============================================================================= 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 4 1.000 -1.657 2.382 49.975 -99.200 -91.000 HIS 5 0.900 -5.683 4.644 44.437 -99.200 -91.000 TRP 12 1.040 9.864 0.434 37.651 -99.200 -91.000 TRP6 12 1.020 8.673 0.978 35.685 -99.200 -91.000 TYR 18 0.840 3.069 5.253 52.467 -99.200 -91.000 HIS 27 0.900 -6.324 28.376 52.864 -99.200 -91.000 TYR 47 0.840 3.584 3.254 64.272 -99.200 -91.000 HIS 53 0.900 6.639 20.372 48.937 -99.200 -91.000 PHE 55 1.000 2.883 17.741 47.136 -99.200 -91.000 HIS 56 0.900 2.330 26.007 49.396 -99.200 -91.000 PHE 62 1.000 -0.149 15.564 54.817 -99.200 -91.000 HIS 79 0.900 -10.470 19.190 55.653 -99.200 -91.000 TYR 82 0.840 -5.737 10.716 45.124 -99.200 -91.000 PHE 90 1.000 12.933 3.900 36.631 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pmwA1 THR 61 HA 0.02 -0.06 0.24 -0.75 4.39 3.84 2pmwA1 THR 61 HB 0.02 -0.06 0.06 -0.04 4.32 4.29 2pmwA1 THR 61 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 2pmwA1 ALA 62 H 0.03 0.11 0.11 -0.55 8.40 8.11 2pmwA1 ALA 62 HA 0.10 0.25 0.36 -0.75 4.34 4.29 2pmwA1 ALA 62 HB3 0.06 0.02 -0.11 -0.04 1.41 1.34 2pmwA1 THR 63 H 0.18 0.26 0.35 -0.55 8.28 8.53 2pmwA1 THR 63 HA 0.05 0.21 1.02 -0.75 4.39 4.91 2pmwA1 THR 63 HB -0.13 -0.02 0.10 -0.04 4.32 4.23 2pmwA1 THR 63 HG23 0.04 0.05 -0.08 -0.04 1.22 1.19 2pmwA1 PHE 64 H -0.02 0.18 0.21 -0.55 8.34 8.16 2pmwA1 PHE 64 HA 0.03 0.31 1.10 -0.75 4.62 5.30 2pmwA1 PHE 64 HB2 -0.04 0.01 -0.05 -0.04 3.15 3.03 2pmwA1 PHE 64 HB3 -0.08 -0.02 0.09 -0.04 3.06 3.01 2pmwA1 PHE 64 HD2 0.02 0.07 -0.05 -0.04 7.28 7.28 2pmwA1 PHE 64 HE2 0.17 -0.03 -0.10 -0.04 7.38 7.38 2pmwA1 PHE 64 HZ 0.22 -0.04 -0.07 -0.04 7.32 7.39 2pmwA1 HIS 65 H -0.28 0.54 0.43 -0.55 8.41 8.55 2pmwA1 HIS 65 HA -0.38 0.15 0.95 -0.75 4.63 4.59 2pmwA1 HIS 65 HB2 -0.09 -0.03 0.05 -0.04 3.26 3.15 2pmwA1 HIS 65 HB3 -0.15 0.01 -0.00 -0.04 3.20 3.01 2pmwA1 HIS 65 HD2 0.05 0.08 -0.25 -0.04 6.97 6.80 2pmwA1 HIS 65 HE1 -0.10 -0.01 -0.06 -0.04 7.75 7.54 2pmwA1 ARG 66 H -0.24 0.28 0.19 -0.55 8.46 8.14 2pmwA1 ARG 66 HA -0.06 0.19 0.59 -0.75 4.34 4.30 2pmwA1 ARG 66 HB2 0.02 0.01 0.15 -0.04 1.90 2.03 2pmwA1 ARG 66 HB3 -0.16 -0.02 -0.02 -0.04 1.80 1.57 2pmwA1 ARG 66 HG2 -0.17 -0.06 -0.04 -0.04 1.67 1.37 2pmwA1 ARG 66 HG3 -0.02 0.16 -0.21 -0.04 1.67 1.56 2pmwA1 ARG 66 HD2 0.15 -0.01 -0.03 -0.04 3.22 3.30 2pmwA1 ARG 66 HD3 0.17 -0.03 -0.08 -0.04 3.22 3.23 2pmwA1 CYS 67 H 0.03 0.19 0.07 -0.55 8.50 8.25 2pmwA1 CYS 67 HA 0.04 0.01 0.28 -0.75 4.58 4.16 2pmwA1 CYS 67 HB2 0.11 0.08 0.03 -0.04 2.97 3.15 2pmwA1 CYS 67 HB3 0.11 0.04 -0.02 -0.04 2.97 3.06 2pmwA1 ALA 68 H 0.02 0.12 0.18 -0.55 8.40 8.17 2pmwA1 ALA 68 HA -0.02 0.15 0.50 -0.75 4.34 4.21 2pmwA1 ALA 68 HB3 -0.02 0.01 0.11 -0.04 1.41 1.46 2pmwA1 LYS 69 H -0.01 0.03 -0.23 -0.55 8.42 7.66 2pmwA1 LYS 69 HA -0.24 0.14 0.78 -0.75 4.32 4.24 2pmwA1 LYS 69 HB2 -0.16 -0.01 0.13 -0.04 1.87 1.79 2pmwA1 LYS 69 HB3 -1.00 0.02 0.03 -0.04 1.79 0.80 2pmwA1 LYS 69 HG2 -0.16 -0.08 -0.04 -0.04 1.46 1.13 2pmwA1 LYS 69 HG3 -0.43 0.04 0.01 -0.04 1.46 1.04 2pmwA1 LYS 69 HD2 -0.87 0.01 -0.00 -0.04 1.69 0.79 2pmwA1 LYS 69 HD3 -0.36 0.04 -0.02 -0.04 1.68 1.30 2pmwA1 LYS 69 HE2 -0.14 -0.01 -0.04 -0.04 2.99 2.76 2pmwA1 LYS 69 HE3 -0.23 0.01 -0.01 -0.04 2.99 2.71 2pmwA1 ASP 70 H -0.11 0.22 0.09 -0.55 8.40 8.05 2pmwA1 ASP 70 HA 0.01 0.10 0.13 -0.75 4.63 4.12 2pmwA1 ASP 70 HB2 -0.04 0.04 0.14 -0.04 2.71 2.80 2pmwA1 ASP 70 HB3 -0.04 0.03 0.07 -0.04 2.70 2.72 2pmwA1 PRO 71 HA 0.08 0.13 0.48 -0.51 4.44 4.62 2pmwA1 PRO 71 HB2 0.13 0.04 -0.00 -0.04 2.28 2.41 2pmwA1 PRO 71 HB3 0.03 0.02 0.10 -0.04 2.02 2.12 2pmwA1 PRO 71 HG2 -0.38 0.03 -0.05 -0.04 2.03 1.60 2pmwA1 PRO 71 HG3 -0.13 0.04 0.03 -0.04 2.03 1.93 2pmwA1 PRO 71 HD2 -0.24 -0.05 -0.10 -0.04 3.68 3.24 2pmwA1 PRO 71 HD3 -0.10 0.11 0.10 -0.04 3.65 3.72 2pmwA1 TRP 72 H 0.13 0.41 -0.53 -0.55 7.97 7.43 2pmwA1 TRP 72 HA 0.14 0.14 0.67 -0.75 4.62 4.81 2pmwA1 TRP 72 HB2 0.08 0.10 0.08 -0.04 3.23 3.44 2pmwA1 TRP 72 HB3 0.14 -0.06 0.16 -0.04 3.23 3.42 2pmwA1 TRP 72 HD1 0.14 0.10 -0.45 -0.04 7.22 6.97 2pmwA1 TRP 72 HE1 -0.22 0.00 -0.09 -0.04 10.20 9.85 2pmwA1 TRP 72 HE3 0.09 -0.01 0.01 -0.04 7.59 7.64 2pmwA1 TRP 72 HZ2 -0.22 0.00 -0.04 -0.04 7.44 7.14 2pmwA1 TRP 72 HZ3 0.05 -0.01 -0.00 -0.04 7.13 7.12 2pmwA1 TRP 72 HH2 -0.02 -0.00 -0.02 -0.04 7.19 7.10 2pmwA1 ARG 73 H 0.17 0.45 -0.15 -0.55 8.46 8.38 2pmwA1 ARG 73 HA 0.11 0.00 0.63 -0.75 4.34 4.32 2pmwA1 ARG 73 HB2 0.08 0.13 0.15 -0.04 1.90 2.22 2pmwA1 ARG 73 HB3 0.07 -0.07 0.03 -0.04 1.80 1.80 2pmwA1 ARG 73 HG2 0.07 -0.17 0.04 -0.04 1.67 1.57 2pmwA1 ARG 73 HG3 0.08 0.06 -0.06 -0.04 1.67 1.71 2pmwA1 ARG 73 HD2 0.04 0.13 -0.06 -0.04 3.22 3.29 2pmwA1 ARG 73 HD3 0.05 -0.04 0.02 -0.04 3.22 3.20 2pmwA1 LEU 74 H 0.03 0.54 0.19 -0.55 8.37 8.58 2pmwA1 LEU 74 HA 0.02 0.20 0.81 -0.75 4.35 4.63 2pmwA1 LEU 74 HB2 -0.03 -0.04 -0.16 -0.04 1.64 1.37 2pmwA1 LEU 74 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.59 2pmwA1 LEU 74 HG 0.02 0.04 -0.40 -0.04 1.64 1.25 2pmwA1 LEU 74 HD13 -0.05 -0.03 -0.23 -0.04 0.93 0.58 2pmwA1 LEU 74 HD23 0.01 0.03 -0.05 -0.04 0.89 0.84 2pmwA1 PRO 75 HA -0.10 0.01 0.49 -0.51 4.44 4.33 2pmwA1 PRO 75 HB2 0.06 -0.01 0.03 -0.04 2.28 2.32 2pmwA1 PRO 75 HB3 0.09 0.00 0.10 -0.04 2.02 2.17 2pmwA1 PRO 75 HG2 0.04 0.03 0.03 -0.04 2.03 2.09 2pmwA1 PRO 75 HG3 0.06 0.04 0.02 -0.04 2.03 2.11 2pmwA1 PRO 75 HD2 0.03 0.21 0.02 -0.04 3.68 3.90 2pmwA1 PRO 75 HD3 0.05 0.08 -0.26 -0.04 3.65 3.47 2pmwA1 GLY 76 H -0.13 0.08 0.19 -0.55 8.43 8.02 2pmwA1 GLY 76 HA2 0.09 0.08 0.46 -0.51 4.01 4.13 2pmwA1 GLY 76 HA3 0.00 0.18 0.81 -0.51 4.01 4.50 2pmwA1 THR 77 H -0.35 0.32 -0.06 -0.55 8.28 7.63 2pmwA1 THR 77 HA -0.04 0.26 1.00 -0.75 4.39 4.86 2pmwA1 THR 77 HB -0.10 0.04 0.08 -0.04 4.32 4.30 2pmwA1 THR 77 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 2pmwA1 TYR 78 H 0.13 0.57 0.34 -0.55 8.29 8.77 2pmwA1 TYR 78 HA 0.10 0.18 1.08 -0.75 4.56 5.17 2pmwA1 TYR 78 HB2 0.06 0.00 -0.01 -0.04 3.06 3.07 2pmwA1 TYR 78 HB3 0.08 0.03 -0.15 -0.04 2.98 2.91 2pmwA1 TYR 78 HD2 0.16 0.06 -0.24 -0.04 7.15 7.10 2pmwA1 TYR 78 HE2 0.16 0.08 -0.15 -0.04 6.85 6.91 2pmwA1 VAL 79 H 0.17 0.88 0.37 -0.55 8.24 9.12 2pmwA1 VAL 79 HA 0.12 0.19 1.06 -0.75 4.13 4.75 2pmwA1 VAL 79 HB 0.06 -0.01 0.21 -0.04 2.12 2.33 2pmwA1 VAL 79 HG13 -0.06 -0.00 -0.20 -0.04 0.97 0.66 2pmwA1 VAL 79 HG23 0.09 -0.01 -0.05 -0.04 0.95 0.94 2pmwA1 VAL 80 H -0.18 0.74 0.35 -0.55 8.24 8.60 2pmwA1 VAL 80 HA -0.16 0.14 0.92 -0.75 4.13 4.28 2pmwA1 VAL 80 HB -1.40 -0.11 0.19 -0.04 2.12 0.76 2pmwA1 VAL 80 HG13 -0.23 0.02 -0.16 -0.04 0.97 0.55 2pmwA1 VAL 80 HG23 -0.16 0.01 -0.12 -0.04 0.95 0.64 2pmwA1 VAL 81 H -0.30 0.76 0.42 -0.55 8.24 8.57 2pmwA1 VAL 81 HA -0.25 0.20 0.92 -0.75 4.13 4.25 2pmwA1 VAL 81 HB -1.27 -0.01 0.20 -0.04 2.12 1.00 2pmwA1 VAL 81 HG13 -0.39 0.02 -0.09 -0.04 0.97 0.48 2pmwA1 VAL 81 HG23 -0.34 -0.01 -0.16 -0.04 0.95 0.40 2pmwA1 LEU 82 H -0.11 0.66 0.25 -0.55 8.37 8.63 2pmwA1 LEU 82 HA -0.03 0.09 0.78 -0.75 4.35 4.44 2pmwA1 LEU 82 HB2 0.01 -0.01 -0.14 -0.04 1.64 1.46 2pmwA1 LEU 82 HB3 0.06 0.01 0.05 -0.04 1.64 1.71 2pmwA1 LEU 82 HG 0.01 -0.01 -0.18 -0.04 1.64 1.42 2pmwA1 LEU 82 HD13 0.17 -0.02 -0.12 -0.04 0.93 0.91 2pmwA1 LEU 82 HD23 0.05 0.00 -0.41 -0.04 0.89 0.49 2pmwA1 LYS 83 H 0.06 0.66 0.26 -0.55 8.42 8.84 2pmwA1 LYS 83 HA 0.03 0.06 0.44 -0.75 4.32 4.09 2pmwA1 LYS 83 HB2 0.08 -0.07 0.11 -0.04 1.87 1.95 2pmwA1 LYS 83 HB3 0.05 -0.09 0.05 -0.04 1.79 1.75 2pmwA1 LYS 83 HG2 0.06 0.02 -0.01 -0.04 1.46 1.48 2pmwA1 LYS 83 HG3 0.06 0.17 -0.23 -0.04 1.46 1.43 2pmwA1 LYS 83 HD2 0.11 -0.10 -0.01 -0.04 1.69 1.65 2pmwA1 LYS 83 HD3 0.07 -0.05 -0.01 -0.04 1.68 1.65 2pmwA1 LYS 83 HE2 0.05 0.05 -0.03 -0.04 2.99 3.01 2pmwA1 LYS 83 HE3 0.05 0.17 -0.14 -0.04 2.99 3.04 2pmwA1 GLU 84 H 0.03 0.13 0.18 -0.55 8.60 8.40 2pmwA1 GLU 84 HA 0.01 0.13 0.33 -0.75 4.29 4.00 2pmwA1 GLU 84 HB2 0.02 -0.08 0.17 -0.04 2.09 2.16 2pmwA1 GLU 84 HB3 0.02 0.03 -0.04 -0.04 1.99 1.96 2pmwA1 GLU 84 HG2 0.02 0.06 0.10 -0.04 2.34 2.47 2pmwA1 GLU 84 HG3 0.03 -0.00 0.11 -0.04 2.34 2.44 2pmwA1 GLU 85 H 0.02 0.03 -0.20 -0.55 8.60 7.90 2pmwA1 GLU 85 HA 0.02 0.07 0.27 -0.75 4.29 3.90 2pmwA1 GLU 85 HB2 0.02 -0.00 0.07 -0.04 2.09 2.14 2pmwA1 GLU 85 HB3 0.03 -0.03 0.07 -0.04 1.99 2.01 2pmwA1 GLU 85 HG2 0.00 0.00 -0.55 -0.04 2.34 1.76 2pmwA1 GLU 85 HG3 0.03 -0.01 -0.08 -0.04 2.34 2.23 2pmwA1 THR 86 H 0.00 0.58 -0.44 -0.55 8.28 7.88 2pmwA1 THR 86 HA -0.09 -0.12 0.14 -0.75 4.39 3.56 2pmwA1 THR 86 HB -0.01 0.07 -0.02 -0.04 4.32 4.32 2pmwA1 THR 86 HG23 -0.14 -0.01 -0.15 -0.04 1.22 0.88 2pmwA1 HIS 87 H 0.01 0.02 0.19 -0.55 8.41 8.09 2pmwA1 HIS 87 HA -0.02 0.24 0.68 -0.75 4.63 4.78 2pmwA1 HIS 87 HB2 -0.04 0.17 0.15 -0.04 3.26 3.50 2pmwA1 HIS 87 HB3 -0.06 -0.13 0.15 -0.04 3.20 3.13 2pmwA1 HIS 87 HD2 -0.02 0.11 0.07 -0.04 6.97 7.09 2pmwA1 HIS 87 HE1 -0.04 0.08 0.04 -0.04 7.75 7.78 2pmwA1 LEU 88 H -0.75 0.23 0.20 -0.55 8.37 7.50 2pmwA1 LEU 88 HA -0.09 0.14 0.41 -0.75 4.35 4.06 2pmwA1 LEU 88 HB2 -0.30 0.06 0.17 -0.04 1.64 1.54 2pmwA1 LEU 88 HB3 -0.42 -0.03 0.13 -0.04 1.64 1.27 2pmwA1 LEU 88 HG -0.18 -0.02 -0.21 -0.04 1.64 1.18 2pmwA1 LEU 88 HD13 -0.15 0.01 -0.00 -0.04 0.93 0.74 2pmwA1 LEU 88 HD23 -0.52 0.01 -0.01 -0.04 0.89 0.34 2pmwA1 SER 89 H 0.56 0.09 -0.22 -0.55 8.46 8.34 2pmwA1 SER 89 HA 0.04 0.11 0.41 -0.75 4.49 4.30 2pmwA1 SER 89 HB2 0.18 -0.04 0.06 -0.04 3.95 4.11 2pmwA1 SER 89 HB3 0.04 0.06 -0.04 -0.04 3.93 3.95 2pmwA1 GLN 90 H 0.11 0.16 -0.20 -0.55 8.47 7.99 2pmwA1 GLN 90 HA 0.03 0.07 0.48 -0.75 4.36 4.19 2pmwA1 GLN 90 HB2 -0.13 0.09 0.11 -0.04 2.15 2.19 2pmwA1 GLN 90 HB3 -0.24 0.05 0.02 -0.04 2.02 1.80 2pmwA1 GLN 90 HG2 -0.02 0.05 0.01 -0.04 2.40 2.40 2pmwA1 GLN 90 HG3 0.00 -0.10 0.06 -0.04 2.39 2.31 2pmwA1 GLN 90 HE21 -0.06 0.04 -0.01 -0.04 6.97 6.89 2pmwA1 GLN 90 HE22 -0.00 0.03 -0.01 -0.04 7.69 7.66 2pmwA1 SER 91 H 0.03 0.53 -0.11 -0.55 8.46 8.36 2pmwA1 SER 91 HA 0.15 0.04 0.35 -0.75 4.49 4.29 2pmwA1 SER 91 HB2 0.05 0.16 0.15 -0.04 3.95 4.27 2pmwA1 SER 91 HB3 0.19 0.00 0.04 -0.04 3.93 4.13 2pmwA1 GLU 92 H 0.01 0.43 -0.31 -0.55 8.60 8.18 2pmwA1 GLU 92 HA -0.09 0.02 0.32 -0.75 4.29 3.79 2pmwA1 GLU 92 HB2 -0.02 0.11 0.14 -0.04 2.09 2.27 2pmwA1 GLU 92 HB3 -0.05 -0.04 0.03 -0.04 1.99 1.89 2pmwA1 GLU 92 HG2 -0.06 -0.05 0.02 -0.04 2.34 2.21 2pmwA1 GLU 92 HG3 -0.04 0.23 0.09 -0.04 2.34 2.58 2pmwA1 ARG 93 H 0.01 0.40 -0.16 -0.55 8.46 8.15 2pmwA1 ARG 93 HA -0.03 0.03 0.54 -0.75 4.34 4.13 2pmwA1 ARG 93 HB2 0.04 0.08 0.15 -0.04 1.90 2.13 2pmwA1 ARG 93 HB3 0.02 -0.03 0.04 -0.04 1.80 1.79 2pmwA1 ARG 93 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 2pmwA1 ARG 93 HG3 0.00 0.12 0.09 -0.04 1.67 1.85 2pmwA1 ARG 93 HD2 0.03 -0.02 -0.02 -0.04 3.22 3.17 2pmwA1 ARG 93 HD3 0.02 -0.01 -0.01 -0.04 3.22 3.18 2pmwA1 THR 94 H 0.06 0.62 -0.13 -0.55 8.28 8.28 2pmwA1 THR 94 HA 0.07 0.03 0.51 -0.75 4.39 4.24 2pmwA1 THR 94 HB 0.24 0.10 0.10 -0.04 4.32 4.72 2pmwA1 THR 94 HG23 0.25 -0.01 -0.10 -0.04 1.22 1.32 2pmwA1 ALA 95 H -0.23 0.46 -0.23 -0.55 8.40 7.85 2pmwA1 ALA 95 HA -0.77 0.03 0.39 -0.75 4.34 3.23 2pmwA1 ALA 95 HB3 -0.87 0.03 0.06 -0.04 1.41 0.58 2pmwA1 ARG 96 H -0.14 0.49 -0.13 -0.55 8.46 8.13 2pmwA1 ARG 96 HA -0.08 0.00 0.47 -0.75 4.34 3.98 2pmwA1 ARG 96 HB2 -0.05 0.09 0.19 -0.04 1.90 2.09 2pmwA1 ARG 96 HB3 -0.04 -0.04 0.03 -0.04 1.80 1.71 2pmwA1 ARG 96 HG2 -0.06 -0.05 0.05 -0.04 1.67 1.56 2pmwA1 ARG 96 HG3 -0.09 0.21 0.11 -0.04 1.67 1.87 2pmwA1 ARG 96 HD2 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2pmwA1 ARG 96 HD3 -0.03 -0.02 0.01 -0.04 3.22 3.13 2pmwA1 ARG 97 H -0.04 0.60 -0.23 -0.55 8.46 8.23 2pmwA1 ARG 97 HA -0.01 -0.01 0.47 -0.75 4.34 4.04 2pmwA1 ARG 97 HB2 0.00 0.01 0.12 -0.04 1.90 1.99 2pmwA1 ARG 97 HB3 0.01 0.14 0.19 -0.04 1.80 2.10 2pmwA1 ARG 97 HG2 0.01 0.02 -0.19 -0.04 1.67 1.47 2pmwA1 ARG 97 HG3 0.00 -0.08 0.07 -0.04 1.67 1.62 2pmwA1 ARG 97 HD2 0.01 -0.02 0.01 -0.04 3.22 3.18 2pmwA1 ARG 97 HD3 0.01 0.02 0.02 -0.04 3.22 3.24 2pmwA1 LEU 98 H -0.03 0.46 -0.27 -0.55 8.37 7.98 2pmwA1 LEU 98 HA 0.02 0.04 0.43 -0.75 4.35 4.08 2pmwA1 LEU 98 HB2 0.10 0.06 0.07 -0.04 1.64 1.82 2pmwA1 LEU 98 HB3 -0.01 0.13 0.15 -0.04 1.64 1.87 2pmwA1 LEU 98 HG 0.04 -0.02 -0.33 -0.04 1.64 1.29 2pmwA1 LEU 98 HD13 0.01 -0.02 -0.05 -0.04 0.93 0.83 2pmwA1 LEU 98 HD23 0.21 -0.01 -0.10 -0.04 0.89 0.95 2pmwA1 GLN 99 H -0.04 0.53 -0.09 -0.55 8.47 8.31 2pmwA1 GLN 99 HA 0.01 0.01 0.33 -0.75 4.36 3.95 2pmwA1 GLN 99 HB2 -0.03 0.11 0.15 -0.04 2.15 2.34 2pmwA1 GLN 99 HB3 -0.01 -0.02 0.00 -0.04 2.02 1.95 2pmwA1 GLN 99 HG2 -0.01 -0.08 -0.06 -0.04 2.40 2.21 2pmwA1 GLN 99 HG3 -0.08 0.22 0.03 -0.04 2.39 2.52 2pmwA1 GLN 99 HE21 -0.01 0.01 0.00 -0.04 6.97 6.93 2pmwA1 GLN 99 HE22 0.01 -0.00 -0.22 -0.04 7.69 7.44 2pmwA1 ALA 100 H -0.01 0.48 -0.30 -0.55 8.40 8.02 2pmwA1 ALA 100 HA 0.00 0.02 0.42 -0.75 4.34 4.03 2pmwA1 ALA 100 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 2pmwA1 GLN 101 H 0.00 0.67 -0.00 -0.55 8.47 8.60 2pmwA1 GLN 101 HA 0.01 -0.01 0.44 -0.75 4.36 4.06 2pmwA1 GLN 101 HB2 0.00 0.07 0.12 -0.04 2.15 2.30 2pmwA1 GLN 101 HB3 0.00 -0.06 0.01 -0.04 2.02 1.93 2pmwA1 GLN 101 HG2 0.00 -0.08 0.05 -0.04 2.40 2.33 2pmwA1 GLN 101 HG3 0.00 0.37 0.16 -0.04 2.39 2.88 2pmwA1 GLN 101 HE21 -0.00 0.03 -0.11 -0.04 6.97 6.85 2pmwA1 GLN 101 HE22 0.00 0.00 -0.09 -0.04 7.69 7.56 2pmwA1 ALA 102 H 0.02 0.74 -0.26 -0.55 8.40 8.35 2pmwA1 ALA 102 HA 0.05 -0.04 0.41 -0.75 4.34 4.01 2pmwA1 ALA 102 HB3 0.04 0.00 0.01 -0.04 1.41 1.43 2pmwA1 ALA 103 H 0.04 0.49 -0.20 -0.55 8.40 8.18 2pmwA1 ALA 103 HA 0.06 0.07 0.41 -0.75 4.34 4.12 2pmwA1 ALA 103 HB3 0.02 0.01 0.14 -0.04 1.41 1.54 2pmwA1 ARG 104 H 0.03 0.56 -0.10 -0.55 8.46 8.41 2pmwA1 ARG 104 HA 0.02 0.00 0.41 -0.75 4.34 4.02 2pmwA1 ARG 104 HB2 0.03 0.14 0.11 -0.04 1.90 2.13 2pmwA1 ARG 104 HB3 0.02 -0.06 0.08 -0.04 1.80 1.80 2pmwA1 ARG 104 HG2 0.01 -0.05 0.04 -0.04 1.67 1.63 2pmwA1 ARG 104 HG3 0.01 0.16 0.03 -0.04 1.67 1.84 2pmwA1 ARG 104 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 2pmwA1 ARG 104 HD3 0.01 -0.05 -0.01 -0.04 3.22 3.13 2pmwA1 ARG 105 H 0.09 0.27 -0.80 -0.55 8.46 7.47 2pmwA1 ARG 105 HA 0.06 0.14 0.79 -0.75 4.34 4.57 2pmwA1 ARG 105 HB2 0.25 0.10 0.09 -0.04 1.90 2.29 2pmwA1 ARG 105 HB3 0.26 -0.09 0.13 -0.04 1.80 2.06 2pmwA1 ARG 105 HG2 0.07 -0.04 -0.05 -0.04 1.67 1.61 2pmwA1 ARG 105 HG3 0.06 0.03 -0.18 -0.04 1.67 1.54 2pmwA1 ARG 105 HD2 0.04 0.06 -0.08 -0.04 3.22 3.20 2pmwA1 ARG 105 HD3 0.06 -0.08 -0.03 -0.04 3.22 3.13 2pmwA1 GLY 106 H 0.03 0.43 -0.18 -0.55 8.43 8.17 2pmwA1 GLY 106 HA2 -0.06 0.01 0.27 -0.51 4.01 3.73 2pmwA1 GLY 106 HA3 -0.18 0.09 0.55 -0.51 4.01 3.96 2pmwA1 TYR 107 H 0.17 0.56 0.02 -0.55 8.29 8.49 2pmwA1 TYR 107 HA 0.01 0.08 0.73 -0.75 4.56 4.63 2pmwA1 TYR 107 HB2 0.01 0.07 0.05 -0.04 3.06 3.14 2pmwA1 TYR 107 HB3 0.01 0.01 -0.07 -0.04 2.98 2.90 2pmwA1 TYR 107 HD2 0.01 0.02 -0.07 -0.04 7.15 7.06 2pmwA1 TYR 107 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.76 2pmwA1 LEU 108 H 0.08 0.12 0.18 -0.55 8.37 8.20 2pmwA1 LEU 108 HA 0.05 0.09 0.68 -0.75 4.35 4.42 2pmwA1 LEU 108 HB2 0.06 -0.05 0.10 -0.04 1.64 1.70 2pmwA1 LEU 108 HB3 0.04 0.04 0.04 -0.04 1.64 1.72 2pmwA1 LEU 108 HG 0.02 0.02 0.08 -0.04 1.64 1.72 2pmwA1 LEU 108 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2pmwA1 LEU 108 HD23 0.02 0.01 -0.00 -0.04 0.89 0.87 2pmwA1 THR 109 H 0.05 0.24 0.23 -0.55 8.28 8.25 2pmwA1 THR 109 HA 0.07 0.30 0.70 -0.75 4.39 4.71 2pmwA1 THR 109 HB 0.06 -0.04 -0.01 -0.04 4.32 4.29 2pmwA1 THR 109 HG23 0.06 0.01 -0.28 -0.04 1.22 0.97 2pmwA1 LYS 110 H 0.06 0.56 0.26 -0.55 8.42 8.74 2pmwA1 LYS 110 HA 0.02 0.12 0.79 -0.75 4.32 4.51 2pmwA1 LYS 110 HB2 0.03 0.04 -0.12 -0.04 1.87 1.78 2pmwA1 LYS 110 HB3 0.04 -0.06 0.15 -0.04 1.79 1.87 2pmwA1 LYS 110 HG2 0.02 0.00 -0.21 -0.04 1.46 1.23 2pmwA1 LYS 110 HG3 0.02 0.03 0.05 -0.04 1.46 1.51 2pmwA1 LYS 110 HD2 0.02 0.01 -0.02 -0.04 1.69 1.66 2pmwA1 LYS 110 HD3 0.02 -0.02 -0.03 -0.04 1.68 1.61 2pmwA1 LYS 110 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 2pmwA1 LYS 110 HE3 0.01 0.00 -0.04 -0.04 2.99 2.92 2pmwA1 ILE 111 H 0.00 0.20 0.09 -0.55 8.25 8.00 2pmwA1 ILE 111 HA 0.07 0.14 0.86 -0.75 4.18 4.49 2pmwA1 ILE 111 HB -0.05 0.01 0.17 -0.04 1.89 1.98 2pmwA1 ILE 111 HG12 -0.06 -0.02 -0.04 -0.04 1.49 1.33 2pmwA1 ILE 111 HG13 -0.17 0.01 -0.07 -0.04 1.21 0.93 2pmwA1 ILE 111 HG23 -0.06 -0.01 -0.15 -0.04 0.93 0.67 2pmwA1 ILE 111 HD13 -0.10 0.02 -0.10 -0.04 0.88 0.65 2pmwA1 LEU 112 H 0.09 0.72 0.43 -0.55 8.37 9.05 2pmwA1 LEU 112 HA 0.03 0.09 0.36 -0.75 4.35 4.08 2pmwA1 LEU 112 HB2 0.06 0.02 0.03 -0.04 1.64 1.71 2pmwA1 LEU 112 HB3 0.03 -0.01 0.06 -0.04 1.64 1.68 2pmwA1 LEU 112 HG 0.06 0.01 -0.03 -0.04 1.64 1.64 2pmwA1 LEU 112 HD13 0.03 -0.00 -0.09 -0.04 0.93 0.83 2pmwA1 LEU 112 HD23 0.02 0.00 -0.06 -0.04 0.89 0.82 2pmwA1 HIS 113 H 0.06 0.20 0.01 -0.55 8.41 8.13 2pmwA1 HIS 113 HA -0.10 0.08 0.53 -0.75 4.63 4.39 2pmwA1 HIS 113 HB2 -0.14 0.27 -0.15 -0.04 3.26 3.21 2pmwA1 HIS 113 HB3 -0.26 -0.11 -0.12 -0.04 3.20 2.66 2pmwA1 HIS 113 HD2 -1.73 -0.11 -0.47 -0.04 6.97 4.61 2pmwA1 HIS 113 HE1 -0.15 -0.02 0.02 -0.04 7.75 7.55 2pmwA1 VAL 114 H -0.56 0.22 0.16 -0.55 8.24 7.51 2pmwA1 VAL 114 HA -0.02 0.19 1.18 -0.75 4.13 4.73 2pmwA1 VAL 114 HB -0.09 -0.03 0.11 -0.04 2.12 2.08 2pmwA1 VAL 114 HG13 0.08 0.04 -0.06 -0.04 0.97 0.98 2pmwA1 VAL 114 HG23 -0.08 -0.01 -0.07 -0.04 0.95 0.75 2pmwA1 PHE 115 H 0.19 0.68 0.27 -0.55 8.34 8.92 2pmwA1 PHE 115 HA 0.09 0.04 0.59 -0.75 4.62 4.58 2pmwA1 PHE 115 HB2 0.07 -0.01 0.05 -0.04 3.15 3.22 2pmwA1 PHE 115 HB3 0.05 0.08 0.02 -0.04 3.06 3.18 2pmwA1 PHE 115 HD2 0.08 -0.03 -0.32 -0.04 7.28 6.97 2pmwA1 PHE 115 HE2 -0.01 0.00 -0.22 -0.04 7.38 7.11 2pmwA1 PHE 115 HZ -0.01 -0.00 -0.13 -0.04 7.32 7.14 2pmwA1 HIS 116 H -0.18 0.28 0.21 -0.55 8.41 8.17 2pmwA1 HIS 116 HA 0.05 0.08 0.21 -0.75 4.63 4.22 2pmwA1 HIS 116 HB2 -0.02 0.00 0.00 -0.04 3.26 3.20 2pmwA1 HIS 116 HB3 -0.04 0.02 0.17 -0.04 3.20 3.30 2pmwA1 HIS 116 HD2 -0.02 -0.00 -0.00 -0.04 6.97 6.91 2pmwA1 HIS 116 HE1 -0.11 0.01 0.03 -0.04 7.75 7.63 2pmwA1 GLY 117 H 0.08 0.18 -0.12 -0.55 8.43 8.02 2pmwA1 GLY 117 HA2 0.05 0.04 0.26 -0.51 4.01 3.85 2pmwA1 GLY 117 HA3 0.03 0.22 0.88 -0.51 4.01 4.63 2pmwA1 LEU 118 H 0.04 -0.01 -0.04 -0.55 8.37 7.81 2pmwA1 LEU 118 HA 0.00 0.24 0.92 -0.75 4.35 4.76 2pmwA1 LEU 118 HB2 -0.01 -0.03 0.04 -0.04 1.64 1.60 2pmwA1 LEU 118 HB3 -0.02 0.03 -0.02 -0.04 1.64 1.59 2pmwA1 LEU 118 HG 0.01 -0.05 -0.22 -0.04 1.64 1.34 2pmwA1 LEU 118 HD13 -0.01 0.00 -0.05 -0.04 0.93 0.84 2pmwA1 LEU 118 HD23 -0.00 0.04 0.01 -0.04 0.89 0.90 2pmwA1 LEU 119 H 0.02 -0.05 -0.03 -0.55 8.37 7.76 2pmwA1 LEU 119 HA -0.03 0.28 0.82 -0.75 4.35 4.66 2pmwA1 LEU 119 HB2 -0.10 -0.01 -0.35 -0.04 1.64 1.14 2pmwA1 LEU 119 HB3 -0.23 -0.08 -0.02 -0.04 1.64 1.27 2pmwA1 LEU 119 HG -0.11 0.13 -0.03 -0.04 1.64 1.59 2pmwA1 LEU 119 HD13 -0.09 -0.01 -0.09 -0.04 0.93 0.70 2pmwA1 LEU 119 HD23 -0.33 -0.00 -0.25 -0.04 0.89 0.26 2pmwA1 PRO 120 HA 0.10 0.15 0.56 -0.51 4.44 4.74 2pmwA1 PRO 120 HB2 0.02 -0.07 -0.07 -0.04 2.28 2.12 2pmwA1 PRO 120 HB3 0.02 0.12 0.03 -0.04 2.02 2.14 2pmwA1 PRO 120 HG2 -0.01 0.11 -0.12 -0.04 2.03 1.96 2pmwA1 PRO 120 HG3 0.00 0.25 -0.05 -0.04 2.03 2.20 2pmwA1 PRO 120 HD2 -0.03 0.10 0.19 -0.04 3.68 3.90 2pmwA1 PRO 120 HD3 -0.00 0.16 0.10 -0.04 3.65 3.87 2pmwA1 GLY 121 H 0.19 0.29 0.33 -0.55 8.43 8.70 2pmwA1 GLY 121 HA2 0.09 -0.02 0.37 -0.51 4.01 3.94 2pmwA1 GLY 121 HA3 0.00 0.34 0.97 -0.51 4.01 4.82 2pmwA1 PHE 122 H -0.29 0.56 0.42 -0.55 8.34 8.48 2pmwA1 PHE 122 HA 0.13 0.05 0.78 -0.75 4.62 4.82 2pmwA1 PHE 122 HB2 0.02 0.06 0.17 -0.04 3.15 3.36 2pmwA1 PHE 122 HB3 0.03 0.02 0.05 -0.04 3.06 3.12 2pmwA1 PHE 122 HD2 0.07 -0.01 -0.31 -0.04 7.28 6.98 2pmwA1 PHE 122 HE2 0.05 0.01 -0.13 -0.04 7.38 7.27 2pmwA1 PHE 122 HZ 0.03 0.07 -0.17 -0.04 7.32 7.22 2pmwA1 LEU 123 H 0.19 0.72 0.40 -0.55 8.37 9.13 2pmwA1 LEU 123 HA 0.21 0.29 1.10 -0.75 4.35 5.19 2pmwA1 LEU 123 HB2 0.16 0.01 0.01 -0.04 1.64 1.78 2pmwA1 LEU 123 HB3 0.09 -0.09 0.18 -0.04 1.64 1.77 2pmwA1 LEU 123 HG 0.09 -0.03 -0.21 -0.04 1.64 1.46 2pmwA1 LEU 123 HD13 0.13 0.07 -0.11 -0.04 0.93 0.97 2pmwA1 LEU 123 HD23 0.03 0.00 -0.09 -0.04 0.89 0.79 2pmwA1 VAL 124 H 0.20 0.66 0.38 -0.55 8.24 8.93 2pmwA1 VAL 124 HA 0.17 0.20 1.28 -0.75 4.13 5.03 2pmwA1 VAL 124 HB 0.42 -0.03 -0.14 -0.04 2.12 2.33 2pmwA1 VAL 124 HG13 0.24 0.02 -0.01 -0.04 0.97 1.18 2pmwA1 VAL 124 HG23 0.15 -0.00 -0.30 -0.04 0.95 0.75 2pmwA1 LYS 125 H 0.10 0.77 0.42 -0.55 8.42 9.15 2pmwA1 LYS 125 HA 0.09 0.25 1.09 -0.75 4.32 4.99 2pmwA1 LYS 125 HB2 0.05 -0.04 0.15 -0.04 1.87 2.00 2pmwA1 LYS 125 HB3 0.06 -0.10 0.27 -0.04 1.79 1.98 2pmwA1 LYS 125 HG2 0.06 0.04 -0.08 -0.04 1.46 1.43 2pmwA1 LYS 125 HG3 0.03 0.05 0.05 -0.04 1.46 1.55 2pmwA1 LYS 125 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 2pmwA1 LYS 125 HD3 0.04 -0.04 -0.04 -0.04 1.68 1.60 2pmwA1 LYS 125 HE2 0.03 0.01 -0.05 -0.04 2.99 2.95 2pmwA1 LYS 125 HE3 0.02 0.01 -0.04 -0.04 2.99 2.95 2pmwA1 MET 126 H 0.17 0.53 0.23 -0.55 8.47 8.86 2pmwA1 MET 126 HA 0.10 0.16 0.59 -0.75 4.52 4.61 2pmwA1 MET 126 HB2 0.04 -0.00 0.10 -0.04 2.15 2.24 2pmwA1 MET 126 HB3 0.09 0.00 -0.26 -0.04 2.03 1.82 2pmwA1 MET 126 HG2 0.25 -0.02 -0.26 -0.04 2.63 2.56 2pmwA1 MET 126 HG3 0.05 0.14 -0.44 -0.04 2.56 2.27 2pmwA1 MET 126 HE3 -0.20 -0.02 -0.24 -0.04 2.10 1.61 2pmwA1 SER 127 H 0.08 0.21 0.15 -0.55 8.46 8.36 2pmwA1 SER 127 HA 0.11 0.10 0.68 -0.75 4.49 4.63 2pmwA1 SER 127 HB2 0.15 0.11 0.14 -0.04 3.95 4.32 2pmwA1 SER 127 HB3 0.05 0.08 0.15 -0.04 3.93 4.17 2pmwA1 GLY 128 H 0.11 0.20 0.18 -0.55 8.43 8.37 2pmwA1 GLY 128 HA2 -0.26 0.12 0.40 -0.51 4.01 3.76 2pmwA1 GLY 128 HA3 0.01 0.08 0.32 -0.51 4.01 3.91 2pmwA1 ASP 129 H -0.06 0.06 -0.36 -0.55 8.40 7.49 2pmwA1 ASP 129 HA -0.09 0.08 0.35 -0.75 4.63 4.21 2pmwA1 ASP 129 HB2 -0.26 0.02 -0.04 -0.04 2.71 2.39 2pmwA1 ASP 129 HB3 -0.08 0.07 0.02 -0.04 2.70 2.66 2pmwA1 LEU 130 H -0.26 0.35 -0.70 -0.55 8.37 7.21 2pmwA1 LEU 130 HA -0.26 0.12 0.31 -0.75 4.35 3.77 2pmwA1 LEU 130 HB2 -0.23 0.17 -0.03 -0.04 1.64 1.51 2pmwA1 LEU 130 HB3 -0.19 -0.03 0.04 -0.04 1.64 1.42 2pmwA1 LEU 130 HG -0.78 -0.10 -0.11 -0.04 1.64 0.61 2pmwA1 LEU 130 HD13 -0.15 0.01 -0.04 -0.04 0.93 0.71 2pmwA1 LEU 130 HD23 -0.39 0.02 -0.06 -0.04 0.89 0.42 2pmwA1 LEU 131 H -0.28 0.49 -0.42 -0.55 8.37 7.62 2pmwA1 LEU 131 HA -0.31 0.05 0.19 -0.75 4.35 3.53 2pmwA1 LEU 131 HB2 -0.42 0.11 0.08 -0.04 1.64 1.37 2pmwA1 LEU 131 HB3 -0.52 0.01 -0.09 -0.04 1.64 1.00 2pmwA1 LEU 131 HG -0.74 -0.04 -0.02 -0.04 1.64 0.80 2pmwA1 LEU 131 HD13 -1.10 0.01 -0.01 -0.04 0.93 -0.21 2pmwA1 LEU 131 HD23 -0.76 -0.00 -0.11 -0.04 0.89 -0.02 2pmwA1 GLU 132 H -0.17 0.19 -0.11 -0.55 8.60 7.97 2pmwA1 GLU 132 HA -0.09 0.10 0.38 -0.75 4.29 3.93 2pmwA1 GLU 132 HB2 -0.08 -0.01 0.07 -0.04 2.09 2.03 2pmwA1 GLU 132 HB3 -0.06 0.05 -0.08 -0.04 1.99 1.87 2pmwA1 GLU 132 HG2 -0.06 0.04 0.01 -0.04 2.34 2.29 2pmwA1 GLU 132 HG3 -0.09 -0.04 0.03 -0.04 2.34 2.19 2pmwA1 LEU 133 H -0.10 0.10 -0.30 -0.55 8.37 7.51 2pmwA1 LEU 133 HA -0.04 0.06 0.33 -0.75 4.35 3.94 2pmwA1 LEU 133 HB2 -0.06 -0.02 0.03 -0.04 1.64 1.55 2pmwA1 LEU 133 HB3 -0.09 0.14 0.06 -0.04 1.64 1.71 2pmwA1 LEU 133 HG -0.03 -0.00 -0.30 -0.04 1.64 1.27 2pmwA1 LEU 133 HD13 -0.02 -0.00 -0.04 -0.04 0.93 0.83 2pmwA1 LEU 133 HD23 -0.04 -0.01 -0.15 -0.04 0.89 0.66 2pmwA1 ALA 134 H -0.10 0.55 -0.13 -0.55 8.40 8.17 2pmwA1 ALA 134 HA -0.00 0.00 0.32 -0.75 4.34 3.91 2pmwA1 ALA 134 HB3 -0.07 -0.00 -0.01 -0.04 1.41 1.29 2pmwA1 LEU 135 H -0.07 0.50 -0.38 -0.55 8.37 7.88 2pmwA1 LEU 135 HA -0.01 -0.01 0.33 -0.75 4.35 3.91 2pmwA1 LEU 135 HB2 -0.04 0.15 0.08 -0.04 1.64 1.79 2pmwA1 LEU 135 HB3 -0.00 -0.00 -0.01 -0.04 1.64 1.59 2pmwA1 LEU 135 HG -0.09 0.12 -0.07 -0.04 1.64 1.57 2pmwA1 LEU 135 HD13 -0.03 -0.02 -0.15 -0.04 0.93 0.68 2pmwA1 LEU 135 HD23 0.05 -0.02 -0.31 -0.04 0.89 0.57 2pmwA1 LYS 136 H -0.02 0.39 -0.46 -0.55 8.42 7.77 2pmwA1 LYS 136 HA -0.01 0.13 0.82 -0.75 4.32 4.51 2pmwA1 LYS 136 HB2 -0.02 0.12 0.08 -0.04 1.87 2.01 2pmwA1 LYS 136 HB3 -0.01 -0.09 0.09 -0.04 1.79 1.73 2pmwA1 LYS 136 HG2 -0.01 -0.02 -0.03 -0.04 1.46 1.36 2pmwA1 LYS 136 HG3 -0.02 0.10 -0.11 -0.04 1.46 1.38 2pmwA1 LYS 136 HD2 -0.02 -0.02 -0.09 -0.04 1.69 1.52 2pmwA1 LYS 136 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 2pmwA1 LYS 136 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 2pmwA1 LYS 136 HE3 -0.02 0.01 -0.06 -0.04 2.99 2.89 2pmwA1 LEU 137 H 0.00 0.26 -0.29 -0.55 8.37 7.80 2pmwA1 LEU 137 HA 0.00 0.01 0.47 -0.75 4.35 4.08 2pmwA1 LEU 137 HB2 0.05 0.13 0.05 -0.04 1.64 1.83 2pmwA1 LEU 137 HB3 0.07 -0.00 0.01 -0.04 1.64 1.68 2pmwA1 LEU 137 HG 0.03 0.04 0.06 -0.04 1.64 1.73 2pmwA1 LEU 137 HD13 0.14 -0.02 -0.01 -0.04 0.93 1.00 2pmwA1 LEU 137 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 2pmwA1 PRO 138 HA -0.17 0.07 0.52 -0.51 4.44 4.35 2pmwA1 PRO 138 HB2 -0.69 -0.03 -0.02 -0.04 2.28 1.51 2pmwA1 PRO 138 HB3 -0.22 0.04 0.12 -0.04 2.02 1.92 2pmwA1 PRO 138 HG2 0.01 -0.02 0.08 -0.04 2.03 2.06 2pmwA1 PRO 138 HG3 -0.04 0.03 0.07 -0.04 2.03 2.04 2pmwA1 PRO 138 HD2 0.01 0.06 0.22 -0.04 3.68 3.94 2pmwA1 PRO 138 HD3 -0.03 0.18 0.20 -0.04 3.65 3.96 2pmwA1 HIS 139 H -0.15 0.18 0.15 -0.55 8.41 8.05 2pmwA1 HIS 139 HA 0.03 -0.01 0.32 -0.75 4.63 4.21 2pmwA1 HIS 139 HB2 0.05 0.29 0.06 -0.04 3.26 3.62 2pmwA1 HIS 139 HB3 0.04 -0.13 0.10 -0.04 3.20 3.17 2pmwA1 HIS 139 HD2 0.05 0.10 -0.20 -0.04 6.97 6.88 2pmwA1 HIS 139 HE1 0.02 0.01 -0.03 -0.04 7.75 7.71 2pmwA1 VAL 140 H 0.04 0.32 -0.52 -0.55 8.24 7.53 2pmwA1 VAL 140 HA 0.01 -0.00 0.35 -0.75 4.13 3.73 2pmwA1 VAL 140 HB 0.02 0.14 -0.02 -0.04 2.12 2.22 2pmwA1 VAL 140 HG13 -0.01 -0.02 -0.28 -0.04 0.97 0.62 2pmwA1 VAL 140 HG23 0.04 0.06 -0.21 -0.04 0.95 0.79 2pmwA1 ASP 141 H -0.07 0.68 0.48 -0.55 8.40 8.95 2pmwA1 ASP 141 HA 0.08 0.12 0.78 -0.75 4.63 4.85 2pmwA1 ASP 141 HB2 -0.00 -0.09 -0.31 -0.04 2.71 2.26 2pmwA1 ASP 141 HB3 -0.16 0.04 -0.02 -0.04 2.70 2.53 2pmwA1 TYR 142 H -0.28 0.48 0.36 -0.55 8.29 8.30 2pmwA1 TYR 142 HA 0.08 0.11 0.49 -0.75 4.56 4.48 2pmwA1 TYR 142 HB2 0.24 0.12 0.15 -0.04 3.06 3.52 2pmwA1 TYR 142 HB3 0.12 0.09 0.04 -0.04 2.98 3.18 2pmwA1 TYR 142 HD2 0.05 0.02 -0.36 -0.04 7.15 6.82 2pmwA1 TYR 142 HE2 -0.05 -0.01 -0.11 -0.04 6.85 6.64 2pmwA1 ILE 143 H 0.35 0.65 0.39 -0.55 8.25 9.09 2pmwA1 ILE 143 HA 0.09 0.27 1.14 -0.75 4.18 4.92 2pmwA1 ILE 143 HB 0.23 -0.03 0.07 -0.04 1.89 2.11 2pmwA1 ILE 143 HG12 -0.03 -0.02 -0.11 -0.04 1.49 1.29 2pmwA1 ILE 143 HG13 0.04 -0.03 -0.41 -0.04 1.21 0.77 2pmwA1 ILE 143 HG23 0.15 -0.02 -0.23 -0.04 0.93 0.79 2pmwA1 ILE 143 HD13 -0.05 0.03 -0.26 -0.04 0.88 0.55 2pmwA1 GLU 144 H 0.21 0.66 0.37 -0.55 8.60 9.29 2pmwA1 GLU 144 HA 0.21 0.31 1.18 -0.75 4.29 5.23 2pmwA1 GLU 144 HB2 0.23 -0.02 -0.09 -0.04 2.09 2.17 2pmwA1 GLU 144 HB3 0.15 -0.05 0.09 -0.04 1.99 2.14 2pmwA1 GLU 144 HG2 0.08 0.15 -0.30 -0.04 2.34 2.24 2pmwA1 GLU 144 HG3 0.06 0.03 -0.09 -0.04 2.34 2.31 2pmwA1 GLU 145 H 0.19 0.56 0.40 -0.55 8.60 9.21 2pmwA1 GLU 145 HA 0.08 0.08 0.77 -0.75 4.29 4.47 2pmwA1 GLU 145 HB2 0.59 -0.06 0.15 -0.04 2.09 2.73 2pmwA1 GLU 145 HB3 0.13 -0.10 0.28 -0.04 1.99 2.26 2pmwA1 GLU 145 HG2 -0.04 0.33 -0.15 -0.04 2.34 2.44 2pmwA1 GLU 145 HG3 -0.24 -0.08 0.08 -0.04 2.34 2.06 2pmwA1 ASP 146 H -0.12 0.55 0.36 -0.55 8.40 8.65 2pmwA1 ASP 146 HA 0.01 0.01 0.36 -0.75 4.63 4.25 2pmwA1 ASP 146 HB2 -0.04 -0.02 0.03 -0.04 2.71 2.63 2pmwA1 ASP 146 HB3 -0.05 0.07 0.05 -0.04 2.70 2.73 2pmwA1 SER 147 H -0.01 0.26 0.24 -0.55 8.46 8.40 2pmwA1 SER 147 HA 0.03 0.11 0.65 -0.75 4.49 4.52 2pmwA1 SER 147 HB2 0.14 0.10 0.11 -0.04 3.95 4.25 2pmwA1 SER 147 HB3 0.07 -0.04 -0.06 -0.04 3.93 3.86 2pmwA1 SER 148 H 0.03 0.59 0.28 -0.55 8.46 8.82 2pmwA1 SER 148 HA -0.27 0.05 0.50 -0.75 4.49 4.01 2pmwA1 SER 148 HB2 -0.26 -0.04 0.11 -0.04 3.95 3.71 2pmwA1 SER 148 HB3 -0.90 0.02 0.03 -0.04 3.93 3.05 2pmwA1 VAL 149 H -0.50 0.22 0.24 -0.55 8.24 7.65 2pmwA1 VAL 149 HA -0.38 0.16 0.67 -0.75 4.13 3.82 2pmwA1 VAL 149 HB -0.17 -0.01 0.04 -0.04 2.12 1.94 2pmwA1 VAL 149 HG13 -0.12 0.02 -0.12 -0.04 0.97 0.70 2pmwA1 VAL 149 HG23 -0.20 -0.01 -0.05 -0.04 0.95 0.65 2pmwA1 PHE 150 H -0.11 0.23 0.11 -0.55 8.34 8.02 2pmwA1 PHE 150 HA -0.16 0.15 0.97 -0.75 4.62 4.83 2pmwA1 PHE 150 HB2 -0.25 -0.01 -0.03 -0.04 3.15 2.82 2pmwA1 PHE 150 HB3 -0.15 0.08 -0.01 -0.04 3.06 2.94 2pmwA1 PHE 150 HD2 -0.52 -0.01 -0.10 -0.04 7.28 6.61 2pmwA1 PHE 150 HE2 -1.12 0.02 -0.11 -0.04 7.38 6.13 2pmwA1 PHE 150 HZ -0.40 0.05 -0.08 -0.04 7.32 6.84 2pmwA1 ALA 151 H 0.03 0.11 0.13 -0.55 8.40 8.12 2pmwA1 ALA 151 HA -0.01 -0.01 0.45 -0.75 4.34 4.01 2pmwA1 ALA 151 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2pmwA1 GLN 152 H 0.00 0.04 0.10 -0.55 8.47 8.07 2pmwA1 GLN 152 HA 0.01 0.27 0.75 -0.75 4.36 4.63 2pmwA1 GLN 152 HB2 0.00 -0.02 0.10 -0.04 2.15 2.20 2pmwA1 GLN 152 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 2pmwA1 GLN 152 HG2 0.01 0.12 -0.08 -0.04 2.40 2.41 2pmwA1 GLN 152 HG3 0.01 -0.03 -0.00 -0.04 2.39 2.33 2pmwA1 GLN 152 HE21 -0.00 -0.08 -0.13 -0.04 6.97 6.72 2pmwA1 GLN 152 HE22 0.04 0.44 -0.36 -0.04 7.69 7.76