC1 GLN 152 HG3 0.02 0.30 0.10 -0.04 2.39 2.77 1u7pC1 GLN 152 HE21 -0.00 -0.02 -0.06 -0.04 6.97 6.84 1u7pC1 GLN 152 HE22 0.00 -0.01 -0.05 -0.04 7.69 7.59 1u7pC1 GLY 153 H 0.18 0.48 -0.19 -0.55 8.43 8.35 1u7pC1 GLY 153 HA2 0.02 -0.00 0.44 -0.51 4.01 3.96 1u7pC1 GLY 153 HA3 0.24 0.05 0.31 -0.51 4.01 4.10 1u7pC1 LEU 154 H 0.14 0.64 -0.11 -0.55 8.37 8.49 1u7pC1 LEU 154 HA 0.13 0.06 0.48 -0.75 4.35 4.26 1u7pC1 LEU 154 HB2 0.08 0.09 0.12 -0.04 1.64 1.88 1u7pC1 LEU 154 HB3 0.08 0.03 0.03 -0.04 1.64 1.74 1u7pC1 LEU 154 HG 0.13 0.05 0.02 -0.04 1.64 1.80 1u7pC1 LEU 154 HD13 0.04 -0.02 -0.08 -0.04 0.93 0.83 1u7pC1 LEU 154 HD23 0.03 0.00 0.00 -0.04 0.89 0.89 1u7pC1 GLU 155 H 0.07 0.35 -0.30 -0.55 8.60 8.18 1u7pC1 GLU 155 HA 0.06 0.07 0.49 -0.75 4.29 4.15 1u7pC1 GLU 155 HB2 0.04 0.08 0.12 -0.04 2.09 2.29 1u7pC1 GLU 155 HB3 0.03 0.10 0.16 -0.04 1.99 2.25 1u7pC1 GLU 155 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 1u7pC1 GLU 155 HG3 0.02 -0.03 -0.13 -0.04 2.34 2.15 1u7pC1 THR 156 H 0.05 0.53 -0.09 -0.55 8.28 8.22 1u7pC1 THR 156 HA 0.00 -0.02 0.41 -0.75 4.39 4.03 1u7pC1 THR 156 HB 0.00 0.11 0.13 -0.04 4.32 4.52 1u7pC1 THR 156 HG23 -0.02 -0.01 -0.09 -0.04 1.22 1.05 1u7pC1 PHE 157 H 0.17 0.43 -0.31 -0.55 8.34 8.07 1u7pC1 PHE 157 HA -0.03 0.03 0.43 -0.75 4.62 4.29 1u7pC1 PHE 157 HB2 -0.04 -0.04 0.07 -0.04 3.15 3.10 1u7pC1 PHE 157 HB3 -0.00 0.11 0.13 -0.04 3.06 3.26 1u7pC1 PHE 157 HD2 -0.00 0.09 -0.18 -0.04 7.28 7.15 1u7pC1 PHE 157 HE2 0.02 0.07 -0.50 -0.04 7.38 6.92 1u7pC1 PHE 157 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.17 1u7pC1 ALA 158 H 0.15 0.48 -0.15 -0.55 8.40 8.32 1u7pC1 ALA 158 HA -0.02 0.12 0.40 -0.75 4.34 4.09 1u7pC1 ALA 158 HB3 0.06 0.02 0.12 -0.04 1.41 1.56 1u7pC1 LYS 159 H -0.02 0.61 -0.10 -0.55 8.42 8.35 1u7pC1 LYS 159 HA -0.05 -0.00 0.38 -0.75 4.32 3.90 1u7pC1 LYS 159 HB2 -0.03 0.13 0.12 -0.04 1.87 2.04 1u7pC1 LYS 159 HB3 -0.03 -0.17 0.02 -0.04 1.79 1.56 1u7pC1 LYS 159 HG2 -0.02 -0.05 0.03 -0.04 1.46 1.38 1u7pC1 LYS 159 HG3 -0.01 0.15 0.09 -0.04 1.46 1.65 1u7pC1 LYS 159 HD2 -0.01 0.02 -0.07 -0.04 1.69 1.59 1u7pC1 LYS 159 HD3 -0.01 -0.07 -0.01 -0.04 1.68 1.54 1u7pC1 LYS 159 HE2 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1u7pC1 LYS 159 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 1u7pC1 ALA 160 H -0.14 0.46 -0.33 -0.55 8.40 7.85 1u7pC1 ALA 160 HA -0.10 0.19 0.40 -0.75 4.34 4.07 1u7pC1 ALA 160 HB3 -0.19 0.04 0.12 -0.04 1.41 1.34 1u7pC1 GLN 161 H -0.30 0.51 -0.27 -0.55 8.47 7.87 1u7pC1 GLN 161 HA -0.17 0.07 0.60 -0.75 4.36 4.10 1u7pC1 GLN 161 HB2 -0.28 0.14 0.14 -0.04 2.15 2.11 1u7pC1 GLN 161 HB3 -0.14 -0.10 0.16 -0.04 2.02 1.89 1u7pC1 GLN 161 HG2 -0.91 0.09 -0.02 -0.04 2.40 1.52 1u7pC1 GLN 161 HG3 -0.50 -0.04 -0.06 -0.04 2.39 1.74 1u7pC1 GLN 161 HE21 -0.07 -0.10 -0.03 -0.04 6.97 6.73 1u7pC1 GLN 161 HE22 -0.28 0.03 -0.05 -0.04 7.69 7.36 1u7pC1 ALA 162 H -0.10 0.37 -0.55 -0.55 8.40 7.57 1u7pC1 ALA 162 HA -0.04 0.16 0.87 -0.75 4.34 4.57 1u7pC1 ALA 162 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.41 1u7pC1 GLY 163 H -0.07 0.33 -0.17 -0.55 8.43 7.98 1u7pC1 GLY 163 HA2 -0.04 0.02 0.31 -0.51 4.01 3.79 1u7pC1 GLY 163 HA3 -0.03 0.09 0.74 -0.51 4.01 4.30 1u7pC1 LEU 164 H -0.05 0.33 -0.16 -0.55 8.37 7.95 1u7pC1 LEU 164 HA -0.03 0.16 0.51 -0.75 4.35 4.23 1u7pC1 LEU 164 HB2 -0.04 0.07 0.05 -0.04 1.64 1.68 1u7pC1 LEU 164 HB3 -0.03 -0.05 0.01 -0.04 1.64 1.54 1u7pC1 LEU 164 HG -0.02 -0.01 -0.07 -0.04 1.64 1.50 1u7pC1 LEU 164 HD13 -0.02 -0.01 -0.21 -0.04 0.93 0.65 1u7pC1 LEU 164 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.80