============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 34 1.000 -47.595 75.555 42.008 -99.200 -91.000 HIS 41 0.900 -53.807 81.718 38.381 -99.200 -91.000 TYR 43 0.840 -56.616 75.755 39.005 -99.200 -91.000 PHE 47 1.000 -49.975 78.937 51.263 -99.200 -91.000 TYR 49 0.840 -45.876 79.711 56.566 -99.200 -91.000 HIS 53 0.900 -43.666 63.660 63.861 -99.200 -91.000 PHE 76 1.000 -47.031 65.316 33.345 -99.200 -91.000 TRP 86 1.040 -34.071 77.336 31.242 -99.200 -91.000 TRP6 86 1.020 -34.213 79.042 32.842 -99.200 -91.000 PHE 96 1.000 -59.707 74.039 28.412 -99.200 -91.000 TYR 98 0.840 -52.382 78.318 37.369 -99.200 -91.000 HIS 110 0.900 -51.713 81.607 31.417 -99.200 -91.000 HIS 117 0.900 -43.861 93.278 27.939 -99.200 -91.000 PHE 125 1.000 -51.308 74.787 31.299 -99.200 -91.000 TYR 127 0.840 -55.762 71.357 31.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s1hH1 SER 3 HA -0.03 -0.02 0.16 -0.75 4.49 3.85 1s1hH1 SER 3 HB2 -0.05 0.02 0.13 -0.04 3.95 4.01 1s1hH1 SER 3 HB3 -0.05 -0.08 0.14 -0.04 3.93 3.89 1s1hH1 SER 4 H -0.07 0.17 0.13 -0.55 8.46 8.15 1s1hH1 SER 4 HA -0.06 0.28 1.04 -0.75 4.49 5.00 1s1hH1 SER 4 HB2 -0.08 0.07 0.04 -0.04 3.95 3.94 1s1hH1 SER 4 HB3 -0.10 -0.06 0.14 -0.04 3.93 3.87 1s1hH1 VAL 5 H -0.07 0.22 0.15 -0.55 8.24 8.00 1s1hH1 VAL 5 HA -0.06 0.19 0.40 -0.75 4.13 3.90 1s1hH1 VAL 5 HB -0.07 -0.07 0.09 -0.04 2.12 2.03 1s1hH1 VAL 5 HG13 -0.06 0.01 -0.12 -0.04 0.97 0.76 1s1hH1 VAL 5 HG23 -0.04 0.04 0.04 -0.04 0.95 0.95 1s1hH1 LEU 6 H -0.11 0.10 -0.06 -0.55 8.37 7.75 1s1hH1 LEU 6 HA -0.18 0.10 0.28 -0.75 4.35 3.78 1s1hH1 LEU 6 HB2 -0.16 -0.01 0.03 -0.04 1.64 1.46 1s1hH1 LEU 6 HB3 -0.17 0.02 0.02 -0.04 1.64 1.47 1s1hH1 LEU 6 HG -0.34 0.02 -0.27 -0.04 1.64 1.00 1s1hH1 LEU 6 HD13 -0.55 -0.00 -0.05 -0.04 0.93 0.28 1s1hH1 LEU 6 HD23 -0.23 0.03 -0.10 -0.04 0.89 0.56 1s1hH1 ALA 7 H -0.14 0.01 -0.32 -0.55 8.40 7.40 1s1hH1 ALA 7 HA -0.19 0.09 0.33 -0.75 4.34 3.81 1s1hH1 ALA 7 HB3 -0.14 0.03 0.09 -0.04 1.41 1.36 1s1hH1 ASP 8 H -0.10 0.42 -0.32 -0.55 8.40 7.84 1s1hH1 ASP 8 HA -0.07 0.02 0.30 -0.75 4.63 4.12 1s1hH1 ASP 8 HB2 -0.06 0.06 0.14 -0.04 2.71 2.81 1s1hH1 ASP 8 HB3 -0.07 0.11 0.14 -0.04 2.70 2.84 1s1hH1 ALA 9 H -0.12 0.37 -0.23 -0.55 8.40 7.88 1s1hH1 ALA 9 HA -0.07 0.18 0.34 -0.75 4.34 4.04 1s1hH1 ALA 9 HB3 -0.13 0.00 0.02 -0.04 1.41 1.26 1s1hH1 LEU 10 H -0.18 0.45 -0.14 -0.55 8.37 7.96 1s1hH1 LEU 10 HA -0.11 0.03 0.26 -0.75 4.35 3.77 1s1hH1 LEU 10 HB2 -0.17 0.06 0.06 -0.04 1.64 1.56 1s1hH1 LEU 10 HB3 -0.13 0.03 -0.09 -0.04 1.64 1.42 1s1hH1 LEU 10 HG -0.32 0.21 -0.01 -0.04 1.64 1.49 1s1hH1 LEU 10 HD13 -0.24 -0.03 -0.21 -0.04 0.93 0.41 1s1hH1 LEU 10 HD23 -0.48 -0.02 -0.13 -0.04 0.89 0.22 1s1hH1 ASN 11 H -0.10 0.55 -0.20 -0.55 8.53 8.23 1s1hH1 ASN 11 HA -0.05 0.03 0.43 -0.75 4.76 4.43 1s1hH1 ASN 11 HB2 -0.08 0.07 0.13 -0.04 2.88 2.96 1s1hH1 ASN 11 HB3 -0.05 0.11 0.14 -0.04 2.79 2.94 1s1hH1 ASN 11 HD21 -0.02 -0.02 -0.00 -0.04 7.03 6.95 1s1hH1 ASN 11 HD22 -0.03 0.01 -0.01 -0.04 7.74 7.66 1s1hH1 ALA 12 H -0.05 0.61 -0.05 -0.55 8.40 8.37 1s1hH1 ALA 12 HA -0.02 -0.04 0.33 -0.75 4.34 3.86 1s1hH1 ALA 12 HB3 -0.03 0.01 0.18 -0.04 1.41 1.53 1s1hH1 ILE 13 H -0.03 0.54 -0.19 -0.55 8.25 8.02 1s1hH1 ILE 13 HA 0.00 0.00 0.33 -0.75 4.18 3.76 1s1hH1 ILE 13 HB -0.00 0.09 0.07 -0.04 1.89 2.01 1s1hH1 ILE 13 HG12 0.02 -0.06 -0.04 -0.04 1.49 1.37 1s1hH1 ILE 13 HG13 -0.01 0.18 0.06 -0.04 1.21 1.41 1s1hH1 ILE 13 HG23 0.03 -0.00 -0.12 -0.04 0.93 0.80 1s1hH1 ILE 13 HD13 0.06 -0.03 -0.10 -0.04 0.88 0.78 1s1hH1 ASN 14 H -0.02 0.55 -0.12 -0.55 8.53 8.39 1s1hH1 ASN 14 HA -0.01 0.07 0.36 -0.75 4.76 4.42 1s1hH1 ASN 14 HB2 -0.02 0.06 0.14 -0.04 2.88 3.01 1s1hH1 ASN 14 HB3 -0.02 0.01 0.21 -0.04 2.79 2.95 1s1hH1 ASN 14 HD21 -0.01 -0.03 0.05 -0.04 7.03 7.00 1s1hH1 ASN 14 HD22 -0.01 0.05 0.14 -0.04 7.74 7.87 1s1hH1 ASN 15 H -0.01 0.81 -0.06 -0.55 8.53 8.72 1s1hH1 ASN 15 HA -0.00 0.00 0.36 -0.75 4.76 4.36 1s1hH1 ASN 15 HB2 -0.01 0.07 0.16 -0.04 2.88 3.06 1s1hH1 ASN 15 HB3 -0.01 -0.08 0.03 -0.04 2.79 2.69 1s1hH1 ASN 15 HD21 -0.02 -0.08 -0.03 -0.04 7.03 6.86 1s1hH1 ASN 15 HD22 -0.01 -0.03 -0.05 -0.04 7.74 7.60 1s1hH1 ALA 16 H -0.00 0.70 -0.05 -0.55 8.40 8.50 1s1hH1 ALA 16 HA 0.00 -0.05 0.35 -0.75 4.34 3.89 1s1hH1 ALA 16 HB3 0.00 0.02 0.10 -0.04 1.41 1.49 1s1hH1 GLU 17 H 0.01 0.68 -0.16 -0.55 8.60 8.59 1s1hH1 GLU 17 HA 0.01 0.01 0.31 -0.75 4.29 3.87 1s1hH1 GLU 17 HB2 0.02 -0.10 0.07 -0.04 2.09 2.04 1s1hH1 GLU 17 HB3 0.02 0.06 0.13 -0.04 1.99 2.16 1s1hH1 GLU 17 HG2 0.00 0.31 0.29 -0.04 2.34 2.90 1s1hH1 GLU 17 HG3 0.00 -0.06 -0.08 -0.04 2.34 2.16 1s1hH1 LYS 18 H 0.00 0.42 -0.29 -0.55 8.42 8.00 1s1hH1 LYS 18 HA 0.00 -0.02 0.31 -0.75 4.32 3.86 1s1hH1 LYS 18 HB2 0.00 0.11 0.19 -0.04 1.87 2.13 1s1hH1 LYS 18 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 1s1hH1 LYS 18 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 1s1hH1 LYS 18 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 1s1hH1 LYS 18 HD2 0.00 -0.01 -0.18 -0.04 1.69 1.46 1s1hH1 LYS 18 HD3 0.00 0.05 0.09 -0.04 1.68 1.79 1s1hH1 LYS 18 HE2 0.00 -0.02 0.03 -0.04 2.99 2.96 1s1hH1 LYS 18 HE3 0.00 -0.03 0.01 -0.04 2.99 2.92 1s1hH1 THR 19 H 0.00 0.31 -0.18 -0.55 8.28 7.87 1s1hH1 THR 19 HA 0.00 0.01 0.49 -0.75 4.39 4.14 1s1hH1 THR 19 HB 0.00 -0.08 0.05 -0.04 4.32 4.26 1s1hH1 THR 19 HG23 0.00 0.01 0.04 -0.04 1.22 1.24 1s1hH1 GLY 20 H 0.01 0.31 -0.24 -0.55 8.43 7.96 1s1hH1 GLY 20 HA2 0.01 0.06 0.28 -0.51 4.01 3.84 1s1hH1 GLY 20 HA3 0.01 0.06 0.60 -0.51 4.01 4.17 1s1hH1 LYS 21 H 0.01 0.39 0.03 -0.55 8.42 8.30 1s1hH1 LYS 21 HA 0.01 0.02 0.54 -0.75 4.32 4.13 1s1hH1 LYS 21 HB2 0.01 0.02 0.08 -0.04 1.87 1.94 1s1hH1 LYS 21 HB3 0.01 -0.02 0.11 -0.04 1.79 1.85 1s1hH1 LYS 21 HG2 0.00 -0.03 0.00 -0.04 1.46 1.39 1s1hH1 LYS 21 HG3 0.00 0.04 -0.01 -0.04 1.46 1.45 1s1hH1 LYS 21 HD2 0.00 0.00 0.04 -0.04 1.69 1.69 1s1hH1 LYS 21 HD3 0.00 0.01 0.07 -0.04 1.68 1.71 1s1hH1 LYS 21 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1s1hH1 LYS 21 HE3 0.00 0.00 0.00 -0.04 2.99 2.95 1s1hH1 ARG 22 H 0.01 0.08 0.20 -0.55 8.46 8.19 1s1hH1 ARG 22 HA 0.01 0.08 0.49 -0.75 4.34 4.17 1s1hH1 ARG 22 HB2 0.01 -0.06 0.14 -0.04 1.90 1.95 1s1hH1 ARG 22 HB3 0.01 -0.05 0.06 -0.04 1.80 1.78 1s1hH1 ARG 22 HG2 0.01 0.02 0.04 -0.04 1.67 1.70 1s1hH1 ARG 22 HG3 0.01 0.10 0.12 -0.04 1.67 1.86 1s1hH1 ARG 22 HD2 0.01 -0.03 0.05 -0.04 3.22 3.21 1s1hH1 ARG 22 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 1s1hH1 GLN 23 H 0.01 0.05 0.01 -0.55 8.47 7.99 1s1hH1 GLN 23 HA 0.02 0.21 0.70 -0.75 4.36 4.53 1s1hH1 GLN 23 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.06 1s1hH1 GLN 23 HB3 0.01 -0.02 -0.01 -0.04 2.02 1.96 1s1hH1 GLN 23 HG2 0.01 -0.04 -0.18 -0.04 2.40 2.15 1s1hH1 GLN 23 HG3 0.02 -0.01 -0.09 -0.04 2.39 2.27 1s1hH1 GLN 23 HE21 0.01 0.02 -0.09 -0.04 6.97 6.86 1s1hH1 GLN 23 HE22 0.01 -0.04 -0.13 -0.04 7.69 7.49 1s1hH1 VAL 24 H 0.02 0.19 0.16 -0.55 8.24 8.05 1s1hH1 VAL 24 HA 0.00 0.10 0.28 -0.75 4.13 3.75 1s1hH1 VAL 24 HB 0.01 -0.05 -0.06 -0.04 2.12 1.98 1s1hH1 VAL 24 HG13 -0.00 0.03 -0.44 -0.04 0.97 0.51 1s1hH1 VAL 24 HG23 0.01 0.02 -0.27 -0.04 0.95 0.66 1s1hH1 LEU 25 H -0.00 0.19 0.01 -0.55 8.37 8.01 1s1hH1 LEU 25 HA 0.00 0.04 0.59 -0.75 4.35 4.23 1s1hH1 LEU 25 HB2 -0.02 0.05 0.07 -0.04 1.64 1.71 1s1hH1 LEU 25 HB3 -0.01 -0.02 -0.10 -0.04 1.64 1.47 1s1hH1 LEU 25 HG -0.02 0.01 0.01 -0.04 1.64 1.60 1s1hH1 LEU 25 HD13 -0.04 0.01 -0.08 -0.04 0.93 0.77 1s1hH1 LEU 25 HD23 -0.00 -0.03 -0.18 -0.04 0.89 0.63 1s1hH1 ILE 26 H 0.00 0.55 0.41 -0.55 8.25 8.65 1s1hH1 ILE 26 HA -0.01 0.03 0.22 -0.75 4.18 3.67 1s1hH1 ILE 26 HB 0.00 -0.00 0.06 -0.04 1.89 1.91 1s1hH1 ILE 26 HG12 -0.05 -0.08 -0.15 -0.04 1.49 1.18 1s1hH1 ILE 26 HG13 -0.02 0.08 0.08 -0.04 1.21 1.31 1s1hH1 ILE 26 HG23 -0.04 0.16 0.04 -0.04 0.93 1.05 1s1hH1 ILE 26 HD13 -0.01 -0.02 -0.11 -0.04 0.88 0.70 1s1hH1 ARG 27 H -0.02 0.21 0.05 -0.55 8.46 8.14 1s1hH1 ARG 27 HA -0.03 0.14 0.29 -0.75 4.34 3.98 1s1hH1 ARG 27 HB2 -0.05 0.15 -0.51 -0.04 1.90 1.46 1s1hH1 ARG 27 HB3 -0.05 0.01 -0.20 -0.04 1.80 1.52 1s1hH1 ARG 27 HG2 -0.05 -0.10 0.01 -0.04 1.67 1.49 1s1hH1 ARG 27 HG3 -0.03 0.02 0.16 -0.04 1.67 1.77 1s1hH1 ARG 27 HD2 -0.04 0.11 0.05 -0.04 3.22 3.30 1s1hH1 ARG 27 HD3 -0.03 -0.08 0.03 -0.04 3.22 3.09 1s1hH1 PRO 28 HA -0.00 0.16 0.82 -0.51 4.44 4.90 1s1hH1 PRO 28 HB2 -0.01 -0.02 0.06 -0.04 2.28 2.26 1s1hH1 PRO 28 HB3 0.00 0.12 0.17 -0.04 2.02 2.27 1s1hH1 PRO 28 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 1s1hH1 PRO 28 HG3 -0.00 0.06 0.03 -0.04 2.03 2.08 1s1hH1 PRO 28 HD2 -0.02 0.13 0.20 -0.04 3.68 3.95 1s1hH1 PRO 28 HD3 -0.02 0.14 -0.03 -0.04 3.65 3.71 1s1hH1 SER 29 H 0.02 0.37 -0.01 -0.55 8.46 8.28 1s1hH1 SER 29 HA -0.04 0.07 0.29 -0.75 4.49 4.06 1s1hH1 SER 29 HB2 0.02 -0.02 -0.08 -0.04 3.95 3.83 1s1hH1 SER 29 HB3 0.02 0.03 -0.24 -0.04 3.93 3.70 1s1hH1 SER 30 H -0.04 0.26 0.19 -0.55 8.46 8.33 1s1hH1 SER 30 HA 0.01 0.23 0.54 -0.75 4.49 4.52 1s1hH1 SER 30 HB2 -0.01 -0.02 0.13 -0.04 3.95 4.00 1s1hH1 SER 30 HB3 -0.02 0.24 -0.08 -0.04 3.93 4.02 1s1hH1 LYS 31 H 0.01 0.25 0.13 -0.55 8.42 8.26 1s1hH1 LYS 31 HA 0.03 0.13 0.33 -0.75 4.32 4.06 1s1hH1 LYS 31 HB2 0.03 0.07 0.12 -0.04 1.87 2.05 1s1hH1 LYS 31 HB3 0.01 -0.03 0.13 -0.04 1.79 1.86 1s1hH1 LYS 31 HG2 0.02 0.06 -0.02 -0.04 1.46 1.48 1s1hH1 LYS 31 HG3 0.02 -0.02 -0.24 -0.04 1.46 1.18 1s1hH1 LYS 31 HD2 0.05 -0.05 0.06 -0.04 1.69 1.71 1s1hH1 LYS 31 HD3 0.04 0.03 0.02 -0.04 1.68 1.73 1s1hH1 LYS 31 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 1s1hH1 LYS 31 HE3 0.05 0.03 -0.00 -0.04 2.99 3.02 1s1hH1 VAL 32 H -0.01 0.10 -0.11 -0.55 8.24 7.67 1s1hH1 VAL 32 HA 0.00 0.14 0.31 -0.75 4.13 3.83 1s1hH1 VAL 32 HB -0.01 0.05 -0.02 -0.04 2.12 2.09 1s1hH1 VAL 32 HG13 -0.01 0.02 0.02 -0.04 0.97 0.96 1s1hH1 VAL 32 HG23 -0.03 0.00 -0.04 -0.04 0.95 0.83 1s1hH1 ILE 33 H -0.04 0.04 -0.34 -0.55 8.25 7.37 1s1hH1 ILE 33 HA -0.04 0.06 0.20 -0.75 4.18 3.64 1s1hH1 ILE 33 HB -0.07 -0.01 -0.00 -0.04 1.89 1.76 1s1hH1 ILE 33 HG12 -0.10 -0.03 -0.04 -0.04 1.49 1.28 1s1hH1 ILE 33 HG13 -0.09 0.12 -0.12 -0.04 1.21 1.09 1s1hH1 ILE 33 HG23 -0.09 0.15 0.04 -0.04 0.93 0.98 1s1hH1 ILE 33 HD13 -0.10 -0.02 -0.17 -0.04 0.88 0.56 1s1hH1 ILE 34 H -0.09 0.51 -0.18 -0.55 8.25 7.95 1s1hH1 ILE 34 HA -0.47 0.03 0.31 -0.75 4.18 3.29 1s1hH1 ILE 34 HB -0.18 -0.03 0.06 -0.04 1.89 1.70 1s1hH1 ILE 34 HG12 -0.10 0.01 -0.14 -0.04 1.49 1.22 1s1hH1 ILE 34 HG13 -0.78 -0.03 -0.01 -0.04 1.21 0.35 1s1hH1 ILE 34 HG23 -0.00 0.07 0.02 -0.04 0.93 0.99 1s1hH1 ILE 34 HD13 0.06 0.00 -0.06 -0.04 0.88 0.84 1s1hH1 LYS 35 H -0.03 0.40 -0.29 -0.55 8.42 7.94 1s1hH1 LYS 35 HA -0.00 0.02 0.34 -0.75 4.32 3.92 1s1hH1 LYS 35 HB2 0.01 0.04 0.14 -0.04 1.87 2.03 1s1hH1 LYS 35 HB3 0.03 0.14 0.16 -0.04 1.79 2.07 1s1hH1 LYS 35 HG2 0.02 -0.07 0.04 -0.04 1.46 1.41 1s1hH1 LYS 35 HG3 0.01 0.01 -0.06 -0.04 1.46 1.38 1s1hH1 LYS 35 HD2 0.01 -0.00 0.10 -0.04 1.69 1.76 1s1hH1 LYS 35 HD3 0.02 0.01 0.05 -0.04 1.68 1.72 1s1hH1 LYS 35 HE2 0.00 0.13 0.12 -0.04 2.99 3.20 1s1hH1 LYS 35 HE3 0.01 0.05 0.06 -0.04 2.99 3.07 1s1hH1 PHE 36 H 0.10 0.42 -0.24 -0.55 8.34 8.06 1s1hH1 PHE 36 HA -0.03 0.02 0.36 -0.75 4.62 4.22 1s1hH1 PHE 36 HB2 -0.06 -0.04 0.03 -0.04 3.15 3.04 1s1hH1 PHE 36 HB3 -0.09 0.17 0.12 -0.04 3.06 3.21 1s1hH1 PHE 36 HD2 -0.04 0.02 -0.19 -0.04 7.28 7.02 1s1hH1 PHE 36 HE2 -0.01 0.01 -0.15 -0.04 7.38 7.19 1s1hH1 PHE 36 HZ -0.06 0.04 -0.17 -0.04 7.32 7.09 1s1hH1 LEU 37 H -0.06 0.49 -0.12 -0.55 8.37 8.13 1s1hH1 LEU 37 HA -0.03 0.01 0.18 -0.75 4.35 3.76 1s1hH1 LEU 37 HB2 -0.95 0.11 0.08 -0.04 1.64 0.84 1s1hH1 LEU 37 HB3 -0.27 -0.04 -0.06 -0.04 1.64 1.23 1s1hH1 LEU 37 HG -0.16 0.16 -0.02 -0.04 1.64 1.57 1s1hH1 LEU 37 HD13 -0.39 -0.02 -0.12 -0.04 0.93 0.35 1s1hH1 LEU 37 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.84 1s1hH1 GLN 38 H -0.08 0.46 -0.44 -0.55 8.47 7.87 1s1hH1 GLN 38 HA 0.27 0.01 0.29 -0.75 4.36 4.18 1s1hH1 GLN 38 HB2 0.11 0.02 0.09 -0.04 2.15 2.33 1s1hH1 GLN 38 HB3 0.01 0.12 0.09 -0.04 2.02 2.19 1s1hH1 GLN 38 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.27 1s1hH1 GLN 38 HG3 0.09 -0.02 0.07 -0.04 2.39 2.49 1s1hH1 GLN 38 HE21 0.06 -0.01 -0.00 -0.04 6.97 6.97 1s1hH1 GLN 38 HE22 0.08 -0.00 0.01 -0.04 7.69 7.73 1s1hH1 VAL 39 H -0.16 0.41 -0.19 -0.55 8.24 7.75 1s1hH1 VAL 39 HA -0.11 0.02 0.42 -0.75 4.13 3.71 1s1hH1 VAL 39 HB -0.17 0.05 0.05 -0.04 2.12 2.00 1s1hH1 VAL 39 HG13 -0.48 0.18 -0.07 -0.04 0.97 0.57 1s1hH1 VAL 39 HG23 -0.08 -0.03 -0.05 -0.04 0.95 0.74 1s1hH1 MET 40 H -0.23 0.39 -0.26 -0.55 8.47 7.83 1s1hH1 MET 40 HA 0.15 -0.02 0.17 -0.75 4.52 4.07 1s1hH1 MET 40 HB2 -0.15 -0.03 -0.02 -0.04 2.15 1.92 1s1hH1 MET 40 HB3 0.05 0.16 0.05 -0.04 2.03 2.25 1s1hH1 MET 40 HG2 0.14 0.02 -0.15 -0.04 2.63 2.60 1s1hH1 MET 40 HG3 0.19 -0.10 -0.21 -0.04 2.56 2.39 1s1hH1 MET 40 HE3 0.28 -0.00 -0.12 -0.04 2.10 2.21 1s1hH1 GLN 41 H 0.06 0.51 -0.31 -0.55 8.47 8.19 1s1hH1 GLN 41 HA 0.07 0.19 0.40 -0.75 4.36 4.26 1s1hH1 GLN 41 HB2 0.09 -0.12 0.04 -0.04 2.15 2.12 1s1hH1 GLN 41 HB3 0.07 0.18 0.21 -0.04 2.02 2.44 1s1hH1 GLN 41 HG2 -0.03 -0.09 -0.01 -0.04 2.40 2.24 1s1hH1 GLN 41 HG3 -0.02 0.02 -0.44 -0.04 2.39 1.91 1s1hH1 GLN 41 HE21 -0.04 0.14 0.09 -0.04 6.97 7.13 1s1hH1 GLN 41 HE22 -0.05 -0.09 -0.01 -0.04 7.69 7.51 1s1hH1 LYS 42 H -0.04 0.44 -0.02 -0.55 8.42 8.24 1s1hH1 LYS 42 HA -0.09 0.03 0.20 -0.75 4.32 3.71 1s1hH1 LYS 42 HB2 -0.12 0.03 0.15 -0.04 1.87 1.89 1s1hH1 LYS 42 HB3 -0.28 -0.03 0.12 -0.04 1.79 1.56 1s1hH1 LYS 42 HG2 -0.25 -0.01 -0.06 -0.04 1.46 1.09 1s1hH1 LYS 42 HG3 -0.13 0.01 0.07 -0.04 1.46 1.37 1s1hH1 LYS 42 HD2 -0.11 -0.01 0.01 -0.04 1.69 1.54 1s1hH1 LYS 42 HD3 -0.12 0.00 0.01 -0.04 1.68 1.53 1s1hH1 LYS 42 HE2 -0.25 -0.04 -0.01 -0.04 2.99 2.66 1s1hH1 LYS 42 HE3 -0.20 0.00 -0.02 -0.04 2.99 2.73 1s1hH1 HIS 43 H -0.02 0.70 -0.10 -0.55 8.41 8.44 1s1hH1 HIS 43 HA -0.08 -0.01 0.38 -0.75 4.63 4.17 1s1hH1 HIS 43 HB2 0.17 0.06 0.01 -0.04 3.26 3.46 1s1hH1 HIS 43 HB3 0.27 -0.02 -0.00 -0.04 3.20 3.41 1s1hH1 HIS 43 HD2 -0.02 0.04 0.01 -0.04 6.97 6.96 1s1hH1 HIS 43 HE1 -0.52 -0.14 0.02 -0.04 7.75 7.06 1s1hH1 GLY 44 H 0.04 0.32 -0.58 -0.55 8.43 7.67 1s1hH1 GLY 44 HA2 -0.03 0.12 0.25 -0.51 4.01 3.84 1s1hH1 GLY 44 HA3 -0.09 0.06 0.47 -0.51 4.01 3.94 1s1hH1 TYR 45 H 0.18 0.19 -0.09 -0.55 8.29 8.02 1s1hH1 TYR 45 HA 0.07 0.09 0.44 -0.75 4.56 4.40 1s1hH1 TYR 45 HB2 0.11 -0.04 0.06 -0.04 3.06 3.15 1s1hH1 TYR 45 HB3 0.06 -0.01 -0.06 -0.04 2.98 2.93 1s1hH1 TYR 45 HD2 0.22 -0.01 -0.11 -0.04 7.15 7.21 1s1hH1 TYR 45 HE2 0.22 0.08 -0.02 -0.04 6.85 7.09 1s1hH1 ILE 46 H 0.14 0.26 -0.18 -0.55 8.25 7.92 1s1hH1 ILE 46 HA 0.09 0.41 1.01 -0.75 4.18 4.94 1s1hH1 ILE 46 HB 0.10 0.18 0.04 -0.04 1.89 2.17 1s1hH1 ILE 46 HG12 0.13 -0.09 -0.46 -0.04 1.49 1.04 1s1hH1 ILE 46 HG13 0.11 -0.01 -0.39 -0.04 1.21 0.88 1s1hH1 ILE 46 HG23 0.13 -0.01 -0.24 -0.04 0.93 0.77 1s1hH1 ILE 46 HD13 0.19 0.01 -0.22 -0.04 0.88 0.82 1s1hH1 GLY 47 H 0.05 0.35 -0.03 -0.55 8.43 8.25 1s1hH1 GLY 47 HA2 0.01 0.08 0.31 -0.51 4.01 3.90 1s1hH1 GLY 47 HA3 0.01 -0.09 0.26 -0.51 4.01 3.69 1s1hH1 GLU 48 H 0.05 0.32 0.00 -0.55 8.60 8.43 1s1hH1 GLU 48 HA 0.01 0.08 0.16 -0.75 4.29 3.78 1s1hH1 GLU 48 HB2 -0.07 0.41 0.34 -0.04 2.09 2.73 1s1hH1 GLU 48 HB3 -0.08 -0.10 -0.16 -0.04 1.99 1.60 1s1hH1 GLU 48 HG2 -0.46 -0.31 0.30 -0.04 2.34 1.83 1s1hH1 GLU 48 HG3 -0.23 0.02 0.16 -0.04 2.34 2.25 1s1hH1 PHE 49 H -0.49 0.27 0.21 -0.55 8.34 7.77 1s1hH1 PHE 49 HA -0.02 0.22 0.95 -0.75 4.62 5.01 1s1hH1 PHE 49 HB2 -0.06 0.06 0.10 -0.04 3.15 3.21 1s1hH1 PHE 49 HB3 -0.02 -0.02 -0.05 -0.04 3.06 2.92 1s1hH1 PHE 49 HD2 -0.12 0.01 -0.29 -0.04 7.28 6.84 1s1hH1 PHE 49 HE2 -0.19 -0.02 -0.19 -0.04 7.38 6.95 1s1hH1 PHE 49 HZ -0.06 0.01 -0.06 -0.04 7.32 7.16 1s1hH1 GLU 50 H 0.16 0.51 0.33 -0.55 8.60 9.07 1s1hH1 GLU 50 HA -0.09 0.16 0.86 -0.75 4.29 4.47 1s1hH1 GLU 50 HB2 0.04 0.07 0.06 -0.04 2.09 2.22 1s1hH1 GLU 50 HB3 -0.03 0.05 -0.17 -0.04 1.99 1.80 1s1hH1 GLU 50 HG2 0.04 -0.03 -0.05 -0.04 2.34 2.26 1s1hH1 GLU 50 HG3 0.06 -0.09 -0.34 -0.04 2.34 1.92 1s1hH1 TYR 51 H 0.24 0.14 0.18 -0.55 8.29 8.30 1s1hH1 TYR 51 HA 0.10 0.15 0.71 -0.75 4.56 4.76 1s1hH1 TYR 51 HB2 0.04 -0.01 0.12 -0.04 3.06 3.17 1s1hH1 TYR 51 HB3 0.04 0.02 0.04 -0.04 2.98 3.05 1s1hH1 TYR 51 HD2 0.06 0.00 0.06 -0.04 7.15 7.22 1s1hH1 TYR 51 HE2 0.07 0.00 -0.03 -0.04 6.85 6.85 1s1hH1 ILE 52 H 0.12 0.67 0.46 -0.55 8.25 8.95 1s1hH1 ILE 52 HA 0.08 0.19 0.74 -0.75 4.18 4.44 1s1hH1 ILE 52 HB 0.03 0.01 -0.03 -0.04 1.89 1.86 1s1hH1 ILE 52 HG12 0.04 -0.01 -0.36 -0.04 1.49 1.11 1s1hH1 ILE 52 HG13 0.03 -0.06 -0.34 -0.04 1.21 0.81 1s1hH1 ILE 52 HG23 0.05 0.02 -0.32 -0.04 0.93 0.63 1s1hH1 ILE 52 HD13 0.00 0.01 -0.23 -0.04 0.88 0.62 1s1hH1 ASP 53 H 0.04 0.22 0.09 -0.55 8.40 8.20 1s1hH1 ASP 53 HA 0.04 0.26 0.85 -0.75 4.63 5.02 1s1hH1 ASP 53 HB2 0.03 0.01 0.14 -0.04 2.71 2.85 1s1hH1 ASP 53 HB3 0.03 -0.08 -0.10 -0.04 2.70 2.51 1s1hH1 ASP 54 H 0.01 0.95 0.20 -0.55 8.40 9.01 1s1hH1 ASP 54 HA -0.07 0.20 1.12 -0.75 4.63 5.13 1s1hH1 ASP 54 HB2 -0.06 0.04 0.02 -0.04 2.71 2.67 1s1hH1 ASP 54 HB3 -0.23 0.03 -0.04 -0.04 2.70 2.41 1s1hH1 HIS 55 H 0.07 0.21 0.08 -0.55 8.41 8.22 1s1hH1 HIS 55 HA 0.01 0.05 0.30 -0.75 4.63 4.24 1s1hH1 HIS 55 HB2 0.01 0.17 -0.04 -0.04 3.26 3.36 1s1hH1 HIS 55 HB3 0.01 0.03 0.21 -0.04 3.20 3.40 1s1hH1 HIS 55 HD2 0.01 -0.01 0.07 -0.04 6.97 6.99 1s1hH1 HIS 55 HE1 0.00 0.02 -0.02 -0.04 7.75 7.71 1s1hH1 ARG 56 H 0.07 0.05 -0.34 -0.55 8.46 7.69 1s1hH1 ARG 56 HA 0.04 -0.02 0.16 -0.75 4.34 3.77 1s1hH1 ARG 56 HB2 0.05 0.32 0.08 -0.04 1.90 2.30 1s1hH1 ARG 56 HB3 0.03 -0.03 0.19 -0.04 1.80 1.95 1s1hH1 ARG 56 HG2 0.03 -0.01 -0.02 -0.04 1.67 1.63 1s1hH1 ARG 56 HG3 0.04 -0.09 -0.24 -0.04 1.67 1.34 1s1hH1 ARG 56 HD2 0.02 0.00 -0.01 -0.04 3.22 3.18 1s1hH1 ARG 56 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.14 1s1hH1 SER 57 H 0.05 0.42 -0.70 -0.55 8.46 7.69 1s1hH1 SER 57 HA 0.03 0.20 1.05 -0.75 4.49 5.02 1s1hH1 SER 57 HB2 0.04 0.03 -0.02 -0.04 3.95 3.97 1s1hH1 SER 57 HB3 0.03 0.11 0.07 -0.04 3.93 4.10 1s1hH1 GLY 58 H 0.04 0.14 0.18 -0.55 8.43 8.24 1s1hH1 GLY 58 HA2 0.06 0.18 0.64 -0.51 4.01 4.39 1s1hH1 GLY 58 HA3 0.07 -0.01 0.38 -0.51 4.01 3.94 1s1hH1 LYS 59 H 0.07 0.70 0.53 -0.55 8.42 9.17 1s1hH1 LYS 59 HA 0.01 0.05 0.97 -0.75 4.32 4.60 1s1hH1 LYS 59 HB2 0.01 -0.04 -0.11 -0.04 1.87 1.68 1s1hH1 LYS 59 HB3 -0.00 -0.01 -0.06 -0.04 1.79 1.68 1s1hH1 LYS 59 HG2 -0.01 -0.02 -0.20 -0.04 1.46 1.19 1s1hH1 LYS 59 HG3 0.00 0.06 -0.58 -0.04 1.46 0.91 1s1hH1 LYS 59 HD2 -0.04 -0.06 -0.14 -0.04 1.69 1.41 1s1hH1 LYS 59 HD3 -0.03 -0.01 -0.16 -0.04 1.68 1.44 1s1hH1 LYS 59 HE2 -0.02 0.00 -0.10 -0.04 2.99 2.84 1s1hH1 LYS 59 HE3 -0.02 0.07 -0.09 -0.04 2.99 2.91 1s1hH1 ILE 60 H -0.01 0.62 0.23 -0.55 8.25 8.54 1s1hH1 ILE 60 HA -0.00 0.30 1.20 -0.75 4.18 4.93 1s1hH1 ILE 60 HB -0.07 -0.05 0.09 -0.04 1.89 1.83 1s1hH1 ILE 60 HG12 -0.21 0.03 -0.13 -0.04 1.49 1.14 1s1hH1 ILE 60 HG13 -0.07 -0.08 -0.30 -0.04 1.21 0.71 1s1hH1 ILE 60 HG23 -0.05 0.02 -0.27 -0.04 0.93 0.58 1s1hH1 ILE 60 HD13 -0.21 -0.01 -0.16 -0.04 0.88 0.46 1s1hH1 VAL 61 H 0.06 0.66 0.25 -0.55 8.24 8.66 1s1hH1 VAL 61 HA 0.03 0.14 0.80 -0.75 4.13 4.34 1s1hH1 VAL 61 HB 0.04 -0.01 0.04 -0.04 2.12 2.15 1s1hH1 VAL 61 HG13 0.03 -0.02 -0.24 -0.04 0.97 0.70 1s1hH1 VAL 61 HG23 0.02 -0.00 -0.15 -0.04 0.95 0.78 1s1hH1 VAL 62 H 0.04 0.73 0.41 -0.55 8.24 8.87 1s1hH1 VAL 62 HA 0.12 0.20 1.27 -0.75 4.13 4.97 1s1hH1 VAL 62 HB 0.04 0.02 0.08 -0.04 2.12 2.22 1s1hH1 VAL 62 HG13 0.09 0.02 -0.26 -0.04 0.97 0.78 1s1hH1 VAL 62 HG23 0.04 -0.02 -0.15 -0.04 0.95 0.78 1s1hH1 GLN 63 H 0.07 0.85 0.34 -0.55 8.47 9.19 1s1hH1 GLN 63 HA 0.03 0.11 0.65 -0.75 4.36 4.40 1s1hH1 GLN 63 HB2 0.03 -0.18 0.22 -0.04 2.15 2.18 1s1hH1 GLN 63 HB3 0.02 -0.02 0.01 -0.04 2.02 1.98 1s1hH1 GLN 63 HG2 0.02 -0.05 -0.19 -0.04 2.40 2.14 1s1hH1 GLN 63 HG3 -0.00 0.01 -0.19 -0.04 2.39 2.17 1s1hH1 GLN 63 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.87 1s1hH1 GLN 63 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 1s1hH1 LEU 64 H 0.03 0.77 0.36 -0.55 8.37 8.98 1s1hH1 LEU 64 HA 0.05 0.04 0.26 -0.75 4.35 3.95 1s1hH1 LEU 64 HB2 0.02 0.13 0.16 -0.04 1.64 1.91 1s1hH1 LEU 64 HB3 0.03 -0.03 -0.09 -0.04 1.64 1.50 1s1hH1 LEU 64 HG 0.03 -0.08 -0.08 -0.04 1.64 1.47 1s1hH1 LEU 64 HD13 0.03 -0.08 -0.43 -0.04 0.93 0.41 1s1hH1 LEU 64 HD23 0.02 0.09 -0.17 -0.04 0.89 0.78 1s1hH1 ASN 65 H 0.03 -0.00 0.00 -0.55 8.53 8.01 1s1hH1 ASN 65 HA 0.02 -0.08 0.45 -0.75 4.76 4.39 1s1hH1 ASN 65 HB2 0.03 -0.21 -0.10 -0.04 2.88 2.56 1s1hH1 ASN 65 HB3 0.05 0.36 0.10 -0.04 2.79 3.26 1s1hH1 ASN 65 HD21 0.00 -0.06 -0.09 -0.04 7.03 6.84 1s1hH1 ASN 65 HD22 0.02 0.23 -0.15 -0.04 7.74 7.81 1s1hH1 GLY 66 H 0.02 0.10 0.15 -0.55 8.43 8.15 1s1hH1 GLY 66 HA2 0.03 0.09 0.88 -0.51 4.01 4.50 1s1hH1 GLY 66 HA3 0.02 0.08 0.31 -0.51 4.01 3.91 1s1hH1 ARG 67 H 0.02 0.29 0.13 -0.55 8.46 8.35 1s1hH1 ARG 67 HA 0.01 0.21 0.94 -0.75 4.34 4.74 1s1hH1 ARG 67 HB2 0.02 0.05 -0.04 -0.04 1.90 1.89 1s1hH1 ARG 67 HB3 0.01 -0.15 0.13 -0.04 1.80 1.75 1s1hH1 ARG 67 HG2 0.02 0.01 -0.48 -0.04 1.67 1.17 1s1hH1 ARG 67 HG3 0.02 0.06 -0.07 -0.04 1.67 1.63 1s1hH1 ARG 67 HD2 0.01 -0.02 0.05 -0.04 3.22 3.21 1s1hH1 ARG 67 HD3 0.00 0.07 -0.04 -0.04 3.22 3.21 1s1hH1 LEU 68 H 0.01 0.11 0.14 -0.55 8.37 8.08 1s1hH1 LEU 68 HA 0.01 0.14 0.47 -0.75 4.35 4.22 1s1hH1 LEU 68 HB2 0.01 -0.01 0.11 -0.04 1.64 1.71 1s1hH1 LEU 68 HB3 0.01 -0.05 0.12 -0.04 1.64 1.68 1s1hH1 LEU 68 HG 0.01 0.07 -0.26 -0.04 1.64 1.42 1s1hH1 LEU 68 HD13 0.01 0.01 0.04 -0.04 0.93 0.94 1s1hH1 LEU 68 HD23 0.01 -0.01 -0.02 -0.04 0.89 0.82 1s1hH1 ASN 69 H 0.01 -0.01 -0.09 -0.55 8.53 7.89 1s1hH1 ASN 69 HA 0.01 0.02 0.04 -0.75 4.76 4.08 1s1hH1 ASN 69 HB2 0.01 -0.05 0.09 -0.04 2.88 2.89 1s1hH1 ASN 69 HB3 0.02 0.01 0.05 -0.04 2.79 2.84 1s1hH1 ASN 69 HD21 0.01 -0.01 -0.01 -0.04 7.03 6.98 1s1hH1 ASN 69 HD22 0.01 -0.03 0.01 -0.04 7.74 7.69 1s1hH1 LYS 70 H 0.02 0.14 -0.22 -0.55 8.42 7.80 1s1hH1 LYS 70 HA 0.01 0.19 0.70 -0.75 4.32 4.47 1s1hH1 LYS 70 HB2 0.02 -0.07 0.19 -0.04 1.87 1.96 1s1hH1 LYS 70 HB3 0.02 0.12 -0.20 -0.04 1.79 1.68 1s1hH1 LYS 70 HG2 0.03 -0.08 -0.13 -0.04 1.46 1.24 1s1hH1 LYS 70 HG3 0.03 0.17 0.05 -0.04 1.46 1.67 1s1hH1 LYS 70 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.63 1s1hH1 LYS 70 HD3 0.04 0.02 -0.01 -0.04 1.68 1.69 1s1hH1 LYS 70 HE2 0.02 -0.01 0.06 -0.04 2.99 3.02 1s1hH1 LYS 70 HE3 0.02 0.04 0.05 -0.04 2.99 3.06 1s1hH1 CYS 71 H 0.02 0.04 0.11 -0.55 8.50 8.12 1s1hH1 CYS 71 HA 0.01 0.06 0.34 -0.75 4.58 4.24 1s1hH1 CYS 71 HB2 0.02 -0.02 0.07 -0.04 2.97 3.00 1s1hH1 CYS 71 HB3 0.01 0.05 0.08 -0.04 2.97 3.07 1s1hH1 GLY 72 H 0.01 0.09 0.12 -0.55 8.43 8.10 1s1hH1 GLY 72 HA2 0.03 0.00 0.33 -0.51 4.01 3.86 1s1hH1 GLY 72 HA3 0.02 0.09 0.25 -0.51 4.01 3.87 1s1hH1 VAL 73 H 0.05 0.23 0.23 -0.55 8.24 8.20 1s1hH1 VAL 73 HA 0.06 -0.00 0.42 -0.75 4.13 3.86 1s1hH1 VAL 73 HB 0.08 0.24 0.15 -0.04 2.12 2.55 1s1hH1 VAL 73 HG13 0.01 -0.00 -0.02 -0.04 0.97 0.92 1s1hH1 VAL 73 HG23 0.03 -0.05 -0.08 -0.04 0.95 0.81 1s1hH1 ILE 74 H 0.09 0.09 -0.20 -0.55 8.25 7.68 1s1hH1 ILE 74 HA 0.15 0.25 0.82 -0.75 4.18 4.64 1s1hH1 ILE 74 HB 0.19 0.01 0.04 -0.04 1.89 2.09 1s1hH1 ILE 74 HG12 -0.09 0.04 -0.12 -0.04 1.49 1.28 1s1hH1 ILE 74 HG13 -0.25 0.04 0.07 -0.04 1.21 1.03 1s1hH1 ILE 74 HG23 0.04 -0.01 0.09 -0.04 0.93 1.01 1s1hH1 ILE 74 HD13 -0.06 -0.06 -0.04 -0.04 0.88 0.69 1s1hH1 SER 75 H -0.00 0.28 -0.19 -0.55 8.46 8.00 1s1hH1 SER 75 HA -0.03 -0.00 0.34 -0.75 4.49 4.04 1s1hH1 SER 75 HB2 0.00 0.13 -0.02 -0.04 3.95 4.03 1s1hH1 SER 75 HB3 -0.08 -0.06 0.07 -0.04 3.93 3.82 1s1hH1 PRO 76 HA -0.18 0.25 0.93 -0.51 4.44 4.93 1s1hH1 PRO 76 HB2 -0.47 0.00 -0.08 -0.04 2.28 1.69 1s1hH1 PRO 76 HB3 -0.48 0.04 -0.01 -0.04 2.02 1.53 1s1hH1 PRO 76 HG2 -1.45 -0.32 0.07 -0.04 2.03 0.29 1s1hH1 PRO 76 HG3 -3.52 0.06 -0.01 -0.04 2.03 -1.48 1s1hH1 PRO 76 HD2 -0.33 0.33 0.21 -0.04 3.68 3.86 1s1hH1 PRO 76 HD3 -0.36 0.12 -0.02 -0.04 3.65 3.34 1s1hH1 ARG 77 H -0.03 0.14 -0.05 -0.55 8.46 7.97 1s1hH1 ARG 77 HA -0.08 0.19 0.43 -0.75 4.34 4.13 1s1hH1 ARG 77 HB2 -0.11 0.21 0.23 -0.04 1.90 2.19 1s1hH1 ARG 77 HB3 -0.05 0.01 0.04 -0.04 1.80 1.76 1s1hH1 ARG 77 HG2 -0.07 -0.09 -0.28 -0.04 1.67 1.18 1s1hH1 ARG 77 HG3 -0.06 -0.03 -0.07 -0.04 1.67 1.46 1s1hH1 ARG 77 HD2 -0.08 -0.18 0.02 -0.04 3.22 2.94 1s1hH1 ARG 77 HD3 0.01 -0.03 -0.05 -0.04 3.22 3.10 1s1hH1 PHE 78 H 0.14 0.47 0.29 -0.55 8.34 8.68 1s1hH1 PHE 78 HA -0.04 0.20 1.11 -0.75 4.62 5.14 1s1hH1 PHE 78 HB2 -0.02 -0.05 -0.10 -0.04 3.15 2.95 1s1hH1 PHE 78 HB3 0.01 -0.02 0.03 -0.04 3.06 3.04 1s1hH1 PHE 78 HD2 -0.02 -0.01 -0.02 -0.04 7.28 7.19 1s1hH1 PHE 78 HE2 -0.03 -0.03 0.04 -0.04 7.38 7.32 1s1hH1 PHE 78 HZ -0.02 -0.05 0.02 -0.04 7.32 7.22 1s1hH1 ASN 79 H -0.85 0.11 0.18 -0.55 8.53 7.43 1s1hH1 ASN 79 HA -0.22 0.10 0.62 -0.75 4.76 4.51 1s1hH1 ASN 79 HB2 -0.51 -0.03 0.09 -0.04 2.88 2.39 1s1hH1 ASN 79 HB3 -0.26 0.14 0.01 -0.04 2.79 2.63 1s1hH1 ASN 79 HD21 -0.21 0.03 0.10 -0.04 7.03 6.91 1s1hH1 ASN 79 HD22 -0.32 0.03 0.09 -0.04 7.74 7.50 1s1hH1 VAL 80 H -0.11 0.41 0.23 -0.55 8.24 8.22 1s1hH1 VAL 80 HA 0.03 0.17 0.91 -0.75 4.13 4.49 1s1hH1 VAL 80 HB 0.00 0.18 0.12 -0.04 2.12 2.38 1s1hH1 VAL 80 HG13 0.03 -0.02 -0.13 -0.04 0.97 0.81 1s1hH1 VAL 80 HG23 0.11 -0.01 -0.22 -0.04 0.95 0.80 1s1hH1 LYS 81 H -0.07 0.53 0.27 -0.55 8.42 8.59 1s1hH1 LYS 81 HA -0.07 0.10 0.54 -0.75 4.32 4.13 1s1hH1 LYS 81 HB2 -0.17 -0.06 0.26 -0.04 1.87 1.86 1s1hH1 LYS 81 HB3 -0.15 0.01 0.07 -0.04 1.79 1.68 1s1hH1 LYS 81 HG2 -0.14 -0.01 -0.45 -0.04 1.46 0.82 1s1hH1 LYS 81 HG3 -0.13 0.11 0.24 -0.04 1.46 1.63 1s1hH1 LYS 81 HD2 -0.40 -0.12 0.06 -0.04 1.69 1.19 1s1hH1 LYS 81 HD3 -0.30 -0.00 -0.05 -0.04 1.68 1.28 1s1hH1 LYS 81 HE2 -0.14 0.10 -0.09 -0.04 2.99 2.82 1s1hH1 LYS 81 HE3 -0.24 -0.01 -0.05 -0.04 2.99 2.64 1s1hH1 ILE 82 H -0.07 0.72 0.35 -0.55 8.25 8.70 1s1hH1 ILE 82 HA -0.10 0.11 0.80 -0.75 4.18 4.24 1s1hH1 ILE 82 HB -0.07 -0.18 0.11 -0.04 1.89 1.71 1s1hH1 ILE 82 HG12 -0.03 -0.40 -0.19 -0.04 1.49 0.83 1s1hH1 ILE 82 HG13 -0.03 0.02 -0.01 -0.04 1.21 1.15 1s1hH1 ILE 82 HG23 -0.12 0.10 -0.26 -0.04 0.93 0.61 1s1hH1 ILE 82 HD13 -0.03 0.10 0.14 -0.04 0.88 1.06 1s1hH1 GLY 83 H -0.06 0.12 0.07 -0.55 8.43 8.01 1s1hH1 GLY 83 HA2 -0.04 0.06 0.17 -0.51 4.01 3.69 1s1hH1 GLY 83 HA3 -0.04 0.04 0.26 -0.51 4.01 3.76 1s1hH1 ASP 84 H -0.03 0.02 -0.16 -0.55 8.40 7.69 1s1hH1 ASP 84 HA -0.01 0.07 0.32 -0.75 4.63 4.26 1s1hH1 ASP 84 HB2 -0.00 0.03 0.03 -0.04 2.71 2.73 1s1hH1 ASP 84 HB3 -0.01 -0.02 0.08 -0.04 2.70 2.71 1s1hH1 ILE 85 H -0.02 0.04 -0.23 -0.55 8.25 7.50 1s1hH1 ILE 85 HA 0.01 0.23 1.17 -0.75 4.18 4.85 1s1hH1 ILE 85 HB 0.01 -0.02 -0.08 -0.04 1.89 1.76 1s1hH1 ILE 85 HG12 0.03 0.24 -0.21 -0.04 1.49 1.51 1s1hH1 ILE 85 HG13 0.04 -0.03 0.10 -0.04 1.21 1.27 1s1hH1 ILE 85 HG23 0.00 -0.03 0.03 -0.04 0.93 0.88 1s1hH1 ILE 85 HD13 0.03 -0.02 -0.01 -0.04 0.88 0.83 1s1hH1 GLU 86 H 0.02 0.13 0.12 -0.55 8.60 8.33 1s1hH1 GLU 86 HA -0.10 0.08 0.53 -0.75 4.29 4.05 1s1hH1 GLU 86 HB2 0.08 -0.01 0.05 -0.04 2.09 2.17 1s1hH1 GLU 86 HB3 -0.26 -0.07 -0.02 -0.04 1.99 1.61 1s1hH1 GLU 86 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.28 1s1hH1 GLU 86 HG3 -0.08 0.00 -0.06 -0.04 2.34 2.17 1s1hH1 LYS 87 H -0.21 0.13 0.18 -0.55 8.42 7.97 1s1hH1 LYS 87 HA 0.03 0.28 1.07 -0.75 4.32 4.95 1s1hH1 LYS 87 HB2 -0.06 -0.10 0.20 -0.04 1.87 1.86 1s1hH1 LYS 87 HB3 0.01 0.08 -0.02 -0.04 1.79 1.81 1s1hH1 LYS 87 HG2 -0.04 -0.05 -0.20 -0.04 1.46 1.14 1s1hH1 LYS 87 HG3 -0.00 0.02 -0.26 -0.04 1.46 1.17 1s1hH1 LYS 87 HD2 0.02 0.24 -0.27 -0.04 1.69 1.63 1s1hH1 LYS 87 HD3 0.01 0.02 -0.17 -0.04 1.68 1.49 1s1hH1 LYS 87 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 1s1hH1 LYS 87 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.98 1s1hH1 TRP 88 H 0.25 0.29 0.11 -0.55 7.97 8.07 1s1hH1 TRP 88 HA 0.02 0.12 0.77 -0.75 4.62 4.77 1s1hH1 TRP 88 HB2 0.01 0.02 -0.01 -0.04 3.23 3.21 1s1hH1 TRP 88 HB3 0.02 0.01 -0.13 -0.04 3.23 3.09 1s1hH1 TRP 88 HD1 0.01 0.05 -0.14 -0.04 7.22 7.10 1s1hH1 TRP 88 HE1 0.01 0.03 -0.07 -0.04 10.20 10.13 1s1hH1 TRP 88 HE3 0.02 -0.02 -0.08 -0.04 7.59 7.48 1s1hH1 TRP 88 HZ2 0.01 0.03 -0.02 -0.04 7.44 7.41 1s1hH1 TRP 88 HZ3 0.02 0.04 0.09 -0.04 7.13 7.23 1s1hH1 TRP 88 HH2 0.01 0.02 0.01 -0.04 7.19 7.19 1s1hH1 THR 89 H 0.25 0.36 0.12 -0.55 8.28 8.47 1s1hH1 THR 89 HA 0.14 0.19 0.96 -0.75 4.39 4.92 1s1hH1 THR 89 HB 0.09 -0.01 -0.18 -0.04 4.32 4.19 1s1hH1 THR 89 HG23 0.10 0.07 -0.14 -0.04 1.22 1.22 1s1hH1 ALA 90 H 0.08 0.13 0.09 -0.55 8.40 8.15 1s1hH1 ALA 90 HA 0.08 0.11 0.45 -0.75 4.34 4.23 1s1hH1 ALA 90 HB3 0.05 0.01 0.09 -0.04 1.41 1.52 1s1hH1 ASN 91 H 0.07 0.16 0.04 -0.55 8.53 8.25 1s1hH1 ASN 91 HA 0.07 0.23 0.22 -0.75 4.76 4.53 1s1hH1 ASN 91 HB2 0.08 0.00 -0.24 -0.04 2.88 2.68 1s1hH1 ASN 91 HB3 0.08 -0.03 -0.11 -0.04 2.79 2.68 1s1hH1 ASN 91 HD21 0.02 0.02 0.02 -0.04 7.03 7.04 1s1hH1 ASN 91 HD22 0.06 -0.04 -0.27 -0.04 7.74 7.44 1s1hH1 LEU 92 H 0.05 -0.09 -0.37 -0.55 8.37 7.42 1s1hH1 LEU 92 HA 0.04 0.10 0.33 -0.75 4.35 4.07 1s1hH1 LEU 92 HB2 0.04 -0.09 -0.01 -0.04 1.64 1.54 1s1hH1 LEU 92 HB3 0.03 0.04 -0.05 -0.04 1.64 1.62 1s1hH1 LEU 92 HG 0.04 0.06 0.00 -0.04 1.64 1.70 1s1hH1 LEU 92 HD13 0.04 -0.03 0.00 -0.04 0.93 0.90 1s1hH1 LEU 92 HD23 0.02 0.01 -0.01 -0.04 0.89 0.87 1s1hH1 LEU 93 H 0.05 0.09 -0.38 -0.55 8.37 7.58 1s1hH1 LEU 93 HA 0.03 0.29 1.09 -0.75 4.35 5.01 1s1hH1 LEU 93 HB2 0.05 -0.08 0.11 -0.04 1.64 1.68 1s1hH1 LEU 93 HB3 0.03 0.02 0.12 -0.04 1.64 1.77 1s1hH1 LEU 93 HG 0.02 0.09 -0.14 -0.04 1.64 1.57 1s1hH1 LEU 93 HD13 0.03 -0.08 -0.18 -0.04 0.93 0.67 1s1hH1 LEU 93 HD23 0.02 0.00 -0.02 -0.04 0.89 0.86 1s1hH1 PRO 94 HA 0.09 0.01 0.29 -0.51 4.44 4.32 1s1hH1 PRO 94 HB2 0.11 -0.01 -0.03 -0.04 2.28 2.32 1s1hH1 PRO 94 HB3 0.09 0.03 0.06 -0.04 2.02 2.16 1s1hH1 PRO 94 HG2 0.05 -0.03 -0.05 -0.04 2.03 1.97 1s1hH1 PRO 94 HG3 0.06 0.07 0.02 -0.04 2.03 2.14 1s1hH1 PRO 94 HD2 0.04 0.09 -0.08 -0.04 3.68 3.69 1s1hH1 PRO 94 HD3 0.05 0.42 -0.66 -0.04 3.65 3.41 1s1hH1 ALA 95 H 0.04 0.06 -0.33 -0.55 8.40 7.62 1s1hH1 ALA 95 HA -0.00 -0.02 0.22 -0.75 4.34 3.79 1s1hH1 ALA 95 HB3 0.02 0.04 0.08 -0.04 1.41 1.51 1s1hH1 ARG 96 H -0.05 0.26 0.14 -0.55 8.46 8.26 1s1hH1 ARG 96 HA -0.13 0.20 0.93 -0.75 4.34 4.58 1s1hH1 ARG 96 HB2 -0.03 -0.02 -0.01 -0.04 1.90 1.80 1s1hH1 ARG 96 HB3 -0.03 0.02 0.02 -0.04 1.80 1.77 1s1hH1 ARG 96 HG2 -0.01 0.11 -0.19 -0.04 1.67 1.54 1s1hH1 ARG 96 HG3 -0.00 -0.10 -0.32 -0.04 1.67 1.20 1s1hH1 ARG 96 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.12 1s1hH1 ARG 96 HD3 0.02 0.01 -0.04 -0.04 3.22 3.16 1s1hH1 GLN 97 H -0.07 0.42 0.22 -0.55 8.47 8.50 1s1hH1 GLN 97 HA -0.08 0.08 0.34 -0.75 4.36 3.95 1s1hH1 GLN 97 HB2 0.04 -0.01 -0.32 -0.04 2.15 1.82 1s1hH1 GLN 97 HB3 -0.53 -0.02 -0.06 -0.04 2.02 1.37 1s1hH1 GLN 97 HG2 -0.34 -0.01 0.12 -0.04 2.40 2.12 1s1hH1 GLN 97 HG3 -0.36 0.16 -0.29 -0.04 2.39 1.86 1s1hH1 GLN 97 HE21 -1.79 -0.01 -0.19 -0.04 6.97 4.94 1s1hH1 GLN 97 HE22 -3.11 -0.02 -0.30 -0.04 7.69 4.22 1s1hH1 PHE 98 H -0.25 0.17 0.07 -0.55 8.34 7.78 1s1hH1 PHE 98 HA 0.07 0.14 0.91 -0.75 4.62 4.99 1s1hH1 PHE 98 HB2 0.07 0.04 0.11 -0.04 3.15 3.33 1s1hH1 PHE 98 HB3 0.03 -0.00 0.11 -0.04 3.06 3.15 1s1hH1 PHE 98 HD2 0.04 -0.00 0.09 -0.04 7.28 7.37 1s1hH1 PHE 98 HE2 0.04 0.01 0.04 -0.04 7.38 7.44 1s1hH1 PHE 98 HZ 0.02 0.01 0.03 -0.04 7.32 7.33 1s1hH1 GLY 99 H 0.19 0.54 0.24 -0.55 8.43 8.85 1s1hH1 GLY 99 HA2 0.29 0.02 0.41 -0.51 4.01 4.21 1s1hH1 GLY 99 HA3 0.25 0.10 0.52 -0.51 4.01 4.36 1s1hH1 TYR 100 H -0.50 0.64 0.34 -0.55 8.29 8.22 1s1hH1 TYR 100 HA 0.08 0.30 1.35 -0.75 4.56 5.54 1s1hH1 TYR 100 HB2 -0.32 -0.21 0.22 -0.04 3.06 2.71 1s1hH1 TYR 100 HB3 -0.20 0.05 -0.08 -0.04 2.98 2.71 1s1hH1 TYR 100 HD2 -0.22 0.02 -0.32 -0.04 7.15 6.59 1s1hH1 TYR 100 HE2 0.06 0.02 -0.20 -0.04 6.85 6.69 1s1hH1 VAL 101 H 0.49 0.06 0.29 -0.55 8.24 8.53 1s1hH1 VAL 101 HA -0.49 0.18 1.12 -0.75 4.13 4.18 1s1hH1 VAL 101 HB 0.22 0.02 -0.06 -0.04 2.12 2.25 1s1hH1 VAL 101 HG13 0.25 0.00 0.02 -0.04 0.97 1.21 1s1hH1 VAL 101 HG23 0.20 0.06 -0.09 -0.04 0.95 1.08 1s1hH1 ILE 102 H 0.08 0.48 0.18 -0.55 8.25 8.44 1s1hH1 ILE 102 HA 0.11 0.25 1.13 -0.75 4.18 4.92 1s1hH1 ILE 102 HB 0.30 -0.02 -0.09 -0.04 1.89 2.03 1s1hH1 ILE 102 HG12 0.13 0.05 -0.16 -0.04 1.49 1.48 1s1hH1 ILE 102 HG13 0.02 0.10 -0.11 -0.04 1.21 1.18 1s1hH1 ILE 102 HG23 0.48 -0.03 -0.04 -0.04 0.93 1.31 1s1hH1 ILE 102 HD13 -0.05 -0.02 -0.09 -0.04 0.88 0.67 1s1hH1 LEU 103 H 0.06 0.67 0.34 -0.55 8.37 8.89 1s1hH1 LEU 103 HA 0.04 0.05 1.13 -0.75 4.35 4.81 1s1hH1 LEU 103 HB2 0.06 -0.05 -0.13 -0.04 1.64 1.48 1s1hH1 LEU 103 HB3 0.05 0.10 -0.15 -0.04 1.64 1.60 1s1hH1 LEU 103 HG 0.10 -0.03 -0.27 -0.04 1.64 1.40 1s1hH1 LEU 103 HD13 0.10 0.05 -0.12 -0.04 0.93 0.91 1s1hH1 LEU 103 HD23 0.08 0.04 -0.29 -0.04 0.89 0.67 1s1hH1 THR 104 H -0.02 0.62 0.22 -0.55 8.28 8.55 1s1hH1 THR 104 HA 0.03 0.20 1.10 -0.75 4.39 4.96 1s1hH1 THR 104 HB -0.07 -0.06 0.14 -0.04 4.32 4.29 1s1hH1 THR 104 HG23 0.02 -0.00 -0.20 -0.04 1.22 0.99 1s1hH1 THR 105 H 0.05 0.82 0.23 -0.55 8.28 8.83 1s1hH1 THR 105 HA 0.14 0.24 1.09 -0.75 4.39 5.11 1s1hH1 THR 105 HB 0.09 -0.07 0.21 -0.04 4.32 4.51 1s1hH1 THR 105 HG23 0.09 0.07 -0.41 -0.04 1.22 0.93 1s1hH1 SER 106 H 0.10 0.23 0.21 -0.55 8.46 8.45 1s1hH1 SER 106 HA 0.07 0.08 0.40 -0.75 4.49 4.29 1s1hH1 SER 106 HB2 0.07 -0.00 0.14 -0.04 3.95 4.12 1s1hH1 SER 106 HB3 0.06 0.01 0.08 -0.04 3.93 4.03 1s1hH1 ALA 107 H 0.06 -0.01 -0.29 -0.55 8.40 7.62 1s1hH1 ALA 107 HA 0.03 0.08 0.35 -0.75 4.34 4.05 1s1hH1 ALA 107 HB3 0.04 0.01 -0.05 -0.04 1.41 1.36 1s1hH1 GLY 108 H 0.04 0.24 -0.32 -0.55 8.43 7.84 1s1hH1 GLY 108 HA2 0.03 0.03 0.17 -0.51 4.01 3.72 1s1hH1 GLY 108 HA3 0.02 0.20 0.81 -0.51 4.01 4.54 1s1hH1 ILE 109 H 0.02 0.17 0.14 -0.55 8.25 8.02 1s1hH1 ILE 109 HA 0.03 0.20 1.15 -0.75 4.18 4.80 1s1hH1 ILE 109 HB 0.05 0.10 0.04 -0.04 1.89 2.04 1s1hH1 ILE 109 HG12 0.01 -0.06 0.07 -0.04 1.49 1.47 1s1hH1 ILE 109 HG13 -0.01 0.02 -0.02 -0.04 1.21 1.16 1s1hH1 ILE 109 HG23 0.04 -0.03 -0.02 -0.04 0.93 0.88 1s1hH1 ILE 109 HD13 0.03 0.16 -0.42 -0.04 0.88 0.60 1s1hH1 MET 110 H 0.02 0.45 0.27 -0.55 8.47 8.66 1s1hH1 MET 110 HA -0.03 0.21 0.98 -0.75 4.52 4.93 1s1hH1 MET 110 HB2 0.01 0.03 -0.12 -0.04 2.15 2.03 1s1hH1 MET 110 HB3 -0.02 -0.14 0.04 -0.04 2.03 1.87 1s1hH1 MET 110 HG2 0.02 -0.01 -0.67 -0.04 2.63 1.92 1s1hH1 MET 110 HG3 0.01 0.01 -0.31 -0.04 2.56 2.23 1s1hH1 MET 110 HE3 0.01 -0.02 -0.34 -0.04 2.10 1.71 1s1hH1 ASP 111 H -0.07 0.08 0.18 -0.55 8.40 8.05 1s1hH1 ASP 111 HA -0.08 0.32 0.82 -0.75 4.63 4.93 1s1hH1 ASP 111 HB2 -0.03 0.10 0.12 -0.04 2.71 2.87 1s1hH1 ASP 111 HB3 -0.17 -0.18 0.10 -0.04 2.70 2.40 1s1hH1 HIS 112 H -0.15 0.17 0.33 -0.55 8.41 8.22 1s1hH1 HIS 112 HA 0.05 0.13 0.32 -0.75 4.63 4.37 1s1hH1 HIS 112 HB2 0.07 0.14 0.04 -0.04 3.26 3.47 1s1hH1 HIS 112 HB3 0.07 0.08 0.16 -0.04 3.20 3.47 1s1hH1 HIS 112 HD2 -0.02 -0.94 0.41 -0.04 6.97 6.38 1s1hH1 HIS 112 HE1 0.09 0.05 0.12 -0.04 7.75 7.96 1s1hH1 GLU 113 H -0.79 0.08 -0.05 -0.55 8.60 7.30 1s1hH1 GLU 113 HA 0.10 0.14 0.35 -0.75 4.29 4.12 1s1hH1 GLU 113 HB2 -0.05 0.05 0.13 -0.04 2.09 2.17 1s1hH1 GLU 113 HB3 -0.13 -0.07 0.07 -0.04 1.99 1.83 1s1hH1 GLU 113 HG2 -0.02 -0.01 -0.20 -0.04 2.34 2.07 1s1hH1 GLU 113 HG3 0.04 0.03 0.04 -0.04 2.34 2.40 1s1hH1 GLU 114 H -0.11 0.00 -0.32 -0.55 8.60 7.63 1s1hH1 GLU 114 HA -0.04 0.08 0.26 -0.75 4.29 3.83 1s1hH1 GLU 114 HB2 -0.04 -0.02 0.14 -0.04 2.09 2.13 1s1hH1 GLU 114 HB3 -0.03 0.06 -0.01 -0.04 1.99 1.97 1s1hH1 GLU 114 HG2 -0.06 0.08 0.03 -0.04 2.34 2.35 1s1hH1 GLU 114 HG3 -0.08 -0.08 0.08 -0.04 2.34 2.22 1s1hH1 ALA 115 H -0.00 0.59 -0.23 -0.55 8.40 8.21 1s1hH1 ALA 115 HA 0.02 -0.05 0.24 -0.75 4.34 3.80 1s1hH1 ALA 115 HB3 0.06 0.07 -0.03 -0.04 1.41 1.47 1s1hH1 ARG 116 H 0.02 0.49 -0.21 -0.55 8.46 8.21 1s1hH1 ARG 116 HA -0.02 0.04 0.33 -0.75 4.34 3.94 1s1hH1 ARG 116 HB2 -0.01 0.15 0.19 -0.04 1.90 2.19 1s1hH1 ARG 116 HB3 -0.05 -0.05 -0.01 -0.04 1.80 1.65 1s1hH1 ARG 116 HG2 0.04 0.02 0.06 -0.04 1.67 1.75 1s1hH1 ARG 116 HG3 0.08 0.16 0.08 -0.04 1.67 1.95 1s1hH1 ARG 116 HD2 0.10 -0.07 0.01 -0.04 3.22 3.21 1s1hH1 ARG 116 HD3 0.04 -0.02 0.00 -0.04 3.22 3.20 1s1hH1 ARG 117 H -0.05 0.40 -0.20 -0.55 8.46 8.05 1s1hH1 ARG 117 HA -0.17 0.01 0.33 -0.75 4.34 3.76 1s1hH1 ARG 117 HB2 -0.04 -0.04 0.12 -0.04 1.90 1.90 1s1hH1 ARG 117 HB3 -0.03 0.14 0.20 -0.04 1.80 2.06 1s1hH1 ARG 117 HG2 -0.02 -0.02 0.03 -0.04 1.67 1.61 1s1hH1 ARG 117 HG3 -0.02 -0.06 -0.00 -0.04 1.67 1.55 1s1hH1 ARG 117 HD2 0.00 -0.01 -0.16 -0.04 3.22 3.00 1s1hH1 ARG 117 HD3 0.02 0.05 -0.65 -0.04 3.22 2.60 1s1hH1 LYS 118 H -0.02 0.48 -0.08 -0.55 8.42 8.24 1s1hH1 LYS 118 HA 0.07 -0.00 0.30 -0.75 4.32 3.93 1s1hH1 LYS 118 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 1s1hH1 LYS 118 HB3 0.04 0.00 0.01 -0.04 1.79 1.80 1s1hH1 LYS 118 HG2 0.05 -0.12 -0.05 -0.04 1.46 1.29 1s1hH1 LYS 118 HG3 0.07 0.03 -0.05 -0.04 1.46 1.47 1s1hH1 LYS 118 HD2 0.04 0.01 0.01 -0.04 1.69 1.70 1s1hH1 LYS 118 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.63 1s1hH1 LYS 118 HE2 0.06 -0.03 0.05 -0.04 2.99 3.03 1s1hH1 LYS 118 HE3 0.09 0.11 0.11 -0.04 2.99 3.26 1s1hH1 HIS 119 H -0.10 0.28 -0.78 -0.55 8.41 7.26 1s1hH1 HIS 119 HA 0.03 0.06 0.34 -0.75 4.63 4.31 1s1hH1 HIS 119 HB2 0.02 0.24 0.28 -0.04 3.26 3.76 1s1hH1 HIS 119 HB3 0.02 -0.17 0.27 -0.04 3.20 3.28 1s1hH1 HIS 119 HD2 0.02 -0.10 0.04 -0.04 6.97 6.89 1s1hH1 HIS 119 HE1 0.01 -0.09 0.03 -0.04 7.75 7.67 1s1hH1 VAL 120 H 0.06 0.50 0.01 -0.55 8.24 8.27 1s1hH1 VAL 120 HA 0.09 0.22 1.10 -0.75 4.13 4.78 1s1hH1 VAL 120 HB 0.08 -0.10 0.15 -0.04 2.12 2.21 1s1hH1 VAL 120 HG13 0.07 0.05 -0.24 -0.04 0.97 0.81 1s1hH1 VAL 120 HG23 0.06 -0.01 -0.15 -0.04 0.95 0.81 1s1hH1 SER 121 H 0.10 0.12 0.19 -0.55 8.46 8.33 1s1hH1 SER 121 HA 0.11 0.25 0.65 -0.75 4.49 4.75 1s1hH1 SER 121 HB2 0.12 -0.07 -0.01 -0.04 3.95 3.95 1s1hH1 SER 121 HB3 0.15 0.66 0.35 -0.04 3.93 5.05 1s1hH1 GLY 122 H 0.22 0.49 0.28 -0.55 8.43 8.87 1s1hH1 GLY 122 HA2 0.60 -0.07 0.36 -0.51 4.01 4.39 1s1hH1 GLY 122 HA3 0.20 0.31 0.75 -0.51 4.01 4.76 1s1hH1 LYS 123 H -0.42 0.16 0.28 -0.55 8.42 7.89 1s1hH1 LYS 123 HA -0.43 0.19 0.62 -0.75 4.32 3.95 1s1hH1 LYS 123 HB2 -0.55 -0.05 0.16 -0.04 1.87 1.38 1s1hH1 LYS 123 HB3 -0.48 0.01 0.04 -0.04 1.79 1.32 1s1hH1 LYS 123 HG2 -1.74 0.02 -0.16 -0.04 1.46 -0.47 1s1hH1 LYS 123 HG3 -3.28 -0.05 0.06 -0.04 1.46 -1.85 1s1hH1 LYS 123 HD2 -0.54 -0.01 -0.02 -0.04 1.69 1.07 1s1hH1 LYS 123 HD3 -0.81 0.01 -0.04 -0.04 1.68 0.79 1s1hH1 LYS 123 HE2 -0.22 0.02 -0.02 -0.04 2.99 2.73 1s1hH1 LYS 123 HE3 -0.70 0.00 0.02 -0.04 2.99 2.27 1s1hH1 ILE 124 H -0.13 0.55 0.33 -0.55 8.25 8.45 1s1hH1 ILE 124 HA 0.00 0.13 0.86 -0.75 4.18 4.42 1s1hH1 ILE 124 HB 0.06 0.03 -0.01 -0.04 1.89 1.93 1s1hH1 ILE 124 HG12 -0.01 0.03 0.04 -0.04 1.49 1.50 1s1hH1 ILE 124 HG13 -0.01 -0.19 0.24 -0.04 1.21 1.21 1s1hH1 ILE 124 HG23 0.06 0.03 -0.07 -0.04 0.93 0.91 1s1hH1 ILE 124 HD13 0.05 0.03 -0.07 -0.04 0.88 0.84 1s1hH1 LEU 125 H -0.01 0.32 0.33 -0.55 8.37 8.46 1s1hH1 LEU 125 HA -0.10 -0.04 0.27 -0.75 4.35 3.72 1s1hH1 LEU 125 HB2 0.04 0.19 0.10 -0.04 1.64 1.93 1s1hH1 LEU 125 HB3 -0.09 -0.08 -0.03 -0.04 1.64 1.39 1s1hH1 LEU 125 HG -0.09 -0.07 -0.04 -0.04 1.64 1.40 1s1hH1 LEU 125 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1s1hH1 LEU 125 HD23 0.01 -0.01 -0.13 -0.04 0.89 0.72 1s1hH1 GLY 126 H 0.05 0.47 0.18 -0.55 8.43 8.59 1s1hH1 GLY 126 HA2 0.01 0.13 0.67 -0.51 4.01 4.32 1s1hH1 GLY 126 HA3 -0.03 0.01 0.24 -0.51 4.01 3.72 1s1hH1 PHE 127 H 0.13 0.51 0.28 -0.55 8.34 8.71 1s1hH1 PHE 127 HA -0.04 0.13 1.14 -0.75 4.62 5.09 1s1hH1 PHE 127 HB2 0.02 -0.01 -0.14 -0.04 3.15 2.98 1s1hH1 PHE 127 HB3 0.06 -0.05 -0.04 -0.04 3.06 2.99 1s1hH1 PHE 127 HD2 0.12 -0.05 -0.29 -0.04 7.28 7.01 1s1hH1 PHE 127 HE2 -0.18 -0.02 -0.38 -0.04 7.38 6.76 1s1hH1 PHE 127 HZ -0.22 -0.03 -0.49 -0.04 7.32 6.54 1s1hH1 VAL 128 H -0.99 0.98 0.38 -0.55 8.24 8.06 1s1hH1 VAL 128 HA -0.20 0.15 0.68 -0.75 4.13 4.01 1s1hH1 VAL 128 HB -0.47 -0.08 -0.18 -0.04 2.12 1.35 1s1hH1 VAL 128 HG13 -1.63 -0.02 -0.18 -0.04 0.97 -0.90 1s1hH1 VAL 128 HG23 -0.62 0.11 0.09 -0.04 0.95 0.49 1s1hH1 TYR 129 H -0.43 0.40 0.01 -0.55 8.29 7.72 1s1hH1 TYR 129 HA 0.11 0.05 0.25 -0.75 4.56 4.21 1s1hH1 TYR 129 HB2 0.02 0.30 0.37 -0.04 3.06 3.71 1s1hH1 TYR 129 HB3 0.06 -0.03 0.15 -0.04 2.98 3.12 1s1hH1 TYR 129 HD2 0.14 0.01 -0.31 -0.04 7.15 6.95 1s1hH1 TYR 129 HE2 -0.06 -0.01 -0.11 -0.04 6.85 6.64