============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 12 1.040 5.915 15.352 1.089 -99.200 -91.000 TRP6 12 1.020 6.540 16.408 3.104 -99.200 -91.000 PHE 18 1.000 -4.580 3.443 -7.472 -99.200 -91.000 HIS 35 0.900 25.260 6.983 -8.753 -99.200 -91.000 TRP 47 1.040 15.851 4.538 -3.718 -99.200 -91.000 TRP6 47 1.020 16.312 6.398 -2.342 -99.200 -91.000 TYR 60 0.840 12.477 1.439 -2.057 -99.200 -91.000 TYR 64 0.840 23.797 8.476 7.051 -99.200 -91.000 HIS 70 0.900 28.007 -0.069 13.003 -99.200 -91.000 TYR 78 0.840 5.603 4.357 -3.090 -99.200 -91.000 TYR 82 0.840 18.012 12.940 -5.549 -99.200 -91.000 TYR 83 0.840 17.534 12.064 2.829 -99.200 -91.000 HIS 93 0.900 34.916 3.742 1.895 -99.200 -91.000 TYR 94 0.840 30.930 9.432 5.646 -99.200 -91.000 PHE 101 1.000 10.466 0.244 5.060 -99.200 -91.000 TYR 111 0.840 27.425 -4.514 2.366 -99.200 -91.000 HIS 119 0.900 35.511 21.985 2.401 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5iA20 GLY 1 HA2 -0.00 -0.05 0.19 -0.51 4.01 3.63 1x5iA20 GLY 1 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 1x5iA20 SER 2 H -0.01 0.15 0.03 -0.55 8.46 8.09 1x5iA20 SER 2 HA -0.01 0.06 0.54 -0.75 4.49 4.34 1x5iA20 SER 2 HB2 -0.00 -0.05 -0.11 -0.04 3.95 3.75 1x5iA20 SER 2 HB3 -0.00 -0.03 -0.05 -0.04 3.93 3.81 1x5iA20 SER 3 H -0.01 0.23 0.04 -0.55 8.46 8.18 1x5iA20 SER 3 HA -0.01 0.06 0.54 -0.75 4.49 4.32 1x5iA20 SER 3 HB2 -0.01 0.00 0.06 -0.04 3.95 3.96 1x5iA20 SER 3 HB3 -0.01 0.12 -0.19 -0.04 3.93 3.82 1x5iA20 GLY 4 H -0.01 0.27 0.18 -0.55 8.43 8.33 1x5iA20 GLY 4 HA2 -0.02 0.04 0.34 -0.51 4.01 3.87 1x5iA20 GLY 4 HA3 -0.01 0.13 0.49 -0.51 4.01 4.11 1x5iA20 SER 5 H -0.02 0.18 0.18 -0.55 8.46 8.25 1x5iA20 SER 5 HA -0.01 0.17 0.98 -0.75 4.49 4.87 1x5iA20 SER 5 HB2 -0.02 0.03 0.05 -0.04 3.95 3.97 1x5iA20 SER 5 HB3 -0.02 0.04 0.14 -0.04 3.93 4.05 1x5iA20 SER 6 H -0.00 0.10 0.17 -0.55 8.46 8.18 1x5iA20 SER 6 HA 0.00 0.17 0.72 -0.75 4.49 4.63 1x5iA20 SER 6 HB2 0.02 -0.08 0.15 -0.04 3.95 3.99 1x5iA20 SER 6 HB3 0.01 0.02 0.05 -0.04 3.93 3.96 1x5iA20 GLY 7 H 0.01 0.06 0.06 -0.55 8.43 8.02 1x5iA20 GLY 7 HA2 0.03 0.04 0.38 -0.51 4.01 3.95 1x5iA20 GLY 7 HA3 0.02 0.21 0.89 -0.51 4.01 4.61 1x5iA20 PRO 8 HA -0.04 0.03 0.49 -0.51 4.44 4.40 1x5iA20 PRO 8 HB2 -0.11 0.14 0.05 -0.04 2.28 2.32 1x5iA20 PRO 8 HB3 -0.02 -0.01 0.15 -0.04 2.02 2.10 1x5iA20 PRO 8 HG2 0.05 0.06 0.10 -0.04 2.03 2.20 1x5iA20 PRO 8 HG3 0.06 0.03 0.11 -0.04 2.03 2.18 1x5iA20 PRO 8 HD2 0.06 0.14 0.24 -0.04 3.68 4.07 1x5iA20 PRO 8 HD3 0.03 0.02 0.22 -0.04 3.65 3.89 1x5iA20 ALA 9 H -0.10 0.06 0.16 -0.55 8.40 7.98 1x5iA20 ALA 9 HA -0.08 0.13 0.45 -0.75 4.34 4.09 1x5iA20 ALA 9 HB3 -0.10 0.02 0.06 -0.04 1.41 1.35 1x5iA20 THR 10 H -0.15 0.13 0.14 -0.55 8.28 7.85 1x5iA20 THR 10 HA -0.65 0.08 0.52 -0.75 4.39 3.59 1x5iA20 THR 10 HB -0.11 -0.03 0.21 -0.04 4.32 4.35 1x5iA20 THR 10 HG23 -0.09 -0.01 0.21 -0.04 1.22 1.29 1x5iA20 ASP 11 H -1.39 0.32 0.24 -0.55 8.40 7.01 1x5iA20 ASP 11 HA -0.29 0.16 0.70 -0.75 4.63 4.43 1x5iA20 ASP 11 HB2 -0.39 0.03 0.04 -0.04 2.71 2.35 1x5iA20 ASP 11 HB3 -0.50 -0.01 0.18 -0.04 2.70 2.33 1x5iA20 TRP 12 H -0.41 0.30 -0.54 -0.55 7.97 6.77 1x5iA20 TRP 12 HA -0.00 0.10 0.44 -0.75 4.62 4.40 1x5iA20 TRP 12 HB2 -0.01 -0.02 0.03 -0.04 3.23 3.19 1x5iA20 TRP 12 HB3 -0.00 0.17 0.07 -0.04 3.23 3.43 1x5iA20 TRP 12 HD1 -0.02 0.01 -0.24 -0.04 7.22 6.93 1x5iA20 TRP 12 HE1 -0.00 -0.01 -0.03 -0.04 10.20 10.12 1x5iA20 TRP 12 HE3 -0.00 0.13 -0.09 -0.04 7.59 7.59 1x5iA20 TRP 12 HZ2 0.02 0.02 -0.01 -0.04 7.44 7.43 1x5iA20 TRP 12 HZ3 0.00 0.01 -0.00 -0.04 7.13 7.10 1x5iA20 TRP 12 HH2 0.01 0.02 0.00 -0.04 7.19 7.18 1x5iA20 LEU 13 H 0.22 0.31 0.19 -0.55 8.37 8.54 1x5iA20 LEU 13 HA 0.16 0.03 0.42 -0.75 4.35 4.21 1x5iA20 LEU 13 HB2 0.07 -0.01 0.13 -0.04 1.64 1.79 1x5iA20 LEU 13 HB3 0.08 0.22 -0.12 -0.04 1.64 1.78 1x5iA20 LEU 13 HG 0.07 0.02 -0.37 -0.04 1.64 1.32 1x5iA20 LEU 13 HD13 0.05 0.03 -0.15 -0.04 0.93 0.81 1x5iA20 LEU 13 HD23 0.05 -0.01 -0.22 -0.04 0.89 0.68 1x5iA20 SER 14 H 0.06 0.08 0.16 -0.55 8.46 8.22 1x5iA20 SER 14 HA 0.04 0.23 0.95 -0.75 4.49 4.96 1x5iA20 SER 14 HB2 0.02 0.03 0.02 -0.04 3.95 3.97 1x5iA20 SER 14 HB3 0.02 0.03 -0.06 -0.04 3.93 3.87 1x5iA20 ALA 15 H 0.04 0.01 0.20 -0.55 8.40 8.11 1x5iA20 ALA 15 HA 0.04 0.20 0.85 -0.75 4.34 4.68 1x5iA20 ALA 15 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 1x5iA20 GLU 16 H 0.06 0.19 0.13 -0.55 8.60 8.43 1x5iA20 GLU 16 HA 0.10 0.17 0.94 -0.75 4.29 4.75 1x5iA20 GLU 16 HB2 0.07 0.03 -0.04 -0.04 2.09 2.10 1x5iA20 GLU 16 HB3 0.07 -0.01 0.17 -0.04 1.99 2.19 1x5iA20 GLU 16 HG2 0.09 -0.01 -0.03 -0.04 2.34 2.35 1x5iA20 GLU 16 HG3 0.17 0.02 -0.25 -0.04 2.34 2.23 1x5iA20 THR 17 H 0.18 0.32 0.17 -0.55 8.28 8.40 1x5iA20 THR 17 HA 0.13 0.10 0.53 -0.75 4.39 4.39 1x5iA20 THR 17 HB 0.06 0.11 -0.17 -0.04 4.32 4.27 1x5iA20 THR 17 HG23 0.10 -0.01 -0.18 -0.04 1.22 1.10 1x5iA20 PHE 18 H -0.18 0.29 0.19 -0.55 8.34 8.09 1x5iA20 PHE 18 HA 0.04 0.06 0.53 -0.75 4.62 4.49 1x5iA20 PHE 18 HB2 0.01 0.01 0.12 -0.04 3.15 3.25 1x5iA20 PHE 18 HB3 0.04 0.12 -0.07 -0.04 3.06 3.11 1x5iA20 PHE 18 HD2 0.02 0.06 -0.21 -0.04 7.28 7.10 1x5iA20 PHE 18 HE2 0.01 -0.01 -0.05 -0.04 7.38 7.28 1x5iA20 PHE 18 HZ 0.01 -0.02 -0.03 -0.04 7.32 7.24 1x5iA20 GLU 19 H 0.11 0.09 0.12 -0.55 8.60 8.38 1x5iA20 GLU 19 HA -0.08 0.17 0.61 -0.75 4.29 4.24 1x5iA20 GLU 19 HB2 0.01 -0.03 0.04 -0.04 2.09 2.08 1x5iA20 GLU 19 HB3 -0.00 -0.03 0.05 -0.04 1.99 1.96 1x5iA20 GLU 19 HG2 -0.01 -0.06 -0.05 -0.04 2.34 2.18 1x5iA20 GLU 19 HG3 -0.01 0.07 -0.03 -0.04 2.34 2.33 1x5iA20 SER 20 H -0.01 0.27 0.08 -0.55 8.46 8.25 1x5iA20 SER 20 HA 0.07 0.04 0.62 -0.75 4.49 4.46 1x5iA20 SER 20 HB2 -0.02 0.12 -0.25 -0.04 3.95 3.76 1x5iA20 SER 20 HB3 -0.02 0.01 0.02 -0.04 3.93 3.90 1x5iA20 ASP 21 H 0.03 0.12 0.12 -0.55 8.40 8.12 1x5iA20 ASP 21 HA 0.01 0.03 0.36 -0.75 4.63 4.28 1x5iA20 ASP 21 HB2 0.00 0.24 0.39 -0.04 2.71 3.30 1x5iA20 ASP 21 HB3 0.00 -0.02 0.18 -0.04 2.70 2.83 1x5iA20 LEU 22 H 0.01 -0.01 0.01 -0.55 8.37 7.83 1x5iA20 LEU 22 HA -0.00 0.26 0.82 -0.75 4.35 4.67 1x5iA20 LEU 22 HB2 -0.01 -0.07 -0.13 -0.04 1.64 1.39 1x5iA20 LEU 22 HB3 -0.01 0.18 -0.10 -0.04 1.64 1.67 1x5iA20 LEU 22 HG -0.01 0.03 -0.19 -0.04 1.64 1.43 1x5iA20 LEU 22 HD13 -0.01 0.07 -0.29 -0.04 0.93 0.66 1x5iA20 LEU 22 HD23 0.02 -0.07 -0.33 -0.04 0.89 0.47 1x5iA20 ASP 23 H -0.01 0.79 0.33 -0.55 8.40 8.96 1x5iA20 ASP 23 HA -0.00 0.09 0.78 -0.75 4.63 4.75 1x5iA20 ASP 23 HB2 -0.00 0.14 0.15 -0.04 2.71 2.95 1x5iA20 ASP 23 HB3 -0.00 -0.14 0.05 -0.04 2.70 2.56 1x5iA20 GLU 24 H -0.00 0.22 0.17 -0.55 8.60 8.44 1x5iA20 GLU 24 HA -0.01 0.24 0.93 -0.75 4.29 4.69 1x5iA20 GLU 24 HB2 -0.01 0.01 -0.08 -0.04 2.09 1.97 1x5iA20 GLU 24 HB3 -0.01 0.04 0.11 -0.04 1.99 2.09 1x5iA20 GLU 24 HG2 -0.01 -0.02 0.15 -0.04 2.34 2.42 1x5iA20 GLU 24 HG3 -0.02 0.03 0.10 -0.04 2.34 2.41 1x5iA20 THR 25 H -0.00 0.03 -0.05 -0.55 8.28 7.71 1x5iA20 THR 25 HA 0.00 0.23 0.82 -0.75 4.39 4.68 1x5iA20 THR 25 HB 0.00 0.05 0.07 -0.04 4.32 4.40 1x5iA20 THR 25 HG23 0.00 -0.00 -0.02 -0.04 1.22 1.16 1x5iA20 ARG 26 H -0.00 -0.01 -0.04 -0.55 8.46 7.85 1x5iA20 ARG 26 HA 0.01 0.22 0.88 -0.75 4.34 4.70 1x5iA20 ARG 26 HB2 0.01 0.09 0.00 -0.04 1.90 1.96 1x5iA20 ARG 26 HB3 0.00 -0.01 -0.09 -0.04 1.80 1.67 1x5iA20 ARG 26 HG2 0.00 -0.14 -0.02 -0.04 1.67 1.48 1x5iA20 ARG 26 HG3 0.00 0.05 -0.19 -0.04 1.67 1.50 1x5iA20 ARG 26 HD2 0.01 0.07 -0.08 -0.04 3.22 3.18 1x5iA20 ARG 26 HD3 0.01 0.00 -0.05 -0.04 3.22 3.14 1x5iA20 VAL 27 H 0.01 0.13 0.00 -0.55 8.24 7.84 1x5iA20 VAL 27 HA 0.01 0.10 0.41 -0.75 4.13 3.89 1x5iA20 VAL 27 HB 0.03 0.18 -0.54 -0.04 2.12 1.75 1x5iA20 VAL 27 HG13 0.02 -0.07 -0.30 -0.04 0.97 0.58 1x5iA20 VAL 27 HG23 0.02 0.04 -0.36 -0.04 0.95 0.61 1x5iA20 PRO 28 HA 0.01 -0.02 0.39 -0.51 4.44 4.30 1x5iA20 PRO 28 HB2 0.02 0.08 0.04 -0.04 2.28 2.38 1x5iA20 PRO 28 HB3 -0.02 0.00 -0.04 -0.04 2.02 1.92 1x5iA20 PRO 28 HG2 -0.02 0.24 -0.22 -0.04 2.03 1.99 1x5iA20 PRO 28 HG3 -0.11 -0.04 -0.17 -0.04 2.03 1.67 1x5iA20 PRO 28 HD2 0.01 0.26 0.17 -0.04 3.68 4.07 1x5iA20 PRO 28 HD3 -0.03 0.15 0.12 -0.04 3.65 3.85 1x5iA20 GLU 29 H 0.03 0.11 0.21 -0.55 8.60 8.40 1x5iA20 GLU 29 HA 0.04 -0.06 0.36 -0.75 4.29 3.87 1x5iA20 GLU 29 HB2 0.03 0.04 0.06 -0.04 2.09 2.19 1x5iA20 GLU 29 HB3 0.03 -0.08 0.20 -0.04 1.99 2.11 1x5iA20 GLU 29 HG2 0.02 0.13 0.14 -0.04 2.34 2.59 1x5iA20 GLU 29 HG3 0.02 -0.02 0.07 -0.04 2.34 2.37 1x5iA20 VAL 30 H 0.05 -0.03 0.23 -0.55 8.24 7.93 1x5iA20 VAL 30 HA 0.07 0.18 0.49 -0.75 4.13 4.11 1x5iA20 VAL 30 HB 0.06 0.08 0.19 -0.04 2.12 2.41 1x5iA20 VAL 30 HG13 0.04 -0.06 0.08 -0.04 0.97 1.00 1x5iA20 VAL 30 HG23 0.07 0.03 -0.08 -0.04 0.95 0.92 1x5iA20 PRO 31 HA 0.10 0.00 0.42 -0.51 4.44 4.45 1x5iA20 PRO 31 HB2 0.11 0.14 0.08 -0.04 2.28 2.57 1x5iA20 PRO 31 HB3 0.16 -0.00 0.12 -0.04 2.02 2.25 1x5iA20 PRO 31 HG2 0.08 0.02 -0.08 -0.04 2.03 2.01 1x5iA20 PRO 31 HG3 0.07 -0.04 -0.04 -0.04 2.03 1.98 1x5iA20 PRO 31 HD2 0.08 0.15 0.21 -0.04 3.68 4.07 1x5iA20 PRO 31 HD3 0.10 0.01 0.19 -0.04 3.65 3.90 1x5iA20 SER 32 H 0.09 0.18 -0.06 -0.55 8.46 8.13 1x5iA20 SER 32 HA 0.06 -0.01 0.38 -0.75 4.49 4.17 1x5iA20 SER 32 HB2 0.06 -0.06 0.17 -0.04 3.95 4.08 1x5iA20 SER 32 HB3 0.07 0.04 0.07 -0.04 3.93 4.07 1x5iA20 SER 33 H 0.09 0.21 -0.07 -0.55 8.46 8.15 1x5iA20 SER 33 HA 0.08 0.17 0.37 -0.75 4.49 4.35 1x5iA20 SER 33 HB2 0.07 -0.07 -0.19 -0.04 3.95 3.72 1x5iA20 SER 33 HB3 0.08 -0.11 0.08 -0.04 3.93 3.95 1x5iA20 LEU 34 H 0.11 0.22 0.06 -0.55 8.37 8.21 1x5iA20 LEU 34 HA 0.20 0.09 0.76 -0.75 4.35 4.65 1x5iA20 LEU 34 HB2 0.13 0.07 -0.04 -0.04 1.64 1.75 1x5iA20 LEU 34 HB3 0.11 -0.05 -0.08 -0.04 1.64 1.57 1x5iA20 LEU 34 HG 0.11 -0.01 -0.54 -0.04 1.64 1.16 1x5iA20 LEU 34 HD13 0.21 0.07 -0.25 -0.04 0.93 0.91 1x5iA20 LEU 34 HD23 0.06 -0.01 -0.27 -0.04 0.89 0.62 1x5iA20 HIS 35 H 0.21 0.56 0.28 -0.55 8.41 8.92 1x5iA20 HIS 35 HA 0.06 0.14 0.97 -0.75 4.63 5.05 1x5iA20 HIS 35 HB2 0.03 -0.02 -0.01 -0.04 3.26 3.22 1x5iA20 HIS 35 HB3 0.02 0.02 0.06 -0.04 3.20 3.26 1x5iA20 HIS 35 HD2 0.02 0.01 0.08 -0.04 6.97 7.04 1x5iA20 HIS 35 HE1 -0.04 -0.04 -0.12 -0.04 7.75 7.51 1x5iA20 VAL 36 H -0.36 0.23 0.21 -0.55 8.24 7.77 1x5iA20 VAL 36 HA -0.19 0.18 1.00 -0.75 4.13 4.37 1x5iA20 VAL 36 HB -0.04 -0.04 -0.20 -0.04 2.12 1.80 1x5iA20 VAL 36 HG13 0.04 0.05 -0.38 -0.04 0.97 0.64 1x5iA20 VAL 36 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.84 1x5iA20 ARG 37 H -0.16 0.68 0.13 -0.55 8.46 8.56 1x5iA20 ARG 37 HA -0.09 0.25 0.99 -0.75 4.34 4.74 1x5iA20 ARG 37 HB2 -0.04 0.02 0.03 -0.04 1.90 1.87 1x5iA20 ARG 37 HB3 -0.04 -0.15 0.17 -0.04 1.80 1.73 1x5iA20 ARG 37 HG2 0.04 0.06 0.06 -0.04 1.67 1.80 1x5iA20 ARG 37 HG3 0.05 -0.03 -0.01 -0.04 1.67 1.64 1x5iA20 ARG 37 HD2 -0.01 -0.13 -0.17 -0.04 3.22 2.87 1x5iA20 ARG 37 HD3 -0.00 0.23 -0.31 -0.04 3.22 3.10 1x5iA20 PRO 38 HA -0.02 0.06 0.42 -0.51 4.44 4.39 1x5iA20 PRO 38 HB2 0.03 0.14 -0.68 -0.04 2.28 1.73 1x5iA20 PRO 38 HB3 0.04 -0.07 -0.39 -0.04 2.02 1.55 1x5iA20 PRO 38 HG2 0.02 0.08 0.11 -0.04 2.03 2.19 1x5iA20 PRO 38 HG3 0.04 -0.21 0.11 -0.04 2.03 1.93 1x5iA20 PRO 38 HD2 -0.00 0.11 0.30 -0.04 3.68 4.04 1x5iA20 PRO 38 HD3 -0.01 0.28 0.14 -0.04 3.65 4.01 1x5iA20 LEU 39 H -0.04 0.63 0.41 -0.55 8.37 8.82 1x5iA20 LEU 39 HA -0.01 0.17 0.94 -0.75 4.35 4.70 1x5iA20 LEU 39 HB2 -0.04 0.01 -0.46 -0.04 1.64 1.11 1x5iA20 LEU 39 HB3 -0.04 -0.13 -0.09 -0.04 1.64 1.34 1x5iA20 LEU 39 HG -0.02 0.08 -0.06 -0.04 1.64 1.59 1x5iA20 LEU 39 HD13 -0.03 0.00 -0.29 -0.04 0.93 0.57 1x5iA20 LEU 39 HD23 -0.03 -0.01 -0.09 -0.04 0.89 0.72 1x5iA20 VAL 40 H -0.02 0.16 0.13 -0.55 8.24 7.95 1x5iA20 VAL 40 HA -0.00 0.15 0.31 -0.75 4.13 3.83 1x5iA20 VAL 40 HB -0.09 -0.17 0.14 -0.04 2.12 1.96 1x5iA20 VAL 40 HG13 -0.18 0.03 -0.10 -0.04 0.97 0.69 1x5iA20 VAL 40 HG23 0.00 0.01 0.04 -0.04 0.95 0.97 1x5iA20 THR 41 H -0.09 0.02 -0.10 -0.55 8.28 7.57 1x5iA20 THR 41 HA -0.09 0.43 0.89 -0.75 4.39 4.87 1x5iA20 THR 41 HB -0.08 -0.08 0.27 -0.04 4.32 4.39 1x5iA20 THR 41 HG23 -0.22 0.03 -0.03 -0.04 1.22 0.96 1x5iA20 SER 42 H -0.07 0.31 -0.49 -0.55 8.46 7.66 1x5iA20 SER 42 HA -0.09 0.40 0.73 -0.75 4.49 4.77 1x5iA20 SER 42 HB2 -0.05 -0.07 -0.17 -0.04 3.95 3.62 1x5iA20 SER 42 HB3 -0.05 -0.04 -0.14 -0.04 3.93 3.65 1x5iA20 ILE 43 H -0.06 0.20 -0.00 -0.55 8.25 7.83 1x5iA20 ILE 43 HA -0.05 0.17 0.71 -0.75 4.18 4.26 1x5iA20 ILE 43 HB -0.12 -0.02 0.02 -0.04 1.89 1.73 1x5iA20 ILE 43 HG12 -0.09 -0.12 0.13 -0.04 1.49 1.38 1x5iA20 ILE 43 HG13 -0.18 0.02 -0.78 -0.04 1.21 0.23 1x5iA20 ILE 43 HG23 -0.04 -0.02 -0.40 -0.04 0.93 0.43 1x5iA20 ILE 43 HD13 -0.25 -0.01 -0.16 -0.04 0.88 0.42 1x5iA20 VAL 44 H -0.02 0.58 0.18 -0.55 8.24 8.42 1x5iA20 VAL 44 HA 0.13 0.15 0.68 -0.75 4.13 4.32 1x5iA20 VAL 44 HB -0.05 -0.01 0.21 -0.04 2.12 2.23 1x5iA20 VAL 44 HG13 -0.17 0.01 -0.23 -0.04 0.97 0.55 1x5iA20 VAL 44 HG23 -0.00 -0.00 -0.08 -0.04 0.95 0.82 1x5iA20 VAL 45 H 0.20 0.75 0.37 -0.55 8.24 9.02 1x5iA20 VAL 45 HA 0.09 0.10 0.83 -0.75 4.13 4.39 1x5iA20 VAL 45 HB 0.34 -0.03 0.22 -0.04 2.12 2.62 1x5iA20 VAL 45 HG13 0.29 0.01 -0.24 -0.04 0.97 0.99 1x5iA20 VAL 45 HG23 0.07 -0.01 -0.14 -0.04 0.95 0.82 1x5iA20 SER 46 H 0.08 0.48 0.34 -0.55 8.46 8.80 1x5iA20 SER 46 HA -0.08 0.13 0.96 -0.75 4.49 4.75 1x5iA20 SER 46 HB2 -0.11 0.05 0.02 -0.04 3.95 3.87 1x5iA20 SER 46 HB3 -0.05 -0.08 -0.05 -0.04 3.93 3.71 1x5iA20 TRP 47 H -0.54 0.60 0.37 -0.55 7.97 7.85 1x5iA20 TRP 47 HA 0.01 0.01 0.86 -0.75 4.62 4.75 1x5iA20 TRP 47 HB2 -0.10 0.01 0.18 -0.04 3.23 3.28 1x5iA20 TRP 47 HB3 -0.03 -0.04 -0.16 -0.04 3.23 2.96 1x5iA20 TRP 47 HD1 -0.46 -0.06 -0.34 -0.04 7.22 6.33 1x5iA20 TRP 47 HE1 -0.38 0.14 -0.08 -0.04 10.20 9.84 1x5iA20 TRP 47 HE3 0.05 -0.07 -0.33 -0.04 7.59 7.20 1x5iA20 TRP 47 HZ2 0.07 0.13 -0.20 -0.04 7.44 7.39 1x5iA20 TRP 47 HZ3 0.13 -0.09 -0.01 -0.04 7.13 7.11 1x5iA20 TRP 47 HH2 0.12 -0.09 -0.39 -0.04 7.19 6.79 1x5iA20 THR 48 H 0.26 0.35 0.24 -0.55 8.28 8.58 1x5iA20 THR 48 HA 0.02 0.21 0.81 -0.75 4.39 4.68 1x5iA20 THR 48 HB 0.05 0.07 0.07 -0.04 4.32 4.47 1x5iA20 THR 48 HG23 0.00 -0.02 -0.28 -0.04 1.22 0.88 1x5iA20 PRO 49 HA 0.26 0.11 0.43 -0.51 4.44 4.73 1x5iA20 PRO 49 HB2 0.14 0.11 -0.07 -0.04 2.28 2.42 1x5iA20 PRO 49 HB3 0.26 0.04 0.05 -0.04 2.02 2.32 1x5iA20 PRO 49 HG2 0.09 -0.00 -0.04 -0.04 2.03 2.04 1x5iA20 PRO 49 HG3 0.12 0.04 0.02 -0.04 2.03 2.16 1x5iA20 PRO 49 HD2 0.06 0.05 0.21 -0.04 3.68 3.96 1x5iA20 PRO 49 HD3 0.09 0.22 0.15 -0.04 3.65 4.06 1x5iA20 PRO 50 HA 0.09 -0.08 0.54 -0.51 4.44 4.47 1x5iA20 PRO 50 HB2 0.06 -0.07 0.03 -0.04 2.28 2.26 1x5iA20 PRO 50 HB3 0.09 0.17 0.07 -0.04 2.02 2.31 1x5iA20 PRO 50 HG2 0.07 0.11 0.12 -0.04 2.03 2.29 1x5iA20 PRO 50 HG3 0.09 0.06 0.07 -0.04 2.03 2.20 1x5iA20 PRO 50 HD2 0.20 0.10 0.18 -0.04 3.68 4.12 1x5iA20 PRO 50 HD3 0.28 0.16 0.19 -0.04 3.65 4.24 1x5iA20 GLU 51 H 0.05 0.16 0.20 -0.55 8.60 8.46 1x5iA20 GLU 51 HA 0.04 0.08 0.30 -0.75 4.29 3.95 1x5iA20 GLU 51 HB2 0.03 -0.01 0.01 -0.04 2.09 2.08 1x5iA20 GLU 51 HB3 0.03 0.04 0.14 -0.04 1.99 2.16 1x5iA20 GLU 51 HG2 0.04 0.04 0.12 -0.04 2.34 2.50 1x5iA20 GLU 51 HG3 0.03 -0.09 0.01 -0.04 2.34 2.25 1x5iA20 ASN 52 H 0.04 0.01 -0.52 -0.55 8.53 7.51 1x5iA20 ASN 52 HA 0.02 0.05 0.48 -0.75 4.76 4.55 1x5iA20 ASN 52 HB2 0.02 0.04 0.07 -0.04 2.88 2.97 1x5iA20 ASN 52 HB3 0.03 0.03 0.15 -0.04 2.79 2.96 1x5iA20 ASN 52 HD21 0.01 0.04 -0.00 -0.04 7.03 7.04 1x5iA20 ASN 52 HD22 0.01 0.01 -0.03 -0.04 7.74 7.69 1x5iA20 GLN 53 H 0.02 0.26 0.27 -0.55 8.47 8.47 1x5iA20 GLN 53 HA 0.02 0.19 0.54 -0.75 4.36 4.35 1x5iA20 GLN 53 HB2 0.01 -0.00 0.19 -0.04 2.15 2.30 1x5iA20 GLN 53 HB3 0.01 -0.04 0.24 -0.04 2.02 2.18 1x5iA20 GLN 53 HG2 0.03 0.15 -0.04 -0.04 2.40 2.50 1x5iA20 GLN 53 HG3 0.02 -0.05 0.04 -0.04 2.39 2.36 1x5iA20 GLN 53 HE21 0.03 -0.02 -0.03 -0.04 6.97 6.91 1x5iA20 GLN 53 HE22 0.02 -0.04 0.00 -0.04 7.69 7.63 1x5iA20 ASN 54 H 0.01 0.17 -0.85 -0.55 8.53 7.31 1x5iA20 ASN 54 HA -0.00 0.23 0.90 -0.75 4.76 5.13 1x5iA20 ASN 54 HB2 0.00 0.00 -0.05 -0.04 2.88 2.79 1x5iA20 ASN 54 HB3 0.00 0.00 0.09 -0.04 2.79 2.84 1x5iA20 ASN 54 HD21 -0.00 0.13 -0.12 -0.04 7.03 7.01 1x5iA20 ASN 54 HD22 0.00 -0.00 -0.14 -0.04 7.74 7.56 1x5iA20 ILE 55 H 0.00 0.15 0.07 -0.55 8.25 7.93 1x5iA20 ILE 55 HA -0.01 0.16 0.74 -0.75 4.18 4.31 1x5iA20 ILE 55 HB -0.00 0.05 0.10 -0.04 1.89 2.00 1x5iA20 ILE 55 HG12 0.00 0.02 -0.07 -0.04 1.49 1.40 1x5iA20 ILE 55 HG13 0.01 -0.15 0.00 -0.04 1.21 1.02 1x5iA20 ILE 55 HG23 -0.01 0.02 -0.20 -0.04 0.93 0.70 1x5iA20 ILE 55 HD13 0.02 -0.01 0.00 -0.04 0.88 0.85 1x5iA20 VAL 56 H -0.03 0.64 0.29 -0.55 8.24 8.59 1x5iA20 VAL 56 HA -0.07 0.02 0.42 -0.75 4.13 3.74 1x5iA20 VAL 56 HB -0.04 -0.03 0.19 -0.04 2.12 2.21 1x5iA20 VAL 56 HG13 -0.07 -0.01 -0.14 -0.04 0.97 0.70 1x5iA20 VAL 56 HG23 -0.03 -0.00 -0.28 -0.04 0.95 0.61 1x5iA20 VAL 57 H -0.15 0.22 0.21 -0.55 8.24 7.97 1x5iA20 VAL 57 HA -0.21 0.12 0.83 -0.75 4.13 4.12 1x5iA20 VAL 57 HB -0.18 -0.02 0.15 -0.04 2.12 2.03 1x5iA20 VAL 57 HG13 -0.52 0.00 -0.14 -0.04 0.97 0.27 1x5iA20 VAL 57 HG23 -0.05 0.05 -0.09 -0.04 0.95 0.81 1x5iA20 ARG 58 H -0.28 0.22 0.28 -0.55 8.46 8.12 1x5iA20 ARG 58 HA -0.16 0.07 0.67 -0.75 4.34 4.17 1x5iA20 ARG 58 HB2 -0.21 0.15 0.20 -0.04 1.90 1.99 1x5iA20 ARG 58 HB3 -0.05 0.00 0.06 -0.04 1.80 1.78 1x5iA20 ARG 58 HG2 -0.09 -0.02 0.15 -0.04 1.67 1.66 1x5iA20 ARG 58 HG3 -0.01 -0.01 0.08 -0.04 1.67 1.69 1x5iA20 ARG 58 HD2 -0.08 0.06 -0.04 -0.04 3.22 3.11 1x5iA20 ARG 58 HD3 -0.05 -0.02 -0.04 -0.04 3.22 3.07 1x5iA20 GLY 59 H -0.83 0.59 0.35 -0.55 8.43 7.99 1x5iA20 GLY 59 HA2 -0.32 -0.00 0.41 -0.51 4.01 3.58 1x5iA20 GLY 59 HA3 -0.52 0.09 0.36 -0.51 4.01 3.43 1x5iA20 TYR 60 H -0.06 0.39 0.18 -0.55 8.29 8.25 1x5iA20 TYR 60 HA -0.13 0.17 1.09 -0.75 4.56 4.95 1x5iA20 TYR 60 HB2 -0.50 0.05 -0.07 -0.04 3.06 2.50 1x5iA20 TYR 60 HB3 -0.35 -0.06 -0.04 -0.04 2.98 2.49 1x5iA20 TYR 60 HD2 -0.02 0.03 -0.14 -0.04 7.15 6.98 1x5iA20 TYR 60 HE2 0.19 0.03 -0.04 -0.04 6.85 7.00 1x5iA20 ALA 61 H 0.11 0.37 0.26 -0.55 8.40 8.59 1x5iA20 ALA 61 HA 0.05 0.22 0.99 -0.75 4.34 4.85 1x5iA20 ALA 61 HB3 0.05 -0.00 -0.05 -0.04 1.41 1.36 1x5iA20 ILE 62 H -0.08 0.48 0.26 -0.55 8.25 8.36 1x5iA20 ILE 62 HA -0.09 0.36 1.07 -0.75 4.18 4.77 1x5iA20 ILE 62 HB -0.10 -0.05 0.16 -0.04 1.89 1.85 1x5iA20 ILE 62 HG12 -0.30 0.02 -0.10 -0.04 1.49 1.06 1x5iA20 ILE 62 HG13 -0.40 -0.08 -0.21 -0.04 1.21 0.48 1x5iA20 ILE 62 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.80 1x5iA20 ILE 62 HD13 -0.21 0.01 -0.09 -0.04 0.88 0.55 1x5iA20 GLY 63 H 0.01 0.70 0.44 -0.55 8.43 9.03 1x5iA20 GLY 63 HA2 0.00 0.34 1.20 -0.51 4.01 5.04 1x5iA20 GLY 63 HA3 -0.03 0.04 0.42 -0.51 4.01 3.93 1x5iA20 TYR 64 H -0.22 0.36 0.33 -0.55 8.29 8.20 1x5iA20 TYR 64 HA 0.02 0.52 1.05 -0.75 4.56 5.39 1x5iA20 TYR 64 HB2 0.13 -0.11 -0.02 -0.04 3.06 3.03 1x5iA20 TYR 64 HB3 0.04 -0.02 -0.13 -0.04 2.98 2.82 1x5iA20 TYR 64 HD2 0.04 -0.05 -0.19 -0.04 7.15 6.92 1x5iA20 TYR 64 HE2 -0.01 0.02 -0.19 -0.04 6.85 6.62 1x5iA20 GLY 65 H 0.29 0.06 0.03 -0.55 8.43 8.27 1x5iA20 GLY 65 HA2 0.09 -0.04 0.34 -0.51 4.01 3.89 1x5iA20 GLY 65 HA3 -0.01 0.41 0.62 -0.51 4.01 4.52 1x5iA20 ILE 66 H -0.16 0.15 0.12 -0.55 8.25 7.81 1x5iA20 ILE 66 HA -0.55 0.10 0.50 -0.75 4.18 3.47 1x5iA20 ILE 66 HB -0.15 -0.00 0.22 -0.04 1.89 1.92 1x5iA20 ILE 66 HG12 -0.33 -0.06 0.11 -0.04 1.49 1.16 1x5iA20 ILE 66 HG13 -0.20 0.03 0.05 -0.04 1.21 1.06 1x5iA20 ILE 66 HG23 -0.18 0.02 -0.04 -0.04 0.93 0.70 1x5iA20 ILE 66 HD13 -1.22 0.01 -0.06 -0.04 0.88 -0.43 1x5iA20 GLY 67 H -0.33 0.19 0.29 -0.55 8.43 8.03 1x5iA20 GLY 67 HA2 -0.12 -0.00 0.40 -0.51 4.01 3.78 1x5iA20 GLY 67 HA3 -0.08 0.08 0.49 -0.51 4.01 3.99 1x5iA20 SER 68 H -0.07 0.54 -0.82 -0.55 8.46 7.56 1x5iA20 SER 68 HA -0.12 0.25 0.89 -0.75 4.49 4.74 1x5iA20 SER 68 HB2 -0.03 0.02 0.01 -0.04 3.95 3.91 1x5iA20 SER 68 HB3 -0.71 -0.04 -0.03 -0.04 3.93 3.10 1x5iA20 PRO 69 HA -0.02 0.02 -0.16 -0.51 4.44 3.77 1x5iA20 PRO 69 HB2 -0.08 -0.03 -0.09 -0.04 2.28 2.04 1x5iA20 PRO 69 HB3 -0.09 0.25 -0.06 -0.04 2.02 2.08 1x5iA20 PRO 69 HG2 -0.12 -0.00 -0.11 -0.04 2.03 1.76 1x5iA20 PRO 69 HG3 -0.29 0.05 -0.06 -0.04 2.03 1.70 1x5iA20 PRO 69 HD2 -0.13 0.05 0.15 -0.04 3.68 3.71 1x5iA20 PRO 69 HD3 -0.12 0.23 0.05 -0.04 3.65 3.77 1x5iA20 HIS 70 H 0.08 -0.00 -0.95 -0.55 8.41 6.99 1x5iA20 HIS 70 HA -0.08 0.15 0.47 -0.75 4.63 4.41 1x5iA20 HIS 70 HB2 -0.05 0.01 0.08 -0.04 3.26 3.26 1x5iA20 HIS 70 HB3 -0.04 -0.03 -0.03 -0.04 3.20 3.06 1x5iA20 HIS 70 HD2 -0.03 -0.01 -0.00 -0.04 6.97 6.89 1x5iA20 HIS 70 HE1 -0.04 -0.00 -0.05 -0.04 7.75 7.62 1x5iA20 ALA 71 H -0.08 0.44 -0.70 -0.55 8.40 7.51 1x5iA20 ALA 71 HA -0.18 0.14 0.91 -0.75 4.34 4.46 1x5iA20 ALA 71 HB3 -0.11 0.05 0.15 -0.04 1.41 1.46 1x5iA20 GLN 72 H -0.42 0.42 0.28 -0.55 8.47 8.21 1x5iA20 GLN 72 HA -0.20 0.17 0.82 -0.75 4.36 4.40 1x5iA20 GLN 72 HB2 -1.19 -0.05 -0.02 -0.04 2.15 0.84 1x5iA20 GLN 72 HB3 -0.30 -0.00 -0.05 -0.04 2.02 1.63 1x5iA20 GLN 72 HG2 -0.16 0.00 -0.25 -0.04 2.40 1.95 1x5iA20 GLN 72 HG3 -0.01 -0.02 -0.04 -0.04 2.39 2.27 1x5iA20 GLN 72 HE21 -0.10 0.14 0.10 -0.04 6.97 7.07 1x5iA20 GLN 72 HE22 -0.07 -0.08 0.11 -0.04 7.69 7.61 1x5iA20 THR 73 H -0.09 0.20 0.17 -0.55 8.28 8.00 1x5iA20 THR 73 HA -0.03 0.46 1.10 -0.75 4.39 5.16 1x5iA20 THR 73 HB -0.06 -0.05 0.05 -0.04 4.32 4.21 1x5iA20 THR 73 HG23 -0.05 0.00 -0.11 -0.04 1.22 1.02 1x5iA20 ILE 74 H -0.01 0.59 0.27 -0.55 8.25 8.56 1x5iA20 ILE 74 HA -0.04 0.16 1.01 -0.75 4.18 4.55 1x5iA20 ILE 74 HB -0.26 -0.04 0.11 -0.04 1.89 1.66 1x5iA20 ILE 74 HG12 -0.03 0.06 -0.12 -0.04 1.49 1.35 1x5iA20 ILE 74 HG13 0.15 -0.06 -0.34 -0.04 1.21 0.91 1x5iA20 ILE 74 HG23 -0.40 0.01 -0.14 -0.04 0.93 0.36 1x5iA20 ILE 74 HD13 -0.34 -0.01 -0.11 -0.04 0.88 0.38 1x5iA20 LYS 75 H -0.01 0.20 0.14 -0.55 8.42 8.19 1x5iA20 LYS 75 HA 0.08 0.24 0.97 -0.75 4.32 4.85 1x5iA20 LYS 75 HB2 0.02 -0.01 0.15 -0.04 1.87 1.98 1x5iA20 LYS 75 HB3 0.10 0.03 -0.04 -0.04 1.79 1.84 1x5iA20 LYS 75 HG2 0.00 0.07 -0.05 -0.04 1.46 1.44 1x5iA20 LYS 75 HG3 -0.06 -0.03 -0.11 -0.04 1.46 1.22 1x5iA20 LYS 75 HD2 -0.12 0.00 -0.06 -0.04 1.69 1.47 1x5iA20 LYS 75 HD3 -0.20 0.02 -0.10 -0.04 1.68 1.35 1x5iA20 LYS 75 HE2 -0.44 0.00 -0.13 -0.04 2.99 2.38 1x5iA20 LYS 75 HE3 -0.23 -0.01 -0.09 -0.04 2.99 2.62 1x5iA20 VAL 76 H 0.13 0.41 0.27 -0.55 8.24 8.50 1x5iA20 VAL 76 HA 0.15 0.15 0.81 -0.75 4.13 4.48 1x5iA20 VAL 76 HB 0.25 -0.08 0.08 -0.04 2.12 2.33 1x5iA20 VAL 76 HG13 0.16 0.02 -0.38 -0.04 0.97 0.73 1x5iA20 VAL 76 HG23 0.26 0.04 -0.10 -0.04 0.95 1.11 1x5iA20 ASP 77 H 0.15 0.08 0.15 -0.55 8.40 8.23 1x5iA20 ASP 77 HA 0.09 0.15 0.49 -0.75 4.63 4.61 1x5iA20 ASP 77 HB2 0.06 -0.03 0.15 -0.04 2.71 2.85 1x5iA20 ASP 77 HB3 -0.16 -0.08 0.14 -0.04 2.70 2.57 1x5iA20 TYR 78 H 0.19 0.30 0.30 -0.55 8.29 8.53 1x5iA20 TYR 78 HA 0.47 0.08 0.36 -0.75 4.56 4.71 1x5iA20 TYR 78 HB2 0.21 0.01 -0.09 -0.04 3.06 3.15 1x5iA20 TYR 78 HB3 -0.14 0.09 -0.25 -0.04 2.98 2.64 1x5iA20 TYR 78 HD2 0.07 0.21 0.04 -0.04 7.15 7.42 1x5iA20 TYR 78 HE2 0.05 -0.00 0.08 -0.04 6.85 6.94 1x5iA20 LYS 79 H -1.26 0.04 -0.04 -0.55 8.42 6.60 1x5iA20 LYS 79 HA -0.00 0.04 0.27 -0.75 4.32 3.87 1x5iA20 LYS 79 HB2 -0.25 -0.08 0.05 -0.04 1.87 1.55 1x5iA20 LYS 79 HB3 -0.08 -0.01 -0.04 -0.04 1.79 1.61 1x5iA20 LYS 79 HG2 -0.08 0.03 0.07 -0.04 1.46 1.43 1x5iA20 LYS 79 HG3 -1.04 -0.01 0.11 -0.04 1.46 0.49 1x5iA20 LYS 79 HD2 -0.10 -0.00 0.08 -0.04 1.69 1.62 1x5iA20 LYS 79 HD3 -0.02 -0.06 0.08 -0.04 1.68 1.65 1x5iA20 LYS 79 HE2 0.09 0.05 0.11 -0.04 2.99 3.19 1x5iA20 LYS 79 HE3 -0.06 -0.00 0.10 -0.04 2.99 3.00 1x5iA20 GLN 80 H 0.08 -0.03 -0.57 -0.55 8.47 7.41 1x5iA20 GLN 80 HA 0.01 -0.15 0.30 -0.75 4.36 3.78 1x5iA20 GLN 80 HB2 0.47 0.35 -0.03 -0.04 2.15 2.90 1x5iA20 GLN 80 HB3 0.38 -0.00 -0.14 -0.04 2.02 2.23 1x5iA20 GLN 80 HG2 0.19 -0.11 -0.00 -0.04 2.40 2.44 1x5iA20 GLN 80 HG3 0.28 -0.02 -0.02 -0.04 2.39 2.58 1x5iA20 GLN 80 HE21 0.12 -0.06 -0.03 -0.04 6.97 6.96 1x5iA20 GLN 80 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.63 1x5iA20 ARG 81 H -0.16 -0.03 0.24 -0.55 8.46 7.95 1x5iA20 ARG 81 HA -0.49 0.20 0.58 -0.75 4.34 3.88 1x5iA20 ARG 81 HB2 -0.13 0.03 0.16 -0.04 1.90 1.92 1x5iA20 ARG 81 HB3 -0.08 -0.11 0.18 -0.04 1.80 1.75 1x5iA20 ARG 81 HG2 -0.07 -0.07 -0.01 -0.04 1.67 1.49 1x5iA20 ARG 81 HG3 -0.16 -0.03 -0.32 -0.04 1.67 1.12 1x5iA20 ARG 81 HD2 -0.19 -0.05 0.06 -0.04 3.22 3.00 1x5iA20 ARG 81 HD3 -0.38 0.17 0.23 -0.04 3.22 3.20 1x5iA20 TYR 82 H -0.49 0.09 0.07 -0.55 8.29 7.40 1x5iA20 TYR 82 HA -1.47 0.27 0.67 -0.75 4.56 3.27 1x5iA20 TYR 82 HB2 -0.17 0.10 -0.33 -0.04 3.06 2.61 1x5iA20 TYR 82 HB3 -0.40 0.00 -0.27 -0.04 2.98 2.28 1x5iA20 TYR 82 HD2 -0.14 -0.01 -0.28 -0.04 7.15 6.68 1x5iA20 TYR 82 HE2 -0.10 -0.02 -0.14 -0.04 6.85 6.54 1x5iA20 TYR 83 H 0.43 0.64 0.23 -0.55 8.29 9.04 1x5iA20 TYR 83 HA -0.13 0.14 0.90 -0.75 4.56 4.71 1x5iA20 TYR 83 HB2 0.38 0.06 -0.17 -0.04 3.06 3.28 1x5iA20 TYR 83 HB3 0.24 -0.00 0.01 -0.04 2.98 3.19 1x5iA20 TYR 83 HD2 0.05 -0.03 -0.31 -0.04 7.15 6.82 1x5iA20 TYR 83 HE2 0.01 -0.00 -0.12 -0.04 6.85 6.69 1x5iA20 THR 84 H -0.68 0.20 0.08 -0.55 8.28 7.32 1x5iA20 THR 84 HA 0.04 0.22 0.87 -0.75 4.39 4.77 1x5iA20 THR 84 HB -0.22 0.01 0.13 -0.04 4.32 4.20 1x5iA20 THR 84 HG23 -0.04 -0.01 -0.26 -0.04 1.22 0.87 1x5iA20 ILE 85 H 0.04 0.64 0.19 -0.55 8.25 8.57 1x5iA20 ILE 85 HA 0.09 0.11 0.66 -0.75 4.18 4.30 1x5iA20 ILE 85 HB -0.21 -0.04 0.12 -0.04 1.89 1.72 1x5iA20 ILE 85 HG12 -0.12 0.02 -0.13 -0.04 1.49 1.21 1x5iA20 ILE 85 HG13 0.13 0.02 -0.09 -0.04 1.21 1.22 1x5iA20 ILE 85 HG23 -0.48 0.02 -0.19 -0.04 0.93 0.24 1x5iA20 ILE 85 HD13 -0.47 -0.01 -0.11 -0.04 0.88 0.25 1x5iA20 GLU 86 H -0.01 0.21 0.18 -0.55 8.60 8.43 1x5iA20 GLU 86 HA -0.07 0.23 0.95 -0.75 4.29 4.65 1x5iA20 GLU 86 HB2 -0.03 0.02 0.05 -0.04 2.09 2.09 1x5iA20 GLU 86 HB3 -0.04 -0.03 0.14 -0.04 1.99 2.02 1x5iA20 GLU 86 HG2 -0.06 -0.03 -0.10 -0.04 2.34 2.11 1x5iA20 GLU 86 HG3 -0.07 -0.03 -0.30 -0.04 2.34 1.90 1x5iA20 ASN 87 H -0.05 0.28 0.26 -0.55 8.53 8.48 1x5iA20 ASN 87 HA -0.02 0.01 0.36 -0.75 4.76 4.35 1x5iA20 ASN 87 HB2 0.02 0.21 0.37 -0.04 2.88 3.43 1x5iA20 ASN 87 HB3 0.01 -0.03 0.17 -0.04 2.79 2.90 1x5iA20 ASN 87 HD21 0.02 0.18 -0.15 -0.04 7.03 7.04 1x5iA20 ASN 87 HD22 0.01 -0.05 -0.12 -0.04 7.74 7.54 1x5iA20 LEU 88 H -0.06 0.22 0.00 -0.55 8.37 7.98 1x5iA20 LEU 88 HA -0.01 0.18 0.82 -0.75 4.35 4.59 1x5iA20 LEU 88 HB2 -0.20 0.02 -0.31 -0.04 1.64 1.11 1x5iA20 LEU 88 HB3 -0.39 -0.02 -0.10 -0.04 1.64 1.09 1x5iA20 LEU 88 HG -0.13 -0.04 -0.80 -0.04 1.64 0.63 1x5iA20 LEU 88 HD13 -0.35 -0.04 -0.28 -0.04 0.93 0.23 1x5iA20 LEU 88 HD23 -0.07 0.01 -0.24 -0.04 0.89 0.55 1x5iA20 ASP 89 H 0.10 0.08 0.06 -0.55 8.40 8.10 1x5iA20 ASP 89 HA 0.06 0.11 0.58 -0.75 4.63 4.63 1x5iA20 ASP 89 HB2 0.22 -0.09 0.13 -0.04 2.71 2.93 1x5iA20 ASP 89 HB3 0.13 0.14 -0.02 -0.04 2.70 2.90 1x5iA20 PRO 90 HA 0.05 0.19 0.46 -0.51 4.44 4.63 1x5iA20 PRO 90 HB2 0.15 -0.22 0.15 -0.04 2.28 2.32 1x5iA20 PRO 90 HB3 0.03 0.18 0.13 -0.04 2.02 2.31 1x5iA20 PRO 90 HG2 0.16 -0.00 0.03 -0.04 2.03 2.18 1x5iA20 PRO 90 HG3 0.13 -0.01 0.08 -0.04 2.03 2.19 1x5iA20 PRO 90 HD2 0.08 0.01 0.24 -0.04 3.68 3.97 1x5iA20 PRO 90 HD3 0.02 0.26 0.33 -0.04 3.65 4.21 1x5iA20 SER 91 H 0.08 0.62 0.04 -0.55 8.46 8.65 1x5iA20 SER 91 HA 0.08 0.10 0.24 -0.75 4.49 4.15 1x5iA20 SER 91 HB2 0.06 -0.02 0.19 -0.04 3.95 4.15 1x5iA20 SER 91 HB3 0.06 -0.17 0.07 -0.04 3.93 3.85 1x5iA20 SER 92 H 0.14 0.24 -0.05 -0.55 8.46 8.24 1x5iA20 SER 92 HA 0.10 0.06 0.58 -0.75 4.49 4.47 1x5iA20 SER 92 HB2 0.31 0.20 -0.18 -0.04 3.95 4.24 1x5iA20 SER 92 HB3 0.07 -0.08 -0.07 -0.04 3.93 3.81 1x5iA20 HIS 93 H 0.12 0.17 0.12 -0.55 8.41 8.28 1x5iA20 HIS 93 HA 0.11 0.18 0.86 -0.75 4.63 5.03 1x5iA20 HIS 93 HB2 0.04 -0.01 0.01 -0.04 3.26 3.27 1x5iA20 HIS 93 HB3 0.01 -0.01 0.16 -0.04 3.20 3.32 1x5iA20 HIS 93 HD2 0.07 -0.09 -0.05 -0.04 6.97 6.85 1x5iA20 HIS 93 HE1 0.02 0.03 -0.03 -0.04 7.75 7.72 1x5iA20 TYR 94 H 0.27 0.74 0.40 -0.55 8.29 9.15 1x5iA20 TYR 94 HA -0.18 0.11 0.83 -0.75 4.56 4.57 1x5iA20 TYR 94 HB2 0.02 0.08 0.05 -0.04 3.06 3.17 1x5iA20 TYR 94 HB3 0.02 -0.05 -0.14 -0.04 2.98 2.76 1x5iA20 TYR 94 HD2 0.07 -0.03 -0.25 -0.04 7.15 6.90 1x5iA20 TYR 94 HE2 0.07 0.12 -0.08 -0.04 6.85 6.92 1x5iA20 VAL 95 H -0.04 0.34 0.08 -0.55 8.24 8.07 1x5iA20 VAL 95 HA 0.05 0.22 0.96 -0.75 4.13 4.61 1x5iA20 VAL 95 HB -0.07 0.01 -0.05 -0.04 2.12 1.96 1x5iA20 VAL 95 HG13 -0.07 0.03 -0.10 -0.04 0.97 0.79 1x5iA20 VAL 95 HG23 -0.13 0.03 -0.08 -0.04 0.95 0.74 1x5iA20 ILE 96 H 0.06 0.17 -0.04 -0.55 8.25 7.90 1x5iA20 ILE 96 HA 0.08 0.28 0.87 -0.75 4.18 4.66 1x5iA20 ILE 96 HB 0.05 -0.04 -0.09 -0.04 1.89 1.78 1x5iA20 ILE 96 HG12 0.04 -0.01 -0.20 -0.04 1.49 1.27 1x5iA20 ILE 96 HG13 0.10 0.01 -0.22 -0.04 1.21 1.06 1x5iA20 ILE 96 HG23 0.06 0.01 -0.20 -0.04 0.93 0.76 1x5iA20 ILE 96 HD13 0.09 -0.04 -0.37 -0.04 0.88 0.53 1x5iA20 THR 97 H 0.01 0.50 0.39 -0.55 8.28 8.63 1x5iA20 THR 97 HA -0.06 0.29 0.97 -0.75 4.39 4.84 1x5iA20 THR 97 HB -0.13 -0.05 0.08 -0.04 4.32 4.19 1x5iA20 THR 97 HG23 -0.42 0.01 -0.15 -0.04 1.22 0.62 1x5iA20 LEU 98 H -0.01 0.19 0.29 -0.55 8.37 8.29 1x5iA20 LEU 98 HA -0.08 0.46 1.05 -0.75 4.35 5.03 1x5iA20 LEU 98 HB2 -0.16 0.02 -0.15 -0.04 1.64 1.31 1x5iA20 LEU 98 HB3 -0.03 -0.03 -0.01 -0.04 1.64 1.53 1x5iA20 LEU 98 HG -0.13 -0.00 -0.35 -0.04 1.64 1.12 1x5iA20 LEU 98 HD13 -0.84 -0.02 -0.16 -0.04 0.93 -0.13 1x5iA20 LEU 98 HD23 -0.18 0.01 -0.10 -0.04 0.89 0.58 1x5iA20 LYS 99 H -0.01 0.35 0.24 -0.55 8.42 8.45 1x5iA20 LYS 99 HA 0.07 0.17 0.70 -0.75 4.32 4.50 1x5iA20 LYS 99 HB2 0.07 0.04 -0.28 -0.04 1.87 1.66 1x5iA20 LYS 99 HB3 0.04 -0.01 -0.26 -0.04 1.79 1.51 1x5iA20 LYS 99 HG2 0.03 0.09 -0.04 -0.04 1.46 1.50 1x5iA20 LYS 99 HG3 0.10 -0.07 -0.03 -0.04 1.46 1.41 1x5iA20 LYS 99 HD2 0.02 -0.03 -0.13 -0.04 1.69 1.50 1x5iA20 LYS 99 HD3 0.04 0.07 -0.19 -0.04 1.68 1.56 1x5iA20 LYS 99 HE2 0.03 0.01 -0.11 -0.04 2.99 2.88 1x5iA20 LYS 99 HE3 0.00 0.00 -0.14 -0.04 2.99 2.81 1x5iA20 ALA 100 H 0.12 0.23 0.08 -0.55 8.40 8.28 1x5iA20 ALA 100 HA 0.01 0.06 0.69 -0.75 4.34 4.35 1x5iA20 ALA 100 HB3 0.11 0.02 0.09 -0.04 1.41 1.60 1x5iA20 PHE 101 H -0.41 0.70 0.53 -0.55 8.34 8.61 1x5iA20 PHE 101 HA -0.05 0.25 1.02 -0.75 4.62 5.08 1x5iA20 PHE 101 HB2 -0.04 -0.02 -0.18 -0.04 3.15 2.87 1x5iA20 PHE 101 HB3 -0.04 -0.01 -0.21 -0.04 3.06 2.75 1x5iA20 PHE 101 HD2 -0.05 0.04 -0.44 -0.04 7.28 6.79 1x5iA20 PHE 101 HE2 -0.03 0.13 -0.26 -0.04 7.38 7.17 1x5iA20 PHE 101 HZ -0.02 -0.00 -0.19 -0.04 7.32 7.07 1x5iA20 ASN 102 H 0.12 0.73 0.26 -0.55 8.53 9.10 1x5iA20 ASN 102 HA -0.09 0.04 0.93 -0.75 4.76 4.88 1x5iA20 ASN 102 HB2 -0.06 -0.10 0.29 -0.04 2.88 2.97 1x5iA20 ASN 102 HB3 -0.12 0.05 0.16 -0.04 2.79 2.84 1x5iA20 ASN 102 HD21 -0.04 0.24 0.17 -0.04 7.03 7.37 1x5iA20 ASN 102 HD22 -0.01 0.06 -0.13 -0.04 7.74 7.61 1x5iA20 ASN 103 H 0.00 0.14 0.15 -0.55 8.53 8.28 1x5iA20 ASN 103 HA 0.05 0.08 0.33 -0.75 4.76 4.47 1x5iA20 ASN 103 HB2 0.01 -0.03 0.15 -0.04 2.88 2.96 1x5iA20 ASN 103 HB3 0.00 0.02 0.09 -0.04 2.79 2.86 1x5iA20 ASN 103 HD21 0.02 -0.02 0.05 -0.04 7.03 7.04 1x5iA20 ASN 103 HD22 0.01 0.00 0.02 -0.04 7.74 7.73 1x5iA20 VAL 104 H 0.01 -0.00 -0.28 -0.55 8.24 7.42 1x5iA20 VAL 104 HA 0.01 0.08 0.42 -0.75 4.13 3.89 1x5iA20 VAL 104 HB 0.01 -0.06 -0.25 -0.04 2.12 1.77 1x5iA20 VAL 104 HG13 0.01 0.04 -0.21 -0.04 0.97 0.77 1x5iA20 VAL 104 HG23 0.00 -0.10 -0.26 -0.04 0.95 0.55 1x5iA20 GLY 105 H 0.04 0.01 -0.11 -0.55 8.43 7.83 1x5iA20 GLY 105 HA2 0.05 0.12 0.25 -0.51 4.01 3.91 1x5iA20 GLY 105 HA3 0.03 0.11 0.50 -0.51 4.01 4.14 1x5iA20 GLU 106 H 0.04 0.18 0.16 -0.55 8.60 8.44 1x5iA20 GLU 106 HA 0.09 0.34 1.12 -0.75 4.29 5.08 1x5iA20 GLU 106 HB2 0.09 0.03 -0.13 -0.04 2.09 2.03 1x5iA20 GLU 106 HB3 0.17 -0.07 -0.13 -0.04 1.99 1.92 1x5iA20 GLU 106 HG2 0.03 0.07 -0.09 -0.04 2.34 2.31 1x5iA20 GLU 106 HG3 0.01 0.01 -0.11 -0.04 2.34 2.22 1x5iA20 GLY 107 H 0.06 0.38 0.01 -0.55 8.43 8.34 1x5iA20 GLY 107 HA2 0.03 0.15 0.74 -0.51 4.01 4.43 1x5iA20 GLY 107 HA3 0.04 -0.04 0.25 -0.51 4.01 3.75 1x5iA20 ILE 108 H 0.05 0.00 0.17 -0.55 8.25 7.92 1x5iA20 ILE 108 HA 0.05 0.23 0.89 -0.75 4.18 4.60 1x5iA20 ILE 108 HB 0.06 0.17 0.04 -0.04 1.89 2.12 1x5iA20 ILE 108 HG12 0.05 -0.13 0.31 -0.04 1.49 1.68 1x5iA20 ILE 108 HG13 0.04 0.05 0.12 -0.04 1.21 1.38 1x5iA20 ILE 108 HG23 0.04 -0.00 0.00 -0.04 0.93 0.93 1x5iA20 ILE 108 HD13 0.03 -0.03 0.07 -0.04 0.88 0.91 1x5iA20 PRO 109 HA 0.06 0.24 0.49 -0.51 4.44 4.72 1x5iA20 PRO 109 HB2 0.02 0.07 -0.05 -0.04 2.28 2.28 1x5iA20 PRO 109 HB3 0.02 -0.01 -0.11 -0.04 2.02 1.89 1x5iA20 PRO 109 HG2 0.15 0.01 -0.04 -0.04 2.03 2.12 1x5iA20 PRO 109 HG3 0.05 0.03 -0.02 -0.04 2.03 2.06 1x5iA20 PRO 109 HD2 0.08 0.04 0.22 -0.04 3.68 3.99 1x5iA20 PRO 109 HD3 0.05 0.23 0.16 -0.04 3.65 4.05 1x5iA20 LEU 110 H 0.05 0.25 0.37 -0.55 8.37 8.49 1x5iA20 LEU 110 HA 0.18 0.19 0.95 -0.75 4.35 4.91 1x5iA20 LEU 110 HB2 0.07 -0.07 0.14 -0.04 1.64 1.74 1x5iA20 LEU 110 HB3 0.10 0.04 0.02 -0.04 1.64 1.76 1x5iA20 LEU 110 HG 0.08 0.06 -0.11 -0.04 1.64 1.63 1x5iA20 LEU 110 HD13 0.08 0.00 -0.23 -0.04 0.93 0.74 1x5iA20 LEU 110 HD23 0.09 0.01 0.02 -0.04 0.89 0.98 1x5iA20 TYR 111 H 0.26 0.17 0.20 -0.55 8.29 8.37 1x5iA20 TYR 111 HA 0.04 0.23 1.02 -0.75 4.56 5.10 1x5iA20 TYR 111 HB2 0.03 -0.04 0.15 -0.04 3.06 3.16 1x5iA20 TYR 111 HB3 0.04 0.03 0.00 -0.04 2.98 3.01 1x5iA20 TYR 111 HD2 0.03 -0.03 -0.22 -0.04 7.15 6.89 1x5iA20 TYR 111 HE2 0.01 0.00 -0.08 -0.04 6.85 6.74 1x5iA20 GLU 112 H 0.05 0.36 0.27 -0.55 8.60 8.72 1x5iA20 GLU 112 HA 0.11 0.16 0.88 -0.75 4.29 4.68 1x5iA20 GLU 112 HB2 0.06 0.14 -0.02 -0.04 2.09 2.23 1x5iA20 GLU 112 HB3 0.07 -0.08 0.13 -0.04 1.99 2.06 1x5iA20 GLU 112 HG2 0.09 -0.08 -0.26 -0.04 2.34 2.05 1x5iA20 GLU 112 HG3 0.08 0.08 -0.01 -0.04 2.34 2.45 1x5iA20 SER 113 H 0.09 0.24 0.26 -0.55 8.46 8.50 1x5iA20 SER 113 HA 0.22 0.25 0.93 -0.75 4.49 5.13 1x5iA20 SER 113 HB2 0.07 -0.03 0.02 -0.04 3.95 3.96 1x5iA20 SER 113 HB3 0.13 0.08 -0.09 -0.04 3.93 4.00 1x5iA20 ALA 114 H 0.29 0.40 0.21 -0.55 8.40 8.75 1x5iA20 ALA 114 HA 0.08 0.11 0.67 -0.75 4.34 4.45 1x5iA20 ALA 114 HB3 0.06 -0.00 -0.18 -0.04 1.41 1.24 1x5iA20 VAL 115 H 0.08 0.21 0.09 -0.55 8.24 8.06 1x5iA20 VAL 115 HA 0.18 0.22 0.87 -0.75 4.13 4.64 1x5iA20 VAL 115 HB 0.06 -0.01 0.13 -0.04 2.12 2.26 1x5iA20 VAL 115 HG13 0.08 0.03 -0.27 -0.04 0.97 0.76 1x5iA20 VAL 115 HG23 0.06 -0.00 -0.10 -0.04 0.95 0.87 1x5iA20 THR 116 H 0.15 0.54 0.23 -0.55 8.28 8.65 1x5iA20 THR 116 HA 0.02 -0.11 0.18 -0.75 4.39 3.73 1x5iA20 THR 116 HB 0.02 0.22 0.06 -0.04 4.32 4.58 1x5iA20 THR 116 HG23 -0.09 -0.01 -0.03 -0.04 1.22 1.05 1x5iA20 ARG 117 H 0.02 0.01 -0.27 -0.55 8.46 7.67 1x5iA20 ARG 117 HA 0.04 0.12 0.34 -0.75 4.34 4.09 1x5iA20 ARG 117 HB2 0.02 -0.20 0.02 -0.04 1.90 1.70 1x5iA20 ARG 117 HB3 0.04 0.08 -0.04 -0.04 1.80 1.84 1x5iA20 ARG 117 HG2 0.02 0.17 0.08 -0.04 1.67 1.89 1x5iA20 ARG 117 HG3 0.01 -0.14 0.11 -0.04 1.67 1.60 1x5iA20 ARG 117 HD2 0.02 0.06 0.09 -0.04 3.22 3.35 1x5iA20 ARG 117 HD3 0.02 0.01 0.06 -0.04 3.22 3.26 1x5iA20 PRO 118 HA 0.07 0.06 0.54 -0.51 4.44 4.59 1x5iA20 PRO 118 HB2 0.03 0.04 0.17 -0.04 2.28 2.48 1x5iA20 PRO 118 HB3 0.04 0.05 0.15 -0.04 2.02 2.22 1x5iA20 PRO 118 HG2 0.03 0.01 0.19 -0.04 2.03 2.23 1x5iA20 PRO 118 HG3 0.03 0.05 0.13 -0.04 2.03 2.19 1x5iA20 PRO 118 HD2 0.04 0.05 0.21 -0.04 3.68 3.93 1x5iA20 PRO 118 HD3 0.04 0.17 0.17 -0.04 3.65 3.99 1x5iA20 HIS 119 H 0.14 0.24 0.18 -0.55 8.41 8.42 1x5iA20 HIS 119 HA 0.01 0.12 0.58 -0.75 4.63 4.59 1x5iA20 HIS 119 HB2 0.01 0.01 0.06 -0.04 3.26 3.30 1x5iA20 HIS 119 HB3 0.02 0.04 0.14 -0.04 3.20 3.36 1x5iA20 HIS 119 HD2 0.01 0.03 0.07 -0.04 6.97 7.04 1x5iA20 HIS 119 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1x5iA20 THR 120 H 0.00 0.34 -0.76 -0.55 8.28 7.31 1x5iA20 THR 120 HA -0.13 0.14 0.80 -0.75 4.39 4.44 1x5iA20 THR 120 HB -0.00 -0.03 0.03 -0.04 4.32 4.28 1x5iA20 THR 120 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.00 1x5iA20 SER 121 H -0.09 0.25 0.03 -0.55 8.46 8.10 1x5iA20 SER 121 HA -0.02 0.07 0.73 -0.75 4.49 4.51 1x5iA20 SER 121 HB2 -0.03 -0.04 -0.00 -0.04 3.95 3.84 1x5iA20 SER 121 HB3 -0.01 0.08 0.02 -0.04 3.93 3.97 1x5iA20 GLY 122 H -0.02 0.08 0.11 -0.55 8.43 8.06 1x5iA20 GLY 122 HA2 -0.02 0.05 0.45 -0.51 4.01 3.98 1x5iA20 GLY 122 HA3 -0.01 0.02 0.36 -0.51 4.01 3.86 1x5iA20 PRO 123 HA -0.01 0.11 0.40 -0.51 4.44 4.44 1x5iA20 PRO 123 HB2 -0.00 -0.02 0.04 -0.04 2.28 2.25 1x5iA20 PRO 123 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1x5iA20 PRO 123 HG2 -0.01 0.01 -0.02 -0.04 2.03 1.97 1x5iA20 PRO 123 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1x5iA20 PRO 123 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1x5iA20 PRO 123 HD3 -0.01 0.15 0.20 -0.04 3.65 3.94 1x5iA20 SER 124 H -0.00 0.19 0.11 -0.55 8.46 8.22 1x5iA20 SER 124 HA -0.00 0.08 0.57 -0.75 4.49 4.39 1x5iA20 SER 124 HB2 -0.00 -0.03 -0.05 -0.04 3.95 3.83 1x5iA20 SER 124 HB3 -0.00 -0.00 -0.09 -0.04 3.93 3.79 1x5iA20 SER 125 H -0.00 0.18 0.07 -0.55 8.46 8.16 1x5iA20 SER 125 HA -0.00 0.10 0.71 -0.75 4.49 4.54 1x5iA20 SER 125 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.97 1x5iA20 SER 125 HB3 -0.00 0.01 0.17 -0.04 3.93 4.07 1x5iA20 GLY 126 H -0.00 0.20 0.11 -0.55 8.43 8.19 1x5iA20 GLY 126 HA2 -0.00 0.10 0.16 -0.51 4.01 3.76 1x5iA20 GLY 126 HA3 -0.00 0.05 0.19 -0.51 4.01 3.74