============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 19 1.000 43.127 -5.993 -10.729 -99.200 -91.000 PHE 20 1.000 44.825 -12.372 -8.447 -99.200 -91.000 PHE 32 1.000 48.405 -16.762 9.209 -99.200 -91.000 HIS 38 0.900 36.473 -3.172 -2.420 -99.200 -91.000 PHE 42 1.000 37.750 3.850 1.047 -99.200 -91.000 TRP 47 1.040 42.760 -3.279 1.410 -99.200 -91.000 TRP6 47 1.020 42.752 -2.481 3.641 -99.200 -91.000 HIS 54 0.900 56.805 -3.866 0.534 -99.200 -91.000 TYR 61 0.840 51.544 -12.930 8.538 -99.200 -91.000 HIS 73 0.900 41.593 -1.976 -12.188 -99.200 -91.000 PHE 91 1.000 31.779 -13.353 -4.376 -99.200 -91.000 TYR 115 0.840 30.250 -9.415 -1.541 -99.200 -91.000 PHE 119 1.000 34.709 -17.653 3.653 -99.200 -91.000 PHE 130 1.000 35.201 -11.183 10.460 -99.200 -91.000 TYR 146 0.840 27.600 -11.918 14.960 -99.200 -91.000 TYR 157 0.840 34.889 0.451 17.593 -99.200 -91.000 PHE 168 1.000 32.264 -3.720 21.375 -99.200 -91.000 HIS 170 0.900 24.075 -6.047 16.356 -99.200 -91.000 HIS 177 0.900 35.036 -10.145 21.729 -99.200 -91.000 HIS 187 0.900 32.708 3.156 7.942 -99.200 -91.000 TYR 190 0.840 40.613 1.115 5.995 -99.200 -91.000 TRP 197 1.040 45.539 -0.977 8.844 -99.200 -91.000 TRP6 197 1.020 43.767 -2.470 9.293 -99.200 -91.000 HIS 198 0.900 49.828 -0.545 7.426 -99.200 -91.000 PHE 204 1.000 43.848 -11.025 15.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imjA1 ALA 2 HA 0.01 -0.02 0.16 -0.75 4.34 3.73 1imjA1 ALA 2 HB3 0.00 -0.03 0.07 -0.04 1.41 1.41 1imjA1 ALA 3 H -0.01 0.15 0.04 -0.55 8.40 8.03 1imjA1 ALA 3 HA 0.02 0.22 0.87 -0.75 4.34 4.69 1imjA1 ALA 3 HB3 -0.00 -0.00 0.11 -0.04 1.41 1.47 1imjA1 SER 4 H 0.03 0.14 -0.26 -0.55 8.46 7.82 1imjA1 SER 4 HA -0.02 0.23 0.47 -0.75 4.49 4.43 1imjA1 SER 4 HB2 -0.12 0.00 -0.07 -0.04 3.95 3.73 1imjA1 SER 4 HB3 0.05 -0.03 0.04 -0.04 3.93 3.95 1imjA1 VAL 5 H 0.01 0.46 0.21 -0.55 8.24 8.37 1imjA1 VAL 5 HA 0.03 0.13 0.78 -0.75 4.13 4.32 1imjA1 VAL 5 HB 0.02 -0.04 0.14 -0.04 2.12 2.19 1imjA1 VAL 5 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.77 1imjA1 VAL 5 HG23 0.01 0.04 -0.00 -0.04 0.95 0.96 1imjA1 GLU 6 H 0.04 0.24 0.20 -0.55 8.60 8.54 1imjA1 GLU 6 HA 0.06 0.26 1.14 -0.75 4.29 5.00 1imjA1 GLU 6 HB2 0.07 0.00 0.04 -0.04 2.09 2.16 1imjA1 GLU 6 HB3 0.09 -0.03 -0.07 -0.04 1.99 1.94 1imjA1 GLU 6 HG2 0.07 0.05 0.05 -0.04 2.34 2.47 1imjA1 GLU 6 HG3 0.05 -0.04 0.06 -0.04 2.34 2.37 1imjA1 GLN 7 H 0.06 0.57 0.34 -0.55 8.47 8.90 1imjA1 GLN 7 HA 0.00 0.17 0.94 -0.75 4.36 4.72 1imjA1 GLN 7 HB2 0.01 -0.09 0.06 -0.04 2.15 2.09 1imjA1 GLN 7 HB3 0.03 0.09 -0.08 -0.04 2.02 2.01 1imjA1 GLN 7 HG2 0.08 0.04 -0.03 -0.04 2.40 2.45 1imjA1 GLN 7 HG3 0.14 -0.07 -0.04 -0.04 2.39 2.38 1imjA1 GLN 7 HE21 0.05 0.05 -0.06 -0.04 6.97 6.96 1imjA1 GLN 7 HE22 0.04 -0.01 -0.11 -0.04 7.69 7.57 1imjA1 ARG 8 H -0.08 0.24 0.08 -0.55 8.46 8.14 1imjA1 ARG 8 HA -0.43 0.28 1.13 -0.75 4.34 4.56 1imjA1 ARG 8 HB2 -0.16 0.03 0.26 -0.04 1.90 2.00 1imjA1 ARG 8 HB3 -0.02 -0.01 0.01 -0.04 1.80 1.74 1imjA1 ARG 8 HG2 -0.03 0.01 0.07 -0.04 1.67 1.69 1imjA1 ARG 8 HG3 0.05 0.03 0.18 -0.04 1.67 1.89 1imjA1 ARG 8 HD2 0.06 0.03 0.02 -0.04 3.22 3.29 1imjA1 ARG 8 HD3 0.20 -0.04 0.03 -0.04 3.22 3.36 1imjA1 GLU 9 H -0.32 0.19 -0.12 -0.55 8.60 7.81 1imjA1 GLU 9 HA -0.17 0.08 0.41 -0.75 4.29 3.85 1imjA1 GLU 9 HB2 0.06 0.02 0.01 -0.04 2.09 2.13 1imjA1 GLU 9 HB3 -0.00 0.09 0.15 -0.04 1.99 2.18 1imjA1 GLU 9 HG2 -0.00 0.03 0.06 -0.04 2.34 2.38 1imjA1 GLU 9 HG3 -0.03 -0.11 0.05 -0.04 2.34 2.21 1imjA1 GLY 10 H -1.17 -0.28 -1.72 -0.55 8.43 4.72 1imjA1 GLY 10 HA2 -1.67 -0.18 0.48 -0.51 4.01 2.12 1imjA1 GLY 10 HA3 -1.96 0.03 0.43 -0.51 4.01 2.00 1imjA1 THR 11 H -0.17 0.08 -0.28 -0.55 8.28 7.36 1imjA1 THR 11 HA 0.11 0.31 0.72 -0.75 4.39 4.78 1imjA1 THR 11 HB 0.01 0.12 0.08 -0.04 4.32 4.49 1imjA1 THR 11 HG23 0.06 -0.05 -0.16 -0.04 1.22 1.03 1imjA1 ILE 12 H 0.14 0.40 0.30 -0.55 8.25 8.54 1imjA1 ILE 12 HA 0.07 0.17 0.72 -0.75 4.18 4.38 1imjA1 ILE 12 HB -0.03 0.06 -0.06 -0.04 1.89 1.82 1imjA1 ILE 12 HG12 0.15 0.01 -0.13 -0.04 1.49 1.49 1imjA1 ILE 12 HG13 0.03 -0.06 -0.16 -0.04 1.21 0.97 1imjA1 ILE 12 HG23 -0.03 -0.00 -0.27 -0.04 0.93 0.58 1imjA1 ILE 12 HD13 -0.12 0.01 -0.17 -0.04 0.88 0.55 1imjA1 GLN 13 H 0.01 0.19 0.12 -0.55 8.47 8.24 1imjA1 GLN 13 HA 0.03 0.28 0.74 -0.75 4.36 4.66 1imjA1 GLN 13 HB2 0.01 0.02 0.13 -0.04 2.15 2.27 1imjA1 GLN 13 HB3 0.01 -0.08 -0.08 -0.04 2.02 1.83 1imjA1 GLN 13 HG2 0.03 -0.01 -0.14 -0.04 2.40 2.24 1imjA1 GLN 13 HG3 0.02 0.01 -0.06 -0.04 2.39 2.32 1imjA1 GLN 13 HE21 0.04 -0.03 -0.26 -0.04 6.97 6.68 1imjA1 GLN 13 HE22 0.04 -0.00 -0.24 -0.04 7.69 7.45 1imjA1 VAL 14 H 0.02 0.89 0.28 -0.55 8.24 8.87 1imjA1 VAL 14 HA -0.07 0.15 0.84 -0.75 4.13 4.29 1imjA1 VAL 14 HB -0.05 0.04 0.03 -0.04 2.12 2.10 1imjA1 VAL 14 HG13 -0.42 -0.01 -0.16 -0.04 0.97 0.34 1imjA1 VAL 14 HG23 -0.14 0.01 -0.34 -0.04 0.95 0.44 1imjA1 GLN 15 H -0.03 0.19 0.07 -0.55 8.47 8.15 1imjA1 GLN 15 HA 0.02 0.03 0.33 -0.75 4.36 3.98 1imjA1 GLN 15 HB2 0.11 0.10 -0.16 -0.04 2.15 2.16 1imjA1 GLN 15 HB3 0.08 0.03 0.18 -0.04 2.02 2.27 1imjA1 GLN 15 HG2 0.03 0.02 0.05 -0.04 2.40 2.45 1imjA1 GLN 15 HG3 -0.03 -0.05 -0.00 -0.04 2.39 2.27 1imjA1 GLN 15 HE21 0.14 -0.09 -0.19 -0.04 6.97 6.79 1imjA1 GLN 15 HE22 0.04 0.06 -0.11 -0.04 7.69 7.63 1imjA1 GLY 16 H 0.02 0.03 -0.30 -0.55 8.43 7.64 1imjA1 GLY 16 HA2 0.03 -0.03 0.22 -0.51 4.01 3.72 1imjA1 GLY 16 HA3 0.03 0.10 0.38 -0.51 4.01 4.01 1imjA1 GLN 17 H 0.05 0.40 -0.27 -0.55 8.47 8.10 1imjA1 GLN 17 HA 0.06 0.15 0.90 -0.75 4.36 4.72 1imjA1 GLN 17 HB2 0.11 0.09 0.01 -0.04 2.15 2.31 1imjA1 GLN 17 HB3 0.09 -0.04 0.07 -0.04 2.02 2.10 1imjA1 GLN 17 HG2 0.06 0.07 -0.05 -0.04 2.40 2.44 1imjA1 GLN 17 HG3 0.07 0.12 -0.32 -0.04 2.39 2.22 1imjA1 GLN 17 HE21 0.09 0.40 0.15 -0.04 6.97 7.57 1imjA1 GLN 17 HE22 0.14 0.04 0.01 -0.04 7.69 7.84 1imjA1 ALA 18 H 0.07 0.15 0.14 -0.55 8.40 8.21 1imjA1 ALA 18 HA 0.07 0.30 0.88 -0.75 4.34 4.84 1imjA1 ALA 18 HB3 0.07 0.00 0.04 -0.04 1.41 1.49 1imjA1 LEU 19 H 0.11 0.50 0.37 -0.55 8.37 8.80 1imjA1 LEU 19 HA 0.17 0.14 0.97 -0.75 4.35 4.87 1imjA1 LEU 19 HB2 0.11 -0.03 0.01 -0.04 1.64 1.69 1imjA1 LEU 19 HB3 0.16 0.07 0.02 -0.04 1.64 1.84 1imjA1 LEU 19 HG 0.11 0.02 -0.28 -0.04 1.64 1.45 1imjA1 LEU 19 HD13 0.12 -0.01 -0.09 -0.04 0.93 0.91 1imjA1 LEU 19 HD23 0.18 0.07 -0.05 -0.04 0.89 1.05 1imjA1 PHE 20 H 0.31 0.09 0.10 -0.55 8.34 8.28 1imjA1 PHE 20 HA 0.04 0.74 0.60 -0.75 4.62 5.24 1imjA1 PHE 20 HB2 0.10 0.21 0.02 -0.04 3.15 3.43 1imjA1 PHE 20 HB3 0.13 -0.24 0.03 -0.04 3.06 2.94 1imjA1 PHE 20 HD2 0.02 0.03 -0.05 -0.04 7.28 7.24 1imjA1 PHE 20 HE2 -0.08 -0.02 -0.04 -0.04 7.38 7.20 1imjA1 PHE 20 HZ -0.13 -0.01 0.04 -0.04 7.32 7.17 1imjA1 PHE 21 H -1.17 0.08 0.24 -0.55 8.34 6.94 1imjA1 PHE 21 HA -0.06 0.16 0.92 -0.75 4.62 4.89 1imjA1 PHE 21 HB2 -0.06 0.11 -0.07 -0.04 3.15 3.09 1imjA1 PHE 21 HB3 -0.08 0.02 -0.38 -0.04 3.06 2.58 1imjA1 PHE 21 HD2 -0.10 0.10 -0.48 -0.04 7.28 6.76 1imjA1 PHE 21 HE2 -0.07 0.14 -0.28 -0.04 7.38 7.12 1imjA1 PHE 21 HZ -0.07 0.06 -0.16 -0.04 7.32 7.10 1imjA1 ARG 22 H 0.16 0.84 0.44 -0.55 8.46 9.34 1imjA1 ARG 22 HA -0.13 0.12 1.01 -0.75 4.34 4.57 1imjA1 ARG 22 HB2 0.18 -0.05 0.11 -0.04 1.90 2.10 1imjA1 ARG 22 HB3 0.13 0.05 0.02 -0.04 1.80 1.95 1imjA1 ARG 22 HG2 0.19 0.08 -0.02 -0.04 1.67 1.87 1imjA1 ARG 22 HG3 0.33 -0.09 -0.24 -0.04 1.67 1.63 1imjA1 ARG 22 HD2 0.25 0.00 -0.33 -0.04 3.22 3.10 1imjA1 ARG 22 HD3 0.20 0.06 -0.12 -0.04 3.22 3.33 1imjA1 GLU 23 H 0.08 0.60 0.40 -0.55 8.60 9.14 1imjA1 GLU 23 HA 0.12 0.32 1.10 -0.75 4.29 5.08 1imjA1 GLU 23 HB2 0.23 0.00 -0.13 -0.04 2.09 2.16 1imjA1 GLU 23 HB3 0.25 -0.04 0.05 -0.04 1.99 2.20 1imjA1 GLU 23 HG2 0.08 -0.07 -0.38 -0.04 2.34 1.93 1imjA1 GLU 23 HG3 0.06 0.12 -0.07 -0.04 2.34 2.42 1imjA1 ALA 24 H 0.07 0.75 0.41 -0.55 8.40 9.09 1imjA1 ALA 24 HA 0.06 0.27 1.04 -0.75 4.34 4.95 1imjA1 ALA 24 HB3 0.07 -0.01 -0.11 -0.04 1.41 1.32 1imjA1 LEU 25 H 0.03 0.78 0.37 -0.55 8.37 9.00 1imjA1 LEU 25 HA 0.00 0.34 0.86 -0.75 4.35 4.79 1imjA1 LEU 25 HB2 -0.00 -0.07 -0.05 -0.04 1.64 1.47 1imjA1 LEU 25 HB3 0.01 0.04 0.05 -0.04 1.64 1.71 1imjA1 LEU 25 HG 0.03 -0.06 -0.29 -0.04 1.64 1.28 1imjA1 LEU 25 HD13 0.02 0.06 0.01 -0.04 0.93 0.98 1imjA1 LEU 25 HD23 0.01 0.01 -0.11 -0.04 0.89 0.76 1imjA1 PRO 26 HA -0.07 0.11 0.35 -0.51 4.44 4.33 1imjA1 PRO 26 HB2 -0.05 -0.22 0.10 -0.04 2.28 2.07 1imjA1 PRO 26 HB3 -0.08 0.02 0.15 -0.04 2.02 2.07 1imjA1 PRO 26 HG2 -0.10 0.26 0.04 -0.04 2.03 2.19 1imjA1 PRO 26 HG3 -0.11 0.10 0.11 -0.04 2.03 2.09 1imjA1 PRO 26 HD2 -0.03 0.04 -0.06 -0.04 3.68 3.58 1imjA1 PRO 26 HD3 -0.04 0.49 0.05 -0.04 3.65 4.11 1imjA1 GLY 27 H -0.02 0.05 -0.33 -0.55 8.43 7.58 1imjA1 GLY 27 HA2 -0.00 -0.05 0.42 -0.51 4.01 3.87 1imjA1 GLY 27 HA3 -0.01 0.66 1.09 -0.51 4.01 5.24 1imjA1 SER 28 H -0.03 0.20 -0.35 -0.55 8.46 7.74 1imjA1 SER 28 HA -0.02 0.10 0.47 -0.75 4.49 4.30 1imjA1 SER 28 HB2 -0.03 0.03 0.07 -0.04 3.95 3.98 1imjA1 SER 28 HB3 -0.03 0.06 0.09 -0.04 3.93 4.00 1imjA1 GLY 29 H -0.02 -0.05 -0.23 -0.55 8.43 7.58 1imjA1 GLY 29 HA2 -0.01 -0.02 0.15 -0.51 4.01 3.61 1imjA1 GLY 29 HA3 -0.01 0.24 0.72 -0.51 4.01 4.45 1imjA1 GLN 30 H -0.03 -0.03 -0.10 -0.55 8.47 7.76 1imjA1 GLN 30 HA -0.03 0.24 0.86 -0.75 4.36 4.67 1imjA1 GLN 30 HB2 -0.05 -0.06 0.00 -0.04 2.15 2.01 1imjA1 GLN 30 HB3 -0.04 0.07 -0.05 -0.04 2.02 1.96 1imjA1 GLN 30 HG2 -0.02 -0.04 -0.35 -0.04 2.40 1.94 1imjA1 GLN 30 HG3 -0.03 -0.01 -0.10 -0.04 2.39 2.22 1imjA1 GLN 30 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.87 1imjA1 GLN 30 HE22 -0.02 -0.02 -0.09 -0.04 7.69 7.52 1imjA1 ALA 31 H -0.04 0.33 0.14 -0.55 8.40 8.28 1imjA1 ALA 31 HA -0.13 0.23 0.75 -0.75 4.34 4.42 1imjA1 ALA 31 HB3 -0.04 -0.02 -0.14 -0.04 1.41 1.17 1imjA1 ARG 32 H -0.29 0.55 0.32 -0.55 8.46 8.49 1imjA1 ARG 32 HA -0.11 -0.02 0.43 -0.75 4.34 3.88 1imjA1 ARG 32 HB2 -0.64 -0.01 0.15 -0.04 1.90 1.36 1imjA1 ARG 32 HB3 -0.38 0.03 0.03 -0.04 1.80 1.43 1imjA1 ARG 32 HG2 -0.19 -0.07 0.09 -0.04 1.67 1.46 1imjA1 ARG 32 HG3 -0.38 0.04 0.16 -0.04 1.67 1.45 1imjA1 ARG 32 HD2 -0.24 -0.04 0.05 -0.04 3.22 2.94 1imjA1 ARG 32 HD3 -0.49 0.04 0.01 -0.04 3.22 2.74 1imjA1 PHE 33 H -0.19 0.21 0.06 -0.55 8.34 7.87 1imjA1 PHE 33 HA 0.04 0.15 0.38 -0.75 4.62 4.42 1imjA1 PHE 33 HB2 0.03 0.03 0.22 -0.04 3.15 3.39 1imjA1 PHE 33 HB3 0.03 0.16 0.17 -0.04 3.06 3.38 1imjA1 PHE 33 HD2 0.03 0.06 -0.32 -0.04 7.28 7.01 1imjA1 PHE 33 HE2 -0.16 0.02 -0.09 -0.04 7.38 7.12 1imjA1 PHE 33 HZ -0.10 0.12 -0.01 -0.04 7.32 7.28 1imjA1 SER 34 H 0.24 0.29 0.16 -0.55 8.46 8.61 1imjA1 SER 34 HA 0.15 0.19 1.02 -0.75 4.49 5.10 1imjA1 SER 34 HB2 0.07 0.09 -0.02 -0.04 3.95 4.05 1imjA1 SER 34 HB3 0.05 -0.08 -0.00 -0.04 3.93 3.86 1imjA1 VAL 35 H 0.07 0.63 0.37 -0.55 8.24 8.76 1imjA1 VAL 35 HA 0.04 0.18 1.02 -0.75 4.13 4.61 1imjA1 VAL 35 HB -0.02 -0.10 0.12 -0.04 2.12 2.08 1imjA1 VAL 35 HG13 -0.08 -0.02 -0.20 -0.04 0.97 0.64 1imjA1 VAL 35 HG23 -0.02 0.02 -0.21 -0.04 0.95 0.70 1imjA1 LEU 36 H 0.02 0.67 0.22 -0.55 8.37 8.74 1imjA1 LEU 36 HA -0.01 0.29 1.02 -0.75 4.35 4.90 1imjA1 LEU 36 HB2 0.01 0.02 -0.05 -0.04 1.64 1.58 1imjA1 LEU 36 HB3 0.05 0.00 0.07 -0.04 1.64 1.72 1imjA1 LEU 36 HG 0.02 -0.08 -0.30 -0.04 1.64 1.25 1imjA1 LEU 36 HD13 -0.01 0.05 -0.05 -0.04 0.93 0.88 1imjA1 LEU 36 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 1imjA1 LEU 37 H -0.05 0.70 0.42 -0.55 8.37 8.90 1imjA1 LEU 37 HA -0.14 0.18 1.17 -0.75 4.35 4.80 1imjA1 LEU 37 HB2 -0.34 -0.11 0.13 -0.04 1.64 1.28 1imjA1 LEU 37 HB3 -1.00 0.04 0.04 -0.04 1.64 0.68 1imjA1 LEU 37 HG -0.43 0.06 -0.17 -0.04 1.64 1.06 1imjA1 LEU 37 HD13 -0.16 0.00 -0.26 -0.04 0.93 0.48 1imjA1 LEU 37 HD23 -1.16 -0.03 -0.11 -0.04 0.89 -0.45 1imjA1 LEU 38 H 0.07 0.67 0.34 -0.55 8.37 8.90 1imjA1 LEU 38 HA 0.15 0.12 0.79 -0.75 4.35 4.65 1imjA1 LEU 38 HB2 0.12 0.03 0.15 -0.04 1.64 1.90 1imjA1 LEU 38 HB3 0.02 -0.12 0.19 -0.04 1.64 1.69 1imjA1 LEU 38 HG 0.09 0.12 -0.14 -0.04 1.64 1.67 1imjA1 LEU 38 HD13 0.13 -0.01 -0.07 -0.04 0.93 0.94 1imjA1 LEU 38 HD23 0.03 0.02 -0.19 -0.04 0.89 0.70 1imjA1 HIS 39 H -0.17 0.17 0.18 -0.55 8.41 8.04 1imjA1 HIS 39 HA 0.26 0.18 0.78 -0.75 4.63 5.10 1imjA1 HIS 39 HB2 0.14 -0.15 -0.05 -0.04 3.26 3.16 1imjA1 HIS 39 HB3 0.27 0.08 -0.36 -0.04 3.20 3.15 1imjA1 HIS 39 HD2 0.19 0.36 0.07 -0.04 6.97 7.56 1imjA1 HIS 39 HE1 0.07 0.08 -0.05 -0.04 7.75 7.80 1imjA1 GLY 40 H 0.38 0.08 0.09 -0.55 8.43 8.43 1imjA1 GLY 40 HA2 0.24 0.04 0.65 -0.51 4.01 4.43 1imjA1 GLY 40 HA3 0.44 0.00 0.32 -0.51 4.01 4.26 1imjA1 ILE 41 H 0.17 0.07 0.22 -0.55 8.25 8.16 1imjA1 ILE 41 HA 0.15 0.20 0.42 -0.75 4.18 4.19 1imjA1 ILE 41 HB 0.08 -0.04 0.18 -0.04 1.89 2.06 1imjA1 ILE 41 HG12 0.00 0.04 0.03 -0.04 1.49 1.52 1imjA1 ILE 41 HG13 0.06 0.07 0.11 -0.04 1.21 1.41 1imjA1 ILE 41 HG23 0.01 -0.00 -0.01 -0.04 0.93 0.88 1imjA1 ILE 41 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 1imjA1 ARG 42 H -0.17 -0.06 -0.19 -0.55 8.46 7.49 1imjA1 ARG 42 HA -0.29 0.24 0.70 -0.75 4.34 4.24 1imjA1 ARG 42 HB2 -1.09 -0.09 0.04 -0.04 1.90 0.71 1imjA1 ARG 42 HB3 -0.80 0.05 0.13 -0.04 1.80 1.14 1imjA1 ARG 42 HG2 -0.22 0.09 0.03 -0.04 1.67 1.53 1imjA1 ARG 42 HG3 -0.17 -0.08 -0.02 -0.04 1.67 1.36 1imjA1 ARG 42 HD2 -0.22 0.03 0.03 -0.04 3.22 3.02 1imjA1 ARG 42 HD3 -0.10 0.04 0.02 -0.04 3.22 3.13 1imjA1 PHE 43 H -0.02 0.31 -0.47 -0.55 8.34 7.60 1imjA1 PHE 43 HA -0.12 0.25 0.89 -0.75 4.62 4.88 1imjA1 PHE 43 HB2 -0.10 -0.06 0.06 -0.04 3.15 3.01 1imjA1 PHE 43 HB3 -0.21 -0.07 0.18 -0.04 3.06 2.92 1imjA1 PHE 43 HD2 -0.04 -0.05 -0.04 -0.04 7.28 7.11 1imjA1 PHE 43 HE2 -0.04 0.01 -0.04 -0.04 7.38 7.28 1imjA1 PHE 43 HZ -0.07 0.02 -0.02 -0.04 7.32 7.20 1imjA1 SER 44 H -0.06 0.19 0.21 -0.55 8.46 8.25 1imjA1 SER 44 HA -1.17 0.21 0.41 -0.75 4.49 3.18 1imjA1 SER 44 HB2 -0.17 -0.10 0.19 -0.04 3.95 3.83 1imjA1 SER 44 HB3 -0.29 0.27 -0.08 -0.04 3.93 3.79 1imjA1 SER 45 H 0.09 0.24 0.03 -0.55 8.46 8.27 1imjA1 SER 45 HA 0.46 0.15 0.33 -0.75 4.49 4.68 1imjA1 SER 45 HB2 0.30 0.05 -0.07 -0.04 3.95 4.20 1imjA1 SER 45 HB3 0.32 0.15 -0.38 -0.04 3.93 3.98 1imjA1 GLU 46 H 0.08 0.07 -0.28 -0.55 8.60 7.92 1imjA1 GLU 46 HA 0.14 0.11 0.33 -0.75 4.29 4.12 1imjA1 GLU 46 HB2 0.07 0.03 0.04 -0.04 2.09 2.19 1imjA1 GLU 46 HB3 0.00 -0.02 -0.03 -0.04 1.99 1.90 1imjA1 GLU 46 HG2 0.03 0.03 -0.20 -0.04 2.34 2.15 1imjA1 GLU 46 HG3 0.07 0.00 0.05 -0.04 2.34 2.42 1imjA1 THR 47 H -0.04 0.20 -0.39 -0.55 8.28 7.50 1imjA1 THR 47 HA -0.04 0.12 0.43 -0.75 4.39 4.14 1imjA1 THR 47 HB -0.50 0.12 0.09 -0.04 4.32 3.99 1imjA1 THR 47 HG23 -0.31 0.01 -0.04 -0.04 1.22 0.84 1imjA1 TRP 48 H -0.01 0.29 -0.17 -0.55 7.97 7.53 1imjA1 TRP 48 HA 0.09 0.07 0.42 -0.75 4.62 4.44 1imjA1 TRP 48 HB2 0.10 0.16 0.12 -0.04 3.23 3.56 1imjA1 TRP 48 HB3 0.12 -0.08 -0.02 -0.04 3.23 3.21 1imjA1 TRP 48 HD1 0.10 -0.05 -0.07 -0.04 7.22 7.17 1imjA1 TRP 48 HE1 0.05 0.44 -0.13 -0.04 10.20 10.52 1imjA1 TRP 48 HE3 0.14 -0.07 -0.02 -0.04 7.59 7.59 1imjA1 TRP 48 HZ2 -0.39 0.06 -0.01 -0.04 7.44 7.06 1imjA1 TRP 48 HZ3 -0.35 0.02 -0.09 -0.04 7.13 6.67 1imjA1 TRP 48 HH2 -1.38 -0.03 -0.08 -0.04 7.19 5.65 1imjA1 GLN 49 H 0.25 0.40 -0.19 -0.55 8.47 8.38 1imjA1 GLN 49 HA 0.20 -0.04 0.38 -0.75 4.36 4.15 1imjA1 GLN 49 HB2 0.18 -0.01 0.04 -0.04 2.15 2.32 1imjA1 GLN 49 HB3 0.14 0.09 0.15 -0.04 2.02 2.36 1imjA1 GLN 49 HG2 0.10 0.06 -0.29 -0.04 2.40 2.22 1imjA1 GLN 49 HG3 0.12 -0.02 -0.05 -0.04 2.39 2.40 1imjA1 GLN 49 HE21 0.08 0.00 -0.04 -0.04 6.97 6.97 1imjA1 GLN 49 HE22 0.07 0.03 -0.07 -0.04 7.69 7.68 1imjA1 ASN 50 H 0.10 0.54 -0.07 -0.55 8.53 8.56 1imjA1 ASN 50 HA 0.07 0.08 0.41 -0.75 4.76 4.57 1imjA1 ASN 50 HB2 0.04 0.03 0.10 -0.04 2.88 3.01 1imjA1 ASN 50 HB3 0.04 -0.00 0.05 -0.04 2.79 2.84 1imjA1 ASN 50 HD21 0.04 -0.08 -0.02 -0.04 7.03 6.92 1imjA1 ASN 50 HD22 0.03 -0.05 -0.08 -0.04 7.74 7.60 1imjA1 LEU 51 H 0.15 0.23 -0.48 -0.55 8.37 7.73 1imjA1 LEU 51 HA 0.14 0.11 0.58 -0.75 4.35 4.43 1imjA1 LEU 51 HB2 0.08 0.08 0.10 -0.04 1.64 1.85 1imjA1 LEU 51 HB3 0.35 -0.09 0.10 -0.04 1.64 1.96 1imjA1 LEU 51 HG 0.45 -0.02 0.01 -0.04 1.64 2.04 1imjA1 LEU 51 HD13 0.08 0.02 0.08 -0.04 0.93 1.07 1imjA1 LEU 51 HD23 0.17 -0.00 -0.11 -0.04 0.89 0.91 1imjA1 GLY 52 H 0.20 0.33 -0.39 -0.55 8.43 8.03 1imjA1 GLY 52 HA2 0.13 0.05 0.29 -0.51 4.01 3.98 1imjA1 GLY 52 HA3 0.12 0.18 0.60 -0.51 4.01 4.40 1imjA1 THR 53 H 0.42 0.24 -0.14 -0.55 8.28 8.25 1imjA1 THR 53 HA 0.14 0.10 0.30 -0.75 4.39 4.18 1imjA1 THR 53 HB 0.50 -0.06 0.05 -0.04 4.32 4.77 1imjA1 THR 53 HG23 0.19 0.01 -0.15 -0.04 1.22 1.23 1imjA1 LEU 54 H 0.24 0.17 -0.20 -0.55 8.37 8.04 1imjA1 LEU 54 HA 0.08 0.09 0.29 -0.75 4.35 4.05 1imjA1 LEU 54 HB2 0.16 -0.02 -0.05 -0.04 1.64 1.69 1imjA1 LEU 54 HB3 0.12 0.08 -0.11 -0.04 1.64 1.68 1imjA1 LEU 54 HG 0.25 -0.09 -0.22 -0.04 1.64 1.55 1imjA1 LEU 54 HD13 0.19 0.00 -0.16 -0.04 0.93 0.93 1imjA1 LEU 54 HD23 0.08 0.03 -0.21 -0.04 0.89 0.75 1imjA1 HIS 55 H 0.20 0.07 -0.33 -0.55 8.41 7.81 1imjA1 HIS 55 HA 0.03 0.04 0.31 -0.75 4.63 4.26 1imjA1 HIS 55 HB2 0.04 -0.03 0.03 -0.04 3.26 3.27 1imjA1 HIS 55 HB3 0.03 0.11 0.06 -0.04 3.20 3.36 1imjA1 HIS 55 HD2 -0.00 0.02 -0.17 -0.04 6.97 6.77 1imjA1 HIS 55 HE1 0.01 0.05 -0.03 -0.04 7.75 7.73 1imjA1 ARG 56 H 0.06 0.61 -0.11 -0.55 8.46 8.47 1imjA1 ARG 56 HA -0.07 0.01 0.37 -0.75 4.34 3.90 1imjA1 ARG 56 HB2 -0.15 0.04 0.14 -0.04 1.90 1.90 1imjA1 ARG 56 HB3 -0.12 -0.02 -0.08 -0.04 1.80 1.54 1imjA1 ARG 56 HG2 -0.09 0.08 0.02 -0.04 1.67 1.64 1imjA1 ARG 56 HG3 -0.51 -0.06 -0.07 -0.04 1.67 0.99 1imjA1 ARG 56 HD2 -0.03 0.01 0.01 -0.04 3.22 3.16 1imjA1 ARG 56 HD3 -0.01 -0.02 -0.03 -0.04 3.22 3.12 1imjA1 LEU 57 H 0.01 0.61 -0.14 -0.55 8.37 8.30 1imjA1 LEU 57 HA 0.10 0.03 0.33 -0.75 4.35 4.06 1imjA1 LEU 57 HB2 0.03 0.07 0.05 -0.04 1.64 1.75 1imjA1 LEU 57 HB3 0.08 -0.01 -0.13 -0.04 1.64 1.54 1imjA1 LEU 57 HG -0.00 0.06 -0.02 -0.04 1.64 1.64 1imjA1 LEU 57 HD13 -0.08 -0.03 -0.16 -0.04 0.93 0.62 1imjA1 LEU 57 HD23 -0.10 -0.00 -0.12 -0.04 0.89 0.63 1imjA1 ALA 58 H -0.02 0.48 -0.23 -0.55 8.40 8.08 1imjA1 ALA 58 HA -0.02 0.41 0.49 -0.75 4.34 4.46 1imjA1 ALA 58 HB3 -0.06 -0.02 -0.15 -0.04 1.41 1.14 1imjA1 GLN 59 H -0.22 0.57 -0.07 -0.55 8.47 8.20 1imjA1 GLN 59 HA -0.13 0.03 0.38 -0.75 4.36 3.88 1imjA1 GLN 59 HB2 -0.12 -0.05 0.14 -0.04 2.15 2.08 1imjA1 GLN 59 HB3 -0.27 -0.06 0.10 -0.04 2.02 1.75 1imjA1 GLN 59 HG2 -0.24 0.14 0.11 -0.04 2.40 2.36 1imjA1 GLN 59 HG3 -0.10 0.09 -0.09 -0.04 2.39 2.24 1imjA1 GLN 59 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.86 1imjA1 GLN 59 HE22 -0.03 0.03 -0.03 -0.04 7.69 7.61 1imjA1 ALA 60 H -0.08 0.29 -0.71 -0.55 8.40 7.35 1imjA1 ALA 60 HA -0.13 0.07 0.65 -0.75 4.34 4.17 1imjA1 ALA 60 HB3 0.02 0.01 0.08 -0.04 1.41 1.48 1imjA1 GLY 61 H -0.20 0.52 -0.24 -0.55 8.43 7.97 1imjA1 GLY 61 HA2 -0.24 -0.01 0.37 -0.51 4.01 3.62 1imjA1 GLY 61 HA3 -0.45 0.11 0.79 -0.51 4.01 3.95 1imjA1 TYR 62 H -0.16 0.47 0.16 -0.55 8.29 8.22 1imjA1 TYR 62 HA -0.17 0.13 1.12 -0.75 4.56 4.88 1imjA1 TYR 62 HB2 -0.07 -0.07 -0.18 -0.04 3.06 2.70 1imjA1 TYR 62 HB3 -0.06 0.08 -0.04 -0.04 2.98 2.91 1imjA1 TYR 62 HD2 -0.47 0.01 -0.05 -0.04 7.15 6.59 1imjA1 TYR 62 HE2 -0.54 0.01 -0.09 -0.04 6.85 6.19 1imjA1 ARG 63 H 0.10 0.52 0.26 -0.55 8.46 8.79 1imjA1 ARG 63 HA 0.03 0.11 0.85 -0.75 4.34 4.58 1imjA1 ARG 63 HB2 0.02 0.00 0.01 -0.04 1.90 1.89 1imjA1 ARG 63 HB3 0.06 -0.01 0.12 -0.04 1.80 1.93 1imjA1 ARG 63 HG2 0.02 -0.04 -0.28 -0.04 1.67 1.33 1imjA1 ARG 63 HG3 0.02 -0.04 -0.07 -0.04 1.67 1.54 1imjA1 ARG 63 HD2 0.01 0.04 -0.07 -0.04 3.22 3.15 1imjA1 ARG 63 HD3 0.01 0.01 -0.07 -0.04 3.22 3.12 1imjA1 ALA 64 H 0.04 0.89 0.41 -0.55 8.40 9.19 1imjA1 ALA 64 HA 0.02 0.23 1.07 -0.75 4.34 4.91 1imjA1 ALA 64 HB3 0.03 -0.03 0.04 -0.04 1.41 1.41 1imjA1 VAL 65 H 0.01 0.77 0.37 -0.55 8.24 8.84 1imjA1 VAL 65 HA 0.08 0.26 1.20 -0.75 4.13 4.91 1imjA1 VAL 65 HB -0.02 0.02 0.08 -0.04 2.12 2.15 1imjA1 VAL 65 HG13 -0.05 -0.02 -0.24 -0.04 0.97 0.62 1imjA1 VAL 65 HG23 -0.03 0.00 -0.25 -0.04 0.95 0.62 1imjA1 ALA 66 H 0.14 0.64 0.36 -0.55 8.40 8.99 1imjA1 ALA 66 HA 0.11 0.30 1.07 -0.75 4.34 5.06 1imjA1 ALA 66 HB3 0.26 -0.04 0.10 -0.04 1.41 1.69 1imjA1 ILE 67 H 0.19 0.42 0.26 -0.55 8.25 8.58 1imjA1 ILE 67 HA 0.24 0.21 1.16 -0.75 4.18 5.04 1imjA1 ILE 67 HB 0.16 0.10 0.00 -0.04 1.89 2.11 1imjA1 ILE 67 HG12 0.10 0.06 -0.02 -0.04 1.49 1.59 1imjA1 ILE 67 HG13 0.14 -0.11 -0.35 -0.04 1.21 0.84 1imjA1 ILE 67 HG23 0.07 0.00 -0.23 -0.04 0.93 0.73 1imjA1 ILE 67 HD13 0.03 0.01 -0.17 -0.04 0.88 0.71 1imjA1 ASP 68 H 0.28 0.68 0.25 -0.55 8.40 9.07 1imjA1 ASP 68 HA 0.38 -0.02 0.83 -0.75 4.63 5.07 1imjA1 ASP 68 HB2 0.31 0.02 0.18 -0.04 2.71 3.18 1imjA1 ASP 68 HB3 0.18 0.29 0.01 -0.04 2.70 3.14 1imjA1 LEU 69 H 0.63 0.05 0.04 -0.55 8.37 8.54 1imjA1 LEU 69 HA -0.01 0.12 0.40 -0.75 4.35 4.11 1imjA1 LEU 69 HB2 -0.09 -0.06 0.03 -0.04 1.64 1.48 1imjA1 LEU 69 HB3 -0.18 0.14 -0.04 -0.04 1.64 1.52 1imjA1 LEU 69 HG -0.40 -0.01 -0.01 -0.04 1.64 1.18 1imjA1 LEU 69 HD13 -0.64 0.02 -0.05 -0.04 0.93 0.21 1imjA1 LEU 69 HD23 -0.54 -0.02 0.02 -0.04 0.89 0.31 1imjA1 PRO 70 HA 0.09 0.07 0.32 -0.51 4.44 4.41 1imjA1 PRO 70 HB2 0.04 -0.08 -0.07 -0.04 2.28 2.13 1imjA1 PRO 70 HB3 0.06 0.12 -0.54 -0.04 2.02 1.62 1imjA1 PRO 70 HG2 -0.21 0.03 0.02 -0.04 2.03 1.83 1imjA1 PRO 70 HG3 0.17 0.08 -0.01 -0.04 2.03 2.23 1imjA1 PRO 70 HD2 -0.36 0.04 0.13 -0.04 3.68 3.45 1imjA1 PRO 70 HD3 0.03 0.12 0.16 -0.04 3.65 3.92 1imjA1 GLY 71 H 0.07 0.46 0.15 -0.55 8.43 8.57 1imjA1 GLY 71 HA2 0.04 0.25 0.43 -0.51 4.01 4.22 1imjA1 GLY 71 HA3 0.04 -0.01 0.50 -0.51 4.01 4.03 1imjA1 LEU 72 H 0.09 0.52 -0.35 -0.55 8.37 8.08 1imjA1 LEU 72 HA 0.01 0.19 0.89 -0.75 4.35 4.68 1imjA1 LEU 72 HB2 0.22 -0.00 -0.07 -0.04 1.64 1.75 1imjA1 LEU 72 HB3 0.08 -0.03 0.08 -0.04 1.64 1.73 1imjA1 LEU 72 HG 0.09 0.10 -0.42 -0.04 1.64 1.37 1imjA1 LEU 72 HD13 0.21 -0.03 -0.06 -0.04 0.93 1.01 1imjA1 LEU 72 HD23 0.03 0.05 0.06 -0.04 0.89 0.99 1imjA1 GLY 73 H -0.08 0.20 0.13 -0.55 8.43 8.13 1imjA1 GLY 73 HA2 -0.23 0.07 0.33 -0.51 4.01 3.67 1imjA1 GLY 73 HA3 -0.12 -0.08 0.45 -0.51 4.01 3.75 1imjA1 HIS 74 H -0.13 0.08 0.18 -0.55 8.41 8.00 1imjA1 HIS 74 HA -0.13 0.17 0.66 -0.75 4.63 4.58 1imjA1 HIS 74 HB2 -0.78 -0.04 0.14 -0.04 3.26 2.55 1imjA1 HIS 74 HB3 -0.35 0.10 0.24 -0.04 3.20 3.14 1imjA1 HIS 74 HD2 -0.20 0.05 0.01 -0.04 6.97 6.78 1imjA1 HIS 74 HE1 -0.25 -0.01 -0.01 -0.04 7.75 7.43 1imjA1 SER 75 H 0.06 0.52 -0.57 -0.55 8.46 7.92 1imjA1 SER 75 HA 0.13 0.23 0.85 -0.75 4.49 4.95 1imjA1 SER 75 HB2 0.14 0.28 -0.12 -0.04 3.95 4.21 1imjA1 SER 75 HB3 0.14 -0.06 0.10 -0.04 3.93 4.06 1imjA1 LYS 76 H 0.03 0.20 -0.39 -0.55 8.42 7.71 1imjA1 LYS 76 HA 0.03 0.01 0.05 -0.75 4.32 3.65 1imjA1 LYS 76 HB2 0.01 -0.05 -0.02 -0.04 1.87 1.77 1imjA1 LYS 76 HB3 0.00 0.02 -0.06 -0.04 1.79 1.71 1imjA1 LYS 76 HG2 -0.03 0.01 -0.11 -0.04 1.46 1.29 1imjA1 LYS 76 HG3 -0.05 0.58 -0.00 -0.04 1.46 1.95 1imjA1 LYS 76 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 1imjA1 LYS 76 HD3 -0.03 -0.02 -0.01 -0.04 1.68 1.58 1imjA1 LYS 76 HE2 -0.15 0.02 -0.02 -0.04 2.99 2.80 1imjA1 LYS 76 HE3 -0.08 -0.04 -0.01 -0.04 2.99 2.82 1imjA1 GLU 77 H 0.05 0.06 -0.32 -0.55 8.60 7.85 1imjA1 GLU 77 HA 0.03 0.19 0.65 -0.75 4.29 4.41 1imjA1 GLU 77 HB2 0.03 0.01 0.12 -0.04 2.09 2.21 1imjA1 GLU 77 HB3 0.03 -0.03 0.03 -0.04 1.99 1.97 1imjA1 GLU 77 HG2 0.05 -0.03 -0.02 -0.04 2.34 2.30 1imjA1 GLU 77 HG3 0.05 0.03 -0.12 -0.04 2.34 2.26 1imjA1 ALA 78 H 0.07 0.34 -0.23 -0.55 8.40 8.03 1imjA1 ALA 78 HA 0.07 0.05 0.57 -0.75 4.34 4.27 1imjA1 ALA 78 HB3 0.10 0.02 0.10 -0.04 1.41 1.59 1imjA1 ALA 79 H 0.06 0.14 0.15 -0.55 8.40 8.21 1imjA1 ALA 79 HA 0.04 0.13 0.75 -0.75 4.34 4.51 1imjA1 ALA 79 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1imjA1 ALA 80 H 0.02 0.12 0.06 -0.55 8.40 8.05 1imjA1 ALA 80 HA 0.01 0.06 0.41 -0.75 4.34 4.07 1imjA1 ALA 80 HB3 0.01 0.03 0.05 -0.04 1.41 1.46 1imjA1 PRO 81 HA -0.00 0.11 0.48 -0.51 4.44 4.52 1imjA1 PRO 81 HB2 -0.10 -0.01 0.06 -0.04 2.28 2.18 1imjA1 PRO 81 HB3 0.02 0.00 0.14 -0.04 2.02 2.14 1imjA1 PRO 81 HG2 -0.37 -0.03 0.09 -0.04 2.03 1.68 1imjA1 PRO 81 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 1imjA1 PRO 81 HD2 -0.13 0.06 0.21 -0.04 3.68 3.77 1imjA1 PRO 81 HD3 -0.10 0.13 0.26 -0.04 3.65 3.90 1imjA1 ALA 82 H -0.11 0.16 -0.21 -0.55 8.40 7.69 1imjA1 ALA 82 HA -0.06 0.15 0.55 -0.75 4.34 4.23 1imjA1 ALA 82 HB3 -0.13 0.00 -0.20 -0.04 1.41 1.04 1imjA1 PRO 83 HA -0.03 0.07 0.52 -0.51 4.44 4.49 1imjA1 PRO 83 HB2 -0.03 0.09 -0.13 -0.04 2.28 2.16 1imjA1 PRO 83 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1imjA1 PRO 83 HG2 -0.03 0.04 0.00 -0.04 2.03 2.00 1imjA1 PRO 83 HG3 -0.02 0.06 -0.02 -0.04 2.03 2.01 1imjA1 PRO 83 HD2 -0.05 0.08 0.09 -0.04 3.68 3.76 1imjA1 PRO 83 HD3 -0.04 0.18 0.15 -0.04 3.65 3.90 1imjA1 ILE 84 H -0.02 0.11 0.15 -0.55 8.25 7.94 1imjA1 ILE 84 HA -0.03 0.04 0.44 -0.75 4.18 3.87 1imjA1 ILE 84 HB -0.01 0.01 0.15 -0.04 1.89 2.00 1imjA1 ILE 84 HG12 -0.00 0.01 0.15 -0.04 1.49 1.61 1imjA1 ILE 84 HG13 0.00 -0.00 0.08 -0.04 1.21 1.25 1imjA1 ILE 84 HG23 -0.00 -0.01 -0.02 -0.04 0.93 0.86 1imjA1 ILE 84 HD13 0.01 0.01 0.03 -0.04 0.88 0.90 1imjA1 GLY 85 H -0.04 0.13 0.19 -0.55 8.43 8.17 1imjA1 GLY 85 HA2 -0.02 -0.07 0.32 -0.51 4.01 3.73 1imjA1 GLY 85 HA3 -0.02 0.21 0.80 -0.51 4.01 4.48 1imjA1 GLU 86 H -0.06 0.55 0.10 -0.55 8.60 8.65 1imjA1 GLU 86 HA -0.05 0.14 0.84 -0.75 4.29 4.47 1imjA1 GLU 86 HB2 -0.05 -0.00 0.13 -0.04 2.09 2.13 1imjA1 GLU 86 HB3 -0.04 0.01 -0.11 -0.04 1.99 1.82 1imjA1 GLU 86 HG2 -0.05 0.04 -0.10 -0.04 2.34 2.18 1imjA1 GLU 86 HG3 -0.07 0.07 -0.14 -0.04 2.34 2.17 1imjA1 LEU 87 H -0.06 0.11 0.14 -0.55 8.37 8.01 1imjA1 LEU 87 HA -0.11 0.05 0.63 -0.75 4.35 4.17 1imjA1 LEU 87 HB2 -0.05 -0.04 0.09 -0.04 1.64 1.59 1imjA1 LEU 87 HB3 -0.06 0.16 0.07 -0.04 1.64 1.77 1imjA1 LEU 87 HG -0.05 -0.10 0.05 -0.04 1.64 1.50 1imjA1 LEU 87 HD13 -0.05 0.01 -0.05 -0.04 0.93 0.80 1imjA1 LEU 87 HD23 -0.04 0.00 -0.05 -0.04 0.89 0.76 1imjA1 ALA 88 H -0.21 0.61 0.29 -0.55 8.40 8.54 1imjA1 ALA 88 HA -0.18 0.11 0.53 -0.75 4.34 4.04 1imjA1 ALA 88 HB3 -0.51 -0.01 0.04 -0.04 1.41 0.88 1imjA1 PRO 89 HA 0.02 0.10 0.47 -0.51 4.44 4.52 1imjA1 PRO 89 HB2 0.12 -0.14 0.05 -0.04 2.28 2.27 1imjA1 PRO 89 HB3 0.05 0.06 0.10 -0.04 2.02 2.20 1imjA1 PRO 89 HG2 0.06 0.06 0.08 -0.04 2.03 2.20 1imjA1 PRO 89 HG3 0.01 0.12 0.07 -0.04 2.03 2.20 1imjA1 PRO 89 HD2 0.01 0.03 0.18 -0.04 3.68 3.87 1imjA1 PRO 89 HD3 -0.07 0.19 0.13 -0.04 3.65 3.87 1imjA1 GLY 90 H 0.06 0.22 0.15 -0.55 8.43 8.31 1imjA1 GLY 90 HA2 0.17 0.11 0.19 -0.51 4.01 3.97 1imjA1 GLY 90 HA3 0.12 0.26 0.06 -0.51 4.01 3.94 1imjA1 SER 91 H 0.10 0.04 -0.41 -0.55 8.46 7.64 1imjA1 SER 91 HA 0.10 0.15 0.46 -0.75 4.49 4.45 1imjA1 SER 91 HB2 0.04 0.02 0.06 -0.04 3.95 4.04 1imjA1 SER 91 HB3 0.06 0.06 0.04 -0.04 3.93 4.05 1imjA1 PHE 92 H 0.22 0.50 -0.44 -0.55 8.34 8.06 1imjA1 PHE 92 HA 0.00 0.07 0.43 -0.75 4.62 4.36 1imjA1 PHE 92 HB2 0.08 0.02 0.10 -0.04 3.15 3.31 1imjA1 PHE 92 HB3 0.11 0.11 0.10 -0.04 3.06 3.35 1imjA1 PHE 92 HD2 0.06 0.01 -0.10 -0.04 7.28 7.20 1imjA1 PHE 92 HE2 -0.11 0.02 -0.08 -0.04 7.38 7.17 1imjA1 PHE 92 HZ -0.06 0.02 -0.05 -0.04 7.32 7.18 1imjA1 LEU 93 H 0.02 0.30 -0.11 -0.55 8.37 8.03 1imjA1 LEU 93 HA -0.39 0.03 0.40 -0.75 4.35 3.63 1imjA1 LEU 93 HB2 -0.91 0.14 0.03 -0.04 1.64 0.85 1imjA1 LEU 93 HB3 -1.01 0.04 -0.06 -0.04 1.64 0.57 1imjA1 LEU 93 HG 0.19 0.00 -0.10 -0.04 1.64 1.70 1imjA1 LEU 93 HD13 0.09 0.02 -0.18 -0.04 0.93 0.82 1imjA1 LEU 93 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 1imjA1 ALA 94 H -0.26 0.18 -0.49 -0.55 8.40 7.28 1imjA1 ALA 94 HA -0.06 0.10 0.38 -0.75 4.34 4.00 1imjA1 ALA 94 HB3 0.11 0.06 0.05 -0.04 1.41 1.59 1imjA1 ALA 95 H -0.18 0.44 -0.24 -0.55 8.40 7.88 1imjA1 ALA 95 HA -0.10 0.03 0.40 -0.75 4.34 3.91 1imjA1 ALA 95 HB3 -0.18 0.04 0.13 -0.04 1.41 1.36 1imjA1 VAL 96 H -0.39 0.38 -0.24 -0.55 8.24 7.43 1imjA1 VAL 96 HA -0.24 0.01 0.32 -0.75 4.13 3.46 1imjA1 VAL 96 HB -0.31 0.17 0.13 -0.04 2.12 2.07 1imjA1 VAL 96 HG13 -0.15 -0.01 -0.24 -0.04 0.97 0.52 1imjA1 VAL 96 HG23 -0.52 0.05 -0.05 -0.04 0.95 0.38 1imjA1 VAL 97 H -0.21 0.66 -0.14 -0.55 8.24 8.01 1imjA1 VAL 97 HA -0.09 -0.01 0.31 -0.75 4.13 3.58 1imjA1 VAL 97 HB -0.03 0.12 0.08 -0.04 2.12 2.26 1imjA1 VAL 97 HG13 0.02 -0.01 -0.15 -0.04 0.97 0.79 1imjA1 VAL 97 HG23 -0.04 0.07 -0.01 -0.04 0.95 0.93 1imjA1 ASP 98 H -0.09 0.49 -0.32 -0.55 8.40 7.92 1imjA1 ASP 98 HA -0.04 0.01 0.46 -0.75 4.63 4.31 1imjA1 ASP 98 HB2 -0.04 0.17 0.12 -0.04 2.71 2.91 1imjA1 ASP 98 HB3 -0.06 0.03 0.05 -0.04 2.70 2.69 1imjA1 ALA 99 H -0.10 0.54 -0.09 -0.55 8.40 8.21 1imjA1 ALA 99 HA -0.06 0.03 0.50 -0.75 4.34 4.05 1imjA1 ALA 99 HB3 -0.09 -0.00 0.10 -0.04 1.41 1.37 1imjA1 LEU 100 H -0.13 0.39 -0.22 -0.55 8.37 7.86 1imjA1 LEU 100 HA -0.19 0.09 0.53 -0.75 4.35 4.03 1imjA1 LEU 100 HB2 -0.17 0.05 -0.04 -0.04 1.64 1.44 1imjA1 LEU 100 HB3 -0.23 -0.02 -0.06 -0.04 1.64 1.30 1imjA1 LEU 100 HG -0.31 -0.02 -0.14 -0.04 1.64 1.13 1imjA1 LEU 100 HD13 -0.27 -0.01 -0.18 -0.04 0.93 0.43 1imjA1 LEU 100 HD23 -0.97 -0.01 -0.15 -0.04 0.89 -0.29 1imjA1 GLU 101 H -0.07 0.16 -0.55 -0.55 8.60 7.59 1imjA1 GLU 101 HA -0.03 -0.01 0.32 -0.75 4.29 3.81 1imjA1 GLU 101 HB2 -0.04 0.12 -0.15 -0.04 2.09 1.98 1imjA1 GLU 101 HB3 -0.02 -0.06 0.16 -0.04 1.99 2.02 1imjA1 GLU 101 HG2 -0.03 0.01 0.04 -0.04 2.34 2.33 1imjA1 GLU 101 HG3 -0.04 0.10 -0.19 -0.04 2.34 2.17 1imjA1 LEU 102 H -0.04 0.33 -0.03 -0.55 8.37 8.07 1imjA1 LEU 102 HA -0.01 0.12 0.50 -0.75 4.35 4.21 1imjA1 LEU 102 HB2 -0.01 0.07 -0.00 -0.04 1.64 1.66 1imjA1 LEU 102 HB3 0.01 -0.06 -0.07 -0.04 1.64 1.48 1imjA1 LEU 102 HG -0.09 -0.04 -0.17 -0.04 1.64 1.31 1imjA1 LEU 102 HD13 -0.05 -0.03 -0.15 -0.04 0.93 0.66 1imjA1 LEU 102 HD23 -0.06 0.01 -0.17 -0.04 0.89 0.62 1imjA1 GLY 103 H 0.00 -0.03 -0.12 -0.55 8.43 7.73 1imjA1 GLY 103 HA2 0.01 -0.02 0.24 -0.51 4.01 3.73 1imjA1 GLY 103 HA3 0.02 0.18 0.55 -0.51 4.01 4.25 1imjA1 PRO 104 HA 0.03 0.04 0.41 -0.51 4.44 4.41 1imjA1 PRO 104 HB2 -0.04 0.00 0.18 -0.04 2.28 2.38 1imjA1 PRO 104 HB3 -0.04 0.14 0.14 -0.04 2.02 2.22 1imjA1 PRO 104 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 1imjA1 PRO 104 HG3 -0.01 0.01 0.09 -0.04 2.03 2.09 1imjA1 PRO 104 HD2 0.01 0.13 0.21 -0.04 3.68 3.99 1imjA1 PRO 104 HD3 0.01 0.03 0.19 -0.04 3.65 3.83 1imjA1 PRO 105 HA -0.03 0.30 0.96 -0.51 4.44 5.17 1imjA1 PRO 105 HB2 0.05 -0.08 -0.18 -0.04 2.28 2.03 1imjA1 PRO 105 HB3 0.04 0.05 -0.20 -0.04 2.02 1.87 1imjA1 PRO 105 HG2 0.15 -0.05 -0.13 -0.04 2.03 1.97 1imjA1 PRO 105 HG3 0.09 -0.06 -0.06 -0.04 2.03 1.95 1imjA1 PRO 105 HD2 0.14 0.01 0.17 -0.04 3.68 3.95 1imjA1 PRO 105 HD3 0.08 0.36 0.20 -0.04 3.65 4.25 1imjA1 VAL 106 H -0.03 0.53 0.33 -0.55 8.24 8.52 1imjA1 VAL 106 HA 0.00 0.26 0.74 -0.75 4.13 4.37 1imjA1 VAL 106 HB -0.02 -0.05 0.16 -0.04 2.12 2.18 1imjA1 VAL 106 HG13 0.08 -0.04 -0.38 -0.04 0.97 0.59 1imjA1 VAL 106 HG23 -0.30 0.02 -0.11 -0.04 0.95 0.52 1imjA1 VAL 107 H 0.18 0.53 0.28 -0.55 8.24 8.68 1imjA1 VAL 107 HA 0.10 0.28 1.03 -0.75 4.13 4.79 1imjA1 VAL 107 HB 0.41 -0.00 0.15 -0.04 2.12 2.63 1imjA1 VAL 107 HG13 0.26 -0.04 -0.25 -0.04 0.97 0.89 1imjA1 VAL 107 HG23 0.27 0.05 -0.13 -0.04 0.95 1.10 1imjA1 ILE 108 H 0.01 0.72 0.33 -0.55 8.25 8.75 1imjA1 ILE 108 HA -0.03 0.19 0.80 -0.75 4.18 4.39 1imjA1 ILE 108 HB -0.20 -0.07 0.22 -0.04 1.89 1.80 1imjA1 ILE 108 HG12 -0.05 0.05 -0.12 -0.04 1.49 1.33 1imjA1 ILE 108 HG13 -0.07 0.06 -0.22 -0.04 1.21 0.94 1imjA1 ILE 108 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 1imjA1 ILE 108 HD13 -0.18 -0.01 -0.13 -0.04 0.88 0.52 1imjA1 SER 109 H -0.06 0.66 0.08 -0.55 8.46 8.59 1imjA1 SER 109 HA 0.12 0.17 0.97 -0.75 4.49 4.99 1imjA1 SER 109 HB2 0.28 0.06 -0.32 -0.04 3.95 3.92 1imjA1 SER 109 HB3 0.17 0.03 -0.04 -0.04 3.93 4.05 1imjA1 PRO 110 HA 0.07 0.19 0.82 -0.51 4.44 5.01 1imjA1 PRO 110 HB2 0.10 -0.04 -0.02 -0.04 2.28 2.29 1imjA1 PRO 110 HB3 0.05 0.07 0.01 -0.04 2.02 2.10 1imjA1 PRO 110 HG2 0.17 -0.20 -0.18 -0.04 2.03 1.79 1imjA1 PRO 110 HG3 0.16 0.07 -0.04 -0.04 2.03 2.18 1imjA1 PRO 110 HD2 0.20 0.07 -0.19 -0.04 3.68 3.72 1imjA1 PRO 110 HD3 0.16 0.20 -0.26 -0.04 3.65 3.71 1imjA1 SER 111 H 0.06 0.65 -0.03 -0.55 8.46 8.60 1imjA1 SER 111 HA 0.20 0.35 0.47 -0.75 4.49 4.77 1imjA1 SER 111 HB2 0.10 0.10 0.05 -0.04 3.95 4.16 1imjA1 SER 111 HB3 0.21 -0.11 -0.02 -0.04 3.93 3.97 1imjA1 LEU 112 H 0.18 -0.01 0.27 -0.55 8.37 8.27 1imjA1 LEU 112 HA 0.11 0.02 0.45 -0.75 4.35 4.18 1imjA1 LEU 112 HB2 0.12 -0.15 0.25 -0.04 1.64 1.83 1imjA1 LEU 112 HB3 0.13 0.13 0.20 -0.04 1.64 2.05 1imjA1 LEU 112 HG 0.12 0.02 -0.18 -0.04 1.64 1.57 1imjA1 LEU 112 HD13 0.06 -0.00 0.08 -0.04 0.93 1.03 1imjA1 LEU 112 HD23 0.10 0.03 -0.07 -0.04 0.89 0.91 1imjA1 SER 113 H 0.12 0.47 -0.14 -0.55 8.46 8.36 1imjA1 SER 113 HA 0.25 0.04 0.33 -0.75 4.49 4.36 1imjA1 SER 113 HB2 0.12 -0.05 0.11 -0.04 3.95 4.09 1imjA1 SER 113 HB3 0.03 0.07 0.16 -0.04 3.93 4.15 1imjA1 GLY 114 H 0.14 0.51 -0.63 -0.55 8.43 7.90 1imjA1 GLY 114 HA2 0.20 0.00 0.33 -0.51 4.01 4.03 1imjA1 GLY 114 HA3 0.14 0.14 0.29 -0.51 4.01 4.07 1imjA1 MET 115 H 0.07 0.43 -0.18 -0.55 8.47 8.24 1imjA1 MET 115 HA -0.04 0.06 0.30 -0.75 4.52 4.09 1imjA1 MET 115 HB2 -0.20 0.12 0.12 -0.04 2.15 2.15 1imjA1 MET 115 HB3 -0.07 -0.09 0.04 -0.04 2.03 1.88 1imjA1 MET 115 HG2 0.01 0.24 0.07 -0.04 2.63 2.91 1imjA1 MET 115 HG3 -0.67 -0.02 -0.23 -0.04 2.56 1.59 1imjA1 MET 115 HE3 -0.32 0.07 -0.18 -0.04 2.10 1.63 1imjA1 TYR 116 H 0.21 0.35 -0.46 -0.55 8.29 7.84 1imjA1 TYR 116 HA 0.02 0.16 0.83 -0.75 4.56 4.82 1imjA1 TYR 116 HB2 0.05 0.05 0.11 -0.04 3.06 3.23 1imjA1 TYR 116 HB3 0.10 -0.04 -0.05 -0.04 2.98 2.95 1imjA1 TYR 116 HD2 -0.14 -0.03 -0.03 -0.04 7.15 6.91 1imjA1 TYR 116 HE2 -0.57 0.01 -0.03 -0.04 6.85 6.22 1imjA1 SER 117 H 0.25 0.52 0.12 -0.55 8.46 8.80 1imjA1 SER 117 HA 0.28 0.06 0.41 -0.75 4.49 4.48 1imjA1 SER 117 HB2 0.41 0.04 -0.07 -0.04 3.95 4.29 1imjA1 SER 117 HB3 0.29 -0.04 -0.02 -0.04 3.93 4.12 1imjA1 LEU 118 H 0.13 0.48 -0.02 -0.55 8.37 8.41 1imjA1 LEU 118 HA -0.09 0.06 0.37 -0.75 4.35 3.94 1imjA1 LEU 118 HB2 0.03 0.11 0.01 -0.04 1.64 1.75 1imjA1 LEU 118 HB3 -0.03 -0.01 -0.09 -0.04 1.64 1.46 1imjA1 LEU 118 HG 0.20 -0.06 0.05 -0.04 1.64 1.78 1imjA1 LEU 118 HD13 0.13 -0.00 -0.23 -0.04 0.93 0.78 1imjA1 LEU 118 HD23 0.21 -0.00 -0.07 -0.04 0.89 0.99 1imjA1 PRO 119 HA -0.03 0.07 0.37 -0.51 4.44 4.34 1imjA1 PRO 119 HB2 0.07 0.03 -0.16 -0.04 2.28 2.17 1imjA1 PRO 119 HB3 0.01 -0.05 0.05 -0.04 2.02 1.98 1imjA1 PRO 119 HG2 -0.03 0.21 0.07 -0.04 2.03 2.24 1imjA1 PRO 119 HG3 -0.03 -0.05 -0.02 -0.04 2.03 1.89 1imjA1 PRO 119 HD2 0.07 0.17 -0.61 -0.04 3.68 3.27 1imjA1 PRO 119 HD3 0.02 0.09 -0.10 -0.04 3.65 3.63 1imjA1 PHE 120 H 0.20 0.29 -0.44 -0.55 8.34 7.84 1imjA1 PHE 120 HA -0.01 0.04 0.57 -0.75 4.62 4.47 1imjA1 PHE 120 HB2 0.07 -0.06 0.15 -0.04 3.15 3.27 1imjA1 PHE 120 HB3 0.02 0.12 0.18 -0.04 3.06 3.34 1imjA1 PHE 120 HD2 0.01 0.07 0.01 -0.04 7.28 7.34 1imjA1 PHE 120 HE2 -0.00 -0.00 -0.10 -0.04 7.38 7.23 1imjA1 PHE 120 HZ -0.02 0.03 -0.14 -0.04 7.32 7.15 1imjA1 LEU 121 H -0.08 0.57 0.02 -0.55 8.37 8.35 1imjA1 LEU 121 HA -0.40 0.02 0.39 -0.75 4.35 3.61 1imjA1 LEU 121 HB2 -0.48 0.04 0.13 -0.04 1.64 1.29 1imjA1 LEU 121 HB3 -0.30 0.08 0.07 -0.04 1.64 1.44 1imjA1 LEU 121 HG -1.17 -0.08 -0.03 -0.04 1.64 0.32 1imjA1 LEU 121 HD13 -0.25 -0.00 -0.08 -0.04 0.93 0.56 1imjA1 LEU 121 HD23 -0.23 0.02 0.04 -0.04 0.89 0.67 1imjA1 THR 122 H -0.13 0.25 -0.51 -0.55 8.28 7.33 1imjA1 THR 122 HA -0.13 0.22 0.76 -0.75 4.39 4.49 1imjA1 THR 122 HB -0.12 -0.10 0.11 -0.04 4.32 4.17 1imjA1 THR 122 HG23 -0.22 0.00 -0.15 -0.04 1.22 0.82 1imjA1 ALA 123 H -0.13 0.42 -0.35 -0.55 8.40 7.80 1imjA1 ALA 123 HA -0.03 -0.00 0.53 -0.75 4.34 4.08 1imjA1 ALA 123 HB3 0.01 -0.00 0.10 -0.04 1.41 1.47 1imjA1 PRO 124 HA -0.04 0.04 0.45 -0.51 4.44 4.38 1imjA1 PRO 124 HB2 -0.01 -0.01 0.10 -0.04 2.28 2.32 1imjA1 PRO 124 HB3 -0.02 0.01 0.09 -0.04 2.02 2.06 1imjA1 PRO 124 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1imjA1 PRO 124 HG3 -0.02 0.08 0.11 -0.04 2.03 2.16 1imjA1 PRO 124 HD2 -0.00 0.03 0.20 -0.04 3.68 3.87 1imjA1 PRO 124 HD3 -0.02 0.16 0.28 -0.04 3.65 4.03 1imjA1 GLY 125 H -0.04 0.17 0.15 -0.55 8.43 8.16 1imjA1 GLY 125 HA2 -0.04 -0.01 0.34 -0.51 4.01 3.80 1imjA1 GLY 125 HA3 -0.03 0.04 0.42 -0.51 4.01 3.94 1imjA1 SER 126 H -0.08 0.43 -0.77 -0.55 8.46 7.48 1imjA1 SER 126 HA -0.12 0.05 0.56 -0.75 4.49 4.22 1imjA1 SER 126 HB2 -0.14 -0.12 -0.07 -0.04 3.95 3.57 1imjA1 SER 126 HB3 -0.19 0.25 0.06 -0.04 3.93 4.00 1imjA1 GLN 127 H -0.09 0.33 0.03 -0.55 8.47 8.18 1imjA1 GLN 127 HA -0.12 0.16 0.90 -0.75 4.36 4.55 1imjA1 GLN 127 HB2 -0.06 -0.02 0.14 -0.04 2.15 2.18 1imjA1 GLN 127 HB3 -0.06 0.03 0.02 -0.04 2.02 1.98 1imjA1 GLN 127 HG2 -0.06 0.07 -0.11 -0.04 2.40 2.25 1imjA1 GLN 127 HG3 -0.06 -0.07 -0.28 -0.04 2.39 1.93 1imjA1 GLN 127 HE21 -0.02 -0.03 0.01 -0.04 6.97 6.89 1imjA1 GLN 127 HE22 -0.03 0.05 0.02 -0.04 7.69 7.69 1imjA1 LEU 128 H -0.15 0.18 0.12 -0.55 8.37 7.98 1imjA1 LEU 128 HA -0.09 0.13 0.62 -0.75 4.35 4.26 1imjA1 LEU 128 HB2 -0.08 -0.05 0.00 -0.04 1.64 1.47 1imjA1 LEU 128 HB3 -0.04 0.22 0.15 -0.04 1.64 1.93 1imjA1 LEU 128 HG -0.35 0.10 -0.06 -0.04 1.64 1.28 1imjA1 LEU 128 HD13 -0.15 -0.01 -0.02 -0.04 0.93 0.71 1imjA1 LEU 128 HD23 -0.28 0.01 -0.14 -0.04 0.89 0.44 1imjA1 PRO 129 HA -0.11 0.08 0.47 -0.51 4.44 4.36 1imjA1 PRO 129 HB2 -0.41 -0.02 -0.12 -0.04 2.28 1.69 1imjA1 PRO 129 HB3 -0.31 0.01 0.05 -0.04 2.02 1.73 1imjA1 PRO 129 HG2 -0.21 0.26 -0.17 -0.04 2.03 1.87 1imjA1 PRO 129 HG3 -0.13 0.02 -0.01 -0.04 2.03 1.87 1imjA1 PRO 129 HD2 -0.10 0.31 -0.22 -0.04 3.68 3.63 1imjA1 PRO 129 HD3 -0.08 0.04 0.07 -0.04 3.65 3.65 1imjA1 GLY 130 H -0.03 0.25 -0.07 -0.55 8.43 8.03 1imjA1 GLY 130 HA2 0.15 0.37 0.49 -0.51 4.01 4.50 1imjA1 GLY 130 HA3 0.10 -0.03 0.23 -0.51 4.01 3.80 1imjA1 PHE 131 H 0.32 0.69 0.28 -0.55 8.34 9.08 1imjA1 PHE 131 HA 0.06 0.11 0.93 -0.75 4.62 4.97 1imjA1 PHE 131 HB2 0.05 0.03 -0.16 -0.04 3.15 3.03 1imjA1 PHE 131 HB3 0.07 0.09 0.03 -0.04 3.06 3.21 1imjA1 PHE 131 HD2 0.08 0.08 0.01 -0.04 7.28 7.41 1imjA1 PHE 131 HE2 0.11 -0.07 -0.12 -0.04 7.38 7.27 1imjA1 PHE 131 HZ 0.11 -0.10 -0.12 -0.04 7.32 7.17 1imjA1 VAL 132 H -0.20 0.73 0.23 -0.55 8.24 8.45 1imjA1 VAL 132 HA -0.33 0.31 1.11 -0.75 4.13 4.46 1imjA1 VAL 132 HB -0.08 -0.13 0.15 -0.04 2.12 2.02 1imjA1 VAL 132 HG13 -0.08 0.01 -0.06 -0.04 0.97 0.81 1imjA1 VAL 132 HG23 -0.19 0.01 -0.27 -0.04 0.95 0.45 1imjA1 PRO 133 HA -0.24 0.16 0.65 -0.51 4.44 4.49 1imjA1 PRO 133 HB2 -0.03 -0.06 0.03 -0.04 2.28 2.18 1imjA1 PRO 133 HB3 -0.39 0.04 0.05 -0.04 2.02 1.68 1imjA1 PRO 133 HG2 -0.08 -0.10 0.13 -0.04 2.03 1.95 1imjA1 PRO 133 HG3 -0.07 0.10 -0.02 -0.04 2.03 2.00 1imjA1 PRO 133 HD2 -0.31 0.31 0.05 -0.04 3.68 3.70 1imjA1 PRO 133 HD3 -1.07 0.14 -0.25 -0.04 3.65 2.43 1imjA1 VAL 134 H 0.02 0.47 0.07 -0.55 8.24 8.25 1imjA1 VAL 134 HA 0.09 0.56 0.98 -0.75 4.13 5.01 1imjA1 VAL 134 HB 0.06 -0.21 0.17 -0.04 2.12 2.10 1imjA1 VAL 134 HG13 0.07 -0.02 -0.03 -0.04 0.97 0.96 1imjA1 VAL 134 HG23 0.08 0.04 -0.28 -0.04 0.95 0.76 1imjA1 ALA 135 H 0.10 0.30 0.01 -0.55 8.40 8.27 1imjA1 ALA 135 HA 0.08 0.12 0.31 -0.75 4.34 4.09 1imjA1 ALA 135 HB3 0.12 -0.01 0.05 -0.04 1.41 1.54 1imjA1 PRO 136 HA 0.13 0.08 0.49 -0.51 4.44 4.64 1imjA1 PRO 136 HB2 0.16 0.09 -0.08 -0.04 2.28 2.41 1imjA1 PRO 136 HB3 0.17 0.00 0.01 -0.04 2.02 2.16 1imjA1 PRO 136 HG2 0.15 0.12 0.02 -0.04 2.03 2.28 1imjA1 PRO 136 HG3 0.08 0.10 0.06 -0.04 2.03 2.23 1imjA1 PRO 136 HD2 0.10 0.13 0.09 -0.04 3.68 3.97 1imjA1 PRO 136 HD3 0.08 -0.04 0.01 -0.04 3.65 3.66 1imjA1 ILE 137 H 0.11 0.34 0.17 -0.55 8.25 8.32 1imjA1 ILE 137 HA 0.07 0.13 0.67 -0.75 4.18 4.29 1imjA1 ILE 137 HB 0.04 -0.03 0.09 -0.04 1.89 1.94 1imjA1 ILE 137 HG12 0.09 0.08 0.08 -0.04 1.49 1.69 1imjA1 ILE 137 HG13 0.04 0.03 -0.38 -0.04 1.21 0.87 1imjA1 ILE 137 HG23 0.09 -0.01 -0.11 -0.04 0.93 0.86 1imjA1 ILE 137 HD13 0.04 0.01 0.05 -0.04 0.88 0.93 1imjA1 CYS 138 H 0.02 0.14 0.08 -0.55 8.50 8.20 1imjA1 CYS 138 HA -0.02 0.03 0.26 -0.75 4.58 4.09 1imjA1 CYS 138 HB2 0.02 0.25 -0.35 -0.04 2.97 2.85 1imjA1 CYS 138 HB3 -0.01 0.03 0.04 -0.04 2.97 2.99 1imjA1 THR 139 H 0.04 0.12 -0.46 -0.55 8.28 7.42 1imjA1 THR 139 HA 0.14 0.17 0.29 -0.75 4.39 4.23 1imjA1 THR 139 HB 0.16 0.07 0.04 -0.04 4.32 4.54 1imjA1 THR 139 HG23 0.14 0.03 -0.14 -0.04 1.22 1.20 1imjA1 ASP 140 H -0.15 -0.04 -0.41 -0.55 8.40 7.24 1imjA1 ASP 140 HA -0.67 0.24 0.54 -0.75 4.63 3.98 1imjA1 ASP 140 HB2 -0.20 0.05 0.06 -0.04 2.71 2.57 1imjA1 ASP 140 HB3 -0.43 -0.01 -0.02 -0.04 2.70 2.20 1imjA1 LYS 141 H -0.07 0.40 -0.50 -0.55 8.42 7.69 1imjA1 LYS 141 HA -0.06 0.12 0.59 -0.75 4.32 4.22 1imjA1 LYS 141 HB2 -0.05 0.18 0.01 -0.04 1.87 1.98 1imjA1 LYS 141 HB3 -0.05 -0.02 0.10 -0.04 1.79 1.78 1imjA1 LYS 141 HG2 -0.05 -0.21 -0.10 -0.04 1.46 1.06 1imjA1 LYS 141 HG3 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1imjA1 LYS 141 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 1imjA1 LYS 141 HD3 -0.04 0.06 -0.13 -0.04 1.68 1.53 1imjA1 LYS 141 HE2 -0.03 -0.09 -0.08 -0.04 2.99 2.74 1imjA1 LYS 141 HE3 -0.03 0.05 -0.01 -0.04 2.99 2.96 1imjA1 ILE 142 H -0.06 0.25 -0.42 -0.55 8.25 7.48 1imjA1 ILE 142 HA -0.17 0.11 0.76 -0.75 4.18 4.13 1imjA1 ILE 142 HB -0.66 0.08 0.02 -0.04 1.89 1.29 1imjA1 ILE 142 HG12 -0.11 -0.03 -0.16 -0.04 1.49 1.15 1imjA1 ILE 142 HG13 -0.25 0.01 -0.13 -0.04 1.21 0.80 1imjA1 ILE 142 HG23 -0.68 0.03 -0.16 -0.04 0.93 0.07 1imjA1 ILE 142 HD13 -0.14 0.03 -0.25 -0.04 0.88 0.48 1imjA1 ASN 143 H -0.09 0.12 0.06 -0.55 8.53 8.08 1imjA1 ASN 143 HA 0.05 0.21 0.56 -0.75 4.76 4.82 1imjA1 ASN 143 HB2 0.02 -0.04 0.11 -0.04 2.88 2.93 1imjA1 ASN 143 HB3 -0.01 0.09 0.05 -0.04 2.79 2.88 1imjA1 ASN 143 HD21 -0.01 0.07 -0.01 -0.04 7.03 7.03 1imjA1 ASN 143 HD22 0.00 0.03 0.00 -0.04 7.74 7.73 1imjA1 ALA 144 H 0.10 0.17 0.16 -0.55 8.40 8.29 1imjA1 ALA 144 HA 0.22 0.16 0.37 -0.75 4.34 4.34 1imjA1 ALA 144 HB3 0.06 0.02 0.11 -0.04 1.41 1.56 1imjA1 ALA 145 H 0.03 0.02 -0.25 -0.55 8.40 7.65 1imjA1 ALA 145 HA 0.03 0.10 0.34 -0.75 4.34 4.06 1imjA1 ALA 145 HB3 0.00 -0.00 0.02 -0.04 1.41 1.39 1imjA1 ASN 146 H -0.03 0.20 -0.21 -0.55 8.53 7.94 1imjA1 ASN 146 HA -0.05 0.10 0.51 -0.75 4.76 4.57 1imjA1 ASN 146 HB2 -0.18 0.02 0.08 -0.04 2.88 2.76 1imjA1 ASN 146 HB3 -0.17 0.07 -0.03 -0.04 2.79 2.62 1imjA1 ASN 146 HD21 -0.06 -0.00 0.02 -0.04 7.03 6.95 1imjA1 ASN 146 HD22 -0.09 -0.13 0.07 -0.04 7.74 7.55 1imjA1 TYR 147 H 0.04 0.32 -0.18 -0.55 8.29 7.92 1imjA1 TYR 147 HA -0.02 0.03 0.36 -0.75 4.56 4.18 1imjA1 TYR 147 HB2 -0.00 0.00 0.05 -0.04 3.06 3.06 1imjA1 TYR 147 HB3 -0.00 0.08 -0.33 -0.04 2.98 2.68 1imjA1 TYR 147 HD2 0.01 -0.03 -0.19 -0.04 7.15 6.89 1imjA1 TYR 147 HE2 0.03 0.06 -0.03 -0.04 6.85 6.87 1imjA1 ALA 148 H 0.12 0.56 -0.06 -0.55 8.40 8.47 1imjA1 ALA 148 HA 0.07 0.22 0.44 -0.75 4.34 4.32 1imjA1 ALA 148 HB3 0.04 -0.04 0.08 -0.04 1.41 1.46 1imjA1 SER 149 H 0.03 0.18 -0.74 -0.55 8.46 7.38 1imjA1 SER 149 HA 0.01 0.03 0.57 -0.75 4.49 4.35 1imjA1 SER 149 HB2 -0.02 0.15 0.07 -0.04 3.95 4.10 1imjA1 SER 149 HB3 -0.01 -0.12 0.10 -0.04 3.93 3.86 1imjA1 VAL 150 H 0.03 0.49 -0.22 -0.55 8.24 7.99 1imjA1 VAL 150 HA -0.02 0.01 0.69 -0.75 4.13 4.05 1imjA1 VAL 150 HB 0.06 0.14 0.22 -0.04 2.12 2.50 1imjA1 VAL 150 HG13 -0.02 -0.01 -0.09 -0.04 0.97 0.81 1imjA1 VAL 150 HG23 -0.06 0.05 -0.00 -0.04 0.95 0.90 1imjA1 LYS 151 H -0.01 0.12 0.21 -0.55 8.42 8.19 1imjA1 LYS 151 HA 0.03 0.16 0.66 -0.75 4.32 4.41 1imjA1 LYS 151 HB2 -0.01 -0.02 0.09 -0.04 1.87 1.89 1imjA1 LYS 151 HB3 0.01 -0.03 0.08 -0.04 1.79 1.80 1imjA1 LYS 151 HG2 0.00 0.13 -0.09 -0.04 1.46 1.47 1imjA1 LYS 151 HG3 -0.00 -0.07 0.01 -0.04 1.46 1.36 1imjA1 LYS 151 HD2 0.01 -0.06 0.00 -0.04 1.69 1.60 1imjA1 LYS 151 HD3 0.02 0.08 -0.05 -0.04 1.68 1.69 1imjA1 LYS 151 HE2 0.01 -0.07 -0.02 -0.04 2.99 2.86 1imjA1 LYS 151 HE3 0.01 -0.06 -0.02 -0.04 2.99 2.89 1imjA1 THR 152 H 0.00 -0.03 -0.10 -0.55 8.28 7.60 1imjA1 THR 152 HA 0.01 0.12 0.34 -0.75 4.39 4.11 1imjA1 THR 152 HB -0.01 0.54 -0.03 -0.04 4.32 4.78 1imjA1 THR 152 HG23 -0.06 -0.07 0.09 -0.04 1.22 1.15 1imjA1 PRO 153 HA 0.16 0.17 0.51 -0.51 4.44 4.77 1imjA1 PRO 153 HB2 0.11 -0.03 0.12 -0.04 2.28 2.44 1imjA1 PRO 153 HB3 0.12 -0.02 0.04 -0.04 2.02 2.12 1imjA1 PRO 153 HG2 -0.03 0.02 0.13 -0.04 2.03 2.11 1imjA1 PRO 153 HG3 0.03 0.02 0.11 -0.04 2.03 2.15 1imjA1 PRO 153 HD2 0.01 0.31 0.13 -0.04 3.68 4.09 1imjA1 PRO 153 HD3 0.02 0.13 0.23 -0.04 3.65 3.99 1imjA1 ALA 154 H 0.23 0.47 0.39 -0.55 8.40 8.94 1imjA1 ALA 154 HA 0.16 0.27 1.16 -0.75 4.34 5.18 1imjA1 ALA 154 HB3 0.21 -0.01 0.02 -0.04 1.41 1.59 1imjA1 LEU 155 H -0.33 0.58 0.32 -0.55 8.37 8.39 1imjA1 LEU 155 HA -0.23 0.17 0.90 -0.75 4.35 4.44 1imjA1 LEU 155 HB2 -1.84 0.05 -0.07 -0.04 1.64 -0.27 1imjA1 LEU 155 HB3 -0.83 -0.05 0.15 -0.04 1.64 0.87 1imjA1 LEU 155 HG -0.21 -0.07 -0.34 -0.04 1.64 0.98 1imjA1 LEU 155 HD13 -0.13 0.02 -0.21 -0.04 0.93 0.57 1imjA1 LEU 155 HD23 -0.31 -0.02 -0.17 -0.04 0.89 0.35 1imjA1 ILE 156 H 0.03 0.72 0.24 -0.55 8.25 8.70 1imjA1 ILE 156 HA 0.02 0.14 0.70 -0.75 4.18 4.29 1imjA1 ILE 156 HB 0.21 -0.04 0.16 -0.04 1.89 2.18 1imjA1 ILE 156 HG12 0.06 -0.02 -0.08 -0.04 1.49 1.40 1imjA1 ILE 156 HG13 0.09 0.02 -0.12 -0.04 1.21 1.15 1imjA1 ILE 156 HG23 0.33 -0.04 -0.16 -0.04 0.93 1.02 1imjA1 ILE 156 HD13 0.00 0.02 -0.22 -0.04 0.88 0.65 1imjA1 VAL 157 H 0.07 0.67 0.37 -0.55 8.24 8.80 1imjA1 VAL 157 HA 0.02 0.28 1.04 -0.75 4.13 4.71 1imjA1 VAL 157 HB 0.20 0.01 0.07 -0.04 2.12 2.37 1imjA1 VAL 157 HG13 0.24 -0.02 -0.12 -0.04 0.97 1.03 1imjA1 VAL 157 HG23 0.07 0.05 -0.22 -0.04 0.95 0.80 1imjA1 TYR 158 H -0.14 0.52 0.32 -0.55 8.29 8.44 1imjA1 TYR 158 HA 0.00 0.01 0.41 -0.75 4.56 4.24 1imjA1 TYR 158 HB2 0.03 -0.08 0.13 -0.04 3.06 3.10 1imjA1 TYR 158 HB3 0.04 0.17 -0.03 -0.04 2.98 3.12 1imjA1 TYR 158 HD2 0.01 0.10 -0.45 -0.04 7.15 6.77 1imjA1 TYR 158 HE2 -0.15 0.03 -0.21 -0.04 6.85 6.48 1imjA1 GLY 159 H 0.13 0.18 0.17 -0.55 8.43 8.36 1imjA1 GLY 159 HA2 -0.03 0.22 0.86 -0.51 4.01 4.55 1imjA1 GLY 159 HA3 0.02 0.14 0.19 -0.51 4.01 3.85 1imjA1 ASP 160 H -0.02 0.39 0.21 -0.55 8.40 8.43 1imjA1 ASP 160 HA 0.12 0.10 0.36 -0.75 4.63 4.47 1imjA1 ASP 160 HB2 0.02 0.05 0.12 -0.04 2.71 2.86 1imjA1 ASP 160 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 1imjA1 GLN 161 H 0.04 0.41 -0.42 -0.55 8.47 7.95 1imjA1 GLN 161 HA 0.02 0.18 0.69 -0.75 4.36 4.50 1imjA1 GLN 161 HB2 0.01 -0.02 -0.23 -0.04 2.15 1.87 1imjA1 GLN 161 HB3 0.01 -0.01 0.03 -0.04 2.02 2.01 1imjA1 GLN 161 HG2 0.00 -0.13 -0.10 -0.04 2.40 2.14 1imjA1 GLN 161 HG3 -0.00 0.02 -0.39 -0.04 2.39 1.99 1imjA1 GLN 161 HE21 -0.00 0.04 -0.03 -0.04 6.97 6.93 1imjA1 GLN 161 HE22 -0.00 0.05 -0.08 -0.04 7.69 7.62 1imjA1 ASP 162 H 0.09 0.53 -0.21 -0.55 8.40 8.26 1imjA1 ASP 162 HA 0.05 0.18 0.81 -0.75 4.63 4.91 1imjA1 ASP 162 HB2 0.12 -0.09 -0.41 -0.04 2.71 2.28 1imjA1 ASP 162 HB3 0.16 0.23 0.19 -0.04 2.70 3.24 1imjA1 PRO 163 HA 0.01 0.12 0.44 -0.51 4.44 4.50 1imjA1 PRO 163 HB2 -0.01 0.04 0.02 -0.04 2.28 2.29 1imjA1 PRO 163 HB3 0.00 0.09 0.10 -0.04 2.02 2.17 1imjA1 PRO 163 HG2 -0.03 -0.03 0.09 -0.04 2.03 2.02 1imjA1 PRO 163 HG3 -0.02 0.10 0.10 -0.04 2.03 2.16 1imjA1 PRO 163 HD2 0.01 0.02 0.34 -0.04 3.68 4.01 1imjA1 PRO 163 HD3 0.01 0.31 0.16 -0.04 3.65 4.09 1imjA1 MET 164 H 0.02 0.08 -0.32 -0.55 8.47 7.70 1imjA1 MET 164 HA 0.00 0.13 0.57 -0.75 4.52 4.46 1imjA1 MET 164 HB2 0.07 -0.04 0.05 -0.04 2.15 2.20 1imjA1 MET 164 HB3 0.08 0.08 0.02 -0.04 2.03 2.17 1imjA1 MET 164 HG2 -0.01 0.03 0.01 -0.04 2.63 2.62 1imjA1 MET 164 HG3 -0.08 -0.02 -0.00 -0.04 2.56 2.41 1imjA1 MET 164 HE3 -0.40 -0.02 0.03 -0.04 2.10 1.67 1imjA1 GLY 165 H 0.01 0.37 -0.35 -0.55 8.43 7.92 1imjA1 GLY 165 HA2 -0.32 0.02 0.36 -0.51 4.01 3.56 1imjA1 GLY 165 HA3 -0.23 0.16 0.27 -0.51 4.01 3.69 1imjA1 GLN 166 H -0.13 0.23 -0.11 -0.55 8.47 7.91 1imjA1 GLN 166 HA -0.14 0.08 0.32 -0.75 4.36 3.87 1imjA1 GLN 166 HB2 -0.02 0.02 0.07 -0.04 2.15 2.18 1imjA1 GLN 166 HB3 0.01 0.04 -0.09 -0.04 2.02 1.94 1imjA1 GLN 166 HG2 0.05 -0.01 -0.01 -0.04 2.40 2.38 1imjA1 GLN 166 HG3 0.03 0.03 -0.01 -0.04 2.39 2.39 1imjA1 GLN 166 HE21 0.14 0.04 -0.03 -0.04 6.97 7.07 1imjA1 GLN 166 HE22 0.08 0.00 -0.03 -0.04 7.69 7.70 1imjA1 THR 167 H -0.04 0.22 -0.30 -0.55 8.28 7.60 1imjA1 THR 167 HA -0.01 0.07 0.35 -0.75 4.39 4.04 1imjA1 THR 167 HB 0.01 -0.04 0.15 -0.04 4.32 4.40 1imjA1 THR 167 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 1imjA1 SER 168 H -0.00 0.56 -0.04 -0.55 8.46 8.43 1imjA1 SER 168 HA 0.16 -0.02 0.38 -0.75 4.49 4.26 1imjA1 SER 168 HB2 0.07 -0.04 0.07 -0.04 3.95 4.01 1imjA1 SER 168 HB3 0.07 0.01 0.12 -0.04 3.93 4.09 1imjA1 PHE 169 H -0.02 0.40 -0.46 -0.55 8.34 7.71 1imjA1 PHE 169 HA -0.11 -0.01 0.38 -0.75 4.62 4.13 1imjA1 PHE 169 HB2 -0.29 -0.01 0.00 -0.04 3.15 2.81 1imjA1 PHE 169 HB3 -0.21 0.15 0.10 -0.04 3.06 3.05 1imjA1 PHE 169 HD2 -0.00 0.01 -0.10 -0.04 7.28 7.15 1imjA1 PHE 169 HE2 0.03 0.02 -0.10 -0.04 7.38 7.30 1imjA1 PHE 169 HZ 0.07 0.04 -0.07 -0.04 7.32 7.31 1imjA1 GLU 170 H -0.12 0.45 -0.20 -0.55 8.60 8.19 1imjA1 GLU 170 HA -0.42 0.02 0.36 -0.75 4.29 3.50 1imjA1 GLU 170 HB2 -0.37 0.23 0.13 -0.04 2.09 2.05 1imjA1 GLU 170 HB3 -0.39 -0.05 -0.02 -0.04 1.99 1.50 1imjA1 GLU 170 HG2 -0.03 0.15 0.07 -0.04 2.34 2.49 1imjA1 GLU 170 HG3 -0.10 -0.08 0.02 -0.04 2.34 2.14 1imjA1 HIS 171 H -0.23 0.21 -0.50 -0.55 8.41 7.35 1imjA1 HIS 171 HA -0.23 0.13 0.69 -0.75 4.63 4.47 1imjA1 HIS 171 HB2 -0.11 0.01 0.05 -0.04 3.26 3.18 1imjA1 HIS 171 HB3 -0.08 0.15 -0.04 -0.04 3.20 3.19 1imjA1 HIS 171 HD2 -0.02 -0.02 -0.13 -0.04 6.97 6.75 1imjA1 HIS 171 HE1 0.00 -0.01 -0.05 -0.04 7.75 7.65 1imjA1 LEU 172 H -0.19 0.51 0.12 -0.55 8.37 8.25 1imjA1 LEU 172 HA -0.50 0.07 0.36 -0.75 4.35 3.53 1imjA1 LEU 172 HB2 -0.11 -0.02 0.09 -0.04 1.64 1.57 1imjA1 LEU 172 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.54 1imjA1 LEU 172 HG 0.01 0.12 0.08 -0.04 1.64 1.81 1imjA1 LEU 172 HD13 0.08 -0.04 -0.10 -0.04 0.93 0.83 1imjA1 LEU 172 HD23 0.18 0.00 -0.03 -0.04 0.89 1.00 1imjA1 LYS 173 H -0.64 0.61 -0.26 -0.55 8.42 7.58 1imjA1 LYS 173 HA -0.92 0.03 0.25 -0.75 4.32 2.92 1imjA1 LYS 173 HB2 -0.39 -0.03 0.03 -0.04 1.87 1.44 1imjA1 LYS 173 HB3 -1.41 -0.05 0.03 -0.04 1.79 0.32 1imjA1 LYS 173 HG2 -0.69 0.13 -0.08 -0.04 1.46 0.78 1imjA1 LYS 173 HG3 -0.37 0.04 -0.31 -0.04 1.46 0.78 1imjA1 LYS 173 HD2 -0.21 -0.03 -0.07 -0.04 1.69 1.33 1imjA1 LYS 173 HD3 -0.58 -0.09 -0.08 -0.04 1.68 0.89 1imjA1 LYS 173 HE2 -0.26 0.02 0.05 -0.04 2.99 2.76 1imjA1 LYS 173 HE3 -0.18 0.03 -0.05 -0.04 2.99 2.75 1imjA1 GLN 174 H -0.41 0.34 -0.85 -0.55 8.47 7.00 1imjA1 GLN 174 HA -0.09 0.02 0.35 -0.75 4.36 3.88 1imjA1 GLN 174 HB2 -0.28 0.06 -0.02 -0.04 2.15 1.87 1imjA1 GLN 174 HB3 -0.02 -0.11 0.08 -0.04 2.02 1.92 1imjA1 GLN 174 HG2 -0.12 -0.08 -0.01 -0.04 2.40 2.15 1imjA1 GLN 174 HG3 -0.27 0.15 0.02 -0.04 2.39 2.25 1imjA1 GLN 174 HE21 0.18 -0.13 0.06 -0.04 6.97 7.03 1imjA1 GLN 174 HE22 -0.12 0.06 0.25 -0.04 7.69 7.84 1imjA1 LEU 175 H -0.22 0.55 -0.36 -0.55 8.37 7.79 1imjA1 LEU 175 HA 0.10 0.19 0.39 -0.75 4.35 4.28 1imjA1 LEU 175 HB2 0.01 -0.04 -0.01 -0.04 1.64 1.56 1imjA1 LEU 175 HB3 0.15 0.06 -0.12 -0.04 1.64 1.69 1imjA1 LEU 175 HG -0.04 -0.02 0.06 -0.04 1.64 1.60 1imjA1 LEU 175 HD13 0.23 -0.04 -0.04 -0.04 0.93 1.04 1imjA1 LEU 175 HD23 0.23 0.04 0.01 -0.04 0.89 1.12 1imjA1 PRO 176 HA 0.09 -0.02 0.39 -0.51 4.44 4.39 1imjA1 PRO 176 HB2 0.06 0.01 0.10 -0.04 2.28 2.42 1imjA1 PRO 176 HB3 0.05 -0.10 0.07 -0.04 2.02 1.99 1imjA1 PRO 176 HG2 0.05 0.15 -0.01 -0.04 2.03 2.17 1imjA1 PRO 176 HG3 0.06 -0.07 0.16 -0.04 2.03 2.13 1imjA1 PRO 176 HD2 0.09 0.41 0.28 -0.04 3.68 4.42 1imjA1 PRO 176 HD3 0.09 0.21 0.26 -0.04 3.65 4.16 1imjA1 ASN 177 H 0.11 0.28 -0.19 -0.55 8.53 8.18 1imjA1 ASN 177 HA 0.02 0.13 0.93 -0.75 4.76 5.09 1imjA1 ASN 177 HB2 0.08 0.13 -0.00 -0.04 2.88 3.05 1imjA1 ASN 177 HB3 0.06 -0.07 0.03 -0.04 2.79 2.77 1imjA1 ASN 177 HD21 0.03 -0.13 0.02 -0.04 7.03 6.91 1imjA1 ASN 177 HD22 0.04 0.59 0.07 -0.04 7.74 8.40 1imjA1 HIS 178 H -0.20 0.30 0.12 -0.55 8.41 8.09 1imjA1 HIS 178 HA 0.10 0.22 0.94 -0.75 4.63 5.13 1imjA1 HIS 178 HB2 0.08 -0.10 0.00 -0.04 3.26 3.20 1imjA1 HIS 178 HB3 0.08 0.07 -0.28 -0.04 3.20 3.03 1imjA1 HIS 178 HD2 0.16 -0.14 -0.38 -0.04 6.97 6.56 1imjA1 HIS 178 HE1 0.00 0.10 0.04 -0.04 7.75 7.85 1imjA1 ARG 179 H 0.15 0.57 0.40 -0.55 8.46 9.03 1imjA1 ARG 179 HA 0.05 0.12 0.80 -0.75 4.34 4.56 1imjA1 ARG 179 HB2 0.06 -0.00 0.07 -0.04 1.90 1.99 1imjA1 ARG 179 HB3 0.05 -0.02 0.04 -0.04 1.80 1.83 1imjA1 ARG 179 HG2 0.05 0.01 -0.01 -0.04 1.67 1.68 1imjA1 ARG 179 HG3 0.10 0.02 -0.30 -0.04 1.67 1.46 1imjA1 ARG 179 HD2 0.11 0.01 -0.05 -0.04 3.22 3.25 1imjA1 ARG 179 HD3 0.27 0.03 -0.08 -0.04 3.22 3.39 1imjA1 VAL 180 H 0.07 0.18 0.18 -0.55 8.24 8.12 1imjA1 VAL 180 HA 0.08 0.29 1.08 -0.75 4.13 4.82 1imjA1 VAL 180 HB 0.00 -0.03 0.08 -0.04 2.12 2.12 1imjA1 VAL 180 HG13 -0.14 -0.02 -0.14 -0.04 0.97 0.63 1imjA1 VAL 180 HG23 0.27 0.01 -0.14 -0.04 0.95 1.05 1imjA1 LEU 181 H -0.05 0.83 0.19 -0.55 8.37 8.79 1imjA1 LEU 181 HA -0.06 0.16 0.82 -0.75 4.35 4.51 1imjA1 LEU 181 HB2 -0.04 0.06 -0.21 -0.04 1.64 1.41 1imjA1 LEU 181 HB3 -0.01 -0.08 0.09 -0.04 1.64 1.59 1imjA1 LEU 181 HG -0.01 0.05 -0.04 -0.04 1.64 1.60 1imjA1 LEU 181 HD13 0.03 0.00 -0.11 -0.04 0.93 0.81 1imjA1 LEU 181 HD23 -0.01 -0.02 -0.31 -0.04 0.89 0.51 1imjA1 ILE 182 H -0.17 0.21 -0.00 -0.55 8.25 7.74 1imjA1 ILE 182 HA -0.53 0.22 0.83 -0.75 4.18 3.94 1imjA1 ILE 182 HB -0.20 -0.00 0.09 -0.04 1.89 1.74 1imjA1 ILE 182 HG12 -0.89 0.02 -0.12 -0.04 1.49 0.46 1imjA1 ILE 182 HG13 -0.33 -0.02 -0.12 -0.04 1.21 0.70 1imjA1 ILE 182 HG23 -0.31 -0.02 -0.19 -0.04 0.93 0.38 1imjA1 ILE 182 HD13 -0.19 0.01 -0.06 -0.04 0.88 0.60 1imjA1 MET 183 H -0.18 0.62 0.29 -0.55 8.47 8.66 1imjA1 MET 183 HA -0.04 0.16 0.78 -0.75 4.52 4.66 1imjA1 MET 183 HB2 -0.04 -0.12 0.04 -0.04 2.15 2.00 1imjA1 MET 183 HB3 -0.01 0.05 -0.05 -0.04 2.03 1.97 1imjA1 MET 183 HG2 0.03 0.06 -0.21 -0.04 2.63 2.47 1imjA1 MET 183 HG3 -0.00 0.10 -0.21 -0.04 2.56 2.41 1imjA1 MET 183 HE3 0.12 0.01 -0.13 -0.04 2.10 2.06 1imjA1 LYS 184 H -0.04 0.26 0.14 -0.55 8.42 8.23 1imjA1 LYS 184 HA -0.03 -0.06 0.49 -0.75 4.32 3.96 1imjA1 LYS 184 HB2 -0.02 0.04 0.11 -0.04 1.87 1.95 1imjA1 LYS 184 HB3 -0.02 0.02 0.04 -0.04 1.79 1.79 1imjA1 LYS 184 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.34 1imjA1 LYS 184 HG3 -0.04 0.09 0.09 -0.04 1.46 1.56 1imjA1 LYS 184 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 1imjA1 LYS 184 HD3 -0.03 0.04 0.02 -0.04 1.68 1.67 1imjA1 LYS 184 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 1imjA1 LYS 184 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1imjA1 GLY 185 H -0.01 0.11 0.19 -0.55 8.43 8.16 1imjA1 GLY 185 HA2 -0.01 0.02 0.30 -0.51 4.01 3.82 1imjA1 GLY 185 HA3 -0.01 0.13 0.43 -0.51 4.01 4.05 1imjA1 ALA 186 H -0.02 0.14 -0.10 -0.55 8.40 7.88 1imjA1 ALA 186 HA -0.04 0.22 0.86 -0.75 4.34 4.63 1imjA1 ALA 186 HB3 -0.05 0.02 -0.02 -0.04 1.41 1.31 1imjA1 GLY 187 H -0.06 0.14 -0.02 -0.55 8.43 7.94 1imjA1 GLY 187 HA2 0.02 0.16 0.50 -0.51 4.01 4.18 1imjA1 GLY 187 HA3 -0.01 0.07 0.27 -0.51 4.01 3.83 1imjA1 HIS 188 H 0.10 0.20 0.10 -0.55 8.41 8.26 1imjA1 HIS 188 HA 0.00 0.04 0.49 -0.75 4.63 4.41 1imjA1 HIS 188 HB2 0.01 0.01 0.18 -0.04 3.26 3.41 1imjA1 HIS 188 HB3 -0.00 0.05 0.16 -0.04 3.20 3.37 1imjA1 HIS 188 HD2 0.09 -0.02 -0.00 -0.04 6.97 6.99 1imjA1 HIS 188 HE1 0.06 0.27 0.15 -0.04 7.75 8.19 1imjA1 PRO 189 HA -0.77 0.17 0.60 -0.51 4.44 3.93 1imjA1 PRO 189 HB2 -0.55 0.01 0.18 -0.04 2.28 1.88 1imjA1 PRO 189 HB3 -0.73 0.05 0.09 -0.04 2.02 1.38 1imjA1 PRO 189 HG2 0.06 0.12 0.04 -0.04 2.03 2.20 1imjA1 PRO 189 HG3 0.14 0.03 0.01 -0.04 2.03 2.17 1imjA1 PRO 189 HD2 -0.08 0.09 -0.05 -0.04 3.68 3.60 1imjA1 PRO 189 HD3 0.11 0.04 0.15 -0.04 3.65 3.91 1imjA1 CYS 190 H -0.32 0.58 -0.56 -0.55 8.50 7.65 1imjA1 CYS 190 HA -0.23 -0.08 0.20 -0.75 4.58 3.72 1imjA1 CYS 190 HB2 -0.08 0.02 -0.09 -0.04 2.97 2.78 1imjA1 CYS 190 HB3 -0.08 0.16 -0.01 -0.04 2.97 3.00 1imjA1 TYR 191 H -0.93 0.11 -0.41 -0.55 8.29 6.51 1imjA1 TYR 191 HA -0.44 0.11 0.27 -0.75 4.56 3.75 1imjA1 TYR 191 HB2 -1.47 0.06 -0.06 -0.04 3.06 1.54 1imjA1 TYR 191 HB3 -2.19 0.05 -0.03 -0.04 2.98 0.77 1imjA1 TYR 191 HD2 -0.68 0.06 -0.17 -0.04 7.15 6.32 1imjA1 TYR 191 HE2 -0.74 0.02 -0.03 -0.04 6.85 6.06 1imjA1 LEU 192 H -0.88 0.45 -0.29 -0.55 8.37 7.10 1imjA1 LEU 192 HA -0.19 0.15 0.57 -0.75 4.35 4.13 1imjA1 LEU 192 HB2 -0.48 0.11 0.09 -0.04 1.64 1.33 1imjA1 LEU 192 HB3 -0.22 0.02 -0.01 -0.04 1.64 1.39 1imjA1 LEU 192 HG -0.69 -0.10 -0.06 -0.04 1.64 0.75 1imjA1 LEU 192 HD13 -0.39 -0.02 -0.01 -0.04 0.93 0.47 1imjA1 LEU 192 HD23 -0.18 0.02 -0.04 -0.04 0.89 0.65 1imjA1 ASP 193 H -0.27 0.10 -0.20 -0.55 8.40 7.48 1imjA1 ASP 193 HA -0.08 0.12 0.55 -0.75 4.63 4.46 1imjA1 ASP 193 HB2 -0.12 -0.02 0.11 -0.04 2.71 2.65 1imjA1 ASP 193 HB3 -0.06 0.11 0.03 -0.04 2.70 2.73 1imjA1 LYS 194 H -0.08 0.45 -0.18 -0.55 8.42 8.06 1imjA1 LYS 194 HA 0.02 0.23 0.83 -0.75 4.32 4.64 1imjA1 LYS 194 HB2 0.02 -0.00 0.08 -0.04 1.87 1.92 1imjA1 LYS 194 HB3 0.04 -0.13 0.09 -0.04 1.79 1.74 1imjA1 LYS 194 HG2 0.00 0.09 -0.11 -0.04 1.46 1.41 1imjA1 LYS 194 HG3 -0.02 -0.10 -0.54 -0.04 1.46 0.76 1imjA1 LYS 194 HD2 -0.01 0.18 -0.16 -0.04 1.69 1.65 1imjA1 LYS 194 HD3 -0.01 -0.13 -0.18 -0.04 1.68 1.32 1imjA1 LYS 194 HE2 0.02 -0.12 -0.01 -0.04 2.99 2.84 1imjA1 LYS 194 HE3 0.01 0.01 -0.02 -0.04 2.99 2.95 1imjA1 PRO 195 HA 0.11 0.14 0.43 -0.51 4.44 4.62 1imjA1 PRO 195 HB2 0.15 -0.03 0.07 -0.04 2.28 2.43 1imjA1 PRO 195 HB3 0.20 0.10 0.09 -0.04 2.02 2.38 1imjA1 PRO 195 HG2 0.06 0.05 0.04 -0.04 2.03 2.14 1imjA1 PRO 195 HG3 0.03 0.14 0.03 -0.04 2.03 2.19 1imjA1 PRO 195 HD2 0.05 0.05 0.06 -0.04 3.68 3.80 1imjA1 PRO 195 HD3 -0.00 0.25 -0.78 -0.04 3.65 3.08 1imjA1 GLU 196 H 0.12 0.17 -0.11 -0.55 8.60 8.23 1imjA1 GLU 196 HA 0.20 0.12 0.43 -0.75 4.29 4.28 1imjA1 GLU 196 HB2 0.08 -0.04 0.07 -0.04 2.09 2.16 1imjA1 GLU 196 HB3 0.08 0.04 -0.04 -0.04 1.99 2.03 1imjA1 GLU 196 HG2 0.10 -0.01 0.04 -0.04 2.34 2.43 1imjA1 GLU 196 HG3 0.07 0.04 0.01 -0.04 2.34 2.42 1imjA1 GLU 197 H 0.09 0.11 -0.19 -0.55 8.60 8.06 1imjA1 GLU 197 HA 0.06 0.07 0.39 -0.75 4.29 4.06 1imjA1 GLU 197 HB2 0.05 -0.00 0.06 -0.04 2.09 2.16 1imjA1 GLU 197 HB3 0.08 0.08 0.07 -0.04 1.99 2.18 1imjA1 GLU 197 HG2 0.08 0.01 -0.30 -0.04 2.34 2.09 1imjA1 GLU 197 HG3 0.04 0.01 0.00 -0.04 2.34 2.34 1imjA1 TRP 198 H 0.25 0.51 -0.21 -0.55 7.97 7.96 1imjA1 TRP 198 HA -0.01 0.01 0.34 -0.75 4.62 4.21 1imjA1 TRP 198 HB2 0.00 -0.10 -0.03 -0.04 3.23 3.06 1imjA1 TRP 198 HB3 -0.11 0.15 0.14 -0.04 3.23 3.37 1imjA1 TRP 198 HD1 -0.86 0.11 -0.02 -0.04 7.22 6.41 1imjA1 TRP 198 HE1 0.19 -0.04 -0.10 -0.04 10.20 10.21 1imjA1 TRP 198 HE3 0.04 -0.01 -0.08 -0.04 7.59 7.50 1imjA1 TRP 198 HZ2 -0.31 -0.00 -0.10 -0.04 7.44 6.99 1imjA1 TRP 198 HZ3 -0.01 0.06 -0.12 -0.04 7.13 7.03 1imjA1 TRP 198 HH2 -0.12 0.05 -0.10 -0.04 7.19 6.97 1imjA1 HIS 199 H 0.04 0.69 -0.03 -0.55 8.41 8.56 1imjA1 HIS 199 HA -0.49 0.00 0.40 -0.75 4.63 3.79 1imjA1 HIS 199 HB2 0.06 0.08 0.15 -0.04 3.26 3.51 1imjA1 HIS 199 HB3 -0.01 -0.01 -0.03 -0.04 3.20 3.10 1imjA1 HIS 199 HD2 -0.06 -0.02 -0.05 -0.04 6.97 6.79 1imjA1 HIS 199 HE1 0.29 0.23 -0.06 -0.04 7.75 8.16 1imjA1 THR 200 H 0.05 0.58 -0.18 -0.55 8.28 8.19 1imjA1 THR 200 HA 0.01 0.05 0.42 -0.75 4.39 4.11 1imjA1 THR 200 HB 0.03 0.05 0.14 -0.04 4.32 4.49 1imjA1 THR 200 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1imjA1 GLY 201 H -0.03 0.57 -0.10 -0.55 8.43 8.32 1imjA1 GLY 201 HA2 -0.01 0.02 0.35 -0.51 4.01 3.85 1imjA1 GLY 201 HA3 -0.04 0.05 0.26 -0.51 4.01 3.77 1imjA1 LEU 202 H -0.32 0.49 -0.31 -0.55 8.37 7.68 1imjA1 LEU 202 HA -0.24 0.01 0.32 -0.75 4.35 3.69 1imjA1 LEU 202 HB2 -1.01 0.25 0.11 -0.04 1.64 0.95 1imjA1 LEU 202 HB3 -0.41 0.05 0.04 -0.04 1.64 1.29 1imjA1 LEU 202 HG -1.01 -0.04 -0.06 -0.04 1.64 0.48 1imjA1 LEU 202 HD13 -0.48 -0.02 -0.11 -0.04 0.93 0.27 1imjA1 LEU 202 HD23 -0.19 0.00 -0.12 -0.04 0.89 0.54 1imjA1 LEU 203 H -0.11 0.61 -0.08 -0.55 8.37 8.24 1imjA1 LEU 203 HA -0.01 0.02 0.35 -0.75 4.35 3.96 1imjA1 LEU 203 HB2 -0.01 0.07 0.14 -0.04 1.64 1.80 1imjA1 LEU 203 HB3 0.02 -0.01 -0.04 -0.04 1.64 1.58 1imjA1 LEU 203 HG -0.04 0.03 0.03 -0.04 1.64 1.62 1imjA1 LEU 203 HD13 -0.00 -0.02 -0.08 -0.04 0.93 0.79 1imjA1 LEU 203 HD23 0.07 -0.00 -0.07 -0.04 0.89 0.84 1imjA1 ASP 204 H -0.00 0.57 -0.21 -0.55 8.40 8.22 1imjA1 ASP 204 HA 0.02 -0.00 0.36 -0.75 4.63 4.25 1imjA1 ASP 204 HB2 0.02 -0.00 0.08 -0.04 2.71 2.76 1imjA1 ASP 204 HB3 0.03 0.10 0.10 -0.04 2.70 2.90 1imjA1 PHE 205 H 0.13 0.46 -0.31 -0.55 8.34 8.06 1imjA1 PHE 205 HA -0.01 0.00 0.36 -0.75 4.62 4.21 1imjA1 PHE 205 HB2 -0.05 -0.02 0.04 -0.04 3.15 3.08 1imjA1 PHE 205 HB3 -0.10 0.13 0.15 -0.04 3.06 3.20 1imjA1 PHE 205 HD2 -0.04 -0.02 -0.15 -0.04 7.28 7.03 1imjA1 PHE 205 HE2 -0.01 -0.02 -0.28 -0.04 7.38 7.03 1imjA1 PHE 205 HZ 0.02 0.13 -0.45 -0.04 7.32 6.97 1imjA1 LEU 206 H 0.06 0.58 -0.03 -0.55 8.37 8.44 1imjA1 LEU 206 HA -0.18 0.00 0.26 -0.75 4.35 3.68 1imjA1 LEU 206 HB2 -0.10 0.07 0.04 -0.04 1.64 1.61 1imjA1 LEU 206 HB3 -0.37 -0.02 -0.04 -0.04 1.64 1.18 1imjA1 LEU 206 HG -0.03 0.15 -0.03 -0.04 1.64 1.68 1imjA1 LEU 206 HD13 -0.51 -0.03 -0.14 -0.04 0.93 0.22 1imjA1 LEU 206 HD23 -0.00 -0.02 -0.12 -0.04 0.89 0.71 1imjA1 GLN 207 H 0.02 0.41 -0.51 -0.55 8.47 7.84 1imjA1 GLN 207 HA 0.08 0.03 0.42 -0.75 4.36 4.13 1imjA1 GLN 207 HB2 0.01 0.20 0.14 -0.04 2.15 2.45 1imjA1 GLN 207 HB3 0.01 -0.09 -0.05 -0.04 2.02 1.86 1imjA1 GLN 207 HG2 0.03 -0.02 0.03 -0.04 2.40 2.40 1imjA1 GLN 207 HG3 0.05 0.16 -0.01 -0.04 2.39 2.54 1imjA1 GLN 207 HE21 -0.01 -0.07 -0.03 -0.04 6.97 6.82 1imjA1 GLN 207 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.64 1imjA1 GLY 208 H -0.08 0.41 -0.17 -0.55 8.43 8.04 1imjA1 GLY 208 HA2 -0.03 -0.00 0.43 -0.51 4.01 3.89 1imjA1 GLY 208 HA3 -0.08 -0.04 0.33 -0.51 4.01 3.71 1imjA1 LEU 209 H -0.04 0.36 -0.75 -0.55 8.37 7.40 1imjA1 LEU 209 HA -0.11 0.16 0.51 -0.75 4.35 4.15 1imjA1 LEU 209 HB2 0.13 0.12 0.04 -0.04 1.64 1.89 1imjA1 LEU 209 HB3 -0.13 -0.02 0.03 -0.04 1.64 1.48 1imjA1 LEU 209 HG -0.46 0.08 -0.16 -0.04 1.64 1.05 1imjA1 LEU 209 HD13 -0.28 -0.03 -0.14 -0.04 0.93 0.43 1imjA1 LEU 209 HD23 -0.36 0.04 -0.07 -0.04 0.89 0.47