============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TRP 51 1.040 -13.589 -1.673 0.449 -99.200 -91.000 TRP6 51 1.020 -13.650 -0.393 -1.532 -99.200 -91.000 PHE 53 1.000 -3.973 2.247 3.729 -99.200 -91.000 TRP 58 1.040 11.077 -7.355 -1.705 -99.200 -91.000 TRP6 58 1.020 12.969 -8.430 -2.617 -99.200 -91.000 TRP 76 1.040 -4.814 2.287 -7.465 -99.200 -91.000 TRP6 76 1.020 -6.640 0.927 -8.084 -99.200 -91.000 HIS 84 0.900 6.737 15.499 -2.208 -99.200 -91.000 HIS 87 0.900 11.454 1.381 5.471 -99.200 -91.000 HIS 93 0.900 -0.940 -11.168 10.795 -99.200 -91.000 PHE 95 1.000 -1.335 -13.077 7.721 -99.200 -91.000 HIS 97 0.900 0.017 -23.126 6.706 -99.200 -91.000 TYR 102 0.840 1.389 -7.154 3.095 -99.200 -91.000 TYR 105 0.840 8.644 2.049 0.931 -99.200 -91.000 TRP 124 1.040 -9.130 9.035 -3.869 -99.200 -91.000 TRP6 124 1.020 -7.231 10.089 -2.946 -99.200 -91.000 PHE 130 1.000 -6.849 1.996 6.820 -99.200 -91.000 HIS 131 0.900 -7.326 3.603 12.178 -99.200 -91.000 PHE 143 1.000 -3.670 5.649 9.818 -99.200 -91.000 TYR 146 0.840 1.336 8.037 6.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x51A11 GLY 1 HA2 -0.01 -0.05 0.19 -0.51 4.01 3.63 1x51A11 GLY 1 HA3 -0.01 0.00 0.18 -0.51 4.01 3.68 1x51A11 SER 2 H -0.02 0.10 0.10 -0.55 8.46 8.09 1x51A11 SER 2 HA -0.03 0.00 0.34 -0.75 4.49 4.05 1x51A11 SER 2 HB2 -0.03 0.16 -0.15 -0.04 3.95 3.89 1x51A11 SER 2 HB3 -0.05 0.01 0.21 -0.04 3.93 4.06 1x51A11 SER 3 H -0.01 0.03 -0.26 -0.55 8.46 7.68 1x51A11 SER 3 HA -0.01 0.23 0.84 -0.75 4.49 4.80 1x51A11 SER 3 HB2 -0.01 0.14 -0.12 -0.04 3.95 3.93 1x51A11 SER 3 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.77 1x51A11 GLY 4 H -0.00 0.14 0.06 -0.55 8.43 8.08 1x51A11 GLY 4 HA2 -0.00 -0.05 0.35 -0.51 4.01 3.79 1x51A11 GLY 4 HA3 -0.00 0.18 0.52 -0.51 4.01 4.19 1x51A11 SER 5 H -0.00 0.12 0.12 -0.55 8.46 8.15 1x51A11 SER 5 HA -0.00 0.14 0.75 -0.75 4.49 4.62 1x51A11 SER 5 HB2 -0.00 -0.00 0.04 -0.04 3.95 3.94 1x51A11 SER 5 HB3 -0.00 -0.02 0.05 -0.04 3.93 3.91 1x51A11 SER 6 H -0.01 0.17 0.15 -0.55 8.46 8.22 1x51A11 SER 6 HA -0.00 0.19 0.88 -0.75 4.49 4.81 1x51A11 SER 6 HB2 -0.00 0.09 -0.06 -0.04 3.95 3.94 1x51A11 SER 6 HB3 -0.01 -0.08 0.05 -0.04 3.93 3.86 1x51A11 GLY 7 H -0.00 0.18 -0.02 -0.55 8.43 8.04 1x51A11 GLY 7 HA2 -0.01 0.03 0.33 -0.51 4.01 3.85 1x51A11 GLY 7 HA3 -0.01 0.15 0.69 -0.51 4.01 4.33 1x51A11 PRO 8 HA -0.00 0.22 0.36 -0.51 4.44 4.51 1x51A11 PRO 8 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.21 1x51A11 PRO 8 HB3 -0.00 0.10 -0.06 -0.04 2.02 2.01 1x51A11 PRO 8 HG2 -0.01 0.00 0.00 -0.04 2.03 1.99 1x51A11 PRO 8 HG3 -0.02 0.04 0.01 -0.04 2.03 2.02 1x51A11 PRO 8 HD2 -0.02 0.04 0.16 -0.04 3.68 3.82 1x51A11 PRO 8 HD3 -0.02 0.13 0.10 -0.04 3.65 3.82 1x51A11 ARG 9 H -0.00 -0.18 -0.46 -0.55 8.46 7.27 1x51A11 ARG 9 HA 0.01 0.30 0.90 -0.75 4.34 4.79 1x51A11 ARG 9 HB2 0.00 -0.12 0.07 -0.04 1.90 1.81 1x51A11 ARG 9 HB3 0.01 0.04 -0.05 -0.04 1.80 1.76 1x51A11 ARG 9 HG2 0.02 0.13 -0.06 -0.04 1.67 1.71 1x51A11 ARG 9 HG3 0.01 -0.08 -0.10 -0.04 1.67 1.47 1x51A11 ARG 9 HD2 0.02 0.03 -0.01 -0.04 3.22 3.21 1x51A11 ARG 9 HD3 0.04 -0.00 -0.01 -0.04 3.22 3.21 1x51A11 LYS 10 H -0.00 -0.10 0.00 -0.55 8.42 7.76 1x51A11 LYS 10 HA -0.00 0.04 0.38 -0.75 4.32 3.99 1x51A11 LYS 10 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.96 1x51A11 LYS 10 HB3 -0.01 0.02 0.04 -0.04 1.79 1.81 1x51A11 LYS 10 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.44 1x51A11 LYS 10 HG3 -0.00 -0.00 -0.00 -0.04 1.46 1.41 1x51A11 LYS 10 HD2 -0.01 0.01 0.06 -0.04 1.69 1.71 1x51A11 LYS 10 HD3 -0.01 -0.01 0.03 -0.04 1.68 1.66 1x51A11 LYS 10 HE2 -0.00 0.03 0.05 -0.04 2.99 3.03 1x51A11 LYS 10 HE3 -0.00 -0.04 -0.00 -0.04 2.99 2.90 1x51A11 ALA 11 H -0.00 0.20 -0.17 -0.55 8.40 7.88 1x51A11 ALA 11 HA -0.00 0.07 0.55 -0.75 4.34 4.21 1x51A11 ALA 11 HB3 -0.00 -0.02 -0.04 -0.04 1.41 1.31 1x51A11 SER 12 H 0.00 0.08 0.05 -0.55 8.46 8.05 1x51A11 SER 12 HA 0.00 0.22 0.47 -0.75 4.49 4.42 1x51A11 SER 12 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1x51A11 SER 12 HB3 0.00 -0.04 0.18 -0.04 3.93 4.03 1x51A11 ARG 13 H 0.00 0.54 -0.78 -0.55 8.46 7.67 1x51A11 ARG 13 HA 0.00 0.10 0.87 -0.75 4.34 4.57 1x51A11 ARG 13 HB2 0.00 0.08 -0.07 -0.04 1.90 1.87 1x51A11 ARG 13 HB3 0.01 -0.05 0.05 -0.04 1.80 1.76 1x51A11 ARG 13 HG2 0.00 -0.15 -0.40 -0.04 1.67 1.09 1x51A11 ARG 13 HG3 0.00 0.00 -0.11 -0.04 1.67 1.53 1x51A11 ARG 13 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.11 1x51A11 ARG 13 HD3 0.01 -0.01 0.00 -0.04 3.22 3.18 1x51A11 LYS 14 H 0.01 0.01 0.13 -0.55 8.42 8.01 1x51A11 LYS 14 HA 0.00 0.00 0.35 -0.75 4.32 3.92 1x51A11 LYS 14 HB2 0.00 -0.04 0.12 -0.04 1.87 1.91 1x51A11 LYS 14 HB3 0.00 0.09 0.12 -0.04 1.79 1.96 1x51A11 LYS 14 HG2 0.00 -0.04 0.13 -0.04 1.46 1.51 1x51A11 LYS 14 HG3 0.00 -0.02 0.08 -0.04 1.46 1.48 1x51A11 LYS 14 HD2 0.00 -0.05 0.05 -0.04 1.69 1.65 1x51A11 LYS 14 HD3 -0.00 0.02 0.09 -0.04 1.68 1.75 1x51A11 LYS 14 HE2 0.00 0.07 0.10 -0.04 2.99 3.11 1x51A11 LYS 14 HE3 0.00 -0.01 0.03 -0.04 2.99 2.97 1x51A11 PRO 15 HA 0.01 0.29 0.50 -0.51 4.44 4.74 1x51A11 PRO 15 HB2 0.03 -0.16 0.11 -0.04 2.28 2.22 1x51A11 PRO 15 HB3 0.02 0.07 0.17 -0.04 2.02 2.24 1x51A11 PRO 15 HG2 0.01 -0.09 0.06 -0.04 2.03 1.98 1x51A11 PRO 15 HG3 0.01 0.04 0.10 -0.04 2.03 2.14 1x51A11 PRO 15 HD2 0.00 0.04 0.24 -0.04 3.68 3.92 1x51A11 PRO 15 HD3 0.01 0.15 0.20 -0.04 3.65 3.96 1x51A11 PRO 16 HA 0.00 0.12 0.31 -0.51 4.44 4.36 1x51A11 PRO 16 HB2 -0.00 0.02 -0.10 -0.04 2.28 2.15 1x51A11 PRO 16 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 1x51A11 PRO 16 HG2 0.08 0.07 0.05 -0.04 2.03 2.18 1x51A11 PRO 16 HG3 0.04 0.01 0.02 -0.04 2.03 2.06 1x51A11 PRO 16 HD2 0.05 0.09 0.22 -0.04 3.68 4.00 1x51A11 PRO 16 HD3 0.02 0.19 0.10 -0.04 3.65 3.92 1x51A11 ARG 17 H 0.06 0.12 -0.16 -0.55 8.46 7.92 1x51A11 ARG 17 HA 0.07 -0.07 0.45 -0.75 4.34 4.03 1x51A11 ARG 17 HB2 0.03 -0.05 0.05 -0.04 1.90 1.89 1x51A11 ARG 17 HB3 0.05 -0.01 0.04 -0.04 1.80 1.83 1x51A11 ARG 17 HG2 0.15 0.34 0.22 -0.04 1.67 2.34 1x51A11 ARG 17 HG3 0.08 -0.08 0.11 -0.04 1.67 1.74 1x51A11 ARG 17 HD2 0.03 -0.03 0.04 -0.04 3.22 3.23 1x51A11 ARG 17 HD3 0.05 -0.02 0.04 -0.04 3.22 3.25 1x51A11 GLU 18 H 0.01 0.13 -0.37 -0.55 8.60 7.82 1x51A11 GLU 18 HA -0.03 0.17 0.88 -0.75 4.29 4.55 1x51A11 GLU 18 HB2 -0.07 -0.03 0.02 -0.04 2.09 1.97 1x51A11 GLU 18 HB3 -0.03 -0.04 0.01 -0.04 1.99 1.88 1x51A11 GLU 18 HG2 -0.01 -0.01 0.07 -0.04 2.34 2.35 1x51A11 GLU 18 HG3 -0.02 0.03 0.14 -0.04 2.34 2.45 1x51A11 GLU 19 H -0.04 0.40 0.15 -0.55 8.60 8.57 1x51A11 GLU 19 HA -0.05 0.10 0.82 -0.75 4.29 4.41 1x51A11 GLU 19 HB2 -0.01 0.07 0.03 -0.04 2.09 2.15 1x51A11 GLU 19 HB3 -0.05 -0.08 -0.05 -0.04 1.99 1.77 1x51A11 GLU 19 HG2 -0.02 0.11 0.01 -0.04 2.34 2.40 1x51A11 GLU 19 HG3 -0.01 0.12 -0.22 -0.04 2.34 2.19 1x51A11 SER 20 H -0.07 0.21 0.14 -0.55 8.46 8.19 1x51A11 SER 20 HA -0.15 0.21 1.13 -0.75 4.49 4.92 1x51A11 SER 20 HB2 -0.17 -0.07 0.10 -0.04 3.95 3.77 1x51A11 SER 20 HB3 -0.30 0.06 0.08 -0.04 3.93 3.74 1x51A11 SER 21 H -0.14 0.66 0.35 -0.55 8.46 8.79 1x51A11 SER 21 HA 0.09 0.13 0.76 -0.75 4.49 4.71 1x51A11 SER 21 HB2 -0.38 -0.08 -0.10 -0.04 3.95 3.36 1x51A11 SER 21 HB3 0.02 0.10 -0.06 -0.04 3.93 3.94 1x51A11 ALA 22 H 0.11 0.69 0.13 -0.55 8.40 8.78 1x51A11 ALA 22 HA 0.25 0.03 1.11 -0.75 4.34 4.97 1x51A11 ALA 22 HB3 0.12 0.02 -0.00 -0.04 1.41 1.50 1x51A11 THR 23 H 0.29 0.17 0.18 -0.55 8.28 8.37 1x51A11 THR 23 HA 0.17 0.18 0.99 -0.75 4.39 4.97 1x51A11 THR 23 HB 0.30 -0.07 -0.12 -0.04 4.32 4.38 1x51A11 THR 23 HG23 0.28 0.01 -0.09 -0.04 1.22 1.39 1x51A11 CYS 24 H 0.09 0.59 0.31 -0.55 8.50 8.94 1x51A11 CYS 24 HA 0.04 0.26 1.07 -0.75 4.58 5.19 1x51A11 CYS 24 HB2 0.04 -0.03 -0.15 -0.04 2.97 2.79 1x51A11 CYS 24 HB3 0.02 -0.01 -0.01 -0.04 2.97 2.93 1x51A11 VAL 25 H -0.28 0.77 0.39 -0.55 8.24 8.57 1x51A11 VAL 25 HA -0.57 0.12 0.95 -0.75 4.13 3.87 1x51A11 VAL 25 HB -1.08 -0.03 0.21 -0.04 2.12 1.17 1x51A11 VAL 25 HG13 -0.72 -0.01 -0.18 -0.04 0.97 0.02 1x51A11 VAL 25 HG23 -0.88 0.01 -0.13 -0.04 0.95 -0.09 1x51A11 LEU 26 H -0.29 0.19 0.27 -0.55 8.37 7.99 1x51A11 LEU 26 HA -0.10 0.46 1.04 -0.75 4.35 4.99 1x51A11 LEU 26 HB2 -0.03 0.03 0.02 -0.04 1.64 1.63 1x51A11 LEU 26 HB3 -0.16 -0.04 0.22 -0.04 1.64 1.62 1x51A11 LEU 26 HG 0.04 -0.08 -0.25 -0.04 1.64 1.31 1x51A11 LEU 26 HD13 0.17 0.01 -0.06 -0.04 0.93 1.01 1x51A11 LEU 26 HD23 0.22 0.00 -0.06 -0.04 0.89 1.02 1x51A11 GLU 27 H 0.01 0.53 0.45 -0.55 8.60 9.04 1x51A11 GLU 27 HA 0.15 0.30 1.09 -0.75 4.29 5.07 1x51A11 GLU 27 HB2 0.04 -0.02 -0.19 -0.04 2.09 1.87 1x51A11 GLU 27 HB3 0.08 0.01 0.02 -0.04 1.99 2.07 1x51A11 GLU 27 HG2 0.12 0.02 -0.28 -0.04 2.34 2.17 1x51A11 GLU 27 HG3 0.13 -0.08 -0.20 -0.04 2.34 2.15 1x51A11 GLN 28 H 0.29 0.68 0.36 -0.55 8.47 9.25 1x51A11 GLN 28 HA 0.10 0.19 0.88 -0.75 4.36 4.78 1x51A11 GLN 28 HB2 0.20 0.01 -0.20 -0.04 2.15 2.12 1x51A11 GLN 28 HB3 0.01 -0.06 -0.01 -0.04 2.02 1.93 1x51A11 GLN 28 HG2 -0.02 0.14 -0.09 -0.04 2.40 2.39 1x51A11 GLN 28 HG3 0.03 0.02 0.09 -0.04 2.39 2.49 1x51A11 GLN 28 HE21 -0.32 0.02 -0.06 -0.04 6.97 6.57 1x51A11 GLN 28 HE22 -0.26 -0.25 0.06 -0.04 7.69 7.20 1x51A11 PRO 29 HA 0.05 0.08 0.57 -0.51 4.44 4.62 1x51A11 PRO 29 HB2 0.02 0.07 0.04 -0.04 2.28 2.37 1x51A11 PRO 29 HB3 0.04 0.04 0.17 -0.04 2.02 2.23 1x51A11 PRO 29 HG2 0.01 -0.03 0.13 -0.04 2.03 2.09 1x51A11 PRO 29 HG3 0.03 0.18 0.12 -0.04 2.03 2.32 1x51A11 PRO 29 HD2 0.04 0.03 0.25 -0.04 3.68 3.95 1x51A11 PRO 29 HD3 0.06 0.18 0.21 -0.04 3.65 4.06 1x51A11 GLY 30 H 0.03 -0.00 -0.24 -0.55 8.43 7.67 1x51A11 GLY 30 HA2 -0.02 0.28 0.81 -0.51 4.01 4.57 1x51A11 GLY 30 HA3 -0.01 -0.11 0.27 -0.51 4.01 3.66 1x51A11 ALA 31 H -0.01 0.08 0.09 -0.55 8.40 8.02 1x51A11 ALA 31 HA -0.00 0.21 0.53 -0.75 4.34 4.33 1x51A11 ALA 31 HB3 -0.00 0.01 0.09 -0.04 1.41 1.47 1x51A11 LEU 32 H 0.01 0.02 0.05 -0.55 8.37 7.91 1x51A11 LEU 32 HA 0.01 0.11 0.40 -0.75 4.35 4.12 1x51A11 LEU 32 HB2 0.03 -0.11 0.12 -0.04 1.64 1.63 1x51A11 LEU 32 HB3 0.02 0.05 0.05 -0.04 1.64 1.73 1x51A11 LEU 32 HG 0.02 -0.06 0.11 -0.04 1.64 1.66 1x51A11 LEU 32 HD13 0.02 0.01 0.05 -0.04 0.93 0.97 1x51A11 LEU 32 HD23 0.01 0.02 0.03 -0.04 0.89 0.91 1x51A11 GLY 33 H 0.03 -0.09 -0.30 -0.55 8.43 7.52 1x51A11 GLY 33 HA2 0.03 0.20 0.28 -0.51 4.01 4.00 1x51A11 GLY 33 HA3 0.03 0.08 0.37 -0.51 4.01 3.98 1x51A11 ALA 34 H 0.05 0.20 0.14 -0.55 8.40 8.24 1x51A11 ALA 34 HA 0.07 0.16 0.58 -0.75 4.34 4.40 1x51A11 ALA 34 HB3 0.08 0.04 -0.13 -0.04 1.41 1.36 1x51A11 GLN 35 H 0.16 0.50 0.23 -0.55 8.47 8.82 1x51A11 GLN 35 HA 0.15 -0.08 0.80 -0.75 4.36 4.47 1x51A11 GLN 35 HB2 0.20 0.01 -0.05 -0.04 2.15 2.27 1x51A11 GLN 35 HB3 0.43 0.18 -0.15 -0.04 2.02 2.44 1x51A11 GLN 35 HG2 0.14 -0.06 -0.35 -0.04 2.40 2.09 1x51A11 GLN 35 HG3 0.11 0.14 -0.10 -0.04 2.39 2.49 1x51A11 GLN 35 HE21 0.10 0.06 -0.09 -0.04 6.97 7.00 1x51A11 GLN 35 HE22 0.05 -0.01 -0.03 -0.04 7.69 7.66 1x51A11 ILE 36 H 0.11 0.40 0.35 -0.55 8.25 8.57 1x51A11 ILE 36 HA -0.03 0.33 1.16 -0.75 4.18 4.88 1x51A11 ILE 36 HB -0.14 0.06 0.12 -0.04 1.89 1.89 1x51A11 ILE 36 HG12 0.05 -0.24 -0.18 -0.04 1.49 1.08 1x51A11 ILE 36 HG13 0.02 0.13 -0.18 -0.04 1.21 1.13 1x51A11 ILE 36 HG23 -0.04 -0.03 -0.18 -0.04 0.93 0.65 1x51A11 ILE 36 HD13 0.01 0.00 -0.17 -0.04 0.88 0.69 1x51A11 LEU 37 H -0.42 0.36 0.36 -0.55 8.37 8.11 1x51A11 LEU 37 HA -1.18 0.17 1.06 -0.75 4.35 3.64 1x51A11 LEU 37 HB2 -1.93 0.01 -0.00 -0.04 1.64 -0.33 1x51A11 LEU 37 HB3 -0.59 -0.04 0.23 -0.04 1.64 1.20 1x51A11 LEU 37 HG -0.53 -0.02 -0.33 -0.04 1.64 0.72 1x51A11 LEU 37 HD13 -0.67 0.03 -0.10 -0.04 0.93 0.15 1x51A11 LEU 37 HD23 -0.14 -0.00 -0.01 -0.04 0.89 0.70 1x51A11 LEU 38 H -0.39 0.76 0.35 -0.55 8.37 8.54 1x51A11 LEU 38 HA -0.07 0.13 0.79 -0.75 4.35 4.44 1x51A11 LEU 38 HB2 -0.02 -0.08 -0.24 -0.04 1.64 1.25 1x51A11 LEU 38 HB3 -0.00 -0.02 -0.04 -0.04 1.64 1.54 1x51A11 LEU 38 HG 0.13 0.01 -0.37 -0.04 1.64 1.37 1x51A11 LEU 38 HD13 -0.18 0.01 -0.28 -0.04 0.93 0.44 1x51A11 LEU 38 HD23 -0.02 0.01 -0.26 -0.04 0.89 0.58 1x51A11 VAL 39 H -0.21 0.41 0.11 -0.55 8.24 8.00 1x51A11 VAL 39 HA -0.31 0.12 1.11 -0.75 4.13 4.30 1x51A11 VAL 39 HB -0.94 0.14 0.07 -0.04 2.12 1.34 1x51A11 VAL 39 HG13 -2.16 -0.03 -0.14 -0.04 0.97 -1.40 1x51A11 VAL 39 HG23 -0.30 0.02 -0.01 -0.04 0.95 0.61 1x51A11 GLN 40 H -0.43 0.50 0.32 -0.55 8.47 8.31 1x51A11 GLN 40 HA -0.55 0.24 0.89 -0.75 4.36 4.18 1x51A11 GLN 40 HB2 -1.08 -0.03 -0.04 -0.04 2.15 0.95 1x51A11 GLN 40 HB3 -2.53 -0.06 -0.06 -0.04 2.02 -0.67 1x51A11 GLN 40 HG2 -0.44 0.21 0.14 -0.04 2.40 2.27 1x51A11 GLN 40 HG3 -0.43 -0.01 -0.23 -0.04 2.39 1.67 1x51A11 GLN 40 HE21 -0.71 0.03 -0.09 -0.04 6.97 6.16 1x51A11 GLN 40 HE22 -0.17 -0.05 -0.07 -0.04 7.69 7.37 1x51A11 ARG 41 H -0.34 0.19 0.23 -0.55 8.46 7.98 1x51A11 ARG 41 HA -0.09 0.27 0.97 -0.75 4.34 4.74 1x51A11 ARG 41 HB2 -0.13 -0.10 0.19 -0.04 1.90 1.82 1x51A11 ARG 41 HB3 -0.07 -0.01 0.12 -0.04 1.80 1.80 1x51A11 ARG 41 HG2 -0.08 0.08 -0.22 -0.04 1.67 1.41 1x51A11 ARG 41 HG3 -0.04 -0.07 -0.02 -0.04 1.67 1.50 1x51A11 ARG 41 HD2 -0.00 -0.08 0.04 -0.04 3.22 3.14 1x51A11 ARG 41 HD3 0.01 0.13 0.07 -0.04 3.22 3.40 1x51A11 PRO 42 HA -0.07 0.15 0.43 -0.51 4.44 4.43 1x51A11 PRO 42 HB2 -0.03 -0.03 0.08 -0.04 2.28 2.27 1x51A11 PRO 42 HB3 -0.02 0.12 0.14 -0.04 2.02 2.21 1x51A11 PRO 42 HG2 -0.02 -0.08 0.02 -0.04 2.03 1.90 1x51A11 PRO 42 HG3 -0.01 0.17 0.09 -0.04 2.03 2.23 1x51A11 PRO 42 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 1x51A11 PRO 42 HD3 -0.01 0.27 0.21 -0.04 3.65 4.07 1x51A11 ASN 43 H -0.04 0.18 0.10 -0.55 8.53 8.23 1x51A11 ASN 43 HA -0.05 0.10 0.49 -0.75 4.76 4.54 1x51A11 ASN 43 HB2 -0.03 -0.01 0.14 -0.04 2.88 2.94 1x51A11 ASN 43 HB3 -0.02 0.02 0.21 -0.04 2.79 2.95 1x51A11 ASN 43 HD21 -0.02 -0.02 0.03 -0.04 7.03 6.97 1x51A11 ASN 43 HD22 -0.02 0.01 0.01 -0.04 7.74 7.69 1x51A11 SER 44 H -0.04 0.55 -0.34 -0.55 8.46 8.07 1x51A11 SER 44 HA -0.02 0.12 0.38 -0.75 4.49 4.22 1x51A11 SER 44 HB2 -0.03 0.05 0.02 -0.04 3.95 3.94 1x51A11 SER 44 HB3 -0.04 -0.16 -0.00 -0.04 3.93 3.69 1x51A11 GLY 45 H -0.04 0.03 -0.22 -0.55 8.43 7.65 1x51A11 GLY 45 HA2 -0.02 0.28 0.67 -0.51 4.01 4.42 1x51A11 GLY 45 HA3 -0.03 -0.12 0.31 -0.51 4.01 3.65 1x51A11 LEU 46 H -0.03 0.09 0.09 -0.55 8.37 7.98 1x51A11 LEU 46 HA -0.03 0.20 0.58 -0.75 4.35 4.35 1x51A11 LEU 46 HB2 -0.03 -0.08 0.18 -0.04 1.64 1.67 1x51A11 LEU 46 HB3 -0.03 0.06 0.00 -0.04 1.64 1.64 1x51A11 LEU 46 HG -0.02 -0.01 0.00 -0.04 1.64 1.58 1x51A11 LEU 46 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 1x51A11 LEU 46 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1x51A11 LEU 47 H -0.06 0.03 0.01 -0.55 8.37 7.81 1x51A11 LEU 47 HA -0.05 0.21 0.49 -0.75 4.35 4.25 1x51A11 LEU 47 HB2 -0.08 -0.04 0.10 -0.04 1.64 1.58 1x51A11 LEU 47 HB3 -0.10 -0.02 0.14 -0.04 1.64 1.61 1x51A11 LEU 47 HG -0.07 0.08 0.03 -0.04 1.64 1.64 1x51A11 LEU 47 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 1x51A11 LEU 47 HD23 -0.13 -0.02 0.02 -0.04 0.89 0.72 1x51A11 ALA 48 H -0.05 0.55 -0.91 -0.55 8.40 7.44 1x51A11 ALA 48 HA -0.08 0.14 0.77 -0.75 4.34 4.42 1x51A11 ALA 48 HB3 -0.06 0.07 -0.01 -0.04 1.41 1.37 1x51A11 GLY 49 H -0.12 0.29 0.09 -0.55 8.43 8.15 1x51A11 GLY 49 HA2 -0.20 0.21 0.36 -0.51 4.01 3.87 1x51A11 GLY 49 HA3 -0.11 0.04 0.44 -0.51 4.01 3.87 1x51A11 LEU 50 H -0.18 0.02 -0.07 -0.55 8.37 7.60 1x51A11 LEU 50 HA -0.09 0.22 0.89 -0.75 4.35 4.62 1x51A11 LEU 50 HB2 -0.10 -0.05 -0.09 -0.04 1.64 1.35 1x51A11 LEU 50 HB3 -0.07 0.06 -0.14 -0.04 1.64 1.44 1x51A11 LEU 50 HG -0.06 -0.10 -0.22 -0.04 1.64 1.21 1x51A11 LEU 50 HD13 -0.02 0.06 -0.15 -0.04 0.93 0.78 1x51A11 LEU 50 HD23 -0.07 -0.02 -0.67 -0.04 0.89 0.10 1x51A11 TRP 51 H 0.15 0.41 0.22 -0.55 7.97 8.20 1x51A11 TRP 51 HA -0.14 0.15 0.62 -0.75 4.62 4.49 1x51A11 TRP 51 HB2 -0.17 0.08 0.05 -0.04 3.23 3.16 1x51A11 TRP 51 HB3 -0.16 -0.04 -0.18 -0.04 3.23 2.81 1x51A11 TRP 51 HD1 -0.09 0.02 0.08 -0.04 7.22 7.18 1x51A11 TRP 51 HE1 -0.05 0.00 -0.04 -0.04 10.20 10.07 1x51A11 TRP 51 HE3 -0.16 0.03 -0.44 -0.04 7.59 6.98 1x51A11 TRP 51 HZ2 -0.03 -0.02 -0.08 -0.04 7.44 7.27 1x51A11 TRP 51 HZ3 -0.11 0.02 -0.20 -0.04 7.13 6.80 1x51A11 TRP 51 HH2 -0.02 -0.00 -0.20 -0.04 7.19 6.93 1x51A11 GLU 52 H -0.06 0.89 0.33 -0.55 8.60 9.21 1x51A11 GLU 52 HA -0.26 0.03 0.60 -0.75 4.29 3.90 1x51A11 GLU 52 HB2 -0.11 -0.05 0.06 -0.04 2.09 1.94 1x51A11 GLU 52 HB3 -0.11 -0.06 -0.15 -0.04 1.99 1.63 1x51A11 GLU 52 HG2 -0.10 0.13 -0.01 -0.04 2.34 2.32 1x51A11 GLU 52 HG3 -0.04 0.14 -0.15 -0.04 2.34 2.26 1x51A11 PHE 53 H -0.69 0.03 0.12 -0.55 8.34 7.24 1x51A11 PHE 53 HA -0.13 0.10 0.54 -0.75 4.62 4.37 1x51A11 PHE 53 HB2 -0.02 -0.08 -0.02 -0.04 3.15 2.99 1x51A11 PHE 53 HB3 -0.11 0.23 0.22 -0.04 3.06 3.36 1x51A11 PHE 53 HD2 -0.10 0.18 0.05 -0.04 7.28 7.38 1x51A11 PHE 53 HE2 -0.33 -0.00 -0.14 -0.04 7.38 6.87 1x51A11 PHE 53 HZ -2.37 -0.02 -0.10 -0.04 7.32 4.78 1x51A11 PRO 54 HA 0.07 0.08 0.49 -0.51 4.44 4.57 1x51A11 PRO 54 HB2 0.28 0.03 -0.03 -0.04 2.28 2.53 1x51A11 PRO 54 HB3 -0.05 0.04 0.09 -0.04 2.02 2.06 1x51A11 PRO 54 HG2 0.05 0.06 0.18 -0.04 2.03 2.27 1x51A11 PRO 54 HG3 -0.10 0.01 0.09 -0.04 2.03 1.98 1x51A11 PRO 54 HD2 0.04 0.16 0.38 -0.04 3.68 4.21 1x51A11 PRO 54 HD3 -0.20 0.06 0.20 -0.04 3.65 3.67 1x51A11 SER 55 H 0.17 0.23 0.23 -0.55 8.46 8.54 1x51A11 SER 55 HA 0.13 0.21 0.86 -0.75 4.49 4.93 1x51A11 SER 55 HB2 0.18 -0.04 -0.54 -0.04 3.95 3.51 1x51A11 SER 55 HB3 0.20 0.02 -0.33 -0.04 3.93 3.78 1x51A11 VAL 56 H 0.09 0.55 0.25 -0.55 8.24 8.58 1x51A11 VAL 56 HA 0.07 0.19 0.91 -0.75 4.13 4.55 1x51A11 VAL 56 HB 0.02 -0.10 0.10 -0.04 2.12 2.10 1x51A11 VAL 56 HG13 0.05 0.08 -0.20 -0.04 0.97 0.86 1x51A11 VAL 56 HG23 0.00 0.07 -0.12 -0.04 0.95 0.86 1x51A11 THR 57 H 0.04 0.12 0.15 -0.55 8.28 8.03 1x51A11 THR 57 HA 0.08 0.08 0.55 -0.75 4.39 4.36 1x51A11 THR 57 HB 0.05 -0.01 0.14 -0.04 4.32 4.46 1x51A11 THR 57 HG23 0.02 -0.00 0.05 -0.04 1.22 1.24 1x51A11 TRP 58 H 0.24 0.24 0.19 -0.55 7.97 8.10 1x51A11 TRP 58 HA 0.00 0.04 0.24 -0.75 4.62 4.16 1x51A11 TRP 58 HB2 -0.02 -0.01 -0.19 -0.04 3.23 2.97 1x51A11 TRP 58 HB3 -0.01 -0.01 -0.02 -0.04 3.23 3.15 1x51A11 TRP 58 HD1 0.02 0.04 -0.10 -0.04 7.22 7.15 1x51A11 TRP 58 HE1 0.02 0.01 -0.07 -0.04 10.20 10.12 1x51A11 TRP 58 HE3 -0.00 0.01 -0.26 -0.04 7.59 7.30 1x51A11 TRP 58 HZ2 0.00 0.01 -0.08 -0.04 7.44 7.33 1x51A11 TRP 58 HZ3 0.00 -0.01 -0.11 -0.04 7.13 6.97 1x51A11 TRP 58 HH2 0.00 -0.01 -0.06 -0.04 7.19 7.08 1x51A11 GLU 59 H -1.86 0.20 0.05 -0.55 8.60 6.45 1x51A11 GLU 59 HA -0.58 0.16 0.59 -0.75 4.29 3.71 1x51A11 GLU 59 HB2 -0.42 -0.02 -0.12 -0.04 2.09 1.50 1x51A11 GLU 59 HB3 -0.39 -0.17 -0.09 -0.04 1.99 1.30 1x51A11 GLU 59 HG2 -0.17 0.31 -0.45 -0.04 2.34 1.99 1x51A11 GLU 59 HG3 -0.17 -0.04 -0.51 -0.04 2.34 1.57 1x51A11 PRO 60 HA -0.60 0.12 0.40 -0.51 4.44 3.84 1x51A11 PRO 60 HB2 -0.05 0.02 -0.01 -0.04 2.28 2.20 1x51A11 PRO 60 HB3 0.08 0.05 0.08 -0.04 2.02 2.19 1x51A11 PRO 60 HG2 -0.15 -0.02 0.05 -0.04 2.03 1.88 1x51A11 PRO 60 HG3 -0.04 0.08 0.05 -0.04 2.03 2.09 1x51A11 PRO 60 HD2 -0.32 0.11 0.20 -0.04 3.68 3.63 1x51A11 PRO 60 HD3 -0.31 0.19 0.09 -0.04 3.65 3.58 1x51A11 SER 61 H -0.33 0.10 -0.25 -0.55 8.46 7.43 1x51A11 SER 61 HA -0.11 0.23 0.88 -0.75 4.49 4.73 1x51A11 SER 61 HB2 -0.11 0.11 0.04 -0.04 3.95 3.95 1x51A11 SER 61 HB3 -0.13 -0.20 0.11 -0.04 3.93 3.67 1x51A11 GLU 62 H -0.07 0.24 0.14 -0.55 8.60 8.36 1x51A11 GLU 62 HA -0.08 0.15 0.31 -0.75 4.29 3.92 1x51A11 GLU 62 HB2 -0.03 0.06 0.13 -0.04 2.09 2.21 1x51A11 GLU 62 HB3 -0.03 -0.03 0.06 -0.04 1.99 1.95 1x51A11 GLU 62 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1x51A11 GLU 62 HG3 0.00 0.00 0.04 -0.04 2.34 2.35 1x51A11 GLN 63 H -0.07 -0.01 -0.40 -0.55 8.47 7.44 1x51A11 GLN 63 HA -0.06 0.20 0.56 -0.75 4.36 4.31 1x51A11 GLN 63 HB2 -0.04 0.07 0.04 -0.04 2.15 2.18 1x51A11 GLN 63 HB3 -0.06 -0.09 0.10 -0.04 2.02 1.93 1x51A11 GLN 63 HG2 -0.05 0.00 -0.19 -0.04 2.40 2.12 1x51A11 GLN 63 HG3 -0.04 0.01 -0.07 -0.04 2.39 2.24 1x51A11 GLN 63 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.85 1x51A11 GLN 63 HE22 -0.02 0.03 -0.02 -0.04 7.69 7.64 1x51A11 LEU 64 H -0.10 0.04 -0.04 -0.55 8.37 7.73 1x51A11 LEU 64 HA -0.08 0.05 0.31 -0.75 4.35 3.87 1x51A11 LEU 64 HB2 -0.16 -0.04 0.09 -0.04 1.64 1.49 1x51A11 LEU 64 HB3 -0.12 0.10 -0.00 -0.04 1.64 1.57 1x51A11 LEU 64 HG -0.07 0.07 0.05 -0.04 1.64 1.65 1x51A11 LEU 64 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.84 1x51A11 LEU 64 HD23 -0.09 -0.00 0.04 -0.04 0.89 0.80 1x51A11 GLN 65 H -0.17 0.33 -0.70 -0.55 8.47 7.38 1x51A11 GLN 65 HA -0.17 0.10 0.31 -0.75 4.36 3.84 1x51A11 GLN 65 HB2 -0.27 0.00 -0.01 -0.04 2.15 1.82 1x51A11 GLN 65 HB3 -0.18 0.11 -0.00 -0.04 2.02 1.91 1x51A11 GLN 65 HG2 -0.10 -0.02 -0.08 -0.04 2.40 2.16 1x51A11 GLN 65 HG3 -0.33 0.03 -0.26 -0.04 2.39 1.80 1x51A11 GLN 65 HE21 -0.20 -0.09 -0.08 -0.04 6.97 6.56 1x51A11 GLN 65 HE22 -0.06 0.18 -0.08 -0.04 7.69 7.69 1x51A11 ARG 66 H -0.15 0.33 -0.05 -0.55 8.46 8.03 1x51A11 ARG 66 HA -0.20 0.05 0.41 -0.75 4.34 3.85 1x51A11 ARG 66 HB2 -0.08 -0.01 0.11 -0.04 1.90 1.88 1x51A11 ARG 66 HB3 -0.10 0.01 0.05 -0.04 1.80 1.72 1x51A11 ARG 66 HG2 -0.26 -0.04 0.00 -0.04 1.67 1.34 1x51A11 ARG 66 HG3 -0.13 0.29 0.24 -0.04 1.67 2.02 1x51A11 ARG 66 HD2 -0.03 -0.07 0.02 -0.04 3.22 3.10 1x51A11 ARG 66 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 1x51A11 LYS 67 H -0.08 0.66 -0.18 -0.55 8.42 8.26 1x51A11 LYS 67 HA -0.04 0.03 0.33 -0.75 4.32 3.88 1x51A11 LYS 67 HB2 -0.06 0.03 0.06 -0.04 1.87 1.86 1x51A11 LYS 67 HB3 -0.04 0.01 -0.06 -0.04 1.79 1.65 1x51A11 LYS 67 HG2 -0.03 0.02 -0.03 -0.04 1.46 1.37 1x51A11 LYS 67 HG3 -0.05 0.00 -0.11 -0.04 1.46 1.26 1x51A11 LYS 67 HD2 -0.04 -0.03 -0.10 -0.04 1.69 1.48 1x51A11 LYS 67 HD3 -0.05 -0.09 -0.17 -0.04 1.68 1.33 1x51A11 LYS 67 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.90 1x51A11 LYS 67 HE3 -0.03 0.03 -0.04 -0.04 2.99 2.91 1x51A11 ALA 68 H -0.07 0.57 -0.12 -0.55 8.40 8.24 1x51A11 ALA 68 HA -0.04 0.03 0.50 -0.75 4.34 4.08 1x51A11 ALA 68 HB3 -0.04 0.01 0.08 -0.04 1.41 1.42 1x51A11 LEU 69 H -0.08 0.47 -0.24 -0.55 8.37 7.98 1x51A11 LEU 69 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 1x51A11 LEU 69 HB2 -0.13 0.10 0.06 -0.04 1.64 1.63 1x51A11 LEU 69 HB3 -0.12 0.01 0.22 -0.04 1.64 1.70 1x51A11 LEU 69 HG -0.05 -0.02 -0.31 -0.04 1.64 1.21 1x51A11 LEU 69 HD13 0.01 0.01 -0.06 -0.04 0.93 0.85 1x51A11 LEU 69 HD23 -0.29 -0.01 -0.19 -0.04 0.89 0.36 1x51A11 LEU 70 H -0.04 0.65 -0.12 -0.55 8.37 8.31 1x51A11 LEU 70 HA 0.01 -0.01 0.40 -0.75 4.35 3.99 1x51A11 LEU 70 HB2 -0.02 0.08 0.10 -0.04 1.64 1.76 1x51A11 LEU 70 HB3 -0.00 -0.03 -0.01 -0.04 1.64 1.55 1x51A11 LEU 70 HG -0.04 0.12 0.09 -0.04 1.64 1.77 1x51A11 LEU 70 HD13 -0.01 0.05 -0.01 -0.04 0.93 0.92 1x51A11 LEU 70 HD23 -0.00 -0.03 -0.04 -0.04 0.89 0.78 1x51A11 GLN 71 H -0.02 0.36 -0.22 -0.55 8.47 8.04 1x51A11 GLN 71 HA -0.02 -0.02 0.30 -0.75 4.36 3.86 1x51A11 GLN 71 HB2 -0.02 0.22 0.17 -0.04 2.15 2.48 1x51A11 GLN 71 HB3 -0.03 -0.05 -0.00 -0.04 2.02 1.90 1x51A11 GLN 71 HG2 -0.03 -0.06 0.06 -0.04 2.40 2.32 1x51A11 GLN 71 HG3 -0.03 0.27 0.16 -0.04 2.39 2.75 1x51A11 GLN 71 HE21 -0.03 -0.06 -0.02 -0.04 6.97 6.83 1x51A11 GLN 71 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.63 1x51A11 GLU 72 H 0.01 0.38 -0.62 -0.55 8.60 7.81 1x51A11 GLU 72 HA -0.09 0.04 0.46 -0.75 4.29 3.95 1x51A11 GLU 72 HB2 0.04 0.01 0.04 -0.04 2.09 2.14 1x51A11 GLU 72 HB3 0.12 0.09 0.08 -0.04 1.99 2.24 1x51A11 GLU 72 HG2 0.27 -0.00 -0.08 -0.04 2.34 2.49 1x51A11 GLU 72 HG3 0.26 -0.04 -0.18 -0.04 2.34 2.34 1x51A11 LEU 73 H 0.10 0.36 0.06 -0.55 8.37 8.35 1x51A11 LEU 73 HA 0.42 -0.03 0.35 -0.75 4.35 4.34 1x51A11 LEU 73 HB2 0.08 0.12 0.19 -0.04 1.64 1.99 1x51A11 LEU 73 HB3 0.13 -0.07 -0.05 -0.04 1.64 1.61 1x51A11 LEU 73 HG 0.11 0.08 0.04 -0.04 1.64 1.83 1x51A11 LEU 73 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 1x51A11 LEU 73 HD23 0.09 -0.00 0.01 -0.04 0.89 0.94 1x51A11 GLN 74 H 0.04 0.58 -0.27 -0.55 8.47 8.27 1x51A11 GLN 74 HA 0.07 -0.02 0.37 -0.75 4.36 4.03 1x51A11 GLN 74 HB2 -0.02 0.12 -0.01 -0.04 2.15 2.20 1x51A11 GLN 74 HB3 0.00 -0.06 0.01 -0.04 2.02 1.93 1x51A11 GLN 74 HG2 0.02 0.09 0.12 -0.04 2.40 2.59 1x51A11 GLN 74 HG3 0.02 0.01 -0.04 -0.04 2.39 2.34 1x51A11 GLN 74 HE21 -0.01 -0.08 -0.04 -0.04 6.97 6.80 1x51A11 GLN 74 HE22 -0.01 0.03 -0.04 -0.04 7.69 7.62 1x51A11 ARG 75 H -0.11 0.42 -0.40 -0.55 8.46 7.82 1x51A11 ARG 75 HA -0.17 -0.04 0.32 -0.75 4.34 3.70 1x51A11 ARG 75 HB2 -0.77 0.09 0.10 -0.04 1.90 1.28 1x51A11 ARG 75 HB3 -0.50 -0.11 0.07 -0.04 1.80 1.23 1x51A11 ARG 75 HG2 -0.17 -0.09 0.08 -0.04 1.67 1.46 1x51A11 ARG 75 HG3 -0.19 0.20 0.36 -0.04 1.67 2.00 1x51A11 ARG 75 HD2 -0.28 -0.04 0.03 -0.04 3.22 2.89 1x51A11 ARG 75 HD3 -0.22 -0.05 0.02 -0.04 3.22 2.93 1x51A11 TRP 76 H -0.01 0.45 -0.39 -0.55 7.97 7.48 1x51A11 TRP 76 HA 0.10 0.07 0.67 -0.75 4.62 4.70 1x51A11 TRP 76 HB2 0.08 -0.03 0.20 -0.04 3.23 3.44 1x51A11 TRP 76 HB3 0.10 -0.09 -0.01 -0.04 3.23 3.18 1x51A11 TRP 76 HD1 0.02 -0.05 -0.10 -0.04 7.22 7.05 1x51A11 TRP 76 HE1 0.02 -0.07 -0.09 -0.04 10.20 10.02 1x51A11 TRP 76 HE3 0.08 0.02 -0.09 -0.04 7.59 7.57 1x51A11 TRP 76 HZ2 0.00 -0.02 -0.04 -0.04 7.44 7.34 1x51A11 TRP 76 HZ3 0.04 -0.02 -0.33 -0.04 7.13 6.78 1x51A11 TRP 76 HH2 -0.01 0.04 -0.07 -0.04 7.19 7.11 1x51A11 ALA 77 H 0.41 0.28 0.09 -0.55 8.40 8.62 1x51A11 ALA 77 HA 0.38 0.17 0.62 -0.75 4.34 4.75 1x51A11 ALA 77 HB3 0.43 -0.08 0.00 -0.04 1.41 1.72 1x51A11 GLY 78 H 0.16 0.01 -0.13 -0.55 8.43 7.92 1x51A11 GLY 78 HA2 0.05 0.20 0.30 -0.51 4.01 4.05 1x51A11 GLY 78 HA3 0.05 0.14 0.62 -0.51 4.01 4.31 1x51A11 PRO 79 HA 0.01 0.01 0.44 -0.51 4.44 4.40 1x51A11 PRO 79 HB2 -0.00 -0.06 -0.02 -0.04 2.28 2.16 1x51A11 PRO 79 HB3 0.00 0.00 0.06 -0.04 2.02 2.04 1x51A11 PRO 79 HG2 0.01 0.08 0.08 -0.04 2.03 2.16 1x51A11 PRO 79 HG3 0.00 0.06 0.02 -0.04 2.03 2.07 1x51A11 PRO 79 HD2 0.04 0.13 -0.05 -0.04 3.68 3.76 1x51A11 PRO 79 HD3 0.02 0.13 0.11 -0.04 3.65 3.87 1x51A11 LEU 80 H 0.01 0.20 0.21 -0.55 8.37 8.24 1x51A11 LEU 80 HA 0.00 0.18 0.89 -0.75 4.35 4.67 1x51A11 LEU 80 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 1x51A11 LEU 80 HB3 0.01 0.09 -0.04 -0.04 1.64 1.66 1x51A11 LEU 80 HG 0.06 -0.06 -0.10 -0.04 1.64 1.50 1x51A11 LEU 80 HD13 0.05 0.01 -0.04 -0.04 0.93 0.90 1x51A11 LEU 80 HD23 0.10 0.16 -0.57 -0.04 0.89 0.53 1x51A11 PRO 81 HA -0.05 0.06 0.42 -0.51 4.44 4.37 1x51A11 PRO 81 HB2 -0.06 -0.18 0.05 -0.04 2.28 2.04 1x51A11 PRO 81 HB3 -0.46 0.03 0.12 -0.04 2.02 1.67 1x51A11 PRO 81 HG2 -0.04 0.04 -0.06 -0.04 2.03 1.93 1x51A11 PRO 81 HG3 -0.33 0.10 0.01 -0.04 2.03 1.76 1x51A11 PRO 81 HD2 -0.03 0.14 0.14 -0.04 3.68 3.89 1x51A11 PRO 81 HD3 -0.10 0.17 0.10 -0.04 3.65 3.77 1x51A11 ALA 82 H 0.08 -0.01 0.19 -0.55 8.40 8.11 1x51A11 ALA 82 HA 0.03 0.31 0.94 -0.75 4.34 4.86 1x51A11 ALA 82 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 1x51A11 THR 83 H 0.10 0.04 0.20 -0.55 8.28 8.07 1x51A11 THR 83 HA 0.04 0.15 0.44 -0.75 4.39 4.27 1x51A11 THR 83 HB 0.00 0.08 0.06 -0.04 4.32 4.42 1x51A11 THR 83 HG23 0.03 0.00 0.07 -0.04 1.22 1.28 1x51A11 HIS 84 H 0.31 -0.15 -0.24 -0.55 8.41 7.78 1x51A11 HIS 84 HA 0.03 0.07 0.35 -0.75 4.63 4.32 1x51A11 HIS 84 HB2 0.02 -0.08 -0.02 -0.04 3.26 3.15 1x51A11 HIS 84 HB3 0.03 0.06 0.03 -0.04 3.20 3.28 1x51A11 HIS 84 HD2 0.03 0.19 0.14 -0.04 6.97 7.28 1x51A11 HIS 84 HE1 0.02 0.01 0.04 -0.04 7.75 7.77 1x51A11 LEU 85 H 0.12 -0.01 -0.49 -0.55 8.37 7.44 1x51A11 LEU 85 HA 0.10 0.19 0.44 -0.75 4.35 4.33 1x51A11 LEU 85 HB2 0.04 -0.04 0.02 -0.04 1.64 1.62 1x51A11 LEU 85 HB3 0.04 0.10 0.04 -0.04 1.64 1.78 1x51A11 LEU 85 HG 0.13 -0.01 -0.18 -0.04 1.64 1.53 1x51A11 LEU 85 HD13 0.01 0.04 -0.15 -0.04 0.93 0.79 1x51A11 LEU 85 HD23 -0.15 -0.02 -0.06 -0.04 0.89 0.62 1x51A11 ARG 86 H 0.18 0.34 0.27 -0.55 8.46 8.70 1x51A11 ARG 86 HA 0.18 0.02 0.64 -0.75 4.34 4.42 1x51A11 ARG 86 HB2 0.08 0.06 -0.02 -0.04 1.90 1.97 1x51A11 ARG 86 HB3 0.06 -0.01 -0.07 -0.04 1.80 1.75 1x51A11 ARG 86 HG2 0.07 -0.07 0.18 -0.04 1.67 1.81 1x51A11 ARG 86 HG3 0.05 0.24 -0.22 -0.04 1.67 1.70 1x51A11 ARG 86 HD2 0.02 -0.04 0.00 -0.04 3.22 3.17 1x51A11 ARG 86 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 1x51A11 HIS 87 H 0.23 0.10 0.15 -0.55 8.41 8.35 1x51A11 HIS 87 HA -0.66 0.19 0.70 -0.75 4.63 4.11 1x51A11 HIS 87 HB2 -0.22 -0.02 0.09 -0.04 3.26 3.08 1x51A11 HIS 87 HB3 -0.03 -0.06 0.20 -0.04 3.20 3.28 1x51A11 HIS 87 HD2 -0.60 0.02 -0.02 -0.04 6.97 6.32 1x51A11 HIS 87 HE1 -0.03 -0.09 -0.07 -0.04 7.75 7.52 1x51A11 LEU 88 H -0.47 0.48 0.25 -0.55 8.37 8.09 1x51A11 LEU 88 HA -0.28 0.07 0.98 -0.75 4.35 4.36 1x51A11 LEU 88 HB2 -0.09 -0.04 0.11 -0.04 1.64 1.57 1x51A11 LEU 88 HB3 -0.11 0.12 0.08 -0.04 1.64 1.69 1x51A11 LEU 88 HG -0.03 0.09 -0.16 -0.04 1.64 1.50 1x51A11 LEU 88 HD13 0.09 -0.01 0.01 -0.04 0.93 0.97 1x51A11 LEU 88 HD23 -0.04 -0.01 -0.17 -0.04 0.89 0.63 1x51A11 GLY 89 H -0.46 0.08 0.04 -0.55 8.43 7.55 1x51A11 GLY 89 HA2 -0.11 -0.04 0.36 -0.51 4.01 3.71 1x51A11 GLY 89 HA3 -0.12 0.12 0.46 -0.51 4.01 3.96 1x51A11 GLU 90 H 0.00 0.20 0.25 -0.55 8.60 8.50 1x51A11 GLU 90 HA 0.07 -0.01 0.80 -0.75 4.29 4.40 1x51A11 GLU 90 HB2 0.14 0.09 0.15 -0.04 2.09 2.43 1x51A11 GLU 90 HB3 0.19 0.03 -0.20 -0.04 1.99 1.97 1x51A11 GLU 90 HG2 0.08 -0.04 -0.28 -0.04 2.34 2.06 1x51A11 GLU 90 HG3 0.09 0.01 -0.08 -0.04 2.34 2.31 1x51A11 VAL 91 H 0.15 0.69 0.24 -0.55 8.24 8.77 1x51A11 VAL 91 HA 0.09 0.13 0.83 -0.75 4.13 4.43 1x51A11 VAL 91 HB 0.16 -0.01 0.00 -0.04 2.12 2.23 1x51A11 VAL 91 HG13 0.09 0.01 -0.17 -0.04 0.97 0.86 1x51A11 VAL 91 HG23 0.09 0.05 -0.29 -0.04 0.95 0.76 1x51A11 VAL 92 H 0.08 0.22 0.05 -0.55 8.24 8.04 1x51A11 VAL 92 HA 0.17 0.25 1.10 -0.75 4.13 4.90 1x51A11 VAL 92 HB 0.04 -0.04 0.17 -0.04 2.12 2.25 1x51A11 VAL 92 HG13 0.03 0.07 -0.08 -0.04 0.97 0.95 1x51A11 VAL 92 HG23 0.07 -0.02 -0.04 -0.04 0.95 0.93 1x51A11 HIS 93 H 0.24 0.22 0.11 -0.55 8.41 8.43 1x51A11 HIS 93 HA -0.17 0.15 0.86 -0.75 4.63 4.72 1x51A11 HIS 93 HB2 -0.08 -0.02 -0.02 -0.04 3.26 3.10 1x51A11 HIS 93 HB3 -0.12 -0.02 0.09 -0.04 3.20 3.10 1x51A11 HIS 93 HD2 -0.11 0.01 -0.07 -0.04 6.97 6.76 1x51A11 HIS 93 HE1 -0.35 0.02 -0.07 -0.04 7.75 7.30 1x51A11 THR 94 H -0.54 0.17 0.18 -0.55 8.28 7.55 1x51A11 THR 94 HA -0.08 0.18 0.95 -0.75 4.39 4.68 1x51A11 THR 94 HB -0.10 0.05 0.05 -0.04 4.32 4.28 1x51A11 THR 94 HG23 -0.05 0.01 0.01 -0.04 1.22 1.14 1x51A11 PHE 95 H 0.17 0.48 0.23 -0.55 8.34 8.67 1x51A11 PHE 95 HA 0.08 0.16 0.80 -0.75 4.62 4.90 1x51A11 PHE 95 HB2 -0.00 0.06 -0.05 -0.04 3.15 3.11 1x51A11 PHE 95 HB3 -0.00 -0.11 0.12 -0.04 3.06 3.02 1x51A11 PHE 95 HD2 0.08 0.03 -0.06 -0.04 7.28 7.29 1x51A11 PHE 95 HE2 -0.17 -0.02 -0.02 -0.04 7.38 7.14 1x51A11 PHE 95 HZ -0.33 -0.12 -0.04 -0.04 7.32 6.79 1x51A11 SER 96 H 0.12 0.11 0.11 -0.55 8.46 8.25 1x51A11 SER 96 HA -0.02 0.01 0.38 -0.75 4.49 4.11 1x51A11 SER 96 HB2 -0.25 -0.00 0.14 -0.04 3.95 3.80 1x51A11 SER 96 HB3 -0.07 0.05 0.03 -0.04 3.93 3.90 1x51A11 HIS 97 H 0.04 0.11 0.25 -0.55 8.41 8.27 1x51A11 HIS 97 HA 0.03 0.01 0.34 -0.75 4.63 4.26 1x51A11 HIS 97 HB2 0.02 -0.01 0.21 -0.04 3.26 3.44 1x51A11 HIS 97 HB3 0.03 -0.04 0.04 -0.04 3.20 3.19 1x51A11 HIS 97 HD2 0.03 -0.09 0.04 -0.04 6.97 6.90 1x51A11 HIS 97 HE1 0.02 -0.05 -0.06 -0.04 7.75 7.62 1x51A11 ILE 98 H 0.02 0.62 -0.45 -0.55 8.25 7.89 1x51A11 ILE 98 HA 0.08 0.09 0.74 -0.75 4.18 4.34 1x51A11 ILE 98 HB 0.11 -0.18 -0.28 -0.04 1.89 1.50 1x51A11 ILE 98 HG12 0.05 -0.15 -0.21 -0.04 1.49 1.13 1x51A11 ILE 98 HG13 -0.12 0.24 -0.80 -0.04 1.21 0.49 1x51A11 ILE 98 HG23 0.10 -0.03 -0.32 -0.04 0.93 0.64 1x51A11 ILE 98 HD13 -0.16 -0.03 -0.11 -0.04 0.88 0.54 1x51A11 LYS 99 H 0.08 0.52 0.22 -0.55 8.42 8.69 1x51A11 LYS 99 HA 0.10 0.08 1.03 -0.75 4.32 4.78 1x51A11 LYS 99 HB2 0.03 -0.06 -0.10 -0.04 1.87 1.70 1x51A11 LYS 99 HB3 0.02 0.05 0.15 -0.04 1.79 1.97 1x51A11 LYS 99 HG2 0.03 0.09 -0.16 -0.04 1.46 1.39 1x51A11 LYS 99 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 1x51A11 LYS 99 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 1x51A11 LYS 99 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 1x51A11 LYS 99 HE2 0.00 0.03 -0.13 -0.04 2.99 2.86 1x51A11 LYS 99 HE3 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1x51A11 LEU 100 H 0.23 0.40 0.22 -0.55 8.37 8.67 1x51A11 LEU 100 HA 0.09 0.34 0.97 -0.75 4.35 4.99 1x51A11 LEU 100 HB2 0.60 0.06 0.21 -0.04 1.64 2.47 1x51A11 LEU 100 HB3 0.49 -0.05 0.00 -0.04 1.64 2.05 1x51A11 LEU 100 HG 0.33 -0.09 -0.03 -0.04 1.64 1.81 1x51A11 LEU 100 HD13 -0.00 0.08 0.01 -0.04 0.93 0.97 1x51A11 LEU 100 HD23 0.19 -0.01 -0.28 -0.04 0.89 0.74 1x51A11 THR 101 H -0.06 0.58 0.34 -0.55 8.28 8.58 1x51A11 THR 101 HA 0.10 0.14 1.01 -0.75 4.39 4.89 1x51A11 THR 101 HB -0.11 -0.08 0.24 -0.04 4.32 4.33 1x51A11 THR 101 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.09 1x51A11 TYR 102 H 0.30 0.48 0.22 -0.55 8.29 8.74 1x51A11 TYR 102 HA 0.15 0.37 1.04 -0.75 4.56 5.36 1x51A11 TYR 102 HB2 0.13 0.21 0.21 -0.04 3.06 3.57 1x51A11 TYR 102 HB3 0.14 -0.01 -0.06 -0.04 2.98 3.02 1x51A11 TYR 102 HD2 0.14 0.02 -0.11 -0.04 7.15 7.17 1x51A11 TYR 102 HE2 0.12 0.02 -0.10 -0.04 6.85 6.84 1x51A11 GLN 103 H 0.26 0.43 0.41 -0.55 8.47 9.03 1x51A11 GLN 103 HA 0.20 0.07 0.92 -0.75 4.36 4.80 1x51A11 GLN 103 HB2 0.40 -0.07 0.23 -0.04 2.15 2.66 1x51A11 GLN 103 HB3 0.35 0.08 -0.01 -0.04 2.02 2.40 1x51A11 GLN 103 HG2 0.28 0.04 -0.13 -0.04 2.40 2.55 1x51A11 GLN 103 HG3 0.34 -0.02 -0.06 -0.04 2.39 2.61 1x51A11 GLN 103 HE21 0.17 -0.02 -0.33 -0.04 6.97 6.75 1x51A11 GLN 103 HE22 0.14 -0.02 -0.12 -0.04 7.69 7.65 1x51A11 VAL 104 H 0.06 0.15 0.20 -0.55 8.24 8.10 1x51A11 VAL 104 HA 0.08 0.04 0.51 -0.75 4.13 4.01 1x51A11 VAL 104 HB -0.12 0.30 -0.14 -0.04 2.12 2.12 1x51A11 VAL 104 HG13 -0.02 0.03 -0.09 -0.04 0.97 0.86 1x51A11 VAL 104 HG23 0.07 -0.06 -0.17 -0.04 0.95 0.75 1x51A11 TYR 105 H 0.09 0.26 0.29 -0.55 8.29 8.38 1x51A11 TYR 105 HA 0.01 0.15 1.00 -0.75 4.56 4.97 1x51A11 TYR 105 HB2 0.02 0.21 0.08 -0.04 3.06 3.33 1x51A11 TYR 105 HB3 0.01 -0.04 -0.08 -0.04 2.98 2.83 1x51A11 TYR 105 HD2 0.09 0.14 -0.34 -0.04 7.15 6.99 1x51A11 TYR 105 HE2 0.11 -0.08 -0.11 -0.04 6.85 6.73 1x51A11 GLY 106 H 0.06 0.42 0.29 -0.55 8.43 8.66 1x51A11 GLY 106 HA2 -0.49 0.05 0.86 -0.51 4.01 3.93 1x51A11 GLY 106 HA3 0.08 0.09 0.37 -0.51 4.01 4.04 1x51A11 LEU 107 H -0.31 0.42 0.25 -0.55 8.37 8.18 1x51A11 LEU 107 HA 0.05 0.07 0.58 -0.75 4.35 4.30 1x51A11 LEU 107 HB2 -0.00 0.03 -0.35 -0.04 1.64 1.27 1x51A11 LEU 107 HB3 -0.05 0.02 -0.01 -0.04 1.64 1.56 1x51A11 LEU 107 HG 0.01 -0.00 -0.11 -0.04 1.64 1.49 1x51A11 LEU 107 HD13 0.01 -0.02 -0.31 -0.04 0.93 0.57 1x51A11 LEU 107 HD23 0.07 0.01 -0.14 -0.04 0.89 0.78 1x51A11 ALA 108 H 0.11 0.22 0.12 -0.55 8.40 8.30 1x51A11 ALA 108 HA 0.06 0.23 1.10 -0.75 4.34 4.98 1x51A11 ALA 108 HB3 0.12 0.01 -0.05 -0.04 1.41 1.44 1x51A11 LEU 109 H 0.07 0.60 0.32 -0.55 8.37 8.82 1x51A11 LEU 109 HA -0.05 0.03 0.82 -0.75 4.35 4.40 1x51A11 LEU 109 HB2 0.04 0.07 0.27 -0.04 1.64 1.98 1x51A11 LEU 109 HB3 -0.00 -0.16 0.03 -0.04 1.64 1.46 1x51A11 LEU 109 HG 0.03 0.01 -0.03 -0.04 1.64 1.61 1x51A11 LEU 109 HD13 0.05 0.05 -0.00 -0.04 0.93 0.99 1x51A11 LEU 109 HD23 -0.08 -0.00 0.03 -0.04 0.89 0.80 1x51A11 GLU 110 H 0.06 0.15 0.20 -0.55 8.60 8.46 1x51A11 GLU 110 HA 0.07 0.12 0.41 -0.75 4.29 4.14 1x51A11 GLU 110 HB2 0.24 0.01 0.15 -0.04 2.09 2.45 1x51A11 GLU 110 HB3 0.11 -0.03 0.03 -0.04 1.99 2.05 1x51A11 GLU 110 HG2 0.08 -0.01 0.00 -0.04 2.34 2.37 1x51A11 GLU 110 HG3 0.06 0.03 -0.03 -0.04 2.34 2.35 1x51A11 GLY 111 H 0.02 -0.11 -0.05 -0.55 8.43 7.74 1x51A11 GLY 111 HA2 0.01 0.09 0.15 -0.51 4.01 3.75 1x51A11 GLY 111 HA3 0.02 0.14 0.51 -0.51 4.01 4.17 1x51A11 GLN 112 H -0.01 -0.02 0.05 -0.55 8.47 7.94 1x51A11 GLN 112 HA 0.00 0.16 0.65 -0.75 4.36 4.42 1x51A11 GLN 112 HB2 -0.03 -0.02 0.18 -0.04 2.15 2.23 1x51A11 GLN 112 HB3 -0.02 0.06 0.04 -0.04 2.02 2.06 1x51A11 GLN 112 HG2 -0.00 0.02 -0.03 -0.04 2.40 2.35 1x51A11 GLN 112 HG3 -0.08 -0.11 0.10 -0.04 2.39 2.27 1x51A11 GLN 112 HE21 0.01 0.04 -0.00 -0.04 6.97 6.98 1x51A11 GLN 112 HE22 0.01 -0.02 -0.00 -0.04 7.69 7.63 1x51A11 THR 113 H -0.02 0.11 0.07 -0.55 8.28 7.89 1x51A11 THR 113 HA -0.02 0.17 0.64 -0.75 4.39 4.44 1x51A11 THR 113 HB -0.01 0.13 0.00 -0.04 4.32 4.40 1x51A11 THR 113 HG23 -0.01 -0.02 -0.15 -0.04 1.22 1.00 1x51A11 PRO 114 HA -0.07 0.06 0.37 -0.51 4.44 4.29 1x51A11 PRO 114 HB2 -0.10 -0.06 0.01 -0.04 2.28 2.09 1x51A11 PRO 114 HB3 -0.07 0.06 0.06 -0.04 2.02 2.03 1x51A11 PRO 114 HG2 -0.04 0.07 -0.09 -0.04 2.03 1.93 1x51A11 PRO 114 HG3 -0.04 0.04 -0.00 -0.04 2.03 1.99 1x51A11 PRO 114 HD2 -0.03 0.13 0.16 -0.04 3.68 3.89 1x51A11 PRO 114 HD3 -0.03 0.14 0.03 -0.04 3.65 3.75 1x51A11 VAL 115 H -0.19 -0.06 0.14 -0.55 8.24 7.58 1x51A11 VAL 115 HA -0.05 0.31 0.89 -0.75 4.13 4.53 1x51A11 VAL 115 HB -0.04 0.02 -0.09 -0.04 2.12 1.97 1x51A11 VAL 115 HG13 -0.57 -0.07 0.06 -0.04 0.97 0.35 1x51A11 VAL 115 HG23 0.03 0.05 0.08 -0.04 0.95 1.07 1x51A11 THR 116 H -0.27 -0.05 0.14 -0.55 8.28 7.55 1x51A11 THR 116 HA -0.20 -0.03 0.31 -0.75 4.39 3.72 1x51A11 THR 116 HB -0.08 -0.02 0.17 -0.04 4.32 4.36 1x51A11 THR 116 HG23 -0.10 -0.05 -0.04 -0.04 1.22 0.99 1x51A11 THR 117 H -0.16 0.04 -0.62 -0.55 8.28 6.99 1x51A11 THR 117 HA 0.00 -0.01 0.50 -0.75 4.39 4.12 1x51A11 THR 117 HB -0.01 0.10 -0.19 -0.04 4.32 4.18 1x51A11 THR 117 HG23 0.03 0.06 -0.11 -0.04 1.22 1.16 1x51A11 VAL 118 H 0.10 0.17 0.13 -0.55 8.24 8.09 1x51A11 VAL 118 HA 0.27 0.43 0.67 -0.75 4.13 4.75 1x51A11 VAL 118 HB 0.47 -0.01 -0.21 -0.04 2.12 2.33 1x51A11 VAL 118 HG13 0.22 -0.02 -0.06 -0.04 0.97 1.07 1x51A11 VAL 118 HG23 0.40 0.05 -0.18 -0.04 0.95 1.18 1x51A11 PRO 119 HA 0.12 0.04 0.47 -0.51 4.44 4.56 1x51A11 PRO 119 HB2 0.12 0.04 0.02 -0.04 2.28 2.42 1x51A11 PRO 119 HB3 0.06 0.02 0.15 -0.04 2.02 2.22 1x51A11 PRO 119 HG2 0.54 -0.14 -0.01 -0.04 2.03 2.38 1x51A11 PRO 119 HG3 0.07 0.45 0.23 -0.04 2.03 2.73 1x51A11 PRO 119 HD2 0.44 -0.03 0.28 -0.04 3.68 4.33 1x51A11 PRO 119 HD3 0.22 0.38 0.27 -0.04 3.65 4.48 1x51A11 PRO 120 HA 0.14 0.02 0.51 -0.51 4.44 4.61 1x51A11 PRO 120 HB2 0.08 0.02 0.08 -0.04 2.28 2.42 1x51A11 PRO 120 HB3 0.08 0.00 0.14 -0.04 2.02 2.21 1x51A11 PRO 120 HG2 0.07 0.06 0.19 -0.04 2.03 2.30 1x51A11 PRO 120 HG3 0.06 0.01 0.13 -0.04 2.03 2.19 1x51A11 PRO 120 HD2 0.08 0.14 0.24 -0.04 3.68 4.09 1x51A11 PRO 120 HD3 0.08 0.12 0.23 -0.04 3.65 4.04 1x51A11 GLY 121 H 0.19 0.20 0.28 -0.55 8.43 8.55 1x51A11 GLY 121 HA2 0.07 -0.05 0.31 -0.51 4.01 3.83 1x51A11 GLY 121 HA3 0.20 0.24 0.87 -0.51 4.01 4.82 1x51A11 ALA 122 H 0.26 0.34 0.14 -0.55 8.40 8.59 1x51A11 ALA 122 HA -0.06 0.14 1.08 -0.75 4.34 4.75 1x51A11 ALA 122 HB3 -0.01 0.01 -0.06 -0.04 1.41 1.31 1x51A11 ARG 123 H 0.03 0.72 0.35 -0.55 8.46 9.00 1x51A11 ARG 123 HA 0.14 0.14 0.81 -0.75 4.34 4.68 1x51A11 ARG 123 HB2 -0.18 -0.04 0.00 -0.04 1.90 1.64 1x51A11 ARG 123 HB3 -0.05 0.02 -0.22 -0.04 1.80 1.50 1x51A11 ARG 123 HG2 -0.11 0.19 -0.00 -0.04 1.67 1.71 1x51A11 ARG 123 HG3 -0.22 -0.11 -0.30 -0.04 1.67 1.00 1x51A11 ARG 123 HD2 -2.11 0.02 -0.13 -0.04 3.22 0.97 1x51A11 ARG 123 HD3 -1.00 -0.03 -0.16 -0.04 3.22 1.99 1x51A11 TRP 124 H 0.24 0.19 0.10 -0.55 7.97 7.95 1x51A11 TRP 124 HA 0.01 0.25 1.10 -0.75 4.62 5.21 1x51A11 TRP 124 HB2 0.01 -0.03 0.12 -0.04 3.23 3.28 1x51A11 TRP 124 HB3 0.01 -0.02 -0.02 -0.04 3.23 3.15 1x51A11 TRP 124 HD1 0.06 -0.00 -0.24 -0.04 7.22 6.99 1x51A11 TRP 124 HE1 0.10 0.15 -0.15 -0.04 10.20 10.25 1x51A11 TRP 124 HE3 0.02 -0.03 -0.28 -0.04 7.59 7.26 1x51A11 TRP 124 HZ2 0.07 0.01 -0.09 -0.04 7.44 7.39 1x51A11 TRP 124 HZ3 0.02 0.13 -0.11 -0.04 7.13 7.12 1x51A11 TRP 124 HH2 0.02 -0.02 -0.21 -0.04 7.19 6.94 1x51A11 LEU 125 H 0.01 0.40 0.17 -0.55 8.37 8.39 1x51A11 LEU 125 HA 0.06 0.18 0.91 -0.75 4.35 4.75 1x51A11 LEU 125 HB2 -0.02 -0.12 0.05 -0.04 1.64 1.51 1x51A11 LEU 125 HB3 -0.08 0.07 -0.12 -0.04 1.64 1.46 1x51A11 LEU 125 HG -0.07 0.04 -0.17 -0.04 1.64 1.40 1x51A11 LEU 125 HD13 0.08 0.01 -0.38 -0.04 0.93 0.59 1x51A11 LEU 125 HD23 -0.20 0.02 -0.22 -0.04 0.89 0.45 1x51A11 THR 126 H 0.04 0.12 0.19 -0.55 8.28 8.08 1x51A11 THR 126 HA 0.09 0.16 0.79 -0.75 4.39 4.68 1x51A11 THR 126 HB 0.06 0.09 0.23 -0.04 4.32 4.67 1x51A11 THR 126 HG23 0.05 0.05 0.12 -0.04 1.22 1.40 1x51A11 GLN 127 H 0.08 0.25 0.13 -0.55 8.47 8.39 1x51A11 GLN 127 HA -0.01 0.12 0.29 -0.75 4.36 4.01 1x51A11 GLN 127 HB2 0.13 -0.02 0.04 -0.04 2.15 2.26 1x51A11 GLN 127 HB3 0.25 0.08 -0.02 -0.04 2.02 2.29 1x51A11 GLN 127 HG2 0.23 0.09 -0.05 -0.04 2.40 2.63 1x51A11 GLN 127 HG3 0.20 0.03 -0.03 -0.04 2.39 2.55 1x51A11 GLN 127 HE21 0.10 0.03 -0.11 -0.04 6.97 6.95 1x51A11 GLN 127 HE22 0.12 -0.00 -0.68 -0.04 7.69 7.08 1x51A11 GLU 128 H 0.04 0.00 -0.37 -0.55 8.60 7.73 1x51A11 GLU 128 HA 0.07 0.14 0.44 -0.75 4.29 4.19 1x51A11 GLU 128 HB2 0.04 -0.09 0.07 -0.04 2.09 2.06 1x51A11 GLU 128 HB3 0.05 0.07 -0.04 -0.04 1.99 2.02 1x51A11 GLU 128 HG2 0.10 0.05 -0.03 -0.04 2.34 2.41 1x51A11 GLU 128 HG3 0.06 -0.03 0.01 -0.04 2.34 2.34 1x51A11 GLU 129 H 0.02 -0.03 -0.13 -0.55 8.60 7.92 1x51A11 GLU 129 HA -0.03 0.05 0.31 -0.75 4.29 3.87 1x51A11 GLU 129 HB2 -0.00 -0.04 0.16 -0.04 2.09 2.16 1x51A11 GLU 129 HB3 -0.06 0.08 -0.06 -0.04 1.99 1.91 1x51A11 GLU 129 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.32 1x51A11 GLU 129 HG3 -0.02 -0.04 0.10 -0.04 2.34 2.34 1x51A11 PHE 130 H 0.07 0.45 -0.40 -0.55 8.34 7.91 1x51A11 PHE 130 HA -0.16 -0.00 0.17 -0.75 4.62 3.87 1x51A11 PHE 130 HB2 -0.08 -0.04 -0.12 -0.04 3.15 2.87 1x51A11 PHE 130 HB3 -0.28 0.14 0.00 -0.04 3.06 2.88 1x51A11 PHE 130 HD2 -0.58 -0.02 -0.13 -0.04 7.28 6.51 1x51A11 PHE 130 HE2 -0.66 -0.04 -0.08 -0.04 7.38 6.56 1x51A11 PHE 130 HZ -0.06 -0.06 -0.29 -0.04 7.32 6.86 1x51A11 HIS 131 H -0.04 0.25 -0.20 -0.55 8.41 7.88 1x51A11 HIS 131 HA -0.33 -0.02 0.31 -0.75 4.63 3.84 1x51A11 HIS 131 HB2 -0.06 0.19 0.19 -0.04 3.26 3.54 1x51A11 HIS 131 HB3 -0.08 -0.03 -0.01 -0.04 3.20 3.05 1x51A11 HIS 131 HD2 -0.03 -0.06 0.02 -0.04 6.97 6.86 1x51A11 HIS 131 HE1 0.21 -0.01 0.04 -0.04 7.75 7.94 1x51A11 THR 132 H -0.01 0.20 -0.15 -0.55 8.28 7.77 1x51A11 THR 132 HA -0.07 -0.04 0.39 -0.75 4.39 3.91 1x51A11 THR 132 HB -0.06 -0.07 0.01 -0.04 4.32 4.16 1x51A11 THR 132 HG23 -0.02 -0.02 0.02 -0.04 1.22 1.16 1x51A11 ALA 133 H -0.18 0.56 -0.15 -0.55 8.40 8.08 1x51A11 ALA 133 HA -0.17 -0.14 0.31 -0.75 4.34 3.57 1x51A11 ALA 133 HB3 -0.28 -0.02 -0.05 -0.04 1.41 1.01 1x51A11 ALA 134 H -0.08 0.01 0.15 -0.55 8.40 7.93 1x51A11 ALA 134 HA -0.07 0.11 0.55 -0.75 4.34 4.18 1x51A11 ALA 134 HB3 0.06 -0.03 0.18 -0.04 1.41 1.57 1x51A11 VAL 135 H -0.15 0.34 0.31 -0.55 8.24 8.19 1x51A11 VAL 135 HA -0.12 0.23 0.89 -0.75 4.13 4.38 1x51A11 VAL 135 HB -0.37 -0.01 -0.04 -0.04 2.12 1.66 1x51A11 VAL 135 HG13 -0.15 -0.13 0.04 -0.04 0.97 0.69 1x51A11 VAL 135 HG23 -0.68 -0.02 -0.53 -0.04 0.95 -0.32 1x51A11 SER 136 H -0.10 0.17 0.06 -0.55 8.46 8.05 1x51A11 SER 136 HA -0.06 0.12 0.47 -0.75 4.49 4.26 1x51A11 SER 136 HB2 -0.08 0.13 0.05 -0.04 3.95 4.00 1x51A11 SER 136 HB3 -0.10 -0.06 0.05 -0.04 3.93 3.78 1x51A11 THR 137 H -0.04 0.16 0.14 -0.55 8.28 7.99 1x51A11 THR 137 HA 0.01 0.14 0.31 -0.75 4.39 4.09 1x51A11 THR 137 HB -0.16 -0.13 0.13 -0.04 4.32 4.11 1x51A11 THR 137 HG23 0.15 0.02 -0.12 -0.04 1.22 1.23 1x51A11 ALA 138 H -0.10 0.07 -0.15 -0.55 8.40 7.68 1x51A11 ALA 138 HA 0.05 0.05 0.25 -0.75 4.34 3.93 1x51A11 ALA 138 HB3 -0.16 0.02 0.01 -0.04 1.41 1.24 1x51A11 MET 139 H -0.14 0.05 -0.19 -0.55 8.47 7.64 1x51A11 MET 139 HA 0.04 0.02 0.30 -0.75 4.52 4.13 1x51A11 MET 139 HB2 -0.03 0.09 0.08 -0.04 2.15 2.25 1x51A11 MET 139 HB3 -0.02 -0.01 0.03 -0.04 2.03 1.99 1x51A11 MET 139 HG2 -0.14 -0.10 0.02 -0.04 2.63 2.38 1x51A11 MET 139 HG3 -0.09 0.07 0.01 -0.04 2.56 2.51 1x51A11 MET 139 HE3 0.13 0.00 -0.05 -0.04 2.10 2.14 1x51A11 LYS 140 H 0.07 0.61 -0.22 -0.55 8.42 8.32 1x51A11 LYS 140 HA 0.50 -0.02 0.28 -0.75 4.32 4.33 1x51A11 LYS 140 HB2 0.08 0.18 0.07 -0.04 1.87 2.15 1x51A11 LYS 140 HB3 0.15 -0.08 -0.01 -0.04 1.79 1.81 1x51A11 LYS 140 HG2 -0.20 -0.02 -0.06 -0.04 1.46 1.15 1x51A11 LYS 140 HG3 -0.07 0.08 -0.42 -0.04 1.46 1.02 1x51A11 LYS 140 HD2 -0.10 0.14 -0.02 -0.04 1.69 1.66 1x51A11 LYS 140 HD3 -0.01 -0.12 -0.06 -0.04 1.68 1.45 1x51A11 LYS 140 HE2 -0.21 0.03 0.05 -0.04 2.99 2.81 1x51A11 LYS 140 HE3 -0.11 0.15 0.07 -0.04 2.99 3.07 1x51A11 LYS 141 H 0.14 0.66 -0.39 -0.55 8.42 8.27 1x51A11 LYS 141 HA 0.18 -0.03 0.52 -0.75 4.32 4.24 1x51A11 LYS 141 HB2 0.10 0.15 0.12 -0.04 1.87 2.21 1x51A11 LYS 141 HB3 0.10 -0.08 0.03 -0.04 1.79 1.80 1x51A11 LYS 141 HG2 0.09 -0.06 -0.03 -0.04 1.46 1.43 1x51A11 LYS 141 HG3 0.10 0.27 -0.05 -0.04 1.46 1.74 1x51A11 LYS 141 HD2 0.15 -0.10 -0.23 -0.04 1.69 1.46 1x51A11 LYS 141 HD3 0.11 -0.05 -0.11 -0.04 1.68 1.59 1x51A11 LYS 141 HE2 0.06 0.01 -0.04 -0.04 2.99 2.99 1x51A11 LYS 141 HE3 0.06 -0.03 -0.07 -0.04 2.99 2.91 1x51A11 VAL 142 H 0.18 0.54 0.00 -0.55 8.24 8.42 1x51A11 VAL 142 HA 0.12 -0.00 0.25 -0.75 4.13 3.74 1x51A11 VAL 142 HB 0.28 0.22 0.10 -0.04 2.12 2.68 1x51A11 VAL 142 HG13 0.08 -0.02 -0.14 -0.04 0.97 0.85 1x51A11 VAL 142 HG23 0.13 -0.02 -0.13 -0.04 0.95 0.89 1x51A11 PHE 143 H 0.38 0.32 -0.83 -0.55 8.34 7.66 1x51A11 PHE 143 HA 0.02 0.07 0.49 -0.75 4.62 4.46 1x51A11 PHE 143 HB2 0.04 0.01 0.02 -0.04 3.15 3.17 1x51A11 PHE 143 HB3 0.24 0.16 0.19 -0.04 3.06 3.61 1x51A11 PHE 143 HD2 -0.04 0.01 -0.06 -0.04 7.28 7.15 1x51A11 PHE 143 HE2 0.05 -0.04 -0.06 -0.04 7.38 7.28 1x51A11 PHE 143 HZ -0.02 -0.07 -0.08 -0.04 7.32 7.11 1x51A11 ARG 144 H 0.40 0.32 0.10 -0.55 8.46 8.73 1x51A11 ARG 144 HA 0.02 -0.02 0.35 -0.75 4.34 3.93 1x51A11 ARG 144 HB2 0.10 -0.04 0.11 -0.04 1.90 2.04 1x51A11 ARG 144 HB3 0.24 0.03 0.18 -0.04 1.80 2.21 1x51A11 ARG 144 HG2 0.11 0.29 0.10 -0.04 1.67 2.13 1x51A11 ARG 144 HG3 0.05 -0.02 -0.27 -0.04 1.67 1.39 1x51A11 ARG 144 HD2 0.07 -0.04 0.01 -0.04 3.22 3.22 1x51A11 ARG 144 HD3 0.12 0.00 0.05 -0.04 3.22 3.36 1x51A11 VAL 145 H 0.05 0.28 -0.79 -0.55 8.24 7.24 1x51A11 VAL 145 HA -0.04 0.01 0.50 -0.75 4.13 3.86 1x51A11 VAL 145 HB 0.02 0.07 -0.05 -0.04 2.12 2.12 1x51A11 VAL 145 HG13 -0.05 -0.02 -0.04 -0.04 0.97 0.82 1x51A11 VAL 145 HG23 0.04 -0.02 -0.06 -0.04 0.95 0.86 1x51A11 TYR 146 H -0.01 0.32 -0.13 -0.55 8.29 7.92 1x51A11 TYR 146 HA -0.16 0.07 0.40 -0.75 4.56 4.11 1x51A11 TYR 146 HB2 -0.18 -0.06 0.04 -0.04 3.06 2.82 1x51A11 TYR 146 HB3 -0.29 0.09 0.25 -0.04 2.98 2.98 1x51A11 TYR 146 HD2 -0.31 -0.00 -0.02 -0.04 7.15 6.78 1x51A11 TYR 146 HE2 -0.13 -0.05 -0.10 -0.04 6.85 6.53 1x51A11 GLN 147 H -0.42 0.48 -0.26 -0.55 8.47 7.73 1x51A11 GLN 147 HA -0.75 -0.04 0.27 -0.75 4.36 3.09 1x51A11 GLN 147 HB2 -0.26 0.13 0.08 -0.04 2.15 2.07 1x51A11 GLN 147 HB3 -0.27 -0.07 -0.05 -0.04 2.02 1.59 1x51A11 GLN 147 HG2 -0.87 -0.05 -0.07 -0.04 2.40 1.37 1x51A11 GLN 147 HG3 -0.83 0.12 -0.24 -0.04 2.39 1.40 1x51A11 GLN 147 HE21 -0.10 -0.01 -0.06 -0.04 6.97 6.76 1x51A11 GLN 147 HE22 0.17 -0.03 -0.05 -0.04 7.69 7.74 1x51A11 GLY 148 H -0.19 0.26 -0.20 -0.55 8.43 7.75 1x51A11 GLY 148 HA2 -0.13 0.01 0.49 -0.51 4.01 3.86 1x51A11 GLY 148 HA3 -0.10 -0.05 0.25 -0.51 4.01 3.60 1x51A11 GLN 149 H -0.11 0.20 0.03 -0.55 8.47 8.04 1x51A11 GLN 149 HA -0.08 0.22 0.88 -0.75 4.36 4.63 1x51A11 GLN 149 HB2 -0.04 -0.01 0.04 -0.04 2.15 2.09 1x51A11 GLN 149 HB3 -0.10 0.17 -0.07 -0.04 2.02 1.98 1x51A11 GLN 149 HG2 -0.09 -0.02 0.13 -0.04 2.40 2.38 1x51A11 GLN 149 HG3 -0.05 -0.03 0.11 -0.04 2.39 2.38 1x51A11 GLN 149 HE21 -0.04 -0.02 0.02 -0.04 6.97 6.89 1x51A11 GLN 149 HE22 -0.03 -0.04 0.00 -0.04 7.69 7.57 1x51A11 SER 150 H -0.06 0.25 -0.13 -0.55 8.46 7.97 1x51A11 SER 150 HA -0.03 -0.02 0.27 -0.75 4.49 3.96 1x51A11 SER 150 HB2 -0.03 -0.01 0.03 -0.04 3.95 3.90 1x51A11 SER 150 HB3 -0.02 0.12 -0.04 -0.04 3.93 3.94 1x51A11 GLY 151 H -0.05 -0.09 -0.68 -0.55 8.43 7.06 1x51A11 GLY 151 HA2 -0.03 0.05 0.43 -0.51 4.01 3.96 1x51A11 GLY 151 HA3 -0.03 0.10 0.36 -0.51 4.01 3.92 1x51A11 PRO 152 HA -0.04 0.05 0.42 -0.51 4.44 4.35 1x51A11 PRO 152 HB2 -0.02 0.06 -0.12 -0.04 2.28 2.15 1x51A11 PRO 152 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 1x51A11 PRO 152 HG2 -0.02 0.03 -0.02 -0.04 2.03 1.98 1x51A11 PRO 152 HG3 -0.02 0.03 -0.01 -0.04 2.03 2.00 1x51A11 PRO 152 HD2 -0.02 0.16 0.05 -0.04 3.68 3.83 1x51A11 PRO 152 HD3 -0.03 0.03 0.00 -0.04 3.65 3.61 1x51A11 SER 153 H -0.03 0.12 0.12 -0.55 8.46 8.12 1x51A11 SER 153 HA -0.02 0.14 0.79 -0.75 4.49 4.65 1x51A11 SER 153 HB2 -0.03 0.04 0.06 -0.04 3.95 3.98 1x51A11 SER 153 HB3 -0.02 -0.03 0.07 -0.04 3.93 3.91 1x51A11 SER 154 H -0.01 0.15 0.12 -0.55 8.46 8.18 1x51A11 SER 154 HA -0.01 -0.00 0.32 -0.75 4.49 4.05 1x51A11 SER 154 HB2 -0.01 -0.00 0.02 -0.04 3.95 3.93 1x51A11 SER 154 HB3 -0.01 0.04 0.11 -0.04 3.93 4.03 1x51A11 GLY 155 H -0.01 0.12 0.09 -0.55 8.43 8.09 1x51A11 GLY 155 HA2 -0.00 0.01 0.17 -0.51 4.01 3.68 1x51A11 GLY 155 HA3 -0.00 0.26 0.74 -0.51 4.01 4.49