============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 17 0.840 8.286 45.151 65.538 -99.200 -91.000 PHE 25 1.000 19.809 40.793 57.883 -99.200 -91.000 PHE 41 1.000 20.388 29.829 60.801 -99.200 -91.000 PHE 46 1.000 2.685 24.418 63.452 -99.200 -91.000 TYR 51 0.840 16.180 25.609 61.385 -99.200 -91.000 HIS 54 0.900 20.526 19.685 71.106 -99.200 -91.000 PHE 61 1.000 11.608 37.489 66.297 -99.200 -91.000 PHE 78 1.000 10.514 40.978 74.359 -99.200 -91.000 PHE 79 1.000 2.149 39.176 74.378 -99.200 -91.000 PHE 108 1.000 -3.279 25.094 63.763 -99.200 -91.000 TYR 115 0.840 -12.658 23.864 72.076 -99.200 -91.000 TRP 121 1.040 -17.728 19.221 73.640 -99.200 -91.000 TRP6 121 1.020 -17.370 20.743 71.874 -99.200 -91.000 HIS 122 0.900 -16.780 10.930 75.291 -99.200 -91.000 PHE 166 1.000 -4.843 29.162 70.514 -99.200 -91.000 HIS 171 0.900 3.482 33.758 72.388 -99.200 -91.000 TYR 179 0.840 18.024 34.127 79.595 -99.200 -91.000 PHE 189 1.000 17.588 40.880 68.826 -99.200 -91.000 HIS 199 0.900 9.024 55.179 68.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1o64B1 LEU 2 HA -0.04 -0.13 0.21 -0.75 4.35 3.63 1o64B1 LEU 2 HB2 -0.14 0.07 0.09 -0.04 1.64 1.63 1o64B1 LEU 2 HB3 -0.18 -0.06 -0.15 -0.04 1.64 1.20 1o64B1 LEU 2 HG -0.05 0.02 -0.01 -0.04 1.64 1.56 1o64B1 LEU 2 HD13 -0.20 0.03 -0.08 -0.04 0.93 0.64 1o64B1 LEU 2 HD23 -0.03 -0.03 -0.10 -0.04 0.89 0.69 1o64B1 LYS 3 H -0.03 0.06 0.15 -0.55 8.42 8.05 1o64B1 LYS 3 HA -0.18 0.30 1.11 -0.75 4.32 4.80 1o64B1 LYS 3 HB2 0.09 -0.08 0.25 -0.04 1.87 2.10 1o64B1 LYS 3 HB3 0.08 0.03 0.13 -0.04 1.79 1.99 1o64B1 LYS 3 HG2 -0.07 -0.04 0.02 -0.04 1.46 1.33 1o64B1 LYS 3 HG3 -0.03 0.02 -0.30 -0.04 1.46 1.10 1o64B1 LYS 3 HD2 0.13 0.05 0.01 -0.04 1.69 1.85 1o64B1 LYS 3 HD3 0.23 0.02 0.05 -0.04 1.68 1.94 1o64B1 LYS 3 HE2 0.05 -0.02 -0.06 -0.04 2.99 2.91 1o64B1 LYS 3 HE3 0.08 -0.01 -0.01 -0.04 2.99 3.00 1o64B1 LEU 4 H -0.20 0.82 0.48 -0.55 8.37 8.92 1o64B1 LEU 4 HA -0.00 0.36 1.10 -0.75 4.35 5.05 1o64B1 LEU 4 HB2 -0.02 0.03 0.13 -0.04 1.64 1.74 1o64B1 LEU 4 HB3 0.14 -0.03 -0.13 -0.04 1.64 1.57 1o64B1 LEU 4 HG 0.04 0.02 -0.10 -0.04 1.64 1.56 1o64B1 LEU 4 HD13 -0.31 0.03 -0.31 -0.04 0.93 0.30 1o64B1 LEU 4 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.76 1o64B1 ALA 5 H 0.08 0.60 0.36 -0.55 8.40 8.89 1o64B1 ALA 5 HA 0.07 0.20 0.96 -0.75 4.34 4.82 1o64B1 ALA 5 HB3 0.08 -0.02 0.08 -0.04 1.41 1.51 1o64B1 ILE 6 H 0.05 0.73 0.22 -0.55 8.25 8.69 1o64B1 ILE 6 HA 0.18 0.14 0.80 -0.75 4.18 4.55 1o64B1 ILE 6 HB 0.01 -0.03 -0.06 -0.04 1.89 1.77 1o64B1 ILE 6 HG12 0.04 0.02 -0.25 -0.04 1.49 1.27 1o64B1 ILE 6 HG13 0.03 -0.00 -0.18 -0.04 1.21 1.01 1o64B1 ILE 6 HG23 -0.03 0.01 -0.19 -0.04 0.93 0.68 1o64B1 ILE 6 HD13 0.16 0.02 -0.32 -0.04 0.88 0.69 1o64B1 PRO 7 HA 0.05 0.16 0.47 -0.51 4.44 4.61 1o64B1 PRO 7 HB2 0.06 -0.09 0.07 -0.04 2.28 2.28 1o64B1 PRO 7 HB3 0.07 0.08 0.19 -0.04 2.02 2.32 1o64B1 PRO 7 HG2 0.06 -0.11 0.02 -0.04 2.03 1.95 1o64B1 PRO 7 HG3 0.13 0.06 -0.02 -0.04 2.03 2.16 1o64B1 PRO 7 HD2 0.06 0.05 0.17 -0.04 3.68 3.91 1o64B1 PRO 7 HD3 0.23 0.28 0.32 -0.04 3.65 4.43 1o64B1 LYS 8 H 0.03 0.97 0.39 -0.55 8.42 9.26 1o64B1 LYS 8 HA 0.01 0.04 0.53 -0.75 4.32 4.15 1o64B1 LYS 8 HB2 0.03 0.09 -0.10 -0.04 1.87 1.84 1o64B1 LYS 8 HB3 0.02 -0.07 -0.13 -0.04 1.79 1.57 1o64B1 LYS 8 HG2 0.00 -0.01 -0.10 -0.04 1.46 1.31 1o64B1 LYS 8 HG3 0.01 0.05 -0.20 -0.04 1.46 1.28 1o64B1 LYS 8 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 1o64B1 LYS 8 HD3 0.00 -0.16 0.09 -0.04 1.68 1.57 1o64B1 LYS 8 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 1o64B1 LYS 8 HE3 -0.01 0.17 0.12 -0.04 2.99 3.23 1o64B1 GLY 9 H 0.01 0.19 0.17 -0.55 8.43 8.26 1o64B1 GLY 9 HA2 0.02 0.09 0.31 -0.51 4.01 3.91 1o64B1 GLY 9 HA3 0.03 0.13 0.90 -0.51 4.01 4.56 1o64B1 ARG 10 H 0.03 0.18 0.17 -0.55 8.46 8.30 1o64B1 LEU 11 H 0.03 0.14 -0.26 -0.55 8.37 7.73 1o64B1 LEU 11 HA 0.02 0.16 0.68 -0.75 4.35 4.45 1o64B1 LEU 11 HB2 0.04 0.10 -0.03 -0.04 1.64 1.72 1o64B1 LEU 11 HB3 0.04 0.01 0.07 -0.04 1.64 1.72 1o64B1 LEU 11 HG 0.05 -0.10 -0.08 -0.04 1.64 1.47 1o64B1 LEU 11 HD13 0.08 0.00 -0.07 -0.04 0.93 0.90 1o64B1 LEU 11 HD23 0.05 0.03 -0.10 -0.04 0.89 0.84 1o64B1 GLU 12 H 0.01 0.28 -0.41 -0.55 8.60 7.93 1o64B1 GLU 12 HA -0.02 0.11 0.24 -0.75 4.29 3.86 1o64B1 GLU 12 HB2 -0.00 -0.04 0.14 -0.04 2.09 2.15 1o64B1 GLU 12 HB3 -0.00 0.17 0.17 -0.04 1.99 2.29 1o64B1 GLU 12 HG2 -0.01 -0.01 -0.23 -0.04 2.34 2.05 1o64B1 GLU 12 HG3 -0.02 -0.01 -0.21 -0.04 2.34 2.06 1o64B1 GLU 13 H -0.02 0.19 -0.03 -0.55 8.60 8.19 1o64B1 GLU 13 HA -0.03 0.10 0.52 -0.75 4.29 4.13 1o64B1 GLU 13 HB2 -0.02 0.01 0.08 -0.04 2.09 2.12 1o64B1 GLU 13 HB3 -0.03 0.03 0.04 -0.04 1.99 1.98 1o64B1 GLU 13 HG2 -0.02 0.04 -0.02 -0.04 2.34 2.30 1o64B1 GLU 13 HG3 -0.04 0.01 -0.09 -0.04 2.34 2.17 1o64B1 LYS 14 H -0.06 0.14 -0.23 -0.55 8.42 7.71 1o64B1 LYS 14 HA -0.20 0.08 0.38 -0.75 4.32 3.83 1o64B1 LYS 14 HB2 -0.08 0.01 0.09 -0.04 1.87 1.84 1o64B1 LYS 14 HB3 -0.06 0.09 0.12 -0.04 1.79 1.90 1o64B1 LYS 14 HG2 -0.26 0.02 -0.32 -0.04 1.46 0.86 1o64B1 LYS 14 HG3 -0.33 0.02 0.01 -0.04 1.46 1.12 1o64B1 LYS 14 HD2 0.04 -0.02 0.00 -0.04 1.69 1.67 1o64B1 LYS 14 HD3 0.18 0.00 -0.04 -0.04 1.68 1.79 1o64B1 LYS 14 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 1o64B1 LYS 14 HE3 0.06 -0.03 -0.01 -0.04 2.99 2.97 1o64B1 VAL 15 H -0.08 0.48 -0.10 -0.55 8.24 7.98 1o64B1 VAL 15 HA -0.03 0.03 0.37 -0.75 4.13 3.74 1o64B1 VAL 15 HB -0.17 0.14 0.08 -0.04 2.12 2.13 1o64B1 VAL 15 HG13 -0.79 -0.01 -0.16 -0.04 0.97 -0.03 1o64B1 VAL 15 HG23 -0.17 0.02 0.01 -0.04 0.95 0.77 1o64B1 MET 16 H -0.06 0.51 -0.17 -0.55 8.47 8.21 1o64B1 MET 16 HA 0.04 -0.00 0.34 -0.75 4.52 4.15 1o64B1 MET 16 HB2 -0.00 0.05 0.12 -0.04 2.15 2.27 1o64B1 MET 16 HB3 0.07 -0.03 -0.01 -0.04 2.03 2.02 1o64B1 MET 16 HG2 -0.02 0.39 0.02 -0.04 2.63 2.98 1o64B1 MET 16 HG3 0.01 -0.06 -0.08 -0.04 2.56 2.39 1o64B1 MET 16 HE3 0.17 0.00 -0.09 -0.04 2.10 2.14 1o64B1 THR 17 H -0.08 0.62 -0.23 -0.55 8.28 8.04 1o64B1 THR 17 HA -0.02 0.01 0.43 -0.75 4.39 4.05 1o64B1 TYR 18 H -0.10 0.61 -0.04 -0.55 8.29 8.20 1o64B1 TYR 18 HA -0.00 0.02 0.34 -0.75 4.56 4.17 1o64B1 TYR 18 HB2 -0.04 0.11 0.20 -0.04 3.06 3.29 1o64B1 TYR 18 HB3 0.03 -0.02 -0.03 -0.04 2.98 2.91 1o64B1 TYR 18 HD2 -0.00 -0.03 -0.07 -0.04 7.15 7.01 1o64B1 TYR 18 HE2 0.03 -0.01 -0.05 -0.04 6.85 6.78 1o64B1 LEU 19 H 0.11 0.63 -0.13 -0.55 8.37 8.43 1o64B1 LEU 19 HA 0.19 0.01 0.31 -0.75 4.35 4.11 1o64B1 LEU 19 HB2 0.10 0.10 0.07 -0.04 1.64 1.86 1o64B1 LEU 19 HB3 0.13 -0.06 -0.04 -0.04 1.64 1.63 1o64B1 LEU 19 HG 0.06 0.29 -0.03 -0.04 1.64 1.91 1o64B1 LEU 19 HD13 0.13 -0.03 -0.15 -0.04 0.93 0.84 1o64B1 LEU 19 HD23 0.46 -0.01 -0.10 -0.04 0.89 1.19 1o64B1 LYS 20 H 0.04 0.59 -0.22 -0.55 8.42 8.28 1o64B1 LYS 21 H 0.04 0.63 -0.10 -0.55 8.42 8.44 1o64B1 LYS 21 HA -0.00 -0.00 0.39 -0.75 4.32 3.95 1o64B1 LYS 21 HB2 0.09 0.13 0.14 -0.04 1.87 2.19 1o64B1 LYS 21 HB3 0.02 -0.05 0.03 -0.04 1.79 1.74 1o64B1 LYS 21 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 1o64B1 LYS 21 HG3 0.03 0.11 0.01 -0.04 1.46 1.56 1o64B1 LYS 21 HD2 0.18 0.00 -0.07 -0.04 1.69 1.77 1o64B1 LYS 21 HD3 0.08 0.00 -0.00 -0.04 1.68 1.72 1o64B1 LYS 21 HE2 0.01 0.00 -0.07 -0.04 2.99 2.90 1o64B1 LYS 21 HE3 0.09 0.00 -0.02 -0.04 2.99 3.02 1o64B1 THR 22 H 0.03 0.37 -0.31 -0.55 8.28 7.83 1o64B1 THR 22 HA -0.04 0.06 0.47 -0.75 4.39 4.13 1o64B1 THR 22 HB -0.07 -0.08 0.03 -0.04 4.32 4.17 1o64B1 THR 22 HG23 -0.08 0.07 -0.07 -0.04 1.22 1.10 1o64B1 GLY 23 H -0.01 0.35 -0.31 -0.55 8.43 7.91 1o64B1 GLY 23 HA2 -0.03 0.03 0.23 -0.51 4.01 3.73 1o64B1 GLY 23 HA3 -0.01 0.10 0.82 -0.51 4.01 4.41 1o64B1 VAL 24 H -0.04 0.30 0.09 -0.55 8.24 8.05 1o64B1 VAL 24 HA -0.11 0.06 0.33 -0.75 4.13 3.66 1o64B1 VAL 24 HB -0.06 0.06 -0.04 -0.04 2.12 2.04 1o64B1 VAL 24 HG13 -0.36 -0.02 -0.37 -0.04 0.97 0.18 1o64B1 VAL 24 HG23 -0.42 -0.02 -0.16 -0.04 0.95 0.31 1o64B1 ILE 25 H -0.24 0.19 0.07 -0.55 8.25 7.72 1o64B1 PHE 26 H -0.14 0.16 0.03 -0.55 8.34 7.83 1o64B1 PHE 26 HA -0.01 0.09 0.54 -0.75 4.62 4.49 1o64B1 PHE 26 HB2 -0.00 0.00 -0.01 -0.04 3.15 3.09 1o64B1 PHE 26 HB3 -0.01 0.05 -0.07 -0.04 3.06 2.99 1o64B1 PHE 26 HD2 -0.01 0.02 -0.29 -0.04 7.28 6.95 1o64B1 PHE 26 HE2 -0.03 0.04 -0.22 -0.04 7.38 7.13 1o64B1 PHE 26 HZ -0.02 -0.00 -0.17 -0.04 7.32 7.09 1o64B1 GLU 27 H 0.17 0.60 0.54 -0.55 8.60 9.36 1o64B1 GLU 27 HA 0.06 0.16 0.88 -0.75 4.29 4.63 1o64B1 GLU 27 HB2 0.05 -0.02 0.08 -0.04 2.09 2.16 1o64B1 GLU 27 HB3 0.06 0.04 0.21 -0.04 1.99 2.26 1o64B1 GLU 27 HG2 0.03 -0.03 -0.03 -0.04 2.34 2.27 1o64B1 GLU 27 HG3 0.03 0.01 -0.13 -0.04 2.34 2.21 1o64B1 ARG 28 H 0.07 0.46 0.39 -0.55 8.46 8.83 1o64B1 GLU 29 H -0.02 0.25 0.17 -0.55 8.60 8.46 1o64B1 GLU 29 HA -0.14 0.21 1.08 -0.75 4.29 4.69 1o64B1 GLU 29 HB2 -0.03 -0.02 0.05 -0.04 2.09 2.04 1o64B1 GLU 29 HB3 -0.09 0.05 -0.04 -0.04 1.99 1.87 1o64B1 GLU 29 HG2 -0.33 -0.00 0.03 -0.04 2.34 2.00 1o64B1 GLU 29 HG3 -0.04 -0.06 -0.52 -0.04 2.34 1.67 1o64B1 SER 30 H -0.08 0.84 0.39 -0.55 8.46 9.06 1o64B1 SER 30 HA -0.03 0.21 0.89 -0.75 4.49 4.80 1o64B1 SER 30 HB2 -0.01 -0.05 0.21 -0.04 3.95 4.05 1o64B1 SER 30 HB3 -0.02 0.07 -0.01 -0.04 3.93 3.94 1o64B1 SER 31 H -0.01 0.17 0.17 -0.55 8.46 8.24 1o64B1 ILE 32 H -0.01 -0.03 -0.18 -0.55 8.25 7.48 1o64B1 ILE 32 HA -0.00 0.29 1.02 -0.75 4.18 4.74 1o64B1 ILE 32 HB 0.02 0.04 0.14 -0.04 1.89 2.05 1o64B1 ILE 32 HG12 0.01 -0.13 0.04 -0.04 1.49 1.37 1o64B1 ILE 32 HG13 0.02 0.05 -0.11 -0.04 1.21 1.13 1o64B1 ILE 32 HG23 0.01 0.01 -0.05 -0.04 0.93 0.86 1o64B1 ILE 32 HD13 0.02 0.01 -0.02 -0.04 0.88 0.85 1o64B1 LEU 33 H -0.03 0.07 -0.14 -0.55 8.37 7.72 1o64B1 LEU 33 HA -0.02 0.41 0.95 -0.75 4.35 4.93 1o64B1 LEU 33 HB2 0.10 0.06 -0.21 -0.04 1.64 1.55 1o64B1 LEU 33 HB3 0.02 -0.12 -0.01 -0.04 1.64 1.48 1o64B1 LEU 33 HG -0.04 -0.01 -0.42 -0.04 1.64 1.13 1o64B1 LEU 33 HD13 0.11 0.08 -0.05 -0.04 0.93 1.03 1o64B1 LEU 33 HD23 0.07 -0.01 -0.10 -0.04 0.89 0.80 1o64B1 ARG 34 H -0.21 0.58 0.29 -0.55 8.46 8.57 1o64B1 ARG 34 HA -0.32 0.22 1.02 -0.75 4.34 4.51 1o64B1 ARG 34 HB2 -0.66 -0.03 0.09 -0.04 1.90 1.26 1o64B1 ARG 34 HB3 -1.64 0.02 0.11 -0.04 1.80 0.25 1o64B1 ARG 34 HG2 -0.35 -0.02 0.13 -0.04 1.67 1.38 1o64B1 ARG 34 HG3 -0.24 0.10 -0.26 -0.04 1.67 1.23 1o64B1 ARG 34 HD2 -0.15 0.12 -0.11 -0.04 3.22 3.03 1o64B1 ARG 34 HD3 -0.25 -0.04 -0.14 -0.04 3.22 2.75 1o64B1 GLU 35 H -0.11 0.62 0.37 -0.55 8.60 8.93 1o64B1 GLU 35 HA 0.04 0.28 1.04 -0.75 4.29 4.88 1o64B1 GLU 35 HB2 0.02 0.07 0.08 -0.04 2.09 2.22 1o64B1 GLU 35 HB3 -0.03 -0.00 0.04 -0.04 1.99 1.96 1o64B1 GLU 35 HG2 -0.03 -0.01 0.02 -0.04 2.34 2.29 1o64B1 GLU 35 HG3 0.02 -0.06 0.04 -0.04 2.34 2.30 1o64B1 GLY 36 H 0.12 0.76 0.37 -0.55 8.43 9.13 1o64B1 GLY 36 HA2 0.09 -0.03 0.72 -0.51 4.01 4.28 1o64B1 GLY 36 HA3 0.13 0.30 0.49 -0.51 4.01 4.43 1o64B1 LYS 37 H 0.02 0.19 0.19 -0.55 8.42 8.27 1o64B1 LYS 37 HA 0.01 -0.01 0.44 -0.75 4.32 4.01 1o64B1 ASP 38 H 0.01 0.08 0.23 -0.55 8.40 8.17 1o64B1 ASP 38 HA -0.00 -0.01 0.40 -0.75 4.63 4.27 1o64B1 ASP 38 HB2 -0.00 0.05 -0.69 -0.04 2.71 2.03 1o64B1 ASP 38 HB3 -0.00 0.05 -0.02 -0.04 2.70 2.68 1o64B1 ILE 39 H 0.01 0.29 -0.61 -0.55 8.25 7.39 1o64B1 ILE 39 HA -0.05 0.47 0.90 -0.75 4.18 4.76 1o64B1 ILE 39 HB -0.02 -0.09 -0.00 -0.04 1.89 1.74 1o64B1 ILE 39 HG12 -0.12 0.09 0.06 -0.04 1.49 1.48 1o64B1 ILE 39 HG13 -0.04 0.02 -0.33 -0.04 1.21 0.82 1o64B1 ILE 39 HG23 0.01 -0.03 -0.19 -0.04 0.93 0.68 1o64B1 ILE 39 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.68 1o64B1 VAL 40 H -0.10 0.68 0.36 -0.55 8.24 8.63 1o64B1 VAL 40 HA -0.06 0.16 1.01 -0.75 4.13 4.49 1o64B1 VAL 40 HB -0.26 0.01 0.15 -0.04 2.12 1.97 1o64B1 VAL 40 HG13 -0.46 -0.02 -0.11 -0.04 0.97 0.34 1o64B1 VAL 40 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.78 1o64B1 CYS 41 H -0.21 0.85 0.39 -0.55 8.50 8.98 1o64B1 CYS 41 HA -0.22 0.24 1.16 -0.75 4.58 5.01 1o64B1 CYS 41 HB2 -0.23 -0.08 0.15 -0.04 2.97 2.78 1o64B1 CYS 41 HB3 -0.07 -0.01 -0.14 -0.04 2.97 2.70 1o64B1 PHE 42 H -0.17 0.95 0.42 -0.55 8.34 8.98 1o64B1 PHE 42 HA -0.09 0.23 0.97 -0.75 4.62 4.97 1o64B1 PHE 42 HB2 -0.25 -0.06 0.20 -0.04 3.15 3.00 1o64B1 PHE 42 HB3 -0.29 0.00 0.04 -0.04 3.06 2.78 1o64B1 PHE 42 HD2 -0.00 0.01 -0.09 -0.04 7.28 7.16 1o64B1 PHE 42 HE2 0.06 0.09 -0.06 -0.04 7.38 7.42 1o64B1 PHE 42 HZ 0.05 0.03 -0.03 -0.04 7.32 7.34 1o64B1 MET 43 H 0.03 0.66 0.11 -0.55 8.47 8.72 1o64B1 MET 43 HA -0.01 0.15 0.70 -0.75 4.52 4.61 1o64B1 MET 43 HB2 -0.01 0.04 0.26 -0.04 2.15 2.39 1o64B1 MET 43 HB3 -0.02 -0.06 0.04 -0.04 2.03 1.95 1o64B1 MET 43 HG2 -0.05 0.03 -0.48 -0.04 2.63 2.09 1o64B1 MET 43 HG3 -0.05 0.07 -0.25 -0.04 2.56 2.28 1o64B1 MET 43 HE3 -0.02 0.01 -0.16 -0.04 2.10 1.89 1o64B1 VAL 44 H -0.03 0.68 0.28 -0.55 8.24 8.62 1o64B1 VAL 44 HA -0.03 0.18 0.94 -0.75 4.13 4.47 1o64B1 VAL 44 HB -0.04 -0.10 0.04 -0.04 2.12 1.97 1o64B1 VAL 44 HG13 -0.65 0.01 -0.30 -0.04 0.97 -0.01 1o64B1 VAL 44 HG23 -0.08 0.05 -0.28 -0.04 0.95 0.60 1o64B1 ARG 45 H 0.05 0.15 0.14 -0.55 8.46 8.24 1o64B1 ARG 45 HA 0.06 0.15 0.61 -0.75 4.34 4.41 1o64B1 ARG 45 HB2 0.11 -0.10 0.05 -0.04 1.90 1.92 1o64B1 ARG 45 HB3 0.10 0.02 0.12 -0.04 1.80 2.00 1o64B1 ARG 45 HG2 0.07 0.02 0.10 -0.04 1.67 1.82 1o64B1 ARG 45 HG3 0.06 0.04 0.05 -0.04 1.67 1.78 1o64B1 ARG 45 HD2 0.04 -0.02 -0.01 -0.04 3.22 3.18 1o64B1 ARG 45 HD3 0.04 0.05 0.02 -0.04 3.22 3.28 1o64B1 PRO 46 HA 0.05 0.13 0.43 -0.51 4.44 4.55 1o64B1 PRO 46 HB2 0.12 -0.01 0.15 -0.04 2.28 2.50 1o64B1 PRO 46 HB3 0.04 -0.02 0.18 -0.04 2.02 2.18 1o64B1 PRO 46 HG2 0.10 -0.01 0.16 -0.04 2.03 2.24 1o64B1 PRO 46 HG3 0.07 0.12 0.15 -0.04 2.03 2.33 1o64B1 PRO 46 HD2 0.11 0.06 0.27 -0.04 3.68 4.08 1o64B1 PRO 46 HD3 0.07 0.29 0.37 -0.04 3.65 4.33 1o64B1 PHE 47 H 0.30 0.11 -0.18 -0.55 8.34 8.02 1o64B1 PHE 47 HA 0.06 0.08 0.32 -0.75 4.62 4.33 1o64B1 PHE 47 HB2 0.04 -0.04 0.06 -0.04 3.15 3.17 1o64B1 PHE 47 HB3 0.04 0.08 -0.01 -0.04 3.06 3.12 1o64B1 PHE 47 HD2 0.06 -0.00 0.04 -0.04 7.28 7.33 1o64B1 PHE 47 HE2 0.20 -0.01 -0.03 -0.04 7.38 7.50 1o64B1 PHE 47 HZ 0.47 -0.01 -0.12 -0.04 7.32 7.62 1o64B1 ASP 48 H 0.15 0.43 -0.43 -0.55 8.40 8.01 1o64B1 ASP 48 HA 0.16 0.11 0.70 -0.75 4.63 4.85 1o64B1 ASP 48 HB2 0.14 0.09 0.04 -0.04 2.71 2.94 1o64B1 ASP 48 HB3 0.29 0.00 0.05 -0.04 2.70 2.99 1o64B1 VAL 49 H 0.07 0.42 -0.22 -0.55 8.24 7.97 1o64B1 VAL 49 HA 0.09 0.00 0.29 -0.75 4.13 3.75 1o64B1 VAL 49 HB 0.02 0.09 0.09 -0.04 2.12 2.28 1o64B1 VAL 49 HG13 0.04 -0.01 -0.23 -0.04 0.97 0.72 1o64B1 VAL 49 HG23 0.06 0.06 -0.11 -0.04 0.95 0.92 1o64B1 PRO 50 HA 0.01 0.06 0.24 -0.51 4.44 4.24 1o64B1 PRO 50 HB2 0.02 0.06 -0.09 -0.04 2.28 2.22 1o64B1 PRO 50 HB3 -0.02 0.04 -0.07 -0.04 2.02 1.94 1o64B1 PRO 50 HG2 -0.05 0.08 -0.11 -0.04 2.03 1.91 1o64B1 PRO 50 HG3 -0.05 0.01 -0.12 -0.04 2.03 1.83 1o64B1 PRO 50 HD2 0.03 0.24 -0.28 -0.04 3.68 3.62 1o64B1 PRO 50 HD3 -0.01 0.10 0.01 -0.04 3.65 3.71 1o64B1 THR 51 H 0.09 0.16 -0.44 -0.55 8.28 7.54 1o64B1 THR 51 HA -0.00 0.07 0.31 -0.75 4.39 4.02 1o64B1 THR 51 HB 0.00 -0.01 0.07 -0.04 4.32 4.34 1o64B1 THR 51 HG23 0.08 -0.01 0.05 -0.04 1.22 1.30 1o64B1 TYR 52 H 0.25 0.45 -0.30 -0.55 8.29 8.14 1o64B1 TYR 52 HA -0.01 0.07 0.52 -0.75 4.56 4.39 1o64B1 TYR 52 HB2 0.05 0.13 0.05 -0.04 3.06 3.25 1o64B1 TYR 52 HB3 0.07 -0.07 -0.04 -0.04 2.98 2.90 1o64B1 TYR 52 HD2 -0.10 0.12 -0.06 -0.04 7.15 7.07 1o64B1 TYR 52 HE2 -0.23 -0.03 -0.05 -0.04 6.85 6.49 1o64B1 LEU 53 H 0.07 0.39 -0.38 -0.55 8.37 7.91 1o64B1 LEU 53 HA 0.06 0.18 0.75 -0.75 4.35 4.58 1o64B1 LEU 53 HB2 0.00 0.08 0.08 -0.04 1.64 1.76 1o64B1 LEU 53 HB3 -0.00 -0.09 0.02 -0.04 1.64 1.53 1o64B1 LEU 53 HG 0.08 0.12 -0.23 -0.04 1.64 1.56 1o64B1 LEU 53 HD13 -0.02 -0.05 -0.31 -0.04 0.93 0.50 1o64B1 LEU 53 HD23 0.03 0.00 -0.63 -0.04 0.89 0.25 1o64B1 VAL 54 H -0.01 0.30 -0.35 -0.55 8.24 7.63 1o64B1 VAL 54 HA -0.16 0.17 1.00 -0.75 4.13 4.39 1o64B1 VAL 54 HB -0.55 -0.11 0.10 -0.04 2.12 1.52 1o64B1 VAL 54 HG13 -0.10 0.03 -0.17 -0.04 0.97 0.69 1o64B1 VAL 54 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 1o64B1 HIS 55 H -0.50 0.12 0.16 -0.55 8.41 7.64 1o64B1 HIS 55 HA 0.01 0.02 0.36 -0.75 4.63 4.26 1o64B1 HIS 55 HB2 -0.01 0.03 0.05 -0.04 3.26 3.30 1o64B1 HIS 55 HB3 -0.00 0.03 0.16 -0.04 3.20 3.35 1o64B1 HIS 55 HD2 -0.03 0.05 -0.09 -0.04 6.97 6.85 1o64B1 HIS 55 HE1 -0.01 0.02 0.03 -0.04 7.75 7.76 1o64B1 GLY 56 H 0.15 0.09 0.15 -0.55 8.43 8.27 1o64B1 GLY 56 HA2 0.07 0.17 0.78 -0.51 4.01 4.53 1o64B1 GLY 56 HA3 0.06 -0.03 0.38 -0.51 4.01 3.92 1o64B1 VAL 57 H 0.07 0.67 -0.05 -0.55 8.24 8.39 1o64B1 VAL 57 HA 0.09 0.16 0.98 -0.75 4.13 4.61 1o64B1 VAL 57 HB 0.00 -0.05 0.06 -0.04 2.12 2.09 1o64B1 VAL 57 HG13 0.00 -0.01 0.04 -0.04 0.97 0.96 1o64B1 VAL 57 HG23 -0.00 0.05 0.01 -0.04 0.95 0.96 1o64B1 ALA 58 H 0.12 0.36 0.34 -0.55 8.40 8.67 1o64B1 ALA 58 HA 0.22 0.19 0.97 -0.75 4.34 4.96 1o64B1 ALA 58 HB3 0.26 -0.00 -0.20 -0.04 1.41 1.43 1o64B1 ASP 59 H 0.05 0.71 0.36 -0.55 8.40 8.97 1o64B1 ASP 59 HA 0.03 0.09 0.86 -0.75 4.63 4.86 1o64B1 ASP 59 HB2 -0.03 0.08 0.15 -0.04 2.71 2.87 1o64B1 ASP 59 HB3 0.00 -0.03 -0.03 -0.04 2.70 2.61 1o64B1 ILE 60 H -0.03 0.45 0.37 -0.55 8.25 8.49 1o64B1 ILE 60 HA -0.09 0.26 1.03 -0.75 4.18 4.63 1o64B1 ILE 60 HB -0.13 -0.05 0.09 -0.04 1.89 1.76 1o64B1 ILE 60 HG12 -0.01 0.05 -0.02 -0.04 1.49 1.48 1o64B1 ILE 60 HG13 -0.05 -0.14 -0.38 -0.04 1.21 0.60 1o64B1 ILE 60 HG23 -0.17 0.02 -0.01 -0.04 0.93 0.73 1o64B1 ILE 60 HD13 -0.02 0.00 -0.06 -0.04 0.88 0.76 1o64B1 GLY 61 H -0.22 0.76 0.37 -0.55 8.43 8.80 1o64B1 GLY 61 HA2 -0.00 0.19 0.75 -0.51 4.01 4.44 1o64B1 GLY 61 HA3 -0.04 -0.00 0.37 -0.51 4.01 3.83 1o64B1 PHE 62 H 0.22 0.44 0.28 -0.55 8.34 8.71 1o64B1 PHE 62 HA 0.04 0.41 0.91 -0.75 4.62 5.23 1o64B1 PHE 62 HB2 0.06 -0.06 0.15 -0.04 3.15 3.26 1o64B1 PHE 62 HB3 0.08 -0.05 0.01 -0.04 3.06 3.06 1o64B1 PHE 62 HD2 0.08 0.04 -0.10 -0.04 7.28 7.26 1o64B1 PHE 62 HE2 0.12 0.00 -0.16 -0.04 7.38 7.30 1o64B1 PHE 62 HZ 0.30 0.02 -0.13 -0.04 7.32 7.47 1o64B1 CYS 63 H 0.11 0.58 0.25 -0.55 8.50 8.90 1o64B1 CYS 63 HA 0.07 0.01 0.47 -0.75 4.58 4.38 1o64B1 CYS 63 HB2 -0.08 -0.12 0.18 -0.04 2.97 2.91 1o64B1 CYS 63 HB3 0.00 0.18 0.04 -0.04 2.97 3.16 1o64B1 GLY 64 H -0.01 0.08 0.17 -0.55 8.43 8.12 1o64B1 GLY 64 HA2 0.09 0.41 0.65 -0.51 4.01 4.64 1o64B1 GLY 64 HA3 0.01 -0.08 0.32 -0.51 4.01 3.75 1o64B1 THR 65 H 0.04 0.24 0.32 -0.55 8.28 8.34 1o64B1 THR 65 HA -0.47 0.15 0.37 -0.75 4.39 3.69 1o64B1 THR 65 HB -0.04 -0.06 0.10 -0.04 4.32 4.28 1o64B1 THR 65 HG23 -0.41 0.05 -0.00 -0.04 1.22 0.82 1o64B1 ASP 66 H -0.00 0.02 -0.20 -0.55 8.40 7.67 1o64B1 ASP 66 HA 0.05 0.11 0.39 -0.75 4.63 4.42 1o64B1 ASP 66 HB2 -0.20 0.04 -0.08 -0.04 2.71 2.43 1o64B1 ASP 66 HB3 -0.07 0.01 -0.00 -0.04 2.70 2.59 1o64B1 VAL 67 H -0.20 0.08 -0.25 -0.55 8.24 7.32 1o64B1 VAL 67 HA -0.70 0.02 0.38 -0.75 4.13 3.08 1o64B1 VAL 67 HB -0.27 0.13 0.06 -0.04 2.12 1.99 1o64B1 VAL 67 HG13 -0.32 0.05 -0.13 -0.04 0.97 0.52 1o64B1 VAL 67 HG23 -0.78 -0.03 -0.08 -0.04 0.95 0.02 1o64B1 LEU 68 H -0.25 0.31 -0.21 -0.55 8.37 7.68 1o64B1 LEU 68 HA -0.15 0.09 0.34 -0.75 4.35 3.87 1o64B1 LEU 68 HB2 -0.39 0.00 0.05 -0.04 1.64 1.26 1o64B1 LEU 68 HB3 -0.25 0.03 -0.06 -0.04 1.64 1.32 1o64B1 LEU 68 HG -0.32 0.02 -0.13 -0.04 1.64 1.17 1o64B1 LEU 68 HD13 -0.56 -0.00 -0.11 -0.04 0.93 0.21 1o64B1 LEU 68 HD23 -0.15 -0.01 -0.12 -0.04 0.89 0.57 1o64B1 LEU 69 H -0.22 0.59 -0.11 -0.55 8.37 8.09 1o64B1 LEU 69 HA -0.12 0.14 0.62 -0.75 4.35 4.23 1o64B1 LEU 69 HB2 -0.31 -0.02 0.07 -0.04 1.64 1.33 1o64B1 LEU 69 HB3 -0.15 -0.05 -0.01 -0.04 1.64 1.38 1o64B1 LEU 69 HG -0.41 0.01 -0.02 -0.04 1.64 1.18 1o64B1 LEU 69 HD13 -0.97 -0.03 -0.07 -0.04 0.93 -0.18 1o64B1 LEU 69 HD23 -0.18 0.02 -0.03 -0.04 0.89 0.66 1o64B1 GLU 70 H 0.03 0.44 -0.22 -0.55 8.60 8.30 1o64B1 GLU 70 HA 0.16 -0.11 0.37 -0.75 4.29 3.95 1o64B1 GLU 70 HB2 0.44 -0.07 0.08 -0.04 2.09 2.49 1o64B1 GLU 70 HB3 0.41 0.10 0.14 -0.04 1.99 2.59 1o64B1 GLU 70 HG2 0.50 0.02 0.03 -0.04 2.34 2.85 1o64B1 GLU 70 HG3 0.32 0.07 -0.15 -0.04 2.34 2.54 1o64B1 LYS 71 H 0.05 0.60 -0.06 -0.55 8.42 8.46 1o64B1 LYS 71 HA 0.08 0.05 0.80 -0.75 4.32 4.50 1o64B1 LYS 71 HB2 0.13 -0.04 0.08 -0.04 1.87 2.00 1o64B1 LYS 71 HB3 0.02 -0.00 -0.06 -0.04 1.79 1.71 1o64B1 LYS 71 HG2 0.05 0.07 -0.10 -0.04 1.46 1.45 1o64B1 LYS 71 HG3 0.11 -0.03 0.01 -0.04 1.46 1.51 1o64B1 LYS 71 HD2 0.25 -0.04 0.02 -0.04 1.69 1.88 1o64B1 LYS 71 HD3 0.09 -0.03 -0.05 -0.04 1.68 1.65 1o64B1 LYS 71 HE2 0.07 -0.00 -0.03 -0.04 2.99 2.99 1o64B1 LYS 71 HE3 0.10 -0.01 -0.01 -0.04 2.99 3.02 1o64B1 GLU 72 H 0.03 0.09 0.07 -0.55 8.60 8.24 1o64B1 THR 73 H -0.04 0.26 0.23 -0.55 8.28 8.18 1o64B1 THR 73 HA -0.03 0.19 0.91 -0.75 4.39 4.72 1o64B1 THR 73 HB -0.04 -0.01 -0.14 -0.04 4.32 4.09 1o64B1 THR 73 HG23 -0.04 0.08 -0.21 -0.04 1.22 1.01 1o64B1 SER 74 H -0.04 0.23 -0.06 -0.55 8.46 8.05 1o64B1 SER 74 HA -0.04 0.21 0.89 -0.75 4.49 4.80 1o64B1 SER 74 HB2 -0.03 0.01 0.13 -0.04 3.95 4.02 1o64B1 SER 74 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89 1o64B1 LEU 75 H -0.05 0.32 -0.05 -0.55 8.37 8.03 1o64B1 LEU 75 HA -0.06 0.21 0.67 -0.75 4.35 4.42 1o64B1 LEU 75 HB2 -0.07 -0.02 -0.08 -0.04 1.64 1.42 1o64B1 LEU 75 HB3 -0.08 0.02 -0.03 -0.04 1.64 1.52 1o64B1 LEU 75 HG -0.05 -0.12 -0.33 -0.04 1.64 1.09 1o64B1 LEU 75 HD13 -0.06 -0.02 -0.15 -0.04 0.93 0.66 1o64B1 LEU 75 HD23 -0.04 0.06 0.03 -0.04 0.89 0.89 1o64B1 ILE 76 H -0.09 0.63 0.25 -0.55 8.25 8.48 1o64B1 ILE 76 HA -0.12 0.07 0.63 -0.75 4.18 4.00 1o64B1 ILE 76 HB -0.21 0.01 0.10 -0.04 1.89 1.75 1o64B1 ILE 76 HG12 -0.16 0.02 -0.02 -0.04 1.49 1.29 1o64B1 ILE 76 HG13 -0.11 -0.03 -0.04 -0.04 1.21 0.99 1o64B1 ILE 76 HG23 -0.40 0.00 -0.12 -0.04 0.93 0.37 1o64B1 ILE 76 HD13 -0.28 0.00 -0.05 -0.04 0.88 0.52 1o64B1 GLN 77 H -0.10 0.17 0.07 -0.55 8.47 8.06 1o64B1 GLN 77 HA -0.11 0.35 0.92 -0.75 4.36 4.76 1o64B1 GLN 77 HB2 -0.02 -0.02 0.13 -0.04 2.15 2.19 1o64B1 GLN 77 HB3 0.04 -0.02 0.08 -0.04 2.02 2.07 1o64B1 GLN 77 HG2 0.00 0.01 -0.08 -0.04 2.40 2.29 1o64B1 GLN 77 HG3 -0.06 0.02 -0.58 -0.04 2.39 1.72 1o64B1 GLN 77 HE21 -0.08 -0.01 -0.03 -0.04 6.97 6.81 1o64B1 GLN 77 HE22 -0.07 0.15 -0.11 -0.04 7.69 7.62 1o64B1 PRO 78 HA -0.04 0.06 0.50 -0.51 4.44 4.45 1o64B1 PRO 78 HB2 0.00 0.03 -0.07 -0.04 2.28 2.19 1o64B1 PRO 78 HB3 -0.08 -0.02 0.01 -0.04 2.02 1.90 1o64B1 PRO 78 HG2 -0.81 0.03 -0.00 -0.04 2.03 1.21 1o64B1 PRO 78 HG3 -0.27 0.00 -0.09 -0.04 2.03 1.63 1o64B1 PRO 78 HD2 -0.27 0.47 0.05 -0.04 3.68 3.89 1o64B1 PRO 78 HD3 -0.21 0.02 -0.30 -0.04 3.65 3.11 1o64B1 PHE 79 H -0.38 0.34 0.04 -0.55 8.34 7.79 1o64B1 PHE 79 HA -0.05 0.09 0.36 -0.75 4.62 4.28 1o64B1 PHE 79 HB2 -0.22 -0.02 0.16 -0.04 3.15 3.03 1o64B1 PHE 79 HB3 -0.12 0.17 0.09 -0.04 3.06 3.16 1o64B1 PHE 79 HD2 -0.08 0.10 -0.35 -0.04 7.28 6.91 1o64B1 PHE 79 HE2 -0.05 -0.02 -0.15 -0.04 7.38 7.12 1o64B1 PHE 79 HZ -0.08 0.03 -0.03 -0.04 7.32 7.20 1o64B1 PHE 80 H -0.29 0.23 0.16 -0.55 8.34 7.89 1o64B1 PHE 80 HA 0.00 0.06 0.99 -0.75 4.62 4.92 1o64B1 PHE 80 HB2 -0.19 0.10 -0.08 -0.04 3.15 2.95 1o64B1 PHE 80 HB3 -0.38 -0.04 -0.16 -0.04 3.06 2.44 1o64B1 PHE 80 HD2 -0.10 0.11 -0.35 -0.04 7.28 6.90 1o64B1 PHE 80 HE2 -0.04 0.03 -0.09 -0.04 7.38 7.23 1o64B1 PHE 80 HZ -0.03 0.00 -0.06 -0.04 7.32 7.19 1o64B1 ILE 81 H 0.27 0.69 0.29 -0.55 8.25 8.95 1o64B1 ILE 81 HA 0.07 0.19 0.78 -0.75 4.18 4.47 1o64B1 ILE 81 HB 0.22 -0.07 0.24 -0.04 1.89 2.23 1o64B1 ILE 81 HG12 0.29 -0.06 -0.01 -0.04 1.49 1.67 1o64B1 ILE 81 HG13 -0.01 0.08 0.02 -0.04 1.21 1.26 1o64B1 ILE 81 HG23 0.24 -0.04 -0.05 -0.04 0.93 1.04 1o64B1 ILE 81 HD13 0.27 0.01 -0.20 -0.04 0.88 0.91 1o64B1 PRO 82 HA 0.26 0.07 0.32 -0.51 4.44 4.58 1o64B1 PRO 82 HB2 0.06 0.02 -0.03 -0.04 2.28 2.29 1o64B1 PRO 82 HB3 0.04 0.03 0.06 -0.04 2.02 2.10 1o64B1 PRO 82 HG2 0.00 0.12 0.06 -0.04 2.03 2.18 1o64B1 PRO 82 HG3 -0.07 0.07 0.05 -0.04 2.03 2.04 1o64B1 PRO 82 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 1o64B1 PRO 82 HD3 -0.05 0.29 0.26 -0.04 3.65 4.11 1o64B1 THR 83 H 0.12 0.07 -0.15 -0.55 8.28 7.78 1o64B1 THR 83 HA 0.07 0.01 0.29 -0.75 4.39 4.01 1o64B1 THR 83 HB 0.08 0.06 0.08 -0.04 4.32 4.49 1o64B1 THR 83 HG23 0.11 -0.03 -0.01 -0.04 1.22 1.25 1o64B1 ASN 84 H 0.05 0.13 0.15 -0.55 8.53 8.32 1o64B1 ASN 84 HA 0.05 0.15 0.65 -0.75 4.76 4.86 1o64B1 ASN 84 HB2 0.03 -0.02 0.24 -0.04 2.88 3.09 1o64B1 ASN 84 HB3 0.03 -0.02 0.12 -0.04 2.79 2.88 1o64B1 ASN 84 HD21 0.03 0.01 0.01 -0.04 7.03 7.04 1o64B1 ASN 84 HD22 0.02 -0.02 0.03 -0.04 7.74 7.72 1o64B1 ILE 85 H 0.05 0.41 0.25 -0.55 8.25 8.41 1o64B1 SER 86 H 0.03 0.30 0.15 -0.55 8.46 8.39 1o64B1 SER 86 HA 0.01 0.19 0.60 -0.75 4.49 4.53 1o64B1 SER 86 HB2 0.01 0.04 0.11 -0.04 3.95 4.06 1o64B1 SER 86 HB3 0.02 0.16 -0.21 -0.04 3.93 3.86 1o64B1 ARG 87 H -0.03 0.58 0.41 -0.55 8.46 8.87 1o64B1 ARG 87 HA -0.05 0.13 1.12 -0.75 4.34 4.79 1o64B1 ARG 87 HB2 -0.05 -0.02 0.00 -0.04 1.90 1.79 1o64B1 ARG 87 HB3 -0.09 0.07 -0.17 -0.04 1.80 1.57 1o64B1 ARG 87 HG2 -0.02 0.00 -0.07 -0.04 1.67 1.54 1o64B1 ARG 87 HG3 -0.01 -0.01 -0.43 -0.04 1.67 1.18 1o64B1 ARG 87 HD2 -0.02 0.00 -0.10 -0.04 3.22 3.06 1o64B1 ARG 87 HD3 -0.01 0.04 -0.09 -0.04 3.22 3.12 1o64B1 MET 88 H -0.35 0.79 0.33 -0.55 8.47 8.69 1o64B1 MET 88 HA -0.33 0.09 0.60 -0.75 4.52 4.12 1o64B1 MET 88 HB2 -1.00 -0.07 0.00 -0.04 2.15 1.04 1o64B1 MET 88 HB3 -1.63 -0.04 0.17 -0.04 2.03 0.48 1o64B1 MET 88 HG2 -0.79 0.04 -0.13 -0.04 2.63 1.71 1o64B1 MET 88 HG3 -0.50 0.09 -0.18 -0.04 2.56 1.92 1o64B1 MET 88 HE3 -0.99 -0.01 -0.11 -0.04 2.10 0.95 1o64B1 VAL 89 H -0.19 0.65 0.38 -0.55 8.24 8.52 1o64B1 VAL 89 HA -0.21 0.07 1.04 -0.75 4.13 4.28 1o64B1 VAL 89 HB -0.08 0.16 0.11 -0.04 2.12 2.27 1o64B1 VAL 89 HG13 -0.09 -0.02 -0.22 -0.04 0.97 0.60 1o64B1 VAL 89 HG23 -0.06 -0.00 -0.20 -0.04 0.95 0.64 1o64B1 LEU 90 H -0.14 0.64 0.33 -0.55 8.37 8.66 1o64B1 LEU 90 HA -0.10 0.24 0.95 -0.75 4.35 4.68 1o64B1 LEU 90 HB2 -0.30 0.00 0.02 -0.04 1.64 1.32 1o64B1 LEU 90 HB3 -0.03 -0.07 0.12 -0.04 1.64 1.62 1o64B1 LEU 90 HG 0.10 0.00 -0.16 -0.04 1.64 1.54 1o64B1 LEU 90 HD13 0.14 0.05 -0.04 -0.04 0.93 1.04 1o64B1 LEU 90 HD23 0.43 0.01 -0.14 -0.04 0.89 1.15 1o64B1 ALA 91 H 0.00 0.81 0.40 -0.55 8.40 9.06 1o64B1 ALA 91 HA 0.01 0.14 0.74 -0.75 4.34 4.48 1o64B1 ALA 91 HB3 -0.00 -0.03 -0.16 -0.04 1.41 1.18 1o64B1 GLY 92 H 0.01 0.49 0.28 -0.55 8.43 8.67 1o64B1 GLY 92 HA2 0.01 0.11 0.62 -0.51 4.01 4.24 1o64B1 GLY 92 HA3 0.01 0.17 0.36 -0.51 4.01 4.04 1o64B1 PRO 93 HA 0.00 0.21 0.67 -0.51 4.44 4.82 1o64B1 PRO 93 HB2 -0.00 -0.03 0.10 -0.04 2.28 2.31 1o64B1 PRO 93 HB3 -0.00 0.08 0.14 -0.04 2.02 2.19 1o64B1 PRO 93 HG2 -0.00 0.10 0.14 -0.04 2.03 2.22 1o64B1 PRO 93 HG3 0.00 -0.00 0.06 -0.04 2.03 2.04 1o64B1 PRO 93 HD2 -0.00 0.19 0.29 -0.04 3.68 4.12 1o64B1 PRO 93 HD3 0.00 0.14 0.26 -0.04 3.65 4.02 1o64B1 LYS 94 H 0.00 0.88 0.46 -0.55 8.42 9.21 1o64B1 LYS 94 HA 0.01 -0.10 0.39 -0.75 4.32 3.86 1o64B1 LYS 94 HB2 0.00 0.23 0.13 -0.04 1.87 2.19 1o64B1 LYS 94 HB3 0.00 -0.01 0.11 -0.04 1.79 1.85 1o64B1 LYS 94 HG2 0.00 -0.01 -0.07 -0.04 1.46 1.34 1o64B1 LYS 94 HG3 0.00 -0.04 -0.08 -0.04 1.46 1.30 1o64B1 LYS 94 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 1o64B1 LYS 94 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.59 1o64B1 LYS 94 HE2 0.00 -0.02 -0.06 -0.04 2.99 2.87 1o64B1 LYS 94 HE3 0.00 0.06 0.07 -0.04 2.99 3.07 1o64B1 GLY 95 H 0.01 0.07 0.16 -0.55 8.43 8.12 1o64B1 GLY 95 HA2 0.00 -0.02 0.37 -0.51 4.01 3.85 1o64B1 GLY 95 HA3 0.00 0.11 0.42 -0.51 4.01 4.04 1o64B1 ARG 96 H -0.00 0.49 -0.43 -0.55 8.46 7.97 1o64B1 GLY 97 H 0.00 -0.01 -0.24 -0.55 8.43 7.64 1o64B1 GLY 97 HA2 0.01 -0.06 0.19 -0.51 4.01 3.64 1o64B1 GLY 97 HA3 -0.00 0.06 0.25 -0.51 4.01 3.81 1o64B1 ILE 98 H -0.02 0.09 0.10 -0.55 8.25 7.87 1o64B1 ILE 98 HA -0.10 0.18 0.76 -0.75 4.18 4.26 1o64B1 ILE 98 HB -0.09 -0.05 0.10 -0.04 1.89 1.81 1o64B1 ILE 98 HG12 0.02 0.01 -0.12 -0.04 1.49 1.36 1o64B1 ILE 98 HG13 0.03 -0.13 -0.26 -0.04 1.21 0.81 1o64B1 ILE 98 HG23 -0.57 0.03 -0.15 -0.04 0.93 0.20 1o64B1 ILE 98 HD13 0.24 0.00 -0.05 -0.04 0.88 1.03 1o64B1 PRO 99 HA -0.08 0.02 0.47 -0.51 4.44 4.33 1o64B1 PRO 99 HB2 -0.09 0.15 -0.04 -0.04 2.28 2.27 1o64B1 PRO 99 HB3 -0.06 0.01 0.09 -0.04 2.02 2.02 1o64B1 PRO 99 HG2 -0.17 0.02 0.01 -0.04 2.03 1.86 1o64B1 PRO 99 HG3 -0.08 -0.06 0.08 -0.04 2.03 1.93 1o64B1 PRO 99 HD2 -0.17 -0.00 0.18 -0.04 3.68 3.64 1o64B1 PRO 99 HD3 -0.08 0.28 0.15 -0.04 3.65 3.96 1o64B1 GLU 100 H -0.07 0.04 0.15 -0.55 8.60 8.17 1o64B1 GLY 101 H -0.07 0.08 0.14 -0.55 8.43 8.03 1o64B1 GLY 101 HA2 -0.00 -0.02 0.33 -0.51 4.01 3.81 1o64B1 GLY 101 HA3 -0.03 0.00 0.49 -0.51 4.01 3.97 1o64B1 GLU 102 H -0.02 0.05 0.16 -0.55 8.60 8.24 1o64B1 GLU 102 HA 0.05 0.33 0.56 -0.75 4.29 4.47 1o64B1 GLU 102 HB2 0.01 -0.06 0.04 -0.04 2.09 2.03 1o64B1 GLU 102 HB3 -0.00 -0.02 0.07 -0.04 1.99 2.00 1o64B1 GLU 102 HG2 0.04 0.02 -0.30 -0.04 2.34 2.06 1o64B1 GLU 102 HG3 0.07 -0.05 -0.34 -0.04 2.34 1.99 1o64B1 LYS 103 H 0.01 0.50 0.34 -0.55 8.42 8.72 1o64B1 LYS 103 HA -0.07 0.20 0.90 -0.75 4.32 4.59 1o64B1 LYS 103 HB2 -0.01 -0.10 0.05 -0.04 1.87 1.77 1o64B1 LYS 103 HB3 -0.10 -0.03 -0.04 -0.04 1.79 1.58 1o64B1 LYS 103 HG2 -0.64 -0.07 -0.07 -0.04 1.46 0.64 1o64B1 LYS 103 HG3 -0.32 0.23 -0.26 -0.04 1.46 1.06 1o64B1 LYS 103 HD2 -0.24 0.18 0.07 -0.04 1.69 1.66 1o64B1 LYS 103 HD3 -0.37 -0.15 -0.07 -0.04 1.68 1.05 1o64B1 LYS 103 HE2 -1.45 -0.11 -0.03 -0.04 2.99 1.36 1o64B1 LYS 103 HE3 -2.02 -0.08 -0.08 -0.04 2.99 0.77 1o64B1 ARG 104 H -0.01 0.20 0.12 -0.55 8.46 8.21 1o64B1 ARG 104 HA 0.03 0.22 0.85 -0.75 4.34 4.68 1o64B1 ARG 104 HB2 0.00 -0.24 0.27 -0.04 1.90 1.89 1o64B1 ARG 104 HB3 0.01 0.15 0.14 -0.04 1.80 2.06 1o64B1 ARG 104 HG2 0.01 0.00 -0.01 -0.04 1.67 1.63 1o64B1 ARG 104 HG3 -0.00 0.01 -0.02 -0.04 1.67 1.62 1o64B1 ARG 104 HD2 0.00 0.15 -0.00 -0.04 3.22 3.33 1o64B1 ARG 104 HD3 -0.00 -0.02 -0.02 -0.04 3.22 3.14 1o64B1 ILE 105 H 0.06 0.70 0.28 -0.55 8.25 8.74 1o64B1 ILE 105 HA 0.05 0.32 1.03 -0.75 4.18 4.82 1o64B1 ILE 105 HB 0.10 -0.07 -0.02 -0.04 1.89 1.87 1o64B1 ILE 105 HG12 0.11 0.03 -0.45 -0.04 1.49 1.14 1o64B1 ILE 105 HG13 0.13 0.12 -0.38 -0.04 1.21 1.04 1o64B1 ILE 105 HG23 0.09 -0.01 -0.37 -0.04 0.93 0.60 1o64B1 ILE 105 HD13 0.32 -0.00 -0.19 -0.04 0.88 0.97 1o64B1 ALA 106 H 0.03 0.53 0.30 -0.55 8.40 8.71 1o64B1 ALA 106 HA 0.02 0.26 0.95 -0.75 4.34 4.81 1o64B1 ALA 106 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 1o64B1 THR 107 H -0.00 0.67 0.34 -0.55 8.28 8.73 1o64B1 THR 107 HA 0.03 0.09 0.68 -0.75 4.39 4.44 1o64B1 THR 107 HB 0.07 0.14 -0.40 -0.04 4.32 4.10 1o64B1 THR 107 HG23 0.05 0.02 -0.47 -0.04 1.22 0.79 1o64B1 LYS 108 H -0.10 0.20 0.21 -0.55 8.42 8.17 1o64B1 LYS 108 HA -0.27 0.44 0.91 -0.75 4.32 4.65 1o64B1 LYS 108 HB2 -0.82 -0.09 0.09 -0.04 1.87 1.01 1o64B1 LYS 108 HB3 -0.72 0.03 0.15 -0.04 1.79 1.21 1o64B1 LYS 108 HG2 -0.22 0.18 -0.21 -0.04 1.46 1.16 1o64B1 LYS 108 HG3 -0.16 -0.12 -0.28 -0.04 1.46 0.87 1o64B1 LYS 108 HD2 -0.08 -0.11 -0.34 -0.04 1.69 1.12 1o64B1 LYS 108 HD3 -0.07 -0.09 -0.06 -0.04 1.68 1.42 1o64B1 LYS 108 HE2 -0.34 -0.00 0.00 -0.04 2.99 2.61 1o64B1 LYS 108 HE3 -0.14 0.21 0.01 -0.04 2.99 3.03 1o64B1 PHE 109 H 0.02 0.05 -0.16 -0.55 8.34 7.69 1o64B1 PHE 109 HA 0.05 0.26 0.83 -0.75 4.62 5.01 1o64B1 PHE 109 HB2 0.06 0.02 0.09 -0.04 3.15 3.27 1o64B1 PHE 109 HB3 0.13 -0.00 0.05 -0.04 3.06 3.19 1o64B1 PHE 109 HD2 0.18 0.10 -0.07 -0.04 7.28 7.45 1o64B1 PHE 109 HE2 0.28 -0.07 -0.06 -0.04 7.38 7.50 1o64B1 PHE 109 HZ 0.15 -0.02 -0.05 -0.04 7.32 7.36 1o64B1 PRO 110 HA 0.08 0.07 0.32 -0.51 4.44 4.39 1o64B1 PRO 110 HB2 0.04 0.08 -0.02 -0.04 2.28 2.34 1o64B1 PRO 110 HB3 0.02 0.07 -0.01 -0.04 2.02 2.06 1o64B1 PRO 110 HG2 0.02 0.03 0.08 -0.04 2.03 2.12 1o64B1 PRO 110 HG3 -0.02 0.10 0.02 -0.04 2.03 2.09 1o64B1 PRO 110 HD2 -0.01 0.21 0.08 -0.04 3.68 3.91 1o64B1 PRO 110 HD3 -0.06 0.15 -0.39 -0.04 3.65 3.31 1o64B1 ASN 111 H 0.11 0.18 -0.08 -0.55 8.53 8.19 1o64B1 ASN 111 HA 0.07 0.09 0.40 -0.75 4.76 4.56 1o64B1 ASN 111 HB2 0.11 0.06 0.16 -0.04 2.88 3.16 1o64B1 ASN 111 HB3 0.07 0.06 0.03 -0.04 2.79 2.91 1o64B1 ASN 111 HD21 0.05 -0.08 0.07 -0.04 7.03 7.04 1o64B1 ASN 111 HD22 0.09 0.65 0.22 -0.04 7.74 8.66 1o64B1 VAL 112 H 0.18 0.04 -0.24 -0.55 8.24 7.68 1o64B1 VAL 112 HA 0.14 0.13 0.38 -0.75 4.13 4.02 1o64B1 VAL 112 HB 0.23 0.02 0.02 -0.04 2.12 2.34 1o64B1 VAL 112 HG13 0.12 -0.00 -0.25 -0.04 0.97 0.80 1o64B1 VAL 112 HG23 0.19 0.01 -0.15 -0.04 0.95 0.95 1o64B1 THR 113 H 0.15 0.46 -0.28 -0.55 8.28 8.05 1o64B1 THR 113 HA 0.13 0.01 0.35 -0.75 4.39 4.13 1o64B1 THR 113 HB 0.11 0.08 0.03 -0.04 4.32 4.50 1o64B1 THR 113 HG23 0.13 0.00 -0.19 -0.04 1.22 1.13 1o64B1 GLN 114 H 0.10 0.64 -0.10 -0.55 8.47 8.56 1o64B1 GLN 114 HA 0.09 0.01 0.39 -0.75 4.36 4.10 1o64B1 GLN 114 HB2 0.07 -0.00 0.13 -0.04 2.15 2.30 1o64B1 GLN 114 HB3 0.06 0.09 0.23 -0.04 2.02 2.36 1o64B1 GLN 114 HG2 0.04 -0.02 0.02 -0.04 2.40 2.40 1o64B1 GLN 114 HG3 0.04 0.01 -0.14 -0.04 2.39 2.26 1o64B1 GLN 114 HE21 0.06 0.02 0.05 -0.04 6.97 7.06 1o64B1 GLN 114 HE22 0.05 -0.01 0.03 -0.04 7.69 7.73 1o64B1 ARG 115 H 0.08 0.59 -0.10 -0.55 8.46 8.47 1o64B1 ARG 115 HA 0.02 0.00 0.26 -0.75 4.34 3.87 1o64B1 ARG 115 HB2 0.08 0.08 0.11 -0.04 1.90 2.13 1o64B1 ARG 115 HB3 0.03 -0.03 -0.04 -0.04 1.80 1.72 1o64B1 ARG 115 HG2 0.02 -0.05 0.02 -0.04 1.67 1.62 1o64B1 ARG 115 HG3 0.04 0.10 0.03 -0.04 1.67 1.80 1o64B1 ARG 115 HD2 0.01 -0.03 -0.01 -0.04 3.22 3.15 1o64B1 ARG 115 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 1o64B1 TYR 116 H 0.17 0.48 -0.29 -0.55 8.29 8.09 1o64B1 TYR 116 HA -0.08 0.02 0.43 -0.75 4.56 4.17 1o64B1 TYR 116 HB2 -0.02 -0.02 0.03 -0.04 3.06 3.02 1o64B1 TYR 116 HB3 -0.02 0.07 0.12 -0.04 2.98 3.11 1o64B1 TYR 116 HD2 -0.08 0.02 -0.14 -0.04 7.15 6.91 1o64B1 TYR 116 HE2 -0.18 0.02 -0.13 -0.04 6.85 6.51 1o64B1 CYS 117 H 0.11 0.73 -0.05 -0.55 8.50 8.75 1o64B1 CYS 117 HA -0.27 -0.02 0.40 -0.75 4.58 3.93 1o64B1 CYS 117 HB2 0.09 0.13 0.18 -0.04 2.97 3.33 1o64B1 CYS 117 HB3 0.13 0.11 -0.03 -0.04 2.97 3.14 1o64B1 GLU 118 H -0.04 0.60 -0.10 -0.55 8.60 8.51 1o64B1 GLU 118 HA -0.08 0.01 0.37 -0.75 4.29 3.85 1o64B1 GLU 118 HB2 -0.04 0.09 0.14 -0.04 2.09 2.23 1o64B1 GLU 118 HB3 -0.04 -0.05 0.05 -0.04 1.99 1.90 1o64B1 GLU 118 HG2 -0.01 -0.04 0.03 -0.04 2.34 2.28 1o64B1 GLU 118 HG3 0.00 0.27 0.10 -0.04 2.34 2.67 1o64B1 SER 119 H -0.19 0.54 -0.19 -0.55 8.46 8.08 1o64B1 SER 119 HA -0.15 -0.00 0.36 -0.75 4.49 3.94 1o64B1 SER 119 HB2 -0.15 -0.08 0.12 -0.04 3.95 3.79 1o64B1 SER 119 HB3 -0.13 0.02 0.14 -0.04 3.93 3.92 1o64B1 LYS 120 H -0.54 0.37 -0.39 -0.55 8.42 7.30 1o64B1 LYS 120 HA -0.46 0.11 0.82 -0.75 4.32 4.04 1o64B1 LYS 120 HB2 -1.59 0.03 0.04 -0.04 1.87 0.31 1o64B1 LYS 120 HB3 -1.60 -0.05 0.03 -0.04 1.79 0.12 1o64B1 LYS 120 HG2 -1.68 0.16 -0.06 -0.04 1.46 -0.17 1o64B1 LYS 120 HG3 -2.02 -0.08 -0.06 -0.04 1.46 -0.75 1o64B1 LYS 120 HD2 -0.50 0.00 0.03 -0.04 1.69 1.18 1o64B1 LYS 120 HD3 -0.59 0.04 -0.18 -0.04 1.68 0.91 1o64B1 LYS 120 HE2 -0.39 -0.03 -0.07 -0.04 2.99 2.46 1o64B1 LYS 120 HE3 -0.35 -0.03 -0.05 -0.04 2.99 2.51 1o64B1 GLY 121 H -0.23 0.41 -0.12 -0.55 8.43 7.94 1o64B1 GLY 121 HA2 -0.09 0.02 0.31 -0.51 4.01 3.73 1o64B1 GLY 121 HA3 -0.04 0.02 0.43 -0.51 4.01 3.90 1o64B1 TRP 122 H -0.05 0.44 -0.03 -0.55 7.97 7.79 1o64B1 TRP 122 HA -0.13 0.18 0.77 -0.75 4.62 4.69 1o64B1 TRP 122 HB2 -0.05 -0.09 -0.05 -0.04 3.23 3.00 1o64B1 TRP 122 HB3 -0.01 0.06 -0.22 -0.04 3.23 3.02 1o64B1 TRP 122 HD1 -0.06 0.09 -0.39 -0.04 7.22 6.81 1o64B1 TRP 122 HE1 -0.03 0.00 -0.06 -0.04 10.20 10.07 1o64B1 TRP 122 HE3 0.08 -0.05 -0.13 -0.04 7.59 7.45 1o64B1 TRP 122 HZ2 0.03 -0.01 -0.06 -0.04 7.44 7.36 1o64B1 TRP 122 HZ3 0.23 -0.07 -0.12 -0.04 7.13 7.12 1o64B1 TRP 122 HH2 0.14 -0.05 -0.10 -0.04 7.19 7.14 1o64B1 HIS 123 H 0.10 0.23 0.11 -0.55 8.41 8.30 1o64B1 HIS 123 HA 0.09 0.11 0.66 -0.75 4.63 4.74 1o64B1 HIS 123 HB2 0.03 -0.03 0.05 -0.04 3.26 3.27 1o64B1 HIS 123 HB3 0.04 0.00 0.01 -0.04 3.20 3.21 1o64B1 HIS 123 HD2 0.03 0.00 -0.00 -0.04 6.97 6.96 1o64B1 HIS 123 HE1 0.03 -0.01 -0.05 -0.04 7.75 7.68 1o64B1 CYS 124 H 0.15 0.21 0.15 -0.55 8.50 8.46 1o64B1 CYS 124 HA 0.12 0.21 1.11 -0.75 4.58 5.27 1o64B1 CYS 124 HB2 0.15 -0.04 -0.03 -0.04 2.97 3.01 1o64B1 CYS 124 HB3 0.16 0.01 -0.14 -0.04 2.97 2.95 1o64B1 ARG 125 H 0.07 0.72 0.18 -0.55 8.46 8.88 1o64B1 ARG 125 HA 0.05 0.15 0.92 -0.75 4.34 4.71 1o64B1 ARG 125 HB2 0.03 0.00 -0.05 -0.04 1.90 1.85 1o64B1 ARG 125 HB3 0.03 -0.03 0.09 -0.04 1.80 1.85 1o64B1 ARG 125 HG2 0.02 0.00 -0.05 -0.04 1.67 1.60 1o64B1 ARG 125 HG3 0.03 0.06 -0.26 -0.04 1.67 1.46 1o64B1 ARG 125 HD2 0.03 0.01 0.04 -0.04 3.22 3.26 1o64B1 ARG 125 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.18 1o64B1 ILE 126 H 0.05 0.18 0.08 -0.55 8.25 8.01 1o64B1 ILE 126 HA 0.06 0.28 0.85 -0.75 4.18 4.61 1o64B1 ILE 126 HB 0.05 -0.01 0.11 -0.04 1.89 2.01 1o64B1 ILE 126 HG12 0.10 0.01 -0.16 -0.04 1.49 1.40 1o64B1 ILE 126 HG13 0.09 -0.04 -0.28 -0.04 1.21 0.93 1o64B1 ILE 126 HG23 0.05 -0.01 -0.16 -0.04 0.93 0.77 1o64B1 ILE 126 HD13 0.08 0.02 -0.08 -0.04 0.88 0.87 1o64B1 ILE 127 H 0.03 0.69 0.31 -0.55 8.25 8.73 1o64B1 ILE 127 HA 0.01 0.22 0.95 -0.75 4.18 4.61 1o64B1 ILE 127 HB 0.01 -0.13 0.10 -0.04 1.89 1.83 1o64B1 ILE 127 HG12 0.01 0.02 -0.13 -0.04 1.49 1.35 1o64B1 ILE 127 HG13 0.02 -0.06 -0.51 -0.04 1.21 0.63 1o64B1 ILE 127 HG23 -0.00 0.01 -0.11 -0.04 0.93 0.79 1o64B1 ILE 127 HD13 0.01 -0.04 -0.12 -0.04 0.88 0.70 1o64B1 PRO 128 HA -0.04 0.23 0.62 -0.51 4.44 4.75 1o64B1 PRO 128 HB2 -0.04 0.00 0.00 -0.04 2.28 2.20 1o64B1 PRO 128 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.02 1o64B1 PRO 128 HG2 -0.01 0.03 0.08 -0.04 2.03 2.09 1o64B1 PRO 128 HG3 -0.01 -0.00 0.04 -0.04 2.03 2.02 1o64B1 PRO 128 HD2 -0.01 0.10 0.23 -0.04 3.68 3.96 1o64B1 PRO 128 HD3 0.01 0.35 0.07 -0.04 3.65 4.03 1o64B1 LEU 129 H -0.08 0.63 0.41 -0.55 8.37 8.78 1o64B1 LEU 129 HA -0.05 0.19 0.77 -0.75 4.35 4.51 1o64B1 LEU 129 HB2 -0.05 -0.10 -0.08 -0.04 1.64 1.36 1o64B1 LEU 129 HB3 -0.04 -0.08 0.07 -0.04 1.64 1.55 1o64B1 LEU 129 HG -0.02 0.12 -0.33 -0.04 1.64 1.37 1o64B1 LEU 129 HD13 -0.01 -0.01 -0.05 -0.04 0.93 0.82 1o64B1 LEU 129 HD23 -0.02 0.05 0.03 -0.04 0.89 0.91 1o64B1 LYS 130 H -0.06 0.16 0.15 -0.55 8.42 8.12 1o64B1 LYS 130 HA -0.14 0.21 0.91 -0.75 4.32 4.55 1o64B1 LYS 130 HB2 -0.05 0.01 0.02 -0.04 1.87 1.81 1o64B1 LYS 130 HB3 -0.07 -0.01 0.10 -0.04 1.79 1.76 1o64B1 LYS 130 HG2 -0.06 -0.01 -0.07 -0.04 1.46 1.28 1o64B1 LYS 130 HG3 -0.05 0.03 -0.00 -0.04 1.46 1.39 1o64B1 LYS 130 HD2 -0.10 -0.03 0.03 -0.04 1.69 1.55 1o64B1 LYS 130 HD3 -0.12 0.07 -0.11 -0.04 1.68 1.47 1o64B1 LYS 130 HE2 -0.07 0.04 -0.08 -0.04 2.99 2.84 1o64B1 LYS 130 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.87 1o64B1 GLY 131 H -0.05 0.25 0.07 -0.55 8.43 8.15 1o64B1 GLY 131 HA2 -0.04 0.01 0.24 -0.51 4.01 3.71 1o64B1 GLY 131 HA3 -0.03 0.13 0.47 -0.51 4.01 4.07 1o64B1 SER 132 H -0.00 0.16 0.13 -0.55 8.46 8.20 1o64B1 SER 132 HA 0.00 0.00 0.33 -0.75 4.49 4.07 1o64B1 SER 132 HB2 -0.01 0.17 -0.08 -0.04 3.95 4.00 1o64B1 SER 132 HB3 -0.00 0.03 0.14 -0.04 3.93 4.06 1o64B1 VAL 133 H -0.00 0.04 -0.25 -0.55 8.24 7.47 1o64B1 VAL 133 HA -0.01 0.17 0.27 -0.75 4.13 3.80 1o64B1 VAL 133 HB 0.02 -0.05 -0.01 -0.04 2.12 2.03 1o64B1 VAL 133 HG13 0.02 0.03 -0.20 -0.04 0.97 0.78 1o64B1 VAL 133 HG23 -0.03 -0.03 -0.21 -0.04 0.95 0.64 1o64B1 GLU 134 H 0.01 -0.01 -0.33 -0.55 8.60 7.72 1o64B1 GLU 134 HA 0.01 0.10 0.16 -0.75 4.29 3.81 1o64B1 GLU 134 HB2 0.01 0.14 -0.02 -0.04 2.09 2.18 1o64B1 GLU 134 HB3 0.01 -0.11 -0.07 -0.04 1.99 1.78 1o64B1 GLU 134 HG2 0.00 0.11 -0.29 -0.04 2.34 2.13 1o64B1 GLU 134 HG3 0.01 0.11 -0.11 -0.04 2.34 2.31 1o64B1 LEU 135 H 0.00 0.36 -0.52 -0.55 8.37 7.67 1o64B1 LEU 135 HA 0.00 0.10 0.48 -0.75 4.35 4.17 1o64B1 LEU 135 HB2 -0.00 -0.06 0.07 -0.04 1.64 1.61 1o64B1 LEU 135 HB3 -0.00 0.14 0.11 -0.04 1.64 1.84 1o64B1 LEU 135 HG -0.00 -0.01 -0.09 -0.04 1.64 1.50 1o64B1 LEU 135 HD13 -0.00 -0.00 0.04 -0.04 0.93 0.92 1o64B1 LEU 135 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.84 1o64B1 ALA 136 H 0.00 0.47 -0.14 -0.55 8.40 8.18 1o64B1 ALA 136 HA -0.00 -0.01 0.18 -0.75 4.34 3.75 1o64B1 ALA 136 HB3 0.00 0.01 0.02 -0.04 1.41 1.40 1o64B1 PRO 137 HA 0.00 0.43 0.52 -0.51 4.44 4.88 1o64B1 PRO 137 HB2 0.00 0.06 -0.06 -0.04 2.28 2.23 1o64B1 PRO 137 HB3 0.00 0.15 -0.02 -0.04 2.02 2.11 1o64B1 PRO 137 HG2 0.01 0.00 -0.14 -0.04 2.03 1.86 1o64B1 PRO 137 HG3 0.01 0.01 -0.29 -0.04 2.03 1.72 1o64B1 PRO 137 HD2 0.00 0.26 -0.40 -0.04 3.68 3.51 1o64B1 PRO 137 HD3 0.01 0.08 -0.02 -0.04 3.65 3.68 1o64B1 ILE 138 H 0.00 0.20 -0.28 -0.55 8.25 7.62 1o64B1 ILE 138 HA -0.00 0.07 0.45 -0.75 4.18 3.94 1o64B1 ILE 138 HB -0.00 0.07 0.15 -0.04 1.89 2.07 1o64B1 ILE 138 HG12 0.00 0.15 0.14 -0.04 1.49 1.74 1o64B1 ILE 138 HG13 0.00 -0.08 0.06 -0.04 1.21 1.15 1o64B1 ILE 138 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1o64B1 ILE 138 HD13 0.00 0.01 0.01 -0.04 0.88 0.86 1o64B1 ALA 139 H -0.00 0.55 -0.04 -0.55 8.40 8.36 1o64B1 ALA 139 HA -0.00 0.09 0.58 -0.75 4.34 4.25 1o64B1 ALA 139 HB3 -0.00 -0.04 0.04 -0.04 1.41 1.37 1o64B1 GLY 140 H -0.00 0.30 -0.46 -0.55 8.43 7.73 1o64B1 GLY 140 HA2 -0.00 0.10 0.29 -0.51 4.01 3.88 1o64B1 GLY 140 HA3 -0.00 0.05 0.46 -0.51 4.01 4.01 1o64B1 LEU 141 H -0.00 0.36 -0.07 -0.55 8.37 8.11 1o64B1 LEU 141 HA -0.00 0.10 0.52 -0.75 4.35 4.21 1o64B1 LEU 141 HB2 -0.00 -0.00 0.01 -0.04 1.64 1.60 1o64B1 LEU 141 HB3 -0.00 -0.08 0.07 -0.04 1.64 1.58 1o64B1 LEU 141 HG 0.00 -0.01 -0.19 -0.04 1.64 1.40 1o64B1 LEU 141 HD13 -0.00 0.01 0.02 -0.04 0.93 0.92 1o64B1 LEU 141 HD23 -0.00 -0.02 -0.05 -0.04 0.89 0.77 1o64B1 SER 142 H 0.00 0.31 -0.24 -0.55 8.46 7.98 1o64B1 SER 142 HA 0.01 0.17 0.66 -0.75 4.49 4.56 1o64B1 SER 142 HB2 0.02 0.10 -0.17 -0.04 3.95 3.86 1o64B1 SER 142 HB3 0.01 -0.03 -0.37 -0.04 3.93 3.50 1o64B1 ASP 143 H 0.00 0.34 0.31 -0.55 8.40 8.51 1o64B1 ASP 143 HA -0.01 0.14 0.76 -0.75 4.63 4.77 1o64B1 ASP 143 HB2 -0.02 0.02 0.16 -0.04 2.71 2.83 1o64B1 ASP 143 HB3 -0.03 0.05 0.07 -0.04 2.70 2.75 1o64B1 LEU 144 H 0.02 0.48 0.37 -0.55 8.37 8.69 1o64B1 LEU 144 HA 0.02 0.24 0.95 -0.75 4.35 4.80 1o64B1 LEU 144 HB2 0.07 -0.08 -0.02 -0.04 1.64 1.56 1o64B1 LEU 144 HB3 0.07 0.02 0.14 -0.04 1.64 1.82 1o64B1 LEU 144 HG -0.01 -0.09 -0.29 -0.04 1.64 1.20 1o64B1 LEU 144 HD13 0.02 -0.02 -0.10 -0.04 0.93 0.79 1o64B1 LEU 144 HD23 0.01 0.09 -0.06 -0.04 0.89 0.89 1o64B1 ILE 145 H 0.03 0.80 0.41 -0.55 8.25 8.93 1o64B1 ILE 145 HA 0.03 0.25 0.88 -0.75 4.18 4.59 1o64B1 ILE 145 HB 0.03 -0.03 -0.04 -0.04 1.89 1.81 1o64B1 ILE 145 HG12 0.01 0.10 -0.17 -0.04 1.49 1.39 1o64B1 ILE 145 HG13 0.01 -0.06 -0.34 -0.04 1.21 0.78 1o64B1 ILE 145 HG23 0.02 0.00 -0.24 -0.04 0.93 0.67 1o64B1 ILE 145 HD13 0.01 -0.03 -0.30 -0.04 0.88 0.52 1o64B1 VAL 146 H 0.04 0.50 0.19 -0.55 8.24 8.42 1o64B1 VAL 146 HA -0.06 0.41 0.94 -0.75 4.13 4.67 1o64B1 VAL 146 HB 0.05 -0.05 0.08 -0.04 2.12 2.16 1o64B1 VAL 146 HG13 -0.07 -0.03 -0.18 -0.04 0.97 0.66 1o64B1 VAL 146 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.68 1o64B1 ASP 147 H -0.04 0.62 0.26 -0.55 8.40 8.69 1o64B1 ASP 147 HA 0.25 0.01 0.55 -0.75 4.63 4.68 1o64B1 ASP 147 HB2 0.07 0.06 -0.37 -0.04 2.71 2.43 1o64B1 ASP 147 HB3 0.04 0.06 -0.17 -0.04 2.70 2.58 1o64B1 ILE 148 H 0.16 0.08 0.15 -0.55 8.25 8.09 1o64B1 ILE 148 HA -0.08 0.30 0.75 -0.75 4.18 4.39 1o64B1 ILE 148 HB 0.10 -0.05 0.08 -0.04 1.89 1.98 1o64B1 ILE 148 HG12 -0.13 0.03 -0.14 -0.04 1.49 1.21 1o64B1 ILE 148 HG13 -0.08 -0.07 -0.06 -0.04 1.21 0.96 1o64B1 ILE 148 HG23 0.02 -0.01 -0.19 -0.04 0.93 0.70 1o64B1 ILE 148 HD13 0.15 -0.00 -0.05 -0.04 0.88 0.93 1o64B1 THR 149 H -0.04 0.74 0.42 -0.55 8.28 8.85 1o64B1 THR 149 HA 0.00 0.08 0.89 -0.75 4.39 4.61 1o64B1 THR 149 HB -0.02 0.06 -0.11 -0.04 4.32 4.22 1o64B1 THR 149 HG23 -0.03 0.07 -0.10 -0.04 1.22 1.12 1o64B1 GLU 150 H 0.01 -0.11 0.14 -0.55 8.60 8.10 1o64B1 GLU 150 HA 0.01 0.29 1.08 -0.75 4.29 4.91 1o64B1 GLU 150 HB2 0.02 0.00 0.06 -0.04 2.09 2.13 1o64B1 GLU 150 HB3 0.01 -0.21 0.26 -0.04 1.99 2.01 1o64B1 GLU 150 HG2 0.01 -0.03 -0.05 -0.04 2.34 2.24 1o64B1 GLU 150 HG3 0.02 0.33 0.20 -0.04 2.34 2.84 1o64B1 THR 151 H 0.01 -0.03 0.25 -0.55 8.28 7.96 1o64B1 THR 151 HA 0.01 0.32 0.64 -0.75 4.39 4.60 1o64B1 THR 151 HB 0.01 0.12 0.10 -0.04 4.32 4.51 1o64B1 THR 151 HG23 0.01 0.04 0.04 -0.04 1.22 1.27 1o64B1 GLY 152 H 0.00 -0.15 0.06 -0.55 8.43 7.80 1o64B1 GLY 152 HA2 -0.00 -0.01 0.27 -0.51 4.01 3.76 1o64B1 GLY 152 HA3 0.00 0.34 0.60 -0.51 4.01 4.43 1o64B1 ARG 153 H 0.01 -0.02 -0.13 -0.55 8.46 7.77 1o64B1 THR 154 H 0.01 -0.02 -0.01 -0.55 8.28 7.71 1o64B1 THR 154 HA 0.01 0.16 0.37 -0.75 4.39 4.17 1o64B1 THR 154 HB 0.01 -0.05 0.02 -0.04 4.32 4.26 1o64B1 THR 154 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1o64B1 LEU 155 H 0.00 -0.07 -0.43 -0.55 8.37 7.33 1o64B1 LEU 155 HA 0.00 0.10 0.36 -0.75 4.35 4.06 1o64B1 LEU 155 HB2 0.00 0.06 0.05 -0.04 1.64 1.72 1o64B1 LEU 155 HB3 0.00 0.16 -0.16 -0.04 1.64 1.60 1o64B1 LEU 155 HG 0.00 -0.19 -0.09 -0.04 1.64 1.32 1o64B1 LEU 155 HD13 -0.01 0.02 -0.18 -0.04 0.93 0.71 1o64B1 LEU 155 HD23 0.00 0.01 -0.22 -0.04 0.89 0.65 1o64B1 LYS 156 H 0.00 0.52 0.02 -0.55 8.42 8.42 1o64B1 LYS 156 HA 0.00 0.11 0.32 -0.75 4.32 4.00 1o64B1 LYS 156 HB2 0.00 0.17 0.20 -0.04 1.87 2.20 1o64B1 LYS 156 HB3 0.00 -0.03 0.13 -0.04 1.79 1.85 1o64B1 LYS 156 HG2 0.00 -0.00 0.01 -0.04 1.46 1.43 1o64B1 LYS 156 HG3 0.00 -0.00 0.07 -0.04 1.46 1.49 1o64B1 LYS 156 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.60 1o64B1 LYS 156 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 1o64B1 LYS 156 HE2 0.00 0.00 0.00 -0.04 2.99 2.96 1o64B1 LYS 156 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1o64B1 GLU 157 H 0.00 0.59 -0.14 -0.55 8.60 8.51 1o64B1 GLU 157 HA 0.00 0.08 0.47 -0.75 4.29 4.09 1o64B1 GLU 157 HB2 0.00 0.06 0.07 -0.04 2.09 2.18 1o64B1 GLU 157 HB3 0.00 -0.03 0.12 -0.04 1.99 2.05 1o64B1 GLU 157 HG2 0.00 0.01 0.02 -0.04 2.34 2.33 1o64B1 GLU 157 HG3 0.00 -0.07 0.05 -0.04 2.34 2.28 1o64B1 ASN 158 H 0.00 0.42 -0.54 -0.55 8.53 7.87 1o64B1 ASN 158 HA 0.00 0.16 0.90 -0.75 4.76 5.08 1o64B1 ASN 158 HB2 0.00 0.08 0.10 -0.04 2.88 3.02 1o64B1 ASN 158 HB3 0.00 -0.01 0.14 -0.04 2.79 2.89 1o64B1 ASN 158 HD21 0.00 -0.14 -0.06 -0.04 7.03 6.79 1o64B1 ASN 158 HD22 0.01 0.55 0.07 -0.04 7.74 8.32 1o64B1 ASN 159 H 0.00 0.38 -0.18 -0.55 8.53 8.18 1o64B1 ASN 159 HA 0.00 0.06 0.33 -0.75 4.76 4.40 1o64B1 ASN 159 HB2 0.00 0.14 -0.27 -0.04 2.88 2.71 1o64B1 ASN 159 HB3 0.00 -0.07 0.23 -0.04 2.79 2.91 1o64B1 ASN 159 HD21 0.00 -0.02 -0.01 -0.04 7.03 6.96 1o64B1 ASN 159 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 1o64B1 LEU 160 H 0.00 0.50 -0.15 -0.55 8.37 8.18 1o64B1 LEU 160 HA 0.00 0.22 0.81 -0.75 4.35 4.63 1o64B1 LEU 160 HB2 0.00 -0.18 -0.04 -0.04 1.64 1.38 1o64B1 LEU 160 HB3 0.00 -0.05 -0.17 -0.04 1.64 1.38 1o64B1 LEU 160 HG 0.00 0.16 -0.27 -0.04 1.64 1.49 1o64B1 LEU 160 HD13 0.01 -0.01 -0.11 -0.04 0.93 0.77 1o64B1 LEU 160 HD23 0.00 0.01 -0.28 -0.04 0.89 0.58 1o64B1 GLU 161 H 0.01 0.73 0.25 -0.55 8.60 9.04 1o64B1 GLU 161 HA 0.00 0.16 0.95 -0.75 4.29 4.65 1o64B1 GLU 161 HB2 0.01 0.04 0.04 -0.04 2.09 2.14 1o64B1 GLU 161 HB3 0.01 0.00 -0.07 -0.04 1.99 1.89 1o64B1 GLU 161 HG2 0.01 0.09 -0.07 -0.04 2.34 2.33 1o64B1 GLU 161 HG3 0.01 0.02 -0.25 -0.04 2.34 2.08 1o64B1 ILE 162 H 0.00 0.13 0.12 -0.55 8.25 7.95 1o64B1 ILE 162 HA -0.00 0.14 0.69 -0.75 4.18 4.26 1o64B1 ILE 162 HB -0.00 0.01 0.11 -0.04 1.89 1.97 1o64B1 ILE 162 HG12 -0.02 0.02 -0.08 -0.04 1.49 1.37 1o64B1 ILE 162 HG13 -0.01 -0.06 -0.03 -0.04 1.21 1.07 1o64B1 ILE 162 HG23 -0.02 0.02 -0.22 -0.04 0.93 0.67 1o64B1 ILE 162 HD13 -0.01 -0.01 -0.06 -0.04 0.88 0.76 1o64B1 LEU 163 H 0.02 0.58 0.30 -0.55 8.37 8.72 1o64B1 LEU 163 HA 0.04 0.15 0.69 -0.75 4.35 4.47 1o64B1 LEU 163 HB2 0.09 -0.02 -0.14 -0.04 1.64 1.53 1o64B1 LEU 163 HB3 0.11 0.01 -0.03 -0.04 1.64 1.68 1o64B1 LEU 163 HG 0.03 0.03 -0.19 -0.04 1.64 1.47 1o64B1 LEU 163 HD13 0.05 0.01 -0.28 -0.04 0.93 0.67 1o64B1 LEU 163 HD23 0.04 -0.00 -0.15 -0.04 0.89 0.74 1o64B1 ASP 164 H 0.00 0.24 0.12 -0.55 8.40 8.22 1o64B1 ASP 164 HA 0.03 0.09 0.39 -0.75 4.63 4.39 1o64B1 ASP 164 HB2 0.13 0.21 -0.28 -0.04 2.71 2.72 1o64B1 ASP 164 HB3 0.03 -0.13 -0.08 -0.04 2.70 2.48 1o64B1 GLU 165 H -0.00 0.23 0.08 -0.55 8.60 8.36 1o64B1 GLU 165 HA -0.09 0.08 0.84 -0.75 4.29 4.37 1o64B1 GLU 165 HB2 -0.01 0.05 0.10 -0.04 2.09 2.19 1o64B1 GLU 165 HB3 -0.04 -0.00 -0.03 -0.04 1.99 1.87 1o64B1 GLU 165 HG2 -0.01 -0.05 -0.05 -0.04 2.34 2.19 1o64B1 GLU 165 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.31 1o64B1 ILE 166 H -0.23 0.52 0.30 -0.55 8.25 8.29 1o64B1 ILE 166 HA -0.02 0.17 0.67 -0.75 4.18 4.24 1o64B1 ILE 166 HB -0.50 -0.04 -0.04 -0.04 1.89 1.26 1o64B1 ILE 166 HG12 -0.57 0.08 -0.16 -0.04 1.49 0.80 1o64B1 ILE 166 HG13 -0.39 -0.06 -0.28 -0.04 1.21 0.44 1o64B1 ILE 166 HG23 0.03 0.00 -0.15 -0.04 0.93 0.77 1o64B1 ILE 166 HD13 -0.63 -0.01 -0.26 -0.04 0.88 -0.06 1o64B1 PHE 167 H -0.40 0.34 0.24 -0.55 8.34 7.97 1o64B1 PHE 167 HA -0.04 0.15 0.41 -0.75 4.62 4.38 1o64B1 PHE 167 HB2 -0.05 0.08 0.09 -0.04 3.15 3.22 1o64B1 PHE 167 HB3 -0.04 0.22 0.06 -0.04 3.06 3.26 1o64B1 PHE 167 HD2 -0.07 0.13 -0.40 -0.04 7.28 6.91 1o64B1 PHE 167 HE2 -0.13 -0.07 -0.17 -0.04 7.38 6.98 1o64B1 PHE 167 HZ -0.21 -0.03 -0.11 -0.04 7.32 6.93 1o64B1 VAL 168 H 0.13 0.20 0.15 -0.55 8.24 8.16 1o64B1 VAL 168 HA 0.03 0.12 0.81 -0.75 4.13 4.34 1o64B1 VAL 168 HB 0.03 0.00 0.12 -0.04 2.12 2.23 1o64B1 VAL 168 HG13 0.02 0.02 -0.06 -0.04 0.97 0.91 1o64B1 VAL 168 HG23 0.02 0.01 0.01 -0.04 0.95 0.95 1o64B1 ILE 169 H 0.05 0.74 0.35 -0.55 8.25 8.84 1o64B1 ILE 169 HA 0.11 0.11 0.99 -0.75 4.18 4.65 1o64B1 ILE 169 HB 0.05 0.01 -0.00 -0.04 1.89 1.90 1o64B1 ILE 169 HG12 0.19 -0.15 -0.09 -0.04 1.49 1.40 1o64B1 ILE 169 HG13 0.17 0.09 -0.33 -0.04 1.21 1.10 1o64B1 ILE 169 HG23 0.06 -0.07 -0.14 -0.04 0.93 0.74 1o64B1 ILE 169 HD13 -0.04 -0.01 -0.25 -0.04 0.88 0.54 1o64B1 ARG 170 H 0.05 0.11 0.26 -0.55 8.46 8.33 1o64B1 ARG 170 HA 0.05 0.25 0.90 -0.75 4.34 4.79 1o64B1 ARG 170 HB2 -0.30 -0.06 -0.03 -0.04 1.90 1.47 1o64B1 ARG 170 HB3 -0.11 0.14 0.01 -0.04 1.80 1.80 1o64B1 ARG 170 HG2 0.07 0.33 -0.03 -0.04 1.67 2.00 1o64B1 ARG 170 HG3 -0.01 -0.13 -0.34 -0.04 1.67 1.14 1o64B1 ARG 170 HD2 0.26 0.03 -0.09 -0.04 3.22 3.37 1o64B1 ARG 170 HD3 0.14 0.23 -0.05 -0.04 3.22 3.49 1o64B1 THR 171 H 0.13 0.33 0.15 -0.55 8.28 8.34 1o64B1 THR 171 HA 0.18 0.06 0.68 -0.75 4.39 4.56 1o64B1 THR 171 HB 0.20 0.02 0.20 -0.04 4.32 4.70 1o64B1 THR 171 HG23 0.25 0.01 -0.15 -0.04 1.22 1.29 1o64B1 HIS 172 H 0.34 0.62 0.25 -0.55 8.41 9.08 1o64B1 HIS 172 HA 0.14 0.07 0.77 -0.75 4.63 4.86 1o64B1 HIS 172 HB2 -0.04 -0.02 0.04 -0.04 3.26 3.19 1o64B1 HIS 172 HB3 -0.04 0.16 -0.11 -0.04 3.20 3.16 1o64B1 HIS 172 HD2 -0.07 0.18 0.01 -0.04 6.97 7.04 1o64B1 HIS 172 HE1 -0.20 0.04 -0.05 -0.04 7.75 7.49 1o64B1 VAL 173 H -0.05 0.58 0.40 -0.55 8.24 8.62 1o64B1 VAL 173 HA -0.36 0.19 0.92 -0.75 4.13 4.13 1o64B1 VAL 173 HB -0.75 -0.02 0.16 -0.04 2.12 1.47 1o64B1 VAL 173 HG13 -0.45 0.01 -0.05 -0.04 0.97 0.44 1o64B1 VAL 173 HG23 0.01 -0.02 -0.09 -0.04 0.95 0.81 1o64B1 VAL 174 H -0.29 0.61 0.29 -0.55 8.24 8.30 1o64B1 VAL 174 HA -0.15 0.39 1.03 -0.75 4.13 4.65 1o64B1 VAL 174 HB -0.09 0.01 -0.03 -0.04 2.12 1.96 1o64B1 VAL 174 HG13 -0.07 -0.00 -0.26 -0.04 0.97 0.60 1o64B1 VAL 174 HG23 -0.09 -0.03 -0.23 -0.04 0.95 0.56 1o64B1 VAL 175 H -0.12 0.59 0.28 -0.55 8.24 8.45 1o64B1 VAL 175 HA -0.07 0.23 1.05 -0.75 4.13 4.59 1o64B1 VAL 175 HB -0.14 -0.10 0.05 -0.04 2.12 1.89 1o64B1 VAL 175 HG13 0.07 0.07 -0.08 -0.04 0.97 0.99 1o64B1 VAL 175 HG23 -0.09 -0.00 -0.20 -0.04 0.95 0.62 1o64B1 ASN 176 H -0.01 0.58 0.20 -0.55 8.53 8.75 1o64B1 ASN 176 HA -0.02 0.22 0.64 -0.75 4.76 4.85 1o64B1 ASN 176 HB2 0.01 0.08 0.11 -0.04 2.88 3.04 1o64B1 ASN 176 HB3 0.02 -0.07 0.31 -0.04 2.79 3.01 1o64B1 ASN 176 HD21 0.00 0.20 -0.41 -0.04 7.03 6.78 1o64B1 ASN 176 HD22 0.03 0.37 -0.06 -0.04 7.74 8.04 1o64B1 PRO 177 HA 0.05 0.07 0.41 -0.51 4.44 4.46 1o64B1 PRO 177 HB2 0.00 0.00 0.07 -0.04 2.28 2.32 1o64B1 PRO 177 HB3 0.01 0.04 0.06 -0.04 2.02 2.08 1o64B1 PRO 177 HG2 -0.03 0.11 0.04 -0.04 2.03 2.12 1o64B1 PRO 177 HG3 -0.04 -0.03 -0.02 -0.04 2.03 1.90 1o64B1 PRO 177 HD2 -0.03 0.08 0.32 -0.04 3.68 4.00 1o64B1 PRO 177 HD3 -0.04 0.26 0.47 -0.04 3.65 4.30 1o64B1 VAL 178 H 0.01 0.18 -0.13 -0.55 8.24 7.75 1o64B1 VAL 178 HA 0.04 0.06 0.36 -0.75 4.13 3.84 1o64B1 VAL 178 HB 0.03 0.14 0.09 -0.04 2.12 2.33 1o64B1 VAL 178 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 1o64B1 VAL 178 HG23 0.01 -0.02 0.08 -0.04 0.95 0.99 1o64B1 SER 179 H 0.04 0.17 -0.23 -0.55 8.46 7.90 1o64B1 SER 179 HA 0.04 -0.01 0.21 -0.75 4.49 3.97 1o64B1 SER 179 HB2 0.05 0.20 0.15 -0.04 3.95 4.31 1o64B1 SER 179 HB3 0.04 -0.05 0.02 -0.04 3.93 3.90 1o64B1 TYR 180 H 0.16 0.47 -0.29 -0.55 8.29 8.08 1o64B1 TYR 180 HA 0.00 0.00 0.38 -0.75 4.56 4.19 1o64B1 TYR 180 HB2 -0.01 0.03 0.01 -0.04 3.06 3.05 1o64B1 TYR 180 HB3 -0.01 0.11 0.04 -0.04 2.98 3.08 1o64B1 TYR 180 HD2 0.00 0.01 -0.06 -0.04 7.15 7.06 1o64B1 TYR 180 HE2 0.01 -0.01 -0.02 -0.04 6.85 6.79 1o64B1 ARG 181 H 0.07 0.46 -0.28 -0.55 8.46 8.16 1o64B1 ARG 181 HA -0.04 0.06 0.62 -0.75 4.34 4.22 1o64B1 ARG 181 HB2 0.03 0.18 0.25 -0.04 1.90 2.31 1o64B1 ARG 181 HB3 0.01 -0.06 -0.07 -0.04 1.80 1.64 1o64B1 ARG 181 HG2 0.05 -0.03 0.01 -0.04 1.67 1.66 1o64B1 ARG 181 HG3 0.06 0.10 0.01 -0.04 1.67 1.80 1o64B1 ARG 181 HD2 0.02 -0.02 -0.00 -0.04 3.22 3.18 1o64B1 ARG 181 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1o64B1 THR 182 H 0.01 0.56 0.12 -0.55 8.28 8.43 1o64B1 THR 182 HA -0.01 0.12 0.73 -0.75 4.39 4.47 1o64B1 THR 182 HB 0.01 -0.02 0.08 -0.04 4.32 4.34 1o64B1 THR 182 HG23 0.01 0.00 -0.00 -0.04 1.22 1.19 1o64B1 LYS 183 H -0.02 0.70 -0.15 -0.55 8.42 8.39 1o64B1 LYS 183 HA -0.02 0.18 0.88 -0.75 4.32 4.60 1o64B1 LYS 183 HB2 0.01 0.08 0.13 -0.04 1.87 2.04 1o64B1 LYS 183 HB3 -0.00 -0.11 0.19 -0.04 1.79 1.83 1o64B1 LYS 183 HG2 0.00 0.03 -0.04 -0.04 1.46 1.42 1o64B1 LYS 183 HG3 0.01 -0.06 -0.34 -0.04 1.46 1.03 1o64B1 LYS 183 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 1o64B1 LYS 183 HD3 0.01 -0.00 0.00 -0.04 1.68 1.64 1o64B1 LYS 183 HE2 0.03 -0.01 -0.07 -0.04 2.99 2.90 1o64B1 LYS 183 HE3 0.02 0.01 -0.03 -0.04 2.99 2.95 1o64B1 ARG 184 H -0.09 0.28 -0.29 -0.55 8.46 7.81 1o64B1 ARG 184 HA -0.27 0.13 0.37 -0.75 4.34 3.81 1o64B1 ARG 184 HB2 -0.16 0.13 0.11 -0.04 1.90 1.94 1o64B1 ARG 184 HB3 -0.13 -0.09 0.01 -0.04 1.80 1.55 1o64B1 ARG 184 HG2 -0.61 0.40 0.19 -0.04 1.67 1.61 1o64B1 ARG 184 HG3 -0.24 -0.04 0.06 -0.04 1.67 1.41 1o64B1 ARG 184 HD2 -0.17 -0.04 -0.12 -0.04 3.22 2.85 1o64B1 ARG 184 HD3 -0.37 -0.11 0.05 -0.04 3.22 2.75 1o64B1 GLU 185 H -0.05 0.14 -0.09 -0.55 8.60 8.05 1o64B1 GLU 186 H -0.00 0.12 -0.19 -0.55 8.60 7.98 1o64B1 GLU 186 HA 0.04 0.06 0.47 -0.75 4.29 4.10 1o64B1 GLU 186 HB2 0.01 -0.05 0.09 -0.04 2.09 2.10 1o64B1 GLU 186 HB3 0.01 0.09 0.08 -0.04 1.99 2.13 1o64B1 GLU 186 HG2 0.03 0.01 -0.02 -0.04 2.34 2.31 1o64B1 GLU 186 HG3 0.02 -0.03 0.05 -0.04 2.34 2.34 1o64B1 VAL 187 H 0.02 0.61 -0.11 -0.55 8.24 8.21 1o64B1 VAL 187 HA 0.11 0.03 0.36 -0.75 4.13 3.88 1o64B1 VAL 187 HB 0.06 0.10 0.11 -0.04 2.12 2.35 1o64B1 VAL 187 HG13 0.22 -0.02 -0.15 -0.04 0.97 0.98 1o64B1 VAL 187 HG23 0.05 0.02 -0.11 -0.04 0.95 0.87 1o64B1 VAL 188 H 0.05 0.65 -0.02 -0.55 8.24 8.37 1o64B1 VAL 188 HA 0.15 -0.03 0.29 -0.75 4.13 3.78 1o64B1 VAL 188 HB 0.03 0.08 0.20 -0.04 2.12 2.38 1o64B1 VAL 188 HG13 0.05 -0.02 -0.09 -0.04 0.97 0.87 1o64B1 VAL 188 HG23 0.07 0.02 0.07 -0.04 0.95 1.07 1o64B1 SER 189 H 0.06 0.70 -0.14 -0.55 8.46 8.54 1o64B1 SER 189 HA 0.04 -0.04 0.37 -0.75 4.49 4.11 1o64B1 SER 189 HB2 0.04 -0.00 0.12 -0.04 3.95 4.06 1o64B1 SER 189 HB3 0.07 0.09 0.16 -0.04 3.93 4.21 1o64B1 PHE 190 H 0.23 0.56 -0.18 -0.55 8.34 8.40 1o64B1 PHE 190 HA 0.03 0.03 0.52 -0.75 4.62 4.46 1o64B1 PHE 190 HB2 0.04 0.03 0.09 -0.04 3.15 3.26 1o64B1 PHE 190 HB3 0.05 0.14 0.16 -0.04 3.06 3.36 1o64B1 PHE 190 HD2 0.05 0.04 -0.11 -0.04 7.28 7.22 1o64B1 PHE 190 HE2 0.10 -0.01 -0.10 -0.04 7.38 7.33 1o64B1 PHE 190 HZ 0.23 -0.04 -0.11 -0.04 7.32 7.36 1o64B1 LEU 191 H 0.22 0.67 -0.02 -0.55 8.37 8.69 1o64B1 LEU 191 HA 0.05 -0.03 0.41 -0.75 4.35 4.02 1o64B1 LEU 191 HB2 0.18 0.08 0.10 -0.04 1.64 1.96 1o64B1 LEU 191 HB3 0.35 -0.07 -0.01 -0.04 1.64 1.88 1o64B1 LEU 191 HG 0.25 0.21 -0.01 -0.04 1.64 2.05 1o64B1 LEU 191 HD13 0.12 -0.02 -0.12 -0.04 0.93 0.86 1o64B1 LEU 191 HD23 0.06 -0.02 -0.06 -0.04 0.89 0.82 1o64B1 GLU 192 H 0.02 0.62 -0.15 -0.55 8.60 8.54 1o64B1 GLU 192 HA -0.08 -0.01 0.43 -0.75 4.29 3.88 1o64B1 GLU 192 HB2 -0.02 0.16 0.15 -0.04 2.09 2.34 1o64B1 GLU 192 HB3 -0.04 -0.05 0.01 -0.04 1.99 1.86 1o64B1 GLU 192 HG2 -0.01 -0.06 0.02 -0.04 2.34 2.25 1o64B1 GLU 192 HG3 0.03 0.08 0.04 -0.04 2.34 2.45 1o64B1 LYS 193 H -0.10 0.44 -0.09 -0.55 8.42 8.12 1o64B1 LYS 193 HA -0.10 -0.01 0.43 -0.75 4.32 3.89 1o64B1 LYS 193 HB2 -0.19 0.11 0.18 -0.04 1.87 1.93 1o64B1 LYS 193 HB3 -0.10 0.01 0.09 -0.04 1.79 1.75 1o64B1 LYS 193 HG2 -0.04 -0.05 0.09 -0.04 1.46 1.42 1o64B1 LYS 193 HG3 -0.04 0.04 0.15 -0.04 1.46 1.58 1o64B1 LYS 193 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1o64B1 LYS 193 HD3 0.01 0.12 0.06 -0.04 1.68 1.82 1o64B1 LYS 193 HE2 -0.00 -0.03 0.03 -0.04 2.99 2.95 1o64B1 LYS 193 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1o64B1 LEU 194 H -0.35 0.58 -0.19 -0.55 8.37 7.86 1o64B1 LEU 194 HA -0.21 0.03 0.46 -0.75 4.35 3.88 1o64B1 LEU 194 HB2 -0.60 0.02 0.02 -0.04 1.64 1.03 1o64B1 LEU 194 HB3 -0.12 0.12 0.11 -0.04 1.64 1.70 1o64B1 LEU 194 HG 0.14 -0.00 -0.31 -0.04 1.64 1.42 1o64B1 LEU 194 HD13 -0.05 -0.02 -0.06 -0.04 0.93 0.75 1o64B1 LEU 194 HD23 0.34 -0.02 -0.10 -0.04 0.89 1.07 1o64B1 GLN 195 H -0.23 0.71 -0.04 -0.55 8.47 8.37 1o64B1 GLN 195 HA -0.55 -0.02 0.49 -0.75 4.36 3.52 1o64B1 GLN 195 HB2 -1.06 0.00 0.09 -0.04 2.15 1.15 1o64B1 GLN 195 HB3 -0.34 0.08 0.17 -0.04 2.02 1.89 1o64B1 GLN 195 HG2 -0.32 -0.01 -0.08 -0.04 2.40 1.95 1o64B1 GLN 195 HG3 -0.55 -0.05 0.07 -0.04 2.39 1.81 1o64B1 GLN 195 HE21 -0.14 -0.00 -0.04 -0.04 6.97 6.75 1o64B1 GLN 195 HE22 -0.25 0.03 -0.05 -0.04 7.69 7.38 1o64B1 GLU 196 H -0.17 0.61 -0.19 -0.55 8.60 8.29 1o64B1 GLU 196 HA -0.11 -0.02 0.41 -0.75 4.29 3.80 1o64B1 GLU 196 HB2 -0.09 0.15 0.11 -0.04 2.09 2.21 1o64B1 GLU 196 HB3 -0.07 -0.08 0.04 -0.04 1.99 1.84 1o64B1 GLU 196 HG2 -0.08 -0.09 0.02 -0.04 2.34 2.15 1o64B1 GLU 196 HG3 -0.11 0.30 0.12 -0.04 2.34 2.61 1o64B1 VAL 197 H -0.13 0.49 -0.15 -0.55 8.24 7.90 1o64B1 VAL 197 HA -0.02 -0.01 0.43 -0.75 4.13 3.78 1o64B1 VAL 197 HB -0.10 0.11 0.15 -0.04 2.12 2.24 1o64B1 VAL 197 HG13 0.15 -0.02 -0.13 -0.04 0.97 0.93 1o64B1 VAL 197 HG23 -0.04 0.03 -0.09 -0.04 0.95 0.81 1o64B1 ILE 198 H -0.22 0.55 -0.20 -0.55 8.25 7.82 1o64B1 ILE 198 HA -0.25 -0.06 0.41 -0.75 4.18 3.51 1o64B1 ILE 198 HB -0.27 0.13 0.16 -0.04 1.89 1.87 1o64B1 ILE 198 HG12 -0.66 -0.13 0.02 -0.04 1.49 0.68 1o64B1 ILE 198 HG13 -0.44 0.23 0.05 -0.04 1.21 1.01 1o64B1 ILE 198 HG23 -0.14 -0.01 -0.06 -0.04 0.93 0.67 1o64B1 ILE 198 HD13 -0.08 -0.01 -0.13 -0.04 0.88 0.62 1o64B1 GLU 199 H -0.13 0.47 -0.15 -0.55 8.60 8.23 1o64B1 GLU 199 HA -0.07 -0.03 0.36 -0.75 4.29 3.80 1o64B1 GLU 199 HB2 -0.11 0.02 0.15 -0.04 2.09 2.10 1o64B1 GLU 199 HB3 -0.05 0.02 0.22 -0.04 1.99 2.14 1o64B1 GLU 199 HG2 -0.04 0.03 -0.16 -0.04 2.34 2.13 1o64B1 GLU 199 HG3 -0.07 -0.04 0.01 -0.04 2.34 2.20 1o64B1 HIS 200 H 0.07 0.37 0.02 -0.55 8.41 8.33 1o64B1 HIS 200 HA -0.02 -0.06 0.31 -0.75 4.63 4.11 1o64B1 HIS 200 HB2 -0.03 -0.03 0.13 -0.04 3.26 3.30 1o64B1 HIS 200 HB3 -0.01 0.04 0.14 -0.04 3.20 3.33 1o64B1 HIS 200 HD2 -0.02 -0.04 0.01 -0.04 6.97 6.88 1o64B1 HIS 200 HE1 0.00 -0.05 -0.06 -0.04 7.75 7.60 1o64B1 ASP 201 H 0.21 0.39 -0.23 -0.55 8.40 8.22 1o64B1 ASP 201 HA 0.07 -0.07 0.20 -0.75 4.63 4.08 1o64B1 ASP 201 HB2 0.24 -0.01 0.09 -0.04 2.71 2.99 1o64B1 ASP 201 HB3 0.23 0.17 0.11 -0.04 2.70 3.17