============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TRP 16 1.040 13.277 13.870 8.682 -99.200 -91.000 TRP6 16 1.020 11.095 13.216 9.334 -99.200 -91.000 HIS 20 0.900 11.041 16.478 7.593 -99.200 -91.000 TYR 37 0.840 10.507 17.508 19.447 -99.200 -91.000 PHE 49 1.000 21.328 15.476 20.338 -99.200 -91.000 HIS 57 0.900 4.951 18.139 36.779 -99.200 -91.000 PHE 64 1.000 12.979 23.966 18.923 -99.200 -91.000 PHE 71 1.000 13.102 20.469 22.332 -99.200 -91.000 HIS 76 0.900 1.240 20.284 35.037 -99.200 -91.000 TYR 80 0.840 12.237 19.751 29.563 -99.200 -91.000 HIS 99 0.900 23.911 6.677 21.662 -99.200 -91.000 PHE 109 1.000 14.905 8.278 17.059 -99.200 -91.000 TRP 112 1.040 23.220 8.833 25.695 -99.200 -91.000 TRP6 112 1.020 23.894 10.173 23.862 -99.200 -91.000 PHE 117 1.000 24.576 15.867 24.066 -99.200 -91.000 TRP 124 1.040 16.975 11.699 33.403 -99.200 -91.000 TRP6 124 1.020 14.858 10.666 33.125 -99.200 -91.000 TRP 125 1.040 18.149 7.949 29.179 -99.200 -91.000 TRP6 125 1.020 19.212 10.058 29.290 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rfsA1 THR 53 HA 0.01 -0.10 0.20 -0.75 4.39 3.75 1rfsA1 THR 53 HB 0.03 0.05 -0.05 -0.04 4.32 4.31 1rfsA1 THR 53 HG23 0.03 -0.03 0.04 -0.04 1.22 1.22 1rfsA1 ILE 54 H -0.02 0.05 0.08 -0.55 8.25 7.82 1rfsA1 ILE 54 HA -0.10 0.16 0.75 -0.75 4.18 4.23 1rfsA1 ILE 54 HB -0.03 -0.05 0.13 -0.04 1.89 1.90 1rfsA1 ILE 54 HG12 -0.06 0.05 -0.02 -0.04 1.49 1.41 1rfsA1 ILE 54 HG13 -0.03 -0.04 0.04 -0.04 1.21 1.13 1rfsA1 ILE 54 HG23 -0.07 0.04 -0.06 -0.04 0.93 0.80 1rfsA1 ILE 54 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.80 1rfsA1 ALA 55 H -0.24 0.59 0.35 -0.55 8.40 8.56 1rfsA1 ALA 55 HA 0.00 0.31 0.46 -0.75 4.34 4.35 1rfsA1 ALA 55 HB3 -0.43 -0.04 0.00 -0.04 1.41 0.90 1rfsA1 LYS 56 H -0.01 0.37 0.30 -0.55 8.42 8.52 1rfsA1 LYS 56 HA -0.03 0.24 0.79 -0.75 4.32 4.56 1rfsA1 LYS 56 HB2 0.00 -0.00 0.09 -0.04 1.87 1.92 1rfsA1 LYS 56 HB3 0.01 -0.02 -0.14 -0.04 1.79 1.60 1rfsA1 LYS 56 HG2 -0.01 -0.06 -0.44 -0.04 1.46 0.91 1rfsA1 LYS 56 HG3 -0.01 0.13 -0.31 -0.04 1.46 1.23 1rfsA1 LYS 56 HD2 0.00 -0.02 -0.07 -0.04 1.69 1.56 1rfsA1 LYS 56 HD3 0.01 0.03 -0.12 -0.04 1.68 1.56 1rfsA1 LYS 56 HE2 -0.00 -0.02 -0.07 -0.04 2.99 2.86 1rfsA1 LYS 56 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 1rfsA1 ASP 57 H 0.05 0.73 0.18 -0.55 8.40 8.81 1rfsA1 ASP 57 HA 0.12 0.20 0.69 -0.75 4.63 4.88 1rfsA1 ASP 57 HB2 0.35 -0.03 0.19 -0.04 2.71 3.17 1rfsA1 ASP 57 HB3 0.42 0.07 0.08 -0.04 2.70 3.23 1rfsA1 ALA 58 H 0.16 0.22 0.18 -0.55 8.40 8.40 1rfsA1 ALA 58 HA 0.05 0.14 0.29 -0.75 4.34 4.07 1rfsA1 ALA 58 HB3 0.07 0.03 0.10 -0.04 1.41 1.57 1rfsA1 LEU 59 H 0.08 -0.02 -0.42 -0.55 8.37 7.47 1rfsA1 LEU 59 HA 0.04 0.25 0.81 -0.75 4.35 4.69 1rfsA1 LEU 59 HB2 0.06 -0.07 0.01 -0.04 1.64 1.60 1rfsA1 LEU 59 HB3 0.04 0.05 0.12 -0.04 1.64 1.80 1rfsA1 LEU 59 HG 0.05 -0.08 -0.12 -0.04 1.64 1.45 1rfsA1 LEU 59 HD13 0.03 0.01 -0.01 -0.04 0.93 0.92 1rfsA1 LEU 59 HD23 0.03 0.04 -0.01 -0.04 0.89 0.90 1rfsA1 GLY 60 H 0.05 0.49 -0.31 -0.55 8.43 8.10 1rfsA1 GLY 60 HA2 0.02 0.07 0.21 -0.51 4.01 3.81 1rfsA1 GLY 60 HA3 0.02 0.14 0.57 -0.51 4.01 4.23 1rfsA1 ASN 61 H 0.06 -0.06 -0.17 -0.55 8.53 7.82 1rfsA1 ASN 61 HD21 0.04 0.06 -0.07 -0.04 7.03 7.02 1rfsA1 ASN 61 HD22 0.07 -0.05 -0.05 -0.04 7.74 7.67 1rfsA1 ASN 61 HA 0.03 0.20 0.77 -0.75 4.76 5.00 1rfsA1 ASN 61 HB2 0.09 -0.10 0.01 -0.04 2.88 2.83 1rfsA1 ASN 61 HB3 0.05 0.09 0.01 -0.04 2.79 2.90 1rfsA1 ASP 62 H 0.01 0.11 0.16 -0.55 8.40 8.14 1rfsA1 ASP 62 HA -0.03 0.29 0.46 -0.75 4.63 4.59 1rfsA1 ASP 62 HB2 -0.00 -0.07 0.07 -0.04 2.71 2.66 1rfsA1 ASP 62 HB3 -0.03 0.04 -0.03 -0.04 2.70 2.64 1rfsA1 VAL 63 H -0.11 0.71 0.27 -0.55 8.24 8.56 1rfsA1 VAL 63 HA 0.03 0.08 0.66 -0.75 4.13 4.14 1rfsA1 VAL 63 HB -0.37 0.01 0.17 -0.04 2.12 1.89 1rfsA1 VAL 63 HG13 -0.61 -0.02 -0.21 -0.04 0.97 0.10 1rfsA1 VAL 63 HG23 -0.42 0.02 -0.24 -0.04 0.95 0.27 1rfsA1 ILE 64 H 0.09 0.24 0.14 -0.55 8.25 8.18 1rfsA1 ILE 64 HA -0.01 0.29 0.91 -0.75 4.18 4.61 1rfsA1 ILE 64 HB 0.07 -0.05 0.18 -0.04 1.89 2.06 1rfsA1 ILE 64 HG12 0.00 0.07 -0.10 -0.04 1.49 1.42 1rfsA1 ILE 64 HG13 0.02 0.06 -0.24 -0.04 1.21 1.01 1rfsA1 ILE 64 HG23 0.03 -0.03 -0.03 -0.04 0.93 0.85 1rfsA1 ILE 64 HD13 0.03 0.00 -0.01 -0.04 0.88 0.85 1rfsA1 ALA 65 H -0.03 0.54 0.20 -0.55 8.40 8.56 1rfsA1 ALA 65 HA 0.03 0.03 0.24 -0.75 4.34 3.89 1rfsA1 ALA 65 HB3 -0.03 0.02 -0.01 -0.04 1.41 1.35 1rfsA1 ALA 66 H 0.03 0.16 -0.09 -0.55 8.40 7.96 1rfsA1 ALA 66 HA 0.06 0.11 0.37 -0.75 4.34 4.12 1rfsA1 ALA 66 HB3 0.03 0.02 0.05 -0.04 1.41 1.47 1rfsA1 GLU 67 H 0.09 0.16 -0.30 -0.55 8.60 8.01 1rfsA1 GLU 67 HA 0.06 0.11 0.46 -0.75 4.29 4.16 1rfsA1 GLU 67 HB2 0.13 0.07 0.12 -0.04 2.09 2.37 1rfsA1 GLU 67 HB3 0.08 0.01 0.02 -0.04 1.99 2.06 1rfsA1 GLU 67 HG2 0.06 -0.08 0.02 -0.04 2.34 2.30 1rfsA1 GLU 67 HG3 0.05 0.02 0.02 -0.04 2.34 2.40 1rfsA1 TRP 68 H 0.29 0.55 -0.03 -0.55 7.97 8.23 1rfsA1 TRP 68 HE1 -0.33 0.03 -0.21 -0.04 10.20 9.65 1rfsA1 TRP 68 HA 0.16 0.02 0.38 -0.75 4.62 4.42 1rfsA1 TRP 68 HB2 -0.04 -0.05 -0.06 -0.04 3.23 3.04 1rfsA1 TRP 68 HB3 -0.04 0.10 0.01 -0.04 3.23 3.26 1rfsA1 TRP 68 HD1 -0.11 0.04 -0.31 -0.04 7.22 6.79 1rfsA1 TRP 68 HE3 -0.03 -0.03 -0.04 -0.04 7.59 7.45 1rfsA1 TRP 68 HZ2 -0.27 0.02 -0.09 -0.04 7.44 7.06 1rfsA1 TRP 68 HZ3 -0.00 -0.07 -0.02 -0.04 7.13 7.00 1rfsA1 TRP 68 HH2 -0.04 0.02 -0.05 -0.04 7.19 7.08 1rfsA1 LEU 69 H 0.23 0.52 -0.22 -0.55 8.37 8.36 1rfsA1 LEU 69 HA 0.15 0.10 0.35 -0.75 4.35 4.20 1rfsA1 LEU 69 HB2 0.09 0.07 0.04 -0.04 1.64 1.80 1rfsA1 LEU 69 HB3 0.08 0.05 0.04 -0.04 1.64 1.76 1rfsA1 LEU 69 HG 0.18 -0.01 -0.04 -0.04 1.64 1.73 1rfsA1 LEU 69 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 1rfsA1 LEU 69 HD23 0.13 0.01 -0.27 -0.04 0.89 0.72 1rfsA1 LYS 70 H 0.06 0.26 -0.68 -0.55 8.42 7.52 1rfsA1 LYS 70 HA 0.00 0.11 0.63 -0.75 4.32 4.32 1rfsA1 LYS 70 HB2 0.00 0.14 0.11 -0.04 1.87 2.08 1rfsA1 LYS 70 HB3 -0.01 -0.07 0.05 -0.04 1.79 1.72 1rfsA1 LYS 70 HG2 0.02 -0.05 0.01 -0.04 1.46 1.40 1rfsA1 LYS 70 HG3 0.04 0.32 0.12 -0.04 1.46 1.90 1rfsA1 LYS 70 HD2 0.02 -0.04 0.04 -0.04 1.69 1.67 1rfsA1 LYS 70 HD3 0.01 -0.04 0.00 -0.04 1.68 1.61 1rfsA1 LYS 70 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 1rfsA1 LYS 70 HE3 0.03 0.04 -0.17 -0.04 2.99 2.86 1rfsA1 THR 71 H -0.06 0.32 -0.13 -0.55 8.28 7.86 1rfsA1 THR 71 HA -0.17 0.21 0.94 -0.75 4.39 4.62 1rfsA1 THR 71 HB -0.39 -0.06 0.12 -0.04 4.32 3.95 1rfsA1 THR 71 HG23 -0.11 -0.01 -0.10 -0.04 1.22 0.96 1rfsA1 HIS 72 H -0.08 0.29 -0.15 -0.55 8.41 7.92 1rfsA1 HIS 72 HA -0.20 0.08 0.92 -0.75 4.63 4.68 1rfsA1 HIS 72 HB2 -0.31 0.05 0.03 -0.04 3.26 2.99 1rfsA1 HIS 72 HB3 -0.14 -0.03 -0.05 -0.04 3.20 2.93 1rfsA1 HIS 72 HD2 -0.29 -0.03 -0.05 -0.04 6.97 6.55 1rfsA1 HIS 72 HE1 -1.39 -0.06 -0.05 -0.04 7.75 6.20 1rfsA1 ALA 73 H -0.05 0.09 0.01 -0.55 8.40 7.90 1rfsA1 ALA 73 HA 0.00 0.14 0.36 -0.75 4.34 4.09 1rfsA1 ALA 73 HB3 -0.01 0.00 0.04 -0.04 1.41 1.41 1rfsA1 PRO 74 HA 0.04 0.05 0.35 -0.51 4.44 4.37 1rfsA1 PRO 74 HB2 0.03 -0.03 0.09 -0.04 2.28 2.33 1rfsA1 PRO 74 HB3 0.03 0.09 0.14 -0.04 2.02 2.24 1rfsA1 PRO 74 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 1rfsA1 PRO 74 HG3 0.03 0.03 0.09 -0.04 2.03 2.14 1rfsA1 PRO 74 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 1rfsA1 PRO 74 HD3 0.02 0.17 0.19 -0.04 3.65 3.99 1rfsA1 GLY 75 H 0.04 0.53 0.06 -0.55 8.43 8.51 1rfsA1 GLY 75 HA2 0.02 -0.04 0.33 -0.51 4.01 3.81 1rfsA1 GLY 75 HA3 0.04 0.06 0.52 -0.51 4.01 4.12 1rfsA1 ASP 76 H 0.06 0.38 -0.19 -0.55 8.40 8.10 1rfsA1 ASP 76 HA 0.07 0.02 0.46 -0.75 4.63 4.43 1rfsA1 ASP 76 HB2 0.08 0.12 0.00 -0.04 2.71 2.87 1rfsA1 ASP 76 HB3 0.14 -0.06 -0.02 -0.04 2.70 2.72 1rfsA1 ARG 77 H 0.08 0.21 0.11 -0.55 8.46 8.31 1rfsA1 ARG 77 HA 0.07 0.24 0.76 -0.75 4.34 4.66 1rfsA1 ARG 77 HB2 -0.33 -0.07 0.13 -0.04 1.90 1.59 1rfsA1 ARG 77 HB3 -0.37 -0.00 -0.00 -0.04 1.80 1.38 1rfsA1 ARG 77 HG2 -0.29 0.06 -0.72 -0.04 1.67 0.68 1rfsA1 ARG 77 HG3 -1.30 -0.05 -0.07 -0.04 1.67 0.22 1rfsA1 ARG 77 HD2 -1.08 -0.03 -0.10 -0.04 3.22 1.97 1rfsA1 ARG 77 HD3 -0.33 -0.01 -0.11 -0.04 3.22 2.72 1rfsA1 THR 78 H 0.32 0.58 0.19 -0.55 8.28 8.82 1rfsA1 THR 78 HA 0.31 0.14 0.92 -0.75 4.39 5.01 1rfsA1 THR 78 HB 0.55 0.00 0.04 -0.04 4.32 4.88 1rfsA1 THR 78 HG23 0.31 0.04 -0.01 -0.04 1.22 1.52 1rfsA1 LEU 79 H 0.09 0.12 0.13 -0.55 8.37 8.16 1rfsA1 LEU 79 HA -0.33 0.14 0.48 -0.75 4.35 3.88 1rfsA1 LEU 79 HB2 -0.06 -0.04 0.11 -0.04 1.64 1.61 1rfsA1 LEU 79 HB3 -0.17 0.06 -0.04 -0.04 1.64 1.46 1rfsA1 LEU 79 HG -0.50 -0.03 -0.06 -0.04 1.64 1.02 1rfsA1 LEU 79 HD13 -0.08 0.01 -0.06 -0.04 0.93 0.75 1rfsA1 LEU 79 HD23 -0.84 0.01 -0.23 -0.04 0.89 -0.21 1rfsA1 THR 80 H -0.12 0.51 0.34 -0.55 8.28 8.46 1rfsA1 THR 80 HA 0.01 0.11 0.74 -0.75 4.39 4.50 1rfsA1 THR 80 HB -0.06 0.03 -0.01 -0.04 4.32 4.23 1rfsA1 THR 80 HG23 -0.23 -0.02 -0.25 -0.04 1.22 0.68 1rfsA1 GLN 81 H 0.00 0.73 0.30 -0.55 8.47 8.96 1rfsA1 GLN 81 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1rfsA1 GLN 81 HE22 -0.00 -0.03 -0.04 -0.04 7.69 7.57 1rfsA1 GLN 81 HA -0.04 0.15 0.59 -0.75 4.36 4.31 1rfsA1 GLN 81 HB2 -0.00 0.01 0.02 -0.04 2.15 2.13 1rfsA1 GLN 81 HB3 0.01 -0.10 0.21 -0.04 2.02 2.10 1rfsA1 GLN 81 HG2 0.00 0.04 -0.18 -0.04 2.40 2.21 1rfsA1 GLN 81 HG3 -0.02 0.20 -0.04 -0.04 2.39 2.49 1rfsA1 GLY 82 H -0.09 0.67 -0.12 -0.55 8.43 8.35 1rfsA1 GLY 82 HA2 0.21 0.17 0.65 -0.51 4.01 4.53 1rfsA1 GLY 82 HA3 -0.26 -0.03 0.22 -0.51 4.01 3.43 1rfsA1 LEU 83 H -0.15 0.11 -0.01 -0.55 8.37 7.78 1rfsA1 LEU 83 HA 0.02 0.08 0.38 -0.75 4.35 4.07 1rfsA1 LEU 83 HB2 -0.08 -0.01 0.03 -0.04 1.64 1.54 1rfsA1 LEU 83 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.59 1rfsA1 LEU 83 HG 0.01 -0.05 -0.10 -0.04 1.64 1.47 1rfsA1 LEU 83 HD13 0.03 0.00 -0.20 -0.04 0.93 0.72 1rfsA1 LEU 83 HD23 0.08 0.03 -0.16 -0.04 0.89 0.80 1rfsA1 LYS 84 H 0.00 0.18 0.18 -0.55 8.42 8.23 1rfsA1 LYS 84 HA -0.00 0.04 0.32 -0.75 4.32 3.92 1rfsA1 LYS 84 HB2 -0.02 0.14 -0.13 -0.04 1.87 1.82 1rfsA1 LYS 84 HB3 -0.01 0.02 0.20 -0.04 1.79 1.95 1rfsA1 LYS 84 HG2 0.01 0.02 0.05 -0.04 1.46 1.49 1rfsA1 LYS 84 HG3 0.00 -0.07 -0.09 -0.04 1.46 1.26 1rfsA1 LYS 84 HD2 0.00 0.02 -0.07 -0.04 1.69 1.60 1rfsA1 LYS 84 HD3 0.01 0.01 -0.00 -0.04 1.68 1.66 1rfsA1 LYS 84 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1rfsA1 LYS 84 HE3 0.02 -0.01 -0.02 -0.04 2.99 2.94 1rfsA1 GLY 85 H -0.01 0.38 -0.47 -0.55 8.43 7.78 1rfsA1 GLY 85 HA2 -0.02 0.02 0.15 -0.51 4.01 3.65 1rfsA1 GLY 85 HA3 -0.02 0.07 0.40 -0.51 4.01 3.96 1rfsA1 ASP 86 H -0.06 0.40 -0.67 -0.55 8.40 7.52 1rfsA1 ASP 86 HA -0.07 0.10 0.27 -0.75 4.63 4.18 1rfsA1 ASP 86 HB2 -0.13 0.01 -0.03 -0.04 2.71 2.52 1rfsA1 ASP 86 HB3 -0.14 -0.02 -0.10 -0.04 2.70 2.41 1rfsA1 PRO 87 HA -0.13 0.30 0.59 -0.51 4.44 4.69 1rfsA1 PRO 87 HB2 -0.19 -0.03 -0.00 -0.04 2.28 2.02 1rfsA1 PRO 87 HB3 -0.10 0.06 0.08 -0.04 2.02 2.02 1rfsA1 PRO 87 HG2 -0.11 -0.11 0.04 -0.04 2.03 1.81 1rfsA1 PRO 87 HG3 -0.07 0.05 0.03 -0.04 2.03 2.00 1rfsA1 PRO 87 HD2 -0.07 0.06 0.18 -0.04 3.68 3.81 1rfsA1 PRO 87 HD3 -0.06 0.22 0.16 -0.04 3.65 3.92 1rfsA1 THR 88 H -0.20 0.73 0.36 -0.55 8.28 8.62 1rfsA1 THR 88 HA -0.31 0.14 0.88 -0.75 4.39 4.34 1rfsA1 THR 88 HB -0.54 -0.01 -0.15 -0.04 4.32 3.58 1rfsA1 THR 88 HG23 -0.83 0.01 -0.43 -0.04 1.22 -0.08 1rfsA1 TYR 89 H -0.12 0.78 0.19 -0.55 8.29 8.59 1rfsA1 TYR 89 HA -0.01 0.20 0.60 -0.75 4.56 4.60 1rfsA1 TYR 89 HB2 -0.14 0.01 0.12 -0.04 3.06 3.01 1rfsA1 TYR 89 HB3 -0.02 0.02 -0.18 -0.04 2.98 2.77 1rfsA1 TYR 89 HD2 -0.11 0.03 -0.30 -0.04 7.15 6.72 1rfsA1 TYR 89 HE2 0.09 0.13 -0.11 -0.04 6.85 6.91 1rfsA1 LEU 90 H 0.13 0.72 0.32 -0.55 8.37 8.99 1rfsA1 LEU 90 HA 0.03 0.10 0.68 -0.75 4.35 4.40 1rfsA1 LEU 90 HB2 -0.18 0.01 -0.02 -0.04 1.64 1.41 1rfsA1 LEU 90 HB3 -0.10 0.01 0.10 -0.04 1.64 1.61 1rfsA1 LEU 90 HG -0.36 -0.00 -0.21 -0.04 1.64 1.03 1rfsA1 LEU 90 HD13 -0.27 -0.01 -0.04 -0.04 0.93 0.57 1rfsA1 LEU 90 HD23 -1.59 -0.02 -0.12 -0.04 0.89 -0.88 1rfsA1 VAL 91 H -0.06 0.21 0.13 -0.55 8.24 7.96 1rfsA1 VAL 91 HA 0.04 0.40 1.15 -0.75 4.13 4.97 1rfsA1 VAL 91 HB -0.20 -0.08 0.08 -0.04 2.12 1.89 1rfsA1 VAL 91 HG13 -0.08 0.03 -0.26 -0.04 0.97 0.62 1rfsA1 VAL 91 HG23 -0.10 0.01 -0.20 -0.04 0.95 0.62 1rfsA1 VAL 92 H 0.07 0.68 0.16 -0.55 8.24 8.60 1rfsA1 VAL 92 HA 0.07 0.10 0.71 -0.75 4.13 4.26 1rfsA1 VAL 92 HB 0.10 -0.03 0.11 -0.04 2.12 2.25 1rfsA1 VAL 92 HG13 0.08 0.06 -0.20 -0.04 0.97 0.87 1rfsA1 VAL 92 HG23 0.24 0.03 -0.21 -0.04 0.95 0.97 1rfsA1 GLU 93 H 0.02 0.76 0.30 -0.55 8.60 9.14 1rfsA1 GLU 93 HA 0.02 0.12 0.51 -0.75 4.29 4.19 1rfsA1 GLU 93 HB2 0.03 -0.06 0.01 -0.04 2.09 2.03 1rfsA1 GLU 93 HB3 0.03 -0.13 0.09 -0.04 1.99 1.94 1rfsA1 GLU 93 HG2 -0.01 0.07 -0.11 -0.04 2.34 2.26 1rfsA1 GLU 93 HG3 0.02 0.04 -0.19 -0.04 2.34 2.17 1rfsA1 SER 94 H 0.03 0.18 0.16 -0.55 8.46 8.28 1rfsA1 SER 94 HA 0.03 0.13 0.35 -0.75 4.49 4.24 1rfsA1 SER 94 HB2 0.04 -0.04 0.17 -0.04 3.95 4.07 1rfsA1 SER 94 HB3 0.03 0.06 -0.06 -0.04 3.93 3.91 1rfsA1 ASP 95 H 0.03 0.02 -0.27 -0.55 8.40 7.63 1rfsA1 ASP 95 HA 0.02 0.22 0.67 -0.75 4.63 4.78 1rfsA1 ASP 95 HB2 0.02 0.06 0.13 -0.04 2.71 2.87 1rfsA1 ASP 95 HB3 0.02 -0.00 0.03 -0.04 2.70 2.70 1rfsA1 LYS 96 H 0.03 0.36 -0.65 -0.55 8.42 7.60 1rfsA1 LYS 96 HA 0.04 0.08 0.25 -0.75 4.32 3.94 1rfsA1 LYS 96 HB2 0.02 -0.03 -0.30 -0.04 1.87 1.52 1rfsA1 LYS 96 HB3 0.03 0.09 0.08 -0.04 1.79 1.94 1rfsA1 LYS 96 HG2 0.04 -0.02 0.10 -0.04 1.46 1.55 1rfsA1 LYS 96 HG3 0.03 0.04 0.05 -0.04 1.46 1.54 1rfsA1 LYS 96 HD2 0.02 -0.03 -0.00 -0.04 1.69 1.63 1rfsA1 LYS 96 HD3 0.02 -0.05 0.02 -0.04 1.68 1.63 1rfsA1 LYS 96 HE2 0.01 -0.07 0.01 -0.04 2.99 2.90 1rfsA1 LYS 96 HE3 0.02 0.06 0.02 -0.04 2.99 3.05 1rfsA1 THR 97 H 0.03 0.05 -0.13 -0.55 8.28 7.68 1rfsA1 THR 97 HA 0.03 0.21 0.81 -0.75 4.39 4.69 1rfsA1 THR 97 HB 0.02 0.03 0.05 -0.04 4.32 4.38 1rfsA1 THR 97 HG23 0.02 0.06 -0.19 -0.04 1.22 1.07 1rfsA1 LEU 98 H 0.02 0.12 0.09 -0.55 8.37 8.04 1rfsA1 LEU 98 HA 0.01 0.16 0.73 -0.75 4.35 4.49 1rfsA1 LEU 98 HB2 -0.04 -0.04 0.04 -0.04 1.64 1.56 1rfsA1 LEU 98 HB3 -0.08 0.13 -0.00 -0.04 1.64 1.65 1rfsA1 LEU 98 HG 0.03 -0.03 -0.05 -0.04 1.64 1.55 1rfsA1 LEU 98 HD13 -0.13 -0.01 -0.08 -0.04 0.93 0.66 1rfsA1 LEU 98 HD23 0.05 0.00 -0.18 -0.04 0.89 0.72 1rfsA1 ALA 99 H -0.07 0.65 0.37 -0.55 8.40 8.80 1rfsA1 ALA 99 HA -0.03 -0.01 0.49 -0.75 4.34 4.04 1rfsA1 ALA 99 HB3 -0.32 0.01 0.14 -0.04 1.41 1.20 1rfsA1 THR 100 H 0.07 0.09 0.19 -0.55 8.28 8.08 1rfsA1 THR 100 HA 0.08 0.31 0.62 -0.75 4.39 4.64 1rfsA1 THR 100 HB 0.16 -0.00 0.24 -0.04 4.32 4.68 1rfsA1 THR 100 HG23 0.05 0.01 0.07 -0.04 1.22 1.31 1rfsA1 PHE 101 H -0.14 0.12 -0.37 -0.55 8.34 7.40 1rfsA1 PHE 101 HA 0.25 0.16 0.89 -0.75 4.62 5.17 1rfsA1 PHE 101 HB2 0.07 0.10 0.17 -0.04 3.15 3.45 1rfsA1 PHE 101 HB3 0.31 -0.03 -0.06 -0.04 3.06 3.24 1rfsA1 PHE 101 HD2 -0.03 0.03 -0.20 -0.04 7.28 7.03 1rfsA1 PHE 101 HE2 0.03 0.02 -0.07 -0.04 7.38 7.31 1rfsA1 PHE 101 HZ 0.16 0.01 -0.04 -0.04 7.32 7.41 1rfsA1 GLY 102 H 0.22 0.61 0.23 -0.55 8.43 8.94 1rfsA1 GLY 102 HA2 -0.05 0.30 0.88 -0.51 4.01 4.63 1rfsA1 GLY 102 HA3 -0.07 -0.02 0.18 -0.51 4.01 3.60 1rfsA1 ILE 103 H -0.09 0.41 0.12 -0.55 8.25 8.14 1rfsA1 ILE 103 HA -0.19 0.28 0.94 -0.75 4.18 4.46 1rfsA1 ILE 103 HB -0.12 -0.09 0.04 -0.04 1.89 1.67 1rfsA1 ILE 103 HG12 0.17 0.12 -0.24 -0.04 1.49 1.50 1rfsA1 ILE 103 HG13 0.06 -0.07 -0.35 -0.04 1.21 0.80 1rfsA1 ILE 103 HG23 -0.43 0.04 -0.28 -0.04 0.93 0.21 1rfsA1 ILE 103 HD13 0.15 -0.03 -0.23 -0.04 0.88 0.73 1rfsA1 ASN 104 H -0.37 0.67 0.10 -0.55 8.53 8.38 1rfsA1 ASN 104 HD21 -0.17 0.03 -0.05 -0.04 7.03 6.80 1rfsA1 ASN 104 HD22 -0.29 -0.00 -0.08 -0.04 7.74 7.32 1rfsA1 ASN 104 HA -0.30 0.08 0.49 -0.75 4.76 4.28 1rfsA1 ASN 104 HB2 -0.41 0.01 -0.09 -0.04 2.88 2.35 1rfsA1 ASN 104 HB3 -0.37 -0.06 0.15 -0.04 2.79 2.47 1rfsA1 ALA 105 H -0.22 0.68 0.33 -0.55 8.40 8.64 1rfsA1 ALA 105 HA -0.17 0.13 0.47 -0.75 4.34 4.01 1rfsA1 ALA 105 HB3 -0.15 -0.01 0.03 -0.04 1.41 1.24 1rfsA1 VAL 106 H -0.13 0.09 -0.47 -0.55 8.24 7.18 1rfsA1 VAL 106 HA -0.03 0.15 0.52 -0.75 4.13 4.02 1rfsA1 VAL 106 HB -0.03 -0.04 0.07 -0.04 2.12 2.07 1rfsA1 VAL 106 HG13 0.02 0.05 -0.12 -0.04 0.97 0.89 1rfsA1 VAL 106 HG23 -0.06 0.01 -0.02 -0.04 0.95 0.84 1rfsA1 CYS 107 H 0.03 0.72 0.28 -0.55 8.50 8.98 1rfsA1 CYS 107 HA 0.08 0.07 0.35 -0.75 4.58 4.32 1rfsA1 CYS 107 HB2 0.13 0.20 0.12 -0.04 2.97 3.39 1rfsA1 CYS 107 HB3 0.12 -0.30 0.20 -0.04 2.97 2.95 1rfsA1 THR 108 H 0.22 0.16 0.14 -0.55 8.28 8.26 1rfsA1 THR 108 HA 0.04 0.25 0.50 -0.75 4.39 4.42 1rfsA1 THR 108 HB -0.30 0.00 0.15 -0.04 4.32 4.14 1rfsA1 THR 108 HG23 0.12 0.03 -0.15 -0.04 1.22 1.18 1rfsA1 HIS 109 H 0.19 -0.12 -0.44 -0.55 8.41 7.49 1rfsA1 HIS 109 HA -0.02 0.25 0.69 -0.75 4.63 4.79 1rfsA1 HIS 109 HB2 0.02 -0.06 -0.04 -0.04 3.26 3.15 1rfsA1 HIS 109 HB3 0.09 -0.20 0.12 -0.04 3.20 3.16 1rfsA1 HIS 109 HD2 -0.06 0.10 -0.08 -0.04 6.97 6.89 1rfsA1 HIS 109 HE1 -0.74 0.04 -0.06 -0.04 7.75 6.94 1rfsA1 LEU 110 H 0.08 -0.11 0.03 -0.55 8.37 7.83 1rfsA1 LEU 110 HA -0.15 0.34 0.87 -0.75 4.35 4.66 1rfsA1 LEU 110 HB2 -0.41 -0.08 -0.11 -0.04 1.64 0.99 1rfsA1 LEU 110 HB3 0.02 -0.03 -0.02 -0.04 1.64 1.56 1rfsA1 LEU 110 HG -0.06 0.01 0.04 -0.04 1.64 1.59 1rfsA1 LEU 110 HD13 -0.20 0.03 0.02 -0.04 0.93 0.74 1rfsA1 LEU 110 HD23 -0.20 -0.00 -0.06 -0.04 0.89 0.59 1rfsA1 GLY 111 H 0.05 0.01 -0.04 -0.55 8.43 7.91 1rfsA1 GLY 111 HA2 0.03 0.14 0.27 -0.51 4.01 3.95 1rfsA1 GLY 111 HA3 0.02 0.19 0.49 -0.51 4.01 4.20 1rfsA1 CYS 112 H 0.08 -0.12 -0.05 -0.55 8.50 7.86 1rfsA1 CYS 112 HA 0.03 0.18 0.63 -0.75 4.58 4.66 1rfsA1 CYS 112 HB2 0.07 -0.16 0.08 -0.04 2.97 2.92 1rfsA1 CYS 112 HB3 0.04 0.11 0.08 -0.04 2.97 3.16 1rfsA1 VAL 113 H 0.03 0.13 0.15 -0.55 8.24 8.00 1rfsA1 VAL 113 HA 0.01 0.25 0.76 -0.75 4.13 4.40 1rfsA1 VAL 113 HB 0.02 -0.04 0.14 -0.04 2.12 2.20 1rfsA1 VAL 113 HG13 -0.02 0.00 -0.15 -0.04 0.97 0.76 1rfsA1 VAL 113 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.90 1rfsA1 VAL 114 H 0.06 0.68 0.24 -0.55 8.24 8.67 1rfsA1 VAL 114 HA 0.15 0.13 0.65 -0.75 4.13 4.30 1rfsA1 VAL 114 HB 0.10 0.01 0.03 -0.04 2.12 2.21 1rfsA1 VAL 114 HG13 0.33 0.03 -0.49 -0.04 0.97 0.80 1rfsA1 VAL 114 HG23 0.12 0.01 -0.08 -0.04 0.95 0.97 1rfsA1 PRO 115 HA 0.41 0.07 0.56 -0.51 4.44 4.97 1rfsA1 PRO 115 HB2 0.14 0.06 0.03 -0.04 2.28 2.47 1rfsA1 PRO 115 HB3 0.15 0.01 0.11 -0.04 2.02 2.25 1rfsA1 PRO 115 HG2 0.12 0.03 0.09 -0.04 2.03 2.23 1rfsA1 PRO 115 HG3 0.09 0.00 0.12 -0.04 2.03 2.20 1rfsA1 PRO 115 HD2 0.15 0.12 0.33 -0.04 3.68 4.24 1rfsA1 PRO 115 HD3 0.12 0.23 0.29 -0.04 3.65 4.25 1rfsA1 PHE 116 H 0.35 0.14 0.18 -0.55 8.34 8.45 1rfsA1 PHE 116 HA -0.28 0.17 0.81 -0.75 4.62 4.56 1rfsA1 PHE 116 HB2 -0.44 0.02 -0.01 -0.04 3.15 2.68 1rfsA1 PHE 116 HB3 -0.11 0.00 0.12 -0.04 3.06 3.02 1rfsA1 PHE 116 HD2 -1.04 -0.01 -0.21 -0.04 7.28 5.98 1rfsA1 PHE 116 HE2 -0.34 0.02 -0.21 -0.04 7.38 6.81 1rfsA1 PHE 116 HZ -0.18 0.02 -0.05 -0.04 7.32 7.07 1rfsA1 ASN 117 H -0.75 0.89 0.31 -0.55 8.53 8.44 1rfsA1 ASN 117 HD21 -0.08 0.01 -0.03 -0.04 7.03 6.89 1rfsA1 ASN 117 HD22 -0.08 0.08 -0.03 -0.04 7.74 7.66 1rfsA1 ASN 117 HA -0.27 0.11 0.79 -0.75 4.76 4.64 1rfsA1 ASN 117 HB2 -0.17 0.08 0.01 -0.04 2.88 2.77 1rfsA1 ASN 117 HB3 -0.32 0.04 0.21 -0.04 2.79 2.68 1rfsA1 ALA 118 H -0.34 0.30 0.08 -0.55 8.40 7.89 1rfsA1 ALA 118 HA -0.57 0.11 0.44 -0.75 4.34 3.57 1rfsA1 ALA 118 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 1rfsA1 ALA 119 H -0.18 0.06 -0.14 -0.55 8.40 7.59 1rfsA1 ALA 119 HA -0.07 0.11 0.33 -0.75 4.34 3.96 1rfsA1 ALA 119 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 1rfsA1 GLU 120 H -0.21 0.05 -0.36 -0.55 8.60 7.53 1rfsA1 GLU 120 HA -0.08 0.25 0.90 -0.75 4.29 4.60 1rfsA1 GLU 120 HB2 -0.14 -0.01 -0.06 -0.04 2.09 1.84 1rfsA1 GLU 120 HB3 -0.07 0.03 0.04 -0.04 1.99 1.94 1rfsA1 GLU 120 HG2 -0.06 0.08 -0.17 -0.04 2.34 2.14 1rfsA1 GLU 120 HG3 -0.09 -0.12 -0.16 -0.04 2.34 1.93 1rfsA1 ASN 121 H -0.31 0.22 -0.14 -0.55 8.53 7.75 1rfsA1 ASN 121 HD21 0.06 -0.03 0.01 -0.04 7.03 7.02 1rfsA1 ASN 121 HD22 -0.02 0.08 -0.12 -0.04 7.74 7.64 1rfsA1 ASN 121 HA -0.21 0.02 0.32 -0.75 4.76 4.14 1rfsA1 ASN 121 HB2 -0.02 0.10 -0.39 -0.04 2.88 2.53 1rfsA1 ASN 121 HB3 0.05 -0.14 0.31 -0.04 2.79 2.97 1rfsA1 LYS 122 H -0.49 0.35 0.03 -0.55 8.42 7.75 1rfsA1 LYS 122 HA 0.01 0.18 0.73 -0.75 4.32 4.48 1rfsA1 LYS 122 HB2 -0.10 -0.12 -0.17 -0.04 1.87 1.44 1rfsA1 LYS 122 HB3 0.02 0.06 -0.10 -0.04 1.79 1.72 1rfsA1 LYS 122 HG2 0.03 -0.01 -0.07 -0.04 1.46 1.36 1rfsA1 LYS 122 HG3 -0.03 0.19 -0.38 -0.04 1.46 1.20 1rfsA1 LYS 122 HD2 0.00 -0.04 -0.13 -0.04 1.69 1.48 1rfsA1 LYS 122 HD3 -0.00 -0.02 -0.13 -0.04 1.68 1.48 1rfsA1 LYS 122 HE2 -0.03 0.06 -0.09 -0.04 2.99 2.89 1rfsA1 LYS 122 HE3 -0.04 -0.06 -0.12 -0.04 2.99 2.73 1rfsA1 PHE 123 H 0.30 0.67 0.21 -0.55 8.34 8.96 1rfsA1 PHE 123 HA 0.14 0.21 0.79 -0.75 4.62 5.01 1rfsA1 PHE 123 HB2 0.23 -0.08 0.06 -0.04 3.15 3.32 1rfsA1 PHE 123 HB3 0.14 0.04 -0.15 -0.04 3.06 3.05 1rfsA1 PHE 123 HD2 0.04 0.14 -0.28 -0.04 7.28 7.14 1rfsA1 PHE 123 HE2 -0.87 -0.01 -0.24 -0.04 7.38 6.23 1rfsA1 PHE 123 HZ -0.53 0.02 -0.15 -0.04 7.32 6.62 1rfsA1 ILE 124 H 0.17 0.52 0.10 -0.55 8.25 8.49 1rfsA1 ILE 124 HA 0.14 0.28 0.96 -0.75 4.18 4.80 1rfsA1 ILE 124 HB 0.03 -0.04 0.01 -0.04 1.89 1.85 1rfsA1 ILE 124 HG12 0.02 0.07 -0.18 -0.04 1.49 1.35 1rfsA1 ILE 124 HG13 -0.00 -0.11 -0.69 -0.04 1.21 0.37 1rfsA1 ILE 124 HG23 0.02 0.02 -0.21 -0.04 0.93 0.71 1rfsA1 ILE 124 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.67 1rfsA1 CYS 125 H 0.13 0.83 0.14 -0.55 8.50 9.05 1rfsA1 CYS 125 HA 0.13 0.19 0.58 -0.75 4.58 4.73 1rfsA1 CYS 125 HB2 0.23 0.08 0.04 -0.04 2.97 3.28 1rfsA1 CYS 125 HB3 0.11 -0.17 0.19 -0.04 2.97 3.06 1rfsA1 PRO 126 HA 0.00 0.14 0.41 -0.51 4.44 4.49 1rfsA1 PRO 126 HB2 0.00 0.03 0.06 -0.04 2.28 2.34 1rfsA1 PRO 126 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1rfsA1 PRO 126 HG2 0.01 -0.04 0.05 -0.04 2.03 2.02 1rfsA1 PRO 126 HG3 0.04 0.09 0.13 -0.04 2.03 2.25 1rfsA1 PRO 126 HD2 0.07 0.01 0.22 -0.04 3.68 3.95 1rfsA1 PRO 126 HD3 0.08 0.33 0.38 -0.04 3.65 4.40 1rfsA1 CYS 127 H -0.02 -0.01 -0.29 -0.55 8.50 7.64 1rfsA1 CYS 127 HA -0.21 0.20 0.59 -0.75 4.58 4.40 1rfsA1 CYS 127 HB2 -0.05 -0.15 0.10 -0.04 2.97 2.82 1rfsA1 CYS 127 HB3 -0.50 0.07 -0.02 -0.04 2.97 2.48 1rfsA1 HIS 128 H -0.01 -0.08 -0.01 -0.55 8.41 7.77 1rfsA1 HIS 128 HA 0.01 0.31 0.82 -0.75 4.63 5.01 1rfsA1 HIS 128 HB2 -0.06 -0.12 0.04 -0.04 3.26 3.09 1rfsA1 HIS 128 HB3 -0.06 0.07 0.17 -0.04 3.20 3.34 1rfsA1 HIS 128 HD2 0.05 0.05 0.00 -0.04 6.97 7.03 1rfsA1 HIS 128 HE1 0.09 0.01 -0.08 -0.04 7.75 7.72 1rfsA1 GLY 129 H 0.02 0.17 -0.03 -0.55 8.43 8.03 1rfsA1 GLY 129 HA2 0.01 0.15 0.31 -0.51 4.01 3.96 1rfsA1 GLY 129 HA3 -0.00 0.11 0.42 -0.51 4.01 4.02 1rfsA1 SER 130 H 0.02 -0.17 -0.14 -0.55 8.46 7.62 1rfsA1 SER 130 HA -0.13 0.44 0.32 -0.75 4.49 4.36 1rfsA1 SER 130 HB2 0.07 -0.17 0.08 -0.04 3.95 3.89 1rfsA1 SER 130 HB3 -0.28 0.12 0.04 -0.04 3.93 3.78 1rfsA1 GLN 131 H -0.28 0.53 0.40 -0.55 8.47 8.56 1rfsA1 GLN 131 HE21 -0.03 -0.04 -0.04 -0.04 6.97 6.81 1rfsA1 GLN 131 HE22 -0.03 0.07 -0.04 -0.04 7.69 7.65 1rfsA1 GLN 131 HA -0.01 0.31 1.11 -0.75 4.36 5.02 1rfsA1 GLN 131 HB2 -0.09 -0.09 0.05 -0.04 2.15 1.97 1rfsA1 GLN 131 HB3 -0.02 0.01 -0.01 -0.04 2.02 1.96 1rfsA1 GLN 131 HG2 -0.01 -0.02 -0.08 -0.04 2.40 2.25 1rfsA1 GLN 131 HG3 -0.05 0.26 -0.27 -0.04 2.39 2.29 1rfsA1 TYR 132 H 0.23 0.66 0.36 -0.55 8.29 8.99 1rfsA1 TYR 132 HA 0.07 0.14 0.86 -0.75 4.56 4.88 1rfsA1 TYR 132 HB2 0.27 -0.02 -0.01 -0.04 3.06 3.26 1rfsA1 TYR 132 HB3 0.11 -0.07 -0.36 -0.04 2.98 2.63 1rfsA1 TYR 132 HD2 0.09 0.09 -0.25 -0.04 7.15 7.04 1rfsA1 TYR 132 HE2 0.04 0.15 -0.09 -0.04 6.85 6.91 1rfsA1 ASN 133 H 0.19 0.62 0.18 -0.55 8.53 8.98 1rfsA1 ASN 133 HD21 0.04 0.00 0.01 -0.04 7.03 7.04 1rfsA1 ASN 133 HD22 0.05 0.11 0.04 -0.04 7.74 7.90 1rfsA1 ASN 133 HA 0.12 0.27 0.60 -0.75 4.76 5.01 1rfsA1 ASN 133 HB2 0.09 0.04 0.24 -0.04 2.88 3.20 1rfsA1 ASN 133 HB3 0.08 0.11 0.13 -0.04 2.79 3.07 1rfsA1 ASN 134 H 0.14 0.27 0.22 -0.55 8.53 8.61 1rfsA1 ASN 134 HD21 0.10 -0.02 0.01 -0.04 7.03 7.07 1rfsA1 ASN 134 HD22 0.11 0.03 0.04 -0.04 7.74 7.89 1rfsA1 ASN 134 HA 0.21 0.13 0.25 -0.75 4.76 4.59 1rfsA1 ASN 134 HB2 0.10 0.00 0.09 -0.04 2.88 3.03 1rfsA1 ASN 134 HB3 0.17 0.16 0.08 -0.04 2.79 3.16 1rfsA1 GLN 135 H 0.20 -0.01 -0.55 -0.55 8.47 7.56 1rfsA1 GLN 135 HE21 0.31 0.02 -0.04 -0.04 6.97 7.21 1rfsA1 GLN 135 HE22 0.32 0.00 -0.05 -0.04 7.69 7.92 1rfsA1 GLN 135 HA 0.35 0.25 0.77 -0.75 4.36 4.98 1rfsA1 GLN 135 HB2 0.06 -0.06 -0.02 -0.04 2.15 2.09 1rfsA1 GLN 135 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 1rfsA1 GLN 135 HG2 0.39 0.07 -0.09 -0.04 2.40 2.72 1rfsA1 GLN 135 HG3 0.20 -0.06 -0.20 -0.04 2.39 2.29 1rfsA1 GLY 136 H 0.30 0.48 -0.30 -0.55 8.43 8.36 1rfsA1 GLY 136 HA2 0.02 0.08 0.19 -0.51 4.01 3.78 1rfsA1 GLY 136 HA3 -0.12 0.20 0.50 -0.51 4.01 4.09 1rfsA1 ARG 137 H 0.09 -0.03 -0.25 -0.55 8.46 7.71 1rfsA1 ARG 137 HA 0.07 0.04 0.48 -0.75 4.34 4.18 1rfsA1 ARG 137 HB2 -0.03 -0.00 0.01 -0.04 1.90 1.84 1rfsA1 ARG 137 HB3 0.05 -0.05 0.04 -0.04 1.80 1.80 1rfsA1 ARG 137 HG2 0.03 -0.03 0.03 -0.04 1.67 1.66 1rfsA1 ARG 137 HG3 -0.03 -0.00 -0.05 -0.04 1.67 1.55 1rfsA1 ARG 137 HD2 0.01 -0.04 -0.03 -0.04 3.22 3.11 1rfsA1 ARG 137 HD3 0.02 0.15 -0.16 -0.04 3.22 3.19 1rfsA1 VAL 138 H 0.14 0.05 0.13 -0.55 8.24 8.01 1rfsA1 VAL 138 HA -0.02 0.08 0.49 -0.75 4.13 3.93 1rfsA1 VAL 138 HB 0.11 0.07 -0.42 -0.04 2.12 1.83 1rfsA1 VAL 138 HG13 -0.00 0.01 -0.20 -0.04 0.97 0.74 1rfsA1 VAL 138 HG23 -0.25 0.04 -0.23 -0.04 0.95 0.47 1rfsA1 VAL 139 H -0.19 0.70 0.48 -0.55 8.24 8.68 1rfsA1 VAL 139 HA -0.03 0.17 0.87 -0.75 4.13 4.38 1rfsA1 VAL 139 HB -0.02 -0.05 -0.25 -0.04 2.12 1.76 1rfsA1 VAL 139 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.74 1rfsA1 VAL 139 HG23 0.02 0.01 -0.14 -0.04 0.95 0.81 1rfsA1 ARG 140 H -0.21 0.37 0.33 -0.55 8.46 8.40 1rfsA1 ARG 140 HA -0.09 0.12 0.71 -0.75 4.34 4.32 1rfsA1 ARG 140 HB2 -0.07 0.05 -0.14 -0.04 1.90 1.70 1rfsA1 ARG 140 HB3 -0.10 -0.06 0.13 -0.04 1.80 1.72 1rfsA1 ARG 140 HG2 -0.08 0.18 -0.04 -0.04 1.67 1.68 1rfsA1 ARG 140 HG3 -0.06 -0.05 0.10 -0.04 1.67 1.62 1rfsA1 ARG 140 HD2 -0.04 -0.07 -0.01 -0.04 3.22 3.06 1rfsA1 ARG 140 HD3 -0.06 0.19 0.01 -0.04 3.22 3.32 1rfsA1 GLY 141 H -0.09 0.11 0.09 -0.55 8.43 7.99 1rfsA1 GLY 141 HA2 -0.14 0.26 0.34 -0.51 4.01 3.96 1rfsA1 GLY 141 HA3 -0.11 0.07 0.25 -0.51 4.01 3.71 1rfsA1 PRO 142 HA -0.15 0.09 0.27 -0.51 4.44 4.14 1rfsA1 PRO 142 HB2 -0.62 0.03 -0.01 -0.04 2.28 1.64 1rfsA1 PRO 142 HB3 -0.31 0.07 0.08 -0.04 2.02 1.81 1rfsA1 PRO 142 HG2 -0.81 -0.13 0.01 -0.04 2.03 1.06 1rfsA1 PRO 142 HG3 -0.65 0.07 0.06 -0.04 2.03 1.47 1rfsA1 PRO 142 HD2 -0.13 0.02 0.15 -0.04 3.68 3.68 1rfsA1 PRO 142 HD3 -0.15 0.20 0.18 -0.04 3.65 3.83 1rfsA1 ALA 143 H -0.12 0.09 0.01 -0.55 8.40 7.83 1rfsA1 ALA 143 HA 0.05 0.12 0.33 -0.75 4.34 4.08 1rfsA1 ALA 143 HB3 0.02 -0.00 0.07 -0.04 1.41 1.46 1rfsA1 PRO 144 HA -0.08 0.14 0.65 -0.51 4.44 4.64 1rfsA1 PRO 144 HB2 -0.12 -0.01 0.05 -0.04 2.28 2.16 1rfsA1 PRO 144 HB3 -0.07 0.05 0.11 -0.04 2.02 2.06 1rfsA1 PRO 144 HG2 -0.23 0.00 0.04 -0.04 2.03 1.80 1rfsA1 PRO 144 HG3 -0.11 0.05 0.10 -0.04 2.03 2.03 1rfsA1 PRO 144 HD2 -0.06 0.13 0.09 -0.04 3.68 3.80 1rfsA1 PRO 144 HD3 -0.01 0.23 0.24 -0.04 3.65 4.07 1rfsA1 LEU 145 H -0.14 0.10 -0.08 -0.55 8.37 7.71 1rfsA1 LEU 145 HA -0.13 0.20 0.99 -0.75 4.35 4.65 1rfsA1 LEU 145 HB2 -0.90 0.02 -0.00 -0.04 1.64 0.72 1rfsA1 LEU 145 HB3 -1.06 -0.01 0.07 -0.04 1.64 0.59 1rfsA1 LEU 145 HG -0.42 -0.09 -0.36 -0.04 1.64 0.73 1rfsA1 LEU 145 HD13 -1.27 0.01 -0.02 -0.04 0.93 -0.39 1rfsA1 LEU 145 HD23 -0.32 0.02 -0.02 -0.04 0.89 0.53 1rfsA1 SER 146 H 0.15 0.09 0.15 -0.55 8.46 8.30 1rfsA1 SER 146 HA 0.30 0.05 0.54 -0.75 4.49 4.62 1rfsA1 SER 146 HB2 0.30 -0.01 0.03 -0.04 3.95 4.23 1rfsA1 SER 146 HB3 0.10 0.19 0.03 -0.04 3.93 4.21 1rfsA1 LEU 147 H -0.05 0.57 0.28 -0.55 8.37 8.62 1rfsA1 LEU 147 HA -0.09 0.02 0.45 -0.75 4.35 3.98 1rfsA1 LEU 147 HB2 -0.36 -0.08 0.12 -0.04 1.64 1.28 1rfsA1 LEU 147 HB3 -0.38 0.31 0.07 -0.04 1.64 1.60 1rfsA1 LEU 147 HG -1.36 -0.04 0.04 -0.04 1.64 0.24 1rfsA1 LEU 147 HD13 -0.73 -0.02 -0.12 -0.04 0.93 0.03 1rfsA1 LEU 147 HD23 -0.51 0.01 -0.17 -0.04 0.89 0.17 1rfsA1 ALA 148 H -0.21 0.13 0.20 -0.55 8.40 7.97 1rfsA1 ALA 148 HA -1.82 0.01 0.49 -0.75 4.34 2.26 1rfsA1 ALA 148 HB3 -1.15 0.01 0.13 -0.04 1.41 0.35 1rfsA1 LEU 149 H -2.60 0.09 0.24 -0.55 8.37 5.55 1rfsA1 LEU 149 HA -0.47 0.33 1.05 -0.75 4.35 4.51 1rfsA1 LEU 149 HB2 -0.82 -0.06 0.05 -0.04 1.64 0.77 1rfsA1 LEU 149 HB3 -0.60 0.05 0.13 -0.04 1.64 1.18 1rfsA1 LEU 149 HG -0.69 0.01 -0.09 -0.04 1.64 0.83 1rfsA1 LEU 149 HD13 -1.07 -0.03 0.01 -0.04 0.93 -0.20 1rfsA1 LEU 149 HD23 -0.29 0.04 -0.05 -0.04 0.89 0.54 1rfsA1 ALA 150 H -0.05 0.53 0.36 -0.55 8.40 8.69 1rfsA1 ALA 150 HA 0.17 0.09 0.67 -0.75 4.34 4.51 1rfsA1 ALA 150 HB3 -0.11 -0.00 -0.05 -0.04 1.41 1.21 1rfsA1 HIS 151 H 0.33 0.73 0.26 -0.55 8.41 9.18 1rfsA1 HIS 151 HA 0.45 0.16 0.89 -0.75 4.63 5.37 1rfsA1 HIS 151 HB2 0.10 0.01 0.12 -0.04 3.26 3.46 1rfsA1 HIS 151 HB3 0.07 0.04 0.05 -0.04 3.20 3.31 1rfsA1 HIS 151 HD2 -0.11 0.11 0.11 -0.04 6.97 7.04 1rfsA1 HIS 151 HE1 -0.99 -0.19 0.11 -0.04 7.75 6.64 1rfsA1 CYS 152 H 0.30 0.68 0.08 -0.55 8.50 9.01 1rfsA1 CYS 152 HA 0.06 0.25 0.87 -0.75 4.58 5.00 1rfsA1 CYS 152 HB2 0.23 -0.10 -0.41 -0.04 2.97 2.65 1rfsA1 CYS 152 HB3 0.08 0.02 -0.20 -0.04 2.97 2.83 1rfsA1 ASP 153 H -0.08 0.72 0.28 -0.55 8.40 8.76 1rfsA1 ASP 153 HA -0.03 0.15 0.76 -0.75 4.63 4.75 1rfsA1 ASP 153 HB2 -0.01 0.01 -0.18 -0.04 2.71 2.49 1rfsA1 ASP 153 HB3 -0.04 0.03 -0.07 -0.04 2.70 2.59 1rfsA1 VAL 154 H -0.05 0.22 0.15 -0.55 8.24 8.00 1rfsA1 VAL 154 HA -0.10 0.36 0.95 -0.75 4.13 4.59 1rfsA1 VAL 154 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 1rfsA1 VAL 154 HG13 -0.05 -0.04 -0.34 -0.04 0.97 0.50 1rfsA1 VAL 154 HG23 -0.08 0.00 -0.23 -0.04 0.95 0.61 1rfsA1 ASP 155 H -0.07 0.93 0.18 -0.55 8.40 8.89 1rfsA1 ASP 155 HA -0.04 0.09 0.85 -0.75 4.63 4.78 1rfsA1 ASP 155 HB2 -0.04 0.04 -0.15 -0.04 2.71 2.51 1rfsA1 ASP 155 HB3 -0.05 0.06 0.04 -0.04 2.70 2.71 1rfsA1 ASP 156 H -0.03 0.21 0.10 -0.55 8.40 8.13 1rfsA1 ASP 156 HA -0.02 0.05 0.35 -0.75 4.63 4.26 1rfsA1 ASP 156 HB2 -0.02 0.00 0.01 -0.04 2.71 2.67 1rfsA1 ASP 156 HB3 -0.02 0.14 0.07 -0.04 2.70 2.84 1rfsA1 GLY 157 H -0.03 0.08 -0.27 -0.55 8.43 7.67 1rfsA1 GLY 157 HA2 -0.02 -0.03 0.26 -0.51 4.01 3.70 1rfsA1 GLY 157 HA3 -0.01 0.13 0.37 -0.51 4.01 3.99 1rfsA1 LYS 158 H -0.04 0.48 -0.70 -0.55 8.42 7.59 1rfsA1 LYS 158 HA -0.07 0.18 1.00 -0.75 4.32 4.68 1rfsA1 LYS 158 HB2 -0.06 0.13 0.09 -0.04 1.87 1.99 1rfsA1 LYS 158 HB3 -0.08 0.06 0.03 -0.04 1.79 1.76 1rfsA1 LYS 158 HG2 -0.03 -0.03 -0.12 -0.04 1.46 1.24 1rfsA1 LYS 158 HG3 -0.03 0.08 -0.08 -0.04 1.46 1.39 1rfsA1 LYS 158 HD2 -0.03 0.03 0.01 -0.04 1.69 1.66 1rfsA1 LYS 158 HD3 -0.04 -0.01 -0.01 -0.04 1.68 1.58 1rfsA1 LYS 158 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.85 1rfsA1 LYS 158 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1rfsA1 VAL 159 H -0.17 0.65 0.37 -0.55 8.24 8.54 1rfsA1 VAL 159 HA -0.22 0.19 0.77 -0.75 4.13 4.12 1rfsA1 VAL 159 HB -0.42 -0.04 0.18 -0.04 2.12 1.80 1rfsA1 VAL 159 HG13 -0.61 0.02 -0.14 -0.04 0.97 0.19 1rfsA1 VAL 159 HG23 -0.30 -0.02 -0.06 -0.04 0.95 0.52 1rfsA1 VAL 160 H -0.24 0.82 0.38 -0.55 8.24 8.66 1rfsA1 VAL 160 HA -0.22 0.19 1.09 -0.75 4.13 4.43 1rfsA1 VAL 160 HB -0.05 0.22 -0.15 -0.04 2.12 2.10 1rfsA1 VAL 160 HG13 -0.08 -0.03 -0.28 -0.04 0.97 0.54 1rfsA1 VAL 160 HG23 -0.07 -0.03 -0.23 -0.04 0.95 0.59 1rfsA1 PHE 161 H -0.05 0.78 0.28 -0.55 8.34 8.80 1rfsA1 PHE 161 HA 0.01 0.35 0.98 -0.75 4.62 5.21 1rfsA1 PHE 161 HB2 -0.03 0.03 0.04 -0.04 3.15 3.15 1rfsA1 PHE 161 HB3 -0.01 -0.08 -0.01 -0.04 3.06 2.92 1rfsA1 PHE 161 HD2 -0.05 0.14 -0.12 -0.04 7.28 7.22 1rfsA1 PHE 161 HE2 -0.13 0.01 -0.26 -0.04 7.38 6.97 1rfsA1 PHE 161 HZ -0.18 0.01 -0.33 -0.04 7.32 6.78 1rfsA1 VAL 162 H 0.28 0.49 0.28 -0.55 8.24 8.74 1rfsA1 VAL 162 HA 0.11 0.21 0.77 -0.75 4.13 4.47 1rfsA1 VAL 162 HB 0.10 -0.03 -0.20 -0.04 2.12 1.95 1rfsA1 VAL 162 HG13 0.11 -0.02 -0.08 -0.04 0.97 0.94 1rfsA1 VAL 162 HG23 0.04 0.03 -0.03 -0.04 0.95 0.95 1rfsA1 PRO 163 HA 0.19 0.02 0.51 -0.51 4.44 4.66 1rfsA1 PRO 163 HB2 0.11 -0.00 0.03 -0.04 2.28 2.37 1rfsA1 PRO 163 HB3 0.13 0.07 0.04 -0.04 2.02 2.22 1rfsA1 PRO 163 HG2 0.06 0.05 0.08 -0.04 2.03 2.18 1rfsA1 PRO 163 HG3 0.08 0.04 0.08 -0.04 2.03 2.18 1rfsA1 PRO 163 HD2 0.08 0.10 0.21 -0.04 3.68 4.02 1rfsA1 PRO 163 HD3 0.09 0.21 0.19 -0.04 3.65 4.09 1rfsA1 TRP 164 H 0.46 0.24 0.19 -0.55 7.97 8.32 1rfsA1 TRP 164 HE1 0.09 0.43 -0.44 -0.04 10.20 10.25 1rfsA1 TRP 164 HA 0.21 0.10 0.89 -0.75 4.62 5.07 1rfsA1 TRP 164 HB2 -0.12 -0.06 -0.19 -0.04 3.23 2.81 1rfsA1 TRP 164 HB3 0.43 0.09 0.05 -0.04 3.23 3.76 1rfsA1 TRP 164 HD1 0.07 0.04 -0.53 -0.04 7.22 6.76 1rfsA1 TRP 164 HE3 -0.54 0.01 -0.39 -0.04 7.59 6.62 1rfsA1 TRP 164 HZ2 0.23 0.06 0.04 -0.04 7.44 7.73 1rfsA1 TRP 164 HZ3 0.01 0.06 -0.00 -0.04 7.13 7.15 1rfsA1 TRP 164 HH2 -0.10 -0.02 -0.01 -0.04 7.19 7.03 1rfsA1 THR 165 H 0.02 0.15 0.11 -0.55 8.28 8.01 1rfsA1 THR 165 HA 0.00 0.23 0.95 -0.75 4.39 4.83 1rfsA1 THR 165 HB -0.03 0.06 0.12 -0.04 4.32 4.43 1rfsA1 THR 165 HG23 0.04 0.00 -0.19 -0.04 1.22 1.03 1rfsA1 GLU 166 H -0.26 -0.07 0.08 -0.55 8.60 7.81 1rfsA1 GLU 166 HA -0.02 0.15 0.63 -0.75 4.29 4.31 1rfsA1 GLU 166 HB2 -0.03 -0.04 0.16 -0.04 2.09 2.14 1rfsA1 GLU 166 HB3 -0.13 0.01 0.10 -0.04 1.99 1.92 1rfsA1 GLU 166 HG2 -0.79 -0.13 0.10 -0.04 2.34 1.49 1rfsA1 GLU 166 HG3 -0.39 0.12 -0.06 -0.04 2.34 1.97 1rfsA1 THR 167 H 0.09 0.06 0.09 -0.55 8.28 7.97 1rfsA1 THR 167 HA 0.09 0.09 0.27 -0.75 4.39 4.09 1rfsA1 THR 167 HB 0.16 -0.06 -0.03 -0.04 4.32 4.34 1rfsA1 THR 167 HG23 0.10 0.04 -0.37 -0.04 1.22 0.95 1rfsA1 ASP 168 H 0.06 0.68 0.12 -0.55 8.40 8.71 1rfsA1 ASP 168 HA 0.03 0.08 0.53 -0.75 4.63 4.52 1rfsA1 ASP 168 HB2 -0.08 0.07 -0.05 -0.04 2.71 2.61 1rfsA1 ASP 168 HB3 -0.01 -0.07 0.15 -0.04 2.70 2.74 1rfsA1 PHE 169 H 0.35 0.29 0.16 -0.55 8.34 8.59 1rfsA1 PHE 169 HA 0.10 0.08 0.19 -0.75 4.62 4.23 1rfsA1 PHE 169 HB2 0.09 0.02 0.07 -0.04 3.15 3.28 1rfsA1 PHE 169 HB3 0.28 0.07 0.09 -0.04 3.06 3.46 1rfsA1 PHE 169 HD2 -0.27 0.02 -0.08 -0.04 7.28 6.91 1rfsA1 PHE 169 HE2 -0.69 0.02 -0.06 -0.04 7.38 6.61 1rfsA1 PHE 169 HZ -1.16 0.04 -0.04 -0.04 7.32 6.12 1rfsA1 ARG 170 H -0.63 0.02 -0.56 -0.55 8.46 6.74 1rfsA1 ARG 170 HA -0.31 0.16 0.54 -0.75 4.34 3.98 1rfsA1 ARG 170 HB2 -0.33 -0.01 -0.04 -0.04 1.90 1.48 1rfsA1 ARG 170 HB3 -0.26 -0.00 0.02 -0.04 1.80 1.52 1rfsA1 ARG 170 HG2 -0.83 0.01 -0.06 -0.04 1.67 0.75 1rfsA1 ARG 170 HG3 -1.94 -0.09 -0.06 -0.04 1.67 -0.47 1rfsA1 ARG 170 HD2 -0.25 -0.15 -0.20 -0.04 3.22 2.57 1rfsA1 ARG 170 HD3 -0.49 0.28 -0.06 -0.04 3.22 2.91 1rfsA1 THR 171 H -0.08 0.23 -0.13 -0.55 8.28 7.75 1rfsA1 THR 171 HA -0.01 0.28 0.95 -0.75 4.39 4.85 1rfsA1 THR 171 HB 0.00 0.04 0.06 -0.04 4.32 4.38 1rfsA1 THR 171 HG23 -0.02 -0.01 -0.23 -0.04 1.22 0.92 1rfsA1 GLY 172 H 0.01 0.47 0.14 -0.55 8.43 8.51 1rfsA1 GLY 172 HA2 0.05 -0.00 0.26 -0.51 4.01 3.81 1rfsA1 GLY 172 HA3 0.03 0.15 0.54 -0.51 4.01 4.22 1rfsA1 GLU 173 H 0.01 -0.04 -0.41 -0.55 8.60 7.62 1rfsA1 GLU 173 HA 0.01 0.12 0.54 -0.75 4.29 4.21 1rfsA1 GLU 173 HB2 0.03 -0.06 -0.01 -0.04 2.09 2.00 1rfsA1 GLU 173 HB3 0.02 0.06 0.07 -0.04 1.99 2.10 1rfsA1 GLU 173 HG2 0.02 0.02 -0.10 -0.04 2.34 2.23 1rfsA1 GLU 173 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 1rfsA1 ALA 174 H -0.01 0.10 0.13 -0.55 8.40 8.07 1rfsA1 ALA 174 HA -0.05 0.06 0.39 -0.75 4.34 3.98 1rfsA1 ALA 174 HB3 -0.06 0.04 0.04 -0.04 1.41 1.38 1rfsA1 PRO 175 HA -0.89 -0.02 0.52 -0.51 4.44 3.53 1rfsA1 PRO 175 HB2 -2.59 -0.12 0.04 -0.04 2.28 -0.43 1rfsA1 PRO 175 HB3 -1.29 0.06 0.03 -0.04 2.02 0.77 1rfsA1 PRO 175 HG2 -0.50 0.03 0.06 -0.04 2.03 1.58 1rfsA1 PRO 175 HG3 -0.24 0.06 -0.14 -0.04 2.03 1.67 1rfsA1 PRO 175 HD2 -0.16 0.11 0.05 -0.04 3.68 3.64 1rfsA1 PRO 175 HD3 -0.09 0.23 -0.13 -0.04 3.65 3.62 1rfsA1 TRP 176 H -0.37 0.14 0.19 -0.55 7.97 7.39 1rfsA1 TRP 176 HE1 0.22 0.42 -0.06 -0.04 10.20 10.74 1rfsA1 TRP 176 HA -0.12 0.14 0.46 -0.75 4.62 4.35 1rfsA1 TRP 176 HB2 0.04 0.03 0.08 -0.04 3.23 3.33 1rfsA1 TRP 176 HB3 0.01 0.04 0.11 -0.04 3.23 3.35 1rfsA1 TRP 176 HD1 0.21 -0.02 0.08 -0.04 7.22 7.45 1rfsA1 TRP 176 HE3 0.13 -0.01 -0.34 -0.04 7.59 7.33 1rfsA1 TRP 176 HZ2 -0.00 0.06 -0.00 -0.04 7.44 7.46 1rfsA1 TRP 176 HZ3 0.11 0.02 -0.04 -0.04 7.13 7.18 1rfsA1 TRP 176 HH2 0.04 0.03 -0.02 -0.04 7.19 7.20 1rfsA1 TRP 177 H -1.18 0.03 -0.15 -0.55 7.97 6.12 1rfsA1 TRP 177 HE1 -0.01 0.14 0.19 -0.04 10.20 10.49 1rfsA1 TRP 177 HA -0.46 0.17 0.56 -0.75 4.62 4.13 1rfsA1 TRP 177 HB2 -0.60 0.05 0.09 -0.04 3.23 2.73 1rfsA1 TRP 177 HB3 -1.92 -0.00 0.09 -0.04 3.23 1.36 1rfsA1 TRP 177 HD1 -0.21 -0.00 -0.15 -0.04 7.22 6.81 1rfsA1 TRP 177 HE3 -2.26 0.03 0.07 -0.04 7.59 5.38 1rfsA1 TRP 177 HZ2 -0.72 0.05 0.02 -0.04 7.44 6.75 1rfsA1 TRP 177 HZ3 -0.27 0.05 0.01 -0.04 7.13 6.88 1rfsA1 TRP 177 HH2 -0.54 -0.01 0.03 -0.04 7.19 6.63 1rfsA1 SER 178 H -0.89 0.14 -0.40 -0.55 8.46 6.77 1rfsA1 SER 178 HA -0.09 0.14 0.79 -0.75 4.49 4.57 1rfsA1 SER 178 HB2 -0.43 0.09 0.11 -0.04 3.95 3.68 1rfsA1 SER 178 HB3 -0.14 -0.04 0.20 -0.04 3.93 3.91 1rfsA1 ALA 179 H -0.11 0.10 -0.70 -0.55 8.40 7.15 1rfsA1 ALA 179 HA 0.01 0.09 0.10 -0.75 4.34 3.79 1rfsA1 ALA 179 HB3 -0.01 0.07 0.05 -0.04 1.41 1.47