============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 5 1.000 16.611 -34.567 -6.247 -99.200 -91.000 HIS 6 0.900 9.230 -33.823 -7.044 -99.200 -91.000 TRP 13 1.040 16.968 -27.140 -21.213 -99.200 -91.000 TRP6 13 1.020 14.685 -27.055 -21.818 -99.200 -91.000 TYR 19 0.840 20.388 -30.003 -4.766 -99.200 -91.000 HIS 28 0.900 3.956 -20.618 12.200 -99.200 -91.000 TYR 48 0.840 29.403 -34.088 2.639 -99.200 -91.000 HIS 54 0.900 15.323 -15.761 -1.277 -99.200 -91.000 PHE 56 1.000 12.494 -19.121 -2.291 -99.200 -91.000 HIS 57 0.900 11.384 -13.643 4.474 -99.200 -91.000 PHE 63 1.000 16.376 -24.559 3.616 -99.200 -91.000 HIS 80 0.900 8.443 -28.004 10.525 -99.200 -91.000 TYR 83 0.840 7.756 -29.523 -3.531 -99.200 -91.000 PHE 91 1.000 17.133 -22.563 -21.706 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2w2pP1 THR 60 HA 0.01 -0.08 0.15 -0.75 4.39 3.73 2w2pP1 THR 60 HB 0.02 -0.03 0.08 -0.04 4.32 4.35 2w2pP1 THR 60 HG23 0.02 -0.02 0.03 -0.04 1.22 1.21 2w2pP1 THR 61 H 0.02 -0.02 0.05 -0.55 8.28 7.78 2w2pP1 THR 61 HA 0.03 0.64 0.31 -0.75 4.39 4.61 2w2pP1 THR 61 HB 0.02 0.10 0.08 -0.04 4.32 4.48 2w2pP1 THR 61 HG23 0.01 -0.01 0.08 -0.04 1.22 1.26 2w2pP1 ALA 62 H 0.04 0.14 0.12 -0.55 8.40 8.15 2w2pP1 ALA 62 HA 0.10 0.34 0.65 -0.75 4.34 4.67 2w2pP1 ALA 62 HB3 0.06 0.05 -0.11 -0.04 1.41 1.36 2w2pP1 THR 63 H 0.18 0.26 0.31 -0.55 8.28 8.49 2w2pP1 THR 63 HA 0.06 0.18 0.96 -0.75 4.39 4.83 2w2pP1 THR 63 HB -0.14 0.03 0.05 -0.04 4.32 4.22 2w2pP1 THR 63 HG23 0.03 0.04 -0.11 -0.04 1.22 1.13 2w2pP1 PHE 64 H 0.08 0.15 0.18 -0.55 8.34 8.20 2w2pP1 PHE 64 HA 0.07 0.25 1.00 -0.75 4.62 5.19 2w2pP1 PHE 64 HB2 -0.02 -0.01 0.02 -0.04 3.15 3.09 2w2pP1 PHE 64 HB3 -0.05 -0.02 0.11 -0.04 3.06 3.06 2w2pP1 PHE 64 HD2 0.01 -0.00 -0.11 -0.04 7.28 7.13 2w2pP1 PHE 64 HE2 0.15 -0.03 -0.15 -0.04 7.38 7.31 2w2pP1 PHE 64 HZ 0.25 -0.05 -0.05 -0.04 7.32 7.42 2w2pP1 HIS 65 H -0.43 0.76 0.48 -0.55 8.41 8.68 2w2pP1 HIS 65 HA -0.24 0.15 0.93 -0.75 4.63 4.71 2w2pP1 HIS 65 HB2 -0.10 -0.04 0.06 -0.04 3.26 3.14 2w2pP1 HIS 65 HB3 -0.12 0.00 0.01 -0.04 3.20 3.04 2w2pP1 HIS 65 HD2 0.09 0.10 -0.24 -0.04 6.97 6.88 2w2pP1 HIS 65 HE1 -0.11 -0.00 -0.06 -0.04 7.75 7.53 2w2pP1 ARG 66 H -0.13 0.30 0.18 -0.55 8.46 8.26 2w2pP1 ARG 66 HA -0.11 0.14 0.83 -0.75 4.34 4.45 2w2pP1 ARG 66 HB2 0.05 -0.00 0.11 -0.04 1.90 2.02 2w2pP1 ARG 66 HB3 -0.16 -0.02 -0.17 -0.04 1.80 1.41 2w2pP1 ARG 66 HG2 0.02 -0.05 -0.07 -0.04 1.67 1.52 2w2pP1 ARG 66 HG3 0.05 0.23 -0.32 -0.04 1.67 1.59 2w2pP1 ARG 66 HD2 0.22 -0.02 -0.05 -0.04 3.22 3.33 2w2pP1 ARG 66 HD3 0.29 -0.02 -0.08 -0.04 3.22 3.36 2w2pP1 CYS 67 H 0.04 0.18 0.08 -0.55 8.50 8.25 2w2pP1 CYS 67 HA 0.06 0.04 0.40 -0.75 4.58 4.32 2w2pP1 CYS 67 HB2 0.11 0.10 0.02 -0.04 2.97 3.17 2w2pP1 CYS 67 HB3 0.11 0.02 -0.01 -0.04 2.97 3.05 2w2pP1 ALA 68 H 0.04 0.14 0.18 -0.55 8.40 8.21 2w2pP1 ALA 68 HA -0.00 0.16 0.42 -0.75 4.34 4.16 2w2pP1 ALA 68 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2w2pP1 LYS 69 H -0.02 0.04 -0.32 -0.55 8.42 7.56 2w2pP1 LYS 69 HA -0.19 0.00 0.89 -0.75 4.32 4.27 2w2pP1 LYS 69 HB2 -0.44 0.00 0.10 -0.04 1.87 1.48 2w2pP1 LYS 69 HB3 -0.85 0.00 0.00 -0.04 1.79 0.90 2w2pP1 LYS 69 HG2 -0.46 0.04 -0.00 -0.04 1.46 0.99 2w2pP1 LYS 69 HG3 -0.25 0.00 -0.21 -0.04 1.46 0.96 2w2pP1 LYS 69 HD2 -0.38 -0.03 -0.02 -0.04 1.69 1.23 2w2pP1 LYS 69 HD3 -1.21 0.02 -0.02 -0.04 1.68 0.43 2w2pP1 LYS 69 HE2 -0.14 0.02 -0.02 -0.04 2.99 2.81 2w2pP1 LYS 69 HE3 -0.25 0.02 -0.02 -0.04 2.99 2.70 2w2pP1 ASP 70 H -0.10 0.24 0.11 -0.55 8.40 8.10 2w2pP1 ASP 70 HA 0.01 0.08 0.27 -0.75 4.63 4.24 2w2pP1 ASP 70 HB2 -0.03 0.03 0.15 -0.04 2.71 2.81 2w2pP1 ASP 70 HB3 -0.04 0.04 0.11 -0.04 2.70 2.76 2w2pP1 PRO 71 HA 0.09 0.12 0.45 -0.51 4.44 4.60 2w2pP1 PRO 71 HB2 0.11 0.03 -0.07 -0.04 2.28 2.32 2w2pP1 PRO 71 HB3 0.10 0.04 0.10 -0.04 2.02 2.22 2w2pP1 PRO 71 HG2 -0.14 0.04 0.02 -0.04 2.03 1.91 2w2pP1 PRO 71 HG3 -0.04 0.05 0.05 -0.04 2.03 2.05 2w2pP1 PRO 71 HD2 -0.31 0.01 -0.17 -0.04 3.68 3.16 2w2pP1 PRO 71 HD3 -0.12 0.06 0.11 -0.04 3.65 3.66 2w2pP1 TRP 72 H 0.12 0.39 -0.38 -0.55 7.97 7.55 2w2pP1 TRP 72 HA 0.14 0.18 0.74 -0.75 4.62 4.92 2w2pP1 TRP 72 HB2 0.09 0.01 0.08 -0.04 3.23 3.36 2w2pP1 TRP 72 HB3 0.14 -0.03 0.18 -0.04 3.23 3.48 2w2pP1 TRP 72 HD1 0.18 0.09 -0.48 -0.04 7.22 6.97 2w2pP1 TRP 72 HE1 -0.20 0.01 -0.09 -0.04 10.20 9.88 2w2pP1 TRP 72 HE3 0.11 -0.02 0.02 -0.04 7.59 7.66 2w2pP1 TRP 72 HZ2 -0.21 0.01 -0.04 -0.04 7.44 7.16 2w2pP1 TRP 72 HZ3 0.07 -0.01 -0.00 -0.04 7.13 7.14 2w2pP1 TRP 72 HH2 -0.01 0.01 -0.02 -0.04 7.19 7.13 2w2pP1 ARG 73 H 0.17 0.33 -0.12 -0.55 8.46 8.29 2w2pP1 ARG 73 HA 0.11 0.00 0.59 -0.75 4.34 4.28 2w2pP1 ARG 73 HB2 0.08 0.12 0.13 -0.04 1.90 2.18 2w2pP1 ARG 73 HB3 0.08 -0.06 0.04 -0.04 1.80 1.82 2w2pP1 ARG 73 HG2 0.08 -0.12 0.02 -0.04 1.67 1.62 2w2pP1 ARG 73 HG3 0.08 0.04 -0.07 -0.04 1.67 1.68 2w2pP1 ARG 73 HD2 0.06 0.08 -0.07 -0.04 3.22 3.25 2w2pP1 ARG 73 HD3 0.06 -0.00 0.02 -0.04 3.22 3.26 2w2pP1 LEU 74 H 0.03 0.59 0.19 -0.55 8.37 8.63 2w2pP1 LEU 74 HA 0.02 0.21 0.76 -0.75 4.35 4.59 2w2pP1 LEU 74 HB2 -0.03 -0.09 -0.07 -0.04 1.64 1.41 2w2pP1 LEU 74 HB3 -0.02 0.00 0.02 -0.04 1.64 1.60 2w2pP1 LEU 74 HG 0.01 -0.02 -0.33 -0.04 1.64 1.26 2w2pP1 LEU 74 HD13 -0.05 -0.03 -0.18 -0.04 0.93 0.64 2w2pP1 LEU 74 HD23 0.02 0.07 -0.11 -0.04 0.89 0.83 2w2pP1 PRO 75 HA -0.04 -0.00 0.39 -0.51 4.44 4.28 2w2pP1 PRO 75 HB2 0.05 0.03 -0.01 -0.04 2.28 2.31 2w2pP1 PRO 75 HB3 0.09 -0.02 0.10 -0.04 2.02 2.15 2w2pP1 PRO 75 HG2 0.05 0.05 0.03 -0.04 2.03 2.12 2w2pP1 PRO 75 HG3 0.07 0.02 0.01 -0.04 2.03 2.08 2w2pP1 PRO 75 HD2 0.03 0.12 0.08 -0.04 3.68 3.87 2w2pP1 PRO 75 HD3 0.05 0.27 -0.36 -0.04 3.65 3.56 2w2pP1 GLY 76 H -0.19 0.09 0.19 -0.55 8.43 7.97 2w2pP1 GLY 76 HA2 0.17 0.13 0.43 -0.51 4.01 4.22 2w2pP1 GLY 76 HA3 0.02 0.13 0.62 -0.51 4.01 4.28 2w2pP1 THR 77 H -0.40 0.32 -0.10 -0.55 8.28 7.55 2w2pP1 THR 77 HA -0.06 0.28 1.04 -0.75 4.39 4.90 2w2pP1 THR 77 HB -0.11 0.02 0.12 -0.04 4.32 4.31 2w2pP1 THR 77 HG23 0.00 -0.01 -0.08 -0.04 1.22 1.09 2w2pP1 TYR 78 H 0.14 0.73 0.37 -0.55 8.29 8.98 2w2pP1 TYR 78 HA 0.08 0.24 1.18 -0.75 4.56 5.31 2w2pP1 TYR 78 HB2 0.08 -0.06 -0.03 -0.04 3.06 3.02 2w2pP1 TYR 78 HB3 0.10 0.06 -0.09 -0.04 2.98 3.01 2w2pP1 TYR 78 HD2 0.20 0.08 -0.28 -0.04 7.15 7.11 2w2pP1 TYR 78 HE2 0.23 0.08 -0.17 -0.04 6.85 6.95 2w2pP1 VAL 79 H 0.12 0.71 0.34 -0.55 8.24 8.85 2w2pP1 VAL 79 HA 0.08 0.20 1.05 -0.75 4.13 4.70 2w2pP1 VAL 79 HB -0.02 -0.04 0.16 -0.04 2.12 2.17 2w2pP1 VAL 79 HG13 -0.13 0.00 -0.18 -0.04 0.97 0.62 2w2pP1 VAL 79 HG23 0.06 0.00 -0.06 -0.04 0.95 0.91 2w2pP1 VAL 80 H -0.24 0.68 0.31 -0.55 8.24 8.43 2w2pP1 VAL 80 HA -0.21 0.15 0.91 -0.75 4.13 4.22 2w2pP1 VAL 80 HB -1.41 -0.09 0.20 -0.04 2.12 0.79 2w2pP1 VAL 80 HG13 -0.28 0.01 -0.16 -0.04 0.97 0.50 2w2pP1 VAL 80 HG23 -0.15 0.00 -0.12 -0.04 0.95 0.63 2w2pP1 VAL 81 H -0.37 0.69 0.38 -0.55 8.24 8.39 2w2pP1 VAL 81 HA -0.29 0.19 0.85 -0.75 4.13 4.13 2w2pP1 VAL 81 HB -1.38 -0.04 0.18 -0.04 2.12 0.83 2w2pP1 VAL 81 HG13 -0.32 0.04 -0.05 -0.04 0.97 0.60 2w2pP1 VAL 81 HG23 -0.47 0.00 -0.14 -0.04 0.95 0.29 2w2pP1 LEU 82 H -0.12 0.56 0.22 -0.55 8.37 8.49 2w2pP1 LEU 82 HA -0.03 0.13 0.75 -0.75 4.35 4.45 2w2pP1 LEU 82 HB2 -0.00 -0.02 -0.13 -0.04 1.64 1.45 2w2pP1 LEU 82 HB3 0.05 -0.01 0.01 -0.04 1.64 1.64 2w2pP1 LEU 82 HG 0.01 -0.01 -0.16 -0.04 1.64 1.45 2w2pP1 LEU 82 HD13 0.16 -0.02 -0.12 -0.04 0.93 0.91 2w2pP1 LEU 82 HD23 0.07 0.00 -0.37 -0.04 0.89 0.55 2w2pP1 LYS 83 H 0.04 0.67 0.28 -0.55 8.42 8.85 2w2pP1 LYS 83 HA 0.02 0.06 0.43 -0.75 4.32 4.07 2w2pP1 LYS 83 HB2 0.04 -0.05 0.12 -0.04 1.87 1.95 2w2pP1 LYS 83 HB3 0.02 -0.09 0.04 -0.04 1.79 1.71 2w2pP1 LYS 83 HG2 0.04 -0.01 0.02 -0.04 1.46 1.48 2w2pP1 LYS 83 HG3 0.05 0.14 -0.12 -0.04 1.46 1.49 2w2pP1 LYS 83 HD2 0.08 -0.10 -0.04 -0.04 1.69 1.59 2w2pP1 LYS 83 HD3 0.05 -0.06 -0.01 -0.04 1.68 1.61 2w2pP1 LYS 83 HE2 0.04 -0.00 -0.03 -0.04 2.99 2.96 2w2pP1 LYS 83 HE3 0.05 0.24 -0.15 -0.04 2.99 3.09 2w2pP1 GLU 84 H 0.00 0.13 0.17 -0.55 8.60 8.35 2w2pP1 GLU 84 HA -0.02 0.12 0.30 -0.75 4.29 3.94 2w2pP1 GLU 84 HB2 0.00 0.00 0.19 -0.04 2.09 2.24 2w2pP1 GLU 84 HB3 -0.02 -0.03 0.10 -0.04 1.99 2.00 2w2pP1 GLU 84 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 2w2pP1 GLU 84 HG3 -0.00 0.03 0.08 -0.04 2.34 2.40 2w2pP1 GLU 85 H -0.06 0.06 -0.16 -0.55 8.60 7.90 2w2pP1 GLU 85 HA -0.09 0.22 0.52 -0.75 4.29 4.19 2w2pP1 GLU 85 HB2 -0.08 -0.01 0.07 -0.04 2.09 2.03 2w2pP1 GLU 85 HB3 -0.13 -0.02 0.17 -0.04 1.99 1.96 2w2pP1 GLU 85 HG2 -0.04 0.04 -0.03 -0.04 2.34 2.27 2w2pP1 GLU 85 HG3 -0.03 -0.05 -0.12 -0.04 2.34 2.10 2w2pP1 THR 86 H -0.11 0.54 -0.40 -0.55 8.28 7.76 2w2pP1 THR 86 HA -0.33 -0.04 0.47 -0.75 4.39 3.74 2w2pP1 THR 86 HB -0.07 0.04 0.03 -0.04 4.32 4.28 2w2pP1 THR 86 HG23 -0.21 0.01 -0.16 -0.04 1.22 0.82 2w2pP1 HIS 87 H -0.40 0.11 0.23 -0.55 8.41 7.79 2w2pP1 HIS 87 HA -0.02 0.00 0.46 -0.75 4.63 4.32 2w2pP1 HIS 87 HB2 -0.04 0.00 0.10 -0.04 3.26 3.28 2w2pP1 HIS 87 HB3 -0.03 0.00 0.16 -0.04 3.20 3.29 2w2pP1 HIS 87 HD2 -0.02 0.02 0.02 -0.04 6.97 6.94 2w2pP1 HIS 87 HE1 -0.02 0.01 0.04 -0.04 7.75 7.74 2w2pP1 LEU 88 H 0.08 0.25 0.19 -0.55 8.37 8.34 2w2pP1 LEU 88 HA 0.05 0.16 0.50 -0.75 4.35 4.31 2w2pP1 LEU 88 HB2 -0.00 0.11 0.16 -0.04 1.64 1.87 2w2pP1 LEU 88 HB3 -0.03 -0.03 0.17 -0.04 1.64 1.71 2w2pP1 LEU 88 HG -0.09 -0.05 -0.23 -0.04 1.64 1.24 2w2pP1 LEU 88 HD13 -0.05 0.01 -0.02 -0.04 0.93 0.83 2w2pP1 LEU 88 HD23 -0.34 0.02 -0.00 -0.04 0.89 0.53 2w2pP1 SER 89 H 0.03 0.12 -0.12 -0.55 8.46 7.94 2w2pP1 SER 89 HA -0.01 0.10 0.40 -0.75 4.49 4.23 2w2pP1 SER 89 HB2 -0.00 0.07 0.05 -0.04 3.95 4.03 2w2pP1 SER 89 HB3 -0.02 0.05 0.09 -0.04 3.93 4.01 2w2pP1 GLN 90 H 0.05 0.12 -0.38 -0.55 8.47 7.71 2w2pP1 GLN 90 HA 0.08 0.10 0.55 -0.75 4.36 4.33 2w2pP1 GLN 90 HB2 -0.08 0.12 0.06 -0.04 2.15 2.21 2w2pP1 GLN 90 HB3 -0.19 0.06 -0.06 -0.04 2.02 1.79 2w2pP1 GLN 90 HG2 0.06 0.07 0.01 -0.04 2.40 2.50 2w2pP1 GLN 90 HG3 0.06 -0.05 -0.02 -0.04 2.39 2.33 2w2pP1 GLN 90 HE21 0.06 0.06 0.03 -0.04 6.97 7.08 2w2pP1 GLN 90 HE22 0.09 0.03 0.00 -0.04 7.69 7.77 2w2pP1 SER 91 H 0.05 0.33 -0.23 -0.55 8.46 8.06 2w2pP1 SER 91 HA 0.17 0.00 0.46 -0.75 4.49 4.36 2w2pP1 SER 91 HB2 0.09 0.00 0.23 -0.04 3.95 4.23 2w2pP1 SER 91 HB3 0.20 0.00 0.01 -0.04 3.93 4.10 2w2pP1 GLU 92 H 0.02 0.56 -0.04 -0.55 8.60 8.59 2w2pP1 GLU 92 HA -0.09 0.07 0.45 -0.75 4.29 3.97 2w2pP1 GLU 92 HB2 -0.02 0.06 0.13 -0.04 2.09 2.21 2w2pP1 GLU 92 HB3 -0.04 0.02 -0.01 -0.04 1.99 1.92 2w2pP1 GLU 92 HG2 -0.05 0.02 0.01 -0.04 2.34 2.28 2w2pP1 GLU 92 HG3 -0.02 -0.03 -0.00 -0.04 2.34 2.24 2w2pP1 ARG 93 H 0.02 0.40 -0.22 -0.55 8.46 8.10 2w2pP1 ARG 93 HA -0.01 0.00 0.47 -0.75 4.34 4.04 2w2pP1 ARG 93 HB2 0.06 0.00 0.15 -0.04 1.90 2.07 2w2pP1 ARG 93 HB3 0.04 0.00 -0.02 -0.04 1.80 1.77 2w2pP1 ARG 93 HG2 0.01 -0.03 0.04 -0.04 1.67 1.64 2w2pP1 ARG 93 HG3 0.02 0.14 0.09 -0.04 1.67 1.87 2w2pP1 ARG 93 HD2 0.05 -0.01 -0.01 -0.04 3.22 3.21 2w2pP1 ARG 93 HD3 0.02 0.01 -0.00 -0.04 3.22 3.20 2w2pP1 THR 94 H 0.07 0.43 -0.29 -0.55 8.28 7.94 2w2pP1 THR 94 HA 0.05 0.07 0.44 -0.75 4.39 4.20 2w2pP1 THR 94 HB 0.23 0.03 0.15 -0.04 4.32 4.69 2w2pP1 THR 94 HG23 0.23 -0.01 -0.10 -0.04 1.22 1.31 2w2pP1 ALA 95 H -0.20 0.52 -0.12 -0.55 8.40 8.05 2w2pP1 ALA 95 HA -0.65 0.03 0.45 -0.75 4.34 3.42 2w2pP1 ALA 95 HB3 -0.86 0.01 0.07 -0.04 1.41 0.60 2w2pP1 ARG 96 H -0.12 0.61 -0.13 -0.55 8.46 8.26 2w2pP1 ARG 96 HA -0.08 0.02 0.51 -0.75 4.34 4.04 2w2pP1 ARG 96 HB2 -0.05 0.07 0.19 -0.04 1.90 2.07 2w2pP1 ARG 96 HB3 -0.03 -0.01 0.01 -0.04 1.80 1.72 2w2pP1 ARG 96 HG2 -0.04 -0.01 0.04 -0.04 1.67 1.62 2w2pP1 ARG 96 HG3 -0.07 -0.04 0.02 -0.04 1.67 1.54 2w2pP1 ARG 96 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2w2pP1 ARG 96 HD3 -0.05 0.02 -0.07 -0.04 3.22 3.08 2w2pP1 ARG 97 H -0.04 0.45 -0.32 -0.55 8.46 8.00 2w2pP1 ARG 97 HA -0.01 0.02 0.57 -0.75 4.34 4.16 2w2pP1 ARG 97 HB2 -0.00 0.03 0.12 -0.04 1.90 2.01 2w2pP1 ARG 97 HB3 0.01 0.16 0.19 -0.04 1.80 2.12 2w2pP1 ARG 97 HG2 0.00 0.04 -0.06 -0.04 1.67 1.61 2w2pP1 ARG 97 HG3 -0.00 -0.09 0.01 -0.04 1.67 1.55 2w2pP1 ARG 97 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 2w2pP1 ARG 97 HD3 -0.00 -0.01 0.01 -0.04 3.22 3.18 2w2pP1 LEU 98 H -0.02 0.55 -0.06 -0.55 8.37 8.29 2w2pP1 LEU 98 HA 0.02 0.03 0.43 -0.75 4.35 4.07 2w2pP1 LEU 98 HB2 0.10 0.06 0.09 -0.04 1.64 1.85 2w2pP1 LEU 98 HB3 -0.02 0.12 0.20 -0.04 1.64 1.90 2w2pP1 LEU 98 HG 0.07 -0.02 -0.21 -0.04 1.64 1.44 2w2pP1 LEU 98 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.82 2w2pP1 LEU 98 HD23 0.30 -0.01 -0.08 -0.04 0.89 1.07 2w2pP1 GLN 99 H -0.04 0.55 -0.14 -0.55 8.47 8.29 2w2pP1 GLN 99 HA 0.01 -0.01 0.37 -0.75 4.36 3.98 2w2pP1 GLN 99 HB2 -0.03 0.10 0.13 -0.04 2.15 2.30 2w2pP1 GLN 99 HB3 -0.01 -0.01 0.03 -0.04 2.02 1.99 2w2pP1 GLN 99 HG2 -0.01 -0.07 -0.03 -0.04 2.40 2.25 2w2pP1 GLN 99 HG3 -0.07 0.20 0.04 -0.04 2.39 2.52 2w2pP1 GLN 99 HE21 -0.01 -0.01 0.06 -0.04 6.97 6.96 2w2pP1 GLN 99 HE22 0.00 0.18 -0.00 -0.04 7.69 7.83 2w2pP1 ALA 100 H -0.01 0.36 -0.35 -0.55 8.40 7.86 2w2pP1 ALA 100 HA 0.00 0.02 0.47 -0.75 4.34 4.08 2w2pP1 ALA 100 HB3 -0.00 0.01 0.13 -0.04 1.41 1.50 2w2pP1 GLN 101 H -0.00 0.78 0.03 -0.55 8.47 8.73 2w2pP1 GLN 101 HA 0.00 0.02 0.42 -0.75 4.36 4.05 2w2pP1 GLN 101 HB2 -0.01 0.08 0.14 -0.04 2.15 2.32 2w2pP1 GLN 101 HB3 -0.01 -0.05 -0.03 -0.04 2.02 1.89 2w2pP1 GLN 101 HG2 -0.00 -0.04 0.03 -0.04 2.40 2.34 2w2pP1 GLN 101 HG3 -0.00 0.06 0.07 -0.04 2.39 2.48 2w2pP1 GLN 101 HE21 -0.01 0.04 -0.04 -0.04 6.97 6.92 2w2pP1 GLN 101 HE22 -0.01 -0.03 -0.02 -0.04 7.69 7.59 2w2pP1 ALA 102 H 0.01 0.56 -0.19 -0.55 8.40 8.23 2w2pP1 ALA 102 HA 0.01 0.00 0.38 -0.75 4.34 3.97 2w2pP1 ALA 102 HB3 0.03 -0.01 -0.01 -0.04 1.41 1.38 2w2pP1 ALA 103 H 0.04 0.55 -0.06 -0.55 8.40 8.39 2w2pP1 ALA 103 HA 0.06 0.14 0.45 -0.75 4.34 4.24 2w2pP1 ALA 103 HB3 0.03 0.00 0.15 -0.04 1.41 1.55 2w2pP1 ARG 104 H 0.03 0.45 -0.31 -0.55 8.46 8.08 2w2pP1 ARG 104 HA 0.03 0.03 0.46 -0.75 4.34 4.10 2w2pP1 ARG 104 HB2 0.02 0.17 0.14 -0.04 1.90 2.19 2w2pP1 ARG 104 HB3 0.02 -0.06 0.07 -0.04 1.80 1.78 2w2pP1 ARG 104 HG2 0.01 -0.06 0.04 -0.04 1.67 1.62 2w2pP1 ARG 104 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2w2pP1 ARG 104 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.10 2w2pP1 ARG 104 HD3 0.01 0.11 -0.08 -0.04 3.22 3.22 2w2pP1 ARG 105 H 0.08 0.31 -0.36 -0.55 8.46 7.94 2w2pP1 ARG 105 HA 0.08 0.11 0.78 -0.75 4.34 4.56 2w2pP1 ARG 105 HB2 0.13 0.05 0.13 -0.04 1.90 2.17 2w2pP1 ARG 105 HB3 0.19 -0.09 0.13 -0.04 1.80 2.00 2w2pP1 ARG 105 HG2 0.04 -0.03 0.01 -0.04 1.67 1.66 2w2pP1 ARG 105 HG3 0.03 0.14 -0.02 -0.04 1.67 1.78 2w2pP1 ARG 105 HD2 -0.05 -0.06 -0.04 -0.04 3.22 3.03 2w2pP1 ARG 105 HD3 -0.01 -0.05 -0.02 -0.04 3.22 3.11 2w2pP1 GLY 106 H 0.08 0.37 -0.40 -0.55 8.43 7.94 2w2pP1 GLY 106 HA2 -0.01 0.03 0.26 -0.51 4.01 3.78 2w2pP1 GLY 106 HA3 -0.05 0.07 0.62 -0.51 4.01 4.14 2w2pP1 TYR 107 H 0.22 0.57 0.01 -0.55 8.29 8.55 2w2pP1 TYR 107 HA 0.01 0.13 0.86 -0.75 4.56 4.81 2w2pP1 TYR 107 HB2 0.01 0.02 -0.07 -0.04 3.06 2.97 2w2pP1 TYR 107 HB3 0.02 -0.01 -0.15 -0.04 2.98 2.80 2w2pP1 TYR 107 HD2 0.01 -0.00 -0.21 -0.04 7.15 6.90 2w2pP1 TYR 107 HE2 0.00 -0.01 -0.04 -0.04 6.85 6.76 2w2pP1 LEU 108 H 0.07 0.13 0.16 -0.55 8.37 8.19 2w2pP1 LEU 108 HA 0.06 0.14 0.76 -0.75 4.35 4.55 2w2pP1 LEU 108 HB2 0.03 0.00 0.12 -0.04 1.64 1.75 2w2pP1 LEU 108 HB3 0.05 -0.03 0.01 -0.04 1.64 1.64 2w2pP1 LEU 108 HG 0.02 0.01 0.02 -0.04 1.64 1.65 2w2pP1 LEU 108 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2w2pP1 LEU 108 HD23 0.03 0.00 0.00 -0.04 0.89 0.88 2w2pP1 THR 109 H 0.05 0.25 0.21 -0.55 8.28 8.24 2w2pP1 THR 109 HA 0.09 0.27 0.88 -0.75 4.39 4.87 2w2pP1 THR 109 HB 0.08 -0.03 -0.05 -0.04 4.32 4.28 2w2pP1 THR 109 HG23 0.07 -0.00 -0.25 -0.04 1.22 1.00 2w2pP1 LYS 110 H 0.08 0.66 0.27 -0.55 8.42 8.87 2w2pP1 LYS 110 HA 0.04 0.16 0.97 -0.75 4.32 4.73 2w2pP1 LYS 110 HB2 0.06 0.03 0.21 -0.04 1.87 2.12 2w2pP1 LYS 110 HB3 0.04 0.02 -0.02 -0.04 1.79 1.79 2w2pP1 LYS 110 HG2 0.03 0.05 -0.05 -0.04 1.46 1.44 2w2pP1 LYS 110 HG3 0.04 -0.04 -0.33 -0.04 1.46 1.09 2w2pP1 LYS 110 HD2 0.04 -0.00 -0.05 -0.04 1.69 1.64 2w2pP1 LYS 110 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 2w2pP1 LYS 110 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 2w2pP1 LYS 110 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 2w2pP1 ILE 111 H 0.02 0.21 0.08 -0.55 8.25 8.01 2w2pP1 ILE 111 HA 0.10 0.15 0.83 -0.75 4.18 4.51 2w2pP1 ILE 111 HB -0.03 0.02 0.15 -0.04 1.89 1.97 2w2pP1 ILE 111 HG12 -0.04 0.00 -0.02 -0.04 1.49 1.39 2w2pP1 ILE 111 HG13 -0.17 -0.00 -0.05 -0.04 1.21 0.94 2w2pP1 ILE 111 HG23 -0.04 -0.02 -0.16 -0.04 0.93 0.67 2w2pP1 ILE 111 HD13 -0.14 0.00 -0.11 -0.04 0.88 0.60 2w2pP1 LEU 112 H 0.11 0.63 0.40 -0.55 8.37 8.95 2w2pP1 LEU 112 HA 0.04 0.10 0.49 -0.75 4.35 4.22 2w2pP1 LEU 112 HB2 0.07 -0.02 0.08 -0.04 1.64 1.73 2w2pP1 LEU 112 HB3 0.04 -0.02 0.03 -0.04 1.64 1.65 2w2pP1 LEU 112 HG 0.07 0.06 -0.00 -0.04 1.64 1.72 2w2pP1 LEU 112 HD13 0.03 -0.01 -0.05 -0.04 0.93 0.86 2w2pP1 LEU 112 HD23 0.03 -0.01 -0.09 -0.04 0.89 0.79 2w2pP1 HIS 113 H 0.10 0.27 0.18 -0.55 8.41 8.42 2w2pP1 HIS 113 HA -0.09 0.16 0.72 -0.75 4.63 4.66 2w2pP1 HIS 113 HB2 -0.15 0.11 -0.28 -0.04 3.26 2.90 2w2pP1 HIS 113 HB3 -0.29 -0.09 -0.02 -0.04 3.20 2.76 2w2pP1 HIS 113 HD2 -0.15 0.05 0.07 -0.04 6.97 6.89 2w2pP1 HIS 113 HE1 -0.55 -0.07 -0.11 -0.04 7.75 6.98 2w2pP1 VAL 114 H -0.52 0.26 0.14 -0.55 8.24 7.57 2w2pP1 VAL 114 HA 0.01 0.11 1.06 -0.75 4.13 4.56 2w2pP1 VAL 114 HB -0.05 -0.00 0.12 -0.04 2.12 2.14 2w2pP1 VAL 114 HG13 0.10 0.01 -0.11 -0.04 0.97 0.93 2w2pP1 VAL 114 HG23 -0.05 -0.00 -0.11 -0.04 0.95 0.75 2w2pP1 PHE 115 H 0.20 0.59 0.31 -0.55 8.34 8.88 2w2pP1 PHE 115 HA -0.08 0.03 0.61 -0.75 4.62 4.43 2w2pP1 PHE 115 HB2 0.04 0.08 0.04 -0.04 3.15 3.27 2w2pP1 PHE 115 HB3 0.04 0.01 0.02 -0.04 3.06 3.09 2w2pP1 PHE 115 HD2 0.09 -0.02 -0.27 -0.04 7.28 7.04 2w2pP1 PHE 115 HE2 0.05 0.01 -0.18 -0.04 7.38 7.22 2w2pP1 PHE 115 HZ 0.03 0.01 -0.11 -0.04 7.32 7.21 2w2pP1 HIS 116 H -0.26 0.25 0.15 -0.55 8.41 8.01 2w2pP1 HIS 116 HA 0.08 0.12 0.36 -0.75 4.63 4.44 2w2pP1 HIS 116 HB2 0.04 -0.01 0.06 -0.04 3.26 3.31 2w2pP1 HIS 116 HB3 0.03 0.00 0.12 -0.04 3.20 3.32 2w2pP1 HIS 116 HD2 0.02 0.01 0.07 -0.04 6.97 7.01 2w2pP1 HIS 116 HE1 -0.08 0.00 0.04 -0.04 7.75 7.67 2w2pP1 GLY 117 H 0.11 0.22 -0.23 -0.55 8.43 7.98 2w2pP1 GLY 117 HA2 0.07 0.05 0.32 -0.51 4.01 3.94 2w2pP1 GLY 117 HA3 0.05 0.11 0.59 -0.51 4.01 4.26 2w2pP1 LEU 118 H 0.08 0.07 -0.00 -0.55 8.37 7.98 2w2pP1 LEU 118 HA 0.02 0.19 0.72 -0.75 4.35 4.52 2w2pP1 LEU 118 HB2 0.03 -0.06 0.13 -0.04 1.64 1.70 2w2pP1 LEU 118 HB3 -0.03 0.05 -0.03 -0.04 1.64 1.59 2w2pP1 LEU 118 HG 0.02 -0.02 -0.03 -0.04 1.64 1.57 2w2pP1 LEU 118 HD13 -0.00 0.00 -0.02 -0.04 0.93 0.86 2w2pP1 LEU 118 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 2w2pP1 LEU 119 H -0.01 0.08 0.07 -0.55 8.37 7.97 2w2pP1 LEU 119 HA -0.02 0.29 0.80 -0.75 4.35 4.66 2w2pP1 LEU 119 HB2 -0.12 0.16 -0.02 -0.04 1.64 1.61 2w2pP1 LEU 119 HB3 -0.07 0.06 -0.03 -0.04 1.64 1.56 2w2pP1 LEU 119 HG -0.16 -0.15 -0.11 -0.04 1.64 1.18 2w2pP1 LEU 119 HD13 -0.56 -0.01 -0.15 -0.04 0.93 0.17 2w2pP1 LEU 119 HD23 -0.16 0.02 -0.09 -0.04 0.89 0.62 2w2pP1 PRO 120 HA 0.09 0.17 0.77 -0.51 4.44 4.96 2w2pP1 PRO 120 HB2 0.01 -0.10 -0.03 -0.04 2.28 2.12 2w2pP1 PRO 120 HB3 0.01 0.18 0.08 -0.04 2.02 2.25 2w2pP1 PRO 120 HG2 -0.03 0.16 -0.14 -0.04 2.03 1.97 2w2pP1 PRO 120 HG3 -0.03 0.17 -0.03 -0.04 2.03 2.09 2w2pP1 PRO 120 HD2 -0.05 0.10 0.19 -0.04 3.68 3.88 2w2pP1 PRO 120 HD3 -0.02 0.18 0.18 -0.04 3.65 3.95 2w2pP1 GLY 121 H 0.16 0.27 0.33 -0.55 8.43 8.64 2w2pP1 GLY 121 HA2 0.07 -0.02 0.41 -0.51 4.01 3.95 2w2pP1 GLY 121 HA3 -0.05 0.33 0.96 -0.51 4.01 4.74 2w2pP1 PHE 122 H -0.36 0.48 0.40 -0.55 8.34 8.31 2w2pP1 PHE 122 HA 0.20 0.03 0.92 -0.75 4.62 5.00 2w2pP1 PHE 122 HB2 0.04 0.10 0.19 -0.04 3.15 3.45 2w2pP1 PHE 122 HB3 0.05 -0.03 -0.02 -0.04 3.06 3.02 2w2pP1 PHE 122 HD2 0.07 -0.02 -0.26 -0.04 7.28 7.02 2w2pP1 PHE 122 HE2 0.05 0.01 -0.11 -0.04 7.38 7.29 2w2pP1 PHE 122 HZ 0.03 0.07 -0.13 -0.04 7.32 7.25 2w2pP1 LEU 123 H 0.26 0.81 0.43 -0.55 8.37 9.32 2w2pP1 LEU 123 HA 0.20 0.32 1.12 -0.75 4.35 5.24 2w2pP1 LEU 123 HB2 0.22 -0.00 0.03 -0.04 1.64 1.85 2w2pP1 LEU 123 HB3 0.13 -0.17 0.27 -0.04 1.64 1.83 2w2pP1 LEU 123 HG 0.11 0.01 -0.16 -0.04 1.64 1.56 2w2pP1 LEU 123 HD13 0.14 0.06 -0.11 -0.04 0.93 0.98 2w2pP1 LEU 123 HD23 0.04 -0.00 -0.07 -0.04 0.89 0.81 2w2pP1 VAL 124 H 0.21 0.67 0.39 -0.55 8.24 8.97 2w2pP1 VAL 124 HA 0.21 0.25 1.22 -0.75 4.13 5.05 2w2pP1 VAL 124 HB 0.47 -0.04 -0.12 -0.04 2.12 2.39 2w2pP1 VAL 124 HG13 0.26 0.01 -0.06 -0.04 0.97 1.14 2w2pP1 VAL 124 HG23 0.18 0.00 -0.26 -0.04 0.95 0.83 2w2pP1 LYS 125 H 0.13 0.77 0.41 -0.55 8.42 9.17 2w2pP1 LYS 125 HA 0.12 0.35 1.17 -0.75 4.32 5.21 2w2pP1 LYS 125 HB2 0.06 -0.05 0.13 -0.04 1.87 1.97 2w2pP1 LYS 125 HB3 0.07 -0.07 0.25 -0.04 1.79 2.00 2w2pP1 LYS 125 HG2 0.06 -0.07 -0.06 -0.04 1.46 1.35 2w2pP1 LYS 125 HG3 0.05 0.32 0.15 -0.04 1.46 1.94 2w2pP1 LYS 125 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.64 2w2pP1 LYS 125 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.62 2w2pP1 LYS 125 HE2 0.03 -0.03 -0.03 -0.04 2.99 2.92 2w2pP1 LYS 125 HE3 0.02 0.07 -0.06 -0.04 2.99 2.98 2w2pP1 MET 126 H 0.21 0.63 0.26 -0.55 8.47 9.02 2w2pP1 MET 126 HA 0.13 0.16 0.62 -0.75 4.52 4.67 2w2pP1 MET 126 HB2 0.10 -0.02 0.13 -0.04 2.15 2.32 2w2pP1 MET 126 HB3 0.13 -0.01 -0.29 -0.04 2.03 1.82 2w2pP1 MET 126 HG2 0.27 -0.05 -0.31 -0.04 2.63 2.50 2w2pP1 MET 126 HG3 0.08 0.23 -0.42 -0.04 2.56 2.42 2w2pP1 MET 126 HE3 -0.23 -0.01 -0.25 -0.04 2.10 1.58 2w2pP1 SER 127 H 0.15 0.19 0.15 -0.55 8.46 8.42 2w2pP1 SER 127 HA 0.14 0.13 0.68 -0.75 4.49 4.68 2w2pP1 SER 127 HB2 0.21 0.12 0.14 -0.04 3.95 4.38 2w2pP1 SER 127 HB3 0.23 0.04 0.13 -0.04 3.93 4.29 2w2pP1 GLY 128 H 0.12 0.21 0.18 -0.55 8.43 8.40 2w2pP1 GLY 128 HA2 -0.02 0.09 0.44 -0.51 4.01 4.01 2w2pP1 GLY 128 HA3 0.05 0.09 0.33 -0.51 4.01 3.96 2w2pP1 ASP 129 H 0.02 0.07 -0.30 -0.55 8.40 7.64 2w2pP1 ASP 129 HA -0.07 0.09 0.40 -0.75 4.63 4.30 2w2pP1 ASP 129 HB2 -0.05 0.01 -0.03 -0.04 2.71 2.59 2w2pP1 ASP 129 HB3 -0.06 0.07 0.03 -0.04 2.70 2.69 2w2pP1 LEU 130 H -0.17 0.40 -0.55 -0.55 8.37 7.51 2w2pP1 LEU 130 HA -0.24 0.15 0.53 -0.75 4.35 4.03 2w2pP1 LEU 130 HB2 -0.15 0.14 -0.02 -0.04 1.64 1.57 2w2pP1 LEU 130 HB3 -0.16 -0.04 0.09 -0.04 1.64 1.49 2w2pP1 LEU 130 HG -0.55 -0.09 -0.11 -0.04 1.64 0.85 2w2pP1 LEU 130 HD13 -0.06 0.00 -0.08 -0.04 0.93 0.74 2w2pP1 LEU 130 HD23 -0.62 0.03 -0.11 -0.04 0.89 0.15 2w2pP1 LEU 131 H -0.22 0.44 -0.42 -0.55 8.37 7.63 2w2pP1 LEU 131 HA -0.25 0.06 0.41 -0.75 4.35 3.81 2w2pP1 LEU 131 HB2 -0.33 0.10 0.10 -0.04 1.64 1.46 2w2pP1 LEU 131 HB3 -0.40 0.01 -0.05 -0.04 1.64 1.16 2w2pP1 LEU 131 HG -0.48 -0.02 -0.02 -0.04 1.64 1.08 2w2pP1 LEU 131 HD13 -0.74 0.01 0.00 -0.04 0.93 0.16 2w2pP1 LEU 131 HD23 -0.67 -0.01 -0.11 -0.04 0.89 0.07 2w2pP1 GLU 132 H -0.15 0.19 -0.10 -0.55 8.60 7.99 2w2pP1 GLU 132 HA -0.08 0.08 0.35 -0.75 4.29 3.88 2w2pP1 GLU 132 HB2 -0.10 0.04 0.08 -0.04 2.09 2.07 2w2pP1 GLU 132 HB3 -0.07 0.06 -0.12 -0.04 1.99 1.82 2w2pP1 GLU 132 HG2 -0.06 0.02 0.02 -0.04 2.34 2.28 2w2pP1 GLU 132 HG3 -0.08 -0.02 0.02 -0.04 2.34 2.22 2w2pP1 LEU 133 H -0.11 0.05 -0.49 -0.55 8.37 7.28 2w2pP1 LEU 133 HA -0.05 0.10 0.42 -0.75 4.35 4.06 2w2pP1 LEU 133 HB2 -0.07 0.02 -0.00 -0.04 1.64 1.55 2w2pP1 LEU 133 HB3 -0.11 -0.06 0.04 -0.04 1.64 1.47 2w2pP1 LEU 133 HG -0.08 0.04 -0.02 -0.04 1.64 1.53 2w2pP1 LEU 133 HD13 -0.02 0.01 -0.34 -0.04 0.93 0.54 2w2pP1 LEU 133 HD23 -0.08 -0.00 -0.13 -0.04 0.89 0.64 2w2pP1 ALA 134 H -0.08 0.52 -0.05 -0.55 8.40 8.24 2w2pP1 ALA 134 HA 0.01 0.01 0.29 -0.75 4.34 3.89 2w2pP1 ALA 134 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.35 2w2pP1 LEU 135 H -0.05 0.62 -0.23 -0.55 8.37 8.16 2w2pP1 LEU 135 HA 0.01 -0.03 0.26 -0.75 4.35 3.84 2w2pP1 LEU 135 HB2 -0.03 0.11 0.00 -0.04 1.64 1.68 2w2pP1 LEU 135 HB3 0.01 0.02 -0.07 -0.04 1.64 1.56 2w2pP1 LEU 135 HG -0.03 0.02 -0.10 -0.04 1.64 1.50 2w2pP1 LEU 135 HD13 -0.02 -0.02 -0.15 -0.04 0.93 0.69 2w2pP1 LEU 135 HD23 0.10 0.01 -0.37 -0.04 0.89 0.59 2w2pP1 LYS 136 H -0.02 0.37 -0.54 -0.55 8.42 7.68 2w2pP1 LYS 136 HA -0.01 0.12 0.68 -0.75 4.32 4.35 2w2pP1 LYS 136 HB2 -0.02 0.15 0.12 -0.04 1.87 2.07 2w2pP1 LYS 136 HB3 -0.02 -0.09 0.16 -0.04 1.79 1.80 2w2pP1 LYS 136 HG2 -0.01 -0.05 0.02 -0.04 1.46 1.37 2w2pP1 LYS 136 HG3 -0.01 -0.02 -0.14 -0.04 1.46 1.24 2w2pP1 LYS 136 HD2 -0.03 0.22 -0.01 -0.04 1.69 1.84 2w2pP1 LYS 136 HD3 -0.02 -0.06 -0.01 -0.04 1.68 1.54 2w2pP1 LYS 136 HE2 -0.02 -0.04 -0.02 -0.04 2.99 2.88 2w2pP1 LYS 136 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 2w2pP1 LEU 137 H 0.00 0.38 -0.39 -0.55 8.37 7.81 2w2pP1 LEU 137 HA -0.01 0.09 0.62 -0.75 4.35 4.29 2w2pP1 LEU 137 HB2 0.05 0.08 0.08 -0.04 1.64 1.81 2w2pP1 LEU 137 HB3 0.05 -0.04 0.04 -0.04 1.64 1.65 2w2pP1 LEU 137 HG 0.02 0.14 -0.03 -0.04 1.64 1.73 2w2pP1 LEU 137 HD13 0.12 -0.02 -0.01 -0.04 0.93 0.98 2w2pP1 LEU 137 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.77 2w2pP1 PRO 138 HA -0.16 0.07 0.45 -0.51 4.44 4.28 2w2pP1 PRO 138 HB2 -0.73 -0.02 -0.03 -0.04 2.28 1.46 2w2pP1 PRO 138 HB3 -0.26 0.05 0.11 -0.04 2.02 1.88 2w2pP1 PRO 138 HG2 -0.08 -0.04 0.07 -0.04 2.03 1.95 2w2pP1 PRO 138 HG3 -0.09 0.04 0.07 -0.04 2.03 2.01 2w2pP1 PRO 138 HD2 -0.02 0.06 0.23 -0.04 3.68 3.91 2w2pP1 PRO 138 HD3 -0.05 0.21 0.20 -0.04 3.65 3.96 2w2pP1 HIS 139 H -0.15 0.17 0.14 -0.55 8.41 8.02 2w2pP1 HIS 139 HA 0.01 0.00 0.34 -0.75 4.63 4.22 2w2pP1 HIS 139 HB2 0.03 0.19 0.08 -0.04 3.26 3.52 2w2pP1 HIS 139 HB3 0.01 -0.11 0.10 -0.04 3.20 3.16 2w2pP1 HIS 139 HD2 0.04 0.10 -0.17 -0.04 6.97 6.90 2w2pP1 HIS 139 HE1 0.02 0.03 -0.03 -0.04 7.75 7.72 2w2pP1 VAL 140 H 0.03 0.40 -0.63 -0.55 8.24 7.49 2w2pP1 VAL 140 HA 0.00 -0.03 0.32 -0.75 4.13 3.67 2w2pP1 VAL 140 HB 0.02 0.17 0.04 -0.04 2.12 2.31 2w2pP1 VAL 140 HG13 -0.01 -0.02 -0.27 -0.04 0.97 0.62 2w2pP1 VAL 140 HG23 0.03 0.05 -0.13 -0.04 0.95 0.86 2w2pP1 ASP 141 H -0.06 0.71 0.50 -0.55 8.40 9.01 2w2pP1 ASP 141 HA 0.08 0.11 0.72 -0.75 4.63 4.79 2w2pP1 ASP 141 HB2 0.03 -0.10 -0.20 -0.04 2.71 2.39 2w2pP1 ASP 141 HB3 -0.06 0.08 -0.03 -0.04 2.70 2.65 2w2pP1 TYR 142 H -0.20 0.45 0.35 -0.55 8.29 8.34 2w2pP1 TYR 142 HA 0.08 0.08 0.50 -0.75 4.56 4.47 2w2pP1 TYR 142 HB2 0.22 0.11 0.14 -0.04 3.06 3.48 2w2pP1 TYR 142 HB3 0.10 0.11 0.07 -0.04 2.98 3.22 2w2pP1 TYR 142 HD2 -0.05 0.01 -0.31 -0.04 7.15 6.76 2w2pP1 TYR 142 HE2 -0.11 -0.01 -0.10 -0.04 6.85 6.59 2w2pP1 ILE 143 H 0.28 0.66 0.35 -0.55 8.25 8.99 2w2pP1 ILE 143 HA -0.01 0.25 1.12 -0.75 4.18 4.78 2w2pP1 ILE 143 HB 0.26 -0.04 0.05 -0.04 1.89 2.12 2w2pP1 ILE 143 HG12 -0.05 -0.02 -0.06 -0.04 1.49 1.32 2w2pP1 ILE 143 HG13 0.04 -0.03 -0.43 -0.04 1.21 0.75 2w2pP1 ILE 143 HG23 0.15 -0.00 -0.20 -0.04 0.93 0.83 2w2pP1 ILE 143 HD13 -0.01 0.02 -0.28 -0.04 0.88 0.58 2w2pP1 GLU 144 H 0.08 0.64 0.36 -0.55 8.60 9.13 2w2pP1 GLU 144 HA -0.06 0.33 1.22 -0.75 4.29 5.04 2w2pP1 GLU 144 HB2 0.13 -0.03 -0.07 -0.04 2.09 2.08 2w2pP1 GLU 144 HB3 0.05 -0.07 0.07 -0.04 1.99 2.00 2w2pP1 GLU 144 HG2 0.01 0.23 -0.18 -0.04 2.34 2.36 2w2pP1 GLU 144 HG3 -0.00 0.00 -0.09 -0.04 2.34 2.22 2w2pP1 GLU 145 H -0.13 0.66 0.45 -0.55 8.60 9.04 2w2pP1 GLU 145 HA 0.07 0.12 0.83 -0.75 4.29 4.55 2w2pP1 GLU 145 HB2 0.35 -0.03 0.16 -0.04 2.09 2.52 2w2pP1 GLU 145 HB3 0.04 -0.13 0.27 -0.04 1.99 2.12 2w2pP1 GLU 145 HG2 -0.03 0.29 -0.08 -0.04 2.34 2.48 2w2pP1 GLU 145 HG3 -0.11 -0.09 0.11 -0.04 2.34 2.21 2w2pP1 ASP 146 H -0.14 0.66 0.39 -0.55 8.40 8.76 2w2pP1 ASP 146 HA -0.01 -0.00 0.42 -0.75 4.63 4.28 2w2pP1 ASP 146 HB2 -0.07 -0.01 0.02 -0.04 2.71 2.61 2w2pP1 ASP 146 HB3 -0.07 0.10 0.10 -0.04 2.70 2.79 2w2pP1 SER 147 H -0.02 0.24 0.22 -0.55 8.46 8.35 2w2pP1 SER 147 HA 0.03 0.14 0.64 -0.75 4.49 4.55 2w2pP1 SER 147 HB2 0.14 0.07 0.05 -0.04 3.95 4.17 2w2pP1 SER 147 HB3 0.07 -0.04 -0.08 -0.04 3.93 3.84 2w2pP1 SER 148 H 0.04 0.63 0.29 -0.55 8.46 8.88 2w2pP1 SER 148 HA -0.27 0.04 0.50 -0.75 4.49 4.00 2w2pP1 SER 148 HB2 -0.41 -0.06 0.08 -0.04 3.95 3.52 2w2pP1 SER 148 HB3 -0.81 0.03 0.04 -0.04 3.93 3.15 2w2pP1 VAL 149 H -0.44 0.18 0.23 -0.55 8.24 7.66 2w2pP1 VAL 149 HA -0.40 0.17 0.76 -0.75 4.13 3.90 2w2pP1 VAL 149 HB -0.17 0.01 0.05 -0.04 2.12 1.96 2w2pP1 VAL 149 HG13 -0.12 0.02 -0.08 -0.04 0.97 0.75 2w2pP1 VAL 149 HG23 -0.19 -0.01 -0.02 -0.04 0.95 0.69 2w2pP1 PHE 150 H -0.14 0.22 0.11 -0.55 8.34 7.98 2w2pP1 PHE 150 HA -0.17 0.16 0.95 -0.75 4.62 4.81 2w2pP1 PHE 150 HB2 -0.29 -0.01 -0.04 -0.04 3.15 2.77 2w2pP1 PHE 150 HB3 -0.17 0.09 -0.01 -0.04 3.06 2.93 2w2pP1 PHE 150 HD2 -0.61 -0.01 -0.09 -0.04 7.28 6.54 2w2pP1 PHE 150 HE2 -1.34 0.02 -0.09 -0.04 7.38 5.92 2w2pP1 PHE 150 HZ -0.36 0.05 -0.09 -0.04 7.32 6.88 2w2pP1 ALA 151 H 0.04 0.13 0.13 -0.55 8.40 8.15 2w2pP1 ALA 151 HA -0.01 0.03 0.53 -0.75 4.34 4.14 2w2pP1 ALA 151 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2w2pP1 GLN 152 H 0.00 0.13 0.10 -0.55 8.47 8.15 2w2pP1 GLN 152 HA 0.01 0.26 0.72 -0.75 4.36 4.60 2w2pP1 GLN 152 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 2w2pP1 GLN 152 HB3 0.01 0.01 0.06 -0.04 2.02 2.06 2w2pP1 GLN 152 HG2 0.01 0.11 -0.08 -0.04 2.40 2.40 2w2pP1 GLN 152 HG3 0.02 -0.02 -0.01 -0.04 2.39 2.34 2w2pP1 GLN 152 HE21 -0.00 -0.06 -0.16 -0.04 6.97 6.71 2w2pP1 GLN 152 HE22 0.04 0.27 -0.55 -0.04 7.69 7.41