============================================================================= 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 -55.197 23.052 -27.459 -99.200 -91.000 HIS 5 0.900 -56.928 15.942 -27.743 -99.200 -91.000 TRP 12 1.040 -44.460 18.150 -15.655 -99.200 -91.000 TRP6 12 1.020 -44.951 15.857 -15.398 -99.200 -91.000 TYR 18 0.840 -49.892 25.487 -29.995 -99.200 -91.000 HIS 27 0.900 -51.444 10.067 -50.262 -99.200 -91.000 TYR 47 0.840 -51.566 36.504 -34.440 -99.200 -91.000 HIS 53 0.900 -39.802 16.817 -38.592 -99.200 -91.000 PHE 55 1.000 -43.949 15.240 -36.686 -99.200 -91.000 HIS 56 0.900 -41.699 12.345 -44.761 -99.200 -91.000 PHE 62 1.000 -48.957 21.768 -39.942 -99.200 -91.000 HIS 79 0.900 -56.778 17.373 -46.309 -99.200 -91.000 TYR 82 0.840 -54.712 14.185 -32.468 -99.200 -91.000 PHE 90 1.000 -40.059 16.848 -16.825 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h42A1 THR 61 HA 0.03 -0.04 0.19 -0.75 4.39 3.81 3h42A1 THR 61 HB 0.02 -0.06 0.05 -0.04 4.32 4.28 3h42A1 THR 61 HG23 0.02 -0.00 -0.14 -0.04 1.22 1.05 3h42A1 ALA 62 H 0.04 0.09 0.11 -0.55 8.40 8.09 3h42A1 ALA 62 HA 0.10 0.35 0.50 -0.75 4.34 4.54 3h42A1 ALA 62 HB3 0.06 0.02 -0.02 -0.04 1.41 1.43 3h42A1 THR 63 H 0.18 0.26 0.38 -0.55 8.28 8.55 3h42A1 THR 63 HA 0.04 0.17 0.92 -0.75 4.39 4.76 3h42A1 THR 63 HB -0.18 -0.00 0.07 -0.04 4.32 4.17 3h42A1 THR 63 HG23 0.03 0.06 -0.04 -0.04 1.22 1.23 3h42A1 PHE 64 H 0.04 0.17 0.20 -0.55 8.34 8.19 3h42A1 PHE 64 HA 0.05 0.26 1.09 -0.75 4.62 5.28 3h42A1 PHE 64 HB2 -0.03 0.01 0.01 -0.04 3.15 3.10 3h42A1 PHE 64 HB3 -0.06 -0.02 0.11 -0.04 3.06 3.04 3h42A1 PHE 64 HD2 0.01 0.01 -0.07 -0.04 7.28 7.19 3h42A1 PHE 64 HE2 0.14 -0.04 -0.11 -0.04 7.38 7.33 3h42A1 PHE 64 HZ 0.20 -0.06 -0.03 -0.04 7.32 7.38 3h42A1 HIS 65 H -0.43 0.63 0.44 -0.55 8.41 8.50 3h42A1 HIS 65 HA -0.33 0.16 0.94 -0.75 4.63 4.66 3h42A1 HIS 65 HB2 -0.12 -0.03 0.04 -0.04 3.26 3.11 3h42A1 HIS 65 HB3 -0.16 0.00 0.02 -0.04 3.20 3.02 3h42A1 HIS 65 HD2 0.07 0.07 -0.28 -0.04 6.97 6.79 3h42A1 HIS 65 HE1 -0.14 -0.00 -0.06 -0.04 7.75 7.50 3h42A1 ARG 66 H -0.16 0.33 0.20 -0.55 8.46 8.28 3h42A1 ARG 66 HA -0.10 0.14 0.70 -0.75 4.34 4.32 3h42A1 ARG 66 HB2 0.03 0.02 0.09 -0.04 1.90 2.00 3h42A1 ARG 66 HB3 -0.17 0.01 -0.09 -0.04 1.80 1.51 3h42A1 ARG 66 HG2 -0.08 -0.03 -0.13 -0.04 1.67 1.38 3h42A1 ARG 66 HG3 -0.04 0.02 -0.20 -0.04 1.67 1.41 3h42A1 ARG 66 HD2 0.08 0.05 -0.07 -0.04 3.22 3.24 3h42A1 ARG 66 HD3 0.17 -0.04 -0.07 -0.04 3.22 3.25 3h42A1 CYS 67 H 0.03 0.19 0.08 -0.55 8.50 8.25 3h42A1 CYS 67 HA 0.05 0.02 0.44 -0.75 4.58 4.34 3h42A1 CYS 67 HB2 0.11 0.08 0.03 -0.04 2.97 3.15 3h42A1 CYS 67 HB3 0.11 0.03 -0.02 -0.04 2.97 3.05 3h42A1 ALA 68 H 0.01 0.13 0.19 -0.55 8.40 8.18 3h42A1 ALA 68 HA -0.02 0.13 0.47 -0.75 4.34 4.17 3h42A1 ALA 68 HB3 -0.03 0.01 0.11 -0.04 1.41 1.45 3h42A1 LYS 69 H -0.05 0.03 -0.24 -0.55 8.42 7.62 3h42A1 LYS 69 HA -0.24 0.12 0.62 -0.75 4.32 4.06 3h42A1 LYS 69 HB2 -0.49 -0.03 0.14 -0.04 1.87 1.44 3h42A1 LYS 69 HB3 -0.96 0.04 0.03 -0.04 1.79 0.86 3h42A1 LYS 69 HG2 -0.22 -0.09 -0.03 -0.04 1.46 1.07 3h42A1 LYS 69 HG3 -0.33 0.03 0.03 -0.04 1.46 1.15 3h42A1 LYS 69 HD2 -1.07 0.02 -0.01 -0.04 1.69 0.60 3h42A1 LYS 69 HD3 -0.57 0.02 -0.01 -0.04 1.68 1.08 3h42A1 LYS 69 HE2 -0.16 -0.03 -0.04 -0.04 2.99 2.71 3h42A1 LYS 69 HE3 -0.14 0.01 -0.01 -0.04 2.99 2.81 3h42A1 ASP 70 H -0.12 0.20 0.18 -0.55 8.40 8.11 3h42A1 ASP 70 HA 0.01 0.09 0.06 -0.75 4.63 4.03 3h42A1 ASP 70 HB2 -0.04 0.03 0.17 -0.04 2.71 2.83 3h42A1 ASP 70 HB3 -0.02 0.02 0.04 -0.04 2.70 2.70 3h42A1 PRO 71 HA 0.10 0.15 0.59 -0.51 4.44 4.77 3h42A1 PRO 71 HB2 0.16 0.04 0.02 -0.04 2.28 2.46 3h42A1 PRO 71 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 3h42A1 PRO 71 HG2 -0.27 0.03 -0.06 -0.04 2.03 1.69 3h42A1 PRO 71 HG3 -0.09 0.04 0.02 -0.04 2.03 1.96 3h42A1 PRO 71 HD2 -0.22 -0.06 -0.18 -0.04 3.68 3.18 3h42A1 PRO 71 HD3 -0.08 0.11 0.09 -0.04 3.65 3.73 3h42A1 TRP 72 H 0.16 0.49 -0.32 -0.55 7.97 7.75 3h42A1 TRP 72 HA 0.15 0.15 0.75 -0.75 4.62 4.92 3h42A1 TRP 72 HB2 0.08 0.09 0.08 -0.04 3.23 3.45 3h42A1 TRP 72 HB3 0.15 -0.06 0.16 -0.04 3.23 3.44 3h42A1 TRP 72 HD1 0.14 0.09 -0.48 -0.04 7.22 6.93 3h42A1 TRP 72 HE1 -0.19 0.00 -0.09 -0.04 10.20 9.89 3h42A1 TRP 72 HE3 0.11 -0.01 0.02 -0.04 7.59 7.67 3h42A1 TRP 72 HZ2 -0.21 0.00 -0.04 -0.04 7.44 7.16 3h42A1 TRP 72 HZ3 0.06 -0.01 0.00 -0.04 7.13 7.13 3h42A1 TRP 72 HH2 -0.03 0.00 -0.02 -0.04 7.19 7.11 3h42A1 ARG 73 H 0.17 0.32 -0.23 -0.55 8.46 8.18 3h42A1 ARG 73 HA 0.11 -0.00 0.59 -0.75 4.34 4.29 3h42A1 ARG 73 HB2 0.09 0.18 0.17 -0.04 1.90 2.30 3h42A1 ARG 73 HB3 0.09 -0.07 0.05 -0.04 1.80 1.83 3h42A1 ARG 73 HG2 0.08 -0.14 0.03 -0.04 1.67 1.60 3h42A1 ARG 73 HG3 0.08 0.03 -0.08 -0.04 1.67 1.66 3h42A1 ARG 73 HD2 0.06 0.11 -0.05 -0.04 3.22 3.30 3h42A1 ARG 73 HD3 0.06 -0.03 0.03 -0.04 3.22 3.23 3h42A1 LEU 74 H 0.04 0.54 0.17 -0.55 8.37 8.57 3h42A1 LEU 74 HA 0.03 0.21 0.79 -0.75 4.35 4.62 3h42A1 LEU 74 HB2 -0.03 -0.07 -0.25 -0.04 1.64 1.26 3h42A1 LEU 74 HB3 -0.03 -0.02 0.03 -0.04 1.64 1.57 3h42A1 LEU 74 HG 0.02 0.06 -0.42 -0.04 1.64 1.26 3h42A1 LEU 74 HD13 -0.06 -0.03 -0.24 -0.04 0.93 0.56 3h42A1 LEU 74 HD23 0.00 0.03 -0.04 -0.04 0.89 0.84 3h42A1 PRO 75 HA -0.06 0.01 0.47 -0.51 4.44 4.35 3h42A1 PRO 75 HB2 0.09 -0.02 0.03 -0.04 2.28 2.34 3h42A1 PRO 75 HB3 0.11 0.01 0.11 -0.04 2.02 2.21 3h42A1 PRO 75 HG2 0.05 0.03 0.03 -0.04 2.03 2.10 3h42A1 PRO 75 HG3 0.07 0.05 0.02 -0.04 2.03 2.13 3h42A1 PRO 75 HD2 0.04 0.20 -0.00 -0.04 3.68 3.88 3h42A1 PRO 75 HD3 0.06 0.08 -0.24 -0.04 3.65 3.51 3h42A1 GLY 76 H -0.12 0.09 0.19 -0.55 8.43 8.04 3h42A1 GLY 76 HA2 0.14 0.12 0.46 -0.51 4.01 4.22 3h42A1 GLY 76 HA3 0.01 0.19 0.84 -0.51 4.01 4.53 3h42A1 THR 77 H -0.42 0.33 -0.01 -0.55 8.28 7.63 3h42A1 THR 77 HA -0.08 0.28 0.99 -0.75 4.39 4.83 3h42A1 THR 77 HB -0.12 0.04 0.09 -0.04 4.32 4.29 3h42A1 THR 77 HG23 -0.00 -0.01 -0.13 -0.04 1.22 1.04 3h42A1 TYR 78 H 0.10 0.57 0.36 -0.55 8.29 8.77 3h42A1 TYR 78 HA 0.09 0.25 1.10 -0.75 4.56 5.24 3h42A1 TYR 78 HB2 0.08 -0.02 -0.02 -0.04 3.06 3.05 3h42A1 TYR 78 HB3 0.10 0.04 -0.15 -0.04 2.98 2.93 3h42A1 TYR 78 HD2 0.18 0.08 -0.24 -0.04 7.15 7.13 3h42A1 TYR 78 HE2 0.16 0.15 -0.12 -0.04 6.85 7.00 3h42A1 VAL 79 H 0.12 0.75 0.35 -0.55 8.24 8.91 3h42A1 VAL 79 HA 0.07 0.21 1.06 -0.75 4.13 4.72 3h42A1 VAL 79 HB -0.01 -0.03 0.18 -0.04 2.12 2.22 3h42A1 VAL 79 HG13 -0.15 -0.01 -0.23 -0.04 0.97 0.55 3h42A1 VAL 79 HG23 0.05 -0.00 -0.06 -0.04 0.95 0.89 3h42A1 VAL 80 H -0.28 0.68 0.30 -0.55 8.24 8.39 3h42A1 VAL 80 HA -0.21 0.15 0.95 -0.75 4.13 4.27 3h42A1 VAL 80 HB -1.54 -0.10 0.19 -0.04 2.12 0.63 3h42A1 VAL 80 HG13 -0.25 0.02 -0.20 -0.04 0.97 0.49 3h42A1 VAL 80 HG23 -0.20 0.01 -0.12 -0.04 0.95 0.59 3h42A1 VAL 81 H -0.38 0.72 0.38 -0.55 8.24 8.41 3h42A1 VAL 81 HA -0.26 0.15 0.91 -0.75 4.13 4.18 3h42A1 VAL 81 HB -1.25 -0.02 0.18 -0.04 2.12 0.99 3h42A1 VAL 81 HG13 -0.28 0.03 -0.05 -0.04 0.97 0.62 3h42A1 VAL 81 HG23 -0.43 -0.01 -0.14 -0.04 0.95 0.34 3h42A1 LEU 82 H -0.10 0.65 0.35 -0.55 8.37 8.72 3h42A1 LEU 82 HA -0.02 0.08 0.80 -0.75 4.35 4.45 3h42A1 LEU 82 HB2 0.01 -0.03 -0.09 -0.04 1.64 1.48 3h42A1 LEU 82 HB3 0.05 0.02 0.04 -0.04 1.64 1.71 3h42A1 LEU 82 HG 0.03 -0.02 -0.12 -0.04 1.64 1.48 3h42A1 LEU 82 HD13 0.18 -0.02 -0.13 -0.04 0.93 0.92 3h42A1 LEU 82 HD23 0.08 0.00 -0.36 -0.04 0.89 0.57 3h42A1 LYS 83 H 0.04 0.79 0.31 -0.55 8.42 9.00 3h42A1 LYS 83 HA 0.01 -0.01 0.44 -0.75 4.32 4.01 3h42A1 LYS 83 HB2 0.03 -0.06 0.11 -0.04 1.87 1.90 3h42A1 LYS 83 HB3 0.02 0.04 0.05 -0.04 1.79 1.85 3h42A1 LYS 83 HG2 0.04 -0.01 0.00 -0.04 1.46 1.46 3h42A1 LYS 83 HG3 0.05 0.08 -0.17 -0.04 1.46 1.38 3h42A1 LYS 83 HD2 0.10 -0.11 -0.04 -0.04 1.69 1.61 3h42A1 LYS 83 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.65 3h42A1 LYS 83 HE2 0.05 0.01 -0.05 -0.04 2.99 2.96 3h42A1 LYS 83 HE3 0.06 0.21 -0.23 -0.04 2.99 2.99 3h42A1 GLU 84 H -0.00 0.08 0.20 -0.55 8.60 8.33 3h42A1 GLU 84 HA -0.03 0.10 0.48 -0.75 4.29 4.08 3h42A1 GLU 84 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.11 3h42A1 GLU 84 HB3 -0.01 0.05 0.16 -0.04 1.99 2.15 3h42A1 GLU 84 HG2 0.00 -0.01 0.13 -0.04 2.34 2.41 3h42A1 GLU 84 HG3 -0.01 0.01 -0.08 -0.04 2.34 2.22 3h42A1 GLU 85 H -0.06 0.15 0.15 -0.55 8.60 8.29 3h42A1 GLU 85 HA -0.14 -0.01 0.30 -0.75 4.29 3.69 3h42A1 GLU 85 HB2 -0.08 0.37 0.45 -0.04 2.09 2.78 3h42A1 GLU 85 HB3 -0.12 -0.07 0.15 -0.04 1.99 1.91 3h42A1 GLU 85 HG2 -0.04 -0.03 -0.03 -0.04 2.34 2.19 3h42A1 GLU 85 HG3 -0.04 -0.04 -0.44 -0.04 2.34 1.78 3h42A1 THR 86 H -0.12 0.35 -0.40 -0.55 8.28 7.56 3h42A1 THR 86 HA -0.26 0.00 0.55 -0.75 4.39 3.92 3h42A1 THR 86 HB -0.07 0.01 0.03 -0.04 4.32 4.25 3h42A1 THR 86 HG23 -0.13 -0.00 -0.15 -0.04 1.22 0.90 3h42A1 HIS 87 H -0.12 0.09 0.18 -0.55 8.41 8.02 3h42A1 HIS 87 HA -0.00 0.20 0.58 -0.75 4.63 4.65 3h42A1 HIS 87 HB2 -0.03 -0.06 0.12 -0.04 3.26 3.25 3h42A1 HIS 87 HB3 -0.02 -0.09 0.14 -0.04 3.20 3.19 3h42A1 HIS 87 HD2 -0.03 -0.02 0.07 -0.04 6.97 6.94 3h42A1 HIS 87 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 3h42A1 LEU 88 H 0.10 0.21 0.18 -0.55 8.37 8.31 3h42A1 LEU 88 HA 0.05 0.16 0.39 -0.75 4.35 4.19 3h42A1 LEU 88 HB2 -0.06 0.06 0.15 -0.04 1.64 1.75 3h42A1 LEU 88 HB3 -0.05 -0.04 0.16 -0.04 1.64 1.67 3h42A1 LEU 88 HG -0.12 -0.02 -0.26 -0.04 1.64 1.20 3h42A1 LEU 88 HD13 -0.14 0.00 -0.01 -0.04 0.93 0.74 3h42A1 LEU 88 HD23 -0.43 0.02 -0.01 -0.04 0.89 0.43 3h42A1 SER 89 H 0.02 0.11 -0.13 -0.55 8.46 7.91 3h42A1 SER 89 HA -0.02 0.10 0.36 -0.75 4.49 4.18 3h42A1 SER 89 HB2 -0.01 0.06 0.04 -0.04 3.95 4.00 3h42A1 SER 89 HB3 -0.02 0.04 0.08 -0.04 3.93 3.99 3h42A1 GLN 90 H 0.05 0.14 -0.41 -0.55 8.47 7.70 3h42A1 GLN 90 HA 0.06 0.09 0.57 -0.75 4.36 4.34 3h42A1 GLN 90 HB2 -0.04 0.14 0.11 -0.04 2.15 2.32 3h42A1 GLN 90 HB3 -0.08 0.05 -0.01 -0.04 2.02 1.94 3h42A1 GLN 90 HG2 0.04 0.06 0.00 -0.04 2.40 2.46 3h42A1 GLN 90 HG3 0.06 -0.11 0.01 -0.04 2.39 2.30 3h42A1 GLN 90 HE21 -0.14 0.06 0.01 -0.04 6.97 6.86 3h42A1 GLN 90 HE22 -0.04 0.02 -0.00 -0.04 7.69 7.63 3h42A1 SER 91 H 0.06 0.46 -0.05 -0.55 8.46 8.38 3h42A1 SER 91 HA 0.18 0.06 0.43 -0.75 4.49 4.40 3h42A1 SER 91 HB2 0.11 0.10 0.13 -0.04 3.95 4.25 3h42A1 SER 91 HB3 0.24 0.00 0.04 -0.04 3.93 4.16 3h42A1 GLU 92 H 0.03 0.66 -0.08 -0.55 8.60 8.66 3h42A1 GLU 92 HA -0.05 0.01 0.38 -0.75 4.29 3.88 3h42A1 GLU 92 HB2 -0.03 0.12 0.11 -0.04 2.09 2.25 3h42A1 GLU 92 HB3 -0.03 0.07 0.08 -0.04 1.99 2.08 3h42A1 GLU 92 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.26 3h42A1 GLU 92 HG3 -0.05 -0.02 -0.01 -0.04 2.34 2.22 3h42A1 ARG 93 H 0.01 0.45 -0.25 -0.55 8.46 8.12 3h42A1 ARG 93 HA -0.03 0.01 0.41 -0.75 4.34 3.97 3h42A1 ARG 93 HB2 0.04 0.09 0.20 -0.04 1.90 2.19 3h42A1 ARG 93 HB3 0.02 -0.03 0.00 -0.04 1.80 1.75 3h42A1 ARG 93 HG2 -0.00 -0.05 0.04 -0.04 1.67 1.61 3h42A1 ARG 93 HG3 0.00 0.14 0.11 -0.04 1.67 1.88 3h42A1 ARG 93 HD2 0.03 -0.00 -0.00 -0.04 3.22 3.20 3h42A1 ARG 93 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 3h42A1 THR 94 H 0.06 0.61 -0.14 -0.55 8.28 8.26 3h42A1 THR 94 HA 0.04 0.02 0.47 -0.75 4.39 4.16 3h42A1 THR 94 HB 0.24 0.03 0.12 -0.04 4.32 4.67 3h42A1 THR 94 HG23 0.24 -0.01 -0.08 -0.04 1.22 1.33 3h42A1 ALA 95 H -0.26 0.60 -0.18 -0.55 8.40 8.02 3h42A1 ALA 95 HA -1.13 0.01 0.44 -0.75 4.34 2.90 3h42A1 ALA 95 HB3 -0.77 0.03 0.07 -0.04 1.41 0.71 3h42A1 ARG 96 H -0.15 0.45 -0.15 -0.55 8.46 8.05 3h42A1 ARG 96 HA -0.10 0.00 0.43 -0.75 4.34 3.92 3h42A1 ARG 96 HB2 -0.06 0.10 0.14 -0.04 1.90 2.04 3h42A1 ARG 96 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.71 3h42A1 ARG 96 HG2 -0.08 -0.05 0.02 -0.04 1.67 1.52 3h42A1 ARG 96 HG3 -0.09 0.18 0.06 -0.04 1.67 1.78 3h42A1 ARG 96 HD2 -0.04 -0.00 -0.02 -0.04 3.22 3.12 3h42A1 ARG 96 HD3 -0.04 -0.02 0.01 -0.04 3.22 3.13 3h42A1 ARG 97 H -0.06 0.55 -0.21 -0.55 8.46 8.18 3h42A1 ARG 97 HA -0.02 0.00 0.51 -0.75 4.34 4.08 3h42A1 ARG 97 HB2 -0.01 0.08 0.14 -0.04 1.90 2.07 3h42A1 ARG 97 HB3 -0.00 0.15 0.20 -0.04 1.80 2.11 3h42A1 ARG 97 HG2 0.00 0.02 -0.09 -0.04 1.67 1.56 3h42A1 ARG 97 HG3 -0.01 -0.07 0.04 -0.04 1.67 1.60 3h42A1 ARG 97 HD2 -0.00 -0.03 0.00 -0.04 3.22 3.15 3h42A1 ARG 97 HD3 0.00 0.01 0.00 -0.04 3.22 3.19 3h42A1 LEU 98 H -0.04 0.62 -0.09 -0.55 8.37 8.31 3h42A1 LEU 98 HA 0.01 0.02 0.35 -0.75 4.35 3.98 3h42A1 LEU 98 HB2 0.11 0.05 0.09 -0.04 1.64 1.85 3h42A1 LEU 98 HB3 -0.02 0.14 0.14 -0.04 1.64 1.85 3h42A1 LEU 98 HG 0.05 -0.03 -0.33 -0.04 1.64 1.28 3h42A1 LEU 98 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.84 3h42A1 LEU 98 HD23 0.23 -0.01 -0.11 -0.04 0.89 0.96 3h42A1 GLN 99 H -0.06 0.49 -0.24 -0.55 8.47 8.12 3h42A1 GLN 99 HA 0.01 -0.01 0.32 -0.75 4.36 3.92 3h42A1 GLN 99 HB2 -0.04 0.12 0.16 -0.04 2.15 2.34 3h42A1 GLN 99 HB3 -0.01 -0.02 -0.03 -0.04 2.02 1.92 3h42A1 GLN 99 HG2 -0.00 -0.07 -0.08 -0.04 2.40 2.21 3h42A1 GLN 99 HG3 -0.07 0.10 -0.04 -0.04 2.39 2.35 3h42A1 GLN 99 HE21 -0.00 -0.00 0.06 -0.04 6.97 6.98 3h42A1 GLN 99 HE22 0.01 0.10 -0.22 -0.04 7.69 7.55 3h42A1 ALA 100 H -0.02 0.51 -0.21 -0.55 8.40 8.13 3h42A1 ALA 100 HA 0.00 0.01 0.40 -0.75 4.34 3.99 3h42A1 ALA 100 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 3h42A1 GLN 101 H 0.00 0.62 -0.08 -0.55 8.47 8.46 3h42A1 GLN 101 HA 0.01 0.02 0.50 -0.75 4.36 4.13 3h42A1 GLN 101 HB2 -0.00 0.11 0.12 -0.04 2.15 2.34 3h42A1 GLN 101 HB3 -0.00 -0.05 -0.03 -0.04 2.02 1.90 3h42A1 GLN 101 HG2 -0.00 -0.05 0.02 -0.04 2.40 2.32 3h42A1 GLN 101 HG3 -0.00 0.11 0.05 -0.04 2.39 2.51 3h42A1 GLN 101 HE21 -0.01 0.03 -0.07 -0.04 6.97 6.88 3h42A1 GLN 101 HE22 -0.00 -0.04 -0.04 -0.04 7.69 7.57 3h42A1 ALA 102 H 0.01 0.60 -0.17 -0.55 8.40 8.29 3h42A1 ALA 102 HA 0.03 -0.01 0.37 -0.75 4.34 3.97 3h42A1 ALA 102 HB3 0.03 0.00 0.01 -0.04 1.41 1.42 3h42A1 ALA 103 H 0.04 0.46 -0.21 -0.55 8.40 8.13 3h42A1 ALA 103 HA 0.06 0.15 0.45 -0.75 4.34 4.24 3h42A1 ALA 103 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 3h42A1 ARG 104 H 0.03 0.45 -0.20 -0.55 8.46 8.19 3h42A1 ARG 104 HA 0.02 0.02 0.47 -0.75 4.34 4.10 3h42A1 ARG 104 HB2 0.02 0.15 0.13 -0.04 1.90 2.17 3h42A1 ARG 104 HB3 0.02 -0.06 0.09 -0.04 1.80 1.80 3h42A1 ARG 104 HG2 0.01 -0.07 0.05 -0.04 1.67 1.62 3h42A1 ARG 104 HG3 0.01 0.33 0.13 -0.04 1.67 2.10 3h42A1 ARG 104 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 3h42A1 ARG 104 HD3 0.01 -0.05 0.00 -0.04 3.22 3.14 3h42A1 ARG 105 H 0.09 0.28 -0.54 -0.55 8.46 7.73 3h42A1 ARG 105 HA 0.07 0.14 0.78 -0.75 4.34 4.57 3h42A1 ARG 105 HB2 0.21 0.06 0.09 -0.04 1.90 2.22 3h42A1 ARG 105 HB3 0.22 -0.07 0.14 -0.04 1.80 2.05 3h42A1 ARG 105 HG2 0.05 -0.02 -0.03 -0.04 1.67 1.63 3h42A1 ARG 105 HG3 0.05 0.12 -0.06 -0.04 1.67 1.74 3h42A1 ARG 105 HD2 -0.00 -0.00 -0.07 -0.04 3.22 3.11 3h42A1 ARG 105 HD3 0.03 -0.06 -0.02 -0.04 3.22 3.13 3h42A1 GLY 106 H 0.06 0.41 -0.40 -0.55 8.43 7.96 3h42A1 GLY 106 HA2 -0.03 0.03 0.26 -0.51 4.01 3.76 3h42A1 GLY 106 HA3 -0.09 0.06 0.50 -0.51 4.01 3.96 3h42A1 TYR 107 H 0.20 0.61 0.04 -0.55 8.29 8.58 3h42A1 TYR 107 HA 0.01 0.11 0.92 -0.75 4.56 4.85 3h42A1 TYR 107 HB2 0.01 0.08 0.02 -0.04 3.06 3.13 3h42A1 TYR 107 HB3 0.02 -0.03 -0.11 -0.04 2.98 2.82 3h42A1 TYR 107 HD2 0.01 0.01 -0.12 -0.04 7.15 7.01 3h42A1 TYR 107 HE2 0.00 -0.02 -0.02 -0.04 6.85 6.77 3h42A1 LEU 108 H 0.07 0.14 0.14 -0.55 8.37 8.17 3h42A1 LEU 108 HA 0.06 0.12 0.79 -0.75 4.35 4.57 3h42A1 LEU 108 HB2 0.03 0.02 0.09 -0.04 1.64 1.73 3h42A1 LEU 108 HB3 0.05 -0.04 0.13 -0.04 1.64 1.73 3h42A1 LEU 108 HG 0.04 0.04 -0.25 -0.04 1.64 1.43 3h42A1 LEU 108 HD13 0.02 -0.01 0.07 -0.04 0.93 0.97 3h42A1 LEU 108 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.82 3h42A1 THR 109 H 0.05 0.24 0.20 -0.55 8.28 8.22 3h42A1 THR 109 HA 0.08 0.27 0.83 -0.75 4.39 4.82 3h42A1 THR 109 HB 0.08 0.01 0.01 -0.04 4.32 4.38 3h42A1 THR 109 HG23 0.07 -0.01 -0.28 -0.04 1.22 0.96 3h42A1 LYS 110 H 0.07 0.62 0.30 -0.55 8.42 8.86 3h42A1 LYS 110 HA 0.03 0.16 0.89 -0.75 4.32 4.64 3h42A1 LYS 110 HB2 0.05 -0.05 0.14 -0.04 1.87 1.97 3h42A1 LYS 110 HB3 0.03 0.06 -0.05 -0.04 1.79 1.80 3h42A1 LYS 110 HG2 0.02 0.04 -0.00 -0.04 1.46 1.48 3h42A1 LYS 110 HG3 0.04 -0.03 -0.46 -0.04 1.46 0.97 3h42A1 LYS 110 HD2 0.03 -0.01 -0.05 -0.04 1.69 1.62 3h42A1 LYS 110 HD3 0.03 0.00 -0.04 -0.04 1.68 1.63 3h42A1 LYS 110 HE2 0.02 0.00 -0.04 -0.04 2.99 2.94 3h42A1 LYS 110 HE3 0.03 0.00 -0.10 -0.04 2.99 2.88 3h42A1 ILE 111 H 0.01 0.19 0.11 -0.55 8.25 8.01 3h42A1 ILE 111 HA 0.08 0.17 0.93 -0.75 4.18 4.60 3h42A1 ILE 111 HB -0.04 0.00 0.13 -0.04 1.89 1.94 3h42A1 ILE 111 HG12 -0.06 -0.02 -0.02 -0.04 1.49 1.35 3h42A1 ILE 111 HG13 -0.16 -0.00 -0.09 -0.04 1.21 0.92 3h42A1 ILE 111 HG23 -0.03 -0.01 -0.12 -0.04 0.93 0.73 3h42A1 ILE 111 HD13 -0.16 0.03 -0.08 -0.04 0.88 0.64 3h42A1 LEU 112 H 0.10 0.76 0.38 -0.55 8.37 9.07 3h42A1 LEU 112 HA 0.04 0.15 0.67 -0.75 4.35 4.45 3h42A1 LEU 112 HB2 0.08 -0.02 -0.00 -0.04 1.64 1.66 3h42A1 LEU 112 HB3 0.05 -0.01 0.04 -0.04 1.64 1.67 3h42A1 LEU 112 HG 0.07 0.01 -0.10 -0.04 1.64 1.58 3h42A1 LEU 112 HD13 0.04 -0.00 -0.09 -0.04 0.93 0.84 3h42A1 LEU 112 HD23 0.04 0.01 -0.14 -0.04 0.89 0.76 3h42A1 HIS 113 H 0.09 0.25 0.19 -0.55 8.41 8.39 3h42A1 HIS 113 HA -0.10 0.11 0.59 -0.75 4.63 4.48 3h42A1 HIS 113 HB2 -0.15 0.16 -0.38 -0.04 3.26 2.85 3h42A1 HIS 113 HB3 -0.35 -0.11 -0.06 -0.04 3.20 2.64 3h42A1 HIS 113 HD2 -1.61 -0.11 -0.46 -0.04 6.97 4.75 3h42A1 HIS 113 HE1 -0.11 -0.00 0.01 -0.04 7.75 7.60 3h42A1 VAL 114 H -0.49 0.25 0.14 -0.55 8.24 7.59 3h42A1 VAL 114 HA 0.11 0.18 1.15 -0.75 4.13 4.82 3h42A1 VAL 114 HB -0.07 -0.03 0.14 -0.04 2.12 2.12 3h42A1 VAL 114 HG13 0.10 0.03 -0.11 -0.04 0.97 0.95 3h42A1 VAL 114 HG23 -0.04 -0.01 -0.10 -0.04 0.95 0.76 3h42A1 PHE 115 H 0.34 0.60 0.21 -0.55 8.34 8.94 3h42A1 PHE 115 HA 0.18 0.04 0.52 -0.75 4.62 4.61 3h42A1 PHE 115 HB2 0.09 -0.06 -0.09 -0.04 3.15 3.05 3h42A1 PHE 115 HB3 0.07 0.07 0.01 -0.04 3.06 3.16 3h42A1 PHE 115 HD2 0.08 -0.01 -0.29 -0.04 7.28 7.02 3h42A1 PHE 115 HE2 -0.04 0.01 -0.20 -0.04 7.38 7.11 3h42A1 PHE 115 HZ -0.07 0.02 -0.12 -0.04 7.32 7.10 3h42A1 HIS 116 H 0.00 0.27 0.26 -0.55 8.41 8.40 3h42A1 HIS 116 HA 0.10 0.08 0.33 -0.75 4.63 4.39 3h42A1 HIS 116 HB2 0.06 -0.05 0.07 -0.04 3.26 3.30 3h42A1 HIS 116 HB3 0.06 0.09 0.11 -0.04 3.20 3.42 3h42A1 HIS 116 HD2 -0.03 0.23 -0.13 -0.04 6.97 7.00 3h42A1 HIS 116 HE1 0.01 0.00 0.01 -0.04 7.75 7.73 3h42A1 GLY 117 H 0.11 0.19 -0.08 -0.55 8.43 8.10 3h42A1 GLY 117 HA2 0.06 0.03 0.34 -0.51 4.01 3.93 3h42A1 GLY 117 HA3 0.00 0.23 0.90 -0.51 4.01 4.63 3h42A1 LEU 118 H 0.05 0.07 -0.29 -0.55 8.37 7.65 3h42A1 LEU 118 HA 0.00 0.23 0.91 -0.75 4.35 4.75 3h42A1 LEU 118 HB2 0.02 -0.00 -0.00 -0.04 1.64 1.61 3h42A1 LEU 118 HB3 -0.02 -0.07 0.06 -0.04 1.64 1.57 3h42A1 LEU 118 HG -0.03 0.01 -0.06 -0.04 1.64 1.53 3h42A1 LEU 118 HD13 -0.00 0.02 0.03 -0.04 0.93 0.93 3h42A1 LEU 118 HD23 -0.02 -0.00 -0.04 -0.04 0.89 0.80 3h42A1 LEU 119 H -0.01 0.11 0.06 -0.55 8.37 7.98 3h42A1 LEU 119 HA -0.03 0.26 0.76 -0.75 4.35 4.59 3h42A1 LEU 119 HB2 -0.25 -0.08 -0.09 -0.04 1.64 1.19 3h42A1 LEU 119 HB3 -0.13 0.14 -0.01 -0.04 1.64 1.60 3h42A1 LEU 119 HG -0.13 -0.09 -0.20 -0.04 1.64 1.17 3h42A1 LEU 119 HD13 -0.15 0.01 -0.08 -0.04 0.93 0.67 3h42A1 LEU 119 HD23 -0.04 0.11 -0.15 -0.04 0.89 0.77 3h42A1 PRO 120 HA 0.12 0.20 0.76 -0.51 4.44 5.02 3h42A1 PRO 120 HB2 0.02 0.00 -0.04 -0.04 2.28 2.22 3h42A1 PRO 120 HB3 0.02 0.08 0.04 -0.04 2.02 2.13 3h42A1 PRO 120 HG2 -0.03 0.26 0.00 -0.04 2.03 2.22 3h42A1 PRO 120 HG3 -0.03 -0.09 0.05 -0.04 2.03 1.92 3h42A1 PRO 120 HD2 -0.04 0.14 0.21 -0.04 3.68 3.94 3h42A1 PRO 120 HD3 -0.01 0.11 0.10 -0.04 3.65 3.80 3h42A1 GLY 121 H 0.22 0.43 0.28 -0.55 8.43 8.82 3h42A1 GLY 121 HA2 0.12 0.01 0.36 -0.51 4.01 3.98 3h42A1 GLY 121 HA3 -0.00 0.29 0.84 -0.51 4.01 4.63 3h42A1 PHE 122 H -0.22 0.55 0.39 -0.55 8.34 8.50 3h42A1 PHE 122 HA 0.25 0.02 0.82 -0.75 4.62 4.95 3h42A1 PHE 122 HB2 0.07 0.10 0.24 -0.04 3.15 3.52 3h42A1 PHE 122 HB3 0.08 0.02 -0.01 -0.04 3.06 3.12 3h42A1 PHE 122 HD2 0.08 -0.00 -0.29 -0.04 7.28 7.03 3h42A1 PHE 122 HE2 0.06 0.01 -0.15 -0.04 7.38 7.26 3h42A1 PHE 122 HZ 0.04 0.06 -0.13 -0.04 7.32 7.25 3h42A1 LEU 123 H 0.28 0.70 0.43 -0.55 8.37 9.23 3h42A1 LEU 123 HA 0.23 0.30 1.05 -0.75 4.35 5.17 3h42A1 LEU 123 HB2 0.25 -0.01 0.01 -0.04 1.64 1.85 3h42A1 LEU 123 HB3 0.13 -0.12 0.19 -0.04 1.64 1.79 3h42A1 LEU 123 HG 0.10 -0.01 -0.17 -0.04 1.64 1.53 3h42A1 LEU 123 HD13 0.13 0.06 -0.11 -0.04 0.93 0.97 3h42A1 LEU 123 HD23 0.05 0.00 -0.09 -0.04 0.89 0.81 3h42A1 VAL 124 H 0.22 0.69 0.41 -0.55 8.24 9.00 3h42A1 VAL 124 HA 0.19 0.24 1.26 -0.75 4.13 5.07 3h42A1 VAL 124 HB 0.48 -0.03 -0.16 -0.04 2.12 2.37 3h42A1 VAL 124 HG13 0.29 0.02 -0.03 -0.04 0.97 1.20 3h42A1 VAL 124 HG23 0.17 0.00 -0.29 -0.04 0.95 0.80 3h42A1 LYS 125 H 0.11 0.69 0.38 -0.55 8.42 9.05 3h42A1 LYS 125 HA 0.10 0.28 1.16 -0.75 4.32 5.10 3h42A1 LYS 125 HB2 0.05 -0.04 0.12 -0.04 1.87 1.97 3h42A1 LYS 125 HB3 0.07 -0.07 0.26 -0.04 1.79 2.01 3h42A1 LYS 125 HG2 0.06 -0.07 -0.07 -0.04 1.46 1.34 3h42A1 LYS 125 HG3 0.06 0.22 0.04 -0.04 1.46 1.75 3h42A1 LYS 125 HD2 0.03 0.04 -0.03 -0.04 1.69 1.68 3h42A1 LYS 125 HD3 0.03 -0.04 -0.00 -0.04 1.68 1.62 3h42A1 LYS 125 HE2 0.02 -0.01 -0.03 -0.04 2.99 2.93 3h42A1 LYS 125 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.92 3h42A1 MET 126 H 0.20 0.61 0.25 -0.55 8.47 8.98 3h42A1 MET 126 HA 0.12 0.16 0.69 -0.75 4.52 4.73 3h42A1 MET 126 HB2 0.06 -0.01 0.04 -0.04 2.15 2.20 3h42A1 MET 126 HB3 0.12 0.01 -0.37 -0.04 2.03 1.75 3h42A1 MET 126 HG2 0.29 -0.01 -0.29 -0.04 2.63 2.58 3h42A1 MET 126 HG3 0.09 0.08 -0.52 -0.04 2.56 2.17 3h42A1 MET 126 HE3 -0.26 -0.03 -0.28 -0.04 2.10 1.50 3h42A1 SER 127 H 0.11 0.20 0.15 -0.55 8.46 8.37 3h42A1 SER 127 HA 0.13 0.10 0.60 -0.75 4.49 4.57 3h42A1 SER 127 HB2 0.21 0.13 0.15 -0.04 3.95 4.40 3h42A1 SER 127 HB3 0.07 0.05 0.15 -0.04 3.93 4.16 3h42A1 GLY 128 H 0.11 0.21 0.20 -0.55 8.43 8.41 3h42A1 GLY 128 HA2 -0.14 0.11 0.43 -0.51 4.01 3.90 3h42A1 GLY 128 HA3 0.03 0.09 0.34 -0.51 4.01 3.96 3h42A1 ASP 129 H -0.03 0.05 -0.37 -0.55 8.40 7.51 3h42A1 ASP 129 HA -0.08 0.09 0.42 -0.75 4.63 4.31 3h42A1 ASP 129 HB2 -0.19 -0.01 -0.02 -0.04 2.71 2.46 3h42A1 ASP 129 HB3 -0.09 0.07 -0.01 -0.04 2.70 2.63 3h42A1 LEU 130 H -0.23 0.46 -0.52 -0.55 8.37 7.54 3h42A1 LEU 130 HA -0.25 0.12 0.35 -0.75 4.35 3.82 3h42A1 LEU 130 HB2 -0.20 0.16 -0.04 -0.04 1.64 1.52 3h42A1 LEU 130 HB3 -0.18 -0.03 0.04 -0.04 1.64 1.43 3h42A1 LEU 130 HG -0.70 -0.10 -0.07 -0.04 1.64 0.73 3h42A1 LEU 130 HD13 -0.14 0.00 -0.06 -0.04 0.93 0.69 3h42A1 LEU 130 HD23 -0.54 0.03 -0.09 -0.04 0.89 0.25 3h42A1 LEU 131 H -0.25 0.48 -0.43 -0.55 8.37 7.62 3h42A1 LEU 131 HA -0.29 0.03 0.23 -0.75 4.35 3.58 3h42A1 LEU 131 HB2 -0.35 0.11 0.08 -0.04 1.64 1.44 3h42A1 LEU 131 HB3 -0.44 0.01 -0.07 -0.04 1.64 1.10 3h42A1 LEU 131 HG -0.54 -0.04 0.05 -0.04 1.64 1.06 3h42A1 LEU 131 HD13 -0.80 0.01 0.01 -0.04 0.93 0.10 3h42A1 LEU 131 HD23 -0.73 -0.01 -0.09 -0.04 0.89 0.02 3h42A1 GLU 132 H -0.16 0.21 -0.18 -0.55 8.60 7.93 3h42A1 GLU 132 HA -0.09 0.10 0.36 -0.75 4.29 3.90 3h42A1 GLU 132 HB2 -0.08 0.01 0.04 -0.04 2.09 2.02 3h42A1 GLU 132 HB3 -0.06 0.05 -0.03 -0.04 1.99 1.90 3h42A1 GLU 132 HG2 -0.11 -0.03 0.03 -0.04 2.34 2.19 3h42A1 GLU 132 HG3 -0.07 0.03 0.01 -0.04 2.34 2.27 3h42A1 LEU 133 H -0.11 0.09 -0.32 -0.55 8.37 7.49 3h42A1 LEU 133 HA -0.05 0.06 0.38 -0.75 4.35 3.99 3h42A1 LEU 133 HB2 -0.08 -0.03 0.05 -0.04 1.64 1.54 3h42A1 LEU 133 HB3 -0.10 0.18 0.10 -0.04 1.64 1.78 3h42A1 LEU 133 HG -0.03 -0.00 -0.25 -0.04 1.64 1.32 3h42A1 LEU 133 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.83 3h42A1 LEU 133 HD23 -0.06 -0.01 -0.15 -0.04 0.89 0.63 3h42A1 ALA 134 H -0.09 0.45 -0.21 -0.55 8.40 8.01 3h42A1 ALA 134 HA 0.00 0.01 0.26 -0.75 4.34 3.86 3h42A1 ALA 134 HB3 -0.05 -0.00 -0.02 -0.04 1.41 1.30 3h42A1 LEU 135 H -0.06 0.53 -0.23 -0.55 8.37 8.07 3h42A1 LEU 135 HA 0.01 -0.00 0.32 -0.75 4.35 3.92 3h42A1 LEU 135 HB2 -0.04 0.09 0.08 -0.04 1.64 1.73 3h42A1 LEU 135 HB3 -0.00 0.02 0.00 -0.04 1.64 1.62 3h42A1 LEU 135 HG -0.05 0.05 -0.06 -0.04 1.64 1.55 3h42A1 LEU 135 HD13 -0.03 -0.02 -0.13 -0.04 0.93 0.71 3h42A1 LEU 135 HD23 0.08 0.01 -0.30 -0.04 0.89 0.63 3h42A1 LYS 136 H -0.02 0.32 -0.64 -0.55 8.42 7.53 3h42A1 LYS 136 HA -0.01 0.12 0.73 -0.75 4.32 4.42 3h42A1 LYS 136 HB2 -0.02 0.15 0.07 -0.04 1.87 2.03 3h42A1 LYS 136 HB3 -0.01 -0.10 0.09 -0.04 1.79 1.73 3h42A1 LYS 136 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.35 3h42A1 LYS 136 HG3 -0.02 0.08 -0.09 -0.04 1.46 1.38 3h42A1 LYS 136 HD2 -0.02 -0.00 -0.04 -0.04 1.69 1.58 3h42A1 LYS 136 HD3 -0.02 -0.06 -0.02 -0.04 1.68 1.55 3h42A1 LYS 136 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.87 3h42A1 LYS 136 HE3 -0.03 0.04 -0.07 -0.04 2.99 2.90 3h42A1 LEU 137 H 0.01 0.35 -0.26 -0.55 8.37 7.92 3h42A1 LEU 137 HA -0.00 0.01 0.43 -0.75 4.35 4.04 3h42A1 LEU 137 HB2 0.05 0.08 0.06 -0.04 1.64 1.79 3h42A1 LEU 137 HB3 0.06 0.01 0.03 -0.04 1.64 1.70 3h42A1 LEU 137 HG 0.03 0.07 0.08 -0.04 1.64 1.77 3h42A1 LEU 137 HD13 0.15 -0.02 0.01 -0.04 0.93 1.03 3h42A1 LEU 137 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 3h42A1 PRO 138 HA -0.14 0.07 0.52 -0.51 4.44 4.38 3h42A1 PRO 138 HB2 -0.74 -0.02 -0.00 -0.04 2.28 1.48 3h42A1 PRO 138 HB3 -0.22 0.04 0.12 -0.04 2.02 1.93 3h42A1 PRO 138 HG2 -0.11 -0.01 0.07 -0.04 2.03 1.93 3h42A1 PRO 138 HG3 -0.10 0.02 0.08 -0.04 2.03 1.99 3h42A1 PRO 138 HD2 -0.01 0.05 0.22 -0.04 3.68 3.90 3h42A1 PRO 138 HD3 -0.05 0.17 0.21 -0.04 3.65 3.94 3h42A1 HIS 139 H -0.08 0.17 0.14 -0.55 8.41 8.09 3h42A1 HIS 139 HA 0.02 0.01 0.32 -0.75 4.63 4.22 3h42A1 HIS 139 HB2 0.05 0.30 0.10 -0.04 3.26 3.67 3h42A1 HIS 139 HB3 0.02 -0.10 0.10 -0.04 3.20 3.18 3h42A1 HIS 139 HD2 0.05 0.06 -0.15 -0.04 6.97 6.88 3h42A1 HIS 139 HE1 0.02 0.02 -0.03 -0.04 7.75 7.71 3h42A1 VAL 140 H 0.04 0.34 -0.56 -0.55 8.24 7.51 3h42A1 VAL 140 HA 0.02 -0.01 0.30 -0.75 4.13 3.68 3h42A1 VAL 140 HB 0.02 0.17 -0.01 -0.04 2.12 2.26 3h42A1 VAL 140 HG13 0.00 -0.01 -0.37 -0.04 0.97 0.56 3h42A1 VAL 140 HG23 0.03 0.04 -0.19 -0.04 0.95 0.79 3h42A1 ASP 141 H -0.04 0.49 0.46 -0.55 8.40 8.76 3h42A1 ASP 141 HA 0.08 0.10 0.67 -0.75 4.63 4.72 3h42A1 ASP 141 HB2 0.02 -0.08 -0.23 -0.04 2.71 2.37 3h42A1 ASP 141 HB3 -0.08 0.03 -0.03 -0.04 2.70 2.59 3h42A1 TYR 142 H -0.25 0.44 0.31 -0.55 8.29 8.24 3h42A1 TYR 142 HA 0.08 0.13 0.45 -0.75 4.56 4.46 3h42A1 TYR 142 HB2 0.25 0.13 0.14 -0.04 3.06 3.54 3h42A1 TYR 142 HB3 0.12 0.08 0.02 -0.04 2.98 3.16 3h42A1 TYR 142 HD2 0.02 0.02 -0.34 -0.04 7.15 6.81 3h42A1 TYR 142 HE2 -0.10 -0.02 -0.11 -0.04 6.85 6.58 3h42A1 ILE 143 H 0.32 0.66 0.37 -0.55 8.25 9.05 3h42A1 ILE 143 HA 0.02 0.22 1.14 -0.75 4.18 4.81 3h42A1 ILE 143 HB 0.27 -0.02 0.08 -0.04 1.89 2.19 3h42A1 ILE 143 HG12 -0.04 -0.02 -0.12 -0.04 1.49 1.27 3h42A1 ILE 143 HG13 0.05 -0.00 -0.37 -0.04 1.21 0.84 3h42A1 ILE 143 HG23 0.17 -0.02 -0.23 -0.04 0.93 0.81 3h42A1 ILE 143 HD13 -0.02 0.03 -0.27 -0.04 0.88 0.58 3h42A1 GLU 144 H 0.12 0.70 0.36 -0.55 8.60 9.24 3h42A1 GLU 144 HA 0.06 0.27 1.22 -0.75 4.29 5.09 3h42A1 GLU 144 HB2 0.18 -0.01 -0.09 -0.04 2.09 2.13 3h42A1 GLU 144 HB3 0.08 -0.06 0.09 -0.04 1.99 2.07 3h42A1 GLU 144 HG2 0.03 0.13 -0.33 -0.04 2.34 2.13 3h42A1 GLU 144 HG3 0.01 0.02 -0.11 -0.04 2.34 2.21 3h42A1 GLU 145 H -0.01 0.62 0.38 -0.55 8.60 9.04 3h42A1 GLU 145 HA 0.12 0.09 0.76 -0.75 4.29 4.51 3h42A1 GLU 145 HB2 0.52 -0.03 0.18 -0.04 2.09 2.71 3h42A1 GLU 145 HB3 0.08 -0.09 0.29 -0.04 1.99 2.23 3h42A1 GLU 145 HG2 0.00 0.32 -0.16 -0.04 2.34 2.46 3h42A1 GLU 145 HG3 -0.04 -0.10 0.08 -0.04 2.34 2.24 3h42A1 ASP 146 H -0.16 0.68 0.40 -0.55 8.40 8.78 3h42A1 ASP 146 HA -0.01 -0.00 0.37 -0.75 4.63 4.23 3h42A1 ASP 146 HB2 -0.08 -0.01 0.03 -0.04 2.71 2.61 3h42A1 ASP 146 HB3 -0.07 0.09 0.06 -0.04 2.70 2.74 3h42A1 SER 147 H -0.02 0.26 0.24 -0.55 8.46 8.40 3h42A1 SER 147 HA 0.03 0.11 0.52 -0.75 4.49 4.40 3h42A1 SER 147 HB2 0.14 0.11 0.10 -0.04 3.95 4.26 3h42A1 SER 147 HB3 0.07 -0.01 -0.07 -0.04 3.93 3.88 3h42A1 SER 148 H 0.04 0.55 0.27 -0.55 8.46 8.76 3h42A1 SER 148 HA -0.26 0.05 0.43 -0.75 4.49 3.96 3h42A1 SER 148 HB2 -0.33 -0.04 0.11 -0.04 3.95 3.66 3h42A1 SER 148 HB3 -0.91 0.03 0.03 -0.04 3.93 3.04 3h42A1 VAL 149 H -0.44 0.19 0.23 -0.55 8.24 7.67 3h42A1 VAL 149 HA -0.35 0.18 0.68 -0.75 4.13 3.89 3h42A1 VAL 149 HB -0.15 -0.01 0.06 -0.04 2.12 1.98 3h42A1 VAL 149 HG13 -0.11 0.02 -0.12 -0.04 0.97 0.72 3h42A1 VAL 149 HG23 -0.18 -0.01 -0.05 -0.04 0.95 0.68 3h42A1 PHE 150 H -0.09 0.25 0.12 -0.55 8.34 8.06 3h42A1 PHE 150 HA -0.16 0.14 0.92 -0.75 4.62 4.77 3h42A1 PHE 150 HB2 -0.28 0.00 -0.03 -0.04 3.15 2.80 3h42A1 PHE 150 HB3 -0.17 0.08 -0.01 -0.04 3.06 2.92 3h42A1 PHE 150 HD2 -0.54 -0.01 -0.09 -0.04 7.28 6.59 3h42A1 PHE 150 HE2 -1.13 0.02 -0.09 -0.04 7.38 6.14 3h42A1 PHE 150 HZ -0.44 0.05 -0.07 -0.04 7.32 6.83 3h42A1 ALA 151 H 0.03 0.12 0.13 -0.55 8.40 8.14 3h42A1 ALA 151 HA -0.00 0.02 0.49 -0.75 4.34 4.09 3h42A1 ALA 151 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 3h42A1 GLN 152 H 0.00 0.12 0.10 -0.55 8.47 8.15 3h42A1 GLN 152 HA 0.01 0.27 0.72 -0.75 4.36 4.61 3h42A1 GLN 152 HB2 0.00 -0.02 0.10 -0.04 2.15 2.20 3h42A1 GLN 152 HB3 0.01 0.01 0.07 -0.04 2.02 2.07 3h42A1 GLN 152 HG2 0.01 0.10 -0.10 -0.04 2.40 2.36 3h42A1 GLN 152 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 3h42A1 GLN 152 HE21 -0.02 -0.07 -0.10 -0.04 6.97 6.74 3h42A1 GLN 152 HE22 0.03 0.27 -0.40 -0.04 7.69 7.54