============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 8 0.900 39.607 9.442 12.247 -99.200 -91.000 TYR 16 0.840 42.037 37.157 3.770 -99.200 -91.000 HIS 19 0.900 33.295 45.108 2.924 -99.200 -91.000 TRP 28 1.040 47.633 27.277 5.802 -99.200 -91.000 TRP6 28 1.020 47.421 27.139 8.151 -99.200 -91.000 HIS 35 0.900 60.305 28.220 13.767 -99.200 -91.000 TYR 37 0.840 58.216 35.237 9.821 -99.200 -91.000 TRP 44 1.040 53.851 30.191 -1.074 -99.200 -91.000 TRP6 44 1.020 53.744 32.475 -0.460 -99.200 -91.000 TYR 48 0.840 40.987 36.383 -6.595 -99.200 -91.000 HIS 52 0.900 53.485 28.102 -6.291 -99.200 -91.000 TYR 58 0.840 50.795 19.180 3.968 -99.200 -91.000 TYR 84 0.840 51.313 21.767 10.770 -99.200 -91.000 PHE 94 1.000 52.353 40.465 4.884 -99.200 -91.000 HIS 95 0.900 45.171 36.363 10.861 -99.200 -91.000 PHE 96 1.000 52.684 37.385 10.400 -99.200 -91.000 TYR 99 0.840 45.880 27.106 14.265 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2or7A1 ALA 6 HA 0.09 -0.11 0.36 -0.75 4.34 3.92 2or7A1 ALA 6 HB3 0.05 -0.02 -0.02 -0.04 1.41 1.38 2or7A1 VAL 7 H 0.09 0.11 0.18 -0.55 8.24 8.08 2or7A1 VAL 7 HA 0.02 0.04 0.52 -0.75 4.13 3.95 2or7A1 VAL 7 HB -0.06 -0.08 0.05 -0.04 2.12 1.99 2or7A1 VAL 7 HG13 -0.11 0.02 -0.14 -0.04 0.97 0.69 2or7A1 VAL 7 HG23 -0.05 -0.01 0.07 -0.04 0.95 0.92 2or7A1 GLN 8 H -0.02 0.11 0.25 -0.55 8.47 8.27 2or7A1 GLN 8 HA -0.01 0.27 0.93 -0.75 4.36 4.80 2or7A1 GLN 8 HB2 -0.02 -0.07 0.17 -0.04 2.15 2.19 2or7A1 GLN 8 HB3 -0.02 0.01 0.06 -0.04 2.02 2.02 2or7A1 GLN 8 HG2 0.00 0.13 0.09 -0.04 2.40 2.57 2or7A1 GLN 8 HG3 -0.01 -0.06 0.05 -0.04 2.39 2.34 2or7A1 GLN 8 HE21 0.01 -0.09 -0.07 -0.04 6.97 6.78 2or7A1 GLN 8 HE22 0.02 0.40 -0.08 -0.04 7.69 7.98 2or7A1 GLY 9 H -0.03 0.69 0.43 -0.55 8.43 8.97 2or7A1 GLY 9 HA2 -0.06 0.20 0.83 -0.51 4.01 4.47 2or7A1 GLY 9 HA3 -0.05 -0.01 0.17 -0.51 4.01 3.61 2or7A1 LEU 10 H -0.04 0.29 0.03 -0.55 8.37 8.10 2or7A1 LEU 10 HA -0.04 0.18 0.87 -0.75 4.35 4.61 2or7A1 LEU 10 HB2 -0.15 -0.01 -0.16 -0.04 1.64 1.27 2or7A1 LEU 10 HB3 -0.29 -0.00 0.02 -0.04 1.64 1.33 2or7A1 LEU 10 HG -0.06 0.24 -0.28 -0.04 1.64 1.50 2or7A1 LEU 10 HD13 -0.05 -0.01 -0.31 -0.04 0.93 0.52 2or7A1 LEU 10 HD23 -0.43 -0.01 -0.09 -0.04 0.89 0.31 2or7A1 ALA 11 H 0.01 0.63 0.04 -0.55 8.40 8.54 2or7A1 ALA 11 HA 0.03 0.01 0.09 -0.75 4.34 3.72 2or7A1 ALA 11 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 2or7A1 GLY 12 H 0.02 0.73 0.20 -0.55 8.43 8.83 2or7A1 GLY 12 HA2 -0.04 -0.03 0.34 -0.51 4.01 3.78 2or7A1 GLY 12 HA3 -0.01 0.11 0.67 -0.51 4.01 4.27 2or7A1 HIS 13 H 0.16 0.50 -0.15 -0.55 8.41 8.38 2or7A1 HIS 13 HA -0.04 0.16 0.96 -0.75 4.63 4.96 2or7A1 HIS 13 HB2 -0.04 0.07 0.06 -0.04 3.26 3.31 2or7A1 HIS 13 HB3 -0.04 0.05 0.12 -0.04 3.20 3.29 2or7A1 HIS 13 HD2 -0.03 -0.02 0.00 -0.04 6.97 6.88 2or7A1 HIS 13 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.60 2or7A1 PRO 14 HA -0.06 0.31 0.75 -0.51 4.44 4.93 2or7A1 PRO 14 HB2 -0.06 0.03 -0.06 -0.04 2.28 2.14 2or7A1 PRO 14 HB3 -0.06 -0.07 0.08 -0.04 2.02 1.94 2or7A1 PRO 14 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 2or7A1 PRO 14 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 2or7A1 PRO 14 HD2 0.07 0.11 0.25 -0.04 3.68 4.07 2or7A1 PRO 14 HD3 -0.04 0.12 0.20 -0.04 3.65 3.89 2or7A1 VAL 15 H -0.11 0.47 0.29 -0.55 8.24 8.35 2or7A1 VAL 15 HA -0.08 0.16 0.74 -0.75 4.13 4.19 2or7A1 VAL 15 HB -0.09 -0.00 -0.16 -0.04 2.12 1.83 2or7A1 VAL 15 HG13 -0.18 0.01 -0.10 -0.04 0.97 0.65 2or7A1 VAL 15 HG23 -0.13 0.03 -0.14 -0.04 0.95 0.67 2or7A1 THR 16 H -0.12 0.22 0.12 -0.55 8.28 7.95 2or7A1 THR 16 HA -0.20 0.39 1.20 -0.75 4.39 5.02 2or7A1 THR 16 HB -0.08 -0.01 0.03 -0.04 4.32 4.22 2or7A1 THR 16 HG23 -0.06 -0.01 -0.39 -0.04 1.22 0.72 2or7A1 LEU 17 H -0.31 0.81 0.25 -0.55 8.37 8.57 2or7A1 LEU 17 HA -0.49 0.18 0.80 -0.75 4.35 4.08 2or7A1 LEU 17 HB2 -0.60 -0.08 0.17 -0.04 1.64 1.08 2or7A1 LEU 17 HB3 -0.64 0.04 -0.03 -0.04 1.64 0.97 2or7A1 LEU 17 HG -0.53 0.02 -0.18 -0.04 1.64 0.91 2or7A1 LEU 17 HD13 -0.61 -0.00 -0.10 -0.04 0.93 0.17 2or7A1 LEU 17 HD23 -0.54 0.02 -0.18 -0.04 0.89 0.15 2or7A1 PRO 18 HA 0.16 -0.07 0.42 -0.51 4.44 4.45 2or7A1 PRO 18 HB2 0.23 0.03 0.03 -0.04 2.28 2.53 2or7A1 PRO 18 HB3 0.12 -0.00 0.00 -0.04 2.02 2.10 2or7A1 PRO 18 HG2 0.08 0.05 0.04 -0.04 2.03 2.16 2or7A1 PRO 18 HG3 0.03 0.02 -0.05 -0.04 2.03 2.00 2or7A1 PRO 18 HD2 -0.01 0.09 0.18 -0.04 3.68 3.90 2or7A1 PRO 18 HD3 -0.14 0.37 0.19 -0.04 3.65 4.04 2or7A1 CYS 19 H 0.24 0.14 0.02 -0.55 8.50 8.35 2or7A1 CYS 19 HA 0.21 0.13 0.46 -0.75 4.58 4.62 2or7A1 CYS 19 HB2 0.29 0.08 -0.21 -0.04 2.97 3.09 2or7A1 CYS 19 HB3 0.24 0.04 -0.23 -0.04 2.97 2.99 2or7A1 ILE 20 H 0.21 0.31 0.10 -0.55 8.25 8.32 2or7A1 ILE 20 HA 0.14 0.37 1.03 -0.75 4.18 4.97 2or7A1 ILE 20 HB 0.06 -0.00 -0.06 -0.04 1.89 1.85 2or7A1 ILE 20 HG12 0.08 0.00 -0.16 -0.04 1.49 1.37 2or7A1 ILE 20 HG13 0.13 -0.25 -0.62 -0.04 1.21 0.43 2or7A1 ILE 20 HG23 -0.01 0.01 -0.16 -0.04 0.93 0.73 2or7A1 ILE 20 HD13 0.05 0.02 -0.10 -0.04 0.88 0.81 2or7A1 TYR 21 H -0.05 0.55 0.31 -0.55 8.29 8.54 2or7A1 TYR 21 HA -0.11 0.11 0.68 -0.75 4.56 4.48 2or7A1 TYR 21 HB2 -0.10 0.02 0.08 -0.04 3.06 3.01 2or7A1 TYR 21 HB3 -0.04 0.02 -0.25 -0.04 2.98 2.68 2or7A1 TYR 21 HD2 -0.04 0.02 -0.19 -0.04 7.15 6.90 2or7A1 TYR 21 HE2 -0.06 0.21 -0.10 -0.04 6.85 6.86 2or7A1 SER 22 H 0.03 0.18 0.14 -0.55 8.46 8.26 2or7A1 SER 22 HA -0.12 0.14 0.69 -0.75 4.49 4.45 2or7A1 SER 22 HB2 -0.01 0.09 0.12 -0.04 3.95 4.11 2or7A1 SER 22 HB3 0.02 0.06 0.21 -0.04 3.93 4.19 2or7A1 THR 23 H -0.22 0.30 0.17 -0.55 8.28 7.98 2or7A1 THR 23 HA -0.05 0.33 0.44 -0.75 4.39 4.36 2or7A1 THR 23 HB -0.07 -0.02 -0.14 -0.04 4.32 4.05 2or7A1 THR 23 HG23 -0.42 0.10 -0.22 -0.04 1.22 0.64 2or7A1 HIS 24 H 0.06 0.03 -0.12 -0.55 8.41 7.84 2or7A1 HIS 24 HA -0.01 0.12 0.43 -0.75 4.63 4.41 2or7A1 HIS 24 HB2 -0.03 -0.00 0.10 -0.04 3.26 3.28 2or7A1 HIS 24 HB3 -0.02 -0.05 0.04 -0.04 3.20 3.12 2or7A1 HIS 24 HD2 -0.01 -0.01 -0.09 -0.04 6.97 6.82 2or7A1 HIS 24 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 2or7A1 LEU 25 H 0.06 -0.01 -0.30 -0.55 8.37 7.56 2or7A1 LEU 25 HA -0.08 0.23 0.81 -0.75 4.35 4.56 2or7A1 LEU 25 HB2 0.03 -0.02 0.05 -0.04 1.64 1.67 2or7A1 LEU 25 HB3 0.01 0.06 0.03 -0.04 1.64 1.69 2or7A1 LEU 25 HG 0.09 -0.12 -0.08 -0.04 1.64 1.48 2or7A1 LEU 25 HD13 0.03 0.00 -0.01 -0.04 0.93 0.92 2or7A1 LEU 25 HD23 -0.03 0.04 -0.10 -0.04 0.89 0.76 2or7A1 GLY 26 H 0.07 0.32 -0.03 -0.55 8.43 8.25 2or7A1 GLY 26 HA2 0.05 0.16 0.71 -0.51 4.01 4.41 2or7A1 GLY 26 HA3 0.14 -0.00 0.30 -0.51 4.01 3.94 2or7A1 GLY 27 H 0.04 0.22 -0.25 -0.55 8.43 7.90 2or7A1 GLY 27 HA2 0.03 0.06 0.32 -0.51 4.01 3.91 2or7A1 GLY 27 HA3 0.04 0.10 0.53 -0.51 4.01 4.18 2or7A1 ILE 28 H 0.04 0.13 0.11 -0.55 8.25 7.97 2or7A1 ILE 28 HA 0.04 0.09 0.70 -0.75 4.18 4.26 2or7A1 ILE 28 HB -0.10 -0.05 0.18 -0.04 1.89 1.88 2or7A1 ILE 28 HG12 -0.13 0.15 0.03 -0.04 1.49 1.50 2or7A1 ILE 28 HG13 -0.02 -0.10 -0.01 -0.04 1.21 1.04 2or7A1 ILE 28 HG23 -0.81 -0.03 -0.11 -0.04 0.93 -0.06 2or7A1 ILE 28 HD13 -0.02 -0.03 0.05 -0.04 0.88 0.84 2or7A1 VAL 29 H 0.13 0.19 0.06 -0.55 8.24 8.07 2or7A1 VAL 29 HA 0.01 0.22 0.88 -0.75 4.13 4.49 2or7A1 VAL 29 HB -0.10 0.14 -0.01 -0.04 2.12 2.11 2or7A1 VAL 29 HG13 0.00 -0.01 -0.33 -0.04 0.97 0.59 2or7A1 VAL 29 HG23 -0.28 -0.01 -0.38 -0.04 0.95 0.24 2or7A1 PRO 30 HA 0.07 -0.15 0.22 -0.51 4.44 4.07 2or7A1 PRO 30 HB2 0.15 -0.02 0.00 -0.04 2.28 2.38 2or7A1 PRO 30 HB3 0.22 0.24 0.20 -0.04 2.02 2.64 2or7A1 PRO 30 HG2 0.07 0.03 0.07 -0.04 2.03 2.17 2or7A1 PRO 30 HG3 0.09 0.03 -0.01 -0.04 2.03 2.10 2or7A1 PRO 30 HD2 -0.02 0.18 0.17 -0.04 3.68 3.96 2or7A1 PRO 30 HD3 0.03 0.18 0.17 -0.04 3.65 3.99 2or7A1 MET 31 H 0.05 0.14 0.29 -0.55 8.47 8.41 2or7A1 MET 31 HA -0.33 0.14 0.85 -0.75 4.52 4.43 2or7A1 MET 31 HB2 -0.34 0.12 0.13 -0.04 2.15 2.02 2or7A1 MET 31 HB3 -0.23 0.05 -0.17 -0.04 2.03 1.63 2or7A1 MET 31 HG2 -0.02 0.02 -0.14 -0.04 2.63 2.45 2or7A1 MET 31 HG3 -0.01 -0.18 -0.09 -0.04 2.56 2.24 2or7A1 MET 31 HE3 -0.61 0.07 -0.20 -0.04 2.10 1.32 2or7A1 CYS 32 H -0.55 0.66 0.41 -0.55 8.50 8.48 2or7A1 CYS 32 HA -0.56 0.20 0.74 -0.75 4.58 4.21 2or7A1 CYS 32 HB2 -1.46 0.13 0.24 -0.04 2.97 1.84 2or7A1 CYS 32 HB3 -2.93 -0.02 0.03 -0.04 2.97 0.01 2or7A1 TRP 33 H -0.13 0.40 0.43 -0.55 7.97 8.12 2or7A1 TRP 33 HA -0.13 0.33 1.10 -0.75 4.62 5.16 2or7A1 TRP 33 HB2 -0.11 -0.13 0.14 -0.04 3.23 3.09 2or7A1 TRP 33 HB3 -0.04 0.05 0.01 -0.04 3.23 3.20 2or7A1 TRP 33 HD1 -0.05 -0.08 -0.19 -0.04 7.22 6.86 2or7A1 TRP 33 HE1 -0.00 0.61 -0.02 -0.04 10.20 10.74 2or7A1 TRP 33 HE3 0.10 0.08 -0.08 -0.04 7.59 7.64 2or7A1 TRP 33 HZ2 0.04 0.00 -0.05 -0.04 7.44 7.39 2or7A1 TRP 33 HZ3 0.24 -0.02 -0.26 -0.04 7.13 7.05 2or7A1 TRP 33 HH2 0.22 0.04 -0.23 -0.04 7.19 7.18 2or7A1 GLY 34 H 0.21 0.63 0.39 -0.55 8.43 9.11 2or7A1 GLY 34 HA2 0.01 0.13 0.85 -0.51 4.01 4.49 2or7A1 GLY 34 HA3 -0.01 0.12 0.26 -0.51 4.01 3.87 2or7A1 LEU 35 H -0.04 0.57 0.25 -0.55 8.37 8.61 2or7A1 LEU 35 HA -0.31 0.14 0.82 -0.75 4.35 4.25 2or7A1 LEU 35 HB2 -0.07 -0.04 0.17 -0.04 1.64 1.66 2or7A1 LEU 35 HB3 -0.15 0.02 0.06 -0.04 1.64 1.53 2or7A1 LEU 35 HG -0.14 -0.03 -0.04 -0.04 1.64 1.39 2or7A1 LEU 35 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 2or7A1 LEU 35 HD23 -0.37 0.01 -0.01 -0.04 0.89 0.48 2or7A1 GLY 36 H -0.17 0.80 0.17 -0.55 8.43 8.70 2or7A1 GLY 36 HA2 0.10 -0.02 0.30 -0.51 4.01 3.88 2or7A1 GLY 36 HA3 0.07 0.17 0.75 -0.51 4.01 4.49 2or7A1 GLU 37 H -0.55 0.11 0.09 -0.55 8.60 7.71 2or7A1 GLU 37 HA -0.17 0.17 0.55 -0.75 4.29 4.09 2or7A1 GLU 37 HB2 -0.24 -0.07 0.05 -0.04 2.09 1.79 2or7A1 GLU 37 HB3 -0.13 -0.01 0.08 -0.04 1.99 1.89 2or7A1 GLU 37 HG2 0.03 0.07 0.01 -0.04 2.34 2.42 2or7A1 GLU 37 HG3 0.26 -0.02 0.07 -0.04 2.34 2.61 2or7A1 CYS 38 H -0.25 0.19 0.13 -0.55 8.50 8.02 2or7A1 CYS 38 HA -0.43 0.11 0.29 -0.75 4.58 3.79 2or7A1 CYS 38 HB2 -0.30 -0.04 0.10 -0.04 2.97 2.68 2or7A1 CYS 38 HB3 -0.44 0.06 -0.06 -0.04 2.97 2.49 2or7A1 ARG 39 H -0.37 0.09 -0.11 -0.55 8.46 7.52 2or7A1 ARG 39 HA -0.70 0.18 0.47 -0.75 4.34 3.54 2or7A1 ARG 39 HB2 -0.06 0.06 0.05 -0.04 1.90 1.91 2or7A1 ARG 39 HB3 -0.19 0.02 0.04 -0.04 1.80 1.64 2or7A1 ARG 39 HG2 -0.11 0.05 -0.01 -0.04 1.67 1.56 2or7A1 ARG 39 HG3 -0.19 -0.13 0.04 -0.04 1.67 1.35 2or7A1 ARG 39 HD2 -0.04 -0.01 -0.22 -0.04 3.22 2.91 2or7A1 ARG 39 HD3 -0.02 0.05 -0.14 -0.04 3.22 3.07 2or7A1 HIS 40 H -0.42 0.15 -0.41 -0.55 8.41 7.19 2or7A1 HIS 40 HA 0.01 0.28 0.98 -0.75 4.63 5.14 2or7A1 HIS 40 HB2 -0.01 0.03 0.09 -0.04 3.26 3.33 2or7A1 HIS 40 HB3 -0.04 -0.06 -0.03 -0.04 3.20 3.02 2or7A1 HIS 40 HD2 -0.05 0.01 0.02 -0.04 6.97 6.91 2or7A1 HIS 40 HE1 -0.04 0.11 0.04 -0.04 7.75 7.83 2or7A1 SER 41 H -0.39 0.18 -0.05 -0.55 8.46 7.65 2or7A1 SER 41 HA 0.17 0.19 0.84 -0.75 4.49 4.94 2or7A1 SER 41 HB2 -0.12 0.12 -0.12 -0.04 3.95 3.78 2or7A1 SER 41 HB3 0.07 -0.12 -0.06 -0.04 3.93 3.79 2or7A1 TYR 42 H -0.46 0.17 0.07 -0.55 8.29 7.52 2or7A1 TYR 42 HA 0.01 0.01 0.27 -0.75 4.56 4.08 2or7A1 TYR 42 HB2 0.05 0.14 -0.06 -0.04 3.06 3.15 2or7A1 TYR 42 HB3 0.09 -0.06 0.10 -0.04 2.98 3.07 2or7A1 TYR 42 HD2 0.16 -0.06 -0.32 -0.04 7.15 6.89 2or7A1 TYR 42 HE2 -0.16 0.07 -0.13 -0.04 6.85 6.59 2or7A1 CYS 43 H 0.22 0.12 0.08 -0.55 8.50 8.37 2or7A1 CYS 43 HA 0.00 0.23 0.75 -0.75 4.58 4.81 2or7A1 CYS 43 HB2 0.02 -0.00 -0.01 -0.04 2.97 2.94 2or7A1 CYS 43 HB3 -0.14 0.00 0.06 -0.04 2.97 2.85 2or7A1 ILE 44 H 0.13 0.75 -0.16 -0.55 8.25 8.41 2or7A1 ILE 44 HA 0.13 0.02 0.39 -0.75 4.18 3.96 2or7A1 ILE 44 HB 0.10 -0.01 0.09 -0.04 1.89 2.03 2or7A1 ILE 44 HG12 0.11 -0.07 0.04 -0.04 1.49 1.52 2or7A1 ILE 44 HG13 0.16 0.26 0.12 -0.04 1.21 1.71 2or7A1 ILE 44 HG23 0.07 -0.01 -0.07 -0.04 0.93 0.88 2or7A1 ILE 44 HD13 0.12 -0.02 0.03 -0.04 0.88 0.97 2or7A1 ARG 45 H 0.06 0.18 -0.33 -0.55 8.46 7.81 2or7A1 ARG 45 HA 0.05 0.15 0.71 -0.75 4.34 4.49 2or7A1 ARG 45 HB2 0.01 0.06 0.24 -0.04 1.90 2.17 2or7A1 ARG 45 HB3 0.01 0.01 0.12 -0.04 1.80 1.90 2or7A1 ARG 45 HG2 0.03 0.02 -0.03 -0.04 1.67 1.65 2or7A1 ARG 45 HG3 0.05 -0.09 -0.16 -0.04 1.67 1.43 2or7A1 ARG 45 HD2 0.05 -0.03 -0.04 -0.04 3.22 3.16 2or7A1 ARG 45 HD3 0.06 0.15 -0.01 -0.04 3.22 3.38 2or7A1 SER 46 H 0.10 0.28 -0.24 -0.55 8.46 8.05 2or7A1 SER 46 HA -0.00 0.11 0.56 -0.75 4.49 4.40 2or7A1 SER 46 HB2 0.11 -0.06 -0.02 -0.04 3.95 3.94 2or7A1 SER 46 HB3 0.26 0.22 0.08 -0.04 3.93 4.46 2or7A1 LEU 47 H -0.03 0.57 0.41 -0.55 8.37 8.77 2or7A1 LEU 47 HA -0.20 0.11 0.92 -0.75 4.35 4.43 2or7A1 LEU 47 HB2 -0.03 -0.02 -0.05 -0.04 1.64 1.50 2or7A1 LEU 47 HB3 -0.54 -0.05 -0.00 -0.04 1.64 1.01 2or7A1 LEU 47 HG -0.13 0.06 -0.23 -0.04 1.64 1.30 2or7A1 LEU 47 HD13 0.01 0.00 -0.19 -0.04 0.93 0.71 2or7A1 LEU 47 HD23 -0.76 0.02 -0.04 -0.04 0.89 0.06 2or7A1 ILE 48 H -0.01 0.26 0.38 -0.55 8.25 8.33 2or7A1 ILE 48 HA 0.15 0.37 0.96 -0.75 4.18 4.90 2or7A1 ILE 48 HB 0.28 -0.11 0.03 -0.04 1.89 2.05 2or7A1 ILE 48 HG12 0.04 -0.11 -0.60 -0.04 1.49 0.79 2or7A1 ILE 48 HG13 0.06 -0.01 -0.22 -0.04 1.21 1.00 2or7A1 ILE 48 HG23 0.18 0.01 -0.21 -0.04 0.93 0.87 2or7A1 ILE 48 HD13 0.13 0.07 0.08 -0.04 0.88 1.11 2or7A1 TRP 49 H 0.31 0.60 0.41 -0.55 7.97 8.75 2or7A1 TRP 49 HA 0.07 0.31 1.00 -0.75 4.62 5.25 2or7A1 TRP 49 HB2 0.18 -0.07 0.08 -0.04 3.23 3.38 2or7A1 TRP 49 HB3 0.14 0.04 0.04 -0.04 3.23 3.41 2or7A1 TRP 49 HD1 -0.02 -0.05 -0.20 -0.04 7.22 6.91 2or7A1 TRP 49 HE1 -0.03 0.06 -0.02 -0.04 10.20 10.17 2or7A1 TRP 49 HE3 0.00 0.08 0.13 -0.04 7.59 7.76 2or7A1 TRP 49 HZ2 -0.01 0.00 -0.05 -0.04 7.44 7.35 2or7A1 TRP 49 HZ3 -0.06 -0.02 -0.10 -0.04 7.13 6.91 2or7A1 TRP 49 HH2 -0.01 -0.02 -0.07 -0.04 7.19 7.04 2or7A1 THR 50 H 0.30 0.53 0.42 -0.55 8.28 8.99 2or7A1 THR 50 HA 0.21 0.17 1.17 -0.75 4.39 5.18 2or7A1 THR 50 HB 0.12 -0.03 -0.02 -0.04 4.32 4.35 2or7A1 THR 50 HG23 0.12 0.04 -0.23 -0.04 1.22 1.11 2or7A1 ASN 51 H 0.16 0.32 0.24 -0.55 8.53 8.71 2or7A1 ASN 51 HA 0.16 0.24 0.84 -0.75 4.76 5.25 2or7A1 ASN 51 HB2 0.14 0.07 0.18 -0.04 2.88 3.23 2or7A1 ASN 51 HB3 0.13 0.04 0.03 -0.04 2.79 2.96 2or7A1 ASN 51 HD21 0.10 0.00 -0.03 -0.04 7.03 7.06 2or7A1 ASN 51 HD22 0.08 0.06 0.01 -0.04 7.74 7.85 2or7A1 GLY 52 H 0.10 0.01 -0.30 -0.55 8.43 7.69 2or7A1 GLY 52 HA2 -0.02 0.30 0.01 -0.51 4.01 3.79 2or7A1 GLY 52 HA3 -0.09 0.24 0.29 -0.51 4.01 3.94 2or7A1 TYR 53 H 0.25 -0.04 -0.44 -0.55 8.29 7.51 2or7A1 TYR 53 HA 0.05 0.19 0.90 -0.75 4.56 4.96 2or7A1 TYR 53 HB2 0.04 -0.00 -0.04 -0.04 3.06 3.02 2or7A1 TYR 53 HB3 0.04 -0.00 -0.00 -0.04 2.98 2.97 2or7A1 TYR 53 HD2 0.04 0.02 -0.08 -0.04 7.15 7.09 2or7A1 TYR 53 HE2 0.03 0.05 -0.01 -0.04 6.85 6.89 2or7A1 THR 54 H 0.17 -0.02 0.12 -0.55 8.28 8.01 2or7A1 THR 54 HA 0.10 0.18 0.67 -0.75 4.39 4.59 2or7A1 THR 54 HB 0.11 0.03 -0.28 -0.04 4.32 4.14 2or7A1 THR 54 HG23 0.08 0.02 -0.26 -0.04 1.22 1.02 2or7A1 VAL 55 H 0.08 0.19 0.16 -0.55 8.24 8.13 2or7A1 VAL 55 HA 0.15 0.11 0.77 -0.75 4.13 4.41 2or7A1 VAL 55 HB 0.08 -0.00 0.18 -0.04 2.12 2.34 2or7A1 VAL 55 HG13 0.12 0.02 -0.09 -0.04 0.97 0.99 2or7A1 VAL 55 HG23 0.10 -0.01 0.05 -0.04 0.95 1.05 2or7A1 THR 56 H 0.20 0.52 0.41 -0.55 8.28 8.86 2or7A1 THR 56 HA -0.02 0.19 0.88 -0.75 4.39 4.68 2or7A1 THR 56 HB -0.07 0.01 0.04 -0.04 4.32 4.26 2or7A1 THR 56 HG23 0.08 0.01 -0.13 -0.04 1.22 1.13 2or7A1 HIS 57 H 0.25 0.32 0.25 -0.55 8.41 8.69 2or7A1 HIS 57 HA 0.11 0.16 0.61 -0.75 4.63 4.76 2or7A1 HIS 57 HB2 0.36 -0.11 -0.01 -0.04 3.26 3.47 2or7A1 HIS 57 HB3 0.19 0.05 -0.07 -0.04 3.20 3.33 2or7A1 HIS 57 HD2 0.03 -0.00 0.01 -0.04 6.97 6.97 2or7A1 HIS 57 HE1 -0.07 -0.03 -0.08 -0.04 7.75 7.52 2or7A1 GLN 58 H 0.17 0.31 0.08 -0.55 8.47 8.48 2or7A1 GLN 58 HA 0.15 0.33 0.83 -0.75 4.36 4.92 2or7A1 GLN 58 HB2 0.15 0.14 0.11 -0.04 2.15 2.51 2or7A1 GLN 58 HB3 0.12 -0.02 -0.12 -0.04 2.02 1.96 2or7A1 GLN 58 HG2 0.09 -0.06 -0.08 -0.04 2.40 2.31 2or7A1 GLN 58 HG3 0.10 -0.04 -0.30 -0.04 2.39 2.11 2or7A1 GLN 58 HE21 0.04 -0.00 -0.09 -0.04 6.97 6.88 2or7A1 GLN 58 HE22 0.06 -0.10 -0.26 -0.04 7.69 7.35 2or7A1 ARG 59 H 0.07 0.58 0.28 -0.55 8.46 8.84 2or7A1 ARG 59 HA 0.10 0.05 0.45 -0.75 4.34 4.18 2or7A1 ARG 59 HB2 -0.05 0.19 0.30 -0.04 1.90 2.30 2or7A1 ARG 59 HB3 -0.02 -0.10 0.24 -0.04 1.80 1.88 2or7A1 ARG 59 HG2 0.16 -0.06 -0.17 -0.04 1.67 1.55 2or7A1 ARG 59 HG3 0.07 0.00 0.07 -0.04 1.67 1.77 2or7A1 ARG 59 HD2 -0.06 -0.05 0.00 -0.04 3.22 3.07 2or7A1 ARG 59 HD3 0.07 -0.04 -0.02 -0.04 3.22 3.19 2or7A1 ASN 60 H 0.33 0.25 0.10 -0.55 8.53 8.67 2or7A1 ASN 60 HA 0.10 0.18 0.36 -0.75 4.76 4.64 2or7A1 ASN 60 HB2 0.06 -0.07 0.18 -0.04 2.88 3.01 2or7A1 ASN 60 HB3 0.12 0.22 -0.00 -0.04 2.79 3.08 2or7A1 ASN 60 HD21 0.16 0.03 -0.07 -0.04 7.03 7.11 2or7A1 ASN 60 HD22 0.16 0.09 -0.10 -0.04 7.74 7.84 2or7A1 SER 61 H 0.04 0.18 0.11 -0.55 8.46 8.24 2or7A1 SER 61 HA 0.04 0.17 0.37 -0.75 4.49 4.31 2or7A1 SER 61 HB2 -0.01 -0.00 0.04 -0.04 3.95 3.94 2or7A1 SER 61 HB3 -0.01 0.03 0.07 -0.04 3.93 3.98 2or7A1 ARG 62 H -0.10 0.03 -0.40 -0.55 8.46 7.44 2or7A1 ARG 62 HA -0.15 0.08 0.48 -0.75 4.34 3.99 2or7A1 ARG 62 HB2 -0.49 -0.02 -0.02 -0.04 1.90 1.33 2or7A1 ARG 62 HB3 -0.39 0.06 0.05 -0.04 1.80 1.47 2or7A1 ARG 62 HG2 -0.13 -0.02 -0.08 -0.04 1.67 1.40 2or7A1 ARG 62 HG3 -0.12 -0.08 -0.04 -0.04 1.67 1.39 2or7A1 ARG 62 HD2 -0.15 0.43 -0.05 -0.04 3.22 3.40 2or7A1 ARG 62 HD3 -0.09 -0.04 -0.06 -0.04 3.22 2.99 2or7A1 TYR 63 H -0.02 0.35 -0.24 -0.55 8.29 7.83 2or7A1 TYR 63 HA -0.10 0.17 0.83 -0.75 4.56 4.71 2or7A1 TYR 63 HB2 -0.00 0.05 0.23 -0.04 3.06 3.30 2or7A1 TYR 63 HB3 -0.07 -0.02 -0.02 -0.04 2.98 2.83 2or7A1 TYR 63 HD2 -0.04 -0.04 0.02 -0.04 7.15 7.05 2or7A1 TYR 63 HE2 0.07 0.02 -0.07 -0.04 6.85 6.84 2or7A1 GLN 64 H -0.06 0.68 0.33 -0.55 8.47 8.88 2or7A1 GLN 64 HA 0.02 0.18 0.97 -0.75 4.36 4.78 2or7A1 GLN 64 HB2 -0.05 -0.00 0.03 -0.04 2.15 2.09 2or7A1 GLN 64 HB3 -0.01 -0.03 -0.12 -0.04 2.02 1.81 2or7A1 GLN 64 HG2 -0.03 0.07 -0.53 -0.04 2.40 1.86 2or7A1 GLN 64 HG3 -0.04 -0.06 -0.10 -0.04 2.39 2.16 2or7A1 GLN 64 HE21 0.02 -0.11 -0.00 -0.04 6.97 6.84 2or7A1 GLN 64 HE22 0.00 0.44 -0.02 -0.04 7.69 8.07 2or7A1 LEU 65 H 0.03 0.24 0.08 -0.55 8.37 8.17 2or7A1 LEU 65 HA 0.02 0.35 0.85 -0.75 4.35 4.82 2or7A1 LEU 65 HB2 0.08 -0.06 0.14 -0.04 1.64 1.76 2or7A1 LEU 65 HB3 0.08 0.01 0.05 -0.04 1.64 1.75 2or7A1 LEU 65 HG 0.18 0.16 -0.25 -0.04 1.64 1.68 2or7A1 LEU 65 HD13 0.10 0.02 -0.34 -0.04 0.93 0.67 2or7A1 LEU 65 HD23 0.18 -0.02 -0.14 -0.04 0.89 0.87 2or7A1 LYS 66 H -0.00 0.21 -0.04 -0.55 8.42 8.03 2or7A1 LYS 66 HA 0.01 0.19 0.71 -0.75 4.32 4.48 2or7A1 LYS 66 HB2 -0.01 -0.01 -0.06 -0.04 1.87 1.75 2or7A1 LYS 66 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 2or7A1 LYS 66 HG2 -0.01 0.03 -0.16 -0.04 1.46 1.28 2or7A1 LYS 66 HG3 -0.03 0.00 -0.19 -0.04 1.46 1.20 2or7A1 LYS 66 HD2 -0.04 0.01 -0.09 -0.04 1.69 1.53 2or7A1 LYS 66 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.51 2or7A1 LYS 66 HE2 -0.02 -0.00 -0.03 -0.04 2.99 2.90 2or7A1 LYS 66 HE3 -0.02 0.01 -0.04 -0.04 2.99 2.90 2or7A1 GLY 67 H 0.03 0.05 -0.20 -0.55 8.43 7.77 2or7A1 GLY 67 HA2 0.01 0.13 0.56 -0.51 4.01 4.21 2or7A1 GLY 67 HA3 0.03 -0.01 0.25 -0.51 4.01 3.76 2or7A1 ASN 68 H 0.01 0.11 0.09 -0.55 8.53 8.20 2or7A1 ASN 68 HA 0.02 0.15 0.61 -0.75 4.76 4.78 2or7A1 ASN 68 HB2 0.00 0.06 0.12 -0.04 2.88 3.02 2or7A1 ASN 68 HB3 -0.01 -0.04 0.20 -0.04 2.79 2.90 2or7A1 ASN 68 HD21 0.00 0.03 -0.01 -0.04 7.03 7.01 2or7A1 ASN 68 HD22 -0.00 0.03 0.02 -0.04 7.74 7.74 2or7A1 ILE 69 H 0.03 0.35 0.14 -0.55 8.25 8.22 2or7A1 ILE 69 HA 0.04 0.17 0.09 -0.75 4.18 3.72 2or7A1 ILE 69 HB 0.05 0.07 0.03 -0.04 1.89 2.00 2or7A1 ILE 69 HG12 0.08 -0.00 -0.09 -0.04 1.49 1.44 2or7A1 ILE 69 HG13 0.05 0.20 0.02 -0.04 1.21 1.44 2or7A1 ILE 69 HG23 0.05 0.03 -0.50 -0.04 0.93 0.46 2or7A1 ILE 69 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 2or7A1 SER 70 H 0.00 0.13 -0.02 -0.55 8.46 8.03 2or7A1 SER 70 HA -0.19 0.33 0.47 -0.75 4.49 4.34 2or7A1 SER 70 HB2 -0.04 0.01 0.12 -0.04 3.95 4.00 2or7A1 SER 70 HB3 0.03 0.02 0.18 -0.04 3.93 4.13 2or7A1 GLU 71 H -0.05 0.19 -0.70 -0.55 8.60 7.50 2or7A1 GLU 71 HA -0.10 0.15 0.80 -0.75 4.29 4.39 2or7A1 GLU 71 HB2 -0.04 0.04 0.07 -0.04 2.09 2.12 2or7A1 GLU 71 HB3 -0.06 -0.02 0.17 -0.04 1.99 2.04 2or7A1 GLU 71 HG2 -0.03 0.07 -0.17 -0.04 2.34 2.17 2or7A1 GLU 71 HG3 -0.01 -0.06 -0.09 -0.04 2.34 2.14 2or7A1 GLY 72 H -0.16 0.58 -0.21 -0.55 8.43 8.10 2or7A1 GLY 72 HA2 -0.72 0.03 0.30 -0.51 4.01 3.11 2or7A1 GLY 72 HA3 -0.44 0.29 0.87 -0.51 4.01 4.22 2or7A1 ASN 73 H -0.04 0.42 -0.13 -0.55 8.53 8.24 2or7A1 ASN 73 HA 0.05 0.14 0.87 -0.75 4.76 5.07 2or7A1 ASN 73 HB2 0.00 0.05 0.02 -0.04 2.88 2.91 2or7A1 ASN 73 HB3 0.02 -0.12 0.05 -0.04 2.79 2.70 2or7A1 ASN 73 HD21 0.03 0.04 -0.06 -0.04 7.03 7.00 2or7A1 ASN 73 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 2or7A1 VAL 74 H 0.16 0.57 0.22 -0.55 8.24 8.64 2or7A1 VAL 74 HA 0.16 0.13 0.74 -0.75 4.13 4.41 2or7A1 VAL 74 HB 0.18 -0.05 0.02 -0.04 2.12 2.22 2or7A1 VAL 74 HG13 0.14 -0.01 -0.29 -0.04 0.97 0.77 2or7A1 VAL 74 HG23 0.12 0.02 -0.18 -0.04 0.95 0.87 2or7A1 SER 75 H 0.16 -0.03 -0.29 -0.55 8.46 7.75 2or7A1 SER 75 HA 0.42 0.14 0.49 -0.75 4.49 4.78 2or7A1 SER 75 HB2 0.07 -0.07 -0.08 -0.04 3.95 3.82 2or7A1 SER 75 HB3 0.07 0.10 -0.26 -0.04 3.93 3.80 2or7A1 LEU 76 H -0.11 0.45 0.25 -0.55 8.37 8.40 2or7A1 LEU 76 HA -0.30 0.24 0.83 -0.75 4.35 4.37 2or7A1 LEU 76 HB2 -2.36 0.02 -0.01 -0.04 1.64 -0.75 2or7A1 LEU 76 HB3 -1.76 -0.03 0.14 -0.04 1.64 -0.05 2or7A1 LEU 76 HG -0.51 -0.02 -0.50 -0.04 1.64 0.56 2or7A1 LEU 76 HD13 -0.26 0.02 -0.10 -0.04 0.93 0.54 2or7A1 LEU 76 HD23 -0.75 -0.01 -0.12 -0.04 0.89 -0.03 2or7A1 THR 77 H -0.17 0.83 0.38 -0.55 8.28 8.77 2or7A1 THR 77 HA -0.19 0.29 1.10 -0.75 4.39 4.85 2or7A1 THR 77 HB -0.09 -0.02 0.12 -0.04 4.32 4.29 2or7A1 THR 77 HG23 -0.09 -0.01 -0.27 -0.04 1.22 0.81 2or7A1 ILE 78 H -0.20 0.62 0.27 -0.55 8.25 8.40 2or7A1 ILE 78 HA -0.22 0.25 0.92 -0.75 4.18 4.37 2or7A1 ILE 78 HB -0.18 -0.07 0.14 -0.04 1.89 1.74 2or7A1 ILE 78 HG12 -0.00 0.01 -0.11 -0.04 1.49 1.34 2or7A1 ILE 78 HG13 -0.29 -0.04 -0.18 -0.04 1.21 0.66 2or7A1 ILE 78 HG23 -0.20 0.02 -0.17 -0.04 0.93 0.53 2or7A1 ILE 78 HD13 -0.34 -0.00 -0.10 -0.04 0.88 0.40 2or7A1 GLU 79 H -0.20 0.70 0.26 -0.55 8.60 8.82 2or7A1 GLU 79 HA -0.09 -0.00 0.58 -0.75 4.29 4.02 2or7A1 GLU 79 HB2 -0.12 -0.02 0.08 -0.04 2.09 1.98 2or7A1 GLU 79 HB3 -0.08 -0.04 0.02 -0.04 1.99 1.85 2or7A1 GLU 79 HG2 -0.10 0.15 -0.02 -0.04 2.34 2.33 2or7A1 GLU 79 HG3 -0.07 0.04 -0.01 -0.04 2.34 2.25 2or7A1 ASN 80 H -0.07 0.11 -0.06 -0.55 8.53 7.96 2or7A1 ASN 80 HA -0.06 0.07 0.08 -0.75 4.76 4.09 2or7A1 ASN 80 HB2 -0.07 -0.04 -0.09 -0.04 2.88 2.64 2or7A1 ASN 80 HB3 -0.07 0.06 -0.06 -0.04 2.79 2.68 2or7A1 ASN 80 HD21 -0.04 -0.02 -0.00 -0.04 7.03 6.93 2or7A1 ASN 80 HD22 -0.05 -0.02 -0.01 -0.04 7.74 7.62 2or7A1 THR 81 H -0.04 0.40 -0.22 -0.55 8.28 7.86 2or7A1 THR 81 HA -0.05 0.10 0.20 -0.75 4.39 3.88 2or7A1 THR 81 HB -0.02 -0.03 -0.10 -0.04 4.32 4.13 2or7A1 THR 81 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.04 2or7A1 VAL 82 H -0.00 0.22 0.17 -0.55 8.24 8.07 2or7A1 VAL 82 HA 0.00 0.18 0.78 -0.75 4.13 4.34 2or7A1 VAL 82 HB 0.01 -0.10 0.11 -0.04 2.12 2.10 2or7A1 VAL 82 HG13 -0.01 0.07 -0.09 -0.04 0.97 0.91 2or7A1 VAL 82 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.85 2or7A1 VAL 83 H 0.01 0.21 0.10 -0.55 8.24 8.01 2or7A1 VAL 83 HA 0.02 0.16 0.34 -0.75 4.13 3.88 2or7A1 VAL 83 HB 0.02 0.07 0.08 -0.04 2.12 2.25 2or7A1 VAL 83 HG13 0.01 0.05 -0.08 -0.04 0.97 0.91 2or7A1 VAL 83 HG23 0.01 0.00 0.03 -0.04 0.95 0.96 2or7A1 GLY 84 H 0.02 0.02 -0.35 -0.55 8.43 7.57 2or7A1 GLY 84 HA2 0.03 0.12 0.37 -0.51 4.01 4.02 2or7A1 GLY 84 HA3 0.03 0.01 0.25 -0.51 4.01 3.79 2or7A1 ASP 85 H 0.05 0.48 -0.47 -0.55 8.40 7.91 2or7A1 ASP 85 HA 0.13 0.11 0.55 -0.75 4.63 4.67 2or7A1 ASP 85 HB2 0.04 0.08 0.01 -0.04 2.71 2.80 2or7A1 ASP 85 HB3 0.12 -0.01 -0.01 -0.04 2.70 2.76 2or7A1 GLY 86 H 0.07 0.31 -0.27 -0.55 8.43 8.00 2or7A1 GLY 86 HA2 0.12 -0.00 0.27 -0.51 4.01 3.89 2or7A1 GLY 86 HA3 0.07 -0.03 0.34 -0.51 4.01 3.89 2or7A1 GLY 87 H 0.15 0.51 0.37 -0.55 8.43 8.92 2or7A1 GLY 87 HA2 0.07 -0.05 0.34 -0.51 4.01 3.86 2or7A1 GLY 87 HA3 0.04 0.24 0.88 -0.51 4.01 4.66 2or7A1 PRO 88 HA 0.17 0.35 0.92 -0.51 4.44 5.38 2or7A1 PRO 88 HB2 0.03 -0.01 -0.34 -0.04 2.28 1.92 2or7A1 PRO 88 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 2or7A1 PRO 88 HG2 0.02 -0.06 0.17 -0.04 2.03 2.12 2or7A1 PRO 88 HG3 0.10 0.01 0.09 -0.04 2.03 2.19 2or7A1 PRO 88 HD2 -0.00 0.17 0.27 -0.04 3.68 4.09 2or7A1 PRO 88 HD3 0.05 0.11 0.18 -0.04 3.65 3.95 2or7A1 TYR 89 H 0.33 0.56 0.46 -0.55 8.29 9.09 2or7A1 TYR 89 HA 0.13 0.23 1.05 -0.75 4.56 5.22 2or7A1 TYR 89 HB2 0.30 -0.11 0.06 -0.04 3.06 3.27 2or7A1 TYR 89 HB3 0.41 -0.00 0.03 -0.04 2.98 3.37 2or7A1 TYR 89 HD2 0.07 -0.02 -0.17 -0.04 7.15 7.00 2or7A1 TYR 89 HE2 0.05 0.05 -0.12 -0.04 6.85 6.79 2or7A1 CYS 90 H 0.26 0.65 0.35 -0.55 8.50 9.21 2or7A1 CYS 90 HA 0.02 0.28 1.20 -0.75 4.58 5.32 2or7A1 CYS 90 HB2 -0.12 -0.09 -0.17 -0.04 2.97 2.54 2or7A1 CYS 90 HB3 -0.08 0.14 -0.10 -0.04 2.97 2.89 2or7A1 CYS 91 H -0.33 0.55 0.40 -0.55 8.50 8.56 2or7A1 CYS 91 HA -1.18 0.25 1.08 -0.75 4.58 3.98 2or7A1 CYS 91 HB2 -2.24 0.02 0.01 -0.04 2.97 0.72 2or7A1 CYS 91 HB3 -0.69 -0.07 0.14 -0.04 2.97 2.31 2or7A1 VAL 92 H -0.62 0.71 0.31 -0.55 8.24 8.08 2or7A1 VAL 92 HA -0.58 0.35 1.05 -0.75 4.13 4.20 2or7A1 VAL 92 HB -0.35 -0.06 0.08 -0.04 2.12 1.75 2or7A1 VAL 92 HG13 -0.44 -0.01 -0.22 -0.04 0.97 0.26 2or7A1 VAL 92 HG23 0.04 -0.01 -0.28 -0.04 0.95 0.66 2or7A1 VAL 93 H -0.57 0.69 0.28 -0.55 8.24 8.09 2or7A1 VAL 93 HA -0.49 0.14 0.97 -0.75 4.13 4.00 2or7A1 VAL 93 HB -0.39 -0.09 0.19 -0.04 2.12 1.79 2or7A1 VAL 93 HG13 -1.15 0.02 -0.18 -0.04 0.97 -0.38 2or7A1 VAL 93 HG23 -0.25 0.01 -0.20 -0.04 0.95 0.47 2or7A1 GLU 94 H -0.51 0.61 0.15 -0.55 8.60 8.30 2or7A1 GLU 94 HA -2.17 0.02 0.45 -0.75 4.29 1.83 2or7A1 GLU 94 HB2 -0.29 0.11 0.12 -0.04 2.09 1.98 2or7A1 GLU 94 HB3 -0.50 -0.04 0.05 -0.04 1.99 1.46 2or7A1 GLU 94 HG2 -0.64 -0.04 -0.16 -0.04 2.34 1.45 2or7A1 GLU 94 HG3 -0.33 0.03 -0.16 -0.04 2.34 1.84 2or7A1 ILE 95 H -0.51 0.41 -0.07 -0.55 8.25 7.54 2or7A1 ILE 95 HA -0.14 0.20 0.43 -0.75 4.18 3.92 2or7A1 ILE 95 HB -0.06 0.13 -0.12 -0.04 1.89 1.80 2or7A1 ILE 95 HG12 -0.25 0.08 -0.10 -0.04 1.49 1.19 2or7A1 ILE 95 HG13 -0.45 -0.12 -0.21 -0.04 1.21 0.39 2or7A1 ILE 95 HG23 0.01 0.05 -0.11 -0.04 0.93 0.84 2or7A1 ILE 95 HD13 -0.13 -0.01 0.00 -0.04 0.88 0.70 2or7A1 PRO 96 HA 0.23 -0.09 0.35 -0.51 4.44 4.42 2or7A1 PRO 96 HB2 0.05 0.04 0.09 -0.04 2.28 2.42 2or7A1 PRO 96 HB3 0.07 -0.02 0.06 -0.04 2.02 2.09 2or7A1 PRO 96 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 2or7A1 PRO 96 HG3 0.07 0.03 0.09 -0.04 2.03 2.17 2or7A1 PRO 96 HD2 0.02 0.19 0.18 -0.04 3.68 4.02 2or7A1 PRO 96 HD3 -0.03 0.30 0.34 -0.04 3.65 4.22 2or7A1 GLY 97 H 0.11 0.08 0.16 -0.55 8.43 8.23 2or7A1 GLY 97 HA2 0.02 -0.04 0.37 -0.51 4.01 3.84 2or7A1 GLY 97 HA3 0.04 0.11 0.48 -0.51 4.01 4.13 2or7A1 ALA 98 H 0.19 0.62 -0.43 -0.55 8.40 8.23 2or7A1 ALA 98 HA 0.09 0.05 0.54 -0.75 4.34 4.27 2or7A1 ALA 98 HB3 0.05 0.02 -0.05 -0.04 1.41 1.38 2or7A1 PHE 99 H 0.31 0.01 0.04 -0.55 8.34 8.15 2or7A1 PHE 99 HA -0.19 0.06 0.57 -0.75 4.62 4.30 2or7A1 PHE 99 HB2 -0.01 -0.05 0.06 -0.04 3.15 3.11 2or7A1 PHE 99 HB3 -0.75 0.02 -0.10 -0.04 3.06 2.18 2or7A1 PHE 99 HD2 -0.12 0.07 -0.09 -0.04 7.28 7.10 2or7A1 PHE 99 HE2 -0.01 -0.01 -0.21 -0.04 7.38 7.10 2or7A1 PHE 99 HZ 0.00 0.02 -0.09 -0.04 7.32 7.21 2or7A1 HIS 100 H -0.28 0.40 0.41 -0.55 8.41 8.39 2or7A1 HIS 100 HA -0.07 0.15 0.90 -0.75 4.63 4.87 2or7A1 HIS 100 HB2 -0.11 0.08 0.10 -0.04 3.26 3.30 2or7A1 HIS 100 HB3 -0.27 -0.08 0.20 -0.04 3.20 3.00 2or7A1 HIS 100 HD2 -0.09 -0.06 -0.17 -0.04 6.97 6.61 2or7A1 HIS 100 HE1 -0.02 0.00 0.02 -0.04 7.75 7.71 2or7A1 PHE 101 H 0.06 0.24 0.21 -0.55 8.34 8.30 2or7A1 PHE 101 HA -0.35 0.41 1.11 -0.75 4.62 5.03 2or7A1 PHE 101 HB2 -0.10 -0.02 0.07 -0.04 3.15 3.06 2or7A1 PHE 101 HB3 -0.18 -0.06 0.01 -0.04 3.06 2.80 2or7A1 PHE 101 HD2 -0.04 0.04 -0.08 -0.04 7.28 7.16 2or7A1 PHE 101 HE2 0.23 0.01 -0.11 -0.04 7.38 7.46 2or7A1 PHE 101 HZ 0.20 -0.01 -0.11 -0.04 7.32 7.37 2or7A1 VAL 102 H -0.26 0.50 0.35 -0.55 8.24 8.28 2or7A1 VAL 102 HA -0.20 0.16 0.86 -0.75 4.13 4.19 2or7A1 VAL 102 HB -0.28 -0.06 0.11 -0.04 2.12 1.85 2or7A1 VAL 102 HG13 -0.49 0.04 -0.04 -0.04 0.97 0.44 2or7A1 VAL 102 HG23 -0.31 0.01 -0.18 -0.04 0.95 0.42 2or7A1 ASP 103 H -0.22 0.21 0.21 -0.55 8.40 8.04 2or7A1 ASP 103 HA -0.07 0.27 1.13 -0.75 4.63 5.20 2or7A1 ASP 103 HB2 -0.11 0.01 0.19 -0.04 2.71 2.75 2or7A1 ASP 103 HB3 -0.06 0.05 0.02 -0.04 2.70 2.67 2or7A1 TYR 104 H 0.19 0.69 0.44 -0.55 8.29 9.06 2or7A1 TYR 104 HA 0.08 0.19 0.97 -0.75 4.56 5.05 2or7A1 TYR 104 HB2 0.24 0.01 0.06 -0.04 3.06 3.33 2or7A1 TYR 104 HB3 0.11 -0.00 -0.07 -0.04 2.98 2.97 2or7A1 TYR 104 HD2 0.25 -0.02 -0.06 -0.04 7.15 7.27 2or7A1 TYR 104 HE2 0.21 0.08 -0.08 -0.04 6.85 7.02 2or7A1 MET 105 H 0.22 0.24 0.14 -0.55 8.47 8.52 2or7A1 MET 105 HA 0.17 0.16 0.77 -0.75 4.52 4.86 2or7A1 MET 105 HB2 0.09 -0.03 -0.01 -0.04 2.15 2.15 2or7A1 MET 105 HB3 0.09 0.03 0.19 -0.04 2.03 2.30 2or7A1 MET 105 HG2 0.06 -0.01 -0.04 -0.04 2.63 2.60 2or7A1 MET 105 HG3 0.08 0.05 -0.21 -0.04 2.56 2.43 2or7A1 MET 105 HE3 0.06 -0.01 -0.02 -0.04 2.10 2.09 2or7A1 LEU 106 H 0.24 0.77 0.20 -0.55 8.37 9.02 2or7A1 LEU 106 HA 0.04 0.21 0.85 -0.75 4.35 4.70 2or7A1 LEU 106 HB2 -0.08 -0.06 -0.05 -0.04 1.64 1.41 2or7A1 LEU 106 HB3 0.21 0.15 0.11 -0.04 1.64 2.07 2or7A1 LEU 106 HG 0.02 -0.09 -0.52 -0.04 1.64 1.00 2or7A1 LEU 106 HD13 -0.10 0.04 -0.24 -0.04 0.93 0.59 2or7A1 LEU 106 HD23 -0.15 0.05 -0.23 -0.04 0.89 0.52 2or7A1 GLU 107 H 0.02 0.79 0.22 -0.55 8.60 9.08 2or7A1 GLU 107 HA 0.04 0.10 0.88 -0.75 4.29 4.55 2or7A1 GLU 107 HB2 0.03 0.01 -0.10 -0.04 2.09 1.99 2or7A1 GLU 107 HB3 0.02 0.09 0.07 -0.04 1.99 2.13 2or7A1 GLU 107 HG2 0.01 -0.05 -0.34 -0.04 2.34 1.91 2or7A1 GLU 107 HG3 0.02 0.01 -0.07 -0.04 2.34 2.26 2or7A1 VAL 108 H 0.03 0.22 0.05 -0.55 8.24 7.99 2or7A1 VAL 108 HA -0.01 0.13 0.75 -0.75 4.13 4.25 2or7A1 VAL 108 HB 0.02 -0.00 -0.03 -0.04 2.12 2.06 2or7A1 VAL 108 HG13 0.00 -0.03 -0.67 -0.04 0.97 0.23 2or7A1 VAL 108 HG23 -0.00 -0.00 -0.32 -0.04 0.95 0.58 2or7A1 LYS 109 H -0.01 0.70 0.23 -0.55 8.42 8.77 2or7A1 LYS 109 HA 0.00 0.13 0.67 -0.75 4.32 4.37 2or7A1 LYS 109 HB2 -0.02 -0.00 0.13 -0.04 1.87 1.93 2or7A1 LYS 109 HB3 -0.01 0.04 0.11 -0.04 1.79 1.89 2or7A1 LYS 109 HG2 -0.01 0.06 0.03 -0.04 1.46 1.49 2or7A1 LYS 109 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 2or7A1 LYS 109 HD2 -0.00 -0.01 0.04 -0.04 1.69 1.67 2or7A1 LYS 109 HD3 0.00 0.00 -0.11 -0.04 1.68 1.53 2or7A1 LYS 109 HE2 0.00 0.03 -0.06 -0.04 2.99 2.91 2or7A1 LYS 109 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2or7A1 PRO 110 HA 0.01 0.00 0.47 -0.51 4.44 4.42 2or7A1 PRO 110 HB2 0.00 0.02 0.09 -0.04 2.28 2.35 2or7A1 PRO 110 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 2or7A1 PRO 110 HG2 0.01 0.05 0.12 -0.04 2.03 2.16 2or7A1 PRO 110 HG3 0.01 0.03 0.12 -0.04 2.03 2.14 2or7A1 PRO 110 HD2 0.00 0.10 0.25 -0.04 3.68 3.98 2or7A1 PRO 110 HD3 0.00 0.19 0.32 -0.04 3.65 4.12 2or7A1 GLU 111 H -0.00 0.20 0.01 -0.55 8.60 8.26 2or7A1 GLU 111 HA 0.00 0.24 0.75 -0.75 4.29 4.53 2or7A1 GLU 111 HB2 0.00 -0.04 0.08 -0.04 2.09 2.09 2or7A1 GLU 111 HB3 0.00 0.05 -0.12 -0.04 1.99 1.89 2or7A1 GLU 111 HG2 -0.00 -0.06 -0.03 -0.04 2.34 2.21 2or7A1 GLU 111 HG3 -0.00 0.03 -0.26 -0.04 2.34 2.07 2or7A1 LEU 112 H -0.01 0.20 0.03 -0.55 8.37 8.05 2or7A1 LEU 112 HA -0.02 0.05 0.15 -0.75 4.35 3.78 2or7A1 LEU 112 HB2 -0.04 0.10 0.22 -0.04 1.64 1.89 2or7A1 LEU 112 HB3 -0.03 -0.01 0.11 -0.04 1.64 1.66 2or7A1 LEU 112 HG -0.01 0.25 0.13 -0.04 1.64 1.96 2or7A1 LEU 112 HD13 -0.02 -0.01 0.02 -0.04 0.93 0.89 2or7A1 LEU 112 HD23 -0.01 -0.05 -0.18 -0.04 0.89 0.61