============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 3 1.000 21.017 8.568 -18.266 -99.200 -91.000 PHE 66 1.000 15.681 19.131 -22.345 -99.200 -91.000 PHE 71 1.000 14.713 18.104 -17.777 -99.200 -91.000 PHE 72 1.000 7.991 18.767 -23.438 -99.200 -91.000 TYR 83 0.840 7.126 24.128 -22.466 -99.200 -91.000 TRP 94 1.040 21.283 17.592 -8.500 -99.200 -91.000 TRP6 94 1.020 20.750 15.378 -9.151 -99.200 -91.000 PHE 101 1.000 18.257 18.371 -12.327 -99.200 -91.000 TYR 102 0.840 25.758 16.830 -15.681 -99.200 -91.000 TRP 109 1.040 21.387 13.707 -3.706 -99.200 -91.000 TRP6 109 1.020 19.297 13.787 -4.796 -99.200 -91.000 TYR 116 0.840 9.539 22.875 -7.119 -99.200 -91.000 TYR 129 0.840 -1.397 17.929 -19.492 -99.200 -91.000 TYR 137 0.840 27.162 5.084 -14.695 -99.200 -91.000 TRP 138 1.040 26.007 13.355 -18.318 -99.200 -91.000 TRP6 138 1.020 27.451 15.195 -18.487 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w5pB1 GLY 0 HA2 -1.04 -0.11 0.39 -0.51 4.01 2.75 2w5pB1 GLY 0 HA3 -0.23 -0.06 0.08 -0.51 4.01 3.29 2w5pB1 SER 1 H -1.35 0.99 0.41 -0.55 8.46 7.97 2w5pB1 SER 1 HA -0.06 0.11 0.87 -0.75 4.49 4.66 2w5pB1 SER 1 HB2 -0.20 0.02 -0.20 -0.04 3.95 3.52 2w5pB1 SER 1 HB3 -0.29 -0.07 0.02 -0.04 3.93 3.55 2w5pB1 PHE 2 H 0.26 0.17 0.12 -0.55 8.34 8.33 2w5pB1 PHE 2 HA 0.16 0.20 0.70 -0.75 4.62 4.93 2w5pB1 PHE 2 HB2 0.36 -0.02 -0.09 -0.04 3.15 3.35 2w5pB1 PHE 2 HB3 0.13 0.00 0.05 -0.04 3.06 3.20 2w5pB1 PHE 2 HD2 0.13 -0.02 -0.32 -0.04 7.28 7.03 2w5pB1 PHE 2 HE2 0.07 -0.01 -0.42 -0.04 7.38 6.98 2w5pB1 PHE 2 HZ 0.05 0.13 -0.61 -0.04 7.32 6.86 2w5pB1 THR 3 H -0.71 0.74 0.33 -0.55 8.28 8.10 2w5pB1 THR 3 HA -0.40 0.18 0.87 -0.75 4.39 4.28 2w5pB1 THR 3 HB -1.45 -0.06 0.17 -0.04 4.32 2.94 2w5pB1 THR 3 HG23 -0.39 0.01 -0.15 -0.04 1.22 0.64 2w5pB1 PRO 4 HA -0.33 0.10 0.32 -0.51 4.44 4.03 2w5pB1 PRO 4 HB2 -0.02 -0.01 0.07 -0.04 2.28 2.27 2w5pB1 PRO 4 HB3 0.13 0.03 0.02 -0.04 2.02 2.16 2w5pB1 PRO 4 HG2 0.04 0.01 0.06 -0.04 2.03 2.09 2w5pB1 PRO 4 HG3 0.24 0.04 -0.01 -0.04 2.03 2.25 2w5pB1 PRO 4 HD2 -0.17 0.07 0.19 -0.04 3.68 3.73 2w5pB1 PRO 4 HD3 -0.17 0.32 0.14 -0.04 3.65 3.90 2w5pB1 SER 5 H -0.07 0.67 0.40 -0.55 8.46 8.91 2w5pB1 SER 5 HA -0.01 0.01 0.55 -0.75 4.49 4.29 2w5pB1 SER 5 HB2 -0.11 0.14 -0.20 -0.04 3.95 3.73 2w5pB1 SER 5 HB3 0.02 -0.08 0.09 -0.04 3.93 3.92 2w5pB1 GLY 6 H 0.04 0.24 0.17 -0.55 8.43 8.34 2w5pB1 GLY 6 HA2 0.06 -0.00 0.36 -0.51 4.01 3.92 2w5pB1 GLY 6 HA3 0.09 0.11 0.59 -0.51 4.01 4.28 2w5pB1 THR 7 H 0.07 0.11 0.20 -0.55 8.28 8.11 2w5pB1 THR 7 HA 0.05 0.15 0.52 -0.75 4.39 4.35 2w5pB1 THR 7 HB 0.04 0.05 0.13 -0.04 4.32 4.50 2w5pB1 THR 7 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 2w5pB1 THR 8 H 0.04 0.16 0.23 -0.55 8.28 8.16 2w5pB1 THR 8 HA 0.05 0.30 1.11 -0.75 4.39 5.09 2w5pB1 THR 8 HB 0.03 -0.05 0.13 -0.04 4.32 4.40 2w5pB1 THR 8 HG23 0.02 -0.00 -0.26 -0.04 1.22 0.93 2w5pB1 GLY 9 H 0.03 0.76 0.38 -0.55 8.43 9.05 2w5pB1 GLY 9 HA2 0.01 0.12 0.88 -0.51 4.01 4.52 2w5pB1 GLY 9 HA3 0.01 0.02 0.33 -0.51 4.01 3.86 2w5pB1 THR 10 H -0.00 0.22 0.13 -0.55 8.28 8.08 2w5pB1 THR 10 HA -0.01 0.24 1.07 -0.75 4.39 4.94 2w5pB1 THR 10 HB -0.00 -0.01 0.13 -0.04 4.32 4.40 2w5pB1 THR 10 HG23 -0.00 -0.01 -0.24 -0.04 1.22 0.93 2w5pB1 THR 11 H -0.02 0.62 0.26 -0.55 8.28 8.59 2w5pB1 THR 11 HA -0.02 0.09 0.75 -0.75 4.39 4.46 2w5pB1 THR 11 HB -0.04 -0.07 0.14 -0.04 4.32 4.31 2w5pB1 THR 11 HG23 -0.05 0.01 -0.30 -0.04 1.22 0.85 2w5pB1 LYS 12 H -0.01 0.18 0.21 -0.55 8.42 8.25 2w5pB1 LYS 12 HA 0.02 0.32 1.06 -0.75 4.32 4.97 2w5pB1 LYS 12 HB2 0.00 -0.04 0.16 -0.04 1.87 1.95 2w5pB1 LYS 12 HB3 0.01 0.01 0.04 -0.04 1.79 1.81 2w5pB1 LYS 12 HG2 0.00 -0.01 -0.07 -0.04 1.46 1.34 2w5pB1 LYS 12 HG3 0.00 -0.01 -0.33 -0.04 1.46 1.09 2w5pB1 LYS 12 HD2 -0.00 0.10 -0.01 -0.04 1.69 1.74 2w5pB1 LYS 12 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2w5pB1 LYS 12 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.87 2w5pB1 LYS 12 HE3 -0.00 -0.02 -0.07 -0.04 2.99 2.86 2w5pB1 LEU 13 H 0.07 0.74 0.37 -0.55 8.37 9.00 2w5pB1 LEU 13 HA 0.02 0.31 0.81 -0.75 4.35 4.73 2w5pB1 LEU 13 HB2 -0.01 0.03 -0.14 -0.04 1.64 1.48 2w5pB1 LEU 13 HB3 0.06 -0.06 -0.02 -0.04 1.64 1.58 2w5pB1 LEU 13 HG 0.02 -0.05 -0.59 -0.04 1.64 0.98 2w5pB1 LEU 13 HD13 -0.02 0.03 -0.19 -0.04 0.93 0.71 2w5pB1 LEU 13 HD23 -0.10 -0.01 -0.20 -0.04 0.89 0.53 2w5pB1 THR 14 H 0.03 0.66 0.32 -0.55 8.28 8.74 2w5pB1 THR 14 HA 0.11 0.24 1.16 -0.75 4.39 5.15 2w5pB1 THR 14 HB 0.03 -0.04 0.11 -0.04 4.32 4.37 2w5pB1 THR 14 HG23 0.03 -0.00 -0.15 -0.04 1.22 1.06 2w5pB1 VAL 15 H 0.20 0.56 0.31 -0.55 8.24 8.77 2w5pB1 VAL 15 HA 0.02 0.26 0.85 -0.75 4.13 4.51 2w5pB1 VAL 15 HB 0.19 -0.01 0.03 -0.04 2.12 2.28 2w5pB1 VAL 15 HG13 -0.01 0.02 -0.27 -0.04 0.97 0.66 2w5pB1 VAL 15 HG23 -0.21 -0.00 -0.19 -0.04 0.95 0.51 2w5pB1 THR 16 H 0.01 0.50 0.36 -0.55 8.28 8.61 2w5pB1 THR 16 HA 0.03 0.13 0.90 -0.75 4.39 4.69 2w5pB1 THR 16 HB 0.01 -0.05 0.10 -0.04 4.32 4.34 2w5pB1 THR 16 HG23 0.02 0.03 -0.32 -0.04 1.22 0.91 2w5pB1 GLU 17 H 0.01 0.15 0.14 -0.55 8.60 8.36 2w5pB1 GLU 17 HA 0.01 0.08 0.76 -0.75 4.29 4.39 2w5pB1 GLU 17 HB2 0.01 0.12 0.10 -0.04 2.09 2.27 2w5pB1 GLU 17 HB3 0.00 -0.13 0.22 -0.04 1.99 2.04 2w5pB1 GLU 17 HG2 0.01 -0.01 0.07 -0.04 2.34 2.37 2w5pB1 GLU 17 HG3 0.01 0.03 0.08 -0.04 2.34 2.41 2w5pB1 LYS 18 H 0.00 0.12 0.15 -0.55 8.42 8.14 2w5pB1 LYS 18 HA 0.00 0.05 0.32 -0.75 4.32 3.93 2w5pB1 LYS 18 HB2 0.00 -0.02 0.15 -0.04 1.87 1.96 2w5pB1 LYS 18 HB3 0.00 -0.02 0.09 -0.04 1.79 1.83 2w5pB1 LYS 18 HG2 0.00 0.03 0.05 -0.04 1.46 1.49 2w5pB1 LYS 18 HG3 0.00 0.00 0.03 -0.04 1.46 1.45 2w5pB1 LYS 18 HD2 0.00 -0.00 -0.02 -0.04 1.69 1.63 2w5pB1 LYS 18 HD3 0.00 0.00 -0.19 -0.04 1.68 1.46 2w5pB1 LYS 18 HE2 0.00 0.01 -0.01 -0.04 2.99 2.94 2w5pB1 LYS 18 HE3 0.00 0.00 -0.04 -0.04 2.99 2.91 2w5pB1 CYS 19 H 0.00 0.01 -0.11 -0.55 8.50 7.85 2w5pB1 CYS 19 HA 0.00 0.10 0.62 -0.75 4.58 4.54 2w5pB1 CYS 19 HB2 0.00 0.00 0.06 -0.04 2.97 3.00 2w5pB1 CYS 19 HB3 0.00 -0.05 0.12 -0.04 2.97 2.99 2w5pB1 GLN 20 H 0.00 0.22 0.12 -0.55 8.47 8.26 2w5pB1 GLN 20 HA 0.00 0.08 0.73 -0.75 4.36 4.43 2w5pB1 GLN 20 HB2 0.00 0.17 -0.27 -0.04 2.15 2.01 2w5pB1 GLN 20 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 2w5pB1 GLN 20 HG2 0.00 -0.05 -0.34 -0.04 2.40 1.97 2w5pB1 GLN 20 HG3 0.01 0.01 -0.17 -0.04 2.39 2.19 2w5pB1 GLN 20 HE21 -0.00 -0.04 -0.26 -0.04 6.97 6.63 2w5pB1 GLN 20 HE22 0.00 0.03 -0.30 -0.04 7.69 7.38 2w5pB1 VAL 21 H 0.00 0.20 0.02 -0.55 8.24 7.92 2w5pB1 VAL 21 HA 0.00 0.15 0.93 -0.75 4.13 4.46 2w5pB1 VAL 21 HB 0.00 -0.01 0.08 -0.04 2.12 2.15 2w5pB1 VAL 21 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 2w5pB1 VAL 21 HG23 0.00 -0.00 -0.20 -0.04 0.95 0.71 2w5pB1 ARG 22 H 0.00 0.17 0.05 -0.55 8.46 8.13 2w5pB1 ARG 22 HA 0.00 0.10 0.63 -0.75 4.34 4.31 2w5pB1 ARG 22 HB2 0.00 -0.03 0.11 -0.04 1.90 1.95 2w5pB1 ARG 22 HB3 0.00 0.08 -0.04 -0.04 1.80 1.81 2w5pB1 ARG 22 HG2 0.00 0.05 -0.04 -0.04 1.67 1.64 2w5pB1 ARG 22 HG3 0.00 -0.06 -0.16 -0.04 1.67 1.41 2w5pB1 ARG 22 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 2w5pB1 ARG 22 HD3 -0.00 0.01 0.00 -0.04 3.22 3.19 2w5pB1 VAL 23 H 0.00 0.25 0.11 -0.55 8.24 8.05 2w5pB1 VAL 23 HA -0.00 0.12 0.79 -0.75 4.13 4.28 2w5pB1 VAL 23 HB 0.00 0.00 0.08 -0.04 2.12 2.15 2w5pB1 VAL 23 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.83 2w5pB1 VAL 23 HG23 0.00 0.03 -0.19 -0.04 0.95 0.75 2w5pB1 GLY 24 H -0.00 0.10 0.04 -0.55 8.43 8.03 2w5pB1 GLY 24 HA2 -0.00 -0.01 0.29 -0.51 4.01 3.78 2w5pB1 GLY 24 HA3 -0.00 0.09 0.54 -0.51 4.01 4.14 2w5pB1 ASP 25 H -0.00 0.07 0.13 -0.55 8.40 8.05 2w5pB1 ASP 25 HA -0.00 -0.03 0.34 -0.75 4.63 4.19 2w5pB1 ASP 25 HB2 -0.00 -0.00 0.03 -0.04 2.71 2.69 2w5pB1 ASP 25 HB3 -0.00 0.13 -0.10 -0.04 2.70 2.69 2w5pB1 LEU 26 H -0.00 0.03 0.16 -0.55 8.37 8.01 2w5pB1 LEU 26 HA -0.00 0.06 0.37 -0.75 4.35 4.03 2w5pB1 LEU 26 HB2 -0.00 -0.01 0.12 -0.04 1.64 1.71 2w5pB1 LEU 26 HB3 -0.00 -0.05 0.16 -0.04 1.64 1.70 2w5pB1 LEU 26 HG -0.01 0.06 -0.34 -0.04 1.64 1.31 2w5pB1 LEU 26 HD13 -0.00 -0.00 0.03 -0.04 0.93 0.91 2w5pB1 LEU 26 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.80 2w5pB1 THR 27 H -0.00 0.24 0.24 -0.55 8.28 8.21 2w5pB1 THR 27 HA -0.00 0.12 0.68 -0.75 4.39 4.43 2w5pB1 THR 27 HB -0.00 -0.05 0.13 -0.04 4.32 4.36 2w5pB1 THR 27 HG23 -0.00 0.06 -0.28 -0.04 1.22 0.96 2w5pB1 VAL 28 H -0.01 0.17 0.17 -0.55 8.24 8.03 2w5pB1 VAL 28 HA -0.01 0.09 0.76 -0.75 4.13 4.22 2w5pB1 VAL 28 HB -0.01 0.17 0.29 -0.04 2.12 2.53 2w5pB1 VAL 28 HG13 -0.03 0.04 -0.05 -0.04 0.97 0.89 2w5pB1 VAL 28 HG23 -0.02 -0.02 0.07 -0.04 0.95 0.94 2w5pB1 ALA 29 H -0.01 0.26 0.30 -0.55 8.40 8.41 2w5pB1 ALA 29 HA 0.01 0.20 1.04 -0.75 4.34 4.84 2w5pB1 ALA 29 HB3 0.01 -0.01 -0.06 -0.04 1.41 1.30 2w5pB1 LYS 30 H 0.00 0.66 0.33 -0.55 8.42 8.85 2w5pB1 LYS 30 HA -0.01 0.08 0.73 -0.75 4.32 4.37 2w5pB1 LYS 30 HB2 -0.03 -0.03 -0.11 -0.04 1.87 1.66 2w5pB1 LYS 30 HB3 -0.02 0.08 -0.07 -0.04 1.79 1.74 2w5pB1 LYS 30 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 2w5pB1 LYS 30 HG3 -0.02 0.08 0.18 -0.04 1.46 1.66 2w5pB1 LYS 30 HD2 -0.03 -0.07 -0.13 -0.04 1.69 1.41 2w5pB1 LYS 30 HD3 -0.03 0.10 -0.03 -0.04 1.68 1.68 2w5pB1 LYS 30 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2w5pB1 LYS 30 HE3 -0.04 0.10 -0.01 -0.04 2.99 3.01 2w5pB1 THR 31 H -0.01 0.09 0.11 -0.55 8.28 7.93 2w5pB1 THR 31 HA 0.00 0.23 0.60 -0.75 4.39 4.47 2w5pB1 THR 31 HB -0.00 -0.06 -0.14 -0.04 4.32 4.08 2w5pB1 THR 31 HG23 -0.00 0.06 -0.05 -0.04 1.22 1.19 2w5pB1 ARG 32 H -0.00 0.45 0.27 -0.55 8.46 8.63 2w5pB1 ARG 32 HA -0.03 0.13 0.44 -0.75 4.34 4.13 2w5pB1 ARG 32 HB2 -0.01 0.13 0.05 -0.04 1.90 2.03 2w5pB1 ARG 32 HB3 -0.01 0.14 0.04 -0.04 1.80 1.93 2w5pB1 ARG 32 HG2 0.00 -0.11 0.23 -0.04 1.67 1.75 2w5pB1 ARG 32 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 2w5pB1 ARG 32 HD2 0.01 0.21 -0.08 -0.04 3.22 3.31 2w5pB1 ARG 32 HD3 0.01 -0.03 -0.04 -0.04 3.22 3.12 2w5pB1 GLY 33 H -0.01 0.05 -0.18 -0.55 8.43 7.75 2w5pB1 GLY 33 HA2 -0.01 0.08 0.32 -0.51 4.01 3.89 2w5pB1 GLY 33 HA3 -0.00 0.01 0.25 -0.51 4.01 3.75 2w5pB1 GLN 34 H -0.01 0.30 -0.61 -0.55 8.47 7.61 2w5pB1 GLN 34 HA -0.00 0.08 0.54 -0.75 4.36 4.23 2w5pB1 GLN 34 HB2 -0.01 0.23 0.07 -0.04 2.15 2.39 2w5pB1 GLN 34 HB3 -0.01 0.05 0.06 -0.04 2.02 2.08 2w5pB1 GLN 34 HG2 -0.00 0.03 0.02 -0.04 2.40 2.41 2w5pB1 GLN 34 HG3 -0.01 -0.11 -0.03 -0.04 2.39 2.20 2w5pB1 GLN 34 HE21 -0.01 0.04 0.06 -0.04 6.97 7.02 2w5pB1 GLN 34 HE22 -0.00 0.00 0.04 -0.04 7.69 7.69 2w5pB1 LEU 35 H -0.02 0.45 -0.42 -0.55 8.37 7.83 2w5pB1 LEU 35 HA -0.02 0.15 0.41 -0.75 4.35 4.14 2w5pB1 LEU 35 HB2 -0.03 0.06 -0.07 -0.04 1.64 1.56 2w5pB1 LEU 35 HB3 -0.04 -0.04 0.03 -0.04 1.64 1.55 2w5pB1 LEU 35 HG -0.04 0.05 -0.05 -0.04 1.64 1.56 2w5pB1 LEU 35 HD13 -0.10 -0.01 -0.04 -0.04 0.93 0.74 2w5pB1 LEU 35 HD23 -0.07 -0.00 -0.19 -0.04 0.89 0.59 2w5pB1 THR 36 H -0.00 0.46 -0.37 -0.55 8.28 7.82 2w5pB1 THR 36 HA -0.00 -0.06 0.50 -0.75 4.39 4.08 2w5pB1 THR 36 HB 0.00 -0.01 0.07 -0.04 4.32 4.33 2w5pB1 THR 36 HG23 -0.00 0.02 -0.04 -0.04 1.22 1.16 2w5pB1 ASP 37 H 0.00 0.03 0.07 -0.55 8.40 7.96 2w5pB1 ASP 37 HA 0.02 0.08 0.16 -0.75 4.63 4.14 2w5pB1 ASP 37 HB2 0.00 -0.15 0.11 -0.04 2.71 2.63 2w5pB1 ASP 37 HB3 -0.00 0.03 0.09 -0.04 2.70 2.78 2w5pB1 ALA 38 H 0.04 0.64 0.20 -0.55 8.40 8.73 2w5pB1 ALA 38 HA 0.06 0.08 0.28 -0.75 4.34 4.00 2w5pB1 ALA 38 HB3 -0.03 0.04 0.02 -0.04 1.41 1.39 2w5pB1 ALA 39 H 0.05 0.40 -0.39 -0.55 8.40 7.91 2w5pB1 ALA 39 HA 0.07 0.06 0.42 -0.75 4.34 4.14 2w5pB1 ALA 39 HB3 0.02 -0.03 0.08 -0.04 1.41 1.44 2w5pB1 PRO 40 HA -0.20 0.10 0.48 -0.51 4.44 4.30 2w5pB1 PRO 40 HB2 -0.07 -0.00 -0.09 -0.04 2.28 2.07 2w5pB1 PRO 40 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 2w5pB1 PRO 40 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2w5pB1 PRO 40 HG3 0.06 0.01 0.07 -0.04 2.03 2.13 2w5pB1 PRO 40 HD2 0.05 0.05 0.25 -0.04 3.68 3.99 2w5pB1 PRO 40 HD3 0.15 0.22 0.23 -0.04 3.65 4.21 2w5pB1 ILE 41 H -0.27 0.81 0.44 -0.55 8.25 8.68 2w5pB1 ILE 41 HA -0.08 0.15 0.78 -0.75 4.18 4.28 2w5pB1 ILE 41 HB -0.15 0.04 -0.05 -0.04 1.89 1.69 2w5pB1 ILE 41 HG12 -0.07 0.00 -0.17 -0.04 1.49 1.21 2w5pB1 ILE 41 HG13 -0.07 0.00 -0.28 -0.04 1.21 0.83 2w5pB1 ILE 41 HG23 -0.07 -0.02 -0.26 -0.04 0.93 0.54 2w5pB1 ILE 41 HD13 -0.06 -0.02 -0.32 -0.04 0.88 0.44 2w5pB1 GLY 42 H -0.23 0.21 0.26 -0.55 8.43 8.13 2w5pB1 GLY 42 HA2 -0.10 0.05 0.38 -0.51 4.01 3.83 2w5pB1 GLY 42 HA3 -0.09 0.13 0.37 -0.51 4.01 3.91 2w5pB1 PRO 43 HA -0.11 0.18 0.71 -0.51 4.44 4.72 2w5pB1 PRO 43 HB2 -0.04 -0.01 -0.13 -0.04 2.28 2.07 2w5pB1 PRO 43 HB3 -0.05 0.01 -0.04 -0.04 2.02 1.89 2w5pB1 PRO 43 HG2 -0.04 0.02 0.02 -0.04 2.03 2.00 2w5pB1 PRO 43 HG3 -0.04 0.05 0.03 -0.04 2.03 2.02 2w5pB1 PRO 43 HD2 -0.05 0.13 0.22 -0.04 3.68 3.93 2w5pB1 PRO 43 HD3 -0.06 0.13 0.20 -0.04 3.65 3.88 2w5pB1 VAL 44 H -0.06 0.49 0.16 -0.55 8.24 8.28 2w5pB1 VAL 44 HA -0.03 0.13 0.75 -0.75 4.13 4.23 2w5pB1 VAL 44 HB -0.06 -0.05 0.13 -0.04 2.12 2.09 2w5pB1 VAL 44 HG13 -0.01 0.01 -0.11 -0.04 0.97 0.83 2w5pB1 VAL 44 HG23 -0.09 0.02 -0.20 -0.04 0.95 0.63 2w5pB1 THR 45 H -0.01 0.17 0.06 -0.55 8.28 7.94 2w5pB1 THR 45 HA -0.02 0.14 0.83 -0.75 4.39 4.58 2w5pB1 THR 45 HB -0.02 0.04 0.02 -0.04 4.32 4.31 2w5pB1 THR 45 HG23 -0.03 0.00 -0.02 -0.04 1.22 1.14 2w5pB1 VAL 46 H -0.04 0.64 0.37 -0.55 8.24 8.66 2w5pB1 VAL 46 HA 0.10 0.15 0.81 -0.75 4.13 4.44 2w5pB1 VAL 46 HB 0.38 -0.09 -0.13 -0.04 2.12 2.25 2w5pB1 VAL 46 HG13 0.44 0.01 -0.22 -0.04 0.97 1.16 2w5pB1 VAL 46 HG23 0.20 0.03 -0.39 -0.04 0.95 0.75 2w5pB1 GLN 47 H 0.09 0.23 0.07 -0.55 8.47 8.32 2w5pB1 GLN 47 HA -0.01 0.15 0.92 -0.75 4.36 4.67 2w5pB1 GLN 47 HB2 -0.04 0.01 -0.10 -0.04 2.15 1.98 2w5pB1 GLN 47 HB3 0.01 -0.04 0.06 -0.04 2.02 2.01 2w5pB1 GLN 47 HG2 -0.01 -0.05 -0.06 -0.04 2.40 2.23 2w5pB1 GLN 47 HG3 0.02 0.05 -0.39 -0.04 2.39 2.02 2w5pB1 GLN 47 HE21 -0.05 -0.04 -0.08 -0.04 6.97 6.76 2w5pB1 GLN 47 HE22 0.01 0.49 -0.01 -0.04 7.69 8.14 2w5pB1 ALA 48 H 0.12 0.65 0.14 -0.55 8.40 8.76 2w5pB1 ALA 48 HA 0.12 0.11 0.75 -0.75 4.34 4.57 2w5pB1 ALA 48 HB3 0.18 -0.03 -0.01 -0.04 1.41 1.50 2w5pB1 LEU 49 H 0.07 0.37 0.21 -0.55 8.37 8.47 2w5pB1 LEU 49 HA 0.03 0.12 0.76 -0.75 4.35 4.51 2w5pB1 LEU 49 HB2 0.03 0.03 0.02 -0.04 1.64 1.69 2w5pB1 LEU 49 HB3 0.02 -0.02 0.03 -0.04 1.64 1.64 2w5pB1 LEU 49 HG 0.03 0.02 -0.44 -0.04 1.64 1.21 2w5pB1 LEU 49 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.87 2w5pB1 LEU 49 HD23 0.01 0.03 -0.01 -0.04 0.89 0.88 2w5pB1 GLY 50 H 0.02 0.16 0.14 -0.55 8.43 8.20 2w5pB1 GLY 50 HA2 -0.00 0.01 0.35 -0.51 4.01 3.85 2w5pB1 GLY 50 HA3 0.00 0.16 0.43 -0.51 4.01 4.10 2w5pB1 CYS 51 H 0.02 0.05 -0.42 -0.55 8.50 7.60 2w5pB1 CYS 51 HA -0.07 0.27 0.80 -0.75 4.58 4.83 2w5pB1 CYS 51 HB2 0.05 -0.04 -0.20 -0.04 2.97 2.74 2w5pB1 CYS 51 HB3 0.01 0.06 -0.02 -0.04 2.97 2.99 2w5pB1 ASP 52 H -0.01 0.13 -0.27 -0.55 8.40 7.70 2w5pB1 ASP 52 HA 0.00 -0.05 0.40 -0.75 4.63 4.22 2w5pB1 ASP 52 HB2 -0.01 0.03 0.07 -0.04 2.71 2.75 2w5pB1 ASP 52 HB3 -0.01 0.09 0.07 -0.04 2.70 2.81 2w5pB1 ALA 53 H -0.05 0.06 -0.44 -0.55 8.40 7.42 2w5pB1 ALA 53 HA -0.04 0.22 0.75 -0.75 4.34 4.52 2w5pB1 ALA 53 HB3 -0.05 0.01 0.01 -0.04 1.41 1.33 2w5pB1 ARG 54 H -0.06 0.43 -0.20 -0.55 8.46 8.08 2w5pB1 ARG 54 HA -0.10 0.24 0.92 -0.75 4.34 4.65 2w5pB1 ARG 54 HB2 -0.16 -0.06 -0.02 -0.04 1.90 1.62 2w5pB1 ARG 54 HB3 -0.25 0.05 0.02 -0.04 1.80 1.58 2w5pB1 ARG 54 HG2 -0.24 -0.14 -0.35 -0.04 1.67 0.89 2w5pB1 ARG 54 HG3 -0.55 0.04 -0.06 -0.04 1.67 1.06 2w5pB1 ARG 54 HD2 -0.70 0.02 -0.02 -0.04 3.22 2.48 2w5pB1 ARG 54 HD3 -0.25 0.10 0.01 -0.04 3.22 3.04 2w5pB1 GLN 55 H 0.03 0.26 0.17 -0.55 8.47 8.40 2w5pB1 GLN 55 HA -0.03 0.19 0.86 -0.75 4.36 4.62 2w5pB1 GLN 55 HB2 0.13 0.12 0.22 -0.04 2.15 2.57 2w5pB1 GLN 55 HB3 0.09 0.11 0.00 -0.04 2.02 2.18 2w5pB1 GLN 55 HG2 -0.02 0.05 -0.51 -0.04 2.40 1.87 2w5pB1 GLN 55 HG3 0.01 -0.15 -0.24 -0.04 2.39 1.97 2w5pB1 GLN 55 HE21 0.29 -0.11 -0.12 -0.04 6.97 6.99 2w5pB1 GLN 55 HE22 0.12 0.43 -0.02 -0.04 7.69 8.18 2w5pB1 VAL 56 H -0.06 0.23 0.25 -0.55 8.24 8.11 2w5pB1 VAL 56 HA 0.18 0.15 0.60 -0.75 4.13 4.31 2w5pB1 VAL 56 HB -0.03 -0.04 0.17 -0.04 2.12 2.17 2w5pB1 VAL 56 HG13 0.38 0.01 -0.05 -0.04 0.97 1.27 2w5pB1 VAL 56 HG23 0.17 0.04 0.15 -0.04 0.95 1.26 2w5pB1 ALA 57 H 0.31 0.68 0.42 -0.55 8.40 9.26 2w5pB1 ALA 57 HA 0.39 0.20 0.84 -0.75 4.34 5.01 2w5pB1 ALA 57 HB3 0.47 -0.02 -0.31 -0.04 1.41 1.52 2w5pB1 LEU 58 H 0.32 0.68 0.26 -0.55 8.37 9.08 2w5pB1 LEU 58 HA 0.21 0.30 0.77 -0.75 4.35 4.88 2w5pB1 LEU 58 HB2 0.14 -0.02 0.04 -0.04 1.64 1.76 2w5pB1 LEU 58 HB3 0.04 -0.03 -0.11 -0.04 1.64 1.50 2w5pB1 LEU 58 HG 0.10 -0.03 -0.19 -0.04 1.64 1.49 2w5pB1 LEU 58 HD13 0.21 0.05 -0.17 -0.04 0.93 0.99 2w5pB1 LEU 58 HD23 0.42 -0.08 -0.46 -0.04 0.89 0.73 2w5pB1 LYS 59 H -0.14 0.62 0.24 -0.55 8.42 8.59 2w5pB1 LYS 59 HA -0.28 0.26 1.06 -0.75 4.32 4.60 2w5pB1 LYS 59 HB2 -1.78 -0.05 -0.11 -0.04 1.87 -0.11 2w5pB1 LYS 59 HB3 -0.64 -0.04 0.05 -0.04 1.79 1.12 2w5pB1 LYS 59 HG2 -0.18 -0.02 -0.28 -0.04 1.46 0.94 2w5pB1 LYS 59 HG3 -0.26 0.14 -0.07 -0.04 1.46 1.22 2w5pB1 LYS 59 HD2 -0.33 -0.02 -0.10 -0.04 1.69 1.20 2w5pB1 LYS 59 HD3 -0.16 -0.05 -0.10 -0.04 1.68 1.33 2w5pB1 LYS 59 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2w5pB1 LYS 59 HE3 0.01 -0.07 -0.05 -0.04 2.99 2.84 2w5pB1 ALA 60 H -0.02 0.65 0.25 -0.55 8.40 8.73 2w5pB1 ALA 60 HA -0.02 0.29 0.80 -0.75 4.34 4.66 2w5pB1 ALA 60 HB3 0.14 -0.03 0.01 -0.04 1.41 1.49 2w5pB1 ASP 61 H -0.02 0.27 0.27 -0.55 8.40 8.37 2w5pB1 ASP 61 HA -0.01 0.07 0.34 -0.75 4.63 4.29 2w5pB1 ASP 61 HB2 -0.02 -0.01 0.13 -0.04 2.71 2.77 2w5pB1 ASP 61 HB3 -0.00 -0.11 0.02 -0.04 2.70 2.56 2w5pB1 THR 62 H 0.01 0.13 0.17 -0.55 8.28 8.04 2w5pB1 THR 62 HA 0.02 0.15 0.35 -0.75 4.39 4.16 2w5pB1 THR 62 HB 0.03 -0.03 0.09 -0.04 4.32 4.36 2w5pB1 THR 62 HG23 0.05 0.01 0.01 -0.04 1.22 1.25 2w5pB1 ASP 63 H 0.01 0.02 -0.28 -0.55 8.40 7.60 2w5pB1 ASP 63 HA 0.11 0.22 0.69 -0.75 4.63 4.90 2w5pB1 ASP 63 HB2 0.10 0.07 0.14 -0.04 2.71 2.97 2w5pB1 ASP 63 HB3 0.06 -0.01 0.03 -0.04 2.70 2.73 2w5pB1 ASN 64 H -0.10 0.48 -0.50 -0.55 8.53 7.86 2w5pB1 ASN 64 HA -0.80 0.28 0.90 -0.75 4.76 4.39 2w5pB1 ASN 64 HB2 -0.09 0.11 0.08 -0.04 2.88 2.94 2w5pB1 ASN 64 HB3 -0.15 -0.05 0.27 -0.04 2.79 2.82 2w5pB1 ASN 64 HD21 -0.03 0.17 0.32 -0.04 7.03 7.45 2w5pB1 ASN 64 HD22 -0.19 0.26 0.30 -0.04 7.74 8.06 2w5pB1 PHE 65 H -0.16 0.33 -0.14 -0.55 8.34 7.82 2w5pB1 PHE 65 HA -0.30 0.29 0.69 -0.75 4.62 4.54 2w5pB1 PHE 65 HB2 -0.28 0.04 -0.28 -0.04 3.15 2.59 2w5pB1 PHE 65 HB3 -0.17 0.02 -0.05 -0.04 3.06 2.82 2w5pB1 PHE 65 HD2 -0.91 0.06 -0.33 -0.04 7.28 6.06 2w5pB1 PHE 65 HE2 -0.53 0.05 -0.17 -0.04 7.38 6.69 2w5pB1 PHE 65 HZ -0.20 -0.05 -0.12 -0.04 7.32 6.91 2w5pB1 GLU 66 H -0.01 0.52 -0.19 -0.55 8.60 8.38 2w5pB1 GLU 66 HA 0.07 0.11 0.65 -0.75 4.29 4.37 2w5pB1 GLU 66 HB2 0.05 -0.01 0.17 -0.04 2.09 2.26 2w5pB1 GLU 66 HB3 0.17 0.08 0.14 -0.04 1.99 2.34 2w5pB1 GLU 66 HG2 0.49 -0.02 -0.18 -0.04 2.34 2.59 2w5pB1 GLU 66 HG3 0.10 -0.00 0.04 -0.04 2.34 2.44 2w5pB1 GLN 67 H -0.09 0.18 -0.15 -0.55 8.47 7.86 2w5pB1 GLN 67 HA -0.47 -0.08 0.45 -0.75 4.36 3.50 2w5pB1 GLN 67 HB2 0.15 -0.04 0.01 -0.04 2.15 2.23 2w5pB1 GLN 67 HB3 0.09 0.05 0.06 -0.04 2.02 2.18 2w5pB1 GLN 67 HG2 -0.05 0.03 -0.16 -0.04 2.40 2.19 2w5pB1 GLN 67 HG3 0.01 0.01 -0.23 -0.04 2.39 2.14 2w5pB1 GLN 67 HE21 0.03 0.01 -0.02 -0.04 6.97 6.95 2w5pB1 GLN 67 HE22 0.02 0.00 -0.05 -0.04 7.69 7.62 2w5pB1 GLY 68 H 0.08 0.07 0.06 -0.55 8.43 8.09 2w5pB1 GLY 68 HA2 0.03 -0.00 0.42 -0.51 4.01 3.95 2w5pB1 GLY 68 HA3 -0.09 0.20 0.74 -0.51 4.01 4.36 2w5pB1 LYS 69 H -0.65 0.27 -0.59 -0.55 8.42 6.90 2w5pB1 LYS 69 HA -0.16 0.20 1.07 -0.75 4.32 4.67 2w5pB1 LYS 69 HB2 -0.04 0.11 -0.05 -0.04 1.87 1.85 2w5pB1 LYS 69 HB3 0.15 0.13 -0.10 -0.04 1.79 1.93 2w5pB1 LYS 69 HG2 -0.05 0.02 -0.16 -0.04 1.46 1.23 2w5pB1 LYS 69 HG3 -0.13 -0.16 -0.37 -0.04 1.46 0.76 2w5pB1 LYS 69 HD2 -0.20 -0.01 -0.03 -0.04 1.69 1.41 2w5pB1 LYS 69 HD3 -0.29 0.05 -0.04 -0.04 1.68 1.36 2w5pB1 LYS 69 HE2 -0.31 -0.03 -0.04 -0.04 2.99 2.56 2w5pB1 LYS 69 HE3 -0.54 0.02 -0.05 -0.04 2.99 2.39 2w5pB1 PHE 70 H 0.20 0.22 0.24 -0.55 8.34 8.45 2w5pB1 PHE 70 HA 0.07 0.25 0.77 -0.75 4.62 4.96 2w5pB1 PHE 70 HB2 0.01 0.09 0.06 -0.04 3.15 3.28 2w5pB1 PHE 70 HB3 -0.03 0.02 -0.00 -0.04 3.06 3.00 2w5pB1 PHE 70 HD2 0.04 0.09 0.01 -0.04 7.28 7.37 2w5pB1 PHE 70 HE2 -0.04 0.06 -0.14 -0.04 7.38 7.22 2w5pB1 PHE 70 HZ -0.07 0.01 -0.56 -0.04 7.32 6.65 2w5pB1 PHE 71 H -0.29 0.68 0.25 -0.55 8.34 8.43 2w5pB1 PHE 71 HA -0.02 0.08 0.55 -0.75 4.62 4.47 2w5pB1 PHE 71 HB2 -0.37 -0.02 -0.32 -0.04 3.15 2.40 2w5pB1 PHE 71 HB3 -0.46 -0.00 -0.20 -0.04 3.06 2.35 2w5pB1 PHE 71 HD2 -0.07 0.08 -0.61 -0.04 7.28 6.64 2w5pB1 PHE 71 HE2 -0.04 0.03 -0.32 -0.04 7.38 7.01 2w5pB1 PHE 71 HZ -0.00 0.02 -0.37 -0.04 7.32 6.92 2w5pB1 LEU 72 H 0.08 0.56 0.20 -0.55 8.37 8.66 2w5pB1 LEU 72 HA 0.04 0.20 0.50 -0.75 4.35 4.34 2w5pB1 LEU 72 HB2 0.04 0.01 0.02 -0.04 1.64 1.66 2w5pB1 LEU 72 HB3 0.17 -0.07 -0.26 -0.04 1.64 1.44 2w5pB1 LEU 72 HG 0.02 -0.04 -0.43 -0.04 1.64 1.14 2w5pB1 LEU 72 HD13 -0.02 -0.01 -0.25 -0.04 0.93 0.61 2w5pB1 LEU 72 HD23 0.01 0.01 -0.31 -0.04 0.89 0.57 2w5pB1 ILE 73 H 0.11 0.63 0.36 -0.55 8.25 8.80 2w5pB1 ILE 73 HA 0.24 0.24 1.01 -0.75 4.18 4.91 2w5pB1 ILE 73 HB 0.26 0.22 0.05 -0.04 1.89 2.37 2w5pB1 ILE 73 HG12 0.10 -0.04 -0.03 -0.04 1.49 1.48 2w5pB1 ILE 73 HG13 0.05 0.08 -0.06 -0.04 1.21 1.23 2w5pB1 ILE 73 HG23 0.05 -0.01 0.04 -0.04 0.93 0.97 2w5pB1 ILE 73 HD13 0.15 0.05 -0.24 -0.04 0.88 0.80 2w5pB1 SER 74 H 0.04 0.58 0.22 -0.55 8.46 8.75 2w5pB1 SER 74 HA -0.62 0.30 0.67 -0.75 4.49 4.08 2w5pB1 SER 74 HB2 -0.59 0.12 0.06 -0.04 3.95 3.50 2w5pB1 SER 74 HB3 -0.14 -0.16 0.20 -0.04 3.93 3.79 2w5pB1 ASP 75 H -0.25 0.55 0.38 -0.55 8.40 8.53 2w5pB1 ASP 75 HA -0.07 0.10 0.48 -0.75 4.63 4.39 2w5pB1 ASP 75 HB2 -0.11 -0.06 0.18 -0.04 2.71 2.68 2w5pB1 ASP 75 HB3 -0.06 0.01 0.08 -0.04 2.70 2.69 2w5pB1 ASN 76 H -0.14 0.01 -0.35 -0.55 8.53 7.50 2w5pB1 ASN 76 HA -0.04 0.18 0.54 -0.75 4.76 4.68 2w5pB1 ASN 76 HB2 -0.04 0.06 0.15 -0.04 2.88 3.01 2w5pB1 ASN 76 HB3 -0.07 0.01 0.08 -0.04 2.79 2.77 2w5pB1 ASN 76 HD21 -0.03 -0.01 0.04 -0.04 7.03 6.99 2w5pB1 ASN 76 HD22 -0.04 0.06 0.04 -0.04 7.74 7.76 2w5pB1 ASN 77 H -0.05 0.56 -0.58 -0.55 8.53 7.92 2w5pB1 ASN 77 HA 0.01 0.10 0.23 -0.75 4.76 4.35 2w5pB1 ASN 77 HB2 -0.00 0.13 0.02 -0.04 2.88 2.99 2w5pB1 ASN 77 HB3 0.01 -0.04 0.19 -0.04 2.79 2.91 2w5pB1 ASN 77 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 2w5pB1 ASN 77 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 2w5pB1 ARG 78 H -0.03 -0.15 -0.37 -0.55 8.46 7.35 2w5pB1 ARG 78 HA -0.01 0.24 0.91 -0.75 4.34 4.72 2w5pB1 ARG 78 HB2 -0.02 0.09 -0.14 -0.04 1.90 1.79 2w5pB1 ARG 78 HB3 -0.01 -0.07 -0.06 -0.04 1.80 1.62 2w5pB1 ARG 78 HG2 -0.01 -0.02 -0.07 -0.04 1.67 1.53 2w5pB1 ARG 78 HG3 -0.01 0.07 -0.05 -0.04 1.67 1.63 2w5pB1 ARG 78 HD2 -0.01 -0.04 -0.04 -0.04 3.22 3.09 2w5pB1 ARG 78 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 2w5pB1 ASP 79 H -0.01 -0.03 0.10 -0.55 8.40 7.91 2w5pB1 ASP 79 HA 0.01 0.13 0.66 -0.75 4.63 4.67 2w5pB1 ASP 79 HB2 0.12 -0.09 0.09 -0.04 2.71 2.80 2w5pB1 ASP 79 HB3 0.18 0.11 0.06 -0.04 2.70 3.01 2w5pB1 LYS 80 H -0.06 0.20 0.21 -0.55 8.42 8.22 2w5pB1 LYS 80 HA 0.02 0.32 0.92 -0.75 4.32 4.83 2w5pB1 LYS 80 HB2 -0.59 -0.05 -0.00 -0.04 1.87 1.18 2w5pB1 LYS 80 HB3 -0.98 0.01 -0.15 -0.04 1.79 0.62 2w5pB1 LYS 80 HG2 -0.40 0.06 -0.28 -0.04 1.46 0.80 2w5pB1 LYS 80 HG3 -0.29 0.13 -0.25 -0.04 1.46 1.01 2w5pB1 LYS 80 HD2 -0.61 -0.05 -0.09 -0.04 1.69 0.90 2w5pB1 LYS 80 HD3 -2.38 -0.01 -0.18 -0.04 1.68 -0.94 2w5pB1 LYS 80 HE2 -0.40 -0.05 -0.09 -0.04 2.99 2.41 2w5pB1 LYS 80 HE3 -0.36 0.03 -0.15 -0.04 2.99 2.48 2w5pB1 LEU 81 H -0.02 0.63 0.13 -0.55 8.37 8.57 2w5pB1 LEU 81 HA -0.14 0.17 0.86 -0.75 4.35 4.50 2w5pB1 LEU 81 HB2 -0.42 0.02 -0.08 -0.04 1.64 1.12 2w5pB1 LEU 81 HB3 -0.15 -0.09 0.09 -0.04 1.64 1.44 2w5pB1 LEU 81 HG -0.06 0.05 -0.35 -0.04 1.64 1.24 2w5pB1 LEU 81 HD13 -0.10 0.01 0.00 -0.04 0.93 0.79 2w5pB1 LEU 81 HD23 -0.16 -0.01 -0.17 -0.04 0.89 0.51 2w5pB1 TYR 82 H 0.02 0.18 0.02 -0.55 8.29 7.96 2w5pB1 TYR 82 HA 0.17 0.16 0.73 -0.75 4.56 4.86 2w5pB1 TYR 82 HB2 -0.00 0.10 0.13 -0.04 3.06 3.25 2w5pB1 TYR 82 HB3 0.03 0.04 0.02 -0.04 2.98 3.03 2w5pB1 TYR 82 HD2 0.02 0.07 -0.07 -0.04 7.15 7.13 2w5pB1 TYR 82 HE2 -0.15 0.01 -0.08 -0.04 6.85 6.59 2w5pB1 VAL 83 H 0.21 0.62 0.27 -0.55 8.24 8.78 2w5pB1 VAL 83 HA 0.08 0.13 0.96 -0.75 4.13 4.55 2w5pB1 VAL 83 HB -0.01 0.03 -0.15 -0.04 2.12 1.95 2w5pB1 VAL 83 HG13 -0.00 0.01 -0.49 -0.04 0.97 0.45 2w5pB1 VAL 83 HG23 0.03 -0.03 -0.35 -0.04 0.95 0.56 2w5pB1 ASN 84 H 0.08 0.69 0.23 -0.55 8.53 8.98 2w5pB1 ASN 84 HA 0.06 0.12 0.86 -0.75 4.76 5.04 2w5pB1 ASN 84 HB2 0.07 0.03 0.01 -0.04 2.88 2.94 2w5pB1 ASN 84 HB3 0.03 0.05 -0.11 -0.04 2.79 2.71 2w5pB1 ASN 84 HD21 0.03 -0.02 -0.05 -0.04 7.03 6.94 2w5pB1 ASN 84 HD22 0.03 0.01 -0.06 -0.04 7.74 7.68 2w5pB1 ILE 85 H -0.23 0.19 0.13 -0.55 8.25 7.80 2w5pB1 ILE 85 HA -0.19 0.39 0.98 -0.75 4.18 4.60 2w5pB1 ILE 85 HB -0.65 -0.02 -0.10 -0.04 1.89 1.07 2w5pB1 ILE 85 HG12 -0.95 -0.02 -0.04 -0.04 1.49 0.43 2w5pB1 ILE 85 HG13 -1.58 0.00 -0.03 -0.04 1.21 -0.43 2w5pB1 ILE 85 HG23 -0.40 -0.01 -0.29 -0.04 0.93 0.20 2w5pB1 ILE 85 HD13 -1.33 -0.00 -0.16 -0.04 0.88 -0.66 2w5pB1 ARG 86 H -0.09 0.58 0.18 -0.55 8.46 8.57 2w5pB1 ARG 86 HA -0.03 0.15 0.67 -0.75 4.34 4.38 2w5pB1 ARG 86 HB2 -0.02 0.04 -0.26 -0.04 1.90 1.62 2w5pB1 ARG 86 HB3 0.09 -0.04 -0.09 -0.04 1.80 1.73 2w5pB1 ARG 86 HG2 0.02 0.09 -0.36 -0.04 1.67 1.38 2w5pB1 ARG 86 HG3 0.01 0.03 -0.00 -0.04 1.67 1.67 2w5pB1 ARG 86 HD2 -0.03 0.01 -0.05 -0.04 3.22 3.11 2w5pB1 ARG 86 HD3 -0.07 -0.02 -0.08 -0.04 3.22 3.01 2w5pB1 PRO 87 HA 0.08 0.24 0.61 -0.51 4.44 4.85 2w5pB1 PRO 87 HB2 0.26 -0.18 -0.01 -0.04 2.28 2.31 2w5pB1 PRO 87 HB3 -0.37 0.05 -0.01 -0.04 2.02 1.65 2w5pB1 PRO 87 HG2 0.03 0.02 0.06 -0.04 2.03 2.10 2w5pB1 PRO 87 HG3 -0.33 0.10 -0.10 -0.04 2.03 1.66 2w5pB1 PRO 87 HD2 -0.03 0.17 0.18 -0.04 3.68 3.96 2w5pB1 PRO 87 HD3 -0.43 0.13 0.03 -0.04 3.65 3.34 2w5pB1 THR 88 H 0.17 0.57 0.42 -0.55 8.28 8.89 2w5pB1 THR 88 HA 0.11 0.15 0.47 -0.75 4.39 4.36 2w5pB1 THR 88 HB 0.08 0.03 0.13 -0.04 4.32 4.52 2w5pB1 THR 88 HG23 0.09 0.05 0.05 -0.04 1.22 1.36 2w5pB1 ASP 89 H 0.28 0.01 -0.24 -0.55 8.40 7.90 2w5pB1 ASP 89 HA 0.13 0.19 0.55 -0.75 4.63 4.74 2w5pB1 ASP 89 HB2 0.20 0.06 0.14 -0.04 2.71 3.07 2w5pB1 ASP 89 HB3 0.23 -0.02 0.08 -0.04 2.70 2.95 2w5pB1 ASN 90 H 0.13 0.36 -0.52 -0.55 8.53 7.96 2w5pB1 ASN 90 HA 0.08 0.12 0.26 -0.75 4.76 4.47 2w5pB1 ASN 90 HB2 0.07 0.09 -0.09 -0.04 2.88 2.90 2w5pB1 ASN 90 HB3 0.05 -0.03 0.15 -0.04 2.79 2.92 2w5pB1 ASN 90 HD21 0.03 0.00 -0.05 -0.04 7.03 6.98 2w5pB1 ASN 90 HD22 0.05 -0.01 -0.17 -0.04 7.74 7.58 2w5pB1 SER 91 H 0.22 -0.13 -0.44 -0.55 8.46 7.56 2w5pB1 SER 91 HA 0.10 0.10 0.40 -0.75 4.49 4.33 2w5pB1 SER 91 HB2 -0.02 0.01 0.02 -0.04 3.95 3.92 2w5pB1 SER 91 HB3 0.17 0.04 0.03 -0.04 3.93 4.13 2w5pB1 ALA 92 H -0.03 0.09 0.16 -0.55 8.40 8.07 2w5pB1 ALA 92 HA 0.08 0.20 0.82 -0.75 4.34 4.69 2w5pB1 ALA 92 HB3 -0.04 0.01 0.07 -0.04 1.41 1.41 2w5pB1 TRP 93 H 0.08 0.31 0.26 -0.55 7.97 8.07 2w5pB1 TRP 93 HA -0.51 0.13 1.07 -0.75 4.62 4.54 2w5pB1 TRP 93 HB2 -0.76 -0.00 -0.10 -0.04 3.23 2.32 2w5pB1 TRP 93 HB3 -1.52 0.05 -0.15 -0.04 3.23 1.57 2w5pB1 TRP 93 HD1 -0.32 0.10 -0.75 -0.04 7.22 6.22 2w5pB1 TRP 93 HE1 -0.84 -0.09 -0.22 -0.04 10.20 9.02 2w5pB1 TRP 93 HE3 -0.96 0.00 -0.74 -0.04 7.59 5.86 2w5pB1 TRP 93 HZ2 -2.92 -0.06 -0.20 -0.04 7.44 4.22 2w5pB1 TRP 93 HZ3 -0.09 0.07 -0.27 -0.04 7.13 6.80 2w5pB1 TRP 93 HH2 -0.17 -0.03 -0.24 -0.04 7.19 6.71 2w5pB1 THR 94 H -0.75 0.75 0.32 -0.55 8.28 8.06 2w5pB1 THR 94 HA -0.22 0.15 0.99 -0.75 4.39 4.55 2w5pB1 THR 94 HB -1.60 -0.00 -0.08 -0.04 4.32 2.60 2w5pB1 THR 94 HG23 -0.22 0.01 -0.20 -0.04 1.22 0.76 2w5pB1 THR 95 H -0.03 0.19 0.20 -0.55 8.28 8.10 2w5pB1 THR 95 HA 0.17 0.29 0.89 -0.75 4.39 4.99 2w5pB1 THR 95 HB 0.16 -0.01 0.20 -0.04 4.32 4.63 2w5pB1 THR 95 HG23 0.19 0.00 -0.15 -0.04 1.22 1.22 2w5pB1 ASP 96 H -0.06 0.86 0.22 -0.55 8.40 8.88 2w5pB1 ASP 96 HA 0.01 0.13 0.86 -0.75 4.63 4.87 2w5pB1 ASP 96 HB2 -0.04 0.01 -0.26 -0.04 2.71 2.39 2w5pB1 ASP 96 HB3 -0.10 -0.01 0.05 -0.04 2.70 2.60 2w5pB1 ASN 97 H -0.02 0.13 0.03 -0.55 8.53 8.13 2w5pB1 ASN 97 HA -0.09 -0.05 0.34 -0.75 4.76 4.20 2w5pB1 ASN 97 HB2 0.04 -0.01 -0.10 -0.04 2.88 2.76 2w5pB1 ASN 97 HB3 -0.02 0.17 -0.02 -0.04 2.79 2.88 2w5pB1 ASN 97 HD21 0.04 -0.00 0.04 -0.04 7.03 7.06 2w5pB1 ASN 97 HD22 0.04 0.04 0.05 -0.04 7.74 7.83 2w5pB1 GLY 98 H -1.84 0.04 -0.21 -0.55 8.43 5.87 2w5pB1 GLY 98 HA2 -1.58 -0.01 0.17 -0.51 4.01 2.08 2w5pB1 GLY 98 HA3 -0.64 0.21 0.46 -0.51 4.01 3.52 2w5pB1 VAL 99 H -0.28 0.32 -0.52 -0.55 8.24 7.22 2w5pB1 VAL 99 HA -0.10 0.28 0.98 -0.75 4.13 4.53 2w5pB1 VAL 99 HB -0.09 0.08 0.02 -0.04 2.12 2.09 2w5pB1 VAL 99 HG13 0.01 -0.02 -0.31 -0.04 0.97 0.61 2w5pB1 VAL 99 HG23 -0.11 0.01 -0.15 -0.04 0.95 0.67 2w5pB1 PHE 100 H 0.18 0.75 0.24 -0.55 8.34 8.95 2w5pB1 PHE 100 HA 0.01 0.26 0.85 -0.75 4.62 4.98 2w5pB1 PHE 100 HB2 -0.07 -0.02 -0.14 -0.04 3.15 2.88 2w5pB1 PHE 100 HB3 -0.08 -0.06 0.11 -0.04 3.06 2.99 2w5pB1 PHE 100 HD2 -0.23 -0.04 -0.21 -0.04 7.28 6.77 2w5pB1 PHE 100 HE2 -0.67 -0.03 -0.19 -0.04 7.38 6.45 2w5pB1 PHE 100 HZ -0.37 0.02 -0.10 -0.04 7.32 6.82 2w5pB1 TYR 101 H -0.47 0.63 0.23 -0.55 8.29 8.13 2w5pB1 TYR 101 HA -0.01 0.23 1.11 -0.75 4.56 5.13 2w5pB1 TYR 101 HB2 -0.08 0.11 -0.04 -0.04 3.06 3.01 2w5pB1 TYR 101 HB3 -0.28 -0.08 -0.21 -0.04 2.98 2.36 2w5pB1 TYR 101 HD2 -0.67 0.13 -0.36 -0.04 7.15 6.21 2w5pB1 TYR 101 HE2 -0.61 0.01 -0.22 -0.04 6.85 5.99 2w5pB1 LYS 102 H -0.52 0.71 0.23 -0.55 8.42 8.28 2w5pB1 LYS 102 HA -1.62 0.07 0.75 -0.75 4.32 2.76 2w5pB1 LYS 102 HB2 -2.39 -0.01 0.10 -0.04 1.87 -0.47 2w5pB1 LYS 102 HB3 -0.80 0.04 0.20 -0.04 1.79 1.20 2w5pB1 LYS 102 HG2 -0.85 -0.08 0.08 -0.04 1.46 0.57 2w5pB1 LYS 102 HG3 -2.28 -0.01 -0.02 -0.04 1.46 -0.89 2w5pB1 LYS 102 HD2 -1.27 -0.07 -0.05 -0.04 1.69 0.27 2w5pB1 LYS 102 HD3 -0.52 0.12 0.01 -0.04 1.68 1.25 2w5pB1 LYS 102 HE2 -0.61 -0.07 -0.06 -0.04 2.99 2.20 2w5pB1 LYS 102 HE3 -0.19 -0.05 -0.05 -0.04 2.99 2.66 2w5pB1 ASN 103 H -0.54 0.67 0.39 -0.55 8.53 8.51 2w5pB1 ASN 103 HA -0.03 0.06 0.33 -0.75 4.76 4.36 2w5pB1 ASN 103 HB2 -0.18 0.04 0.08 -0.04 2.88 2.78 2w5pB1 ASN 103 HB3 -0.08 -0.03 0.03 -0.04 2.79 2.67 2w5pB1 ASN 103 HD21 -0.11 0.04 -0.21 -0.04 7.03 6.70 2w5pB1 ASN 103 HD22 -0.08 -0.03 -0.10 -0.04 7.74 7.49 2w5pB1 ASP 104 H -0.29 0.09 -0.29 -0.55 8.40 7.37 2w5pB1 ASP 104 HA -0.06 0.14 0.85 -0.75 4.63 4.82 2w5pB1 ASP 104 HB2 -0.12 -0.04 0.02 -0.04 2.71 2.53 2w5pB1 ASP 104 HB3 -0.05 0.05 0.06 -0.04 2.70 2.71 2w5pB1 VAL 105 H -0.04 0.06 0.09 -0.55 8.24 7.80 2w5pB1 VAL 105 HA -0.04 0.21 0.36 -0.75 4.13 3.90 2w5pB1 VAL 105 HB -0.03 -0.04 -0.13 -0.04 2.12 1.88 2w5pB1 VAL 105 HG13 -0.03 -0.01 -0.23 -0.04 0.97 0.66 2w5pB1 VAL 105 HG23 -0.02 -0.01 0.01 -0.04 0.95 0.88 2w5pB1 GLY 106 H -0.01 0.50 0.26 -0.55 8.43 8.63 2w5pB1 GLY 106 HA2 0.02 -0.04 0.37 -0.51 4.01 3.85 2w5pB1 GLY 106 HA3 0.04 0.14 0.80 -0.51 4.01 4.48 2w5pB1 SER 107 H 0.06 0.12 -0.03 -0.55 8.46 8.06 2w5pB1 SER 107 HA 0.11 0.09 0.42 -0.75 4.49 4.35 2w5pB1 SER 107 HB2 0.04 0.04 0.13 -0.04 3.95 4.12 2w5pB1 SER 107 HB3 0.06 0.30 -0.10 -0.04 3.93 4.15 2w5pB1 TRP 108 H 0.31 0.44 0.05 -0.55 7.97 8.22 2w5pB1 TRP 108 HA 0.06 0.04 0.28 -0.75 4.62 4.24 2w5pB1 TRP 108 HB2 0.02 0.09 0.00 -0.04 3.23 3.31 2w5pB1 TRP 108 HB3 0.13 -0.05 -0.03 -0.04 3.23 3.25 2w5pB1 TRP 108 HD1 0.09 0.02 -0.03 -0.04 7.22 7.26 2w5pB1 TRP 108 HE1 0.19 -0.04 -0.03 -0.04 10.20 10.27 2w5pB1 TRP 108 HE3 0.38 -0.01 -0.36 -0.04 7.59 7.56 2w5pB1 TRP 108 HZ2 0.17 -0.14 -0.05 -0.04 7.44 7.38 2w5pB1 TRP 108 HZ3 0.17 0.01 -0.31 -0.04 7.13 6.96 2w5pB1 TRP 108 HH2 -0.01 -0.02 -0.36 -0.04 7.19 6.75 2w5pB1 GLY 109 H -0.68 0.25 0.25 -0.55 8.43 7.71 2w5pB1 GLY 109 HA2 -0.35 0.22 0.93 -0.51 4.01 4.29 2w5pB1 GLY 109 HA3 -0.33 0.01 0.41 -0.51 4.01 3.60 2w5pB1 GLY 110 H -0.62 0.69 0.38 -0.55 8.43 8.34 2w5pB1 GLY 110 HA2 -0.45 0.07 0.38 -0.51 4.01 3.50 2w5pB1 GLY 110 HA3 -1.17 0.00 0.48 -0.51 4.01 2.81 2w5pB1 ILE 111 H 0.04 0.14 0.23 -0.55 8.25 8.12 2w5pB1 ILE 111 HA 0.01 0.31 1.00 -0.75 4.18 4.74 2w5pB1 ILE 111 HB 0.04 -0.09 0.14 -0.04 1.89 1.93 2w5pB1 ILE 111 HG12 -0.04 -0.05 -0.14 -0.04 1.49 1.22 2w5pB1 ILE 111 HG13 -0.02 0.04 -0.06 -0.04 1.21 1.14 2w5pB1 ILE 111 HG23 -0.01 0.00 -0.30 -0.04 0.93 0.58 2w5pB1 ILE 111 HD13 -0.05 0.07 -0.10 -0.04 0.88 0.76 2w5pB1 ILE 112 H 0.04 0.84 0.22 -0.55 8.25 8.81 2w5pB1 ILE 112 HA -0.02 0.08 0.61 -0.75 4.18 4.10 2w5pB1 ILE 112 HB -0.08 -0.00 0.10 -0.04 1.89 1.86 2w5pB1 ILE 112 HG12 0.19 -0.08 -0.25 -0.04 1.49 1.30 2w5pB1 ILE 112 HG13 -0.03 0.03 -0.19 -0.04 1.21 0.98 2w5pB1 ILE 112 HG23 -0.33 0.02 -0.27 -0.04 0.93 0.31 2w5pB1 ILE 112 HD13 -0.56 0.00 -0.25 -0.04 0.88 0.03 2w5pB1 GLY 113 H 0.02 0.56 0.20 -0.55 8.43 8.66 2w5pB1 GLY 113 HA2 -0.20 0.09 0.68 -0.51 4.01 4.07 2w5pB1 GLY 113 HA3 -0.13 0.05 0.28 -0.51 4.01 3.71 2w5pB1 ILE 114 H -0.41 0.47 0.31 -0.55 8.25 8.08 2w5pB1 ILE 114 HA -0.22 0.23 0.82 -0.75 4.18 4.26 2w5pB1 ILE 114 HB -0.21 -0.11 0.11 -0.04 1.89 1.64 2w5pB1 ILE 114 HG12 -0.18 0.16 -0.10 -0.04 1.49 1.32 2w5pB1 ILE 114 HG13 -0.14 -0.03 -0.18 -0.04 1.21 0.81 2w5pB1 ILE 114 HG23 -0.12 0.00 -0.25 -0.04 0.93 0.52 2w5pB1 ILE 114 HD13 -0.23 -0.00 -0.33 -0.04 0.88 0.28 2w5pB1 TYR 115 H 0.01 0.65 0.24 -0.55 8.29 8.63 2w5pB1 TYR 115 HA -0.04 0.24 0.75 -0.75 4.56 4.76 2w5pB1 TYR 115 HB2 -0.04 -0.06 -0.12 -0.04 3.06 2.81 2w5pB1 TYR 115 HB3 -0.03 0.06 -0.29 -0.04 2.98 2.69 2w5pB1 TYR 115 HD2 -0.05 0.17 -0.30 -0.04 7.15 6.93 2w5pB1 TYR 115 HE2 -0.04 0.04 -0.11 -0.04 6.85 6.70 2w5pB1 VAL 116 H 0.07 0.64 0.07 -0.55 8.24 8.46 2w5pB1 VAL 116 HA 0.03 0.15 0.34 -0.75 4.13 3.90 2w5pB1 VAL 116 HB 0.03 -0.01 0.07 -0.04 2.12 2.17 2w5pB1 VAL 116 HG13 0.02 0.01 -0.29 -0.04 0.97 0.67 2w5pB1 VAL 116 HG23 -0.01 0.03 -0.09 -0.04 0.95 0.84 2w5pB1 ASP 117 H 0.08 0.80 0.21 -0.55 8.40 8.95 2w5pB1 ASP 117 HA 0.04 0.01 0.77 -0.75 4.63 4.69 2w5pB1 ASP 117 HB2 0.09 -0.08 -0.31 -0.04 2.71 2.37 2w5pB1 ASP 117 HB3 0.13 0.02 -0.31 -0.04 2.70 2.50 2w5pB1 GLY 118 H 0.02 0.04 -0.05 -0.55 8.43 7.89 2w5pB1 GLY 118 HA2 -0.00 -0.07 0.34 -0.51 4.01 3.77 2w5pB1 GLY 118 HA3 -0.00 0.18 0.44 -0.51 4.01 4.11 2w5pB1 GLN 119 H -0.00 0.06 0.13 -0.55 8.47 8.11 2w5pB1 GLN 119 HA 0.00 0.09 0.29 -0.75 4.36 3.99 2w5pB1 GLN 119 HB2 -0.00 -0.10 0.18 -0.04 2.15 2.18 2w5pB1 GLN 119 HB3 -0.00 0.02 0.15 -0.04 2.02 2.14 2w5pB1 GLN 119 HG2 -0.00 -0.06 -0.23 -0.04 2.40 2.07 2w5pB1 GLN 119 HG3 -0.00 0.07 0.02 -0.04 2.39 2.43 2w5pB1 GLN 119 HE21 -0.00 0.04 -0.02 -0.04 6.97 6.94 2w5pB1 GLN 119 HE22 -0.00 -0.07 -0.05 -0.04 7.69 7.53 2w5pB1 GLN 120 H -0.00 0.68 0.23 -0.55 8.47 8.83 2w5pB1 GLN 120 HA 0.00 0.09 0.83 -0.75 4.36 4.53 2w5pB1 GLN 120 HB2 -0.01 0.08 0.08 -0.04 2.15 2.27 2w5pB1 GLN 120 HB3 -0.02 -0.08 0.22 -0.04 2.02 2.10 2w5pB1 GLN 120 HG2 0.05 -0.06 -0.02 -0.04 2.40 2.33 2w5pB1 GLN 120 HG3 0.03 0.17 -0.70 -0.04 2.39 1.85 2w5pB1 GLN 120 HE21 0.14 0.15 0.11 -0.04 6.97 7.33 2w5pB1 GLN 120 HE22 0.06 0.40 -0.21 -0.04 7.69 7.91 2w5pB1 THR 121 H -0.01 0.12 -0.01 -0.55 8.28 7.84 2w5pB1 THR 121 HA -0.02 0.38 0.44 -0.75 4.39 4.44 2w5pB1 THR 121 HB -0.01 -0.05 -0.03 -0.04 4.32 4.19 2w5pB1 THR 121 HG23 -0.01 0.02 -0.13 -0.04 1.22 1.06 2w5pB1 ASN 122 H -0.01 0.02 -0.49 -0.55 8.53 7.51 2w5pB1 ASN 122 HA -0.00 0.19 0.80 -0.75 4.76 5.00 2w5pB1 ASN 122 HB2 0.00 0.01 0.09 -0.04 2.88 2.94 2w5pB1 ASN 122 HB3 -0.00 -0.04 -0.02 -0.04 2.79 2.69 2w5pB1 ASN 122 HD21 0.00 0.02 -0.04 -0.04 7.03 6.98 2w5pB1 ASN 122 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 2w5pB1 THR 123 H -0.02 0.38 -0.26 -0.55 8.28 7.83 2w5pB1 THR 123 HA -0.01 0.02 0.39 -0.75 4.39 4.04 2w5pB1 THR 123 HB -0.09 -0.04 0.06 -0.04 4.32 4.20 2w5pB1 THR 123 HG23 -0.29 0.01 -0.21 -0.04 1.22 0.69 2w5pB1 PRO 124 HA 0.05 0.09 0.45 -0.51 4.44 4.52 2w5pB1 PRO 124 HB2 0.10 -0.01 -0.02 -0.04 2.28 2.31 2w5pB1 PRO 124 HB3 0.05 0.00 0.09 -0.04 2.02 2.12 2w5pB1 PRO 124 HG2 0.06 -0.06 0.08 -0.04 2.03 2.07 2w5pB1 PRO 124 HG3 0.04 0.07 0.09 -0.04 2.03 2.19 2w5pB1 PRO 124 HD2 0.13 0.01 0.16 -0.04 3.68 3.93 2w5pB1 PRO 124 HD3 0.04 0.17 0.22 -0.04 3.65 4.04 2w5pB1 PRO 125 HA 0.10 0.08 0.21 -0.51 4.44 4.32 2w5pB1 PRO 125 HB2 0.03 -0.04 0.05 -0.04 2.28 2.28 2w5pB1 PRO 125 HB3 0.04 0.03 0.11 -0.04 2.02 2.16 2w5pB1 PRO 125 HG2 0.02 -0.03 0.04 -0.04 2.03 2.02 2w5pB1 PRO 125 HG3 0.03 0.01 -0.13 -0.04 2.03 1.90 2w5pB1 PRO 125 HD2 0.03 0.04 0.18 -0.04 3.68 3.90 2w5pB1 PRO 125 HD3 0.03 0.21 0.17 -0.04 3.65 4.02 2w5pB1 GLY 126 H 0.15 0.44 0.41 -0.55 8.43 8.88 2w5pB1 GLY 126 HA2 -0.02 -0.01 0.31 -0.51 4.01 3.78 2w5pB1 GLY 126 HA3 -0.10 0.06 0.58 -0.51 4.01 4.04 2w5pB1 ASN 127 H -0.20 0.09 0.24 -0.55 8.53 8.11 2w5pB1 ASN 127 HA 0.05 0.33 1.13 -0.75 4.76 5.52 2w5pB1 ASN 127 HB2 -0.07 -0.09 0.19 -0.04 2.88 2.87 2w5pB1 ASN 127 HB3 -0.02 0.06 0.06 -0.04 2.79 2.85 2w5pB1 ASN 127 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 2w5pB1 ASN 127 HD22 -0.04 -0.05 0.02 -0.04 7.74 7.63 2w5pB1 TYR 128 H 0.18 0.78 0.41 -0.55 8.29 9.11 2w5pB1 TYR 128 HA 0.00 0.30 0.86 -0.75 4.56 4.97 2w5pB1 TYR 128 HB2 -0.01 0.02 -0.01 -0.04 3.06 3.02 2w5pB1 TYR 128 HB3 0.00 -0.04 -0.26 -0.04 2.98 2.64 2w5pB1 TYR 128 HD2 -0.00 0.08 -0.39 -0.04 7.15 6.79 2w5pB1 TYR 128 HE2 -0.02 0.01 -0.34 -0.04 6.85 6.47 2w5pB1 THR 129 H 0.08 0.64 0.30 -0.55 8.28 8.75 2w5pB1 THR 129 HA 0.04 0.45 1.11 -0.75 4.39 5.24 2w5pB1 THR 129 HB 0.01 -0.02 -0.11 -0.04 4.32 4.16 2w5pB1 THR 129 HG23 0.01 -0.02 -0.27 -0.04 1.22 0.90 2w5pB1 LEU 130 H -0.00 0.58 0.26 -0.55 8.37 8.66 2w5pB1 LEU 130 HA -0.03 0.18 0.91 -0.75 4.35 4.65 2w5pB1 LEU 130 HB2 -0.03 0.03 -0.17 -0.04 1.64 1.43 2w5pB1 LEU 130 HB3 -0.05 -0.03 0.05 -0.04 1.64 1.57 2w5pB1 LEU 130 HG -0.09 -0.05 -0.37 -0.04 1.64 1.09 2w5pB1 LEU 130 HD13 -0.04 0.01 -0.04 -0.04 0.93 0.82 2w5pB1 LEU 130 HD23 -0.14 -0.01 -0.22 -0.04 0.89 0.49 2w5pB1 THR 131 H -0.03 0.18 0.16 -0.55 8.28 8.04 2w5pB1 THR 131 HA -0.01 0.28 1.05 -0.75 4.39 4.95 2w5pB1 THR 131 HB -0.01 -0.11 0.15 -0.04 4.32 4.32 2w5pB1 THR 131 HG23 0.01 0.02 -0.16 -0.04 1.22 1.04 2w5pB1 LEU 132 H -0.01 0.73 0.35 -0.55 8.37 8.89 2w5pB1 LEU 132 HA -0.02 0.31 0.87 -0.75 4.35 4.75 2w5pB1 LEU 132 HB2 -0.03 -0.02 0.05 -0.04 1.64 1.60 2w5pB1 LEU 132 HB3 -0.02 -0.02 -0.12 -0.04 1.64 1.44 2w5pB1 LEU 132 HG -0.09 -0.08 -0.54 -0.04 1.64 0.89 2w5pB1 LEU 132 HD13 -0.17 -0.00 -0.18 -0.04 0.93 0.53 2w5pB1 LEU 132 HD23 -0.17 0.02 -0.25 -0.04 0.89 0.44 2w5pB1 THR 133 H 0.01 0.65 0.27 -0.55 8.28 8.66 2w5pB1 THR 133 HA 0.09 0.19 1.04 -0.75 4.39 4.96 2w5pB1 THR 133 HB 0.12 0.01 0.09 -0.04 4.32 4.50 2w5pB1 THR 133 HG23 0.17 0.05 -0.18 -0.04 1.22 1.21 2w5pB1 GLY 134 H 0.14 0.58 0.14 -0.55 8.43 8.75 2w5pB1 GLY 134 HA2 0.27 0.20 0.63 -0.51 4.01 4.60 2w5pB1 GLY 134 HA3 0.19 -0.04 0.32 -0.51 4.01 3.97 2w5pB1 GLY 135 H 0.32 0.61 0.39 -0.55 8.43 9.20 2w5pB1 GLY 135 HA2 -0.05 0.13 0.45 -0.51 4.01 4.04 2w5pB1 GLY 135 HA3 -0.45 0.10 0.46 -0.51 4.01 3.60 2w5pB1 TYR 136 H -0.73 0.53 0.32 -0.55 8.29 7.86 2w5pB1 TYR 136 HA 0.13 0.19 0.93 -0.75 4.56 5.06 2w5pB1 TYR 136 HB2 0.02 0.01 0.10 -0.04 3.06 3.15 2w5pB1 TYR 136 HB3 0.02 -0.03 -0.14 -0.04 2.98 2.79 2w5pB1 TYR 136 HD2 -0.05 0.03 -0.20 -0.04 7.15 6.88 2w5pB1 TYR 136 HE2 -0.08 -0.00 -0.06 -0.04 6.85 6.67 2w5pB1 TRP 137 H 0.35 0.60 0.26 -0.55 7.97 8.63 2w5pB1 TRP 137 HA -0.02 0.29 0.98 -0.75 4.62 5.11 2w5pB1 TRP 137 HB2 0.03 0.00 -0.16 -0.04 3.23 3.06 2w5pB1 TRP 137 HB3 -0.30 0.00 -0.15 -0.04 3.23 2.73 2w5pB1 TRP 137 HD1 0.18 -0.04 -0.37 -0.04 7.22 6.95 2w5pB1 TRP 137 HE1 0.02 0.04 -0.32 -0.04 10.20 9.89 2w5pB1 TRP 137 HE3 -0.93 0.00 -0.30 -0.04 7.59 6.32 2w5pB1 TRP 137 HZ2 -0.03 0.00 -0.16 -0.04 7.44 7.20 2w5pB1 TRP 137 HZ3 -0.31 0.01 -0.16 -0.04 7.13 6.62 2w5pB1 TRP 137 HH2 -0.04 0.03 -0.09 -0.04 7.19 7.04 2w5pB1 ALA 138 H -1.02 0.52 0.29 -0.55 8.40 7.65 2w5pB1 ALA 138 HA -0.30 0.06 0.74 -0.75 4.34 4.08 2w5pB1 ALA 138 HB3 -0.19 0.02 -0.04 -0.04 1.41 1.16 2w5pB1 LYS 139 H -0.58 0.00 0.05 -0.55 8.42 7.33 2w5pB1 LYS 139 HA -0.22 0.10 0.14 -0.75 4.32 3.59 2w5pB1 LYS 139 HB2 -0.08 0.05 0.02 -0.04 1.87 1.81 2w5pB1 LYS 139 HB3 -0.10 0.03 0.06 -0.04 1.79 1.73 2w5pB1 LYS 139 HG2 -0.38 0.00 0.28 -0.04 1.46 1.32 2w5pB1 LYS 139 HG3 -0.21 0.03 -0.00 -0.04 1.46 1.23 2w5pB1 LYS 139 HD2 -0.06 -0.03 0.03 -0.04 1.69 1.59 2w5pB1 LYS 139 HD3 -0.08 0.08 0.04 -0.04 1.68 1.68 2w5pB1 LYS 139 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 2w5pB1 LYS 139 HE3 0.09 0.04 0.00 -0.04 2.99 3.08