============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. PHE 4 1.000 50.067 6.981 8.640 -99.200 -91.000 PHE 16 1.000 38.176 16.808 -7.246 -99.200 -91.000 HIS 21 0.900 47.682 13.769 -12.855 -99.200 -91.000 PHE 28 1.000 46.267 7.598 -2.017 -99.200 -91.000 HIS 30 0.900 35.181 8.953 -5.646 -99.200 -91.000 TRP 34 1.040 29.406 8.542 -6.261 -99.200 -91.000 TRP6 34 1.020 31.237 9.227 -7.598 -99.200 -91.000 TYR 36 0.840 26.721 17.865 -6.136 -99.200 -91.000 PHE 40 1.000 41.016 11.938 -3.819 -99.200 -91.000 TYR 42 0.840 48.295 1.995 -1.848 -99.200 -91.000 HIS 46 0.900 51.093 -7.396 6.632 -99.200 -91.000 HIS 47 0.900 50.203 -13.976 7.285 -99.200 -91.000 PHE 51 1.000 46.267 -3.644 7.838 -99.200 -91.000 TYR 52 0.840 39.759 1.888 5.751 -99.200 -91.000 TYR 58 0.840 36.484 16.959 4.629 -99.200 -91.000 TYR 80 0.840 38.365 -2.045 4.098 -99.200 -91.000 TYR 81 0.840 39.018 -4.581 12.500 -99.200 -91.000 TYR 82 0.840 36.215 -6.447 4.049 -99.200 -91.000 HIS 84 0.900 31.854 -10.400 11.967 -99.200 -91.000 TYR 88 0.840 35.475 -11.687 16.602 -99.200 -91.000 PHE 93 1.000 46.316 0.375 12.273 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pwwA1 SER 0 HA 0.06 -0.07 0.15 -0.75 4.49 3.87 2pwwA1 SER 0 HB2 0.11 -0.03 0.06 -0.04 3.95 4.04 2pwwA1 SER 0 HB3 0.18 -0.02 0.05 -0.04 3.93 4.11 2pwwA1 LEU 1 H -0.12 0.56 0.24 -0.55 8.37 8.51 2pwwA1 LEU 1 HA -0.10 0.08 0.35 -0.75 4.35 3.92 2pwwA1 LEU 1 HB2 -0.47 0.02 0.13 -0.04 1.64 1.28 2pwwA1 LEU 1 HB3 -0.69 -0.06 0.16 -0.04 1.64 1.02 2pwwA1 LEU 1 HG -0.52 0.11 -0.23 -0.04 1.64 0.96 2pwwA1 LEU 1 HD13 -0.18 -0.02 0.07 -0.04 0.93 0.76 2pwwA1 LEU 1 HD23 -0.41 -0.04 -0.04 -0.04 0.89 0.37 2pwwA1 LYS 2 H -0.11 0.10 0.06 -0.55 8.42 7.91 2pwwA1 LYS 2 HA 0.05 0.32 0.73 -0.75 4.32 4.67 2pwwA1 LYS 2 HB2 -0.06 -0.08 0.04 -0.04 1.87 1.73 2pwwA1 LYS 2 HB3 -0.00 0.04 -0.06 -0.04 1.79 1.73 2pwwA1 LYS 2 HG2 -0.01 -0.06 -0.08 -0.04 1.46 1.26 2pwwA1 LYS 2 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2pwwA1 LYS 2 HD2 0.03 0.06 -0.08 -0.04 1.69 1.67 2pwwA1 LYS 2 HD3 0.04 0.06 -0.12 -0.04 1.68 1.62 2pwwA1 LYS 2 HE2 0.02 -0.04 -0.04 -0.04 2.99 2.89 2pwwA1 LYS 2 HE3 0.04 0.06 -0.06 -0.04 2.99 2.98 2pwwA1 PHE 3 H 0.21 0.69 0.11 -0.55 8.34 8.80 2pwwA1 PHE 3 HA -0.04 0.13 0.80 -0.75 4.62 4.75 2pwwA1 PHE 3 HB2 -0.02 0.09 0.11 -0.04 3.15 3.28 2pwwA1 PHE 3 HB3 -0.02 -0.09 0.05 -0.04 3.06 2.96 2pwwA1 PHE 3 HD2 -0.07 0.04 -0.20 -0.04 7.28 7.02 2pwwA1 PHE 3 HE2 -0.16 0.00 -0.07 -0.04 7.38 7.12 2pwwA1 PHE 3 HZ -0.17 -0.07 -0.04 -0.04 7.32 6.99 2pwwA1 PRO 4 HA 0.04 0.18 0.53 -0.51 4.44 4.67 2pwwA1 PRO 4 HB2 -0.01 0.02 0.07 -0.04 2.28 2.32 2pwwA1 PRO 4 HB3 -0.01 0.05 0.03 -0.04 2.02 2.06 2pwwA1 PRO 4 HG2 -0.04 0.02 -0.04 -0.04 2.03 1.93 2pwwA1 PRO 4 HG3 -0.05 0.05 -0.01 -0.04 2.03 1.97 2pwwA1 PRO 4 HD2 -0.11 0.06 0.12 -0.04 3.68 3.71 2pwwA1 PRO 4 HD3 -0.13 0.30 -0.30 -0.04 3.65 3.48 2pwwA1 ASP 5 H 0.05 0.13 -0.34 -0.55 8.40 7.69 2pwwA1 ASP 5 HA 0.02 0.22 0.81 -0.75 4.63 4.92 2pwwA1 ASP 5 HB2 0.02 0.02 0.06 -0.04 2.71 2.76 2pwwA1 ASP 5 HB3 0.01 0.03 0.14 -0.04 2.70 2.84 2pwwA1 THR 6 H 0.05 0.20 -0.25 -0.55 8.28 7.72 2pwwA1 THR 6 HA 0.03 0.23 0.59 -0.75 4.39 4.48 2pwwA1 THR 6 HB 0.01 0.10 0.05 -0.04 4.32 4.43 2pwwA1 THR 6 HG23 0.08 0.04 -0.05 -0.04 1.22 1.25 2pwwA1 GLY 7 H 0.02 0.11 -0.09 -0.55 8.43 7.93 2pwwA1 GLY 7 HA2 0.01 0.01 0.29 -0.51 4.01 3.82 2pwwA1 GLY 7 HA3 0.01 0.17 0.47 -0.51 4.01 4.15 2pwwA1 LEU 8 H 0.01 0.03 -0.36 -0.55 8.37 7.51 2pwwA1 LEU 8 HA -0.01 0.16 0.36 -0.75 4.35 4.10 2pwwA1 LEU 8 HB2 0.01 -0.03 -0.01 -0.04 1.64 1.57 2pwwA1 LEU 8 HB3 -0.01 0.04 -0.04 -0.04 1.64 1.59 2pwwA1 LEU 8 HG -0.01 0.02 -0.07 -0.04 1.64 1.53 2pwwA1 LEU 8 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 2pwwA1 LEU 8 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.70 2pwwA1 GLU 9 H 0.02 -0.06 -0.36 -0.55 8.60 7.66 2pwwA1 GLU 9 HA 0.04 0.30 0.33 -0.75 4.29 4.20 2pwwA1 GLU 9 HB2 0.02 -0.09 -0.03 -0.04 2.09 1.96 2pwwA1 GLU 9 HB3 0.03 0.04 0.10 -0.04 1.99 2.11 2pwwA1 GLU 9 HG2 0.04 0.05 0.22 -0.04 2.34 2.61 2pwwA1 GLU 9 HG3 0.05 0.10 -0.30 -0.04 2.34 2.15 2pwwA1 GLU 10 H 0.01 0.29 -0.49 -0.55 8.60 7.86 2pwwA1 GLU 10 HA 0.01 0.01 0.12 -0.75 4.29 3.67 2pwwA1 GLU 10 HB2 0.01 0.11 0.06 -0.04 2.09 2.23 2pwwA1 GLU 10 HB3 0.01 -0.05 0.05 -0.04 1.99 1.95 2pwwA1 GLU 10 HG2 0.01 -0.18 0.00 -0.04 2.34 2.13 2pwwA1 GLU 10 HG3 0.01 0.04 0.09 -0.04 2.34 2.43 2pwwA1 LYS 11 H 0.01 0.25 -0.17 -0.55 8.42 7.96 2pwwA1 LYS 11 HA 0.01 0.12 1.05 -0.75 4.32 4.75 2pwwA1 LYS 11 HB2 0.01 0.01 0.07 -0.04 1.87 1.92 2pwwA1 LYS 11 HB3 0.01 -0.06 -0.14 -0.04 1.79 1.56 2pwwA1 LYS 11 HG2 0.00 0.01 0.00 -0.04 1.46 1.44 2pwwA1 LYS 11 HG3 0.00 0.07 -0.13 -0.04 1.46 1.36 2pwwA1 LYS 11 HD2 -0.00 0.02 -0.03 -0.04 1.69 1.64 2pwwA1 LYS 11 HD3 -0.00 0.02 -0.04 -0.04 1.68 1.61 2pwwA1 LYS 11 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 2pwwA1 LYS 11 HE3 -0.00 -0.01 -0.03 -0.04 2.99 2.91 2pwwA1 GLU 12 H 0.02 0.06 0.14 -0.55 8.60 8.28 2pwwA1 GLU 12 HA 0.04 0.25 0.72 -0.75 4.29 4.55 2pwwA1 GLU 12 HB2 0.03 -0.07 0.10 -0.04 2.09 2.11 2pwwA1 GLU 12 HB3 0.04 -0.04 -0.01 -0.04 1.99 1.94 2pwwA1 GLU 12 HG2 0.05 0.04 -0.11 -0.04 2.34 2.27 2pwwA1 GLU 12 HG3 0.03 0.02 0.02 -0.04 2.34 2.38 2pwwA1 VAL 13 H 0.05 0.54 0.39 -0.55 8.24 8.67 2pwwA1 VAL 13 HA 0.02 0.10 0.85 -0.75 4.13 4.35 2pwwA1 VAL 13 HB 0.01 0.14 -0.22 -0.04 2.12 2.00 2pwwA1 VAL 13 HG13 0.01 0.01 -0.04 -0.04 0.97 0.91 2pwwA1 VAL 13 HG23 -0.01 0.03 0.03 -0.04 0.95 0.96 2pwwA1 ALA 14 H 0.02 0.12 0.16 -0.55 8.40 8.17 2pwwA1 ALA 14 HA 0.08 0.25 0.48 -0.75 4.34 4.40 2pwwA1 ALA 14 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 2pwwA1 PHE 15 H 0.23 0.71 0.22 -0.55 8.34 8.95 2pwwA1 PHE 15 HA 0.06 0.03 0.40 -0.75 4.62 4.35 2pwwA1 PHE 15 HB2 0.06 0.02 -0.04 -0.04 3.15 3.14 2pwwA1 PHE 15 HB3 0.05 0.17 0.03 -0.04 3.06 3.26 2pwwA1 PHE 15 HD2 0.08 0.02 -0.28 -0.04 7.28 7.06 2pwwA1 PHE 15 HE2 0.07 0.04 -0.09 -0.04 7.38 7.36 2pwwA1 PHE 15 HZ 0.06 0.02 -0.06 -0.04 7.32 7.31 2pwwA1 SER 16 H 0.13 0.66 0.06 -0.55 8.46 8.77 2pwwA1 SER 16 HA -0.12 0.02 0.29 -0.75 4.49 3.92 2pwwA1 SER 16 HB2 0.01 -0.00 0.06 -0.04 3.95 3.98 2pwwA1 SER 16 HB3 0.09 -0.09 0.17 -0.04 3.93 4.06 2pwwA1 ILE 17 H -0.05 0.20 -0.46 -0.55 8.25 7.39 2pwwA1 ILE 17 HA -0.05 0.04 0.38 -0.75 4.18 3.80 2pwwA1 ILE 17 HB -0.04 0.14 0.12 -0.04 1.89 2.07 2pwwA1 ILE 17 HG12 -0.04 0.04 0.04 -0.04 1.49 1.48 2pwwA1 ILE 17 HG13 -0.02 -0.14 0.02 -0.04 1.21 1.03 2pwwA1 ILE 17 HG23 -0.05 0.03 -0.06 -0.04 0.93 0.81 2pwwA1 ILE 17 HD13 -0.01 -0.01 0.08 -0.04 0.88 0.90 2pwwA1 VAL 18 H -0.14 0.37 -0.06 -0.55 8.24 7.86 2pwwA1 VAL 18 HA -0.24 0.05 0.42 -0.75 4.13 3.60 2pwwA1 VAL 18 HB -0.21 0.04 0.01 -0.04 2.12 1.92 2pwwA1 VAL 18 HG13 -0.30 -0.01 -0.14 -0.04 0.97 0.49 2pwwA1 VAL 18 HG23 -0.03 0.05 -0.05 -0.04 0.95 0.88 2pwwA1 ASN 19 H -0.49 0.65 -0.14 -0.55 8.53 8.00 2pwwA1 ASN 19 HA -0.38 0.01 0.30 -0.75 4.76 3.93 2pwwA1 ASN 19 HB2 -1.20 0.08 -0.01 -0.04 2.88 1.72 2pwwA1 ASN 19 HB3 -0.30 0.04 0.06 -0.04 2.79 2.56 2pwwA1 ASN 19 HD21 0.16 -0.03 -0.04 -0.04 7.03 7.07 2pwwA1 ASN 19 HD22 0.04 -0.01 -0.05 -0.04 7.74 7.68 2pwwA1 HIS 20 H -0.08 0.62 -0.12 -0.55 8.41 8.29 2pwwA1 HIS 20 HA -0.09 -0.01 0.34 -0.75 4.63 4.12 2pwwA1 HIS 20 HB2 -0.07 -0.03 0.12 -0.04 3.26 3.24 2pwwA1 HIS 20 HB3 -0.10 0.09 0.15 -0.04 3.20 3.30 2pwwA1 HIS 20 HD2 -0.02 -0.03 0.00 -0.04 6.97 6.87 2pwwA1 HIS 20 HE1 -0.03 0.00 -0.06 -0.04 7.75 7.62 2pwwA1 ALA 21 H -0.08 0.58 -0.08 -0.55 8.40 8.28 2pwwA1 ALA 21 HA -0.13 -0.01 0.41 -0.75 4.34 3.86 2pwwA1 ALA 21 HB3 -0.13 0.01 0.04 -0.04 1.41 1.30 2pwwA1 ALA 22 H -0.43 0.73 -0.08 -0.55 8.40 8.07 2pwwA1 ALA 22 HA -0.40 -0.01 0.41 -0.75 4.34 3.59 2pwwA1 ALA 22 HB3 -0.94 0.00 0.02 -0.04 1.41 0.44 2pwwA1 LYS 23 H -0.20 0.58 -0.12 -0.55 8.42 8.12 2pwwA1 LYS 23 HA 0.06 0.21 0.38 -0.75 4.32 4.22 2pwwA1 LYS 23 HB2 -0.10 0.07 0.12 -0.04 1.87 1.92 2pwwA1 LYS 23 HB3 -0.00 -0.08 0.08 -0.04 1.79 1.74 2pwwA1 LYS 23 HG2 -0.01 0.22 0.10 -0.04 1.46 1.73 2pwwA1 LYS 23 HG3 0.04 -0.11 0.00 -0.04 1.46 1.35 2pwwA1 LYS 23 HD2 0.11 -0.03 0.06 -0.04 1.69 1.79 2pwwA1 LYS 23 HD3 0.17 0.16 -0.05 -0.04 1.68 1.92 2pwwA1 LYS 23 HE2 0.27 0.01 -0.03 -0.04 2.99 3.20 2pwwA1 LYS 23 HE3 0.13 -0.02 0.00 -0.04 2.99 3.06 2pwwA1 SER 24 H -0.21 0.49 -0.30 -0.55 8.46 7.90 2pwwA1 SER 24 HA -0.12 -0.02 0.38 -0.75 4.49 3.98 2pwwA1 SER 24 HB2 -0.16 -0.11 0.11 -0.04 3.95 3.74 2pwwA1 SER 24 HB3 -0.48 0.08 0.12 -0.04 3.93 3.62 2pwwA1 LEU 25 H -0.01 0.41 -0.37 -0.55 8.37 7.85 2pwwA1 LEU 25 HA -0.05 0.11 0.81 -0.75 4.35 4.47 2pwwA1 LEU 25 HB2 0.15 0.08 0.09 -0.04 1.64 1.93 2pwwA1 LEU 25 HB3 -0.03 -0.09 0.17 -0.04 1.64 1.65 2pwwA1 LEU 25 HG -0.05 0.05 -0.13 -0.04 1.64 1.47 2pwwA1 LEU 25 HD13 -0.03 0.00 -0.14 -0.04 0.93 0.72 2pwwA1 LEU 25 HD23 -0.05 -0.01 -0.03 -0.04 0.89 0.76 2pwwA1 GLY 26 H 0.04 0.41 -0.34 -0.55 8.43 8.00 2pwwA1 GLY 26 HA2 0.06 0.02 0.27 -0.51 4.01 3.85 2pwwA1 GLY 26 HA3 0.04 0.02 0.42 -0.51 4.01 3.98 2pwwA1 PHE 27 H 0.34 0.41 -0.11 -0.55 8.34 8.43 2pwwA1 PHE 27 HA 0.19 0.17 0.61 -0.75 4.62 4.84 2pwwA1 PHE 27 HB2 -0.02 -0.04 -0.23 -0.04 3.15 2.82 2pwwA1 PHE 27 HB3 0.18 -0.04 -0.26 -0.04 3.06 2.89 2pwwA1 PHE 27 HD2 0.02 0.10 -0.38 -0.04 7.28 6.98 2pwwA1 PHE 27 HE2 -0.07 0.01 -0.14 -0.04 7.38 7.14 2pwwA1 PHE 27 HZ -0.11 -0.07 -0.15 -0.04 7.32 6.95 2pwwA1 ILE 28 H 0.23 0.65 0.36 -0.55 8.25 8.95 2pwwA1 ILE 28 HA 0.20 0.17 0.86 -0.75 4.18 4.66 2pwwA1 ILE 28 HB 0.10 0.02 -0.12 -0.04 1.89 1.85 2pwwA1 ILE 28 HG12 0.07 -0.04 0.02 -0.04 1.49 1.50 2pwwA1 ILE 28 HG13 0.11 0.10 0.08 -0.04 1.21 1.46 2pwwA1 ILE 28 HG23 0.11 -0.02 0.07 -0.04 0.93 1.06 2pwwA1 ILE 28 HD13 0.07 -0.03 0.02 -0.04 0.88 0.89 2pwwA1 HIS 29 H 0.28 0.12 0.11 -0.55 8.41 8.37 2pwwA1 HIS 29 HA -0.06 0.15 0.77 -0.75 4.63 4.74 2pwwA1 HIS 29 HB2 -0.40 0.05 0.14 -0.04 3.26 3.01 2pwwA1 HIS 29 HB3 0.03 -0.02 0.10 -0.04 3.20 3.28 2pwwA1 HIS 29 HD2 -0.11 -0.08 -0.10 -0.04 6.97 6.63 2pwwA1 HIS 29 HE1 -1.80 -0.03 -0.01 -0.04 7.75 5.86 2pwwA1 VAL 30 H -0.49 0.18 0.21 -0.55 8.24 7.59 2pwwA1 VAL 30 HA -0.29 0.07 0.48 -0.75 4.13 3.63 2pwwA1 VAL 30 HB -0.39 0.01 0.07 -0.04 2.12 1.78 2pwwA1 VAL 30 HG13 -0.23 -0.01 -0.22 -0.04 0.97 0.47 2pwwA1 VAL 30 HG23 -0.13 0.03 -0.05 -0.04 0.95 0.76 2pwwA1 ASP 31 H -0.28 0.14 0.07 -0.55 8.40 7.78 2pwwA1 ASP 31 HA -0.59 0.10 0.26 -0.75 4.63 3.64 2pwwA1 ASP 31 HB2 -0.04 0.03 0.10 -0.04 2.71 2.76 2pwwA1 ASP 31 HB3 -0.08 -0.01 0.17 -0.04 2.70 2.74 2pwwA1 GLN 32 H -0.84 0.84 -0.04 -0.55 8.47 7.88 2pwwA1 GLN 32 HA -0.17 0.08 0.70 -0.75 4.36 4.22 2pwwA1 GLN 32 HB2 -0.22 -0.04 -0.25 -0.04 2.15 1.60 2pwwA1 GLN 32 HB3 -0.27 0.02 0.01 -0.04 2.02 1.74 2pwwA1 GLN 32 HG2 -0.07 0.01 0.02 -0.04 2.40 2.32 2pwwA1 GLN 32 HG3 -0.08 -0.01 -0.07 -0.04 2.39 2.18 2pwwA1 GLN 32 HE21 0.01 -0.00 -0.16 -0.04 6.97 6.78 2pwwA1 GLN 32 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.59 2pwwA1 TRP 33 H 0.11 0.16 0.06 -0.55 7.97 7.75 2pwwA1 TRP 33 HA -0.03 0.19 0.75 -0.75 4.62 4.77 2pwwA1 TRP 33 HB2 -0.06 -0.02 0.12 -0.04 3.23 3.23 2pwwA1 TRP 33 HB3 -0.12 0.01 -0.03 -0.04 3.23 3.06 2pwwA1 TRP 33 HD1 -0.01 0.02 -0.10 -0.04 7.22 7.08 2pwwA1 TRP 33 HE1 0.03 0.00 -0.09 -0.04 10.20 10.10 2pwwA1 TRP 33 HE3 -0.06 0.00 -0.03 -0.04 7.59 7.46 2pwwA1 TRP 33 HZ2 0.15 -0.01 -0.07 -0.04 7.44 7.47 2pwwA1 TRP 33 HZ3 -0.18 0.00 -0.04 -0.04 7.13 6.87 2pwwA1 TRP 33 HH2 -0.09 -0.00 -0.05 -0.04 7.19 7.00 2pwwA1 ASP 34 H 0.01 0.36 0.16 -0.55 8.40 8.38 2pwwA1 ASP 34 HA 0.00 0.07 0.85 -0.75 4.63 4.80 2pwwA1 ASP 34 HB2 -0.02 0.05 -0.39 -0.04 2.71 2.30 2pwwA1 ASP 34 HB3 -0.06 0.33 0.15 -0.04 2.70 3.08 2pwwA1 TYR 35 H 0.06 0.16 0.17 -0.55 8.29 8.13 2pwwA1 TYR 35 HA -0.01 0.41 0.69 -0.75 4.56 4.90 2pwwA1 TYR 35 HB2 0.01 -0.02 0.13 -0.04 3.06 3.14 2pwwA1 TYR 35 HB3 -0.00 -0.04 0.16 -0.04 2.98 3.06 2pwwA1 TYR 35 HD2 0.01 0.04 0.07 -0.04 7.15 7.22 2pwwA1 TYR 35 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 2pwwA1 GLU 36 H 0.07 -0.01 -0.36 -0.55 8.60 7.75 2pwwA1 GLU 36 HA 0.07 0.18 0.85 -0.75 4.29 4.64 2pwwA1 GLU 36 HB2 0.09 0.01 0.01 -0.04 2.09 2.16 2pwwA1 GLU 36 HB3 0.11 0.06 0.10 -0.04 1.99 2.22 2pwwA1 GLU 36 HG2 0.09 0.07 -0.12 -0.04 2.34 2.33 2pwwA1 GLU 36 HG3 0.12 -0.12 -0.09 -0.04 2.34 2.21 2pwwA1 ARG 37 H -0.04 0.25 -0.03 -0.55 8.46 8.09 2pwwA1 ARG 37 HA -0.24 0.33 0.98 -0.75 4.34 4.66 2pwwA1 ARG 37 HB2 -0.01 -0.00 -0.21 -0.04 1.90 1.64 2pwwA1 ARG 37 HB3 -0.08 -0.10 -0.02 -0.04 1.80 1.56 2pwwA1 ARG 37 HG2 -0.32 0.00 -0.12 -0.04 1.67 1.19 2pwwA1 ARG 37 HG3 -0.98 0.11 0.03 -0.04 1.67 0.78 2pwwA1 ARG 37 HD2 -0.06 0.03 -0.07 -0.04 3.22 3.08 2pwwA1 ARG 37 HD3 0.19 -0.03 -0.08 -0.04 3.22 3.27 2pwwA1 VAL 38 H -0.27 0.68 0.26 -0.55 8.24 8.35 2pwwA1 VAL 38 HA -0.23 0.23 0.68 -0.75 4.13 4.06 2pwwA1 VAL 38 HB -0.05 -0.01 -0.05 -0.04 2.12 1.97 2pwwA1 VAL 38 HG13 0.04 0.02 -0.04 -0.04 0.97 0.95 2pwwA1 VAL 38 HG23 -0.52 0.03 0.07 -0.04 0.95 0.48 2pwwA1 PHE 40 HA 0.10 -0.07 0.23 -0.75 4.62 4.12 2pwwA1 PHE 40 HB2 -0.15 0.01 0.11 -0.04 3.15 3.08 2pwwA1 PHE 40 HB3 0.05 -0.02 -0.16 -0.04 3.06 2.88 2pwwA1 PHE 40 HD2 -0.04 0.15 -0.16 -0.04 7.28 7.19 2pwwA1 PHE 40 HE2 -0.05 -0.02 -0.14 -0.04 7.38 7.13 2pwwA1 PHE 40 HZ -0.16 -0.04 -0.16 -0.04 7.32 6.92 2pwwA1 ASP 41 H 0.25 0.70 0.31 -0.55 8.40 9.11 2pwwA1 ASP 41 HA 0.32 0.38 1.11 -0.75 4.63 5.68 2pwwA1 ASP 41 HB2 0.11 -0.02 0.05 -0.04 2.71 2.81 2pwwA1 ASP 41 HB3 0.16 -0.06 -0.15 -0.04 2.70 2.61 2pwwA1 TYR 42 H 0.15 0.71 0.34 -0.55 8.29 8.94 2pwwA1 TYR 42 HA -0.25 0.23 0.96 -0.75 4.56 4.76 2pwwA1 TYR 42 HB2 -1.60 0.06 -0.04 -0.04 3.06 1.44 2pwwA1 TYR 42 HB3 -0.47 -0.09 0.17 -0.04 2.98 2.56 2pwwA1 TYR 42 HD2 -0.28 0.05 -0.09 -0.04 7.15 6.79 2pwwA1 TYR 42 HE2 -0.11 -0.06 -0.02 -0.04 6.85 6.62 2pwwA1 LYS 43 H -0.24 0.24 0.10 -0.55 8.42 7.96 2pwwA1 LYS 43 HA -0.03 0.16 0.69 -0.75 4.32 4.40 2pwwA1 LYS 43 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 2pwwA1 LYS 43 HB3 -0.13 0.02 0.18 -0.04 1.79 1.82 2pwwA1 LYS 43 HG2 -0.02 -0.06 -0.23 -0.04 1.46 1.11 2pwwA1 LYS 43 HG3 0.10 0.03 -0.04 -0.04 1.46 1.50 2pwwA1 LYS 43 HD2 0.04 -0.00 -0.03 -0.04 1.69 1.65 2pwwA1 LYS 43 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 2pwwA1 LYS 43 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2pwwA1 LYS 43 HE3 0.04 -0.02 -0.05 -0.04 2.99 2.91 2pwwA1 ILE 44 H -0.02 0.77 0.35 -0.55 8.25 8.80 2pwwA1 ILE 44 HA -0.19 0.17 0.91 -0.75 4.18 4.32 2pwwA1 ILE 44 HB 0.08 -0.08 0.12 -0.04 1.89 1.97 2pwwA1 ILE 44 HG12 -0.11 0.06 -0.15 -0.04 1.49 1.24 2pwwA1 ILE 44 HG13 -0.18 0.11 -0.25 -0.04 1.21 0.85 2pwwA1 ILE 44 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.75 2pwwA1 ILE 44 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.73 2pwwA1 VAL 45 H 0.01 0.23 0.12 -0.55 8.24 8.05 2pwwA1 VAL 45 HA 0.14 0.13 0.96 -0.75 4.13 4.61 2pwwA1 VAL 45 HB 0.04 -0.00 0.14 -0.04 2.12 2.26 2pwwA1 VAL 45 HG13 0.05 -0.00 -0.13 -0.04 0.97 0.85 2pwwA1 VAL 45 HG23 0.03 0.01 -0.07 -0.04 0.95 0.87 2pwwA1 HIS 46 H 0.26 0.79 0.38 -0.55 8.41 9.30 2pwwA1 HIS 46 HA 0.11 0.12 0.82 -0.75 4.63 4.93 2pwwA1 HIS 46 HB2 0.13 0.04 -0.21 -0.04 3.26 3.18 2pwwA1 HIS 46 HB3 0.41 0.12 0.02 -0.04 3.20 3.71 2pwwA1 HIS 46 HD2 0.03 0.08 -0.02 -0.04 6.97 7.01 2pwwA1 HIS 46 HE1 0.13 0.05 0.04 -0.04 7.75 7.93 2pwwA1 HIS 47 H -0.55 0.13 0.15 -0.55 8.41 7.60 2pwwA1 HIS 47 HA -0.05 0.09 0.41 -0.75 4.63 4.33 2pwwA1 HIS 47 HB2 -0.19 0.02 0.15 -0.04 3.26 3.21 2pwwA1 HIS 47 HB3 -0.27 -0.07 0.15 -0.04 3.20 2.97 2pwwA1 HIS 47 HD2 0.04 -0.03 -0.08 -0.04 6.97 6.86 2pwwA1 HIS 47 HE1 0.00 0.01 0.00 -0.04 7.75 7.72 2pwwA1 GLU 48 H 0.59 -0.01 -0.22 -0.55 8.60 8.41 2pwwA1 GLU 48 HA -0.06 0.13 0.47 -0.75 4.29 4.07 2pwwA1 GLU 48 HB2 0.39 -0.04 0.02 -0.04 2.09 2.42 2pwwA1 GLU 48 HB3 0.15 0.06 0.13 -0.04 1.99 2.29 2pwwA1 GLU 48 HG2 0.15 0.06 0.00 -0.04 2.34 2.51 2pwwA1 GLU 48 HG3 0.37 -0.10 0.01 -0.04 2.34 2.57 2pwwA1 GLY 49 H 0.16 0.58 -0.31 -0.55 8.43 8.31 2pwwA1 GLY 49 HA2 -0.05 0.02 0.29 -0.51 4.01 3.75 2pwwA1 GLY 49 HA3 -0.23 0.19 0.84 -0.51 4.01 4.29 2pwwA1 THR 50 H -0.18 0.22 0.26 -0.55 8.28 8.02 2pwwA1 THR 50 HA 0.11 0.21 1.07 -0.75 4.39 5.03 2pwwA1 THR 50 HB 0.18 -0.06 0.16 -0.04 4.32 4.56 2pwwA1 THR 50 HG23 0.22 0.02 -0.11 -0.04 1.22 1.30 2pwwA1 PHE 51 H 0.28 0.82 0.44 -0.55 8.34 9.33 2pwwA1 PHE 51 HA -0.14 0.16 1.07 -0.75 4.62 4.95 2pwwA1 PHE 51 HB2 -0.04 -0.06 0.08 -0.04 3.15 3.09 2pwwA1 PHE 51 HB3 -0.08 0.12 0.08 -0.04 3.06 3.13 2pwwA1 PHE 51 HD2 0.10 0.14 -0.14 -0.04 7.28 7.34 2pwwA1 PHE 51 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.15 2pwwA1 PHE 51 HZ -0.09 -0.01 -0.11 -0.04 7.32 7.08 2pwwA1 TYR 52 H -0.41 0.57 0.28 -0.55 8.29 8.18 2pwwA1 TYR 52 HA -0.03 0.26 0.93 -0.75 4.56 4.97 2pwwA1 TYR 52 HB2 -0.02 0.04 -0.10 -0.04 3.06 2.94 2pwwA1 TYR 52 HB3 -0.08 -0.03 -0.14 -0.04 2.98 2.69 2pwwA1 TYR 52 HD2 -0.79 0.00 -0.25 -0.04 7.15 6.08 2pwwA1 TYR 52 HE2 -0.37 0.06 -0.25 -0.04 6.85 6.24 2pwwA1 LEU 53 H 0.06 0.65 0.29 -0.55 8.37 8.82 2pwwA1 LEU 53 HA -0.05 0.20 0.98 -0.75 4.35 4.73 2pwwA1 LEU 53 HB2 -0.06 -0.05 0.07 -0.04 1.64 1.56 2pwwA1 LEU 53 HB3 0.07 -0.00 0.23 -0.04 1.64 1.89 2pwwA1 LEU 53 HG 0.14 0.05 -0.29 -0.04 1.64 1.50 2pwwA1 LEU 53 HD13 -0.31 0.01 -0.14 -0.04 0.93 0.45 2pwwA1 LEU 53 HD23 -0.11 -0.02 -0.03 -0.04 0.89 0.69 2pwwA1 ARG 54 H 0.08 0.74 0.35 -0.55 8.46 9.08 2pwwA1 ARG 54 HA 0.26 0.34 0.98 -0.75 4.34 5.16 2pwwA1 ARG 54 HB2 0.31 -0.10 -0.14 -0.04 1.90 1.92 2pwwA1 ARG 54 HB3 0.17 0.04 0.15 -0.04 1.80 2.12 2pwwA1 ARG 54 HG2 0.10 0.01 -0.31 -0.04 1.67 1.43 2pwwA1 ARG 54 HG3 0.11 0.14 -0.23 -0.04 1.67 1.65 2pwwA1 ARG 54 HD2 0.14 -0.01 -0.11 -0.04 3.22 3.19 2pwwA1 ARG 54 HD3 0.04 -0.02 -0.18 -0.04 3.22 3.02 2pwwA1 VAL 55 H 0.22 0.85 0.29 -0.55 8.24 9.05 2pwwA1 VAL 55 HA 0.08 0.11 0.87 -0.75 4.13 4.45 2pwwA1 VAL 55 HB -0.08 0.02 0.17 -0.04 2.12 2.20 2pwwA1 VAL 55 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.76 2pwwA1 VAL 55 HG23 -0.01 -0.03 -0.14 -0.04 0.95 0.73 2pwwA1 PRO 56 HA -0.10 0.30 1.01 -0.51 4.44 5.14 2pwwA1 PRO 56 HB2 -0.04 -0.01 -0.06 -0.04 2.28 2.13 2pwwA1 PRO 56 HB3 -0.05 -0.04 0.02 -0.04 2.02 1.91 2pwwA1 PRO 56 HG2 0.18 0.07 0.01 -0.04 2.03 2.25 2pwwA1 PRO 56 HG3 0.10 -0.01 -0.04 -0.04 2.03 2.04 2pwwA1 PRO 56 HD2 0.10 0.10 0.11 -0.04 3.68 3.95 2pwwA1 PRO 56 HD3 0.10 0.22 -0.09 -0.04 3.65 3.83 2pwwA1 ALA 57 H -0.26 0.62 0.31 -0.55 8.40 8.53 2pwwA1 ALA 57 HA 0.06 0.30 0.76 -0.75 4.34 4.71 2pwwA1 ALA 57 HB3 0.14 -0.03 -0.17 -0.04 1.41 1.31 2pwwA1 TYR 58 H 0.19 0.45 0.23 -0.55 8.29 8.60 2pwwA1 TYR 58 HA 0.04 0.24 1.04 -0.75 4.56 5.13 2pwwA1 TYR 58 HB2 0.04 0.00 0.11 -0.04 3.06 3.17 2pwwA1 TYR 58 HB3 0.03 0.08 0.04 -0.04 2.98 3.09 2pwwA1 TYR 58 HD2 0.03 0.12 -0.04 -0.04 7.15 7.21 2pwwA1 TYR 58 HE2 0.02 0.01 -0.12 -0.04 6.85 6.72 2pwwA1 ALA 59 H 0.12 0.62 0.28 -0.55 8.40 8.88 2pwwA1 ALA 59 HA 0.08 0.02 0.42 -0.75 4.34 4.11 2pwwA1 ALA 59 HB3 0.06 0.05 0.17 -0.04 1.41 1.64 2pwwA1 VAL 60 H 0.07 0.64 0.39 -0.55 8.24 8.79 2pwwA1 VAL 60 HA 0.06 0.16 0.92 -0.75 4.13 4.51 2pwwA1 VAL 60 HB 0.06 -0.01 -0.02 -0.04 2.12 2.10 2pwwA1 VAL 60 HG13 0.04 -0.02 -0.10 -0.04 0.97 0.84 2pwwA1 VAL 60 HG23 0.07 0.02 -0.15 -0.04 0.95 0.84 2pwwA1 LYS 61 H 0.05 0.35 0.25 -0.55 8.42 8.52 2pwwA1 LYS 61 HA 0.03 0.14 0.89 -0.75 4.32 4.63 2pwwA1 LYS 61 HB2 0.03 -0.06 0.20 -0.04 1.87 2.00 2pwwA1 LYS 61 HB3 0.02 -0.02 0.09 -0.04 1.79 1.84 2pwwA1 LYS 61 HG2 0.02 0.10 -0.02 -0.04 1.46 1.52 2pwwA1 LYS 61 HG3 0.03 -0.06 -0.45 -0.04 1.46 0.94 2pwwA1 LYS 61 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 2pwwA1 LYS 61 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 2pwwA1 LYS 61 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2pwwA1 LYS 61 HE3 0.02 0.04 -0.05 -0.04 2.99 2.95 2pwwA1 GLY 62 H 0.02 0.13 0.06 -0.55 8.43 8.10 2pwwA1 GLY 62 HA2 0.01 -0.01 0.38 -0.51 4.01 3.88 2pwwA1 GLY 62 HA3 0.02 0.14 0.85 -0.51 4.01 4.52 2pwwA1 GLU 63 H 0.02 0.08 0.17 -0.55 8.60 8.32 2pwwA1 GLU 63 HA 0.05 0.27 0.88 -0.75 4.29 4.73 2pwwA1 GLU 63 HB2 0.17 0.11 0.16 -0.04 2.09 2.49 2pwwA1 GLU 63 HB3 0.02 -0.07 0.07 -0.04 1.99 1.96 2pwwA1 GLU 63 HG2 0.10 -0.04 -0.34 -0.04 2.34 2.03 2pwwA1 GLU 63 HG3 0.14 0.02 -0.04 -0.04 2.34 2.42 2pwwA1 ILE 64 H -0.00 0.65 0.27 -0.55 8.25 8.61 2pwwA1 ILE 64 HA -0.40 0.03 0.67 -0.75 4.18 3.72 2pwwA1 ILE 64 HB -0.11 0.07 -0.16 -0.04 1.89 1.64 2pwwA1 ILE 64 HG12 -0.27 -0.01 -0.18 -0.04 1.49 0.99 2pwwA1 ILE 64 HG13 -0.06 -0.02 -0.19 -0.04 1.21 0.90 2pwwA1 ILE 64 HG23 -0.47 -0.00 -0.24 -0.04 0.93 0.17 2pwwA1 ILE 64 HD13 -0.01 -0.02 -0.44 -0.04 0.88 0.37 2pwwA1 PRO 65 HA -1.20 0.07 0.25 -0.51 4.44 3.06 2pwwA1 PRO 65 HB2 -0.05 0.02 0.11 -0.04 2.28 2.31 2pwwA1 PRO 65 HB3 -0.32 0.05 -0.00 -0.04 2.02 1.70 2pwwA1 PRO 65 HG2 -0.02 -0.00 -0.04 -0.04 2.03 1.94 2pwwA1 PRO 65 HG3 0.00 0.03 -0.00 -0.04 2.03 2.02 2pwwA1 PRO 65 HD2 -0.02 0.03 0.00 -0.04 3.68 3.65 2pwwA1 PRO 65 HD3 -0.10 0.18 0.41 -0.04 3.65 4.10 2pwwA1 ARG 66 H -0.11 0.46 0.13 -0.55 8.46 8.39 2pwwA1 ARG 66 HA 0.03 0.12 0.62 -0.75 4.34 4.35 2pwwA1 ARG 66 HB2 0.01 0.06 0.16 -0.04 1.90 2.09 2pwwA1 ARG 66 HB3 0.02 -0.06 0.17 -0.04 1.80 1.88 2pwwA1 ARG 66 HG2 0.04 -0.18 -0.01 -0.04 1.67 1.49 2pwwA1 ARG 66 HG3 0.03 0.06 0.10 -0.04 1.67 1.82 2pwwA1 ARG 66 HD2 0.02 0.03 0.04 -0.04 3.22 3.26 2pwwA1 ARG 66 HD3 0.02 -0.03 0.03 -0.04 3.22 3.21 2pwwA1 PRO 67 HA 0.32 0.04 0.33 -0.51 4.44 4.62 2pwwA1 PRO 67 HB2 0.08 0.02 0.08 -0.04 2.28 2.41 2pwwA1 PRO 67 HB3 0.10 0.03 0.13 -0.04 2.02 2.24 2pwwA1 PRO 67 HG2 0.07 0.03 0.12 -0.04 2.03 2.20 2pwwA1 PRO 67 HG3 0.12 0.10 0.13 -0.04 2.03 2.33 2pwwA1 PRO 67 HD2 0.07 0.04 0.24 -0.04 3.68 3.98 2pwwA1 PRO 67 HD3 0.09 0.27 0.34 -0.04 3.65 4.31 2pwwA1 SER 68 H 0.07 0.09 -0.20 -0.55 8.46 7.88 2pwwA1 SER 68 HA 0.07 0.12 0.64 -0.75 4.49 4.57 2pwwA1 SER 68 HB2 0.04 -0.02 0.04 -0.04 3.95 3.97 2pwwA1 SER 68 HB3 0.04 0.04 0.10 -0.04 3.93 4.06 2pwwA1 THR 69 H 0.08 0.26 -0.30 -0.55 8.28 7.78 2pwwA1 THR 69 HA 0.05 0.14 0.62 -0.75 4.39 4.44 2pwwA1 THR 69 HB 0.04 0.13 -0.01 -0.04 4.32 4.45 2pwwA1 THR 69 HG23 0.04 -0.00 -0.61 -0.04 1.22 0.61 2pwwA1 ILE 70 H 0.06 0.42 0.35 -0.55 8.25 8.53 2pwwA1 ILE 70 HA 0.08 0.17 0.59 -0.75 4.18 4.26 2pwwA1 ILE 70 HB 0.05 -0.13 0.23 -0.04 1.89 1.99 2pwwA1 ILE 70 HG12 0.04 0.00 -0.10 -0.04 1.49 1.40 2pwwA1 ILE 70 HG13 0.05 0.11 0.06 -0.04 1.21 1.38 2pwwA1 ILE 70 HG23 0.05 0.01 -0.15 -0.04 0.93 0.79 2pwwA1 ILE 70 HD13 0.03 -0.01 0.01 -0.04 0.88 0.87 2pwwA1 VAL 71 H 0.10 0.83 0.33 -0.55 8.24 8.95 2pwwA1 VAL 71 HA 0.11 0.22 1.03 -0.75 4.13 4.73 2pwwA1 VAL 71 HB 0.15 -0.03 -0.18 -0.04 2.12 2.02 2pwwA1 VAL 71 HG13 0.22 -0.01 -0.41 -0.04 0.97 0.72 2pwwA1 VAL 71 HG23 0.15 0.04 -0.23 -0.04 0.95 0.87 2pwwA1 GLN 72 H 0.15 0.71 0.28 -0.55 8.47 9.06 2pwwA1 GLN 72 HA 0.08 0.16 0.87 -0.75 4.36 4.72 2pwwA1 GLN 72 HB2 0.08 -0.04 0.01 -0.04 2.15 2.16 2pwwA1 GLN 72 HB3 0.15 -0.02 0.16 -0.04 2.02 2.27 2pwwA1 GLN 72 HG2 0.05 -0.07 -0.05 -0.04 2.40 2.29 2pwwA1 GLN 72 HG3 0.11 0.08 -0.28 -0.04 2.39 2.26 2pwwA1 GLN 72 HE21 0.04 0.48 0.10 -0.04 6.97 7.55 2pwwA1 GLN 72 HE22 0.06 0.48 -0.03 -0.04 7.69 8.16 2pwwA1 ILE 73 H 0.07 0.26 0.01 -0.55 8.25 8.04 2pwwA1 ILE 73 HA 0.11 0.21 0.58 -0.75 4.18 4.34 2pwwA1 ILE 73 HB 0.04 0.13 -0.08 -0.04 1.89 1.94 2pwwA1 ILE 73 HG12 0.04 -0.03 -0.12 -0.04 1.49 1.34 2pwwA1 ILE 73 HG13 0.05 -0.05 -0.06 -0.04 1.21 1.10 2pwwA1 ILE 73 HG23 0.03 0.02 -0.07 -0.04 0.93 0.87 2pwwA1 ILE 73 HD13 -0.03 0.02 -0.02 -0.04 0.88 0.80 2pwwA1 THR 75 HA 0.07 -0.08 0.25 -0.75 4.39 3.88 2pwwA1 THR 75 HB 0.06 -0.02 0.07 -0.04 4.32 4.38 2pwwA1 THR 75 HG23 0.06 0.03 -0.18 -0.04 1.22 1.09 2pwwA1 PRO 76 HA 0.08 0.33 0.75 -0.51 4.44 5.09 2pwwA1 PRO 76 HB2 0.05 -0.11 0.03 -0.04 2.28 2.21 2pwwA1 PRO 76 HB3 0.02 0.05 0.03 -0.04 2.02 2.08 2pwwA1 PRO 76 HG2 0.02 -0.05 0.07 -0.04 2.03 2.03 2pwwA1 PRO 76 HG3 0.03 0.07 0.09 -0.04 2.03 2.18 2pwwA1 PRO 76 HD2 0.10 0.23 0.27 -0.04 3.68 4.25 2pwwA1 PRO 76 HD3 0.06 0.05 0.15 -0.04 3.65 3.88 2pwwA1 ILE 77 H 0.08 0.55 0.41 -0.55 8.25 8.73 2pwwA1 ILE 77 HA 0.10 0.21 0.96 -0.75 4.18 4.70 2pwwA1 ILE 77 HB 0.08 -0.08 0.11 -0.04 1.89 1.96 2pwwA1 ILE 77 HG12 0.06 -0.06 -0.11 -0.04 1.49 1.34 2pwwA1 ILE 77 HG13 0.08 0.15 -0.54 -0.04 1.21 0.86 2pwwA1 ILE 77 HG23 0.02 -0.05 -0.18 -0.04 0.93 0.69 2pwwA1 ILE 77 HD13 0.09 -0.02 -0.02 -0.04 0.88 0.90 2pwwA1 LEU 78 H 0.02 0.79 0.37 -0.55 8.37 9.01 2pwwA1 LEU 78 HA -0.18 0.22 1.09 -0.75 4.35 4.73 2pwwA1 LEU 78 HB2 -0.05 -0.04 0.04 -0.04 1.64 1.55 2pwwA1 LEU 78 HB3 -0.18 0.01 0.15 -0.04 1.64 1.58 2pwwA1 LEU 78 HG -0.28 0.01 -0.28 -0.04 1.64 1.05 2pwwA1 LEU 78 HD13 -0.09 0.02 -0.13 -0.04 0.93 0.69 2pwwA1 LEU 78 HD23 -0.30 -0.03 -0.14 -0.04 0.89 0.37 2pwwA1 GLY 79 H -0.65 0.68 0.38 -0.55 8.43 8.29 2pwwA1 GLY 79 HA2 -0.05 0.18 0.85 -0.51 4.01 4.48 2pwwA1 GLY 79 HA3 -0.85 0.05 0.30 -0.51 4.01 3.01 2pwwA1 LYS 80 H -0.07 0.24 0.14 -0.55 8.42 8.18 2pwwA1 LYS 80 HA -0.50 0.14 0.95 -0.75 4.32 4.17 2pwwA1 LYS 80 HB2 -0.19 -0.01 -0.04 -0.04 1.87 1.58 2pwwA1 LYS 80 HB3 -0.49 -0.01 0.04 -0.04 1.79 1.29 2pwwA1 LYS 80 HG2 -0.99 0.17 -0.11 -0.04 1.46 0.49 2pwwA1 LYS 80 HG3 -1.15 -0.03 0.02 -0.04 1.46 0.26 2pwwA1 LYS 80 HD2 -0.25 0.00 0.01 -0.04 1.69 1.41 2pwwA1 LYS 80 HD3 -0.24 -0.00 0.01 -0.04 1.68 1.40 2pwwA1 LYS 80 HE2 -0.20 -0.02 0.06 -0.04 2.99 2.78 2pwwA1 LYS 80 HE3 -0.43 0.00 0.07 -0.04 2.99 2.59 2pwwA1 TYR 81 H -0.43 0.58 0.31 -0.55 8.29 8.21 2pwwA1 TYR 81 HA -0.32 0.08 0.70 -0.75 4.56 4.27 2pwwA1 TYR 81 HB2 -0.46 0.10 0.21 -0.04 3.06 2.87 2pwwA1 TYR 81 HB3 -1.38 -0.09 0.02 -0.04 2.98 1.49 2pwwA1 TYR 81 HD2 -0.17 -0.01 -0.13 -0.04 7.15 6.80 2pwwA1 TYR 81 HE2 -0.15 0.02 -0.15 -0.04 6.85 6.53 2pwwA1 TYR 82 H -0.06 0.17 0.01 -0.55 8.29 7.87 2pwwA1 TYR 82 HA -0.04 0.25 0.83 -0.75 4.56 4.85 2pwwA1 TYR 82 HB2 0.01 -0.05 -0.02 -0.04 3.06 2.96 2pwwA1 TYR 82 HB3 0.04 0.10 -0.21 -0.04 2.98 2.87 2pwwA1 TYR 82 HD2 -0.01 0.01 -0.04 -0.04 7.15 7.06 2pwwA1 TYR 82 HE2 -0.05 0.02 -0.01 -0.04 6.85 6.77 2pwwA1 TYR 83 H -0.09 0.19 -0.26 -0.55 8.29 7.58 2pwwA1 TYR 83 HA -0.01 0.03 0.29 -0.75 4.56 4.11 2pwwA1 TYR 83 HB2 -0.05 0.03 0.06 -0.04 3.06 3.06 2pwwA1 TYR 83 HB3 -0.07 0.05 0.04 -0.04 2.98 2.95 2pwwA1 TYR 83 HD2 -0.08 0.03 -0.02 -0.04 7.15 7.05 2pwwA1 TYR 83 HE2 -0.27 0.02 -0.03 -0.04 6.85 6.53 2pwwA1 PRO 84 HA 0.13 0.03 0.38 -0.51 4.44 4.47 2pwwA1 PRO 84 HB2 -0.03 0.05 0.05 -0.04 2.28 2.31 2pwwA1 PRO 84 HB3 -0.06 0.02 0.11 -0.04 2.02 2.05 2pwwA1 PRO 84 HG2 -0.32 0.04 0.05 -0.04 2.03 1.76 2pwwA1 PRO 84 HG3 -0.14 0.03 0.08 -0.04 2.03 1.97 2pwwA1 PRO 84 HD2 -0.69 0.10 0.44 -0.04 3.68 3.49 2pwwA1 PRO 84 HD3 -0.15 0.11 0.09 -0.04 3.65 3.66 2pwwA1 HIS 85 H -0.12 0.23 -0.00 -0.55 8.41 7.97 2pwwA1 HIS 85 HA 0.07 0.25 0.80 -0.75 4.63 4.99 2pwwA1 HIS 85 HB2 0.04 0.02 0.13 -0.04 3.26 3.40 2pwwA1 HIS 85 HB3 0.05 0.02 -0.05 -0.04 3.20 3.18 2pwwA1 HIS 85 HD2 0.08 -0.00 0.00 -0.04 6.97 7.01 2pwwA1 HIS 85 HE1 0.34 0.11 -0.00 -0.04 7.75 8.15 2pwwA1 GLY 86 H 0.26 0.60 0.12 -0.55 8.43 8.87 2pwwA1 GLY 86 HA2 0.20 -0.06 0.30 -0.51 4.01 3.93 2pwwA1 GLY 86 HA3 0.10 0.10 0.45 -0.51 4.01 4.15 2pwwA1 VAL 87 H 0.26 0.01 -0.31 -0.55 8.24 7.65 2pwwA1 VAL 87 HA -0.27 0.08 0.43 -0.75 4.13 3.61 2pwwA1 VAL 87 HB -0.52 -0.04 0.03 -0.04 2.12 1.55 2pwwA1 VAL 87 HG13 -0.79 -0.00 -0.18 -0.04 0.97 -0.05 2pwwA1 VAL 87 HG23 -0.41 0.01 -0.08 -0.04 0.95 0.44 2pwwA1 GLU 88 H -0.42 0.18 0.20 -0.55 8.60 8.02 2pwwA1 GLU 88 HA -0.45 0.12 0.79 -0.75 4.29 3.99 2pwwA1 GLU 88 HB2 -0.36 -0.04 0.12 -0.04 2.09 1.77 2pwwA1 GLU 88 HB3 -0.53 0.09 0.02 -0.04 1.99 1.54 2pwwA1 GLU 88 HG2 -2.11 0.05 -0.09 -0.04 2.34 0.15 2pwwA1 GLU 88 HG3 -0.58 0.05 0.11 -0.04 2.34 1.88 2pwwA1 TYR 89 H 0.05 0.14 0.16 -0.55 8.29 8.10 2pwwA1 TYR 89 HA -0.04 0.20 0.74 -0.75 4.56 4.70 2pwwA1 TYR 89 HB2 0.02 -0.01 0.12 -0.04 3.06 3.14 2pwwA1 TYR 89 HB3 -0.00 0.01 -0.01 -0.04 2.98 2.94 2pwwA1 TYR 89 HD2 0.03 0.03 -0.00 -0.04 7.15 7.16 2pwwA1 TYR 89 HE2 0.13 0.01 -0.03 -0.04 6.85 6.91 2pwwA1 GLU 90 H 0.11 0.10 0.07 -0.55 8.60 8.34 2pwwA1 GLU 90 HA 0.04 0.20 0.79 -0.75 4.29 4.57 2pwwA1 GLU 90 HB2 0.04 0.00 0.16 -0.04 2.09 2.25 2pwwA1 GLU 90 HB3 0.06 -0.00 0.03 -0.04 1.99 2.04 2pwwA1 GLU 90 HG2 0.10 -0.06 0.07 -0.04 2.34 2.41 2pwwA1 GLU 90 HG3 0.06 0.09 -0.04 -0.04 2.34 2.41 2pwwA1 GLY 91 H -0.04 0.13 -0.56 -0.55 8.43 7.42 2pwwA1 GLY 91 HA2 -0.09 0.05 0.18 -0.51 4.01 3.64 2pwwA1 GLY 91 HA3 -0.03 0.02 0.29 -0.51 4.01 3.77 2pwwA1 GLU 92 H -0.03 0.16 0.13 -0.55 8.60 8.32 2pwwA1 GLU 92 HA -0.06 0.11 0.62 -0.75 4.29 4.21 2pwwA1 GLU 92 HB2 -0.32 0.04 -0.06 -0.04 2.09 1.72 2pwwA1 GLU 92 HB3 0.13 0.10 -0.12 -0.04 1.99 2.05 2pwwA1 GLU 92 HG2 0.01 -0.08 -0.09 -0.04 2.34 2.14 2pwwA1 GLU 92 HG3 -0.01 0.00 0.01 -0.04 2.34 2.30 2pwwA1 THR 93 H -0.16 0.30 0.18 -0.55 8.28 8.04 2pwwA1 THR 93 HA -0.08 0.16 0.74 -0.75 4.39 4.46 2pwwA1 THR 93 HB -0.02 -0.04 -0.14 -0.04 4.32 4.08 2pwwA1 THR 93 HG23 0.01 0.01 0.02 -0.04 1.22 1.22 2pwwA1 PHE 94 H 0.12 0.23 0.07 -0.55 8.34 8.20 2pwwA1 PHE 94 HA -0.06 0.24 0.88 -0.75 4.62 4.93 2pwwA1 PHE 94 HB2 -0.06 -0.02 0.06 -0.04 3.15 3.09 2pwwA1 PHE 94 HB3 -0.19 -0.00 -0.04 -0.04 3.06 2.79 2pwwA1 PHE 94 HD2 -0.02 -0.03 -0.13 -0.04 7.28 7.05 2pwwA1 PHE 94 HE2 0.07 0.02 -0.34 -0.04 7.38 7.09 2pwwA1 PHE 94 HZ 0.03 0.05 -0.23 -0.04 7.32 7.13 2pwwA1 PRO 95 HA -0.04 0.08 0.43 -0.51 4.44 4.40 2pwwA1 PRO 95 HB2 -0.46 -0.20 0.01 -0.04 2.28 1.59 2pwwA1 PRO 95 HB3 -0.16 0.06 0.11 -0.04 2.02 1.98 2pwwA1 PRO 95 HG2 -0.74 0.03 0.03 -0.04 2.03 1.31 2pwwA1 PRO 95 HG3 -0.09 0.10 0.04 -0.04 2.03 2.03 2pwwA1 PRO 95 HD2 -0.56 0.12 0.14 -0.04 3.68 3.33 2pwwA1 PRO 95 HD3 -0.02 0.33 0.04 -0.04 3.65 3.96 2pwwA1 GLN 96 H -0.01 0.18 0.20 -0.55 8.47 8.29 2pwwA1 GLN 96 HA -0.01 0.16 0.44 -0.75 4.36 4.19 2pwwA1 GLN 96 HB2 0.00 0.06 0.17 -0.04 2.15 2.34 2pwwA1 GLN 96 HB3 0.01 -0.02 0.10 -0.04 2.02 2.07 2pwwA1 GLN 96 HG2 0.01 0.04 0.01 -0.04 2.40 2.42 2pwwA1 GLN 96 HG3 0.00 -0.03 -0.09 -0.04 2.39 2.23 2pwwA1 GLN 96 HE21 0.00 0.06 -0.01 -0.04 6.97 6.98 2pwwA1 GLN 96 HE22 0.01 -0.03 -0.01 -0.04 7.69 7.62 2pwwA1 ALA 97 H -0.02 0.08 -0.15 -0.55 8.40 7.76 2pwwA1 ALA 97 HA 0.01 0.10 0.36 -0.75 4.34 4.06 2pwwA1 ALA 97 HB3 0.07 0.02 0.03 -0.04 1.41 1.50 2pwwA1 VAL 98 H -0.21 0.10 -0.39 -0.55 8.24 7.20 2pwwA1 VAL 98 HA -0.14 0.09 0.46 -0.75 4.13 3.79 2pwwA1 VAL 98 HB -0.43 0.15 0.02 -0.04 2.12 1.82 2pwwA1 VAL 98 HG13 -0.57 0.02 -0.16 -0.04 0.97 0.22 2pwwA1 VAL 98 HG23 -0.74 -0.02 -0.05 -0.04 0.95 0.10 2pwwA1 ILE 99 H -0.08 0.45 -0.12 -0.55 8.25 7.95 2pwwA1 ILE 99 HA 0.11 0.05 0.38 -0.75 4.18 3.96 2pwwA1 ILE 99 HB 0.01 0.06 0.13 -0.04 1.89 2.05 2pwwA1 ILE 99 HG12 0.00 0.01 -0.02 -0.04 1.49 1.44 2pwwA1 ILE 99 HG13 -0.00 0.04 -0.08 -0.04 1.21 1.13 2pwwA1 ILE 99 HG23 0.08 -0.00 -0.12 -0.04 0.93 0.84 2pwwA1 ILE 99 HD13 -0.00 -0.01 -0.03 -0.04 0.88 0.79 2pwwA1 ASP 100 H -0.00 0.59 -0.18 -0.55 8.40 8.25 2pwwA1 ASP 100 HA 0.03 0.02 0.41 -0.75 4.63 4.33 2pwwA1 ASP 100 HB2 0.00 0.05 0.14 -0.04 2.71 2.86 2pwwA1 ASP 100 HB3 0.01 -0.02 -0.02 -0.04 2.70 2.63 2pwwA1 LYS 101 H -0.01 0.52 -0.11 -0.55 8.42 8.27 2pwwA1 LYS 101 HA -0.01 -0.01 0.48 -0.75 4.32 4.03 2pwwA1 LYS 101 HB2 0.02 0.02 0.17 -0.04 1.87 2.03 2pwwA1 LYS 101 HB3 -0.01 0.16 0.19 -0.04 1.79 2.09 2pwwA1 LYS 101 HG2 0.14 -0.02 -0.03 -0.04 1.46 1.50 2pwwA1 LYS 101 HG3 0.10 -0.00 -0.17 -0.04 1.46 1.35 2pwwA1 LYS 101 HD2 0.04 -0.04 0.07 -0.04 1.69 1.72 2pwwA1 LYS 101 HD3 0.10 -0.02 0.02 -0.04 1.68 1.73 2pwwA1 LYS 101 HE2 0.35 0.04 0.00 -0.04 2.99 3.34 2pwwA1 LYS 101 HE3 0.02 -0.01 0.01 -0.04 2.99 2.97 2pwwA1 CYS 102 H -0.06 0.49 -0.27 -0.55 8.50 8.10 2pwwA1 CYS 102 HA -0.18 0.02 0.41 -0.75 4.58 4.07 2pwwA1 CYS 102 HB2 -0.22 0.13 0.16 -0.04 2.97 3.00 2pwwA1 CYS 102 HB3 -1.00 -0.03 -0.04 -0.04 2.97 1.85 2pwwA1 ASN 103 H 0.01 0.66 0.02 -0.55 8.53 8.67 2pwwA1 ASN 103 HA 0.03 -0.01 0.40 -0.75 4.76 4.43 2pwwA1 ASN 103 HB2 0.05 0.07 0.17 -0.04 2.88 3.14 2pwwA1 ASN 103 HB3 0.05 -0.04 0.00 -0.04 2.79 2.77 2pwwA1 ASN 103 HD21 0.10 -0.04 -0.04 -0.04 7.03 7.00 2pwwA1 ASN 103 HD22 0.08 -0.04 -0.07 -0.04 7.74 7.67 2pwwA1 ASN 104 H -0.02 0.60 -0.15 -0.55 8.53 8.41 2pwwA1 ASN 104 HA -0.02 0.01 0.50 -0.75 4.76 4.49 2pwwA1 ASN 104 HB2 -0.03 0.11 0.16 -0.04 2.88 3.07 2pwwA1 ASN 104 HB3 -0.03 -0.04 0.02 -0.04 2.79 2.70 2pwwA1 ASN 104 HD21 -0.00 -0.09 -0.05 -0.04 7.03 6.85 2pwwA1 ASN 104 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 2pwwA1 LYS 105 H -0.09 0.58 -0.06 -0.55 8.42 8.29 2pwwA1 LYS 105 HA -0.11 0.02 0.44 -0.75 4.32 3.92 2pwwA1 LYS 105 HB2 -0.27 0.06 0.15 -0.04 1.87 1.77 2pwwA1 LYS 105 HB3 -0.15 0.05 0.17 -0.04 1.79 1.81 2pwwA1 LYS 105 HG2 -0.62 -0.01 -0.04 -0.04 1.46 0.75 2pwwA1 LYS 105 HG3 0.04 -0.06 -0.16 -0.04 1.46 1.25 2pwwA1 LYS 105 HD2 -0.27 0.09 0.06 -0.04 1.69 1.53 2pwwA1 LYS 105 HD3 -0.22 -0.10 0.10 -0.04 1.68 1.42 2pwwA1 LYS 105 HE2 -0.72 -0.07 0.03 -0.04 2.99 2.19 2pwwA1 LYS 105 HE3 -1.96 0.01 0.02 -0.04 2.99 1.02 2pwwA1 LEU 106 H -0.08 0.67 -0.05 -0.55 8.37 8.36 2pwwA1 LEU 106 HA -0.01 0.02 0.42 -0.75 4.35 4.02 2pwwA1 LEU 106 HB2 -0.06 0.10 0.10 -0.04 1.64 1.73 2pwwA1 LEU 106 HB3 -0.03 -0.07 0.02 -0.04 1.64 1.52 2pwwA1 LEU 106 HG -0.18 0.13 0.05 -0.04 1.64 1.60 2pwwA1 LEU 106 HD13 -0.30 -0.02 -0.08 -0.04 0.93 0.48 2pwwA1 LEU 106 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.79 2pwwA1 ALA 107 H -0.03 0.47 -0.31 -0.55 8.40 7.99 2pwwA1 ALA 107 HA -0.01 0.03 0.43 -0.75 4.34 4.03 2pwwA1 ALA 107 HB3 -0.01 0.04 0.14 -0.04 1.41 1.53 2pwwA1 LEU 108 H -0.03 0.45 -0.18 -0.55 8.37 8.07 2pwwA1 LEU 108 HA -0.03 -0.01 0.39 -0.75 4.35 3.95 2pwwA1 LEU 108 HB2 -0.04 0.10 0.18 -0.04 1.64 1.84 2pwwA1 LEU 108 HB3 -0.04 0.13 0.18 -0.04 1.64 1.87 2pwwA1 LEU 108 HG -0.04 0.00 -0.02 -0.04 1.64 1.54 2pwwA1 LEU 108 HD13 -0.02 -0.02 0.03 -0.04 0.93 0.87 2pwwA1 LEU 108 HD23 -0.05 -0.00 0.01 -0.04 0.89 0.81 2pwwA1 LEU 109 H -0.03 0.70 -0.03 -0.55 8.37 8.46 2pwwA1 LEU 109 HA -0.08 -0.00 0.46 -0.75 4.35 3.97 2pwwA1 LEU 109 HB2 -0.05 0.06 0.06 -0.04 1.64 1.66 2pwwA1 LEU 109 HB3 -0.07 0.06 0.13 -0.04 1.64 1.71 2pwwA1 LEU 109 HG -0.17 -0.01 -0.26 -0.04 1.64 1.16 2pwwA1 LEU 109 HD13 -0.28 -0.01 -0.11 -0.04 0.93 0.49 2pwwA1 LEU 109 HD23 -0.41 -0.00 -0.07 -0.04 0.89 0.37 2pwwA1 ALA 110 H -0.04 0.66 -0.13 -0.55 8.40 8.35 2pwwA1 ALA 110 HA -0.04 -0.01 0.40 -0.75 4.34 3.93 2pwwA1 ALA 110 HB3 -0.02 0.01 0.11 -0.04 1.41 1.47 2pwwA1 LYS 111 H -0.03 0.45 -0.23 -0.55 8.42 8.06 2pwwA1 LYS 111 HA -0.02 0.01 0.53 -0.75 4.32 4.10 2pwwA1 LYS 111 HB2 -0.02 0.12 0.20 -0.04 1.87 2.13 2pwwA1 LYS 111 HB3 -0.02 -0.04 -0.08 -0.04 1.79 1.62 2pwwA1 LYS 111 HG2 -0.01 -0.07 0.00 -0.04 1.46 1.34 2pwwA1 LYS 111 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 2pwwA1 LYS 111 HD2 -0.02 0.22 -0.04 -0.04 1.69 1.81 2pwwA1 LYS 111 HD3 -0.01 -0.10 -0.02 -0.04 1.68 1.50 2pwwA1 LYS 111 HE2 -0.01 -0.08 -0.01 -0.04 2.99 2.84 2pwwA1 LYS 111 HE3 -0.01 -0.04 -0.09 -0.04 2.99 2.81 2pwwA1 THR 112 H -0.04 0.75 0.03 -0.55 8.28 8.47 2pwwA1 THR 112 HA -0.02 -0.02 0.37 -0.75 4.39 3.96 2pwwA1 THR 112 HB -0.06 0.01 0.13 -0.04 4.32 4.36 2pwwA1 THR 112 HG23 -0.02 -0.02 -0.06 -0.04 1.22 1.08 2pwwA1 ILE 113 H -0.06 0.62 -0.05 -0.55 8.25 8.21 2pwwA1 ILE 113 HA -0.05 -0.04 0.39 -0.75 4.18 3.72 2pwwA1 ILE 113 HB -0.06 0.12 0.07 -0.04 1.89 1.98 2pwwA1 ILE 113 HG12 -0.12 -0.06 -0.07 -0.04 1.49 1.20 2pwwA1 ILE 113 HG13 -0.12 0.09 0.06 -0.04 1.21 1.20 2pwwA1 ILE 113 HG23 -0.05 -0.03 -0.15 -0.04 0.93 0.66 2pwwA1 ILE 113 HD13 -0.15 -0.02 -0.07 -0.04 0.88 0.60 2pwwA1 LYS 114 H -0.03 0.34 -0.49 -0.55 8.42 7.69 2pwwA1 LYS 114 HA -0.02 0.03 0.30 -0.75 4.32 3.88 2pwwA1 LYS 114 HB2 -0.02 0.04 0.06 -0.04 1.87 1.91 2pwwA1 LYS 114 HB3 -0.02 0.09 0.14 -0.04 1.79 1.96 2pwwA1 LYS 114 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.43 2pwwA1 LYS 114 HG3 -0.01 -0.05 0.03 -0.04 1.46 1.39 2pwwA1 LYS 114 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.64 2pwwA1 LYS 114 HD3 -0.01 0.03 0.02 -0.04 1.68 1.68 2pwwA1 LYS 114 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 2pwwA1 LYS 114 HE3 -0.00 -0.04 0.00 -0.04 2.99 2.91