============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 10 1.000 2.061 3.703 14.250 -99.200 -91.000 PHE 26 1.000 0.111 0.373 18.345 -99.200 -91.000 TRP 39 1.040 -0.576 0.816 23.838 -99.200 -91.000 TRP6 39 1.020 1.591 1.430 23.107 -99.200 -91.000 TYR 49 0.840 4.999 18.843 -0.915 -99.200 -91.000 TYR 57 0.840 -12.022 5.906 -2.530 -99.200 -91.000 HIS 66 0.900 -6.354 -6.524 3.872 -99.200 -91.000 HIS 72 0.900 -4.665 11.131 10.495 -99.200 -91.000 PHE 82 1.000 10.052 16.030 16.932 -99.200 -91.000 PHE 85 1.000 2.264 11.529 20.011 -99.200 -91.000 TYR 87 0.840 8.336 3.402 21.906 -99.200 -91.000 TYR 119 0.840 10.123 -1.813 16.953 -99.200 -91.000 TYR 131 0.840 0.582 10.369 -4.997 -99.200 -91.000 TYR 132 0.840 4.284 9.884 -8.180 -99.200 -91.000 PHE 138 1.000 -1.853 2.967 -1.996 -99.200 -91.000 TYR 142 0.840 -3.523 -4.990 5.866 -99.200 -91.000 PHE 152 1.000 5.980 0.086 19.148 -99.200 -91.000 HIS 157 0.900 8.769 2.747 28.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 5pntA1 ALA 1 HA -0.00 -0.06 0.18 -0.75 4.34 3.70 5pntA1 ALA 1 HB3 0.00 -0.01 0.03 -0.04 1.41 1.38 5pntA1 GLU 2 H -0.01 0.24 0.15 -0.55 8.60 8.44 5pntA1 GLU 2 HA -0.01 0.11 0.50 -0.75 4.29 4.13 5pntA1 GLU 2 HB2 -0.01 0.15 -0.21 -0.04 2.09 1.98 5pntA1 GLU 2 HB3 -0.01 -0.07 -0.07 -0.04 1.99 1.79 5pntA1 GLU 2 HG2 -0.02 -0.05 -0.03 -0.04 2.34 2.21 5pntA1 GLU 2 HG3 -0.03 -0.02 -0.08 -0.04 2.34 2.18 5pntA1 GLN 3 H -0.03 0.35 0.18 -0.55 8.47 8.42 5pntA1 GLN 3 HA -0.04 0.03 0.43 -0.75 4.36 4.02 5pntA1 GLN 3 HB2 -0.03 0.15 -0.06 -0.04 2.15 2.17 5pntA1 GLN 3 HB3 -0.04 0.00 -0.14 -0.04 2.02 1.80 5pntA1 GLN 3 HG2 -0.04 0.01 0.03 -0.04 2.40 2.37 5pntA1 GLN 3 HG3 -0.10 0.22 0.06 -0.04 2.39 2.54 5pntA1 GLN 3 HE21 -0.03 -0.04 0.08 -0.04 6.97 6.94 5pntA1 GLN 3 HE22 -0.02 0.07 0.13 -0.04 7.69 7.82 5pntA1 ALA 4 H -0.09 0.11 0.14 -0.55 8.40 8.01 5pntA1 ALA 4 HA -0.10 0.03 0.56 -0.75 4.34 4.07 5pntA1 ALA 4 HB3 -0.15 0.01 0.07 -0.04 1.41 1.30 5pntA1 THR 5 H -0.13 0.08 0.20 -0.55 8.28 7.87 5pntA1 THR 5 HA -0.26 0.40 0.90 -0.75 4.39 4.68 5pntA1 THR 5 HB -0.09 0.03 0.09 -0.04 4.32 4.31 5pntA1 THR 5 HG23 -0.09 -0.04 0.11 -0.04 1.22 1.16 5pntA1 LYS 6 H -0.74 0.55 0.36 -0.55 8.42 8.03 5pntA1 LYS 6 HA -0.30 0.08 0.82 -0.75 4.32 4.16 5pntA1 LYS 6 HB2 -2.31 -0.01 0.03 -0.04 1.87 -0.46 5pntA1 LYS 6 HB3 -0.54 0.10 0.09 -0.04 1.79 1.40 5pntA1 LYS 6 HG2 -0.45 -0.22 -0.04 -0.04 1.46 0.71 5pntA1 LYS 6 HG3 -0.47 -0.06 -0.21 -0.04 1.46 0.67 5pntA1 LYS 6 HD2 -0.69 0.25 0.09 -0.04 1.69 1.30 5pntA1 LYS 6 HD3 -1.39 -0.02 -0.03 -0.04 1.68 0.19 5pntA1 LYS 6 HE2 -0.18 -0.00 -0.02 -0.04 2.99 2.75 5pntA1 LYS 6 HE3 -0.22 0.02 -0.08 -0.04 2.99 2.66 5pntA1 SER 7 H 0.02 0.13 0.26 -0.55 8.46 8.33 5pntA1 SER 7 HA 0.32 0.27 1.08 -0.75 4.49 5.40 5pntA1 SER 7 HB2 0.01 0.03 0.06 -0.04 3.95 4.01 5pntA1 SER 7 HB3 -0.07 0.07 -0.06 -0.04 3.93 3.83 5pntA1 VAL 8 H 0.37 0.71 0.39 -0.55 8.24 9.17 5pntA1 VAL 8 HA 0.10 0.19 1.02 -0.75 4.13 4.69 5pntA1 VAL 8 HB 0.14 0.06 -0.12 -0.04 2.12 2.16 5pntA1 VAL 8 HG13 -0.62 -0.00 -0.01 -0.04 0.97 0.30 5pntA1 VAL 8 HG23 -1.12 -0.02 -0.14 -0.04 0.95 -0.37 5pntA1 LEU 9 H -0.38 0.71 0.30 -0.55 8.37 8.45 5pntA1 LEU 9 HA -0.48 0.24 0.83 -0.75 4.35 4.18 5pntA1 LEU 9 HB2 -1.98 0.03 -0.06 -0.04 1.64 -0.41 5pntA1 LEU 9 HB3 -0.69 0.03 0.16 -0.04 1.64 1.09 5pntA1 LEU 9 HG -0.38 -0.03 -0.39 -0.04 1.64 0.80 5pntA1 LEU 9 HD13 -0.43 0.00 -0.35 -0.04 0.93 0.11 5pntA1 LEU 9 HD23 -0.52 -0.02 -0.15 -0.04 0.89 0.16 5pntA1 PHE 10 H -0.16 0.64 0.34 -0.55 8.34 8.61 5pntA1 PHE 10 HA -0.20 0.26 0.92 -0.75 4.62 4.85 5pntA1 PHE 10 HB2 -0.17 0.01 0.21 -0.04 3.15 3.16 5pntA1 PHE 10 HB3 -0.16 -0.10 0.09 -0.04 3.06 2.86 5pntA1 PHE 10 HD2 -0.21 0.06 0.01 -0.04 7.28 7.10 5pntA1 PHE 10 HE2 -0.41 0.04 -0.08 -0.04 7.38 6.89 5pntA1 PHE 10 HZ -0.98 0.06 -0.08 -0.04 7.32 6.28 5pntA1 VAL 11 H -0.00 0.67 0.32 -0.55 8.24 8.68 5pntA1 VAL 11 HA -0.03 0.36 1.17 -0.75 4.13 4.88 5pntA1 VAL 11 HB -0.04 -0.04 -0.10 -0.04 2.12 1.89 5pntA1 VAL 11 HG13 -0.02 -0.01 -0.16 -0.04 0.97 0.74 5pntA1 VAL 11 HG23 -0.14 0.03 -0.37 -0.04 0.95 0.43 5pntA1 CYS 12 H -0.01 0.56 0.40 -0.55 8.50 8.90 5pntA1 CYS 12 HA -0.00 0.08 0.64 -0.75 4.58 4.55 5pntA1 CYS 12 HB2 -0.01 -0.06 0.34 -0.04 2.97 3.19 5pntA1 CYS 12 HB3 -0.01 0.20 0.13 -0.04 2.97 3.25 5pntA1 LEU 13 H 0.00 0.13 0.24 -0.55 8.37 8.20 5pntA1 LEU 13 HA 0.03 0.12 0.67 -0.75 4.35 4.42 5pntA1 LEU 13 HB2 0.02 0.03 0.16 -0.04 1.64 1.81 5pntA1 LEU 13 HB3 -0.01 -0.08 0.23 -0.04 1.64 1.74 5pntA1 LEU 13 HG 0.03 0.02 -0.20 -0.04 1.64 1.44 5pntA1 LEU 13 HD13 0.10 0.01 0.04 -0.04 0.93 1.05 5pntA1 LEU 13 HD23 -0.02 0.02 0.02 -0.04 0.89 0.86 5pntA1 GLY 14 H 0.00 -0.09 0.08 -0.55 8.43 7.87 5pntA1 GLY 14 HA2 0.06 0.30 0.86 -0.51 4.01 4.72 5pntA1 GLY 14 HA3 0.01 0.06 0.23 -0.51 4.01 3.80 5pntA1 ASN 15 H 0.02 -0.17 -0.09 -0.55 8.53 7.74 5pntA1 ASN 15 HA 0.01 -0.09 0.15 -0.75 4.76 4.08 5pntA1 ASN 15 HB2 0.05 -0.02 -0.58 -0.04 2.88 2.29 5pntA1 ASN 15 HB3 0.08 0.24 -0.01 -0.04 2.79 3.06 5pntA1 ASN 15 HD21 -0.22 0.11 -0.33 -0.04 7.03 6.54 5pntA1 ASN 15 HD22 -0.04 -0.23 -0.19 -0.04 7.74 7.25 5pntA1 ILE 16 H 0.04 -0.32 -0.17 -0.55 8.25 7.25 5pntA1 ILE 16 HA 0.09 0.43 0.82 -0.75 4.18 4.76 5pntA1 ILE 16 HB 0.10 -0.01 -0.01 -0.04 1.89 1.93 5pntA1 ILE 16 HG12 0.01 -0.07 -0.16 -0.04 1.49 1.24 5pntA1 ILE 16 HG13 0.06 -0.20 -0.06 -0.04 1.21 0.98 5pntA1 ILE 16 HG23 0.07 0.11 -0.26 -0.04 0.93 0.81 5pntA1 ILE 16 HD13 0.04 0.03 -0.07 -0.04 0.88 0.84 5pntA1 CYS 17 H 0.05 -0.23 0.10 -0.55 8.50 7.87 5pntA1 CYS 17 HA 0.22 0.32 1.03 -0.75 4.58 5.39 5pntA1 CYS 17 HB2 0.02 -0.19 0.20 -0.04 2.97 2.96 5pntA1 CYS 17 HB3 -0.02 0.12 0.01 -0.04 2.97 3.05 5pntA1 ARG 18 H -0.00 -0.14 0.13 -0.55 8.46 7.90 5pntA1 ARG 18 HA -0.03 0.28 0.54 -0.75 4.34 4.38 5pntA1 ARG 18 HB2 -0.03 -0.22 0.20 -0.04 1.90 1.81 5pntA1 ARG 18 HB3 -0.05 0.14 -0.01 -0.04 1.80 1.84 5pntA1 ARG 18 HG2 -0.08 0.16 -0.06 -0.04 1.67 1.65 5pntA1 ARG 18 HG3 -0.08 -0.14 -0.00 -0.04 1.67 1.40 5pntA1 ARG 18 HD2 -0.04 0.12 -0.02 -0.04 3.22 3.23 5pntA1 ARG 18 HD3 -0.06 0.16 -0.51 -0.04 3.22 2.77 5pntA1 SER 19 H -0.03 -0.10 -0.02 -0.55 8.46 7.76 5pntA1 SER 19 HA -0.09 0.11 0.27 -0.75 4.49 4.03 5pntA1 SER 19 HB2 -0.00 0.20 -0.22 -0.04 3.95 3.88 5pntA1 SER 19 HB3 -0.01 -0.07 -0.30 -0.04 3.93 3.51 5pntA1 PRO 20 HA -0.22 0.14 0.30 -0.51 4.44 4.15 5pntA1 PRO 20 HB2 -0.01 0.09 -0.29 -0.04 2.28 2.03 5pntA1 PRO 20 HB3 -0.07 0.13 -0.15 -0.04 2.02 1.88 5pntA1 PRO 20 HG2 0.03 0.08 -0.50 -0.04 2.03 1.59 5pntA1 PRO 20 HG3 -0.10 0.18 -0.33 -0.04 2.03 1.74 5pntA1 PRO 20 HD2 -0.01 0.14 -0.91 -0.04 3.68 2.87 5pntA1 PRO 20 HD3 -0.03 -0.24 -0.35 -0.04 3.65 2.98 5pntA1 ILE 21 H -0.05 0.21 -0.50 -0.55 8.25 7.36 5pntA1 ILE 21 HA -0.01 0.13 0.40 -0.75 4.18 3.95 5pntA1 ILE 21 HB -0.02 0.12 0.11 -0.04 1.89 2.06 5pntA1 ILE 21 HG12 0.06 0.03 -0.08 -0.04 1.49 1.47 5pntA1 ILE 21 HG13 0.07 0.14 0.02 -0.04 1.21 1.40 5pntA1 ILE 21 HG23 0.06 -0.00 -0.20 -0.04 0.93 0.75 5pntA1 ILE 21 HD13 0.18 -0.05 0.01 -0.04 0.88 0.99 5pntA1 ALA 22 H -0.20 0.31 -0.09 -0.55 8.40 7.88 5pntA1 ALA 22 HA -0.38 0.07 0.36 -0.75 4.34 3.63 5pntA1 ALA 22 HB3 -0.62 0.00 0.05 -0.04 1.41 0.81 5pntA1 GLU 23 H -0.32 0.54 -0.21 -0.55 8.60 8.07 5pntA1 GLU 23 HA -0.13 0.02 0.29 -0.75 4.29 3.72 5pntA1 GLU 23 HB2 0.02 -0.02 -0.02 -0.04 2.09 2.03 5pntA1 GLU 23 HB3 -0.09 0.07 0.05 -0.04 1.99 1.97 5pntA1 GLU 23 HG2 0.10 0.02 -0.28 -0.04 2.34 2.13 5pntA1 GLU 23 HG3 0.17 -0.02 -0.23 -0.04 2.34 2.23 5pntA1 ALA 24 H -0.09 0.46 -0.26 -0.55 8.40 7.97 5pntA1 ALA 24 HA 0.02 0.03 0.39 -0.75 4.34 4.03 5pntA1 ALA 24 HB3 0.00 0.05 0.08 -0.04 1.41 1.50 5pntA1 VAL 25 H -0.11 0.51 -0.27 -0.55 8.24 7.83 5pntA1 VAL 25 HA -0.04 0.06 0.42 -0.75 4.13 3.81 5pntA1 VAL 25 HB -0.18 0.06 0.09 -0.04 2.12 2.05 5pntA1 VAL 25 HG13 -0.17 -0.02 -0.26 -0.04 0.97 0.49 5pntA1 VAL 25 HG23 -0.11 0.00 -0.04 -0.04 0.95 0.76 5pntA1 PHE 26 H -0.05 0.55 -0.12 -0.55 8.34 8.17 5pntA1 PHE 26 HA -0.13 0.02 0.38 -0.75 4.62 4.13 5pntA1 PHE 26 HB2 -0.18 0.01 0.08 -0.04 3.15 3.02 5pntA1 PHE 26 HB3 0.03 0.07 0.11 -0.04 3.06 3.24 5pntA1 PHE 26 HD2 -0.01 -0.01 -0.12 -0.04 7.28 7.10 5pntA1 PHE 26 HE2 -0.34 0.04 -0.12 -0.04 7.38 6.91 5pntA1 PHE 26 HZ -1.99 0.06 -0.12 -0.04 7.32 5.23 5pntA1 ARG 27 H 0.12 0.68 -0.05 -0.55 8.46 8.66 5pntA1 ARG 27 HA 0.05 -0.01 0.34 -0.75 4.34 3.96 5pntA1 ARG 27 HB2 0.12 0.10 0.12 -0.04 1.90 2.19 5pntA1 ARG 27 HB3 0.04 0.12 0.12 -0.04 1.80 2.04 5pntA1 ARG 27 HG2 0.05 -0.02 -0.06 -0.04 1.67 1.60 5pntA1 ARG 27 HG3 0.10 -0.02 0.05 -0.04 1.67 1.76 5pntA1 ARG 27 HD2 0.06 0.04 -0.02 -0.04 3.22 3.26 5pntA1 ARG 27 HD3 0.07 -0.02 -0.01 -0.04 3.22 3.21 5pntA1 LYS 28 H -0.04 0.42 -0.38 -0.55 8.42 7.87 5pntA1 LYS 28 HA -0.03 0.01 0.37 -0.75 4.32 3.92 5pntA1 LYS 28 HB2 -0.01 0.05 0.12 -0.04 1.87 1.98 5pntA1 LYS 28 HB3 -0.04 0.10 0.11 -0.04 1.79 1.92 5pntA1 LYS 28 HG2 -0.04 -0.02 -0.25 -0.04 1.46 1.11 5pntA1 LYS 28 HG3 -0.02 -0.05 0.06 -0.04 1.46 1.41 5pntA1 LYS 28 HD2 0.01 0.03 0.02 -0.04 1.69 1.70 5pntA1 LYS 28 HD3 0.01 -0.00 -0.03 -0.04 1.68 1.62 5pntA1 LYS 28 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 5pntA1 LYS 28 HE3 0.01 0.07 -0.04 -0.04 2.99 3.00 5pntA1 LEU 29 H -0.17 0.47 -0.12 -0.55 8.37 8.00 5pntA1 LEU 29 HA -0.13 0.02 0.47 -0.75 4.35 3.95 5pntA1 LEU 29 HB2 -0.29 0.16 0.23 -0.04 1.64 1.69 5pntA1 LEU 29 HB3 -0.40 -0.00 -0.03 -0.04 1.64 1.16 5pntA1 LEU 29 HG -0.13 -0.02 0.04 -0.04 1.64 1.49 5pntA1 LEU 29 HD13 -0.14 0.01 -0.15 -0.04 0.93 0.62 5pntA1 LEU 29 HD23 -0.14 -0.01 -0.02 -0.04 0.89 0.68 5pntA1 VAL 30 H -0.41 0.58 -0.13 -0.55 8.24 7.74 5pntA1 VAL 30 HA -0.22 0.05 0.34 -0.75 4.13 3.54 5pntA1 VAL 30 HB -0.09 -0.08 -0.28 -0.04 2.12 1.63 5pntA1 VAL 30 HG13 -0.98 0.02 -0.08 -0.04 0.97 -0.11 5pntA1 VAL 30 HG23 -0.15 0.06 -0.01 -0.04 0.95 0.81 5pntA1 THR 31 H -0.09 0.47 -0.21 -0.55 8.28 7.90 5pntA1 THR 31 HA -0.01 -0.08 0.51 -0.75 4.39 4.06 5pntA1 THR 31 HB -0.03 0.13 0.18 -0.04 4.32 4.56 5pntA1 THR 31 HG23 0.00 -0.02 -0.02 -0.04 1.22 1.15 5pntA1 ASP 32 H -0.06 0.54 -0.18 -0.55 8.40 8.15 5pntA1 ASP 32 HA -0.02 0.03 0.47 -0.75 4.63 4.35 5pntA1 ASP 32 HB2 -0.06 0.15 0.19 -0.04 2.71 2.94 5pntA1 ASP 32 HB3 -0.04 -0.07 0.04 -0.04 2.70 2.60 5pntA1 GLN 33 H -0.07 0.29 -0.28 -0.55 8.47 7.87 5pntA1 GLN 33 HA -0.03 0.10 0.64 -0.75 4.36 4.32 5pntA1 GLN 33 HB2 -0.07 -0.04 0.06 -0.04 2.15 2.06 5pntA1 GLN 33 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.00 5pntA1 GLN 33 HG2 -0.09 0.13 0.03 -0.04 2.40 2.43 5pntA1 GLN 33 HG3 -0.12 -0.07 -0.09 -0.04 2.39 2.08 5pntA1 GLN 33 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.86 5pntA1 GLN 33 HE22 -0.05 0.01 -0.04 -0.04 7.69 7.57 5pntA1 ASN 34 H -0.01 0.28 -0.46 -0.55 8.53 7.78 5pntA1 ASN 34 HA 0.01 0.03 0.31 -0.75 4.76 4.36 5pntA1 ASN 34 HB2 0.01 0.27 0.05 -0.04 2.88 3.16 5pntA1 ASN 34 HB3 0.01 -0.07 0.21 -0.04 2.79 2.90 5pntA1 ASN 34 HD21 -0.00 -0.03 -0.06 -0.04 7.03 6.90 5pntA1 ASN 34 HD22 0.00 0.02 -0.11 -0.04 7.74 7.62 5pntA1 ILE 35 H 0.02 0.41 -0.16 -0.55 8.25 7.97 5pntA1 ILE 35 HA 0.08 0.22 0.92 -0.75 4.18 4.64 5pntA1 ILE 35 HB 0.22 -0.05 0.11 -0.04 1.89 2.14 5pntA1 ILE 35 HG12 0.01 0.02 -0.10 -0.04 1.49 1.37 5pntA1 ILE 35 HG13 0.08 -0.07 -0.14 -0.04 1.21 1.03 5pntA1 ILE 35 HG23 0.06 0.07 -0.18 -0.04 0.93 0.84 5pntA1 ILE 35 HD13 0.07 0.01 -0.07 -0.04 0.88 0.86 5pntA1 SER 36 H 0.06 0.20 -0.16 -0.55 8.46 8.01 5pntA1 SER 36 HA 0.16 0.06 0.22 -0.75 4.49 4.17 5pntA1 SER 36 HB2 0.08 0.04 0.01 -0.04 3.95 4.04 5pntA1 SER 36 HB3 0.03 -0.02 -0.19 -0.04 3.93 3.72 5pntA1 GLU 37 H 0.08 0.11 -0.30 -0.55 8.60 7.94 5pntA1 GLU 37 HA 0.07 0.10 0.40 -0.75 4.29 4.10 5pntA1 GLU 37 HB2 0.04 0.04 -0.04 -0.04 2.09 2.09 5pntA1 GLU 37 HB3 0.03 0.02 0.03 -0.04 1.99 2.03 5pntA1 GLU 37 HG2 0.04 0.00 -0.00 -0.04 2.34 2.34 5pntA1 GLU 37 HG3 0.04 -0.08 -0.02 -0.04 2.34 2.24 5pntA1 ASN 38 H 0.14 0.37 -0.49 -0.55 8.53 8.00 5pntA1 ASN 38 HA -0.06 0.10 0.53 -0.75 4.76 4.59 5pntA1 ASN 38 HB2 0.08 0.11 0.02 -0.04 2.88 3.05 5pntA1 ASN 38 HB3 -0.17 0.07 0.09 -0.04 2.79 2.74 5pntA1 ASN 38 HD21 0.00 -0.01 -0.19 -0.04 7.03 6.79 5pntA1 ASN 38 HD22 -0.02 0.07 -0.29 -0.04 7.74 7.46 5pntA1 TRP 39 H 0.28 0.40 -0.33 -0.55 7.97 7.77 5pntA1 TRP 39 HA 0.10 0.39 1.14 -0.75 4.62 5.50 5pntA1 TRP 39 HB2 0.13 -0.00 0.00 -0.04 3.23 3.33 5pntA1 TRP 39 HB3 0.28 -0.08 -0.22 -0.04 3.23 3.17 5pntA1 TRP 39 HD1 0.04 0.18 -0.16 -0.04 7.22 7.24 5pntA1 TRP 39 HE1 0.04 0.02 -0.10 -0.04 10.20 10.12 5pntA1 TRP 39 HE3 0.26 -0.01 -0.26 -0.04 7.59 7.54 5pntA1 TRP 39 HZ2 0.03 0.05 -0.12 -0.04 7.44 7.36 5pntA1 TRP 39 HZ3 0.26 -0.08 -0.30 -0.04 7.13 6.97 5pntA1 TRP 39 HH2 0.06 -0.03 -0.12 -0.04 7.19 7.06 5pntA1 ARG 40 H 0.31 0.65 0.37 -0.55 8.46 9.24 5pntA1 ARG 40 HA 0.20 0.12 0.82 -0.75 4.34 4.72 5pntA1 ARG 40 HB2 0.05 0.07 -0.06 -0.04 1.90 1.92 5pntA1 ARG 40 HB3 0.07 -0.08 0.18 -0.04 1.80 1.93 5pntA1 ARG 40 HG2 0.09 0.03 0.02 -0.04 1.67 1.76 5pntA1 ARG 40 HG3 -0.02 -0.00 -0.04 -0.04 1.67 1.56 5pntA1 ARG 40 HD2 0.01 -0.08 -0.14 -0.04 3.22 2.97 5pntA1 ARG 40 HD3 0.24 0.03 -0.39 -0.04 3.22 3.06 5pntA1 VAL 41 H 0.25 0.24 0.16 -0.55 8.24 8.34 5pntA1 VAL 41 HA 0.24 0.27 1.12 -0.75 4.13 5.01 5pntA1 VAL 41 HB 0.24 -0.01 0.06 -0.04 2.12 2.37 5pntA1 VAL 41 HG13 0.31 -0.00 -0.01 -0.04 0.97 1.23 5pntA1 VAL 41 HG23 0.44 0.02 -0.20 -0.04 0.95 1.18 5pntA1 ASP 42 H 0.08 0.55 0.43 -0.55 8.40 8.91 5pntA1 ASP 42 HA 0.14 0.13 0.62 -0.75 4.63 4.77 5pntA1 ASP 42 HB2 0.27 0.08 -0.30 -0.04 2.71 2.72 5pntA1 ASP 42 HB3 0.01 -0.05 -0.03 -0.04 2.70 2.59 5pntA1 SER 43 H 0.10 0.34 0.22 -0.55 8.46 8.57 5pntA1 SER 43 HA -0.06 0.19 0.73 -0.75 4.49 4.59 5pntA1 SER 43 HB2 -0.08 -0.10 -0.03 -0.04 3.95 3.69 5pntA1 SER 43 HB3 -0.01 0.05 -0.07 -0.04 3.93 3.86 5pntA1 ALA 44 H -0.06 0.55 0.34 -0.55 8.40 8.69 5pntA1 ALA 44 HA 0.07 0.19 0.69 -0.75 4.34 4.54 5pntA1 ALA 44 HB3 -0.04 0.01 -0.25 -0.04 1.41 1.08 5pntA1 ALA 45 H 0.02 0.64 0.38 -0.55 8.40 8.89 5pntA1 ALA 45 HA 0.01 0.15 0.92 -0.75 4.34 4.67 5pntA1 ALA 45 HB3 0.04 0.06 -0.21 -0.04 1.41 1.25 5pntA1 THR 46 H 0.03 0.28 0.36 -0.55 8.28 8.40 5pntA1 THR 46 HA 0.03 0.13 0.63 -0.75 4.39 4.43 5pntA1 THR 46 HB 0.04 0.06 0.08 -0.04 4.32 4.46 5pntA1 THR 46 HG23 0.03 0.01 -0.01 -0.04 1.22 1.20 5pntA1 SER 47 H 0.05 0.23 0.11 -0.55 8.46 8.31 5pntA1 SER 47 HA -0.00 0.32 1.01 -0.75 4.49 5.06 5pntA1 SER 47 HB2 -0.04 -0.04 0.14 -0.04 3.95 3.98 5pntA1 SER 47 HB3 0.10 0.01 0.02 -0.04 3.93 4.02 5pntA1 GLY 48 H -0.15 0.20 0.14 -0.55 8.43 8.07 5pntA1 GLY 48 HA2 -0.03 0.17 0.60 -0.51 4.01 4.25 5pntA1 GLY 48 HA3 -0.08 0.11 0.33 -0.51 4.01 3.85 5pntA1 TYR 49 H -0.03 0.02 -0.27 -0.55 8.29 7.46 5pntA1 TYR 49 HA -0.01 0.13 0.34 -0.75 4.56 4.27 5pntA1 TYR 49 HB2 -0.03 -0.08 0.02 -0.04 3.06 2.93 5pntA1 TYR 49 HB3 -0.04 0.04 -0.11 -0.04 2.98 2.83 5pntA1 TYR 49 HD2 -0.01 0.01 0.02 -0.04 7.15 7.12 5pntA1 TYR 49 HE2 -0.00 0.03 -0.00 -0.04 6.85 6.84 5pntA1 GLU 50 H 0.09 0.07 -0.25 -0.55 8.60 7.97 5pntA1 GLU 50 HA 0.06 0.30 0.88 -0.75 4.29 4.78 5pntA1 GLU 50 HB2 0.06 0.18 -0.01 -0.04 2.09 2.28 5pntA1 GLU 50 HB3 0.05 0.04 0.08 -0.04 1.99 2.12 5pntA1 GLU 50 HG2 0.06 -0.15 -0.37 -0.04 2.34 1.84 5pntA1 GLU 50 HG3 0.00 -0.18 -0.12 -0.04 2.34 2.01 5pntA1 ILE 51 H 0.03 0.23 -0.24 -0.55 8.25 7.71 5pntA1 ILE 51 HA 0.02 0.02 0.13 -0.75 4.18 3.61 5pntA1 ILE 51 HB 0.00 0.06 0.10 -0.04 1.89 2.02 5pntA1 ILE 51 HG12 0.01 -0.07 -0.07 -0.04 1.49 1.32 5pntA1 ILE 51 HG13 0.01 -0.13 -0.04 -0.04 1.21 1.00 5pntA1 ILE 51 HG23 0.00 0.02 -0.08 -0.04 0.93 0.83 5pntA1 ILE 51 HD13 -0.01 0.03 0.04 -0.04 0.88 0.90 5pntA1 GLY 52 H 0.00 0.58 0.26 -0.55 8.43 8.73 5pntA1 GLY 52 HA2 -0.01 -0.01 0.35 -0.51 4.01 3.83 5pntA1 GLY 52 HA3 0.00 0.11 0.61 -0.51 4.01 4.22 5pntA1 ASN 53 H 0.03 0.37 -0.01 -0.55 8.53 8.38 5pntA1 ASN 53 HA 0.03 0.19 0.76 -0.75 4.76 4.99 5pntA1 ASN 53 HB2 0.05 0.02 0.09 -0.04 2.88 2.99 5pntA1 ASN 53 HB3 0.05 0.06 0.04 -0.04 2.79 2.90 5pntA1 ASN 53 HD21 0.04 -0.01 -0.06 -0.04 7.03 6.97 5pntA1 ASN 53 HD22 0.05 -0.11 0.02 -0.04 7.74 7.65 5pntA1 PRO 54 HA 0.07 0.34 0.60 -0.51 4.44 4.93 5pntA1 PRO 54 HB2 0.07 0.05 0.13 -0.04 2.28 2.50 5pntA1 PRO 54 HB3 0.05 0.02 0.18 -0.04 2.02 2.23 5pntA1 PRO 54 HG2 0.07 0.00 0.04 -0.04 2.03 2.10 5pntA1 PRO 54 HG3 0.04 0.01 0.10 -0.04 2.03 2.15 5pntA1 PRO 54 HD2 0.04 0.03 0.25 -0.04 3.68 3.96 5pntA1 PRO 54 HD3 0.03 0.19 0.26 -0.04 3.65 4.09 5pntA1 PRO 55 HA 0.10 0.00 0.49 -0.51 4.44 4.52 5pntA1 PRO 55 HB2 0.05 -0.01 -0.15 -0.04 2.28 2.13 5pntA1 PRO 55 HB3 0.06 -0.00 -0.03 -0.04 2.02 2.01 5pntA1 PRO 55 HG2 0.08 0.05 -0.15 -0.04 2.03 1.97 5pntA1 PRO 55 HG3 0.12 0.01 -0.09 -0.04 2.03 2.03 5pntA1 PRO 55 HD2 0.08 0.09 0.15 -0.04 3.68 3.95 5pntA1 PRO 55 HD3 0.11 0.38 0.25 -0.04 3.65 4.34 5pntA1 ASP 56 H 0.12 0.53 0.19 -0.55 8.40 8.69 5pntA1 ASP 56 HA 0.11 0.10 0.41 -0.75 4.63 4.50 5pntA1 ASP 56 HB2 0.22 -0.02 -0.01 -0.04 2.71 2.85 5pntA1 ASP 56 HB3 0.19 -0.09 0.15 -0.04 2.70 2.91 5pntA1 TYR 57 H 0.15 0.22 0.21 -0.55 8.29 8.32 5pntA1 TYR 57 HA -0.05 0.15 0.38 -0.75 4.56 4.28 5pntA1 TYR 57 HB2 -0.04 0.10 0.16 -0.04 3.06 3.24 5pntA1 TYR 57 HB3 -0.08 -0.03 0.04 -0.04 2.98 2.88 5pntA1 TYR 57 HD2 -0.05 0.02 -0.04 -0.04 7.15 7.04 5pntA1 TYR 57 HE2 -0.04 0.04 -0.01 -0.04 6.85 6.79 5pntA1 ARG 58 H -0.20 0.06 -0.38 -0.55 8.46 7.39 5pntA1 ARG 58 HA -0.37 0.13 0.49 -0.75 4.34 3.84 5pntA1 ARG 58 HB2 -1.04 -0.03 -0.00 -0.04 1.90 0.79 5pntA1 ARG 58 HB3 -0.96 -0.01 -0.04 -0.04 1.80 0.75 5pntA1 ARG 58 HG2 -0.20 0.04 0.01 -0.04 1.67 1.47 5pntA1 ARG 58 HG3 -0.16 -0.04 -0.01 -0.04 1.67 1.43 5pntA1 ARG 58 HD2 -0.17 -0.04 -0.06 -0.04 3.22 2.91 5pntA1 ARG 58 HD3 -0.10 0.06 0.01 -0.04 3.22 3.14 5pntA1 GLY 59 H -0.35 0.30 -0.18 -0.55 8.43 7.65 5pntA1 GLY 59 HA2 -0.06 0.02 0.42 -0.51 4.01 3.88 5pntA1 GLY 59 HA3 0.05 0.09 0.30 -0.51 4.01 3.94 5pntA1 GLN 60 H -0.21 0.29 -0.32 -0.55 8.47 7.68 5pntA1 GLN 60 HA -0.10 0.08 0.32 -0.75 4.36 3.90 5pntA1 GLN 60 HB2 -0.20 -0.02 0.01 -0.04 2.15 1.91 5pntA1 GLN 60 HB3 -0.42 0.05 -0.05 -0.04 2.02 1.56 5pntA1 GLN 60 HG2 -0.03 -0.01 -0.04 -0.04 2.40 2.27 5pntA1 GLN 60 HG3 -0.00 0.02 -0.02 -0.04 2.39 2.34 5pntA1 GLN 60 HE21 -0.04 0.01 0.05 -0.04 6.97 6.95 5pntA1 GLN 60 HE22 -0.04 -0.03 0.06 -0.04 7.69 7.63 5pntA1 SER 61 H -0.43 0.38 -0.24 -0.55 8.46 7.63 5pntA1 SER 61 HA -0.26 0.08 0.46 -0.75 4.49 4.01 5pntA1 SER 61 HB2 -0.28 0.05 0.13 -0.04 3.95 3.81 5pntA1 SER 61 HB3 -0.21 -0.02 0.04 -0.04 3.93 3.70 5pntA1 CYS 62 H -0.20 0.38 -0.24 -0.55 8.50 7.89 5pntA1 CYS 62 HA -0.16 0.01 0.34 -0.75 4.58 4.02 5pntA1 CYS 62 HB2 -0.06 -0.02 0.09 -0.04 2.97 2.95 5pntA1 CYS 62 HB3 -0.02 0.18 0.14 -0.04 2.97 3.23 5pntA1 MET 63 H -0.08 0.47 -0.24 -0.55 8.47 8.06 5pntA1 MET 63 HA -0.02 -0.00 0.35 -0.75 4.52 4.10 5pntA1 MET 63 HB2 -0.04 0.07 0.12 -0.04 2.15 2.26 5pntA1 MET 63 HB3 0.00 0.23 -0.05 -0.04 2.03 2.17 5pntA1 MET 63 HG2 0.02 0.16 0.03 -0.04 2.63 2.80 5pntA1 MET 63 HG3 0.02 -0.04 -0.12 -0.04 2.56 2.39 5pntA1 MET 63 HE3 0.07 0.02 -0.13 -0.04 2.10 2.02 5pntA1 LYS 64 H -0.11 0.48 -0.17 -0.55 8.42 8.06 5pntA1 LYS 64 HA -0.06 0.06 0.37 -0.75 4.32 3.93 5pntA1 LYS 64 HB2 -0.12 0.07 0.15 -0.04 1.87 1.92 5pntA1 LYS 64 HB3 -0.08 -0.04 0.01 -0.04 1.79 1.64 5pntA1 LYS 64 HG2 -0.05 -0.01 0.00 -0.04 1.46 1.37 5pntA1 LYS 64 HG3 -0.09 0.21 0.09 -0.04 1.46 1.63 5pntA1 LYS 64 HD2 -0.08 -0.04 -0.04 -0.04 1.69 1.49 5pntA1 LYS 64 HD3 -0.05 -0.02 -0.01 -0.04 1.68 1.56 5pntA1 LYS 64 HE2 -0.02 0.00 -0.02 -0.04 2.99 2.91 5pntA1 LYS 64 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 5pntA1 ARG 65 H -0.19 0.42 -0.39 -0.55 8.46 7.75 5pntA1 ARG 65 HA -0.18 -0.00 0.44 -0.75 4.34 3.84 5pntA1 ARG 65 HB2 -0.30 0.11 0.21 -0.04 1.90 1.89 5pntA1 ARG 65 HB3 -0.64 -0.01 -0.03 -0.04 1.80 1.08 5pntA1 ARG 65 HG2 -0.21 -0.01 0.06 -0.04 1.67 1.47 5pntA1 ARG 65 HG3 -0.17 -0.02 0.03 -0.04 1.67 1.46 5pntA1 ARG 65 HD2 -0.26 -0.01 -0.01 -0.04 3.22 2.90 5pntA1 ARG 65 HD3 -0.14 -0.05 -0.01 -0.04 3.22 2.97 5pntA1 HIS 66 H -0.19 0.32 -0.36 -0.55 8.41 7.63 5pntA1 HIS 66 HA -0.10 0.14 0.81 -0.75 4.63 4.73 5pntA1 HIS 66 HB2 -0.28 0.02 0.08 -0.04 3.26 3.04 5pntA1 HIS 66 HB3 -0.08 -0.03 0.14 -0.04 3.20 3.18 5pntA1 HIS 66 HD2 -0.82 0.06 -0.11 -0.04 6.97 6.05 5pntA1 HIS 66 HE1 -0.11 -0.05 -0.03 -0.04 7.75 7.52 5pntA1 GLY 67 H -0.04 0.27 -0.41 -0.55 8.43 7.70 5pntA1 GLY 67 HA2 -0.01 -0.00 0.25 -0.51 4.01 3.74 5pntA1 GLY 67 HA3 0.01 0.01 0.29 -0.51 4.01 3.81 5pntA1 ILE 68 H 0.03 0.38 -0.29 -0.55 8.25 7.81 5pntA1 ILE 68 HA 0.03 0.18 0.57 -0.75 4.18 4.20 5pntA1 ILE 68 HB 0.06 -0.14 -0.05 -0.04 1.89 1.72 5pntA1 ILE 68 HG12 0.11 0.02 -0.16 -0.04 1.49 1.41 5pntA1 ILE 68 HG13 0.23 -0.11 -0.07 -0.04 1.21 1.22 5pntA1 ILE 68 HG23 0.04 0.02 -0.18 -0.04 0.93 0.76 5pntA1 ILE 68 HD13 0.08 0.01 -0.11 -0.04 0.88 0.83 5pntA1 PRO 69 HA 0.01 0.03 0.46 -0.51 4.44 4.43 5pntA1 PRO 69 HB2 0.02 -0.02 -0.04 -0.04 2.28 2.20 5pntA1 PRO 69 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 5pntA1 PRO 69 HG2 0.02 -0.00 0.11 -0.04 2.03 2.12 5pntA1 PRO 69 HG3 0.02 0.04 0.07 -0.04 2.03 2.11 5pntA1 PRO 69 HD2 0.02 0.07 0.25 -0.04 3.68 3.97 5pntA1 PRO 69 HD3 0.01 0.28 0.23 -0.04 3.65 4.13 5pntA1 MET 70 H 0.02 0.19 0.09 -0.55 8.47 8.22 5pntA1 MET 70 HA 0.04 0.13 0.71 -0.75 4.52 4.64 5pntA1 MET 70 HB2 0.02 0.10 -0.32 -0.04 2.15 1.91 5pntA1 MET 70 HB3 0.01 -0.04 -0.01 -0.04 2.03 1.96 5pntA1 MET 70 HG2 0.04 -0.05 -0.36 -0.04 2.63 2.22 5pntA1 MET 70 HG3 0.02 0.07 -0.10 -0.04 2.56 2.52 5pntA1 MET 70 HE3 0.01 -0.02 -0.28 -0.04 2.10 1.77 5pntA1 SER 71 H 0.07 0.32 0.10 -0.55 8.46 8.40 5pntA1 SER 71 HA 0.06 0.14 0.79 -0.75 4.49 4.74 5pntA1 SER 71 HB2 0.06 0.01 0.03 -0.04 3.95 4.01 5pntA1 SER 71 HB3 0.05 0.01 -0.02 -0.04 3.93 3.93 5pntA1 HIS 72 H 0.10 0.35 0.16 -0.55 8.41 8.47 5pntA1 HIS 72 HA 0.03 0.08 0.45 -0.75 4.63 4.45 5pntA1 HIS 72 HB2 0.03 0.15 -0.28 -0.04 3.26 3.12 5pntA1 HIS 72 HB3 0.03 -0.07 -0.19 -0.04 3.20 2.94 5pntA1 HIS 72 HD2 0.03 0.02 -0.37 -0.04 6.97 6.61 5pntA1 HIS 72 HE1 0.03 -0.01 0.15 -0.04 7.75 7.87 5pntA1 VAL 73 H -0.67 0.29 0.10 -0.55 8.24 7.41 5pntA1 VAL 73 HA -0.05 0.23 0.51 -0.75 4.13 4.06 5pntA1 VAL 73 HB -0.16 -0.04 0.09 -0.04 2.12 1.98 5pntA1 VAL 73 HG13 -0.05 0.06 -0.11 -0.04 0.97 0.83 5pntA1 VAL 73 HG23 -0.04 -0.00 -0.16 -0.04 0.95 0.71 5pntA1 ALA 74 H 0.02 0.67 0.10 -0.55 8.40 8.65 5pntA1 ALA 74 HA 0.17 0.03 0.51 -0.75 4.34 4.30 5pntA1 ALA 74 HB3 0.07 0.03 -0.02 -0.04 1.41 1.45 5pntA1 ARG 75 H 0.11 0.24 0.29 -0.55 8.46 8.55 5pntA1 ARG 75 HA 0.01 0.10 0.80 -0.75 4.34 4.50 5pntA1 ARG 75 HB2 0.01 0.01 0.13 -0.04 1.90 2.01 5pntA1 ARG 75 HB3 -0.02 0.11 -0.13 -0.04 1.80 1.72 5pntA1 ARG 75 HG2 0.09 0.08 0.11 -0.04 1.67 1.91 5pntA1 ARG 75 HG3 0.04 -0.06 -0.31 -0.04 1.67 1.30 5pntA1 ARG 75 HD2 0.03 0.02 -0.02 -0.04 3.22 3.20 5pntA1 ARG 75 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 5pntA1 GLN 76 H 0.01 0.16 0.15 -0.55 8.47 8.25 5pntA1 GLN 76 HA 0.02 0.08 0.89 -0.75 4.36 4.59 5pntA1 GLN 76 HB2 0.01 -0.05 -0.06 -0.04 2.15 2.01 5pntA1 GLN 76 HB3 0.01 -0.00 0.03 -0.04 2.02 2.01 5pntA1 GLN 76 HG2 0.02 0.24 -0.01 -0.04 2.40 2.60 5pntA1 GLN 76 HG3 0.01 0.03 -0.26 -0.04 2.39 2.13 5pntA1 GLN 76 HE21 -0.00 -0.09 0.00 -0.04 6.97 6.83 5pntA1 GLN 76 HE22 0.02 0.36 -0.04 -0.04 7.69 7.98 5pntA1 ILE 77 H -0.00 0.61 0.24 -0.55 8.25 8.55 5pntA1 ILE 77 HA -0.06 0.02 0.46 -0.75 4.18 3.84 5pntA1 ILE 77 HB -0.08 -0.06 -0.06 -0.04 1.89 1.65 5pntA1 ILE 77 HG12 -0.27 0.13 -0.12 -0.04 1.49 1.19 5pntA1 ILE 77 HG13 -0.28 -0.06 0.00 -0.04 1.21 0.82 5pntA1 ILE 77 HG23 0.04 0.03 -0.03 -0.04 0.93 0.93 5pntA1 ILE 77 HD13 -0.44 -0.01 -0.14 -0.04 0.88 0.25 5pntA1 THR 78 H -0.05 0.08 0.16 -0.55 8.28 7.91 5pntA1 THR 78 HA 0.06 0.31 0.92 -0.75 4.39 4.93 5pntA1 THR 78 HB 0.05 -0.10 0.15 -0.04 4.32 4.38 5pntA1 THR 78 HG23 0.03 0.07 -0.10 -0.04 1.22 1.18 5pntA1 LYS 79 H 0.10 0.22 0.15 -0.55 8.42 8.33 5pntA1 LYS 79 HA 0.35 0.16 0.35 -0.75 4.32 4.43 5pntA1 LYS 79 HB2 0.08 -0.05 0.14 -0.04 1.87 2.00 5pntA1 LYS 79 HB3 0.10 0.05 0.04 -0.04 1.79 1.93 5pntA1 LYS 79 HG2 0.08 0.11 0.01 -0.04 1.46 1.61 5pntA1 LYS 79 HG3 0.08 -0.05 0.07 -0.04 1.46 1.52 5pntA1 LYS 79 HD2 0.04 -0.04 0.05 -0.04 1.69 1.70 5pntA1 LYS 79 HD3 0.03 0.02 0.05 -0.04 1.68 1.74 5pntA1 LYS 79 HE2 0.01 0.13 0.00 -0.04 2.99 3.10 5pntA1 LYS 79 HE3 0.03 -0.05 0.02 -0.04 2.99 2.95 5pntA1 GLU 80 H 0.08 0.05 -0.17 -0.55 8.60 8.01 5pntA1 GLU 80 HA 0.08 0.14 0.44 -0.75 4.29 4.18 5pntA1 GLU 80 HB2 0.05 0.03 0.08 -0.04 2.09 2.21 5pntA1 GLU 80 HB3 0.05 -0.04 0.04 -0.04 1.99 2.00 5pntA1 GLU 80 HG2 0.03 0.00 -0.19 -0.04 2.34 2.15 5pntA1 GLU 80 HG3 0.03 0.03 0.03 -0.04 2.34 2.39 5pntA1 ASP 81 H 0.03 0.09 -0.30 -0.55 8.40 7.67 5pntA1 ASP 81 HA 0.22 0.05 0.25 -0.75 4.63 4.40 5pntA1 ASP 81 HB2 -0.29 0.20 0.08 -0.04 2.71 2.67 5pntA1 ASP 81 HB3 -0.24 0.03 -0.08 -0.04 2.70 2.37 5pntA1 PHE 82 H 0.07 0.29 -0.42 -0.55 8.34 7.72 5pntA1 PHE 82 HA 0.07 0.03 0.47 -0.75 4.62 4.44 5pntA1 PHE 82 HB2 0.03 0.21 0.10 -0.04 3.15 3.45 5pntA1 PHE 82 HB3 0.02 -0.00 0.10 -0.04 3.06 3.14 5pntA1 PHE 82 HD2 0.02 0.03 -0.01 -0.04 7.28 7.28 5pntA1 PHE 82 HE2 0.00 -0.05 -0.18 -0.04 7.38 7.12 5pntA1 PHE 82 HZ -0.00 -0.07 -0.07 -0.04 7.32 7.14 5pntA1 ALA 83 H 0.14 0.33 -0.20 -0.55 8.40 8.12 5pntA1 ALA 83 HA 0.07 0.01 0.71 -0.75 4.34 4.38 5pntA1 ALA 83 HB3 0.05 0.01 0.12 -0.04 1.41 1.56 5pntA1 THR 84 H 0.04 0.29 0.00 -0.55 8.28 8.07 5pntA1 THR 84 HA -0.09 0.18 0.61 -0.75 4.39 4.35 5pntA1 THR 84 HB -0.30 -0.00 -0.01 -0.04 4.32 3.96 5pntA1 THR 84 HG23 -0.05 0.01 -0.06 -0.04 1.22 1.08 5pntA1 PHE 85 H 0.16 0.32 -0.16 -0.55 8.34 8.11 5pntA1 PHE 85 HA -0.01 0.19 0.90 -0.75 4.62 4.94 5pntA1 PHE 85 HB2 -0.07 0.07 -0.07 -0.04 3.15 3.04 5pntA1 PHE 85 HB3 -0.03 0.02 -0.15 -0.04 3.06 2.86 5pntA1 PHE 85 HD2 -0.05 0.08 -0.25 -0.04 7.28 7.02 5pntA1 PHE 85 HE2 -0.01 0.00 -0.20 -0.04 7.38 7.13 5pntA1 PHE 85 HZ 0.00 -0.01 -0.16 -0.04 7.32 7.11 5pntA1 ASP 86 H 0.15 0.24 0.24 -0.55 8.40 8.49 5pntA1 ASP 86 HA -0.06 0.19 0.50 -0.75 4.63 4.51 5pntA1 ASP 86 HB2 0.17 0.15 0.27 -0.04 2.71 3.26 5pntA1 ASP 86 HB3 -0.15 -0.05 0.09 -0.04 2.70 2.55 5pntA1 TYR 87 H 0.25 0.35 0.22 -0.55 8.29 8.57 5pntA1 TYR 87 HA 0.07 0.22 1.02 -0.75 4.56 5.11 5pntA1 TYR 87 HB2 0.04 -0.02 0.16 -0.04 3.06 3.20 5pntA1 TYR 87 HB3 -0.11 -0.03 -0.05 -0.04 2.98 2.75 5pntA1 TYR 87 HD2 0.30 0.05 -0.02 -0.04 7.15 7.44 5pntA1 TYR 87 HE2 0.30 -0.02 0.01 -0.04 6.85 7.10 5pntA1 ILE 88 H 0.07 0.74 0.11 -0.55 8.25 8.63 5pntA1 ILE 88 HA -0.22 0.25 0.90 -0.75 4.18 4.36 5pntA1 ILE 88 HB 0.01 0.00 0.01 -0.04 1.89 1.86 5pntA1 ILE 88 HG12 -0.28 0.01 -0.11 -0.04 1.49 1.06 5pntA1 ILE 88 HG13 -0.04 -0.00 -0.54 -0.04 1.21 0.59 5pntA1 ILE 88 HG23 -0.11 -0.03 -0.17 -0.04 0.93 0.58 5pntA1 ILE 88 HD13 -0.23 0.02 -0.22 -0.04 0.88 0.40 5pntA1 LEU 89 H -0.31 0.53 0.18 -0.55 8.37 8.22 5pntA1 LEU 89 HA -0.05 0.35 1.03 -0.75 4.35 4.93 5pntA1 LEU 89 HB2 -0.35 -0.05 0.13 -0.04 1.64 1.33 5pntA1 LEU 89 HB3 -0.12 -0.05 -0.02 -0.04 1.64 1.41 5pntA1 LEU 89 HG -0.43 -0.05 -0.23 -0.04 1.64 0.89 5pntA1 LEU 89 HD13 -1.29 0.01 -0.09 -0.04 0.93 -0.48 5pntA1 LEU 89 HD23 -0.04 0.04 -0.21 -0.04 0.89 0.63 5pntA1 CYS 90 H 0.00 0.72 0.37 -0.55 8.50 9.05 5pntA1 CYS 90 HA -0.00 0.30 1.15 -0.75 4.58 5.28 5pntA1 CYS 90 HB2 0.01 -0.24 0.12 -0.04 2.97 2.81 5pntA1 CYS 90 HB3 -0.00 0.07 -0.10 -0.04 2.97 2.89 5pntA1 MET 91 H 0.00 0.15 0.36 -0.55 8.47 8.43 5pntA1 MET 91 HA -0.00 0.18 0.96 -0.75 4.52 4.91 5pntA1 MET 91 HB2 -0.01 -0.17 0.27 -0.04 2.15 2.20 5pntA1 MET 91 HB3 -0.02 0.22 0.21 -0.04 2.03 2.40 5pntA1 MET 91 HG2 -0.01 0.30 0.23 -0.04 2.63 3.11 5pntA1 MET 91 HG3 -0.03 -0.20 0.08 -0.04 2.56 2.37 5pntA1 MET 91 HE3 -0.00 0.02 -0.11 -0.04 2.10 1.97 5pntA1 ASP 92 H 0.01 0.02 0.23 -0.55 8.40 8.10 5pntA1 ASP 92 HA 0.00 0.34 0.83 -0.75 4.63 5.05 5pntA1 ASP 92 HB2 0.00 -0.03 0.19 -0.04 2.71 2.83 5pntA1 ASP 92 HB3 -0.00 0.19 -0.07 -0.04 2.70 2.78 5pntA1 GLU 93 H 0.01 0.26 0.15 -0.55 8.60 8.47 5pntA1 GLU 93 HA 0.01 0.12 0.37 -0.75 4.29 4.04 5pntA1 GLU 93 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 5pntA1 GLU 93 HB3 0.01 0.09 0.06 -0.04 1.99 2.11 5pntA1 GLU 93 HG2 0.01 0.05 0.00 -0.04 2.34 2.36 5pntA1 GLU 93 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 5pntA1 SER 94 H 0.01 0.03 -0.20 -0.55 8.46 7.76 5pntA1 SER 94 HA 0.01 0.21 0.52 -0.75 4.49 4.48 5pntA1 SER 94 HB2 0.01 -0.12 0.06 -0.04 3.95 3.86 5pntA1 SER 94 HB3 0.02 0.09 0.02 -0.04 3.93 4.02 5pntA1 ASN 95 H 0.01 0.01 -0.17 -0.55 8.53 7.84 5pntA1 ASN 95 HA 0.02 0.07 0.33 -0.75 4.76 4.43 5pntA1 ASN 95 HB2 0.01 0.16 0.18 -0.04 2.88 3.19 5pntA1 ASN 95 HB3 0.02 0.10 -0.04 -0.04 2.79 2.82 5pntA1 ASN 95 HD21 0.01 -0.18 0.03 -0.04 7.03 6.85 5pntA1 ASN 95 HD22 0.02 0.14 -0.09 -0.04 7.74 7.77 5pntA1 LEU 96 H 0.02 0.34 -0.17 -0.55 8.37 8.01 5pntA1 LEU 96 HA 0.03 0.06 0.28 -0.75 4.35 3.97 5pntA1 LEU 96 HB2 0.02 -0.03 -0.03 -0.04 1.64 1.56 5pntA1 LEU 96 HB3 0.02 0.10 0.07 -0.04 1.64 1.78 5pntA1 LEU 96 HG 0.02 0.05 -0.17 -0.04 1.64 1.51 5pntA1 LEU 96 HD13 0.03 0.01 -0.15 -0.04 0.93 0.78 5pntA1 LEU 96 HD23 0.02 0.00 -0.07 -0.04 0.89 0.80 5pntA1 ARG 97 H 0.02 0.44 -0.17 -0.55 8.46 8.20 5pntA1 ARG 97 HA 0.01 0.07 0.35 -0.75 4.34 4.02 5pntA1 ARG 97 HB2 0.02 0.03 0.14 -0.04 1.90 2.04 5pntA1 ARG 97 HB3 0.01 0.01 -0.00 -0.04 1.80 1.78 5pntA1 ARG 97 HG2 0.01 0.01 0.05 -0.04 1.67 1.70 5pntA1 ARG 97 HG3 0.01 0.21 0.15 -0.04 1.67 2.00 5pntA1 ARG 97 HD2 0.01 -0.04 0.03 -0.04 3.22 3.18 5pntA1 ARG 97 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 5pntA1 ASP 98 H 0.03 0.35 -0.31 -0.55 8.40 7.92 5pntA1 ASP 98 HA 0.02 0.07 0.48 -0.75 4.63 4.44 5pntA1 ASP 98 HB2 0.03 0.15 0.18 -0.04 2.71 3.03 5pntA1 ASP 98 HB3 0.05 0.00 -0.00 -0.04 2.70 2.71 5pntA1 LEU 99 H 0.06 0.59 -0.02 -0.55 8.37 8.44 5pntA1 LEU 99 HA 0.19 0.01 0.42 -0.75 4.35 4.22 5pntA1 LEU 99 HB2 0.08 0.07 0.11 -0.04 1.64 1.86 5pntA1 LEU 99 HB3 0.19 0.03 -0.05 -0.04 1.64 1.76 5pntA1 LEU 99 HG 0.06 0.06 -0.00 -0.04 1.64 1.72 5pntA1 LEU 99 HD13 0.03 -0.03 -0.20 -0.04 0.93 0.68 5pntA1 LEU 99 HD23 0.11 -0.00 -0.09 -0.04 0.89 0.86 5pntA1 ASN 100 H 0.03 0.61 -0.13 -0.55 8.53 8.49 5pntA1 ASN 100 HA -0.02 0.05 0.36 -0.75 4.76 4.39 5pntA1 ASN 100 HB2 0.00 0.05 0.11 -0.04 2.88 3.01 5pntA1 ASN 100 HB3 -0.01 0.00 -0.02 -0.04 2.79 2.72 5pntA1 ASN 100 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.94 5pntA1 ASN 100 HD22 0.01 -0.04 -0.08 -0.04 7.74 7.58 5pntA1 ARG 101 H -0.00 0.45 -0.24 -0.55 8.46 8.12 5pntA1 ARG 101 HA -0.03 0.03 0.43 -0.75 4.34 4.01 5pntA1 ARG 101 HB2 -0.00 0.06 0.16 -0.04 1.90 2.08 5pntA1 ARG 101 HB3 -0.00 0.08 0.19 -0.04 1.80 2.02 5pntA1 ARG 101 HG2 -0.02 0.01 -0.14 -0.04 1.67 1.48 5pntA1 ARG 101 HG3 -0.01 -0.02 0.03 -0.04 1.67 1.62 5pntA1 ARG 101 HD2 -0.00 -0.03 -0.02 -0.04 3.22 3.13 5pntA1 ARG 101 HD3 0.00 -0.03 0.00 -0.04 3.22 3.15 5pntA1 LYS 102 H -0.02 0.56 -0.11 -0.55 8.42 8.29 5pntA1 LYS 102 HA -0.07 0.02 0.38 -0.75 4.32 3.90 5pntA1 LYS 102 HB2 0.08 0.07 0.13 -0.04 1.87 2.12 5pntA1 LYS 102 HB3 0.06 -0.07 -0.04 -0.04 1.79 1.71 5pntA1 LYS 102 HG2 0.04 -0.04 0.01 -0.04 1.46 1.42 5pntA1 LYS 102 HG3 0.04 0.21 0.10 -0.04 1.46 1.76 5pntA1 LYS 102 HD2 0.14 -0.07 -0.10 -0.04 1.69 1.61 5pntA1 LYS 102 HD3 0.19 -0.03 -0.07 -0.04 1.68 1.73 5pntA1 LYS 102 HE2 0.05 -0.02 0.01 -0.04 2.99 2.99 5pntA1 LYS 102 HE3 0.05 -0.08 0.01 -0.04 2.99 2.94 5pntA1 SER 103 H -0.32 0.67 -0.11 -0.55 8.46 8.16 5pntA1 SER 103 HA -1.08 -0.03 0.29 -0.75 4.49 2.91 5pntA1 SER 103 HB2 -0.30 -0.01 0.05 -0.04 3.95 3.64 5pntA1 SER 103 HB3 -0.43 -0.02 0.06 -0.04 3.93 3.50 5pntA1 ASN 104 H -0.16 0.39 -0.46 -0.55 8.53 7.76 5pntA1 ASN 104 HA -0.10 0.09 0.47 -0.75 4.76 4.47 5pntA1 ASN 104 HB2 -0.07 0.16 0.16 -0.04 2.88 3.08 5pntA1 ASN 104 HB3 -0.05 -0.08 0.08 -0.04 2.79 2.70 5pntA1 ASN 104 HD21 -0.04 -0.13 -0.01 -0.04 7.03 6.81 5pntA1 ASN 104 HD22 -0.06 0.57 0.07 -0.04 7.74 8.28 5pntA1 GLN 105 H -0.14 0.45 -0.42 -0.55 8.47 7.81 5pntA1 GLN 105 HA -0.05 0.14 0.82 -0.75 4.36 4.52 5pntA1 GLN 105 HB2 -0.06 0.04 0.05 -0.04 2.15 2.15 5pntA1 GLN 105 HB3 -0.03 -0.09 0.17 -0.04 2.02 2.02 5pntA1 GLN 105 HG2 -0.04 -0.02 -0.06 -0.04 2.40 2.24 5pntA1 GLN 105 HG3 -0.06 0.16 -0.06 -0.04 2.39 2.39 5pntA1 GLN 105 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.81 5pntA1 GLN 105 HE22 -0.02 0.00 -0.03 -0.04 7.69 7.60 5pntA1 VAL 106 H -0.13 0.43 -0.37 -0.55 8.24 7.62 5pntA1 VAL 106 HA -0.03 0.01 0.83 -0.75 4.13 4.18 5pntA1 VAL 106 HB -0.26 0.18 0.08 -0.04 2.12 2.08 5pntA1 VAL 106 HG13 0.01 -0.07 -0.34 -0.04 0.97 0.53 5pntA1 VAL 106 HG23 0.01 -0.03 -0.02 -0.04 0.95 0.87 5pntA1 LYS 107 H -0.00 0.06 0.10 -0.55 8.42 8.02 5pntA1 LYS 107 HA -0.01 0.14 0.53 -0.75 4.32 4.23 5pntA1 LYS 107 HB2 0.01 -0.06 0.12 -0.04 1.87 1.89 5pntA1 LYS 107 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 5pntA1 LYS 107 HG2 -0.01 0.06 -0.02 -0.04 1.46 1.45 5pntA1 LYS 107 HG3 0.00 -0.03 0.09 -0.04 1.46 1.48 5pntA1 LYS 107 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 5pntA1 LYS 107 HD3 0.00 -0.02 0.02 -0.04 1.68 1.65 5pntA1 LYS 107 HE2 -0.00 0.02 0.00 -0.04 2.99 2.97 5pntA1 LYS 107 HE3 -0.00 0.02 -0.00 -0.04 2.99 2.96 5pntA1 THR 108 H 0.02 0.04 -0.04 -0.55 8.28 7.75 5pntA1 THR 108 HA 0.01 0.24 0.91 -0.75 4.39 4.80 5pntA1 THR 108 HB 0.04 -0.06 0.13 -0.04 4.32 4.39 5pntA1 THR 108 HG23 0.02 0.02 -0.10 -0.04 1.22 1.11 5pntA1 CYS 109 H 0.01 0.27 -0.01 -0.55 8.50 8.22 5pntA1 CYS 109 HA 0.12 0.19 0.89 -0.75 4.58 5.02 5pntA1 CYS 109 HB2 -0.04 0.06 -0.08 -0.04 2.97 2.86 5pntA1 CYS 109 HB3 -0.00 0.01 0.14 -0.04 2.97 3.07 5pntA1 LYS 110 H 0.08 0.50 0.22 -0.55 8.42 8.67 5pntA1 LYS 110 HA 0.01 0.04 0.65 -0.75 4.32 4.27 5pntA1 LYS 110 HB2 0.01 -0.10 0.06 -0.04 1.87 1.80 5pntA1 LYS 110 HB3 0.03 0.13 0.05 -0.04 1.79 1.96 5pntA1 LYS 110 HG2 -0.01 0.04 -0.29 -0.04 1.46 1.15 5pntA1 LYS 110 HG3 -0.01 -0.10 0.02 -0.04 1.46 1.32 5pntA1 LYS 110 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 5pntA1 LYS 110 HD3 -0.01 0.04 -0.42 -0.04 1.68 1.25 5pntA1 LYS 110 HE2 -0.02 -0.08 -0.16 -0.04 2.99 2.68 5pntA1 LYS 110 HE3 -0.02 -0.06 -0.05 -0.04 2.99 2.83 5pntA1 ALA 111 H 0.10 0.20 0.05 -0.55 8.40 8.21 5pntA1 ALA 111 HA -0.01 0.26 0.41 -0.75 4.34 4.25 5pntA1 ALA 111 HB3 0.11 -0.04 -0.22 -0.04 1.41 1.22 5pntA1 LYS 112 H -0.09 0.60 0.24 -0.55 8.42 8.62 5pntA1 LYS 112 HA 0.03 0.11 0.74 -0.75 4.32 4.45 5pntA1 LYS 112 HB2 -0.09 0.09 0.14 -0.04 1.87 1.97 5pntA1 LYS 112 HB3 -0.05 -0.03 0.28 -0.04 1.79 1.95 5pntA1 LYS 112 HG2 0.18 -0.07 -0.23 -0.04 1.46 1.30 5pntA1 LYS 112 HG3 0.07 0.01 0.02 -0.04 1.46 1.52 5pntA1 LYS 112 HD2 0.09 0.05 0.02 -0.04 1.69 1.80 5pntA1 LYS 112 HD3 0.48 -0.04 -0.03 -0.04 1.68 2.06 5pntA1 LYS 112 HE2 0.19 -0.04 -0.07 -0.04 2.99 3.03 5pntA1 LYS 112 HE3 0.09 0.00 -0.03 -0.04 2.99 3.02 5pntA1 ILE 113 H 0.07 0.24 0.07 -0.55 8.25 8.08 5pntA1 ILE 113 HA 0.07 0.26 0.86 -0.75 4.18 4.61 5pntA1 ILE 113 HB 0.07 0.01 0.12 -0.04 1.89 2.04 5pntA1 ILE 113 HG12 0.16 -0.04 -0.14 -0.04 1.49 1.42 5pntA1 ILE 113 HG13 0.12 0.14 -0.19 -0.04 1.21 1.25 5pntA1 ILE 113 HG23 0.07 -0.04 -0.14 -0.04 0.93 0.78 5pntA1 ILE 113 HD13 0.18 -0.02 -0.14 -0.04 0.88 0.86 5pntA1 GLU 114 H 0.07 0.64 0.39 -0.55 8.60 9.15 5pntA1 GLU 114 HA 0.06 0.17 0.88 -0.75 4.29 4.65 5pntA1 GLU 114 HB2 0.18 -0.00 -0.20 -0.04 2.09 2.03 5pntA1 GLU 114 HB3 0.11 -0.03 0.03 -0.04 1.99 2.07 5pntA1 GLU 114 HG2 0.12 0.08 -0.27 -0.04 2.34 2.23 5pntA1 GLU 114 HG3 0.19 -0.03 -0.67 -0.04 2.34 1.79 5pntA1 LEU 115 H 0.05 0.21 0.13 -0.55 8.37 8.22 5pntA1 LEU 115 HA 0.03 0.06 0.53 -0.75 4.35 4.22 5pntA1 LEU 115 HB2 0.03 0.04 0.12 -0.04 1.64 1.79 5pntA1 LEU 115 HB3 0.03 0.06 -0.01 -0.04 1.64 1.68 5pntA1 LEU 115 HG 0.02 0.00 -0.08 -0.04 1.64 1.54 5pntA1 LEU 115 HD13 0.01 0.04 -0.07 -0.04 0.93 0.86 5pntA1 LEU 115 HD23 0.02 -0.01 -0.34 -0.04 0.89 0.52 5pntA1 LEU 116 H 0.03 0.83 0.33 -0.55 8.37 9.01 5pntA1 LEU 116 HA 0.07 0.12 0.36 -0.75 4.35 4.15 5pntA1 LEU 116 HB2 0.03 0.01 -0.02 -0.04 1.64 1.62 5pntA1 LEU 116 HB3 0.01 -0.04 0.10 -0.04 1.64 1.67 5pntA1 LEU 116 HG -0.00 -0.00 -0.26 -0.04 1.64 1.34 5pntA1 LEU 116 HD13 -0.05 0.02 -0.08 -0.04 0.93 0.78 5pntA1 LEU 116 HD23 -0.08 -0.01 -0.06 -0.04 0.89 0.70 5pntA1 GLY 117 H 0.04 0.13 -0.10 -0.55 8.43 7.95 5pntA1 GLY 117 HA2 0.05 0.03 0.24 -0.51 4.01 3.82 5pntA1 GLY 117 HA3 0.03 0.26 0.23 -0.51 4.01 4.01 5pntA1 SER 118 H 0.08 0.37 -0.66 -0.55 8.46 7.71 5pntA1 SER 118 HA -0.02 0.05 0.52 -0.75 4.49 4.28 5pntA1 SER 118 HB2 -0.11 0.01 0.08 -0.04 3.95 3.90 5pntA1 SER 118 HB3 -0.02 -0.15 0.08 -0.04 3.93 3.81 5pntA1 TYR 119 H 0.24 0.39 -0.28 -0.55 8.29 8.09 5pntA1 TYR 119 HA 0.05 0.19 0.68 -0.75 4.56 4.72 5pntA1 TYR 119 HB2 0.06 0.11 0.09 -0.04 3.06 3.28 5pntA1 TYR 119 HB3 0.09 -0.02 0.04 -0.04 2.98 3.05 5pntA1 TYR 119 HD2 0.07 0.08 -0.08 -0.04 7.15 7.18 5pntA1 TYR 119 HE2 0.09 0.00 -0.10 -0.04 6.85 6.80 5pntA1 ASP 120 H 0.08 0.26 -0.41 -0.55 8.40 7.77 5pntA1 ASP 120 HA 0.06 0.17 0.39 -0.75 4.63 4.49 5pntA1 ASP 120 HB2 0.03 0.04 0.03 -0.04 2.71 2.78 5pntA1 ASP 120 HB3 0.02 0.03 0.04 -0.04 2.70 2.75 5pntA1 PRO 121 HA 0.02 0.14 0.40 -0.51 4.44 4.49 5pntA1 PRO 121 HB2 0.01 -0.04 0.04 -0.04 2.28 2.25 5pntA1 PRO 121 HB3 0.01 0.05 0.09 -0.04 2.02 2.14 5pntA1 PRO 121 HG2 0.02 0.03 0.10 -0.04 2.03 2.14 5pntA1 PRO 121 HG3 0.04 0.13 0.10 -0.04 2.03 2.25 5pntA1 PRO 121 HD2 0.02 -0.03 0.16 -0.04 3.68 3.79 5pntA1 PRO 121 HD3 0.05 0.39 0.27 -0.04 3.65 4.32 5pntA1 GLN 122 H 0.01 0.03 -0.32 -0.55 8.47 7.64 5pntA1 GLN 122 HA 0.00 0.23 0.62 -0.75 4.36 4.47 5pntA1 GLN 122 HB2 0.00 -0.06 0.00 -0.04 2.15 2.05 5pntA1 GLN 122 HB3 0.00 0.01 0.05 -0.04 2.02 2.04 5pntA1 GLN 122 HG2 0.00 0.06 -0.04 -0.04 2.40 2.38 5pntA1 GLN 122 HG3 0.00 -0.02 -0.10 -0.04 2.39 2.23 5pntA1 GLN 122 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 5pntA1 GLN 122 HE22 -0.00 0.03 -0.03 -0.04 7.69 7.65 5pntA1 LYS 123 H 0.01 0.37 -0.48 -0.55 8.42 7.77 5pntA1 LYS 123 HA 0.00 0.16 0.22 -0.75 4.32 3.95 5pntA1 LYS 123 HB2 0.00 0.17 0.09 -0.04 1.87 2.09 5pntA1 LYS 123 HB3 -0.00 -0.10 0.18 -0.04 1.79 1.83 5pntA1 LYS 123 HG2 0.00 0.07 -0.44 -0.04 1.46 1.06 5pntA1 LYS 123 HG3 -0.00 -0.05 -0.08 -0.04 1.46 1.29 5pntA1 LYS 123 HD2 -0.01 -0.08 -0.02 -0.04 1.69 1.54 5pntA1 LYS 123 HD3 0.00 0.23 -0.05 -0.04 1.68 1.82 5pntA1 LYS 123 HE2 0.00 0.09 -0.05 -0.04 2.99 2.99 5pntA1 LYS 123 HE3 -0.00 -0.08 -0.04 -0.04 2.99 2.83 5pntA1 GLN 124 H 0.00 0.06 -0.29 -0.55 8.47 7.70 5pntA1 GLN 124 HA -0.00 0.11 0.63 -0.75 4.36 4.34 5pntA1 GLN 124 HB2 -0.00 -0.03 0.06 -0.04 2.15 2.13 5pntA1 GLN 124 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.13 5pntA1 GLN 124 HG2 -0.00 -0.01 0.06 -0.04 2.40 2.41 5pntA1 GLN 124 HG3 -0.00 0.06 -0.03 -0.04 2.39 2.38 5pntA1 GLN 124 HE21 -0.01 -0.03 0.01 -0.04 6.97 6.90 5pntA1 GLN 124 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66 5pntA1 LEU 125 H 0.00 0.49 -0.24 -0.55 8.37 8.07 5pntA1 LEU 125 HA 0.01 0.16 0.14 -0.75 4.35 3.91 5pntA1 LEU 125 HB2 0.00 0.15 0.04 -0.04 1.64 1.78 5pntA1 LEU 125 HB3 0.00 -0.07 0.01 -0.04 1.64 1.54 5pntA1 LEU 125 HG -0.00 0.05 -0.04 -0.04 1.64 1.61 5pntA1 LEU 125 HD13 0.00 -0.03 -0.22 -0.04 0.93 0.64 5pntA1 LEU 125 HD23 0.00 -0.01 -0.16 -0.04 0.89 0.68 5pntA1 ILE 126 H -0.00 0.12 -0.23 -0.55 8.25 7.59 5pntA1 ILE 126 HA 0.00 0.24 1.06 -0.75 4.18 4.73 5pntA1 ILE 126 HB -0.00 0.02 0.05 -0.04 1.89 1.92 5pntA1 ILE 126 HG12 0.00 0.01 -0.14 -0.04 1.49 1.32 5pntA1 ILE 126 HG13 0.00 -0.01 -0.01 -0.04 1.21 1.16 5pntA1 ILE 126 HG23 -0.00 -0.04 -0.13 -0.04 0.93 0.71 5pntA1 ILE 126 HD13 0.00 0.00 -0.05 -0.04 0.88 0.80 5pntA1 ILE 127 H -0.01 0.59 0.22 -0.55 8.25 8.51 5pntA1 ILE 127 HA -0.03 0.17 0.78 -0.75 4.18 4.36 5pntA1 ILE 127 HB -0.02 -0.10 0.28 -0.04 1.89 2.00 5pntA1 ILE 127 HG12 -0.03 0.11 -0.09 -0.04 1.49 1.45 5pntA1 ILE 127 HG13 -0.01 0.02 -0.12 -0.04 1.21 1.05 5pntA1 ILE 127 HG23 -0.05 -0.01 -0.02 -0.04 0.93 0.82 5pntA1 ILE 127 HD13 -0.04 0.01 -0.08 -0.04 0.88 0.72 5pntA1 GLU 128 H -0.03 0.28 -0.04 -0.55 8.60 8.27 5pntA1 GLU 128 HA -0.02 -0.04 0.61 -0.75 4.29 4.08 5pntA1 GLU 128 HB2 -0.02 0.06 0.03 -0.04 2.09 2.11 5pntA1 GLU 128 HB3 -0.01 0.05 -0.02 -0.04 1.99 1.96 5pntA1 GLU 128 HG2 -0.01 -0.08 -0.05 -0.04 2.34 2.17 5pntA1 GLU 128 HG3 -0.01 0.07 -0.12 -0.04 2.34 2.24 5pntA1 ASP 129 H -0.02 0.08 0.17 -0.55 8.40 8.09 5pntA1 ASP 129 HA -0.06 0.00 0.45 -0.75 4.63 4.27 5pntA1 ASP 129 HB2 -0.00 -0.02 0.21 -0.04 2.71 2.85 5pntA1 ASP 129 HB3 0.03 0.08 0.18 -0.04 2.70 2.95 5pntA1 PRO 130 HA -0.16 0.17 0.53 -0.51 4.44 4.47 5pntA1 PRO 130 HB2 -1.17 0.00 -0.10 -0.04 2.28 0.97 5pntA1 PRO 130 HB3 -0.43 0.19 -0.11 -0.04 2.02 1.62 5pntA1 PRO 130 HG2 -0.87 -0.00 -0.12 -0.04 2.03 0.99 5pntA1 PRO 130 HG3 -0.61 0.10 -0.06 -0.04 2.03 1.42 5pntA1 PRO 130 HD2 -0.14 -0.10 0.19 -0.04 3.68 3.59 5pntA1 PRO 130 HD3 -0.17 0.27 0.21 -0.04 3.65 3.91 5pntA1 TYR 131 H 0.02 0.01 -0.24 -0.55 8.29 7.54 5pntA1 TYR 131 HA -0.01 0.07 0.30 -0.75 4.56 4.17 5pntA1 TYR 131 HB2 -0.13 -0.13 0.08 -0.04 3.06 2.84 5pntA1 TYR 131 HB3 -0.29 -0.00 0.04 -0.04 2.98 2.69 5pntA1 TYR 131 HD2 -0.86 -0.05 -0.09 -0.04 7.15 6.12 5pntA1 TYR 131 HE2 -0.24 0.03 -0.04 -0.04 6.85 6.56 5pntA1 TYR 132 H 0.10 0.06 -0.17 -0.55 8.29 7.73 5pntA1 TYR 132 HA -0.08 0.20 0.67 -0.75 4.56 4.60 5pntA1 TYR 132 HB2 0.05 -0.04 0.03 -0.04 3.06 3.06 5pntA1 TYR 132 HB3 0.02 0.06 0.16 -0.04 2.98 3.18 5pntA1 TYR 132 HD2 0.07 0.01 0.02 -0.04 7.15 7.21 5pntA1 TYR 132 HE2 0.09 0.00 -0.02 -0.04 6.85 6.89 5pntA1 GLY 133 H 0.01 0.24 -0.75 -0.55 8.43 7.39 5pntA1 GLY 133 HA2 0.05 0.18 0.77 -0.51 4.01 4.51 5pntA1 GLY 133 HA3 0.03 -0.09 0.32 -0.51 4.01 3.76 5pntA1 ASN 134 H 0.08 0.02 0.16 -0.55 8.53 8.24 5pntA1 ASN 134 HA 0.11 0.31 0.85 -0.75 4.76 5.28 5pntA1 ASN 134 HB2 0.04 -0.13 0.21 -0.04 2.88 2.95 5pntA1 ASN 134 HB3 0.04 0.19 -0.12 -0.04 2.79 2.86 5pntA1 ASN 134 HD21 0.03 0.04 -0.01 -0.04 7.03 7.04 5pntA1 ASN 134 HD22 0.03 0.11 -0.07 -0.04 7.74 7.77 5pntA1 ASP 135 H 0.05 0.25 0.16 -0.55 8.40 8.31 5pntA1 ASP 135 HA 0.13 0.06 0.37 -0.75 4.63 4.44 5pntA1 ASP 135 HB2 0.01 0.02 0.15 -0.04 2.71 2.85 5pntA1 ASP 135 HB3 -0.00 0.08 0.04 -0.04 2.70 2.78 5pntA1 SER 136 H 0.06 0.13 -0.15 -0.55 8.46 7.95 5pntA1 SER 136 HA 0.06 0.14 0.42 -0.75 4.49 4.35 5pntA1 SER 136 HB2 0.04 -0.03 0.03 -0.04 3.95 3.94 5pntA1 SER 136 HB3 0.03 0.07 0.01 -0.04 3.93 4.00 5pntA1 ASP 137 H 0.09 0.22 -0.22 -0.55 8.40 7.95 5pntA1 ASP 137 HA -0.01 0.11 0.52 -0.75 4.63 4.50 5pntA1 ASP 137 HB2 -0.02 0.23 0.19 -0.04 2.71 3.06 5pntA1 ASP 137 HB3 -0.11 -0.00 0.07 -0.04 2.70 2.61 5pntA1 PHE 138 H 0.30 0.32 -0.18 -0.55 8.34 8.22 5pntA1 PHE 138 HA 0.02 0.01 0.44 -0.75 4.62 4.34 5pntA1 PHE 138 HB2 -0.01 0.14 0.10 -0.04 3.15 3.34 5pntA1 PHE 138 HB3 0.00 0.04 -0.02 -0.04 3.06 3.03 5pntA1 PHE 138 HD2 -0.01 0.14 -0.13 -0.04 7.28 7.23 5pntA1 PHE 138 HE2 -0.02 0.07 -0.11 -0.04 7.38 7.28 5pntA1 PHE 138 HZ -0.01 -0.02 -0.16 -0.04 7.32 7.09 5pntA1 GLU 139 H 0.16 0.42 -0.12 -0.55 8.60 8.51 5pntA1 GLU 139 HA 0.18 0.07 0.37 -0.75 4.29 4.16 5pntA1 GLU 139 HB2 0.09 0.03 0.10 -0.04 2.09 2.27 5pntA1 GLU 139 HB3 0.09 0.08 0.15 -0.04 1.99 2.26 5pntA1 GLU 139 HG2 0.09 0.01 -0.01 -0.04 2.34 2.38 5pntA1 GLU 139 HG3 0.12 -0.02 -0.16 -0.04 2.34 2.24 5pntA1 THR 140 H 0.06 0.34 -0.37 -0.55 8.28 7.76 5pntA1 THR 140 HA 0.04 0.06 0.49 -0.75 4.39 4.23 5pntA1 THR 140 HB -0.00 0.09 0.18 -0.04 4.32 4.54 5pntA1 THR 140 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.11 5pntA1 VAL 141 H 0.00 0.44 -0.12 -0.55 8.24 8.01 5pntA1 VAL 141 HA -0.04 -0.02 0.37 -0.75 4.13 3.69 5pntA1 VAL 141 HB -0.02 0.13 0.16 -0.04 2.12 2.36 5pntA1 VAL 141 HG13 -0.05 -0.04 -0.09 -0.04 0.97 0.76 5pntA1 VAL 141 HG23 -0.14 0.03 0.04 -0.04 0.95 0.84 5pntA1 TYR 142 H 0.16 0.53 -0.24 -0.55 8.29 8.19 5pntA1 TYR 142 HA -0.06 -0.01 0.30 -0.75 4.56 4.04 5pntA1 TYR 142 HB2 0.01 -0.02 0.04 -0.04 3.06 3.05 5pntA1 TYR 142 HB3 -0.00 0.12 0.17 -0.04 2.98 3.22 5pntA1 TYR 142 HD2 -0.15 -0.01 -0.07 -0.04 7.15 6.88 5pntA1 TYR 142 HE2 -0.35 0.03 -0.06 -0.04 6.85 6.42 5pntA1 GLN 143 H 0.10 0.60 -0.05 -0.55 8.47 8.57 5pntA1 GLN 143 HA -0.23 0.03 0.43 -0.75 4.36 3.83 5pntA1 GLN 143 HB2 0.01 0.05 0.18 -0.04 2.15 2.35 5pntA1 GLN 143 HB3 -0.02 -0.04 0.02 -0.04 2.02 1.95 5pntA1 GLN 143 HG2 0.19 0.18 0.13 -0.04 2.40 2.87 5pntA1 GLN 143 HG3 0.08 -0.06 0.01 -0.04 2.39 2.38 5pntA1 GLN 143 HE21 0.15 0.03 -0.01 -0.04 6.97 7.10 5pntA1 GLN 143 HE22 0.25 0.00 -0.00 -0.04 7.69 7.89 5pntA1 GLN 144 H -0.06 0.64 -0.17 -0.55 8.47 8.33 5pntA1 GLN 144 HA -0.05 0.00 0.47 -0.75 4.36 4.03 5pntA1 GLN 144 HB2 -0.05 0.12 0.19 -0.04 2.15 2.36 5pntA1 GLN 144 HB3 -0.04 -0.07 -0.01 -0.04 2.02 1.85 5pntA1 GLN 144 HG2 -0.02 -0.05 0.05 -0.04 2.40 2.34 5pntA1 GLN 144 HG3 -0.02 0.17 0.06 -0.04 2.39 2.57 5pntA1 GLN 144 HE21 -0.03 -0.17 0.08 -0.04 6.97 6.82 5pntA1 GLN 144 HE22 -0.03 0.06 -0.24 -0.04 7.69 7.44 5pntA1 CYS 145 H -0.14 0.63 -0.11 -0.55 8.50 8.33 5pntA1 CYS 145 HA -0.13 -0.06 0.37 -0.75 4.58 4.00 5pntA1 CYS 145 HB2 -0.22 0.19 0.10 -0.04 2.97 2.99 5pntA1 CYS 145 HB3 -0.23 -0.04 -0.04 -0.04 2.97 2.62 5pntA1 VAL 146 H -0.34 0.53 -0.15 -0.55 8.24 7.73 5pntA1 VAL 146 HA -0.22 0.04 0.45 -0.75 4.13 3.65 5pntA1 VAL 146 HB -0.33 0.08 0.14 -0.04 2.12 1.96 5pntA1 VAL 146 HG13 -0.15 -0.00 -0.11 -0.04 0.97 0.66 5pntA1 VAL 146 HG23 -0.69 0.04 0.00 -0.04 0.95 0.26 5pntA1 ARG 147 H -0.13 0.43 -0.18 -0.55 8.46 8.03 5pntA1 ARG 147 HA -0.05 0.05 0.44 -0.75 4.34 4.03 5pntA1 ARG 147 HB2 -0.05 0.15 0.24 -0.04 1.90 2.21 5pntA1 ARG 147 HB3 -0.01 -0.09 -0.00 -0.04 1.80 1.65 5pntA1 ARG 147 HG2 -0.03 -0.01 0.06 -0.04 1.67 1.65 5pntA1 ARG 147 HG3 -0.06 0.11 0.08 -0.04 1.67 1.76 5pntA1 ARG 147 HD2 -0.01 -0.13 0.02 -0.04 3.22 3.06 5pntA1 ARG 147 HD3 -0.01 -0.00 0.00 -0.04 3.22 3.16 5pntA1 CYS 148 H -0.04 0.60 -0.03 -0.55 8.50 8.47 5pntA1 CYS 148 HA 0.08 0.11 0.29 -0.75 4.58 4.30 5pntA1 CYS 148 HB2 -0.03 -0.01 0.00 -0.04 2.97 2.90 5pntA1 CYS 148 HB3 0.04 0.06 -0.12 -0.04 2.97 2.92 5pntA1 CYS 149 H -0.05 0.61 -0.15 -0.55 8.50 8.37 5pntA1 CYS 149 HA 0.13 -0.01 0.44 -0.75 4.58 4.39 5pntA1 CYS 149 HB2 -0.05 0.12 0.09 -0.04 2.97 3.10 5pntA1 CYS 149 HB3 0.16 -0.03 -0.04 -0.04 2.97 3.02 5pntA1 ARG 150 H -0.03 0.48 -0.22 -0.55 8.46 8.13 5pntA1 ARG 150 HA -0.05 0.03 0.41 -0.75 4.34 3.97 5pntA1 ARG 150 HB2 -0.03 0.11 0.20 -0.04 1.90 2.14 5pntA1 ARG 150 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.71 5pntA1 ARG 150 HG2 -0.07 -0.05 0.05 -0.04 1.67 1.56 5pntA1 ARG 150 HG3 -0.07 0.23 0.13 -0.04 1.67 1.91 5pntA1 ARG 150 HD2 -0.04 -0.02 0.01 -0.04 3.22 3.13 5pntA1 ARG 150 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.11 5pntA1 ALA 151 H 0.04 0.43 -0.17 -0.55 8.40 8.15 5pntA1 ALA 151 HA 0.05 0.01 0.40 -0.75 4.34 4.04 5pntA1 ALA 151 HB3 0.12 0.00 0.13 -0.04 1.41 1.62 5pntA1 PHE 152 H 0.10 0.53 -0.20 -0.55 8.34 8.22 5pntA1 PHE 152 HA -0.39 0.02 0.44 -0.75 4.62 3.94 5pntA1 PHE 152 HB2 -0.78 -0.02 0.07 -0.04 3.15 2.38 5pntA1 PHE 152 HB3 -0.22 0.05 0.13 -0.04 3.06 2.98 5pntA1 PHE 152 HD2 -0.92 0.03 -0.10 -0.04 7.28 6.25 5pntA1 PHE 152 HE2 -0.81 0.00 -0.11 -0.04 7.38 6.42 5pntA1 PHE 152 HZ -0.88 0.01 -0.08 -0.04 7.32 6.33 5pntA1 LEU 153 H 0.02 0.53 -0.22 -0.55 8.37 8.16 5pntA1 LEU 153 HA -0.22 -0.02 0.39 -0.75 4.35 3.75 5pntA1 LEU 153 HB2 -0.09 0.07 0.13 -0.04 1.64 1.71 5pntA1 LEU 153 HB3 -0.09 0.13 0.11 -0.04 1.64 1.76 5pntA1 LEU 153 HG -0.09 0.02 -0.08 -0.04 1.64 1.44 5pntA1 LEU 153 HD13 -0.45 -0.02 -0.04 -0.04 0.93 0.38 5pntA1 LEU 153 HD23 -0.25 -0.02 -0.10 -0.04 0.89 0.48 5pntA1 GLU 154 H -0.04 0.35 -0.22 -0.55 8.60 8.14 5pntA1 GLU 154 HA -0.01 0.01 0.36 -0.75 4.29 3.89 5pntA1 GLU 154 HB2 0.02 0.16 0.10 -0.04 2.09 2.32 5pntA1 GLU 154 HB3 0.01 -0.07 0.05 -0.04 1.99 1.94 5pntA1 GLU 154 HG2 -0.01 -0.05 0.03 -0.04 2.34 2.27 5pntA1 GLU 154 HG3 -0.01 0.26 0.09 -0.04 2.34 2.64 5pntA1 LYS 155 H -0.09 0.29 -0.46 -0.55 8.42 7.61 5pntA1 LYS 155 HA 0.02 0.16 0.88 -0.75 4.32 4.63 5pntA1 LYS 155 HB2 0.13 0.02 0.03 -0.04 1.87 2.01 5pntA1 LYS 155 HB3 0.10 -0.08 0.14 -0.04 1.79 1.90 5pntA1 LYS 155 HG2 0.07 -0.04 -0.09 -0.04 1.46 1.37 5pntA1 LYS 155 HG3 0.09 0.13 -0.06 -0.04 1.46 1.57 5pntA1 LYS 155 HD2 0.34 0.01 -0.04 -0.04 1.69 1.95 5pntA1 LYS 155 HD3 0.12 -0.06 -0.02 -0.04 1.68 1.68 5pntA1 LYS 155 HE2 0.06 -0.04 -0.03 -0.04 2.99 2.94 5pntA1 LYS 155 HE3 0.11 0.04 -0.03 -0.04 2.99 3.07 5pntA1 ALA 156 H -0.17 0.31 -0.17 -0.55 8.40 7.82 5pntA1 ALA 156 HA -0.28 -0.02 0.30 -0.75 4.34 3.58 5pntA1 ALA 156 HB3 -0.18 0.04 0.01 -0.04 1.41 1.24 5pntA1 HIS 157 H 0.41 0.11 0.03 -0.55 8.41 8.41 5pntA1 HIS 157 HA 0.08 0.20 0.52 -0.75 4.63 4.68 5pntA1 HIS 157 HB2 0.19 0.11 -0.16 -0.04 3.26 3.36 5pntA1 HIS 157 HB3 0.33 -0.02 0.04 -0.04 3.20 3.51 5pntA1 HIS 157 HD2 0.04 0.04 0.00 -0.04 6.97 7.00 5pntA1 HIS 157 HE1 -0.04 -0.01 0.02 -0.04 7.75 7.68