============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 8 0.840 53.458 -26.399 56.208 -99.200 -91.000 TYR 9 0.840 47.768 -32.086 56.555 -99.200 -91.000 TRP 13 1.040 46.467 -27.879 49.392 -99.200 -91.000 TRP6 13 1.020 45.103 -29.569 50.346 -99.200 -91.000 HIS 35 0.900 58.925 -25.299 72.305 -99.200 -91.000 TYR 37 0.840 51.130 -25.766 64.921 -99.200 -91.000 TRP 40 1.040 43.357 -33.832 66.791 -99.200 -91.000 TRP6 40 1.020 45.261 -33.442 68.145 -99.200 -91.000 TRP 55 1.040 53.642 -23.052 69.710 -99.200 -91.000 TRP6 55 1.020 51.512 -22.422 68.878 -99.200 -91.000 PHE 59 1.000 53.930 -21.632 80.542 -99.200 -91.000 TYR 62 0.840 59.954 -23.625 77.939 -99.200 -91.000 TYR 77 0.840 40.370 -32.784 70.486 -99.200 -91.000 PHE 78 1.000 48.909 -25.960 70.339 -99.200 -91.000 PHE 85 1.000 61.769 -33.882 61.202 -99.200 -91.000 PHE 90 1.000 47.406 -35.737 65.662 -99.200 -91.000 HIS 92 0.900 42.347 -39.112 72.851 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2h62D1 ALA 6 HA -0.01 -0.13 0.21 -0.75 4.34 3.66 2h62D1 ALA 6 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.36 2h62D1 GLU 7 H -0.01 0.03 0.07 -0.55 8.60 8.14 2h62D1 GLU 7 HA -0.01 0.04 0.47 -0.75 4.29 4.04 2h62D1 GLU 7 HB2 -0.02 -0.01 0.09 -0.04 2.09 2.11 2h62D1 GLU 7 HB3 -0.03 -0.01 0.08 -0.04 1.99 2.00 2h62D1 GLU 7 HG2 -0.03 0.06 -0.36 -0.04 2.34 1.97 2h62D1 GLU 7 HG3 -0.02 -0.01 0.06 -0.04 2.34 2.32 2h62D1 THR 8 H -0.02 0.10 0.22 -0.55 8.28 8.04 2h62D1 THR 8 HA -0.02 0.22 0.86 -0.75 4.39 4.70 2h62D1 THR 8 HB -0.01 -0.05 0.10 -0.04 4.32 4.31 2h62D1 THR 8 HG23 -0.01 -0.01 -0.08 -0.04 1.22 1.07 2h62D1 ARG 9 H -0.03 0.33 0.18 -0.55 8.46 8.40 2h62D1 ARG 9 HA -0.09 0.10 0.74 -0.75 4.34 4.34 2h62D1 ARG 9 HB2 -0.04 0.09 -0.24 -0.04 1.90 1.67 2h62D1 ARG 9 HB3 -0.03 -0.01 -0.07 -0.04 1.80 1.66 2h62D1 ARG 9 HG2 -0.00 0.00 -0.37 -0.04 1.67 1.27 2h62D1 ARG 9 HG3 -0.05 -0.03 -0.45 -0.04 1.67 1.10 2h62D1 ARG 9 HD2 -0.05 0.02 -0.34 -0.04 3.22 2.82 2h62D1 ARG 9 HD3 -0.11 -0.08 -0.08 -0.04 3.22 2.90 2h62D1 GLU 10 H -0.29 0.19 0.19 -0.55 8.60 8.14 2h62D1 GLU 10 HA -0.08 0.31 0.97 -0.75 4.29 4.74 2h62D1 GLU 10 HB2 -0.41 -0.04 0.05 -0.04 2.09 1.65 2h62D1 GLU 10 HB3 -0.04 0.03 -0.03 -0.04 1.99 1.91 2h62D1 GLU 10 HG2 0.04 0.01 -0.03 -0.04 2.34 2.32 2h62D1 GLU 10 HG3 -0.03 -0.01 -0.37 -0.04 2.34 1.88 2h62D1 CYS 11 H 0.03 0.64 0.32 -0.55 8.50 8.94 2h62D1 CYS 11 HA -0.05 -0.05 1.02 -0.75 4.58 4.75 2h62D1 CYS 11 HB2 0.13 -0.01 -0.19 -0.04 2.97 2.86 2h62D1 CYS 11 HB3 0.09 0.11 -0.02 -0.04 2.97 3.11 2h62D1 ILE 12 H 0.20 0.04 0.11 -0.55 8.25 8.06 2h62D1 ILE 12 HA 0.23 0.15 0.66 -0.75 4.18 4.47 2h62D1 ILE 12 HB 0.09 0.02 -0.08 -0.04 1.89 1.87 2h62D1 ILE 12 HG12 0.25 -0.18 0.02 -0.04 1.49 1.55 2h62D1 ILE 12 HG13 0.08 0.08 -0.00 -0.04 1.21 1.32 2h62D1 ILE 12 HG23 0.08 0.04 -0.08 -0.04 0.93 0.92 2h62D1 ILE 12 HD13 0.01 0.01 0.00 -0.04 0.88 0.87 2h62D1 TYR 13 H 0.23 0.65 0.20 -0.55 8.29 8.82 2h62D1 TYR 13 HA 0.08 0.32 0.65 -0.75 4.56 4.85 2h62D1 TYR 13 HB2 0.09 -0.06 -0.40 -0.04 3.06 2.64 2h62D1 TYR 13 HB3 0.06 -0.12 -0.49 -0.04 2.98 2.40 2h62D1 TYR 13 HD2 0.06 -0.12 -0.31 -0.04 7.15 6.73 2h62D1 TYR 13 HE2 0.07 0.09 -0.19 -0.04 6.85 6.78 2h62D1 TYR 14 H -0.55 0.65 0.27 -0.55 8.29 8.11 2h62D1 TYR 14 HA -0.18 0.27 0.67 -0.75 4.56 4.57 2h62D1 TYR 14 HB2 -0.07 0.04 -0.18 -0.04 3.06 2.80 2h62D1 TYR 14 HB3 -0.11 -0.12 -0.09 -0.04 2.98 2.61 2h62D1 TYR 14 HD2 -0.02 -0.05 -0.25 -0.04 7.15 6.79 2h62D1 TYR 14 HE2 0.04 0.03 -0.10 -0.04 6.85 6.78 2h62D1 ASN 15 H -0.76 0.74 0.21 -0.55 8.53 8.18 2h62D1 ASN 15 HA -0.02 0.15 0.87 -0.75 4.76 5.01 2h62D1 ASN 15 HB2 -0.11 0.04 -0.17 -0.04 2.88 2.60 2h62D1 ASN 15 HB3 0.11 0.14 0.10 -0.04 2.79 3.10 2h62D1 ASN 15 HD21 0.14 0.06 -0.28 -0.04 7.03 6.91 2h62D1 ASN 15 HD22 0.24 0.06 -0.18 -0.04 7.74 7.82 2h62D1 ALA 16 H 0.19 0.66 0.26 -0.55 8.40 8.97 2h62D1 ALA 16 HA 0.40 0.06 0.54 -0.75 4.34 4.59 2h62D1 ALA 16 HB3 0.25 0.05 0.21 -0.04 1.41 1.89 2h62D1 ASN 17 H 0.09 0.13 -0.26 -0.55 8.53 7.94 2h62D1 ASN 17 HA -0.25 0.20 0.90 -0.75 4.76 4.86 2h62D1 ASN 17 HB2 0.02 0.04 0.03 -0.04 2.88 2.93 2h62D1 ASN 17 HB3 -0.05 -0.03 0.11 -0.04 2.79 2.78 2h62D1 ASN 17 HD21 -0.05 0.03 -0.02 -0.04 7.03 6.94 2h62D1 ASN 17 HD22 -0.08 -0.05 0.01 -0.04 7.74 7.58 2h62D1 TRP 18 H 0.25 0.42 -0.54 -0.55 7.97 7.56 2h62D1 TRP 18 HA 0.02 0.06 0.20 -0.75 4.62 4.15 2h62D1 TRP 18 HB2 0.01 0.38 -0.42 -0.04 3.23 3.15 2h62D1 TRP 18 HB3 -0.07 0.23 -0.02 -0.04 3.23 3.33 2h62D1 TRP 18 HD1 0.00 0.08 -0.22 -0.04 7.22 7.04 2h62D1 TRP 18 HE1 -0.00 -0.01 -0.00 -0.04 10.20 10.14 2h62D1 TRP 18 HE3 -0.14 0.46 0.24 -0.04 7.59 8.11 2h62D1 TRP 18 HZ2 0.01 -0.02 0.04 -0.04 7.44 7.43 2h62D1 TRP 18 HZ3 0.00 -0.00 0.14 -0.04 7.13 7.23 2h62D1 TRP 18 HH2 0.02 -0.01 0.06 -0.04 7.19 7.22 2h62D1 GLU 19 H -1.36 0.13 -0.22 -0.55 8.60 6.60 2h62D1 GLU 19 HA -0.18 0.11 0.42 -0.75 4.29 3.88 2h62D1 LEU 20 H -0.26 0.09 -0.04 -0.55 8.37 7.61 2h62D1 LEU 20 HA -0.07 0.06 0.33 -0.75 4.35 3.91 2h62D1 GLU 21 H -0.05 0.10 -1.07 -0.55 8.60 7.04 2h62D1 GLU 21 HA 0.02 0.16 0.90 -0.75 4.29 4.61 2h62D1 GLU 21 HB2 0.07 0.13 -0.06 -0.04 2.09 2.19 2h62D1 GLU 21 HB3 0.08 -0.05 -0.00 -0.04 1.99 1.97 2h62D1 GLU 21 HG2 0.04 -0.01 -0.05 -0.04 2.34 2.27 2h62D1 GLU 21 HG3 0.01 -0.06 -0.25 -0.04 2.34 1.99 2h62D1 ARG 22 H 0.02 0.54 0.03 -0.55 8.46 8.49 2h62D1 ARG 22 HA 0.09 -0.02 0.44 -0.75 4.34 4.09 2h62D1 THR 23 H 0.21 0.59 0.16 -0.55 8.28 8.69 2h62D1 THR 23 HA 0.10 0.11 0.70 -0.75 4.39 4.55 2h62D1 THR 23 HB 0.18 -0.11 0.09 -0.04 4.32 4.44 2h62D1 THR 23 HG23 0.12 0.05 -0.36 -0.04 1.22 0.98 2h62D1 ASN 24 H 0.09 0.10 0.10 -0.55 8.53 8.27 2h62D1 ASN 24 HA -0.01 0.05 0.47 -0.75 4.76 4.52 2h62D1 ASN 24 HB2 0.10 0.00 -0.13 -0.04 2.88 2.82 2h62D1 ASN 24 HB3 -0.01 0.04 0.13 -0.04 2.79 2.91 2h62D1 ASN 24 HD21 -0.10 0.02 0.03 -0.04 7.03 6.95 2h62D1 ASN 24 HD22 -0.21 0.00 -0.02 -0.04 7.74 7.47 2h62D1 GLN 25 H -0.34 0.10 0.21 -0.55 8.47 7.89 2h62D1 GLN 25 HA -0.23 0.22 0.68 -0.75 4.36 4.27 2h62D1 GLN 25 HB2 -2.17 -0.00 0.14 -0.04 2.15 0.08 2h62D1 GLN 25 HB3 -0.77 -0.03 0.15 -0.04 2.02 1.33 2h62D1 GLN 25 HG2 -0.74 -0.03 -0.17 -0.04 2.40 1.43 2h62D1 GLN 25 HG3 -0.93 0.10 0.10 -0.04 2.39 1.61 2h62D1 GLN 25 HE21 -0.12 -0.00 0.01 -0.04 6.97 6.82 2h62D1 GLN 25 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.64 2h62D1 SER 26 H -0.13 0.18 0.13 -0.55 8.46 8.09 2h62D1 SER 26 HA 0.04 0.28 0.56 -0.75 4.49 4.61 2h62D1 SER 26 HB2 0.12 0.04 0.18 -0.04 3.95 4.24 2h62D1 SER 26 HB3 0.11 0.06 -0.06 -0.04 3.93 3.99 2h62D1 GLY 27 H 0.15 0.54 0.30 -0.55 8.43 8.87 2h62D1 GLY 27 HA2 0.05 0.02 0.34 -0.51 4.01 3.91 2h62D1 GLY 27 HA3 0.08 0.10 0.69 -0.51 4.01 4.38 2h62D1 LEU 28 H 0.07 0.23 0.20 -0.55 8.37 8.32 2h62D1 LEU 28 HA 0.21 0.22 0.95 -0.75 4.35 4.98 2h62D1 LEU 28 HB2 0.09 0.01 -0.05 -0.04 1.64 1.64 2h62D1 LEU 28 HB3 0.08 -0.01 0.09 -0.04 1.64 1.75 2h62D1 LEU 28 HG 0.37 0.01 -0.05 -0.04 1.64 1.93 2h62D1 LEU 28 HD13 0.14 0.00 -0.06 -0.04 0.93 0.96 2h62D1 LEU 28 HD23 0.11 -0.01 -0.32 -0.04 0.89 0.63 2h62D1 GLU 29 H 0.20 0.62 0.23 -0.55 8.60 9.10 2h62D1 GLU 29 HA 0.02 0.20 0.94 -0.75 4.29 4.70 2h62D1 GLU 29 HB2 0.18 0.04 -0.16 -0.04 2.09 2.11 2h62D1 GLU 29 HB3 0.19 -0.08 -0.02 -0.04 1.99 2.03 2h62D1 GLU 29 HG2 0.09 0.05 -0.42 -0.04 2.34 2.01 2h62D1 GLU 29 HG3 0.01 0.06 0.02 -0.04 2.34 2.39 2h62D1 ARG 30 H 0.03 0.19 0.12 -0.55 8.46 8.25 2h62D1 ARG 30 HA 0.02 0.10 0.83 -0.75 4.34 4.54 2h62D1 ARG 30 HB2 0.03 -0.05 0.09 -0.04 1.90 1.93 2h62D1 ARG 30 HB3 0.02 -0.00 0.12 -0.04 1.80 1.89 2h62D1 ARG 30 HG2 0.01 0.20 -0.03 -0.04 1.67 1.81 2h62D1 ARG 30 HG3 0.01 -0.05 0.05 -0.04 1.67 1.64 2h62D1 ARG 30 HD2 0.01 -0.00 -0.01 -0.04 3.22 3.18 2h62D1 ARG 30 HD3 0.02 -0.04 -0.00 -0.04 3.22 3.15 2h62D1 CYS 31 H 0.01 0.68 0.36 -0.55 8.50 9.00 2h62D1 CYS 31 HA 0.04 0.11 0.63 -0.75 4.58 4.61 2h62D1 CYS 31 HB2 0.01 -0.03 -0.05 -0.04 2.97 2.86 2h62D1 CYS 31 HB3 0.05 -0.01 -0.02 -0.04 2.97 2.95 2h62D1 GLU 32 H 0.02 0.21 0.16 -0.55 8.60 8.45 2h62D1 GLU 32 HA 0.00 0.17 0.85 -0.75 4.29 4.56 2h62D1 GLU 32 HB2 0.00 0.02 -0.01 -0.04 2.09 2.06 2h62D1 GLU 32 HB3 0.01 0.05 -0.02 -0.04 1.99 1.98 2h62D1 GLU 32 HG2 0.02 -0.02 0.06 -0.04 2.34 2.36 2h62D1 GLU 32 HG3 0.01 -0.03 0.10 -0.04 2.34 2.39 2h62D1 GLY 33 H -0.00 0.27 0.13 -0.55 8.43 8.27 2h62D1 GLY 33 HA2 -0.01 0.11 0.86 -0.51 4.01 4.46 2h62D1 GLY 33 HA3 -0.01 0.11 0.26 -0.51 4.01 3.86 2h62D1 GLU 34 H -0.00 0.06 0.14 -0.55 8.60 8.25 2h62D1 GLU 34 HA -0.00 0.09 0.51 -0.75 4.29 4.14 2h62D1 GLU 34 HB2 0.00 0.02 0.07 -0.04 2.09 2.14 2h62D1 GLU 34 HB3 0.00 -0.01 0.15 -0.04 1.99 2.09 2h62D1 GLU 34 HG2 -0.00 0.03 0.03 -0.04 2.34 2.35 2h62D1 GLU 34 HG3 -0.01 -0.05 0.06 -0.04 2.34 2.31 2h62D1 GLN 35 H -0.00 0.09 0.16 -0.55 8.47 8.17 2h62D1 GLN 35 HA -0.00 0.09 0.44 -0.75 4.36 4.13 2h62D1 ASP 36 H -0.01 0.14 0.17 -0.55 8.40 8.15 2h62D1 ASP 36 HA -0.01 0.01 0.32 -0.75 4.63 4.19 2h62D1 LYS 37 H -0.00 0.34 -0.75 -0.55 8.42 7.45 2h62D1 LYS 37 HA 0.02 0.05 0.72 -0.75 4.32 4.36 2h62D1 LYS 37 HB2 0.00 0.15 0.05 -0.04 1.87 2.03 2h62D1 LYS 37 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 2h62D1 LYS 37 HG2 0.01 0.22 -0.19 -0.04 1.46 1.47 2h62D1 LYS 37 HG3 0.01 -0.13 -0.01 -0.04 1.46 1.30 2h62D1 LYS 37 HD2 0.06 -0.04 0.03 -0.04 1.69 1.70 2h62D1 LYS 37 HD3 0.05 0.03 -0.02 -0.04 1.68 1.71 2h62D1 LYS 37 HE2 0.03 0.04 -0.04 -0.04 2.99 2.98 2h62D1 LYS 37 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.94 2h62D1 ARG 38 H 0.01 0.05 0.14 -0.55 8.46 8.10 2h62D1 ARG 38 HA -0.10 0.10 0.39 -0.75 4.34 3.97 2h62D1 ARG 38 HB2 -0.00 -0.11 -0.01 -0.04 1.90 1.74 2h62D1 ARG 38 HB3 -0.19 0.04 0.02 -0.04 1.80 1.63 2h62D1 ARG 38 HG2 -0.15 0.07 -0.00 -0.04 1.67 1.55 2h62D1 ARG 38 HG3 -0.19 -0.01 0.05 -0.04 1.67 1.48 2h62D1 ARG 38 HD2 -0.44 -0.05 -0.03 -0.04 3.22 2.66 2h62D1 ARG 38 HD3 -0.20 0.03 0.01 -0.04 3.22 3.02 2h62D1 LEU 39 H -0.21 0.20 0.10 -0.55 8.37 7.92 2h62D1 LEU 39 HA -0.14 0.13 0.82 -0.75 4.35 4.41 2h62D1 LEU 39 HB2 -0.06 -0.03 -0.07 -0.04 1.64 1.43 2h62D1 LEU 39 HB3 -0.02 -0.00 -0.09 -0.04 1.64 1.48 2h62D1 LEU 39 HG -0.05 0.11 -0.46 -0.04 1.64 1.19 2h62D1 LEU 39 HD13 -0.05 -0.02 -0.17 -0.04 0.93 0.65 2h62D1 LEU 39 HD23 -0.01 -0.02 -0.27 -0.04 0.89 0.54 2h62D1 HIS 40 H 0.12 0.47 0.20 -0.55 8.41 8.66 2h62D1 HIS 40 HA 0.12 0.18 1.12 -0.75 4.63 5.31 2h62D1 HIS 40 HB2 0.44 0.07 -0.08 -0.04 3.26 3.64 2h62D1 HIS 40 HB3 0.21 0.11 0.18 -0.04 3.20 3.66 2h62D1 HIS 40 HD2 0.36 0.30 -0.51 -0.04 6.97 7.07 2h62D1 HIS 40 HE1 0.29 -0.07 -0.30 -0.04 7.75 7.63 2h62D1 CYS 41 H 0.22 0.50 0.39 -0.55 8.50 9.07 2h62D1 CYS 41 HA 0.26 0.23 0.98 -0.75 4.58 5.30 2h62D1 CYS 41 HB2 0.06 -0.03 -0.02 -0.04 2.97 2.95 2h62D1 CYS 41 HB3 0.06 0.03 0.14 -0.04 2.97 3.16 2h62D1 TYR 42 H -0.01 0.52 0.37 -0.55 8.29 8.62 2h62D1 TYR 42 HA -0.30 0.21 0.94 -0.75 4.56 4.65 2h62D1 TYR 42 HB2 -0.94 0.13 0.12 -0.04 3.06 2.32 2h62D1 TYR 42 HB3 -0.29 -0.07 -0.34 -0.04 2.98 2.23 2h62D1 TYR 42 HD2 0.15 0.06 -0.46 -0.04 7.15 6.86 2h62D1 TYR 42 HE2 0.26 0.01 -0.29 -0.04 6.85 6.79 2h62D1 ALA 43 H -0.31 0.56 0.40 -0.55 8.40 8.50 2h62D1 ALA 43 HA -0.30 0.26 0.98 -0.75 4.34 4.53 2h62D1 ALA 43 HB3 -0.22 0.00 -0.05 -0.04 1.41 1.10 2h62D1 SER 44 H 0.03 0.55 0.38 -0.55 8.46 8.87 2h62D1 SER 44 HA -0.02 0.30 0.77 -0.75 4.49 4.78 2h62D1 SER 44 HB2 0.11 0.07 0.11 -0.04 3.95 4.19 2h62D1 SER 44 HB3 0.33 0.02 -0.03 -0.04 3.93 4.21 2h62D1 TRP 45 H -0.32 0.50 0.25 -0.55 7.97 7.86 2h62D1 TRP 45 HA -0.01 0.08 0.79 -0.75 4.62 4.73 2h62D1 TRP 45 HB2 -0.04 0.08 -0.22 -0.04 3.23 3.01 2h62D1 TRP 45 HB3 -0.31 0.01 -0.38 -0.04 3.23 2.52 2h62D1 TRP 45 HD1 -0.10 0.13 -0.52 -0.04 7.22 6.69 2h62D1 TRP 45 HE1 -0.58 0.01 -0.23 -0.04 10.20 9.36 2h62D1 TRP 45 HE3 -0.74 -0.11 -0.57 -0.04 7.59 6.13 2h62D1 TRP 45 HZ2 0.01 -0.01 -0.29 -0.04 7.44 7.11 2h62D1 TRP 45 HZ3 -0.45 0.05 -0.37 -0.04 7.13 6.32 2h62D1 TRP 45 HH2 0.03 0.07 -0.20 -0.04 7.19 7.04 2h62D1 ARG 46 H 0.26 0.74 0.38 -0.55 8.46 9.29 2h62D1 ARG 46 HA 0.15 0.17 0.94 -0.75 4.34 4.84 2h62D1 ARG 46 HB2 0.12 -0.00 0.17 -0.04 1.90 2.15 2h62D1 ARG 46 HB3 0.10 -0.01 0.07 -0.04 1.80 1.92 2h62D1 ARG 46 HG2 0.04 0.25 0.15 -0.04 1.67 2.07 2h62D1 ARG 46 HG3 0.07 -0.07 -0.06 -0.04 1.67 1.57 2h62D1 ARG 46 HD2 0.06 -0.03 0.01 -0.04 3.22 3.22 2h62D1 ARG 46 HD3 0.05 0.00 0.04 -0.04 3.22 3.27 2h62D1 ASN 47 H 0.24 0.26 -0.01 -0.55 8.53 8.48 2h62D1 ASN 47 HA 0.12 0.27 0.70 -0.75 4.76 5.09 2h62D1 ASN 47 HB2 -0.13 -0.01 -0.19 -0.04 2.88 2.51 2h62D1 ASN 47 HB3 0.05 0.03 0.14 -0.04 2.79 2.97 2h62D1 ASN 47 HD21 -0.14 0.03 -0.10 -0.04 7.03 6.78 2h62D1 ASN 47 HD22 -0.20 0.02 -0.05 -0.04 7.74 7.47 2h62D1 SER 48 H 0.08 0.42 -0.04 -0.55 8.46 8.37 2h62D1 SER 48 HA 0.06 0.12 0.89 -0.75 4.49 4.80 2h62D1 SER 49 H 0.04 0.20 0.14 -0.55 8.46 8.29 2h62D1 SER 49 HA 0.02 0.05 0.33 -0.75 4.49 4.13 2h62D1 SER 49 HB2 0.02 -0.03 -0.11 -0.04 3.95 3.79 2h62D1 SER 49 HB3 0.02 0.23 0.14 -0.04 3.93 4.28 2h62D1 GLY 50 H 0.02 0.12 -0.24 -0.55 8.43 7.78 2h62D1 GLY 50 HA2 -0.01 0.01 0.21 -0.51 4.01 3.70 2h62D1 GLY 50 HA3 -0.00 0.09 0.31 -0.51 4.01 3.90 2h62D1 THR 51 H 0.02 0.30 -1.10 -0.55 8.28 6.95 2h62D1 THR 51 HA -0.00 0.09 0.71 -0.75 4.39 4.43 2h62D1 ILE 52 H -0.02 0.17 0.13 -0.55 8.25 7.99 2h62D1 ILE 52 HA 0.11 0.15 0.60 -0.75 4.18 4.28 2h62D1 ILE 52 HB -0.07 -0.01 0.13 -0.04 1.89 1.90 2h62D1 ILE 52 HG12 -0.03 -0.01 -0.09 -0.04 1.49 1.32 2h62D1 ILE 52 HG13 -0.07 0.06 -0.02 -0.04 1.21 1.14 2h62D1 ILE 52 HG23 -0.03 -0.02 -0.26 -0.04 0.93 0.58 2h62D1 ILE 52 HD13 -0.24 -0.00 -0.03 -0.04 0.88 0.56 2h62D1 GLU 53 H 0.20 0.92 0.37 -0.55 8.60 9.55 2h62D1 GLU 53 HA 0.09 0.15 0.88 -0.75 4.29 4.66 2h62D1 GLU 53 HB2 0.09 0.06 -0.02 -0.04 2.09 2.19 2h62D1 GLU 53 HB3 0.13 -0.14 0.24 -0.04 1.99 2.18 2h62D1 GLU 53 HG2 0.11 0.07 -0.02 -0.04 2.34 2.46 2h62D1 GLU 53 HG3 0.09 -0.00 -0.00 -0.04 2.34 2.38 2h62D1 LEU 54 H 0.06 0.20 0.07 -0.55 8.37 8.16 2h62D1 LEU 54 HA 0.14 0.02 0.49 -0.75 4.35 4.25 2h62D1 LEU 54 HB2 -0.10 0.02 0.06 -0.04 1.64 1.57 2h62D1 LEU 54 HB3 -0.27 -0.00 0.09 -0.04 1.64 1.42 2h62D1 LEU 54 HG -0.25 -0.01 -0.33 -0.04 1.64 1.01 2h62D1 LEU 54 HD13 -0.00 0.02 -0.08 -0.04 0.93 0.83 2h62D1 LEU 54 HD23 -1.06 0.00 -0.10 -0.04 0.89 -0.30 2h62D1 VAL 55 H 0.17 0.56 0.53 -0.55 8.24 8.96 2h62D1 VAL 55 HA 0.20 0.12 0.90 -0.75 4.13 4.61 2h62D1 VAL 55 HB 0.15 0.01 -0.07 -0.04 2.12 2.16 2h62D1 VAL 55 HG13 0.12 -0.01 -0.12 -0.04 0.97 0.92 2h62D1 VAL 55 HG23 0.13 0.01 -0.05 -0.04 0.95 0.99 2h62D1 LYS 56 H 0.15 0.39 0.30 -0.55 8.42 8.71 2h62D1 LYS 56 HA 0.18 0.24 0.70 -0.75 4.32 4.68 2h62D1 LYS 56 HB2 0.32 -0.07 -0.06 -0.04 1.87 2.02 2h62D1 LYS 56 HB3 0.20 0.10 0.03 -0.04 1.79 2.08 2h62D1 LYS 56 HG2 0.13 0.01 0.09 -0.04 1.46 1.65 2h62D1 LYS 56 HG3 0.17 -0.12 -0.47 -0.04 1.46 1.00 2h62D1 LYS 56 HD2 0.18 -0.03 -0.10 -0.04 1.69 1.70 2h62D1 LYS 56 HD3 0.27 0.04 -0.08 -0.04 1.68 1.87 2h62D1 LYS 56 HE2 0.13 0.01 -0.06 -0.04 2.99 3.03 2h62D1 LYS 56 HE3 0.14 0.04 -0.03 -0.04 2.99 3.10 2h62D1 LYS 57 H -0.11 0.66 0.38 -0.55 8.42 8.79 2h62D1 LYS 57 HA -0.57 0.31 0.90 -0.75 4.32 4.21 2h62D1 LYS 57 HB2 -0.02 -0.15 -0.15 -0.04 1.87 1.51 2h62D1 LYS 57 HB3 -0.09 0.16 -0.08 -0.04 1.79 1.74 2h62D1 LYS 57 HG2 -0.13 0.06 0.13 -0.04 1.46 1.47 2h62D1 LYS 57 HG3 -0.07 -0.12 -0.32 -0.04 1.46 0.91 2h62D1 LYS 57 HD2 -0.01 -0.08 -0.17 -0.04 1.69 1.39 2h62D1 LYS 57 HD3 0.01 -0.00 -0.14 -0.04 1.68 1.50 2h62D1 LYS 57 HE2 0.14 0.03 -0.08 -0.04 2.99 3.04 2h62D1 LYS 57 HE3 0.09 -0.13 -0.09 -0.04 2.99 2.82 2h62D1 GLY 58 H -0.55 0.41 0.36 -0.55 8.43 8.11 2h62D1 GLY 58 HA2 0.18 0.09 0.31 -0.51 4.01 4.08 2h62D1 GLY 58 HA3 0.26 0.07 0.54 -0.51 4.01 4.37 2h62D1 CYS 59 H 0.31 0.10 0.10 -0.55 8.50 8.47 2h62D1 CYS 59 HA 0.27 0.20 0.72 -0.75 4.58 5.02 2h62D1 CYS 59 HB2 0.20 -0.01 -0.00 -0.04 2.97 3.11 2h62D1 CYS 59 HB3 0.17 0.02 -0.02 -0.04 2.97 3.10 2h62D1 TRP 60 H 0.40 0.64 0.15 -0.55 7.97 8.61 2h62D1 TRP 60 HA 0.13 0.07 0.62 -0.75 4.62 4.69 2h62D1 TRP 60 HB2 0.36 0.03 -0.52 -0.04 3.23 3.06 2h62D1 TRP 60 HB3 0.28 -0.06 -0.31 -0.04 3.23 3.09 2h62D1 TRP 60 HD1 0.19 0.01 -0.29 -0.04 7.22 7.09 2h62D1 TRP 60 HE1 0.02 -0.08 -0.14 -0.04 10.20 9.96 2h62D1 TRP 60 HE3 -0.60 0.07 -0.14 -0.04 7.59 6.87 2h62D1 TRP 60 HZ2 -0.25 -0.03 -0.09 -0.04 7.44 7.04 2h62D1 TRP 60 HZ3 -0.43 -0.00 -0.10 -0.04 7.13 6.56 2h62D1 TRP 60 HH2 -0.40 -0.01 -0.08 -0.04 7.19 6.66 2h62D1 LEU 61 H -0.40 0.12 0.04 -0.55 8.37 7.59 2h62D1 LEU 61 HA 0.03 0.07 0.46 -0.75 4.35 4.15 2h62D1 LEU 61 HB2 -0.25 0.02 0.03 -0.04 1.64 1.40 2h62D1 LEU 61 HB3 -0.06 0.01 0.09 -0.04 1.64 1.64 2h62D1 LEU 61 HG -0.14 -0.04 0.03 -0.04 1.64 1.45 2h62D1 LEU 61 HD13 -0.12 0.00 0.02 -0.04 0.93 0.79 2h62D1 LEU 61 HD23 -0.03 0.00 0.06 -0.04 0.89 0.88 2h62D1 ASP 62 H 0.06 0.16 0.15 -0.55 8.40 8.22 2h62D1 ASP 62 HA 0.36 -0.05 0.22 -0.75 4.63 4.41 2h62D1 ASP 62 HB2 0.08 0.17 0.17 -0.04 2.71 3.09 2h62D1 ASP 62 HB3 0.12 -0.02 0.12 -0.04 2.70 2.88 2h62D1 ASP 63 H 0.70 0.15 0.01 -0.55 8.40 8.71 2h62D1 ASP 63 HA 0.10 0.08 0.65 -0.75 4.63 4.70 2h62D1 ASP 63 HB2 0.30 0.25 -0.25 -0.04 2.71 2.97 2h62D1 ASP 63 HB3 0.35 -0.01 -0.01 -0.04 2.70 3.00 2h62D1 PHE 64 H -0.05 0.23 0.11 -0.55 8.34 8.08 2h62D1 PHE 64 HA -2.22 0.03 0.30 -0.75 4.62 1.97 2h62D1 PHE 64 HB2 -0.48 0.06 0.12 -0.04 3.15 2.80 2h62D1 PHE 64 HB3 -0.42 0.02 0.13 -0.04 3.06 2.74 2h62D1 PHE 64 HD2 -0.11 0.01 -0.08 -0.04 7.28 7.05 2h62D1 PHE 64 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.30 2h62D1 PHE 64 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 2h62D1 ASN 65 H -0.76 0.04 -0.44 -0.55 8.53 6.82 2h62D1 ASN 65 HA -0.32 0.10 0.37 -0.75 4.76 4.16 2h62D1 ASN 65 HB2 -0.26 -0.02 -0.06 -0.04 2.88 2.50 2h62D1 ASN 65 HB3 -0.18 0.05 0.04 -0.04 2.79 2.66 2h62D1 ASN 65 HD21 -0.55 0.02 -0.01 -0.04 7.03 6.44 2h62D1 ASN 65 HD22 -0.47 -0.03 -0.03 -0.04 7.74 7.17 2h62D1 CYS 66 H -0.26 0.55 -0.35 -0.55 8.50 7.89 2h62D1 CYS 66 HA -0.12 0.31 0.81 -0.75 4.58 4.83 2h62D1 CYS 66 HB2 -1.29 -0.03 -0.21 -0.04 2.97 1.40 2h62D1 CYS 66 HB3 -0.29 -0.05 -0.23 -0.04 2.97 2.36 2h62D1 TYR 67 H 0.07 0.25 -0.15 -0.55 8.29 7.91 2h62D1 TYR 67 HA 0.19 -0.08 0.31 -0.75 4.56 4.23 2h62D1 TYR 67 HB2 0.13 0.18 0.15 -0.04 3.06 3.47 2h62D1 TYR 67 HB3 0.11 0.00 -0.02 -0.04 2.98 3.04 2h62D1 TYR 67 HD2 0.20 0.02 -0.08 -0.04 7.15 7.25 2h62D1 TYR 67 HE2 0.25 -0.06 -0.11 -0.04 6.85 6.89 2h62D1 ASP 68 H 0.17 0.07 0.19 -0.55 8.40 8.28 2h62D1 ASP 68 HA 0.08 0.03 0.38 -0.75 4.63 4.37 2h62D1 ASP 68 HB2 0.11 0.17 -0.15 -0.04 2.71 2.79 2h62D1 ASP 68 HB3 0.07 -0.02 0.18 -0.04 2.70 2.88 2h62D1 ARG 69 H 0.10 0.26 -0.15 -0.55 8.46 8.12 2h62D1 ARG 69 HA 0.05 0.09 0.96 -0.75 4.34 4.69 2h62D1 ARG 69 HB2 0.03 -0.01 0.26 -0.04 1.90 2.14 2h62D1 ARG 69 HB3 0.03 0.08 0.19 -0.04 1.80 2.05 2h62D1 ARG 69 HG2 0.04 -0.07 -0.01 -0.04 1.67 1.59 2h62D1 ARG 69 HG3 0.07 0.28 -0.34 -0.04 1.67 1.64 2h62D1 ARG 69 HD2 -0.01 -0.04 0.02 -0.04 3.22 3.15 2h62D1 ARG 69 HD3 -0.00 -0.00 0.15 -0.04 3.22 3.32 2h62D1 GLN 70 H 0.04 0.15 0.14 -0.55 8.47 8.25 2h62D1 GLN 70 HA 0.04 0.14 0.64 -0.75 4.36 4.43 2h62D1 GLN 70 HB2 0.03 -0.02 0.09 -0.04 2.15 2.20 2h62D1 GLN 70 HB3 0.03 0.00 -0.03 -0.04 2.02 1.98 2h62D1 GLN 70 HG2 0.03 0.02 -0.05 -0.04 2.40 2.36 2h62D1 GLN 70 HG3 0.03 -0.01 0.01 -0.04 2.39 2.37 2h62D1 GLN 70 HE21 0.03 -0.10 0.09 -0.04 6.97 6.95 2h62D1 GLN 70 HE22 0.03 0.00 0.06 -0.04 7.69 7.74 2h62D1 GLU 71 H 0.03 0.01 0.01 -0.55 8.60 8.10 2h62D1 GLU 71 HA 0.02 0.26 0.86 -0.75 4.29 4.66 2h62D1 GLU 71 HB2 0.02 -0.04 0.01 -0.04 2.09 2.03 2h62D1 GLU 71 HB3 0.02 0.03 -0.14 -0.04 1.99 1.86 2h62D1 GLU 71 HG2 0.00 0.00 -0.07 -0.04 2.34 2.24 2h62D1 GLU 71 HG3 0.00 0.07 -0.05 -0.04 2.34 2.33 2h62D1 CYS 72 H 0.02 0.27 0.07 -0.55 8.50 8.32 2h62D1 CYS 72 HA -0.00 0.20 0.61 -0.75 4.58 4.63 2h62D1 CYS 72 HB2 0.02 0.26 -0.01 -0.04 2.97 3.20 2h62D1 CYS 72 HB3 0.08 0.02 0.26 -0.04 2.97 3.29 2h62D1 VAL 73 H 0.03 0.32 0.05 -0.55 8.24 8.09 2h62D1 VAL 73 HA 0.16 0.22 0.95 -0.75 4.13 4.71 2h62D1 VAL 73 HB 0.05 0.01 0.01 -0.04 2.12 2.15 2h62D1 VAL 73 HG13 0.07 0.04 -0.30 -0.04 0.97 0.74 2h62D1 VAL 73 HG23 0.04 -0.02 -0.33 -0.04 0.95 0.60 2h62D1 ALA 74 H 0.36 0.55 0.29 -0.55 8.40 9.05 2h62D1 ALA 74 HA 0.08 0.33 0.61 -0.75 4.34 4.60 2h62D1 ALA 74 HB3 0.24 -0.06 0.16 -0.04 1.41 1.71 2h62D1 THR 75 H 0.04 0.19 0.27 -0.55 8.28 8.24 2h62D1 THR 75 HA 0.04 0.22 0.92 -0.75 4.39 4.82 2h62D1 THR 75 HB 0.01 -0.05 0.25 -0.04 4.32 4.50 2h62D1 THR 75 HG23 0.02 0.05 0.02 -0.04 1.22 1.27 2h62D1 GLU 76 H 0.03 0.18 -0.21 -0.55 8.60 8.05 2h62D1 GLU 76 HA -0.02 0.14 0.95 -0.75 4.29 4.60 2h62D1 GLU 76 HB2 -0.08 -0.02 -0.07 -0.04 2.09 1.88 2h62D1 GLU 76 HB3 -0.16 -0.00 0.02 -0.04 1.99 1.80 2h62D1 GLU 76 HG2 -0.10 -0.06 -0.13 -0.04 2.34 2.00 2h62D1 GLU 76 HG3 -0.06 0.05 0.08 -0.04 2.34 2.36 2h62D1 GLU 77 H -0.01 0.12 0.06 -0.55 8.60 8.23 2h62D1 GLU 77 HA 0.05 0.09 0.34 -0.75 4.29 4.01 2h62D1 ASN 78 H -0.05 0.06 -0.14 -0.55 8.53 7.86 2h62D1 ASN 78 HA -0.03 0.25 0.78 -0.75 4.76 5.01 2h62D1 PRO 79 HA -0.20 0.13 0.68 -0.51 4.44 4.54 2h62D1 PRO 79 HB2 -0.35 0.01 -0.02 -0.04 2.28 1.88 2h62D1 PRO 79 HB3 -0.26 0.00 -0.01 -0.04 2.02 1.70 2h62D1 PRO 79 HG2 -1.35 -0.04 -0.31 -0.04 2.03 0.29 2h62D1 PRO 79 HG3 -0.61 0.01 -0.06 -0.04 2.03 1.33 2h62D1 PRO 79 HD2 -0.70 0.19 -0.03 -0.04 3.68 3.10 2h62D1 PRO 79 HD3 -0.28 0.13 -0.47 -0.04 3.65 3.00 2h62D1 GLN 80 H -0.17 0.14 0.14 -0.55 8.47 8.03 2h62D1 GLN 80 HA -0.09 0.15 0.60 -0.75 4.36 4.27 2h62D1 GLN 80 HB2 -0.05 0.01 0.09 -0.04 2.15 2.16 2h62D1 GLN 80 HB3 -0.06 0.02 0.08 -0.04 2.02 2.01 2h62D1 GLN 80 HG2 -0.10 -0.07 0.12 -0.04 2.40 2.31 2h62D1 GLN 80 HG3 -0.08 0.04 -0.13 -0.04 2.39 2.18 2h62D1 GLN 80 HE21 -0.04 0.01 0.00 -0.04 6.97 6.90 2h62D1 GLN 80 HE22 -0.07 -0.01 0.02 -0.04 7.69 7.60 2h62D1 VAL 81 H -0.26 0.06 -0.16 -0.55 8.24 7.34 2h62D1 VAL 81 HA -0.13 0.19 0.73 -0.75 4.13 4.17 2h62D1 VAL 81 HB -0.12 -0.06 0.07 -0.04 2.12 1.98 2h62D1 VAL 81 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.79 2h62D1 VAL 81 HG23 -0.04 -0.01 -0.22 -0.04 0.95 0.63 2h62D1 TYR 82 H -0.30 0.57 0.24 -0.55 8.29 8.26 2h62D1 TYR 82 HA -0.47 0.06 0.58 -0.75 4.56 3.97 2h62D1 TYR 82 HB2 -2.90 -0.01 0.03 -0.04 3.06 0.14 2h62D1 TYR 82 HB3 -1.81 -0.01 -0.00 -0.04 2.98 1.11 2h62D1 TYR 82 HD2 -0.34 0.06 0.02 -0.04 7.15 6.86 2h62D1 TYR 82 HE2 -0.00 0.02 0.01 -0.04 6.85 6.84 2h62D1 PHE 83 H -0.25 0.19 0.25 -0.55 8.34 7.97 2h62D1 PHE 83 HA -0.24 0.33 0.92 -0.75 4.62 4.89 2h62D1 PHE 83 HB2 -0.22 0.06 -0.12 -0.04 3.15 2.83 2h62D1 PHE 83 HB3 -0.23 -0.08 0.03 -0.04 3.06 2.74 2h62D1 PHE 83 HD2 -0.22 -0.03 -0.17 -0.04 7.28 6.82 2h62D1 PHE 83 HE2 -1.04 -0.02 -0.18 -0.04 7.38 6.10 2h62D1 PHE 83 HZ -2.48 -0.02 -0.18 -0.04 7.32 4.59 2h62D1 CYS 84 H -0.80 0.62 0.36 -0.55 8.50 8.13 2h62D1 CYS 84 HA -0.31 0.16 0.60 -0.75 4.58 4.28 2h62D1 CYS 84 HB2 -0.04 0.00 -0.23 -0.04 2.97 2.65 2h62D1 CYS 84 HB3 0.12 -0.01 -0.55 -0.04 2.97 2.48 2h62D1 CYS 85 H -0.28 0.35 0.23 -0.55 8.50 8.24 2h62D1 CYS 85 HA -0.29 0.25 0.96 -0.75 4.58 4.75 2h62D1 CYS 85 HB2 -0.28 0.06 0.11 -0.04 2.97 2.82 2h62D1 CYS 85 HB3 -0.82 -0.04 -0.12 -0.04 2.97 1.95 2h62D1 CYS 86 H 0.01 0.42 0.38 -0.55 8.50 8.76 2h62D1 CYS 86 HA 0.01 0.21 0.78 -0.75 4.58 4.83 2h62D1 CYS 86 HB2 0.04 0.15 -0.23 -0.04 2.97 2.88 2h62D1 CYS 86 HB3 0.00 0.22 -0.55 -0.04 2.97 2.60 2h62D1 GLU 87 H 0.11 0.80 0.28 -0.55 8.60 9.24 2h62D1 GLU 87 HA 0.26 0.16 1.11 -0.75 4.29 5.07 2h62D1 GLU 87 HB2 0.47 0.06 -0.07 -0.04 2.09 2.51 2h62D1 GLU 87 HB3 0.17 -0.11 0.26 -0.04 1.99 2.28 2h62D1 GLU 87 HG2 0.07 0.00 -0.01 -0.04 2.34 2.36 2h62D1 GLU 87 HG3 0.08 0.19 0.06 -0.04 2.34 2.62 2h62D1 GLY 88 H 0.06 0.23 0.07 -0.55 8.43 8.24 2h62D1 GLY 88 HA2 0.01 0.02 0.44 -0.51 4.01 3.97 2h62D1 GLY 88 HA3 0.03 0.14 0.39 -0.51 4.01 4.06 2h62D1 ASN 89 H -0.05 0.15 0.17 -0.55 8.53 8.26 2h62D1 ASN 89 HA -0.33 0.12 0.61 -0.75 4.76 4.41 2h62D1 ASN 89 HB2 -0.06 0.02 0.17 -0.04 2.88 2.97 2h62D1 ASN 89 HB3 -0.63 0.04 0.09 -0.04 2.79 2.24 2h62D1 ASN 89 HD21 -0.04 0.09 0.06 -0.04 7.03 7.09 2h62D1 ASN 89 HD22 -0.02 0.01 0.07 -0.04 7.74 7.77 2h62D1 PHE 90 H -0.51 0.61 0.53 -0.55 8.34 8.42 2h62D1 PHE 90 HA 0.03 -0.19 0.42 -0.75 4.62 4.13 2h62D1 PHE 90 HB2 0.01 0.25 -0.07 -0.04 3.15 3.30 2h62D1 PHE 90 HB3 0.01 -0.04 0.15 -0.04 3.06 3.14 2h62D1 PHE 90 HD2 0.02 -0.01 -0.26 -0.04 7.28 6.99 2h62D1 PHE 90 HE2 0.03 0.02 -0.17 -0.04 7.38 7.22 2h62D1 PHE 90 HZ 0.02 0.00 -0.10 -0.04 7.32 7.20 2h62D1 CYS 91 H 0.02 0.45 -0.35 -0.55 8.50 8.07 2h62D1 CYS 91 HA 0.06 0.13 0.32 -0.75 4.58 4.33 2h62D1 CYS 91 HB2 0.04 0.22 -0.09 -0.04 2.97 3.10 2h62D1 CYS 91 HB3 0.04 -0.04 -0.14 -0.04 2.97 2.79 2h62D1 ASN 92 H 0.07 -0.08 -0.55 -0.55 8.53 7.42 2h62D1 ASN 92 HA 0.03 0.25 0.57 -0.75 4.76 4.86 2h62D1 ASN 92 HB2 -0.04 0.08 -0.12 -0.04 2.88 2.75 2h62D1 ASN 92 HB3 -0.02 -0.06 -0.25 -0.04 2.79 2.42 2h62D1 ASN 92 HD21 0.02 0.33 0.14 -0.04 7.03 7.48 2h62D1 ASN 92 HD22 -0.15 0.30 0.23 -0.04 7.74 8.08 2h62D1 GLU 93 H 0.07 0.51 -0.34 -0.55 8.60 8.29 2h62D1 GLU 93 HA 0.03 -0.03 0.42 -0.75 4.29 3.96 2h62D1 GLU 93 HB2 0.07 -0.02 0.17 -0.04 2.09 2.27 2h62D1 GLU 93 HB3 0.03 0.04 0.12 -0.04 1.99 2.14 2h62D1 GLU 93 HG2 -0.03 -0.03 -0.01 -0.04 2.34 2.24 2h62D1 GLU 93 HG3 -0.05 -0.01 -0.20 -0.04 2.34 2.04 2h62D1 ARG 94 H -0.02 0.21 -0.14 -0.55 8.46 7.95 2h62D1 ARG 94 HA -0.28 0.17 0.80 -0.75 4.34 4.28 2h62D1 ARG 94 HB2 -0.09 -0.02 -0.02 -0.04 1.90 1.73 2h62D1 ARG 94 HB3 -0.20 0.02 -0.01 -0.04 1.80 1.57 2h62D1 ARG 94 HG2 -0.17 0.04 -0.05 -0.04 1.67 1.45 2h62D1 ARG 94 HG3 -0.10 -0.07 -0.31 -0.04 1.67 1.15 2h62D1 ARG 94 HD2 -0.06 -0.01 -0.05 -0.04 3.22 3.05 2h62D1 ARG 94 HD3 -0.10 0.00 -0.05 -0.04 3.22 3.03 2h62D1 PHE 95 H -0.78 0.25 0.15 -0.55 8.34 7.40 2h62D1 PHE 95 HA -0.13 0.31 0.79 -0.75 4.62 4.83 2h62D1 PHE 95 HB2 -0.29 0.01 -0.02 -0.04 3.15 2.82 2h62D1 PHE 95 HB3 -0.21 0.06 -0.24 -0.04 3.06 2.63 2h62D1 PHE 95 HD2 -0.95 0.08 -0.40 -0.04 7.28 5.97 2h62D1 PHE 95 HE2 -1.18 -0.00 -0.16 -0.04 7.38 6.00 2h62D1 PHE 95 HZ -0.60 -0.04 -0.15 -0.04 7.32 6.49 2h62D1 THR 96 H 0.15 0.53 0.35 -0.55 8.28 8.77 2h62D1 THR 96 HA 0.05 0.14 0.76 -0.75 4.39 4.58 2h62D1 THR 96 HB 0.05 0.03 0.13 -0.04 4.32 4.50 2h62D1 THR 96 HG23 -0.07 -0.01 -0.22 -0.04 1.22 0.88 2h62D1 HIS 97 H 0.53 0.16 0.17 -0.55 8.41 8.73 2h62D1 HIS 97 HA 0.31 0.10 0.91 -0.75 4.63 5.20 2h62D1 HIS 97 HB2 0.24 0.11 0.10 -0.04 3.26 3.67 2h62D1 HIS 97 HB3 0.26 -0.03 0.00 -0.04 3.20 3.38 2h62D1 HIS 97 HD2 0.11 0.06 -0.05 -0.04 6.97 7.04 2h62D1 HIS 97 HE1 0.00 0.00 0.02 -0.04 7.75 7.73 2h62D1 LEU 98 H 0.19 0.42 0.05 -0.55 8.37 8.48 2h62D1 LEU 98 HA -0.06 0.05 0.14 -0.75 4.35 3.72 2h62D1 LEU 98 HB2 -0.01 0.06 -0.46 -0.04 1.64 1.19 2h62D1 LEU 98 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 2h62D1 LEU 98 HG -0.11 0.07 0.13 -0.04 1.64 1.69 2h62D1 LEU 98 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 2h62D1 LEU 98 HD23 -0.03 -0.02 0.03 -0.04 0.89 0.83