============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 18 0.900 9.341 37.303 -0.442 -99.200 -91.000 PHE 20 1.000 9.272 31.894 -3.823 -99.200 -91.000 PHE 21 1.000 14.014 29.917 3.592 -99.200 -91.000 TYR 32 0.840 18.567 12.829 2.186 -99.200 -91.000 TRP 58 1.040 16.013 34.332 6.333 -99.200 -91.000 TRP6 58 1.020 14.031 35.052 5.265 -99.200 -91.000 PHE 59 1.000 10.103 32.850 6.932 -99.200 -91.000 TYR 70 0.840 1.405 12.442 4.593 -99.200 -91.000 HIS 73 0.900 2.353 15.585 -5.363 -99.200 -91.000 TRP 84 1.040 -1.218 23.381 12.280 -99.200 -91.000 TRP6 84 1.020 -0.767 23.561 9.967 -99.200 -91.000 HIS 126 0.900 3.409 19.983 -3.370 -99.200 -91.000 TRP 129 1.040 1.998 15.691 -12.549 -99.200 -91.000 TRP6 129 1.020 -0.091 14.670 -12.987 -99.200 -91.000 TYR 166 0.840 7.255 18.549 -15.454 -99.200 -91.000 PHE 172 1.000 2.364 16.046 -17.475 -99.200 -91.000 HIS 174 0.900 -2.492 12.364 -26.143 -99.200 -91.000 PHE 176 1.000 -1.408 19.175 -17.119 -99.200 -91.000 PHE 186 1.000 -0.048 27.494 -20.228 -99.200 -91.000 PHE 187 1.000 1.485 19.831 -22.102 -99.200 -91.000 PHE 197 1.000 12.119 19.388 -23.195 -99.200 -91.000 PHE 198 1.000 2.831 21.326 -17.790 -99.200 -91.000 PHE 203 1.000 -1.925 24.241 -15.871 -99.200 -91.000 TRP 218 1.040 9.189 30.437 -12.286 -99.200 -91.000 TRP6 218 1.020 10.425 29.757 -14.188 -99.200 -91.000 TRP 229 1.040 22.611 28.844 -6.525 -99.200 -91.000 TRP6 229 1.020 23.411 29.757 -4.499 -99.200 -91.000 PHE 230 1.000 17.021 26.827 -6.722 -99.200 -91.000 PHE 231 1.000 18.040 19.679 -1.228 -99.200 -91.000 PHE 237 1.000 13.467 8.511 -13.603 -99.200 -91.000 TYR 244 0.840 12.559 13.696 -4.193 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfjA1 ALA 5 HA 0.09 -0.07 0.15 -0.75 4.34 3.76 1xfjA1 ALA 5 HB3 0.09 -0.03 -0.00 -0.04 1.41 1.43 1xfjA1 LEU 6 H 0.28 0.13 0.05 -0.55 8.37 8.28 1xfjA1 LEU 6 HA 0.09 0.03 0.45 -0.75 4.35 4.16 1xfjA1 LEU 6 HB2 0.01 -0.02 0.08 -0.04 1.64 1.67 1xfjA1 LEU 6 HB3 0.04 0.09 -0.03 -0.04 1.64 1.70 1xfjA1 LEU 6 HG 0.14 -0.03 0.01 -0.04 1.64 1.72 1xfjA1 LEU 6 HD13 -0.07 -0.03 -0.19 -0.04 0.93 0.60 1xfjA1 LEU 6 HD23 0.04 0.01 0.02 -0.04 0.89 0.92 1xfjA1 PRO 7 HA -0.02 0.05 0.50 -0.51 4.44 4.47 1xfjA1 PRO 7 HB2 0.12 -0.08 0.07 -0.04 2.28 2.35 1xfjA1 PRO 7 HB3 0.05 -0.01 0.09 -0.04 2.02 2.11 1xfjA1 PRO 7 HG2 0.21 -0.09 0.03 -0.04 2.03 2.14 1xfjA1 PRO 7 HG3 0.13 0.10 0.06 -0.04 2.03 2.27 1xfjA1 PRO 7 HD2 0.10 0.17 0.09 -0.04 3.68 4.00 1xfjA1 PRO 7 HD3 0.09 0.20 0.22 -0.04 3.65 4.12 1xfjA1 THR 8 H -0.16 0.21 0.22 -0.55 8.28 8.01 1xfjA1 THR 8 HA -0.29 0.18 0.80 -0.75 4.39 4.32 1xfjA1 THR 8 HB -0.69 -0.08 -0.04 -0.04 4.32 3.48 1xfjA1 THR 8 HG23 -1.07 0.08 -0.37 -0.04 1.22 -0.18 1xfjA1 VAL 9 H -0.18 0.68 0.30 -0.55 8.24 8.49 1xfjA1 VAL 9 HA -0.11 0.13 0.90 -0.75 4.13 4.29 1xfjA1 VAL 9 HB 0.10 0.04 0.24 -0.04 2.12 2.46 1xfjA1 VAL 9 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.74 1xfjA1 VAL 9 HG23 0.00 -0.01 -0.07 -0.04 0.95 0.83 1xfjA1 GLN 10 H -0.03 0.24 0.14 -0.55 8.47 8.27 1xfjA1 GLN 10 HA 0.16 0.16 0.92 -0.75 4.36 4.85 1xfjA1 GLN 10 HB2 0.01 0.00 -0.01 -0.04 2.15 2.10 1xfjA1 GLN 10 HB3 0.14 0.01 -0.03 -0.04 2.02 2.09 1xfjA1 GLN 10 HG2 -0.55 0.10 -0.06 -0.04 2.40 1.86 1xfjA1 GLN 10 HG3 -0.19 -0.08 -0.38 -0.04 2.39 1.71 1xfjA1 GLN 10 HE21 0.07 -0.00 0.03 -0.04 6.97 7.02 1xfjA1 GLN 10 HE22 -0.27 0.29 0.10 -0.04 7.69 7.77 1xfjA1 SER 11 H 0.68 0.18 0.08 -0.55 8.46 8.85 1xfjA1 SER 11 HA 0.08 0.30 0.88 -0.75 4.49 4.99 1xfjA1 SER 11 HB2 0.18 0.08 -0.09 -0.04 3.95 4.07 1xfjA1 SER 11 HB3 0.10 0.02 0.02 -0.04 3.93 4.03 1xfjA1 PRO 12 HA 0.03 0.10 0.41 -0.51 4.44 4.47 1xfjA1 PRO 12 HB2 0.00 0.04 0.00 -0.04 2.28 2.28 1xfjA1 PRO 12 HB3 0.01 0.06 0.07 -0.04 2.02 2.11 1xfjA1 PRO 12 HG2 -0.01 0.06 0.06 -0.04 2.03 2.11 1xfjA1 PRO 12 HG3 0.00 0.07 0.04 -0.04 2.03 2.10 1xfjA1 PRO 12 HD2 0.00 0.09 0.18 -0.04 3.68 3.92 1xfjA1 PRO 12 HD3 0.01 0.28 0.24 -0.04 3.65 4.14 1xfjA1 LEU 13 H 0.00 0.07 -0.38 -0.55 8.37 7.52 1xfjA1 LEU 13 HA -0.01 0.15 0.36 -0.75 4.35 4.10 1xfjA1 LEU 13 HB2 -0.00 -0.07 -0.13 -0.04 1.64 1.40 1xfjA1 LEU 13 HB3 -0.01 0.08 -0.13 -0.04 1.64 1.54 1xfjA1 LEU 13 HG 0.00 0.05 -0.08 -0.04 1.64 1.57 1xfjA1 LEU 13 HD13 0.00 -0.02 -0.13 -0.04 0.93 0.74 1xfjA1 LEU 13 HD23 0.02 0.03 -0.29 -0.04 0.89 0.60 1xfjA1 LEU 14 H -0.09 0.23 -0.43 -0.55 8.37 7.54 1xfjA1 LEU 14 HA -0.10 0.27 0.91 -0.75 4.35 4.67 1xfjA1 LEU 14 HB2 -1.05 -0.05 -0.03 -0.04 1.64 0.46 1xfjA1 LEU 14 HB3 -0.49 0.06 -0.08 -0.04 1.64 1.09 1xfjA1 LEU 14 HG -0.15 -0.15 -0.38 -0.04 1.64 0.92 1xfjA1 LEU 14 HD13 -0.23 -0.00 -0.13 -0.04 0.93 0.52 1xfjA1 LEU 14 HD23 -0.08 0.07 -0.21 -0.04 0.89 0.63 1xfjA1 SER 15 H 0.03 0.38 0.09 -0.55 8.46 8.41 1xfjA1 SER 15 HA 0.19 0.12 0.36 -0.75 4.49 4.41 1xfjA1 SER 15 HB2 0.09 0.02 0.02 -0.04 3.95 4.04 1xfjA1 SER 15 HB3 0.22 -0.05 0.00 -0.04 3.93 4.06 1xfjA1 SER 16 H 0.01 0.12 -0.46 -0.55 8.46 7.59 1xfjA1 SER 16 HA 0.02 0.11 0.56 -0.75 4.49 4.42 1xfjA1 SER 16 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 1xfjA1 SER 16 HB3 0.01 -0.04 0.02 -0.04 3.93 3.87 1xfjA1 LEU 17 H 0.01 0.34 -0.40 -0.55 8.37 7.78 1xfjA1 LEU 17 HA 0.01 0.09 0.55 -0.75 4.35 4.23 1xfjA1 LEU 17 HB2 0.01 0.07 0.12 -0.04 1.64 1.80 1xfjA1 LEU 17 HB3 0.01 0.02 -0.02 -0.04 1.64 1.61 1xfjA1 LEU 17 HG -0.02 -0.09 -0.02 -0.04 1.64 1.47 1xfjA1 LEU 17 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.87 1xfjA1 LEU 17 HD23 -0.00 -0.00 -0.07 -0.04 0.89 0.78 1xfjA1 PRO 18 HA 0.01 0.04 0.51 -0.51 4.44 4.48 1xfjA1 PRO 18 HB2 -0.00 -0.01 0.04 -0.04 2.28 2.26 1xfjA1 PRO 18 HB3 0.00 0.02 0.12 -0.04 2.02 2.12 1xfjA1 PRO 18 HG2 0.00 0.04 0.11 -0.04 2.03 2.13 1xfjA1 PRO 18 HG3 0.00 -0.01 0.10 -0.04 2.03 2.09 1xfjA1 PRO 18 HD2 0.00 0.03 0.26 -0.04 3.68 3.93 1xfjA1 PRO 18 HD3 0.00 0.31 0.34 -0.04 3.65 4.26 1xfjA1 GLY 19 H 0.00 0.12 0.18 -0.55 8.43 8.19 1xfjA1 GLY 19 HA2 0.00 -0.04 0.35 -0.51 4.01 3.81 1xfjA1 GLY 19 HA3 0.00 0.12 0.47 -0.51 4.01 4.09 1xfjA1 VAL 20 H 0.03 0.33 -0.31 -0.55 8.24 7.74 1xfjA1 VAL 20 HA 0.05 0.24 1.01 -0.75 4.13 4.67 1xfjA1 VAL 20 HB 0.04 0.14 -0.06 -0.04 2.12 2.20 1xfjA1 VAL 20 HG13 0.06 -0.03 -0.21 -0.04 0.97 0.75 1xfjA1 VAL 20 HG23 0.02 0.01 -0.27 -0.04 0.95 0.67 1xfjA1 LYS 21 H 0.14 0.54 0.27 -0.55 8.42 8.82 1xfjA1 LYS 21 HA 0.17 0.18 0.93 -0.75 4.32 4.84 1xfjA1 LYS 21 HB2 0.09 -0.04 -0.13 -0.04 1.87 1.75 1xfjA1 LYS 21 HB3 0.40 -0.03 0.01 -0.04 1.79 2.13 1xfjA1 LYS 21 HG2 0.03 0.01 -0.13 -0.04 1.46 1.33 1xfjA1 LYS 21 HG3 -0.13 0.01 0.05 -0.04 1.46 1.34 1xfjA1 LYS 21 HD2 -0.19 -0.05 -0.06 -0.04 1.69 1.36 1xfjA1 LYS 21 HD3 -0.10 -0.00 -0.04 -0.04 1.68 1.50 1xfjA1 LYS 21 HE2 -0.91 0.20 0.03 -0.04 2.99 2.26 1xfjA1 LYS 21 HE3 -2.48 -0.03 -0.11 -0.04 2.99 0.32 1xfjA1 HIS 22 H 0.26 0.27 0.17 -0.55 8.41 8.56 1xfjA1 HIS 22 HA 0.29 0.31 1.02 -0.75 4.63 5.49 1xfjA1 HIS 22 HB2 -0.09 0.01 0.09 -0.04 3.26 3.22 1xfjA1 HIS 22 HB3 0.04 0.01 -0.20 -0.04 3.20 3.01 1xfjA1 HIS 22 HD2 -0.33 0.02 -0.15 -0.04 6.97 6.47 1xfjA1 HIS 22 HE1 0.04 0.03 -0.04 -0.04 7.75 7.74 1xfjA1 ALA 23 H -0.17 0.50 0.30 -0.55 8.40 8.48 1xfjA1 ALA 23 HA -0.68 0.05 0.49 -0.75 4.34 3.44 1xfjA1 ALA 23 HB3 -1.37 0.06 -0.12 -0.04 1.41 -0.07 1xfjA1 PHE 24 H -0.29 0.56 0.29 -0.55 8.34 8.35 1xfjA1 PHE 24 HA -0.05 0.09 0.98 -0.75 4.62 4.89 1xfjA1 PHE 24 HB2 -0.09 0.00 0.33 -0.04 3.15 3.35 1xfjA1 PHE 24 HB3 -0.02 0.04 0.17 -0.04 3.06 3.21 1xfjA1 PHE 24 HD2 0.03 0.11 -0.00 -0.04 7.28 7.38 1xfjA1 PHE 24 HE2 0.09 -0.04 -0.18 -0.04 7.38 7.21 1xfjA1 PHE 24 HZ 0.07 0.08 -0.22 -0.04 7.32 7.20 1xfjA1 PHE 25 H 0.15 0.57 0.30 -0.55 8.34 8.81 1xfjA1 PHE 25 HA -0.09 0.10 0.68 -0.75 4.62 4.55 1xfjA1 PHE 25 HB2 0.03 0.04 0.25 -0.04 3.15 3.43 1xfjA1 PHE 25 HB3 -0.02 0.10 0.19 -0.04 3.06 3.29 1xfjA1 PHE 25 HD2 -0.16 0.11 -0.09 -0.04 7.28 7.09 1xfjA1 PHE 25 HE2 -0.52 0.01 -0.14 -0.04 7.38 6.68 1xfjA1 PHE 25 HZ -1.02 0.05 -0.15 -0.04 7.32 6.16 1xfjA1 THR 26 H 0.19 0.26 0.23 -0.55 8.28 8.41 1xfjA1 THR 26 HA 0.28 0.17 0.91 -0.75 4.39 5.00 1xfjA1 THR 26 HB 0.03 0.15 0.34 -0.04 4.32 4.79 1xfjA1 THR 26 HG23 -0.05 0.01 -0.13 -0.04 1.22 1.00 1xfjA1 ARG 27 H -0.13 0.61 0.26 -0.55 8.46 8.65 1xfjA1 ARG 27 HA -0.27 0.14 0.55 -0.75 4.34 4.02 1xfjA1 ARG 27 HB2 -1.06 0.05 -0.05 -0.04 1.90 0.79 1xfjA1 ARG 27 HB3 -0.95 -0.15 -0.17 -0.04 1.80 0.50 1xfjA1 ARG 27 HG2 -0.28 0.02 -0.23 -0.04 1.67 1.13 1xfjA1 ARG 27 HG3 -0.26 -0.01 -0.34 -0.04 1.67 1.02 1xfjA1 ARG 27 HD2 -0.30 -0.06 -0.53 -0.04 3.22 2.29 1xfjA1 ARG 27 HD3 -0.26 0.16 -0.30 -0.04 3.22 2.78 1xfjA1 GLN 28 H 0.03 0.04 -0.13 -0.55 8.47 7.87 1xfjA1 GLN 28 HA -0.02 0.10 0.78 -0.75 4.36 4.47 1xfjA1 GLN 28 HB2 0.17 0.00 0.12 -0.04 2.15 2.40 1xfjA1 GLN 28 HB3 0.04 0.02 0.06 -0.04 2.02 2.09 1xfjA1 GLN 28 HG2 -0.17 0.00 0.00 -0.04 2.40 2.20 1xfjA1 GLN 28 HG3 -0.21 0.02 0.04 -0.04 2.39 2.20 1xfjA1 GLN 28 HE21 -1.43 -0.10 -0.01 -0.04 6.97 5.40 1xfjA1 GLN 28 HE22 -0.97 0.45 0.11 -0.04 7.69 7.25 1xfjA1 GLY 29 H 0.02 0.12 0.17 -0.55 8.43 8.19 1xfjA1 GLY 29 HA2 0.04 0.03 0.32 -0.51 4.01 3.89 1xfjA1 GLY 29 HA3 0.05 0.22 0.74 -0.51 4.01 4.51 1xfjA1 GLY 30 H 0.05 -0.02 -0.14 -0.55 8.43 7.77 1xfjA1 GLY 30 HA2 0.03 0.24 0.57 -0.51 4.01 4.35 1xfjA1 GLY 30 HA3 0.06 0.04 -0.34 -0.51 4.01 3.26 1xfjA1 VAL 31 H 0.04 0.17 0.16 -0.55 8.24 8.06 1xfjA1 VAL 31 HA 0.03 0.26 0.98 -0.75 4.13 4.65 1xfjA1 VAL 31 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 1xfjA1 VAL 31 HG13 0.02 0.02 -0.18 -0.04 0.97 0.79 1xfjA1 VAL 31 HG23 0.02 -0.02 -0.04 -0.04 0.95 0.86 1xfjA1 SER 32 H 0.07 0.47 0.28 -0.55 8.46 8.74 1xfjA1 SER 32 HA 0.05 0.00 0.46 -0.75 4.49 4.25 1xfjA1 SER 32 HB2 0.15 0.26 -0.05 -0.04 3.95 4.28 1xfjA1 SER 32 HB3 0.15 -0.08 -0.07 -0.04 3.93 3.88 1xfjA1 LYS 33 H 0.11 0.07 0.14 -0.55 8.42 8.19 1xfjA1 LYS 33 HA 0.08 0.27 0.88 -0.75 4.32 4.80 1xfjA1 LYS 33 HB2 0.07 -0.04 0.04 -0.04 1.87 1.90 1xfjA1 LYS 33 HB3 0.05 -0.03 0.12 -0.04 1.79 1.89 1xfjA1 LYS 33 HG2 0.05 0.04 -0.09 -0.04 1.46 1.41 1xfjA1 LYS 33 HG3 0.04 -0.00 0.01 -0.04 1.46 1.46 1xfjA1 LYS 33 HD2 0.03 -0.05 0.02 -0.04 1.69 1.65 1xfjA1 LYS 33 HD3 0.04 0.11 -0.13 -0.04 1.68 1.66 1xfjA1 LYS 33 HE2 0.03 0.12 -0.02 -0.04 2.99 3.08 1xfjA1 LYS 33 HE3 0.02 -0.05 -0.00 -0.04 2.99 2.92 1xfjA1 GLY 34 H 0.04 0.20 0.13 -0.55 8.43 8.26 1xfjA1 GLY 34 HA2 0.01 0.12 0.34 -0.51 4.01 3.97 1xfjA1 GLY 34 HA3 0.01 0.02 0.43 -0.51 4.01 3.97 1xfjA1 ILE 35 H -0.16 0.16 0.18 -0.55 8.25 7.88 1xfjA1 ILE 35 HA -0.05 0.15 0.40 -0.75 4.18 3.92 1xfjA1 ILE 35 HB -0.21 0.03 0.07 -0.04 1.89 1.74 1xfjA1 ILE 35 HG12 -0.59 -0.03 0.05 -0.04 1.49 0.88 1xfjA1 ILE 35 HG13 -1.53 0.01 -0.29 -0.04 1.21 -0.64 1xfjA1 ILE 35 HG23 -0.11 0.01 0.06 -0.04 0.93 0.85 1xfjA1 ILE 35 HD13 -0.42 0.03 -0.20 -0.04 0.88 0.24 1xfjA1 TYR 36 H -0.10 0.30 -0.42 -0.55 8.29 7.53 1xfjA1 TYR 36 HA -0.11 0.07 0.47 -0.75 4.56 4.23 1xfjA1 TYR 36 HB2 0.01 0.07 -0.09 -0.04 3.06 3.01 1xfjA1 TYR 36 HB3 -0.06 -0.04 0.00 -0.04 2.98 2.84 1xfjA1 TYR 36 HD2 -0.12 0.06 -0.13 -0.04 7.15 6.91 1xfjA1 TYR 36 HE2 -0.09 0.07 -0.22 -0.04 6.85 6.57 1xfjA1 ASP 37 H 0.15 0.40 -0.85 -0.55 8.40 7.55 1xfjA1 ASP 37 HA 0.13 0.06 0.02 -0.75 4.63 4.08 1xfjA1 ASP 37 HB2 0.07 0.13 0.01 -0.04 2.71 2.88 1xfjA1 ASP 37 HB3 0.11 0.00 -0.05 -0.04 2.70 2.72 1xfjA1 SER 38 H 0.13 0.56 -0.05 -0.55 8.46 8.55 1xfjA1 SER 38 HA 0.08 -0.03 -0.10 -0.75 4.49 3.69 1xfjA1 SER 38 HB2 0.04 0.04 -0.50 -0.04 3.95 3.49 1xfjA1 SER 38 HB3 0.06 0.35 0.59 -0.04 3.93 4.89 1xfjA1 LEU 39 H 0.13 0.82 0.21 -0.55 8.37 8.98 1xfjA1 LEU 39 HA 0.11 0.00 0.78 -0.75 4.35 4.49 1xfjA1 LEU 39 HB2 0.07 -0.08 -0.33 -0.04 1.64 1.25 1xfjA1 LEU 39 HB3 0.13 0.17 0.13 -0.04 1.64 2.03 1xfjA1 LEU 39 HG 0.02 -0.06 -0.09 -0.04 1.64 1.46 1xfjA1 LEU 39 HD13 -0.01 -0.01 -0.22 -0.04 0.93 0.65 1xfjA1 LEU 39 HD23 -0.04 0.08 -0.01 -0.04 0.89 0.88 1xfjA1 ASN 40 H 0.16 0.28 -0.03 -0.55 8.53 8.40 1xfjA1 ASN 40 HA 0.17 0.22 0.73 -0.75 4.76 5.12 1xfjA1 ASN 40 HB2 -0.05 0.10 0.03 -0.04 2.88 2.92 1xfjA1 ASN 40 HB3 0.01 -0.02 0.11 -0.04 2.79 2.85 1xfjA1 ASN 40 HD21 -0.35 0.02 -0.05 -0.04 7.03 6.61 1xfjA1 ASN 40 HD22 -0.36 -0.03 -0.05 -0.04 7.74 7.25 1xfjA1 VAL 41 H 0.08 0.54 0.24 -0.55 8.24 8.55 1xfjA1 VAL 41 HA 0.00 0.24 0.81 -0.75 4.13 4.43 1xfjA1 VAL 41 HB 0.02 -0.01 0.04 -0.04 2.12 2.13 1xfjA1 VAL 41 HG13 0.01 0.04 -0.23 -0.04 0.97 0.74 1xfjA1 VAL 41 HG23 0.08 0.07 -0.31 -0.04 0.95 0.75 1xfjA1 GLY 42 H -0.04 -0.03 -0.12 -0.55 8.43 7.69 1xfjA1 GLY 42 HA2 -0.02 0.11 0.41 -0.51 4.01 4.00 1xfjA1 GLY 42 HA3 -0.06 -0.02 0.31 -0.51 4.01 3.73 1xfjA1 ARG 43 H -0.00 0.33 0.24 -0.55 8.46 8.47 1xfjA1 ARG 43 HA -0.03 0.08 0.39 -0.75 4.34 4.01 1xfjA1 ARG 43 HB2 0.02 0.01 0.10 -0.04 1.90 1.99 1xfjA1 ARG 43 HB3 0.01 0.02 0.03 -0.04 1.80 1.81 1xfjA1 ARG 43 HG2 -0.00 -0.05 -0.01 -0.04 1.67 1.56 1xfjA1 ARG 43 HG3 0.01 0.09 -0.02 -0.04 1.67 1.70 1xfjA1 ARG 43 HD2 0.04 0.06 -0.03 -0.04 3.22 3.24 1xfjA1 ARG 43 HD3 0.02 0.01 -0.03 -0.04 3.22 3.18 1xfjA1 GLY 44 H -0.01 -0.01 -0.29 -0.55 8.43 7.57 1xfjA1 GLY 44 HA2 0.02 0.21 0.66 -0.51 4.01 4.38 1xfjA1 GLY 44 HA3 0.03 -0.03 0.27 -0.51 4.01 3.78 1xfjA1 SER 45 H -0.08 0.29 -0.51 -0.55 8.46 7.61 1xfjA1 SER 45 HA -0.10 0.12 0.53 -0.75 4.49 4.29 1xfjA1 SER 45 HB2 -0.13 -0.10 0.12 -0.04 3.95 3.80 1xfjA1 SER 45 HB3 -0.14 -0.05 0.07 -0.04 3.93 3.78 1xfjA1 GLN 46 H -0.04 0.06 0.07 -0.55 8.47 8.02 1xfjA1 GLN 46 HA -0.05 0.28 0.72 -0.75 4.36 4.55 1xfjA1 GLN 46 HB2 0.11 -0.08 0.04 -0.04 2.15 2.18 1xfjA1 GLN 46 HB3 0.05 -0.00 0.14 -0.04 2.02 2.16 1xfjA1 GLN 46 HG2 0.00 0.05 -0.02 -0.04 2.40 2.40 1xfjA1 GLN 46 HG3 -0.01 0.00 -0.13 -0.04 2.39 2.22 1xfjA1 GLN 46 HE21 0.02 -0.00 0.00 -0.04 6.97 6.95 1xfjA1 GLN 46 HE22 0.02 0.00 0.00 -0.04 7.69 7.67 1xfjA1 ASP 47 H -0.45 0.02 -0.42 -0.55 8.40 7.00 1xfjA1 ASP 47 HA -0.51 0.05 0.41 -0.75 4.63 3.82 1xfjA1 ASP 47 HB2 -1.78 -0.06 -0.02 -0.04 2.71 0.82 1xfjA1 ASP 47 HB3 -0.51 0.12 -0.14 -0.04 2.70 2.13 1xfjA1 GLU 48 H -0.14 0.04 0.11 -0.55 8.60 8.07 1xfjA1 GLU 48 HA -0.06 0.21 0.50 -0.75 4.29 4.19 1xfjA1 GLU 48 HB2 -0.04 -0.07 0.19 -0.04 2.09 2.13 1xfjA1 GLU 48 HB3 -0.03 -0.08 0.05 -0.04 1.99 1.89 1xfjA1 GLU 48 HG2 -0.01 0.00 0.08 -0.04 2.34 2.37 1xfjA1 GLU 48 HG3 -0.00 0.02 0.06 -0.04 2.34 2.37 1xfjA1 PRO 49 HA -0.06 0.13 0.33 -0.51 4.44 4.33 1xfjA1 PRO 49 HB2 -0.03 -0.04 0.07 -0.04 2.28 2.24 1xfjA1 PRO 49 HB3 -0.03 0.10 0.08 -0.04 2.02 2.13 1xfjA1 PRO 49 HG2 -0.03 0.04 0.09 -0.04 2.03 2.09 1xfjA1 PRO 49 HG3 -0.05 0.19 0.10 -0.04 2.03 2.23 1xfjA1 PRO 49 HD2 -0.03 0.01 0.21 -0.04 3.68 3.83 1xfjA1 PRO 49 HD3 -0.05 0.29 0.30 -0.04 3.65 4.15 1xfjA1 ALA 50 H -0.03 0.13 -0.18 -0.55 8.40 7.78 1xfjA1 ALA 50 HA -0.01 0.12 0.39 -0.75 4.34 4.07 1xfjA1 ALA 50 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1xfjA1 ASP 51 H -0.03 0.13 -0.28 -0.55 8.40 7.67 1xfjA1 ASP 51 HA -0.00 0.08 0.44 -0.75 4.63 4.39 1xfjA1 ASP 51 HB2 -0.04 0.09 0.12 -0.04 2.71 2.84 1xfjA1 ASP 51 HB3 -0.01 -0.03 -0.06 -0.04 2.70 2.56 1xfjA1 VAL 52 H -0.06 0.46 -0.17 -0.55 8.24 7.92 1xfjA1 VAL 52 HA -0.03 0.23 0.40 -0.75 4.13 3.97 1xfjA1 VAL 52 HB -0.05 0.13 0.03 -0.04 2.12 2.19 1xfjA1 VAL 52 HG13 -0.03 -0.03 -0.48 -0.04 0.97 0.39 1xfjA1 VAL 52 HG23 -0.13 0.04 -0.22 -0.04 0.95 0.60 1xfjA1 GLU 53 H -0.02 0.50 -0.22 -0.55 8.60 8.32 1xfjA1 GLU 53 HA -0.00 0.06 0.42 -0.75 4.29 4.01 1xfjA1 GLU 53 HB2 -0.01 0.08 0.14 -0.04 2.09 2.26 1xfjA1 GLU 53 HB3 0.00 -0.04 0.00 -0.04 1.99 1.91 1xfjA1 GLU 53 HG2 -0.01 0.17 0.03 -0.04 2.34 2.49 1xfjA1 GLU 53 HG3 -0.00 -0.06 -0.02 -0.04 2.34 2.22 1xfjA1 GLU 54 H -0.00 0.41 -0.24 -0.55 8.60 8.22 1xfjA1 GLU 54 HA 0.01 0.02 0.46 -0.75 4.29 4.02 1xfjA1 GLU 54 HB2 0.01 -0.01 0.11 -0.04 2.09 2.16 1xfjA1 GLU 54 HB3 0.00 0.08 0.22 -0.04 1.99 2.26 1xfjA1 GLU 54 HG2 0.01 -0.04 -0.03 -0.04 2.34 2.24 1xfjA1 GLU 54 HG3 0.01 0.01 -0.27 -0.04 2.34 2.05 1xfjA1 ASN 55 H -0.00 0.59 -0.11 -0.55 8.53 8.47 1xfjA1 ASN 55 HA -0.00 0.01 0.40 -0.75 4.76 4.42 1xfjA1 ASN 55 HB2 0.00 0.26 0.10 -0.04 2.88 3.20 1xfjA1 ASN 55 HB3 0.01 -0.04 -0.18 -0.04 2.79 2.54 1xfjA1 ASN 55 HD21 0.04 -0.21 0.14 -0.04 7.03 6.95 1xfjA1 ASN 55 HD22 0.01 0.44 0.11 -0.04 7.74 8.27 1xfjA1 ARG 56 H -0.01 0.56 -0.16 -0.55 8.46 8.30 1xfjA1 ARG 56 HA -0.03 0.02 0.35 -0.75 4.34 3.92 1xfjA1 ARG 56 HB2 0.00 0.10 0.15 -0.04 1.90 2.11 1xfjA1 ARG 56 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 1xfjA1 ARG 56 HG2 0.00 -0.04 0.01 -0.04 1.67 1.60 1xfjA1 ARG 56 HG3 -0.00 0.09 0.06 -0.04 1.67 1.77 1xfjA1 ARG 56 HD2 0.02 0.03 -0.02 -0.04 3.22 3.20 1xfjA1 ARG 56 HD3 0.01 -0.05 -0.09 -0.04 3.22 3.04 1xfjA1 ALA 57 H 0.00 0.49 -0.28 -0.55 8.40 8.06 1xfjA1 ALA 57 HA 0.02 -0.03 0.39 -0.75 4.34 3.96 1xfjA1 ALA 57 HB3 0.02 0.03 0.11 -0.04 1.41 1.52 1xfjA1 ARG 58 H 0.00 0.51 -0.21 -0.55 8.46 8.21 1xfjA1 ARG 58 HA 0.04 0.01 0.39 -0.75 4.34 4.03 1xfjA1 ARG 58 HB2 -0.02 0.14 0.13 -0.04 1.90 2.10 1xfjA1 ARG 58 HB3 0.02 -0.01 0.01 -0.04 1.80 1.78 1xfjA1 ARG 58 HG2 0.03 -0.08 0.02 -0.04 1.67 1.60 1xfjA1 ARG 58 HG3 0.01 0.35 0.10 -0.04 1.67 2.08 1xfjA1 ARG 58 HD2 0.02 -0.12 -0.01 -0.04 3.22 3.07 1xfjA1 ARG 58 HD3 0.03 0.13 0.04 -0.04 3.22 3.38 1xfjA1 ILE 59 H -0.07 0.45 -0.25 -0.55 8.25 7.84 1xfjA1 ILE 59 HA -0.22 0.05 0.38 -0.75 4.18 3.63 1xfjA1 ILE 59 HB -0.14 0.10 0.07 -0.04 1.89 1.89 1xfjA1 ILE 59 HG12 -1.34 -0.01 -0.04 -0.04 1.49 0.07 1xfjA1 ILE 59 HG13 -0.35 0.10 -0.01 -0.04 1.21 0.90 1xfjA1 ILE 59 HG23 -0.22 -0.02 -0.25 -0.04 0.93 0.40 1xfjA1 ILE 59 HD13 -0.36 -0.02 -0.09 -0.04 0.88 0.37 1xfjA1 ALA 60 H 0.06 0.56 -0.22 -0.55 8.40 8.26 1xfjA1 ALA 60 HA 0.26 0.01 0.19 -0.75 4.34 4.06 1xfjA1 ALA 60 HB3 0.06 0.02 -0.28 -0.04 1.41 1.18 1xfjA1 ARG 61 H 0.11 0.55 -0.34 -0.55 8.46 8.22 1xfjA1 ARG 61 HA 0.08 0.16 0.42 -0.75 4.34 4.25 1xfjA1 ARG 61 HB2 0.06 0.02 0.10 -0.04 1.90 2.04 1xfjA1 ARG 61 HB3 0.09 0.12 0.09 -0.04 1.80 2.06 1xfjA1 ARG 61 HG2 0.04 -0.07 -0.02 -0.04 1.67 1.58 1xfjA1 ARG 61 HG3 0.04 0.00 -0.08 -0.04 1.67 1.60 1xfjA1 ARG 61 HD2 0.04 0.09 0.05 -0.04 3.22 3.36 1xfjA1 ARG 61 HD3 0.03 -0.05 0.00 -0.04 3.22 3.17 1xfjA1 TRP 62 H 0.29 0.40 -0.33 -0.55 7.97 7.78 1xfjA1 TRP 62 HA -0.03 0.01 0.40 -0.75 4.62 4.25 1xfjA1 TRP 62 HB2 -0.01 -0.00 0.12 -0.04 3.23 3.30 1xfjA1 TRP 62 HB3 -0.09 0.17 0.08 -0.04 3.23 3.35 1xfjA1 TRP 62 HD1 0.00 -0.09 0.05 -0.04 7.22 7.14 1xfjA1 TRP 62 HE1 -0.08 0.05 -0.04 -0.04 10.20 10.09 1xfjA1 TRP 62 HE3 -1.59 0.06 -0.37 -0.04 7.59 5.65 1xfjA1 TRP 62 HZ2 -0.24 -0.04 -0.06 -0.04 7.44 7.06 1xfjA1 TRP 62 HZ3 -0.97 -0.06 -0.36 -0.04 7.13 5.70 1xfjA1 TRP 62 HH2 -0.38 0.18 -0.02 -0.04 7.19 6.93 1xfjA1 PHE 63 H 0.42 0.34 -0.43 -0.55 8.34 8.11 1xfjA1 PHE 63 HA -0.06 0.06 0.39 -0.75 4.62 4.26 1xfjA1 PHE 63 HB2 0.15 0.13 -0.01 -0.04 3.15 3.38 1xfjA1 PHE 63 HB3 0.09 -0.05 -0.09 -0.04 3.06 2.97 1xfjA1 PHE 63 HD2 0.23 0.08 -0.19 -0.04 7.28 7.35 1xfjA1 PHE 63 HE2 0.36 -0.00 -0.40 -0.04 7.38 7.29 1xfjA1 PHE 63 HZ 0.21 0.02 -0.30 -0.04 7.32 7.22 1xfjA1 GLY 64 H 0.08 0.33 -0.58 -0.55 8.43 7.71 1xfjA1 GLY 64 HA2 -0.01 0.04 0.27 -0.51 4.01 3.80 1xfjA1 GLY 64 HA3 -0.01 0.05 0.59 -0.51 4.01 4.13 1xfjA1 GLY 65 H 0.13 0.47 -0.09 -0.55 8.43 8.39 1xfjA1 GLY 65 HA2 0.03 0.17 0.86 -0.51 4.01 4.55 1xfjA1 GLY 65 HA3 0.04 0.01 0.24 -0.51 4.01 3.80 1xfjA1 GLY 66 H 0.01 0.09 0.13 -0.55 8.43 8.12 1xfjA1 GLY 66 HA2 0.03 0.30 0.83 -0.51 4.01 4.66 1xfjA1 GLY 66 HA3 0.01 -0.02 0.30 -0.51 4.01 3.79 1xfjA1 PRO 67 HA 0.01 0.13 0.34 -0.51 4.44 4.42 1xfjA1 PRO 67 HB2 0.01 0.07 -0.02 -0.04 2.28 2.31 1xfjA1 PRO 67 HB3 0.02 0.05 0.08 -0.04 2.02 2.12 1xfjA1 PRO 67 HG2 0.01 -0.04 0.06 -0.04 2.03 2.02 1xfjA1 PRO 67 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1xfjA1 PRO 67 HD2 0.01 0.08 0.21 -0.04 3.68 3.95 1xfjA1 PRO 67 HD3 0.02 0.19 0.19 -0.04 3.65 4.00 1xfjA1 GLU 68 H 0.00 0.04 -0.32 -0.55 8.60 7.78 1xfjA1 GLU 68 HA 0.00 0.10 0.49 -0.75 4.29 4.13 1xfjA1 GLU 68 HB2 -0.01 -0.01 0.04 -0.04 2.09 2.07 1xfjA1 GLU 68 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.93 1xfjA1 GLU 68 HG2 0.01 -0.01 0.03 -0.04 2.34 2.33 1xfjA1 GLU 68 HG3 0.01 -0.02 0.02 -0.04 2.34 2.31 1xfjA1 ASP 69 H -0.03 0.20 -0.20 -0.55 8.40 7.83 1xfjA1 ASP 69 HA -0.11 0.02 0.37 -0.75 4.63 4.15 1xfjA1 ASP 69 HB2 -0.03 0.07 0.07 -0.04 2.71 2.78 1xfjA1 ASP 69 HB3 -0.07 0.34 0.20 -0.04 2.70 3.12 1xfjA1 LEU 70 H -0.05 0.29 -0.63 -0.55 8.37 7.43 1xfjA1 LEU 70 HA -0.12 0.15 0.79 -0.75 4.35 4.41 1xfjA1 LEU 70 HB2 -0.01 -0.05 -0.04 -0.04 1.64 1.49 1xfjA1 LEU 70 HB3 -0.01 0.11 0.11 -0.04 1.64 1.81 1xfjA1 LEU 70 HG 0.00 -0.03 -0.27 -0.04 1.64 1.30 1xfjA1 LEU 70 HD13 -0.04 0.02 -0.14 -0.04 0.93 0.72 1xfjA1 LEU 70 HD23 0.01 -0.01 -0.08 -0.04 0.89 0.77 1xfjA1 ASN 71 H -0.17 0.67 0.28 -0.55 8.53 8.76 1xfjA1 ASN 71 HA -0.09 0.14 0.95 -0.75 4.76 5.00 1xfjA1 ASN 71 HB2 -0.49 0.04 0.16 -0.04 2.88 2.56 1xfjA1 ASN 71 HB3 -1.57 -0.05 -0.00 -0.04 2.79 1.12 1xfjA1 ASN 71 HD21 -1.07 0.27 0.06 -0.04 7.03 6.25 1xfjA1 ASN 71 HD22 -3.19 -0.06 -0.00 -0.04 7.74 4.45 1xfjA1 VAL 72 H 0.30 0.34 0.11 -0.55 8.24 8.45 1xfjA1 VAL 72 HA 0.18 0.23 0.90 -0.75 4.13 4.68 1xfjA1 VAL 72 HB 0.11 0.01 -0.01 -0.04 2.12 2.19 1xfjA1 VAL 72 HG13 0.06 0.04 -0.12 -0.04 0.97 0.92 1xfjA1 VAL 72 HG23 0.05 -0.02 -0.32 -0.04 0.95 0.63 1xfjA1 CYS 73 H 0.15 0.11 0.04 -0.55 8.50 8.25 1xfjA1 CYS 73 HA 0.06 0.20 0.51 -0.75 4.58 4.59 1xfjA1 CYS 73 HB2 0.04 -0.08 -0.19 -0.04 2.97 2.70 1xfjA1 CYS 73 HB3 0.02 0.08 -0.09 -0.04 2.97 2.94 1xfjA1 TYR 74 H 0.10 0.69 -0.09 -0.55 8.29 8.44 1xfjA1 TYR 74 HA -0.03 0.04 0.57 -0.75 4.56 4.39 1xfjA1 TYR 74 HB2 -0.05 0.15 0.04 -0.04 3.06 3.16 1xfjA1 TYR 74 HB3 -0.05 -0.08 -0.02 -0.04 2.98 2.79 1xfjA1 TYR 74 HD2 -0.03 -0.05 0.02 -0.04 7.15 7.05 1xfjA1 TYR 74 HE2 -0.01 -0.02 -0.01 -0.04 6.85 6.77 1xfjA1 GLN 75 H -0.15 0.21 -0.01 -0.55 8.47 7.97 1xfjA1 GLN 75 HA -0.11 0.35 0.68 -0.75 4.36 4.53 1xfjA1 GLN 75 HB2 -0.32 -0.03 0.12 -0.04 2.15 1.88 1xfjA1 GLN 75 HB3 -0.27 -0.14 0.13 -0.04 2.02 1.70 1xfjA1 GLN 75 HG2 -0.09 0.08 -0.01 -0.04 2.40 2.34 1xfjA1 GLN 75 HG3 -0.13 0.18 0.02 -0.04 2.39 2.42 1xfjA1 GLN 75 HE21 -0.08 -0.18 0.09 -0.04 6.97 6.76 1xfjA1 GLN 75 HE22 -0.03 0.08 0.04 -0.04 7.69 7.74 1xfjA1 ILE 76 H -0.08 0.08 0.16 -0.55 8.25 7.86 1xfjA1 ILE 76 HA -0.08 0.26 0.87 -0.75 4.18 4.47 1xfjA1 ILE 76 HB -0.02 0.02 0.15 -0.04 1.89 2.00 1xfjA1 ILE 76 HG12 -0.04 0.02 0.08 -0.04 1.49 1.51 1xfjA1 ILE 76 HG13 -0.01 -0.14 -0.15 -0.04 1.21 0.87 1xfjA1 ILE 76 HG23 -0.19 0.06 -0.18 -0.04 0.93 0.58 1xfjA1 ILE 76 HD13 0.02 0.02 -0.03 -0.04 0.88 0.85 1xfjA1 HIS 77 H -0.10 0.11 0.01 -0.55 8.41 7.88 1xfjA1 HIS 77 HA -0.04 0.01 0.35 -0.75 4.63 4.20 1xfjA1 HIS 77 HB2 -0.12 0.28 -0.12 -0.04 3.26 3.26 1xfjA1 HIS 77 HB3 -0.24 -0.12 0.23 -0.04 3.20 3.02 1xfjA1 HIS 77 HD2 -0.26 -0.26 0.07 -0.04 6.97 6.48 1xfjA1 HIS 77 HE1 0.10 0.07 -0.05 -0.04 7.75 7.83 1xfjA1 SER 78 H -0.01 -0.08 -0.22 -0.55 8.46 7.61 1xfjA1 SER 78 HA -0.03 0.26 0.61 -0.75 4.49 4.58 1xfjA1 SER 78 HB2 -0.01 -0.03 0.13 -0.04 3.95 4.00 1xfjA1 SER 78 HB3 -0.01 0.13 -0.06 -0.04 3.93 3.95 1xfjA1 THR 79 H -0.01 0.19 0.05 -0.55 8.28 7.97 1xfjA1 THR 79 HA -0.00 0.15 0.70 -0.75 4.39 4.49 1xfjA1 THR 79 HB -0.00 0.09 -0.19 -0.04 4.32 4.18 1xfjA1 THR 79 HG23 -0.02 0.05 -0.39 -0.04 1.22 0.82 1xfjA1 ILE 80 H 0.00 -0.08 -0.14 -0.55 8.25 7.48 1xfjA1 ILE 80 HA 0.01 0.17 0.52 -0.75 4.18 4.13 1xfjA1 ILE 80 HB 0.01 -0.19 0.12 -0.04 1.89 1.78 1xfjA1 ILE 80 HG12 0.00 0.12 -0.02 -0.04 1.49 1.54 1xfjA1 ILE 80 HG13 -0.00 -0.21 0.02 -0.04 1.21 0.98 1xfjA1 ILE 80 HG23 0.00 0.05 -0.17 -0.04 0.93 0.78 1xfjA1 ILE 80 HD13 0.00 0.02 -0.06 -0.04 0.88 0.80 1xfjA1 ALA 81 H 0.02 0.26 0.15 -0.55 8.40 8.29 1xfjA1 ALA 81 HA 0.05 0.11 0.86 -0.75 4.34 4.61 1xfjA1 ALA 81 HB3 0.04 0.02 -0.13 -0.04 1.41 1.30 1xfjA1 ILE 82 H 0.09 0.65 0.29 -0.55 8.25 8.73 1xfjA1 ILE 82 HA 0.07 0.12 0.85 -0.75 4.18 4.46 1xfjA1 ILE 82 HB 0.19 0.02 0.08 -0.04 1.89 2.14 1xfjA1 ILE 82 HG12 0.02 -0.12 -0.11 -0.04 1.49 1.24 1xfjA1 ILE 82 HG13 -0.08 0.06 -0.13 -0.04 1.21 1.01 1xfjA1 ILE 82 HG23 0.06 0.03 -0.09 -0.04 0.93 0.88 1xfjA1 ILE 82 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 1xfjA1 VAL 83 H 0.12 0.13 0.20 -0.55 8.24 8.14 1xfjA1 VAL 83 HA 0.11 0.27 0.90 -0.75 4.13 4.65 1xfjA1 VAL 83 HB 0.09 -0.06 0.14 -0.04 2.12 2.25 1xfjA1 VAL 83 HG13 0.06 -0.01 -0.18 -0.04 0.97 0.80 1xfjA1 VAL 83 HG23 0.05 0.01 -0.05 -0.04 0.95 0.92 1xfjA1 ALA 84 H 0.05 0.89 0.39 -0.55 8.40 9.19 1xfjA1 ALA 84 HA 0.18 0.10 0.95 -0.75 4.34 4.82 1xfjA1 ALA 84 HB3 -0.48 0.03 0.01 -0.04 1.41 0.93 1xfjA1 ASP 85 H 0.04 0.19 0.10 -0.55 8.40 8.18 1xfjA1 ASP 85 HA -0.04 0.16 0.94 -0.75 4.63 4.93 1xfjA1 ASP 85 HB2 0.00 0.02 0.18 -0.04 2.71 2.87 1xfjA1 ASP 85 HB3 0.02 0.00 0.01 -0.04 2.70 2.68 1xfjA1 GLY 86 H -0.18 0.23 -0.03 -0.55 8.43 7.90 1xfjA1 GLY 86 HA2 -0.10 0.11 0.34 -0.51 4.01 3.84 1xfjA1 GLY 86 HA3 -0.05 0.05 0.34 -0.51 4.01 3.84 1xfjA1 SER 87 H -0.08 0.07 0.09 -0.55 8.46 8.00 1xfjA1 SER 87 HA -0.25 0.23 0.50 -0.75 4.49 4.21 1xfjA1 SER 87 HB2 -0.02 -0.06 0.18 -0.04 3.95 4.01 1xfjA1 SER 87 HB3 -0.07 0.00 -0.07 -0.04 3.93 3.75 1xfjA1 TRP 88 H 0.01 0.35 0.23 -0.55 7.97 8.01 1xfjA1 TRP 88 HA -0.00 0.15 0.82 -0.75 4.62 4.84 1xfjA1 TRP 88 HB2 -0.00 0.17 0.09 -0.04 3.23 3.44 1xfjA1 TRP 88 HB3 -0.00 -0.09 0.13 -0.04 3.23 3.22 1xfjA1 TRP 88 HD1 -0.00 0.04 -0.15 -0.04 7.22 7.07 1xfjA1 TRP 88 HE1 -0.00 -0.02 0.01 -0.04 10.20 10.15 1xfjA1 TRP 88 HE3 0.00 0.13 0.02 -0.04 7.59 7.69 1xfjA1 TRP 88 HZ2 0.00 0.09 -0.29 -0.04 7.44 7.20 1xfjA1 TRP 88 HZ3 0.01 -0.06 -0.45 -0.04 7.13 6.58 1xfjA1 TRP 88 HH2 0.01 -0.01 -0.18 -0.04 7.19 6.96 1xfjA1 GLY 89 H 0.10 0.10 0.01 -0.55 8.43 8.08 1xfjA1 GLY 89 HA2 0.06 0.00 0.33 -0.51 4.01 3.89 1xfjA1 GLY 89 HA3 0.08 -0.01 0.48 -0.51 4.01 4.05 1xfjA1 ASP 90 H 0.05 0.11 0.22 -0.55 8.40 8.23 1xfjA1 ASP 90 HA 0.06 0.24 0.79 -0.75 4.63 4.96 1xfjA1 ASP 90 HB2 0.02 0.00 0.15 -0.04 2.71 2.84 1xfjA1 ASP 90 HB3 0.02 -0.03 0.01 -0.04 2.70 2.66 1xfjA1 ALA 91 H 0.10 0.43 -0.13 -0.55 8.40 8.26 1xfjA1 ALA 91 HA -0.02 -0.00 0.56 -0.75 4.34 4.13 1xfjA1 ALA 91 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.46 1xfjA1 ARG 92 H -0.07 0.09 0.05 -0.55 8.46 7.97 1xfjA1 ARG 92 HA 0.01 0.39 0.88 -0.75 4.34 4.86 1xfjA1 ARG 92 HB2 -0.03 -0.08 0.14 -0.04 1.90 1.89 1xfjA1 ARG 92 HB3 0.08 -0.05 -0.09 -0.04 1.80 1.70 1xfjA1 ARG 92 HG2 0.08 0.19 -0.18 -0.04 1.67 1.71 1xfjA1 ARG 92 HG3 0.03 0.09 -0.32 -0.04 1.67 1.42 1xfjA1 ARG 92 HD2 0.10 -0.04 -0.10 -0.04 3.22 3.14 1xfjA1 ARG 92 HD3 0.05 -0.02 -0.08 -0.04 3.22 3.12 1xfjA1 PRO 93 HA -0.20 0.00 0.50 -0.51 4.44 4.24 1xfjA1 PRO 93 HB2 -0.40 0.09 -0.04 -0.04 2.28 1.90 1xfjA1 PRO 93 HB3 -0.52 0.01 0.06 -0.04 2.02 1.52 1xfjA1 PRO 93 HG2 -0.78 -0.02 -0.08 -0.04 2.03 1.11 1xfjA1 PRO 93 HG3 -2.05 0.07 -0.05 -0.04 2.03 -0.04 1xfjA1 PRO 93 HD2 -0.35 0.29 0.05 -0.04 3.68 3.63 1xfjA1 PRO 93 HD3 -0.62 0.09 -0.20 -0.04 3.65 2.88 1xfjA1 GLU 94 H -0.07 0.07 0.21 -0.55 8.60 8.27 1xfjA1 GLU 94 HA 0.13 0.24 0.62 -0.75 4.29 4.53 1xfjA1 GLU 94 HB2 0.01 -0.03 0.14 -0.04 2.09 2.17 1xfjA1 GLU 94 HB3 0.08 -0.03 0.07 -0.04 1.99 2.07 1xfjA1 GLU 94 HG2 0.14 -0.01 0.06 -0.04 2.34 2.49 1xfjA1 GLU 94 HG3 0.22 0.07 0.10 -0.04 2.34 2.70 1xfjA1 GLY 95 H 0.01 0.49 0.30 -0.55 8.43 8.68 1xfjA1 GLY 95 HA2 0.01 -0.08 0.34 -0.51 4.01 3.77 1xfjA1 GLY 95 HA3 0.01 0.19 0.47 -0.51 4.01 4.17 1xfjA1 ASP 96 H 0.03 0.76 0.26 -0.55 8.40 8.90 1xfjA1 ASP 96 HA 0.05 0.15 0.89 -0.75 4.63 4.97 1xfjA1 ASP 96 HB2 0.02 0.10 -0.03 -0.04 2.71 2.76 1xfjA1 ASP 96 HB3 0.08 0.12 0.32 -0.04 2.70 3.17 1xfjA1 ALA 97 H 0.07 0.24 0.19 -0.55 8.40 8.36 1xfjA1 ALA 97 HA 0.08 0.29 0.80 -0.75 4.34 4.76 1xfjA1 ALA 97 HB3 0.05 0.00 -0.05 -0.04 1.41 1.38 1xfjA1 VAL 98 H 0.08 0.68 0.35 -0.55 8.24 8.80 1xfjA1 VAL 98 HA 0.19 0.27 1.06 -0.75 4.13 4.89 1xfjA1 VAL 98 HB 0.06 -0.08 0.25 -0.04 2.12 2.30 1xfjA1 VAL 98 HG13 -0.00 0.03 -0.07 -0.04 0.97 0.89 1xfjA1 VAL 98 HG23 0.26 0.03 -0.12 -0.04 0.95 1.07 1xfjA1 VAL 99 H 0.10 0.76 0.41 -0.55 8.24 8.96 1xfjA1 VAL 99 HA 0.02 0.27 1.17 -0.75 4.13 4.84 1xfjA1 VAL 99 HB 0.05 -0.06 -0.03 -0.04 2.12 2.04 1xfjA1 VAL 99 HG13 0.02 0.03 -0.11 -0.04 0.97 0.87 1xfjA1 VAL 99 HG23 0.04 -0.02 -0.22 -0.04 0.95 0.72 1xfjA1 SER 100 H -0.00 0.72 0.38 -0.55 8.46 9.01 1xfjA1 SER 100 HA -0.01 0.04 0.72 -0.75 4.49 4.49 1xfjA1 SER 100 HB2 -0.08 0.05 -0.10 -0.04 3.95 3.78 1xfjA1 SER 100 HB3 -0.06 -0.00 -0.01 -0.04 3.93 3.81 1xfjA1 LYS 101 H -0.02 0.15 0.24 -0.55 8.42 8.23 1xfjA1 LYS 101 HA -0.01 0.29 0.93 -0.75 4.32 4.78 1xfjA1 LYS 101 HB2 -0.00 0.17 0.24 -0.04 1.87 2.24 1xfjA1 LYS 101 HB3 0.00 -0.05 0.01 -0.04 1.79 1.70 1xfjA1 LYS 101 HG2 -0.00 -0.11 0.03 -0.04 1.46 1.34 1xfjA1 LYS 101 HG3 -0.01 0.01 -0.15 -0.04 1.46 1.28 1xfjA1 LYS 101 HD2 0.00 0.07 0.07 -0.04 1.69 1.79 1xfjA1 LYS 101 HD3 0.01 0.03 0.05 -0.04 1.68 1.73 1xfjA1 LYS 101 HE2 0.01 -0.06 0.01 -0.04 2.99 2.90 1xfjA1 LYS 101 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1xfjA1 THR 102 H -0.04 0.02 0.12 -0.55 8.28 7.84 1xfjA1 THR 102 HA -0.02 0.26 0.95 -0.75 4.39 4.82 1xfjA1 THR 102 HB -0.06 -0.04 0.16 -0.04 4.32 4.33 1xfjA1 THR 102 HG23 -0.04 0.10 -0.06 -0.04 1.22 1.18 1xfjA1 PRO 103 HA -0.03 0.23 0.52 -0.51 4.44 4.66 1xfjA1 PRO 103 HB2 -0.02 -0.09 0.08 -0.04 2.28 2.21 1xfjA1 PRO 103 HB3 -0.01 0.20 0.04 -0.04 2.02 2.21 1xfjA1 PRO 103 HG2 -0.01 -0.03 0.10 -0.04 2.03 2.05 1xfjA1 PRO 103 HG3 -0.01 0.11 0.05 -0.04 2.03 2.14 1xfjA1 PRO 103 HD2 -0.02 0.01 0.27 -0.04 3.68 3.90 1xfjA1 PRO 103 HD3 -0.02 0.37 0.38 -0.04 3.65 4.34 1xfjA1 GLY 104 H -0.03 0.70 0.30 -0.55 8.43 8.85 1xfjA1 GLY 104 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.77 1xfjA1 GLY 104 HA3 -0.04 0.09 0.67 -0.51 4.01 4.22 1xfjA1 VAL 105 H -0.08 0.42 -0.43 -0.55 8.24 7.60 1xfjA1 VAL 105 HA -0.16 0.06 0.50 -0.75 4.13 3.77 1xfjA1 VAL 105 HB -0.12 0.10 0.10 -0.04 2.12 2.16 1xfjA1 VAL 105 HG13 -0.26 0.00 -0.29 -0.04 0.97 0.38 1xfjA1 VAL 105 HG23 -0.15 -0.01 -0.27 -0.04 0.95 0.48 1xfjA1 ILE 106 H -0.20 0.71 0.31 -0.55 8.25 8.52 1xfjA1 ILE 106 HA -0.28 0.18 0.81 -0.75 4.18 4.14 1xfjA1 ILE 106 HB -0.22 -0.05 0.14 -0.04 1.89 1.72 1xfjA1 ILE 106 HG12 -0.41 -0.00 -0.24 -0.04 1.49 0.79 1xfjA1 ILE 106 HG13 -0.17 0.17 -0.16 -0.04 1.21 1.00 1xfjA1 ILE 106 HG23 -0.65 -0.02 -0.31 -0.04 0.93 -0.08 1xfjA1 ILE 106 HD13 -0.06 -0.04 -0.22 -0.04 0.88 0.52 1xfjA1 CYS 107 H -0.16 0.63 0.29 -0.55 8.50 8.71 1xfjA1 CYS 107 HA -0.12 0.11 0.74 -0.75 4.58 4.56 1xfjA1 CYS 107 HB2 -0.05 -0.04 0.14 -0.04 2.97 2.99 1xfjA1 CYS 107 HB3 -0.02 0.02 0.11 -0.04 2.97 3.04 1xfjA1 GLY 108 H -0.01 0.60 0.41 -0.55 8.43 8.89 1xfjA1 GLY 108 HA2 0.04 0.31 1.22 -0.51 4.01 5.07 1xfjA1 GLY 108 HA3 0.03 -0.03 0.26 -0.51 4.01 3.77 1xfjA1 ALA 109 H 0.10 0.69 0.31 -0.55 8.40 8.95 1xfjA1 ALA 109 HA 0.06 0.13 0.58 -0.75 4.34 4.36 1xfjA1 ALA 109 HB3 0.12 -0.01 -0.22 -0.04 1.41 1.27 1xfjA1 ALA 111 HA 0.13 -0.16 0.23 -0.75 4.34 3.79 1xfjA1 ALA 111 HB3 0.18 -0.02 -0.09 -0.04 1.41 1.43 1xfjA1 ALA 112 H 0.13 -0.09 -0.01 -0.55 8.40 7.89 1xfjA1 ALA 112 HA 0.19 0.28 0.47 -0.75 4.34 4.53 1xfjA1 ALA 112 HB3 0.16 0.01 -0.03 -0.04 1.41 1.51 1xfjA1 ASP 113 H 0.05 0.45 0.01 -0.55 8.40 8.36 1xfjA1 ASP 113 HA -0.04 -0.06 0.37 -0.75 4.63 4.15 1xfjA1 ASP 113 HB2 -0.07 0.11 0.29 -0.04 2.71 3.01 1xfjA1 ASP 113 HB3 -0.15 0.01 0.11 -0.04 2.70 2.63 1xfjA1 CYS 114 H 0.08 -0.02 -0.01 -0.55 8.50 8.00 1xfjA1 CYS 114 HA 0.05 0.05 0.51 -0.75 4.58 4.43 1xfjA1 CYS 114 HB2 0.23 0.02 0.00 -0.04 2.97 3.19 1xfjA1 CYS 114 HB3 -0.02 0.05 -0.22 -0.04 2.97 2.75 1xfjA1 ALA 115 H 0.02 0.42 0.14 -0.55 8.40 8.43 1xfjA1 ALA 115 HA 0.02 0.33 0.75 -0.75 4.34 4.69 1xfjA1 ALA 115 HB3 -0.04 0.02 0.06 -0.04 1.41 1.40 1xfjA1 PRO 116 HA 0.16 0.24 0.80 -0.51 4.44 5.13 1xfjA1 PRO 116 HB2 0.31 0.04 0.02 -0.04 2.28 2.61 1xfjA1 PRO 116 HB3 0.21 0.06 -0.02 -0.04 2.02 2.22 1xfjA1 PRO 116 HG2 0.18 -0.20 0.15 -0.04 2.03 2.13 1xfjA1 PRO 116 HG3 0.20 0.13 0.04 -0.04 2.03 2.36 1xfjA1 PRO 116 HD2 0.04 0.11 0.08 -0.04 3.68 3.87 1xfjA1 PRO 116 HD3 0.09 0.29 0.20 -0.04 3.65 4.20 1xfjA1 VAL 117 H 0.15 0.58 0.37 -0.55 8.24 8.78 1xfjA1 VAL 117 HA 0.20 0.35 1.10 -0.75 4.13 5.02 1xfjA1 VAL 117 HB 0.07 -0.09 0.01 -0.04 2.12 2.08 1xfjA1 VAL 117 HG13 0.07 0.01 -0.30 -0.04 0.97 0.71 1xfjA1 VAL 117 HG23 0.05 0.00 -0.32 -0.04 0.95 0.64 1xfjA1 LEU 118 H 0.24 0.57 0.30 -0.55 8.37 8.93 1xfjA1 LEU 118 HA 0.06 0.32 1.09 -0.75 4.35 5.06 1xfjA1 LEU 118 HB2 0.07 -0.08 0.11 -0.04 1.64 1.70 1xfjA1 LEU 118 HB3 -0.01 0.08 0.00 -0.04 1.64 1.67 1xfjA1 LEU 118 HG 0.03 -0.08 -0.20 -0.04 1.64 1.34 1xfjA1 LEU 118 HD13 -0.59 0.01 -0.12 -0.04 0.93 0.20 1xfjA1 LEU 118 HD23 0.00 0.02 -0.24 -0.04 0.89 0.64 1xfjA1 LEU 119 H 0.03 0.70 0.38 -0.55 8.37 8.93 1xfjA1 LEU 119 HA 0.02 0.40 1.19 -0.75 4.35 5.21 1xfjA1 LEU 119 HB2 0.02 -0.03 -0.11 -0.04 1.64 1.48 1xfjA1 LEU 119 HB3 0.02 0.03 -0.04 -0.04 1.64 1.61 1xfjA1 LEU 119 HG 0.04 -0.04 -0.34 -0.04 1.64 1.26 1xfjA1 LEU 119 HD13 0.04 -0.01 -0.35 -0.04 0.93 0.57 1xfjA1 LEU 119 HD23 0.02 0.00 -0.22 -0.04 0.89 0.65 1xfjA1 VAL 120 H 0.01 0.47 0.35 -0.55 8.24 8.52 1xfjA1 VAL 120 HA 0.01 0.30 0.80 -0.75 4.13 4.48 1xfjA1 VAL 120 HB 0.00 0.05 -0.16 -0.04 2.12 1.97 1xfjA1 VAL 120 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 1xfjA1 VAL 120 HG23 0.00 0.00 -0.27 -0.04 0.95 0.65 1xfjA1 ASP 121 H 0.00 0.66 0.25 -0.55 8.40 8.77 1xfjA1 ASP 121 HA 0.00 0.38 0.90 -0.75 4.63 5.16 1xfjA1 ASP 121 HB2 0.00 0.07 0.01 -0.04 2.71 2.75 1xfjA1 ASP 121 HB3 0.00 -0.03 0.21 -0.04 2.70 2.84 1xfjA1 PRO 122 HA 0.00 0.12 0.44 -0.51 4.44 4.50 1xfjA1 PRO 122 HB2 0.00 0.04 0.05 -0.04 2.28 2.32 1xfjA1 PRO 122 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1xfjA1 PRO 122 HG2 0.00 -0.02 0.06 -0.04 2.03 2.03 1xfjA1 PRO 122 HG3 -0.00 0.05 0.07 -0.04 2.03 2.11 1xfjA1 PRO 122 HD2 0.00 0.42 0.37 -0.04 3.68 4.43 1xfjA1 PRO 122 HD3 -0.00 0.17 0.03 -0.04 3.65 3.81 1xfjA1 GLU 123 H 0.00 0.03 -0.32 -0.55 8.60 7.76 1xfjA1 GLU 123 HA 0.00 0.21 0.79 -0.75 4.29 4.54 1xfjA1 GLU 123 HB2 0.00 0.01 0.04 -0.04 2.09 2.10 1xfjA1 GLU 123 HB3 0.00 -0.06 0.09 -0.04 1.99 1.99 1xfjA1 GLU 123 HG2 0.00 -0.03 -0.03 -0.04 2.34 2.24 1xfjA1 GLU 123 HG3 0.00 0.05 -0.24 -0.04 2.34 2.11 1xfjA1 ALA 124 H 0.00 -0.02 -0.02 -0.55 8.40 7.82 1xfjA1 ALA 124 HA 0.00 0.13 0.46 -0.75 4.34 4.17 1xfjA1 ALA 124 HB3 0.00 0.01 -0.10 -0.04 1.41 1.28 1xfjA1 ARG 125 H 0.00 0.07 -0.46 -0.55 8.46 7.51 1xfjA1 ARG 125 HA 0.00 0.01 0.22 -0.75 4.34 3.82 1xfjA1 ARG 125 HB2 -0.00 0.22 0.07 -0.04 1.90 2.15 1xfjA1 ARG 125 HB3 -0.00 -0.04 0.13 -0.04 1.80 1.85 1xfjA1 ARG 125 HG2 -0.00 0.10 -0.37 -0.04 1.67 1.36 1xfjA1 ARG 125 HG3 -0.00 -0.06 -0.08 -0.04 1.67 1.49 1xfjA1 ARG 125 HD2 0.00 0.00 -0.04 -0.04 3.22 3.14 1xfjA1 ARG 125 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 1xfjA1 ILE 126 H 0.00 0.26 0.11 -0.55 8.25 8.06 1xfjA1 ILE 126 HA -0.00 0.30 0.96 -0.75 4.18 4.69 1xfjA1 ILE 126 HB 0.00 -0.17 -0.06 -0.04 1.89 1.62 1xfjA1 ILE 126 HG12 0.00 0.05 -0.16 -0.04 1.49 1.34 1xfjA1 ILE 126 HG13 0.00 0.11 -0.84 -0.04 1.21 0.44 1xfjA1 ILE 126 HG23 0.01 0.00 -0.27 -0.04 0.93 0.63 1xfjA1 ILE 126 HD13 0.01 0.02 -0.41 -0.04 0.88 0.46 1xfjA1 VAL 127 H -0.01 0.67 0.35 -0.55 8.24 8.71 1xfjA1 VAL 127 HA 0.00 0.26 1.10 -0.75 4.13 4.74 1xfjA1 VAL 127 HB -0.00 -0.01 0.06 -0.04 2.12 2.13 1xfjA1 VAL 127 HG13 0.00 -0.01 -0.28 -0.04 0.97 0.64 1xfjA1 VAL 127 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.76 1xfjA1 ALA 128 H 0.01 0.50 0.35 -0.55 8.40 8.72 1xfjA1 ALA 128 HA 0.01 0.29 0.77 -0.75 4.34 4.66 1xfjA1 ALA 128 HB3 0.03 -0.01 -0.13 -0.04 1.41 1.25 1xfjA1 ALA 129 H 0.04 0.56 0.34 -0.55 8.40 8.79 1xfjA1 ALA 129 HA 0.06 0.30 1.01 -0.75 4.34 4.95 1xfjA1 ALA 129 HB3 0.05 0.01 -0.16 -0.04 1.41 1.27 1xfjA1 ALA 130 H 0.09 0.69 0.36 -0.55 8.40 9.00 1xfjA1 ALA 130 HA 0.08 0.21 1.16 -0.75 4.34 5.04 1xfjA1 ALA 130 HB3 0.05 -0.00 -0.08 -0.04 1.41 1.34 1xfjA1 HIS 131 H 0.13 0.89 0.33 -0.55 8.41 9.22 1xfjA1 HIS 131 HA 0.03 0.12 0.78 -0.75 4.63 4.81 1xfjA1 HIS 131 HB2 -0.01 0.02 0.07 -0.04 3.26 3.31 1xfjA1 HIS 131 HB3 -0.05 0.05 0.32 -0.04 3.20 3.48 1xfjA1 HIS 131 HD2 -0.00 0.11 -0.14 -0.04 6.97 6.89 1xfjA1 HIS 131 HE1 -1.20 -0.02 -0.02 -0.04 7.75 6.46 1xfjA1 ALA 132 H -0.02 0.81 0.11 -0.55 8.40 8.74 1xfjA1 ALA 132 HA -0.15 0.11 1.07 -0.75 4.34 4.62 1xfjA1 ALA 132 HB3 0.01 0.03 0.01 -0.04 1.41 1.43 1xfjA1 GLY 133 H -0.38 0.16 0.01 -0.55 8.43 7.68 1xfjA1 GLY 133 HA2 0.06 0.08 0.70 -0.51 4.01 4.33 1xfjA1 GLY 133 HA3 0.02 0.03 0.38 -0.51 4.01 3.92 1xfjA1 TRP 134 H 0.39 0.16 0.15 -0.55 7.97 8.12 1xfjA1 TRP 134 HA 0.37 0.15 0.36 -0.75 4.62 4.75 1xfjA1 TRP 134 HB2 0.39 0.09 0.04 -0.04 3.23 3.70 1xfjA1 TRP 134 HB3 0.54 0.01 0.11 -0.04 3.23 3.85 1xfjA1 TRP 134 HD1 0.33 -0.01 0.07 -0.04 7.22 7.57 1xfjA1 TRP 134 HE1 0.12 0.05 0.02 -0.04 10.20 10.34 1xfjA1 TRP 134 HE3 -0.04 0.02 -0.38 -0.04 7.59 7.14 1xfjA1 TRP 134 HZ2 0.03 0.03 -0.01 -0.04 7.44 7.44 1xfjA1 TRP 134 HZ3 -0.22 0.07 -0.08 -0.04 7.13 6.85 1xfjA1 TRP 134 HH2 -0.06 0.05 -0.03 -0.04 7.19 7.10 1xfjA1 ARG 135 H -1.07 0.02 -0.12 -0.55 8.46 6.73 1xfjA1 ARG 135 HA -0.65 0.14 0.39 -0.75 4.34 3.46 1xfjA1 ARG 135 HB2 -1.79 -0.04 0.10 -0.04 1.90 0.13 1xfjA1 ARG 135 HB3 -0.56 -0.03 0.13 -0.04 1.80 1.29 1xfjA1 ARG 135 HG2 -0.30 0.10 -0.12 -0.04 1.67 1.31 1xfjA1 ARG 135 HG3 -0.52 -0.01 0.02 -0.04 1.67 1.11 1xfjA1 ARG 135 HD2 -0.26 0.08 0.04 -0.04 3.22 3.04 1xfjA1 ARG 135 HD3 -0.19 0.03 -0.00 -0.04 3.22 3.01 1xfjA1 GLY 136 H -0.17 -0.06 -0.15 -0.55 8.43 7.51 1xfjA1 GLY 136 HA2 -0.07 0.16 0.24 -0.51 4.01 3.83 1xfjA1 GLY 136 HA3 -0.09 0.09 0.26 -0.51 4.01 3.77 1xfjA1 ALA 137 H 0.08 0.49 -0.30 -0.55 8.40 8.12 1xfjA1 ALA 137 HA 0.12 -0.07 0.36 -0.75 4.34 3.99 1xfjA1 ALA 137 HB3 0.40 0.02 -0.02 -0.04 1.41 1.77 1xfjA1 LEU 138 H 0.20 0.47 -0.21 -0.55 8.37 8.27 1xfjA1 LEU 138 HA 0.27 0.05 0.37 -0.75 4.35 4.29 1xfjA1 LEU 138 HB2 -0.42 -0.04 0.09 -0.04 1.64 1.23 1xfjA1 LEU 138 HB3 -0.09 0.04 0.15 -0.04 1.64 1.69 1xfjA1 LEU 138 HG -0.17 0.06 -0.27 -0.04 1.64 1.21 1xfjA1 LEU 138 HD13 -0.55 -0.01 -0.04 -0.04 0.93 0.30 1xfjA1 LEU 138 HD23 -0.50 -0.03 -0.11 -0.04 0.89 0.22 1xfjA1 ASP 139 H -0.01 0.50 -0.15 -0.55 8.40 8.19 1xfjA1 ASP 139 HA -0.02 0.12 0.49 -0.75 4.63 4.47 1xfjA1 ASP 139 HB2 -0.04 -0.00 0.01 -0.04 2.71 2.63 1xfjA1 ASP 139 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 1xfjA1 GLY 140 H 0.04 0.29 -0.33 -0.55 8.43 7.88 1xfjA1 GLY 140 HA2 0.01 0.02 0.24 -0.51 4.01 3.77 1xfjA1 GLY 140 HA3 0.01 0.25 0.91 -0.51 4.01 4.66 1xfjA1 VAL 141 H 0.01 0.65 0.11 -0.55 8.24 8.46 1xfjA1 VAL 141 HA 0.00 0.09 0.37 -0.75 4.13 3.84 1xfjA1 VAL 141 HB -0.02 0.09 0.11 -0.04 2.12 2.26 1xfjA1 VAL 141 HG13 -0.01 0.02 -0.33 -0.04 0.97 0.62 1xfjA1 VAL 141 HG23 0.01 0.00 -0.11 -0.04 0.95 0.80 1xfjA1 VAL 142 H 0.00 0.11 -0.27 -0.55 8.24 7.54 1xfjA1 VAL 142 HA 0.01 0.09 0.31 -0.75 4.13 3.78 1xfjA1 VAL 142 HB -0.03 0.01 -0.06 -0.04 2.12 1.99 1xfjA1 VAL 142 HG13 -0.02 0.02 -0.34 -0.04 0.97 0.59 1xfjA1 VAL 142 HG23 -0.02 -0.00 -0.08 -0.04 0.95 0.81 1xfjA1 GLN 143 H -0.01 0.10 -0.21 -0.55 8.47 7.81 1xfjA1 GLN 143 HA -0.00 0.10 0.35 -0.75 4.36 4.06 1xfjA1 GLN 143 HB2 -0.01 0.01 0.06 -0.04 2.15 2.17 1xfjA1 GLN 143 HB3 0.00 0.09 0.07 -0.04 2.02 2.14 1xfjA1 GLN 143 HG2 0.00 0.01 -0.03 -0.04 2.40 2.35 1xfjA1 GLN 143 HG3 0.00 -0.02 -0.14 -0.04 2.39 2.19 1xfjA1 GLN 143 HE21 0.00 0.13 0.05 -0.04 6.97 7.11 1xfjA1 GLN 143 HE22 0.00 -0.09 0.07 -0.04 7.69 7.63 1xfjA1 SER 144 H 0.01 0.44 -0.35 -0.55 8.46 8.01 1xfjA1 SER 144 HA 0.01 0.02 0.38 -0.75 4.49 4.14 1xfjA1 SER 144 HB2 0.01 -0.00 0.09 -0.04 3.95 4.00 1xfjA1 SER 144 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1xfjA1 ALA 145 H 0.01 0.51 -0.21 -0.55 8.40 8.17 1xfjA1 ALA 145 HA 0.03 -0.03 0.29 -0.75 4.34 3.87 1xfjA1 ALA 145 HB3 0.03 0.01 -0.05 -0.04 1.41 1.35 1xfjA1 VAL 146 H 0.01 0.45 -0.27 -0.55 8.24 7.88 1xfjA1 VAL 146 HA 0.01 0.00 0.29 -0.75 4.13 3.68 1xfjA1 VAL 146 HB 0.00 0.06 0.12 -0.04 2.12 2.26 1xfjA1 VAL 146 HG13 0.01 0.04 -0.14 -0.04 0.97 0.83 1xfjA1 VAL 146 HG23 0.01 0.01 -0.08 -0.04 0.95 0.84 1xfjA1 ASP 147 H 0.01 0.58 -0.14 -0.55 8.40 8.30 1xfjA1 ASP 147 HA 0.01 0.01 0.36 -0.75 4.63 4.25 1xfjA1 ASP 147 HB2 0.01 0.07 0.14 -0.04 2.71 2.89 1xfjA1 ASP 147 HB3 0.01 -0.10 -0.02 -0.04 2.70 2.55 1xfjA1 ARG 148 H 0.02 0.51 -0.33 -0.55 8.46 8.11 1xfjA1 ARG 148 HA 0.02 -0.03 0.25 -0.75 4.34 3.83 1xfjA1 ARG 148 HB2 0.03 0.10 0.06 -0.04 1.90 2.04 1xfjA1 ARG 148 HB3 0.03 0.07 0.02 -0.04 1.80 1.88 1xfjA1 ARG 148 HG2 0.04 -0.06 -0.24 -0.04 1.67 1.38 1xfjA1 ARG 148 HG3 0.03 -0.06 -0.02 -0.04 1.67 1.59 1xfjA1 ARG 148 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.17 1xfjA1 ARG 148 HD3 0.03 -0.00 0.03 -0.04 3.22 3.24 1xfjA1 VAL 150 HA 0.01 -0.05 0.28 -0.75 4.13 3.62 1xfjA1 VAL 150 HB 0.01 0.12 0.08 -0.04 2.12 2.29 1xfjA1 VAL 150 HG13 0.01 0.01 -0.10 -0.04 0.97 0.84 1xfjA1 VAL 150 HG23 0.01 0.06 -0.09 -0.04 0.95 0.89 1xfjA1 GLU 151 H 0.01 0.54 -0.98 -0.55 8.60 7.63 1xfjA1 GLU 151 HA 0.01 -0.02 0.40 -0.75 4.29 3.93 1xfjA1 GLU 151 HB2 0.02 0.21 0.13 -0.04 2.09 2.40 1xfjA1 GLU 151 HB3 0.01 -0.11 0.03 -0.04 1.99 1.89 1xfjA1 GLU 151 HG2 0.01 -0.08 0.02 -0.04 2.34 2.25 1xfjA1 GLU 151 HG3 0.01 0.26 -0.01 -0.04 2.34 2.56 1xfjA1 LEU 152 H 0.01 0.31 0.05 -0.55 8.37 8.20 1xfjA1 LEU 152 HA 0.01 0.09 0.63 -0.75 4.35 4.34 1xfjA1 LEU 152 HB2 0.01 -0.01 -0.10 -0.04 1.64 1.50 1xfjA1 LEU 152 HB3 0.01 -0.01 0.05 -0.04 1.64 1.65 1xfjA1 LEU 152 HG 0.02 0.22 -0.02 -0.04 1.64 1.81 1xfjA1 LEU 152 HD13 0.02 -0.03 -0.16 -0.04 0.93 0.72 1xfjA1 LEU 152 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.77 1xfjA1 GLY 153 H 0.01 0.42 -0.44 -0.55 8.43 7.87 1xfjA1 GLY 153 HA2 0.01 0.02 0.25 -0.51 4.01 3.78 1xfjA1 GLY 153 HA3 0.01 0.17 0.90 -0.51 4.01 4.58 1xfjA1 ALA 154 H 0.01 0.03 -0.04 -0.55 8.40 7.85 1xfjA1 ALA 154 HA 0.00 -0.00 0.42 -0.75 4.34 4.00 1xfjA1 ALA 154 HB3 0.01 0.04 -0.04 -0.04 1.41 1.38 1xfjA1 SER 155 H 0.00 0.12 0.10 -0.55 8.46 8.14 1xfjA1 SER 155 HA 0.00 0.28 0.85 -0.75 4.49 4.86 1xfjA1 SER 155 HB2 0.00 0.12 -0.03 -0.04 3.95 4.01 1xfjA1 SER 155 HB3 0.00 -0.07 0.10 -0.04 3.93 3.92 1xfjA1 PRO 156 HA 0.00 0.07 0.35 -0.51 4.44 4.36 1xfjA1 PRO 156 HB2 0.00 -0.07 0.14 -0.04 2.28 2.31 1xfjA1 PRO 156 HB3 0.00 0.26 0.12 -0.04 2.02 2.37 1xfjA1 PRO 156 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 1xfjA1 PRO 156 HG3 0.01 0.11 0.03 -0.04 2.03 2.14 1xfjA1 PRO 156 HD2 0.00 0.04 0.19 -0.04 3.68 3.87 1xfjA1 PRO 156 HD3 0.01 0.27 0.13 -0.04 3.65 4.01 1xfjA1 ALA 157 H 0.00 0.08 -0.12 -0.55 8.40 7.82 1xfjA1 ALA 157 HA 0.00 0.21 0.46 -0.75 4.34 4.27 1xfjA1 ALA 157 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1xfjA1 ASN 158 H 0.00 0.56 -0.58 -0.55 8.53 7.96 1xfjA1 ASN 158 HA 0.00 0.19 0.99 -0.75 4.76 5.19 1xfjA1 ASN 158 HB2 0.00 -0.06 -0.03 -0.04 2.88 2.75 1xfjA1 ASN 158 HB3 0.00 -0.06 0.10 -0.04 2.79 2.80 1xfjA1 ASN 158 HD21 0.00 0.02 0.07 -0.04 7.03 7.08 1xfjA1 ASN 158 HD22 0.00 -0.18 0.11 -0.04 7.74 7.64 1xfjA1 ILE 159 H 0.00 0.55 0.12 -0.55 8.25 8.38 1xfjA1 ILE 159 HA 0.00 0.24 0.93 -0.75 4.18 4.60 1xfjA1 ILE 159 HB 0.01 0.12 0.12 -0.04 1.89 2.09 1xfjA1 ILE 159 HG12 0.01 -0.05 -0.22 -0.04 1.49 1.19 1xfjA1 ILE 159 HG13 0.01 0.07 -0.14 -0.04 1.21 1.11 1xfjA1 ILE 159 HG23 0.01 -0.05 -0.29 -0.04 0.93 0.56 1xfjA1 ILE 159 HD13 0.01 -0.01 -0.19 -0.04 0.88 0.65 1xfjA1 THR 160 H 0.00 0.63 0.45 -0.55 8.28 8.81 1xfjA1 THR 160 HA 0.01 0.24 0.99 -0.75 4.39 4.87 1xfjA1 THR 160 HB -0.01 -0.01 0.18 -0.04 4.32 4.44 1xfjA1 THR 160 HG23 -0.00 0.02 -0.20 -0.04 1.22 0.99 1xfjA1 GLY 161 H 0.02 0.71 0.33 -0.55 8.43 8.94 1xfjA1 GLY 161 HA2 0.04 0.32 1.06 -0.51 4.01 4.92 1xfjA1 GLY 161 HA3 0.03 -0.05 0.24 -0.51 4.01 3.72 1xfjA1 VAL 162 H 0.10 0.70 0.30 -0.55 8.24 8.80 1xfjA1 VAL 162 HA 0.09 0.18 1.17 -0.75 4.13 4.82 1xfjA1 VAL 162 HB 0.26 -0.00 0.04 -0.04 2.12 2.37 1xfjA1 VAL 162 HG13 0.15 -0.01 -0.25 -0.04 0.97 0.82 1xfjA1 VAL 162 HG23 0.05 -0.02 -0.29 -0.04 0.95 0.64 1xfjA1 VAL 163 H 0.11 0.66 0.43 -0.55 8.24 8.90 1xfjA1 VAL 163 HA 0.09 0.26 0.86 -0.75 4.13 4.58 1xfjA1 VAL 163 HB 0.20 -0.15 0.22 -0.04 2.12 2.35 1xfjA1 VAL 163 HG13 -0.09 0.04 -0.04 -0.04 0.97 0.84 1xfjA1 VAL 163 HG23 -0.01 0.02 -0.10 -0.04 0.95 0.81 1xfjA1 GLY 164 H -0.04 0.67 0.28 -0.55 8.43 8.80 1xfjA1 GLY 164 HA2 -1.14 0.03 0.63 -0.51 4.01 3.02 1xfjA1 GLY 164 HA3 -1.10 0.10 0.38 -0.51 4.01 2.88 1xfjA1 PRO 165 HA -0.15 0.10 0.53 -0.51 4.44 4.41 1xfjA1 PRO 165 HB2 -0.56 0.05 0.00 -0.04 2.28 1.73 1xfjA1 PRO 165 HB3 -1.20 -0.05 -0.04 -0.04 2.02 0.69 1xfjA1 PRO 165 HG2 -0.15 0.18 0.01 -0.04 2.03 2.04 1xfjA1 PRO 165 HG3 -0.32 -0.02 0.04 -0.04 2.03 1.69 1xfjA1 PRO 165 HD2 -0.12 0.16 0.19 -0.04 3.68 3.88 1xfjA1 PRO 165 HD3 -0.69 0.09 0.22 -0.04 3.65 3.23 1xfjA1 CYS 166 H 0.11 0.51 0.42 -0.55 8.50 8.98 1xfjA1 CYS 166 HA -0.03 0.04 0.42 -0.75 4.58 4.26 1xfjA1 CYS 166 HB2 -0.06 0.10 -0.03 -0.04 2.97 2.94 1xfjA1 CYS 166 HB3 -0.01 0.19 -0.27 -0.04 2.97 2.84 1xfjA1 ILE 167 H -0.09 0.71 0.34 -0.55 8.25 8.67 1xfjA1 ILE 167 HA -0.01 -0.22 0.67 -0.75 4.18 3.86 1xfjA1 ILE 167 HB -0.17 -0.09 0.22 -0.04 1.89 1.81 1xfjA1 ILE 167 HG12 -0.04 0.11 -0.18 -0.04 1.49 1.34 1xfjA1 ILE 167 HG13 -0.03 -0.14 0.06 -0.04 1.21 1.06 1xfjA1 ILE 167 HG23 -0.51 0.08 0.12 -0.04 0.93 0.57 1xfjA1 ILE 167 HD13 -0.19 0.04 -0.05 -0.04 0.88 0.64 1xfjA1 GLY 168 H 0.06 -0.04 0.28 -0.55 8.43 8.18 1xfjA1 GLY 168 HA2 -0.08 0.22 0.54 -0.51 4.01 4.18 1xfjA1 GLY 168 HA3 0.14 0.03 0.38 -0.51 4.01 4.04 1xfjA1 PRO 169 HA -0.04 0.30 0.37 -0.51 4.44 4.56 1xfjA1 PRO 169 HB2 -0.07 0.12 -0.05 -0.04 2.28 2.24 1xfjA1 PRO 169 HB3 -0.13 -0.02 0.10 -0.04 2.02 1.92 1xfjA1 PRO 169 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1xfjA1 PRO 169 HG3 -0.01 0.10 0.05 -0.04 2.03 2.13 1xfjA1 PRO 169 HD2 0.09 0.08 0.23 -0.04 3.68 4.04 1xfjA1 PRO 169 HD3 -0.30 0.11 0.22 -0.04 3.65 3.64 1xfjA1 LYS 170 H -0.05 0.00 -0.42 -0.55 8.42 7.40 1xfjA1 LYS 170 HA -0.53 0.24 0.65 -0.75 4.32 3.93 1xfjA1 LYS 170 HB2 -0.18 0.06 0.08 -0.04 1.87 1.79 1xfjA1 LYS 170 HB3 -0.11 0.02 0.00 -0.04 1.79 1.66 1xfjA1 LYS 170 HG2 -0.00 -0.16 -0.06 -0.04 1.46 1.20 1xfjA1 LYS 170 HG3 -0.04 0.02 -0.30 -0.04 1.46 1.10 1xfjA1 LYS 170 HD2 -0.03 0.06 -0.03 -0.04 1.69 1.65 1xfjA1 LYS 170 HD3 -0.01 0.03 -0.02 -0.04 1.68 1.64 1xfjA1 LYS 170 HE2 0.02 0.07 -0.01 -0.04 2.99 3.02 1xfjA1 LYS 170 HE3 0.05 -0.09 -0.01 -0.04 2.99 2.90 1xfjA1 SER 171 H -0.00 0.37 -0.26 -0.55 8.46 8.03 1xfjA1 SER 171 HA 0.10 0.29 0.96 -0.75 4.49 5.09 1xfjA1 SER 171 HB2 0.05 -0.08 0.11 -0.04 3.95 3.99 1xfjA1 SER 171 HB3 0.07 -0.03 0.04 -0.04 3.93 3.98 1xfjA1 TYR 172 H 0.23 0.38 0.06 -0.55 8.29 8.41 1xfjA1 TYR 172 HA 0.04 0.07 0.68 -0.75 4.56 4.59 1xfjA1 TYR 172 HB2 -0.01 0.01 0.03 -0.04 3.06 3.05 1xfjA1 TYR 172 HB3 0.02 0.18 0.31 -0.04 2.98 3.45 1xfjA1 TYR 172 HD2 -0.03 0.07 -0.03 -0.04 7.15 7.12 1xfjA1 TYR 172 HE2 0.09 -0.00 -0.01 -0.04 6.85 6.89 1xfjA1 GLU 173 H 0.20 0.28 0.23 -0.55 8.60 8.76 1xfjA1 GLU 173 HA -0.33 0.24 0.77 -0.75 4.29 4.22 1xfjA1 GLU 173 HB2 -0.13 0.03 0.05 -0.04 2.09 2.00 1xfjA1 GLU 173 HB3 -0.04 -0.03 0.15 -0.04 1.99 2.03 1xfjA1 GLU 173 HG2 -0.22 0.01 -0.17 -0.04 2.34 1.92 1xfjA1 GLU 173 HG3 -0.46 -0.02 0.08 -0.04 2.34 1.89 1xfjA1 VAL 174 H -0.34 0.72 0.47 -0.55 8.24 8.54 1xfjA1 VAL 174 HA -0.42 0.14 0.86 -0.75 4.13 3.96 1xfjA1 VAL 174 HB -1.09 -0.13 0.11 -0.04 2.12 0.98 1xfjA1 VAL 174 HG13 -1.49 0.02 -0.29 -0.04 0.97 -0.83 1xfjA1 VAL 174 HG23 -0.28 0.05 -0.20 -0.04 0.95 0.48 1xfjA1 GLY 175 H -0.27 0.06 0.18 -0.55 8.43 7.85 1xfjA1 GLY 175 HA2 -0.17 0.40 0.87 -0.51 4.01 4.60 1xfjA1 GLY 175 HA3 -0.15 -0.01 0.43 -0.51 4.01 3.78 1xfjA1 LEU 176 H -0.16 0.28 0.22 -0.55 8.37 8.16 1xfjA1 LEU 176 HA -0.40 0.13 0.45 -0.75 4.35 3.78 1xfjA1 LEU 176 HB2 -0.18 -0.01 0.12 -0.04 1.64 1.52 1xfjA1 LEU 176 HB3 -0.48 0.03 0.05 -0.04 1.64 1.20 1xfjA1 LEU 176 HG -0.14 0.13 0.09 -0.04 1.64 1.68 1xfjA1 LEU 176 HD13 -0.05 0.01 0.04 -0.04 0.93 0.89 1xfjA1 LEU 176 HD23 -0.19 0.07 -0.06 -0.04 0.89 0.67 1xfjA1 GLU 177 H -0.14 0.10 -0.08 -0.55 8.60 7.93 1xfjA1 GLU 177 HA -0.07 0.15 0.45 -0.75 4.29 4.06 1xfjA1 GLU 177 HB2 -0.05 0.08 0.03 -0.04 2.09 2.12 1xfjA1 GLU 177 HB3 -0.05 0.04 0.09 -0.04 1.99 2.02 1xfjA1 GLU 177 HG2 -0.08 0.06 -0.20 -0.04 2.34 2.07 1xfjA1 GLU 177 HG3 -0.05 0.09 -0.02 -0.04 2.34 2.32 1xfjA1 PHE 178 H -0.07 0.04 -0.38 -0.55 8.34 7.37 1xfjA1 PHE 178 HA -0.32 0.09 0.38 -0.75 4.62 4.02 1xfjA1 PHE 178 HB2 -0.38 -0.09 0.08 -0.04 3.15 2.71 1xfjA1 PHE 178 HB3 -0.34 0.23 0.08 -0.04 3.06 2.99 1xfjA1 PHE 178 HD2 -0.59 0.03 -0.20 -0.04 7.28 6.47 1xfjA1 PHE 178 HE2 -2.04 -0.01 -0.08 -0.04 7.38 5.21 1xfjA1 PHE 178 HZ -0.80 -0.04 -0.05 -0.04 7.32 6.39 1xfjA1 LEU 179 H -0.18 0.40 -0.11 -0.55 8.37 7.93 1xfjA1 LEU 179 HA -0.90 0.05 0.30 -0.75 4.35 3.04 1xfjA1 LEU 179 HB2 -0.50 0.03 -0.02 -0.04 1.64 1.11 1xfjA1 LEU 179 HB3 -0.51 0.01 0.13 -0.04 1.64 1.23 1xfjA1 LEU 179 HG -0.28 -0.00 -0.45 -0.04 1.64 0.87 1xfjA1 LEU 179 HD13 -0.98 -0.00 -0.05 -0.04 0.93 -0.15 1xfjA1 LEU 179 HD23 -0.24 0.01 -0.08 -0.04 0.89 0.54 1xfjA1 HIS 180 H -0.37 0.63 -0.17 -0.55 8.41 7.96 1xfjA1 HIS 180 HA -0.13 0.02 0.37 -0.75 4.63 4.12 1xfjA1 HIS 180 HB2 -0.10 0.04 0.10 -0.04 3.26 3.27 1xfjA1 HIS 180 HB3 -0.08 -0.02 0.01 -0.04 3.20 3.07 1xfjA1 HIS 180 HD2 -0.13 -0.03 -0.11 -0.04 6.97 6.65 1xfjA1 HIS 180 HE1 -0.06 -0.03 -0.03 -0.04 7.75 7.58 1xfjA1 ARG 181 H -0.10 0.40 -0.39 -0.55 8.46 7.82 1xfjA1 ARG 181 HA -0.07 0.02 0.38 -0.75 4.34 3.92 1xfjA1 ARG 181 HB2 -0.15 0.08 0.14 -0.04 1.90 1.93 1xfjA1 ARG 181 HB3 -0.27 0.09 0.15 -0.04 1.80 1.72 1xfjA1 ARG 181 HG2 -0.25 0.01 -0.21 -0.04 1.67 1.18 1xfjA1 ARG 181 HG3 -0.10 -0.01 0.02 -0.04 1.67 1.54 1xfjA1 ARG 181 HD2 -0.24 -0.04 -0.05 -0.04 3.22 2.85 1xfjA1 ARG 181 HD3 0.08 0.00 -0.05 -0.04 3.22 3.22 1xfjA1 PHE 182 H 0.03 0.46 -0.17 -0.55 8.34 8.11 1xfjA1 PHE 182 HA -0.11 0.05 0.42 -0.75 4.62 4.23 1xfjA1 PHE 182 HB2 -0.13 0.11 0.08 -0.04 3.15 3.17 1xfjA1 PHE 182 HB3 0.10 -0.01 -0.14 -0.04 3.06 2.97 1xfjA1 PHE 182 HD2 -0.66 0.13 -0.01 -0.04 7.28 6.70 1xfjA1 PHE 182 HE2 -1.30 -0.04 -0.07 -0.04 7.38 5.92 1xfjA1 PHE 182 HZ -0.02 -0.02 -0.00 -0.04 7.32 7.23 1xfjA1 GLU 183 H 0.00 0.56 -0.11 -0.55 8.60 8.50 1xfjA1 GLU 183 HA 0.09 -0.06 0.30 -0.75 4.29 3.87 1xfjA1 GLU 183 HB2 -0.00 0.05 0.05 -0.04 2.09 2.15 1xfjA1 GLU 183 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.89 1xfjA1 GLU 183 HG2 -0.00 -0.14 -0.04 -0.04 2.34 2.12 1xfjA1 GLU 183 HG3 -0.18 0.27 -0.03 -0.04 2.34 2.36 1xfjA1 ALA 184 H -0.01 0.48 -0.33 -0.55 8.40 7.99 1xfjA1 ALA 184 HA -0.01 0.05 0.54 -0.75 4.34 4.16 1xfjA1 ALA 184 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 1xfjA1 ASP 185 H -0.06 0.60 0.01 -0.55 8.40 8.41 1xfjA1 ASP 185 HA -0.02 0.08 0.59 -0.75 4.63 4.52 1xfjA1 ASP 185 HB2 -0.16 0.05 0.08 -0.04 2.71 2.64 1xfjA1 ASP 185 HB3 -0.08 -0.02 0.03 -0.04 2.70 2.59 1xfjA1 CYS 186 H 0.02 0.54 -0.21 -0.55 8.50 8.31 1xfjA1 CYS 186 HA 0.09 0.22 0.89 -0.75 4.58 5.03 1xfjA1 CYS 186 HB2 0.09 -0.01 -0.06 -0.04 2.97 2.95 1xfjA1 CYS 186 HB3 0.23 -0.07 0.18 -0.04 2.97 3.27 1xfjA1 PRO 187 HA 0.07 0.03 0.44 -0.51 4.44 4.48 1xfjA1 PRO 187 HB2 0.06 0.00 0.08 -0.04 2.28 2.38 1xfjA1 PRO 187 HB3 0.05 -0.02 0.07 -0.04 2.02 2.08 1xfjA1 PRO 187 HG2 0.03 0.01 0.05 -0.04 2.03 2.07 1xfjA1 PRO 187 HG3 0.03 0.11 0.03 -0.04 2.03 2.16 1xfjA1 PRO 187 HD2 0.06 0.09 0.10 -0.04 3.68 3.89 1xfjA1 PRO 187 HD3 0.04 0.28 -0.40 -0.04 3.65 3.54 1xfjA1 GLY 188 H 0.09 0.13 0.22 -0.55 8.43 8.32 1xfjA1 GLY 188 HA2 0.07 -0.03 0.39 -0.51 4.01 3.93 1xfjA1 GLY 188 HA3 0.10 0.20 0.57 -0.51 4.01 4.36 1xfjA1 SER 189 H 0.25 0.65 -0.17 -0.55 8.46 8.65 1xfjA1 SER 189 HA 0.58 0.09 0.42 -0.75 4.49 4.82 1xfjA1 SER 189 HB2 0.68 -0.13 0.05 -0.04 3.95 4.51 1xfjA1 SER 189 HB3 0.61 0.12 0.03 -0.04 3.93 4.65 1xfjA1 GLY 190 H 0.18 0.07 -0.47 -0.55 8.43 7.65 1xfjA1 GLY 190 HA2 0.33 0.06 0.33 -0.51 4.01 4.21 1xfjA1 GLY 190 HA3 0.12 0.04 0.23 -0.51 4.01 3.89 1xfjA1 ARG 191 H -0.00 0.33 -0.46 -0.55 8.46 7.77 1xfjA1 ARG 191 HA -0.03 0.12 0.48 -0.75 4.34 4.15 1xfjA1 ARG 191 HB2 -0.23 -0.02 0.11 -0.04 1.90 1.73 1xfjA1 ARG 191 HB3 -0.13 -0.02 0.08 -0.04 1.80 1.69 1xfjA1 ARG 191 HG2 -0.44 0.25 0.09 -0.04 1.67 1.53 1xfjA1 ARG 191 HG3 -1.34 -0.04 -0.23 -0.04 1.67 0.02 1xfjA1 ARG 191 HD2 -0.25 -0.05 -0.01 -0.04 3.22 2.87 1xfjA1 ARG 191 HD3 -0.16 0.01 0.04 -0.04 3.22 3.07 1xfjA1 PHE 192 H 0.16 0.46 -0.43 -0.55 8.34 7.98 1xfjA1 PHE 192 HA -0.05 0.14 0.71 -0.75 4.62 4.66 1xfjA1 PHE 192 HB2 0.02 0.15 0.08 -0.04 3.15 3.36 1xfjA1 PHE 192 HB3 -0.31 -0.11 0.20 -0.04 3.06 2.80 1xfjA1 PHE 192 HD2 0.17 0.01 0.01 -0.04 7.28 7.43 1xfjA1 PHE 192 HE2 0.12 0.02 -0.11 -0.04 7.38 7.38 1xfjA1 PHE 192 HZ 0.04 0.02 -0.06 -0.04 7.32 7.28 1xfjA1 PHE 193 H 0.27 0.38 -0.40 -0.55 8.34 8.04 1xfjA1 PHE 193 HA 0.13 0.23 1.01 -0.75 4.62 5.24 1xfjA1 PHE 193 HB2 0.05 0.18 0.11 -0.04 3.15 3.44 1xfjA1 PHE 193 HB3 0.03 -0.03 -0.04 -0.04 3.06 2.98 1xfjA1 PHE 193 HD2 0.04 0.02 -0.13 -0.04 7.28 7.17 1xfjA1 PHE 193 HE2 -0.10 -0.03 -0.21 -0.04 7.38 7.00 1xfjA1 PHE 193 HZ -1.06 -0.01 -0.14 -0.04 7.32 6.06 1xfjA1 LYS 194 H 0.19 0.59 0.35 -0.55 8.42 9.00 1xfjA1 LYS 194 HA 0.11 0.21 0.91 -0.75 4.32 4.80 1xfjA1 LYS 194 HB2 0.18 -0.02 0.03 -0.04 1.87 2.02 1xfjA1 LYS 194 HB3 0.10 0.03 0.09 -0.04 1.79 1.97 1xfjA1 LYS 194 HG2 0.05 0.05 -0.14 -0.04 1.46 1.37 1xfjA1 LYS 194 HG3 0.06 -0.06 -0.50 -0.04 1.46 0.92 1xfjA1 LYS 194 HD2 -0.00 -0.06 -0.12 -0.04 1.69 1.47 1xfjA1 LYS 194 HD3 0.02 0.04 -0.13 -0.04 1.68 1.57 1xfjA1 LYS 194 HE2 0.01 0.06 -0.05 -0.04 2.99 2.96 1xfjA1 LYS 194 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 1xfjA1 PRO 195 HA 0.05 0.02 0.47 -0.51 4.44 4.47 1xfjA1 PRO 195 HB2 0.09 0.01 0.07 -0.04 2.28 2.41 1xfjA1 PRO 195 HB3 0.05 0.03 0.07 -0.04 2.02 2.13 1xfjA1 PRO 195 HG2 0.05 0.03 0.08 -0.04 2.03 2.15 1xfjA1 PRO 195 HG3 0.05 0.04 0.08 -0.04 2.03 2.16 1xfjA1 PRO 195 HD2 0.08 0.09 0.20 -0.04 3.68 4.01 1xfjA1 PRO 195 HD3 0.07 0.17 0.24 -0.04 3.65 4.09 1xfjA1 GLY 196 H -0.01 0.23 0.15 -0.55 8.43 8.25 1xfjA1 GLY 196 HA2 -0.20 0.21 0.63 -0.51 4.01 4.14 1xfjA1 GLY 196 HA3 -0.26 -0.07 -0.03 -0.51 4.01 3.15 1xfjA1 ALA 197 H -0.27 0.11 0.05 -0.55 8.40 7.74 1xfjA1 ALA 197 HA 0.03 0.12 0.35 -0.75 4.34 4.08 1xfjA1 ALA 197 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1xfjA1 SER 198 H -0.08 0.15 -0.36 -0.55 8.46 7.62 1xfjA1 SER 198 HA -0.02 0.20 0.47 -0.75 4.49 4.39 1xfjA1 SER 198 HB2 -0.03 -0.02 0.15 -0.04 3.95 4.02 1xfjA1 SER 198 HB3 -0.03 0.17 -0.23 -0.04 3.93 3.80 1xfjA1 GLU 199 H -0.02 0.20 0.15 -0.55 8.60 8.37 1xfjA1 GLU 199 HA -0.03 0.16 0.44 -0.75 4.29 4.10 1xfjA1 GLU 199 HB2 -0.02 -0.03 0.10 -0.04 2.09 2.09 1xfjA1 GLU 199 HB3 -0.02 0.04 0.08 -0.04 1.99 2.05 1xfjA1 GLU 199 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.35 1xfjA1 GLU 199 HG3 -0.01 0.03 0.05 -0.04 2.34 2.36 1xfjA1 ASP 200 H -0.05 -0.00 -0.36 -0.55 8.40 7.44 1xfjA1 ASP 200 HA -0.07 0.15 0.63 -0.75 4.63 4.59 1xfjA1 ASP 200 HB2 -0.05 -0.01 -0.00 -0.04 2.71 2.61 1xfjA1 ASP 200 HB3 -0.06 -0.04 0.13 -0.04 2.70 2.68 1xfjA1 LYS 201 H -0.09 0.51 -0.37 -0.55 8.42 7.91 1xfjA1 LYS 201 HA -0.16 0.27 1.04 -0.75 4.32 4.72 1xfjA1 LYS 201 HB2 -0.18 -0.23 0.04 -0.04 1.87 1.46 1xfjA1 LYS 201 HB3 -0.27 0.05 0.15 -0.04 1.79 1.69 1xfjA1 LYS 201 HG2 -0.10 -0.14 -0.38 -0.04 1.46 0.79 1xfjA1 LYS 201 HG3 -0.13 -0.01 -0.09 -0.04 1.46 1.20 1xfjA1 LYS 201 HD2 -0.17 0.03 -0.11 -0.04 1.69 1.40 1xfjA1 LYS 201 HD3 -0.13 0.16 -0.06 -0.04 1.68 1.60 1xfjA1 LYS 201 HE2 -0.07 -0.03 -0.11 -0.04 2.99 2.74 1xfjA1 LYS 201 HE3 -0.07 0.02 -0.08 -0.04 2.99 2.81 1xfjA1 ARG 202 H -0.24 0.52 0.39 -0.55 8.46 8.58 1xfjA1 ARG 202 HA -0.08 0.19 0.68 -0.75 4.34 4.38 1xfjA1 ARG 202 HB2 0.01 -0.10 -0.14 -0.04 1.90 1.64 1xfjA1 ARG 202 HB3 0.18 0.08 0.01 -0.04 1.80 2.02 1xfjA1 ARG 202 HG2 -0.11 -0.04 -0.73 -0.04 1.67 0.75 1xfjA1 ARG 202 HG3 -0.14 -0.08 -0.20 -0.04 1.67 1.21 1xfjA1 ARG 202 HD2 0.05 0.03 -0.15 -0.04 3.22 3.11 1xfjA1 ARG 202 HD3 -0.01 0.06 0.10 -0.04 3.22 3.32 1xfjA1 PHE 203 H 0.14 0.65 0.17 -0.55 8.34 8.75 1xfjA1 PHE 203 HA -0.05 0.22 0.89 -0.75 4.62 4.93 1xfjA1 PHE 203 HB2 0.00 -0.01 0.04 -0.04 3.15 3.15 1xfjA1 PHE 203 HB3 -0.02 0.23 -0.00 -0.04 3.06 3.23 1xfjA1 PHE 203 HD2 0.01 0.17 -0.33 -0.04 7.28 7.09 1xfjA1 PHE 203 HE2 0.02 -0.00 -0.21 -0.04 7.38 7.15 1xfjA1 PHE 203 HZ 0.01 -0.02 -0.06 -0.04 7.32 7.21 1xfjA1 PHE 204 H -0.03 0.65 0.28 -0.55 8.34 8.68 1xfjA1 PHE 204 HA -0.55 0.29 0.96 -0.75 4.62 4.57 1xfjA1 PHE 204 HB2 -0.68 -0.03 -0.07 -0.04 3.15 2.33 1xfjA1 PHE 204 HB3 -0.98 -0.04 0.07 -0.04 3.06 2.07 1xfjA1 PHE 204 HD2 -1.19 0.03 -0.10 -0.04 7.28 5.98 1xfjA1 PHE 204 HE2 -0.43 0.00 -0.08 -0.04 7.38 6.83 1xfjA1 PHE 204 HZ -0.93 0.03 -0.08 -0.04 7.32 6.31 1xfjA1 ASP 205 H -0.62 0.85 0.27 -0.55 8.40 8.35 1xfjA1 ASP 205 HA -0.34 0.04 0.76 -0.75 4.63 4.33 1xfjA1 ASP 205 HB2 -0.14 0.13 0.08 -0.04 2.71 2.74 1xfjA1 ASP 205 HB3 -0.16 0.02 0.29 -0.04 2.70 2.80 1xfjA1 LEU 206 H -0.42 0.33 -0.01 -0.55 8.37 7.72 1xfjA1 LEU 206 HA -0.69 0.06 0.37 -0.75 4.35 3.34 1xfjA1 LEU 206 HB2 0.20 -0.01 0.08 -0.04 1.64 1.86 1xfjA1 LEU 206 HB3 -0.17 0.17 0.17 -0.04 1.64 1.77 1xfjA1 LEU 206 HG -0.06 0.02 -0.20 -0.04 1.64 1.36 1xfjA1 LEU 206 HD13 0.39 0.00 -0.07 -0.04 0.93 1.21 1xfjA1 LEU 206 HD23 0.07 -0.01 0.08 -0.04 0.89 0.99 1xfjA1 PRO 207 HA -0.49 0.09 0.42 -0.51 4.44 3.95 1xfjA1 PRO 207 HB2 -1.41 0.05 -0.03 -0.04 2.28 0.84 1xfjA1 PRO 207 HB3 -1.95 0.10 0.05 -0.04 2.02 0.19 1xfjA1 PRO 207 HG2 -0.91 -0.02 0.02 -0.04 2.03 1.08 1xfjA1 PRO 207 HG3 -2.13 0.04 0.02 -0.04 2.03 -0.07 1xfjA1 PRO 207 HD2 -0.52 -0.03 0.11 -0.04 3.68 3.19 1xfjA1 PRO 207 HD3 -0.61 0.26 0.12 -0.04 3.65 3.37 1xfjA1 ALA 208 H -0.43 0.12 -0.37 -0.55 8.40 7.17 1xfjA1 ALA 208 HA -0.15 0.07 0.39 -0.75 4.34 3.90 1xfjA1 ALA 208 HB3 0.03 0.05 0.06 -0.04 1.41 1.50 1xfjA1 PHE 209 H -0.50 0.41 -0.14 -0.55 8.34 7.56 1xfjA1 PHE 209 HA -1.46 0.07 0.43 -0.75 4.62 2.91 1xfjA1 PHE 209 HB2 -0.69 0.04 0.10 -0.04 3.15 2.56 1xfjA1 PHE 209 HB3 -0.35 0.05 0.15 -0.04 3.06 2.87 1xfjA1 PHE 209 HD2 -0.01 -0.02 -0.09 -0.04 7.28 7.12 1xfjA1 PHE 209 HE2 0.27 -0.01 -0.30 -0.04 7.38 7.30 1xfjA1 PHE 209 HZ 0.16 0.11 -0.08 -0.04 7.32 7.47 1xfjA1 VAL 210 H -0.21 0.60 -0.08 -0.55 8.24 8.00 1xfjA1 VAL 210 HA -0.22 0.01 0.42 -0.75 4.13 3.59 1xfjA1 VAL 210 HB -0.16 0.08 0.09 -0.04 2.12 2.08 1xfjA1 VAL 210 HG13 -0.05 -0.01 -0.16 -0.04 0.97 0.71 1xfjA1 VAL 210 HG23 0.01 0.03 -0.01 -0.04 0.95 0.94 1xfjA1 LEU 211 H -0.22 0.54 -0.22 -0.55 8.37 7.92 1xfjA1 LEU 211 HA -0.07 0.03 0.38 -0.75 4.35 3.93 1xfjA1 LEU 211 HB2 -0.09 0.11 0.13 -0.04 1.64 1.75 1xfjA1 LEU 211 HB3 -0.02 0.00 -0.04 -0.04 1.64 1.54 1xfjA1 LEU 211 HG -0.07 0.09 -0.02 -0.04 1.64 1.60 1xfjA1 LEU 211 HD13 0.05 -0.04 -0.10 -0.04 0.93 0.80 1xfjA1 LEU 211 HD23 0.03 -0.01 -0.18 -0.04 0.89 0.69 1xfjA1 ASP 212 H -0.28 0.40 -0.37 -0.55 8.40 7.60 1xfjA1 ASP 212 HA -0.03 0.03 0.40 -0.75 4.63 4.28 1xfjA1 ASP 212 HB2 0.09 -0.00 0.09 -0.04 2.71 2.85 1xfjA1 ASP 212 HB3 -0.46 0.21 0.18 -0.04 2.70 2.58 1xfjA1 ARG 213 H -0.37 0.38 -0.23 -0.55 8.46 7.69 1xfjA1 ARG 213 HA -0.18 0.06 0.40 -0.75 4.34 3.87 1xfjA1 ARG 213 HB2 -0.20 0.12 0.14 -0.04 1.90 1.91 1xfjA1 ARG 213 HB3 -0.13 -0.14 -0.01 -0.04 1.80 1.48 1xfjA1 ARG 213 HG2 -0.94 0.22 0.02 -0.04 1.67 0.94 1xfjA1 ARG 213 HG3 -0.28 -0.09 0.00 -0.04 1.67 1.27 1xfjA1 ARG 213 HD2 -0.19 0.11 -0.02 -0.04 3.22 3.07 1xfjA1 ARG 213 HD3 -0.12 -0.07 0.02 -0.04 3.22 3.00 1xfjA1 LEU 214 H -0.11 0.49 -0.24 -0.55 8.37 7.96 1xfjA1 LEU 214 HA -0.03 -0.01 0.30 -0.75 4.35 3.86 1xfjA1 LEU 214 HB2 -0.04 0.14 0.12 -0.04 1.64 1.82 1xfjA1 LEU 214 HB3 -0.01 0.05 -0.09 -0.04 1.64 1.54 1xfjA1 LEU 214 HG -0.04 0.02 -0.07 -0.04 1.64 1.52 1xfjA1 LEU 214 HD13 -0.00 -0.01 -0.20 -0.04 0.93 0.68 1xfjA1 LEU 214 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.70 1xfjA1 ALA 215 H -0.04 0.52 -0.19 -0.55 8.40 8.14 1xfjA1 ALA 215 HA -0.01 0.20 0.31 -0.75 4.34 4.09 1xfjA1 ALA 215 HB3 -0.00 0.01 0.06 -0.04 1.41 1.44 1xfjA1 THR 216 H -0.04 0.55 -0.24 -0.55 8.28 7.99 1xfjA1 THR 216 HA -0.00 0.02 0.42 -0.75 4.39 4.07 1xfjA1 THR 216 HB -0.04 0.06 0.09 -0.04 4.32 4.39 1xfjA1 THR 216 HG23 0.00 -0.02 -0.00 -0.04 1.22 1.15 1xfjA1 ALA 217 H -0.02 0.36 -0.52 -0.55 8.40 7.67 1xfjA1 ALA 217 HA -0.01 0.07 0.55 -0.75 4.34 4.19 1xfjA1 ALA 217 HB3 -0.01 -0.02 0.03 -0.04 1.41 1.37 1xfjA1 GLY 218 H -0.00 0.41 -0.64 -0.55 8.43 7.65 1xfjA1 GLY 218 HA2 0.00 0.01 0.19 -0.51 4.01 3.70 1xfjA1 GLY 218 HA3 0.00 0.03 0.52 -0.51 4.01 4.05 1xfjA1 VAL 219 H -0.00 0.50 -0.21 -0.55 8.24 7.98 1xfjA1 VAL 219 HA 0.00 0.20 0.57 -0.75 4.13 4.14 1xfjA1 VAL 219 HB -0.00 -0.09 -0.12 -0.04 2.12 1.87 1xfjA1 VAL 219 HG13 0.01 0.01 -0.29 -0.04 0.97 0.66 1xfjA1 VAL 219 HG23 0.00 -0.00 -0.17 -0.04 0.95 0.74 1xfjA1 GLU 220 H 0.00 0.29 0.19 -0.55 8.60 8.54 1xfjA1 GLU 220 HA 0.01 0.10 0.54 -0.75 4.29 4.19 1xfjA1 GLU 220 HB2 0.01 0.07 0.08 -0.04 2.09 2.20 1xfjA1 GLU 220 HB3 0.01 -0.07 0.07 -0.04 1.99 1.96 1xfjA1 GLU 220 HG2 0.01 -0.04 -0.11 -0.04 2.34 2.16 1xfjA1 GLU 220 HG3 0.00 0.24 -0.02 -0.04 2.34 2.52 1xfjA1 ARG 221 H 0.01 0.30 -0.01 -0.55 8.46 8.20 1xfjA1 ARG 221 HA 0.01 0.12 0.87 -0.75 4.34 4.58 1xfjA1 ARG 221 HB2 0.01 0.07 0.22 -0.04 1.90 2.16 1xfjA1 ARG 221 HB3 0.01 -0.03 0.04 -0.04 1.80 1.78 1xfjA1 ARG 221 HG2 0.01 -0.01 -0.04 -0.04 1.67 1.59 1xfjA1 ARG 221 HG3 0.01 -0.05 -0.16 -0.04 1.67 1.42 1xfjA1 ARG 221 HD2 0.00 0.08 -0.11 -0.04 3.22 3.16 1xfjA1 ARG 221 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.14 1xfjA1 ARG 222 H 0.02 0.28 0.15 -0.55 8.46 8.36 1xfjA1 ARG 222 HA 0.03 0.35 0.87 -0.75 4.34 4.83 1xfjA1 ARG 222 HB2 0.02 -0.09 0.07 -0.04 1.90 1.86 1xfjA1 ARG 222 HB3 0.01 0.05 -0.25 -0.04 1.80 1.57 1xfjA1 ARG 222 HG2 0.01 0.02 -0.24 -0.04 1.67 1.43 1xfjA1 ARG 222 HG3 0.02 -0.08 -0.19 -0.04 1.67 1.38 1xfjA1 ARG 222 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.08 1xfjA1 ARG 222 HD3 0.00 0.22 -0.16 -0.04 3.22 3.24 1xfjA1 GLU 223 H 0.05 0.41 0.37 -0.55 8.60 8.89 1xfjA1 GLU 223 HA 0.07 0.06 0.41 -0.75 4.29 4.08 1xfjA1 GLU 223 HB2 0.03 0.01 0.13 -0.04 2.09 2.23 1xfjA1 GLU 223 HB3 0.03 0.21 -0.13 -0.04 1.99 2.06 1xfjA1 GLU 223 HG2 0.03 -0.03 -0.22 -0.04 2.34 2.08 1xfjA1 GLU 223 HG3 0.04 -0.05 -0.41 -0.04 2.34 1.87 1xfjA1 TRP 224 H 0.18 0.24 0.19 -0.55 7.97 8.04 1xfjA1 TRP 224 HA -0.11 0.29 1.00 -0.75 4.62 5.05 1xfjA1 TRP 224 HB2 -0.08 0.04 0.02 -0.04 3.23 3.17 1xfjA1 TRP 224 HB3 -0.07 0.01 0.12 -0.04 3.23 3.25 1xfjA1 TRP 224 HD1 -0.18 0.28 -0.09 -0.04 7.22 7.18 1xfjA1 TRP 224 HE1 -0.19 0.33 -0.00 -0.04 10.20 10.30 1xfjA1 TRP 224 HE3 -0.06 0.07 -0.03 -0.04 7.59 7.53 1xfjA1 TRP 224 HZ2 -0.12 0.18 -0.18 -0.04 7.44 7.27 1xfjA1 TRP 224 HZ3 -0.06 0.04 -0.02 -0.04 7.13 7.05 1xfjA1 TRP 224 HH2 -0.07 -0.08 -0.12 -0.04 7.19 6.88 1xfjA1 VAL 225 H -0.28 0.63 0.21 -0.55 8.24 8.25 1xfjA1 VAL 225 HA -0.28 0.10 0.37 -0.75 4.13 3.56 1xfjA1 VAL 225 HB -0.30 0.03 0.02 -0.04 2.12 1.82 1xfjA1 VAL 225 HG13 -0.24 0.05 -0.10 -0.04 0.97 0.64 1xfjA1 VAL 225 HG23 -0.52 0.00 -0.14 -0.04 0.95 0.25 1xfjA1 GLY 226 H -2.60 -0.01 -0.53 -0.55 8.43 4.74 1xfjA1 GLY 226 HA2 -3.23 -0.05 0.19 -0.51 4.01 0.41 1xfjA1 GLY 226 HA3 -0.94 0.12 0.30 -0.51 4.01 2.99 1xfjA1 ARG 227 H -0.88 0.13 -0.16 -0.55 8.46 6.99 1xfjA1 ARG 227 HA -0.19 0.19 0.87 -0.75 4.34 4.46 1xfjA1 ARG 227 HB2 -0.34 -0.06 0.02 -0.04 1.90 1.47 1xfjA1 ARG 227 HB3 -0.01 0.01 -0.07 -0.04 1.80 1.70 1xfjA1 ARG 227 HG2 -0.31 0.09 -0.37 -0.04 1.67 1.04 1xfjA1 ARG 227 HG3 -0.08 0.03 -0.09 -0.04 1.67 1.49 1xfjA1 ARG 227 HD2 -0.16 0.12 -0.02 -0.04 3.22 3.12 1xfjA1 ARG 227 HD3 -0.16 0.06 -0.07 -0.04 3.22 3.01 1xfjA1 ASP 228 H 0.04 0.23 0.09 -0.55 8.40 8.22 1xfjA1 ASP 228 HA 0.15 0.38 0.91 -0.75 4.63 5.33 1xfjA1 ASP 228 HB2 0.14 0.10 0.07 -0.04 2.71 2.98 1xfjA1 ASP 228 HB3 0.10 0.03 0.20 -0.04 2.70 2.99 1xfjA1 THR 229 H -0.03 0.53 0.04 -0.55 8.28 8.28 1xfjA1 THR 229 HA 0.16 0.15 0.19 -0.75 4.39 4.13 1xfjA1 THR 229 HB 0.09 0.31 -0.16 -0.04 4.32 4.53 1xfjA1 THR 229 HG23 -0.23 0.02 -0.22 -0.04 1.22 0.74 1xfjA1 ARG 230 H 0.06 -0.03 -0.16 -0.55 8.46 7.78 1xfjA1 ARG 230 HA 0.08 0.09 0.34 -0.75 4.34 4.10 1xfjA1 ARG 230 HB2 0.03 -0.09 0.08 -0.04 1.90 1.87 1xfjA1 ARG 230 HB3 0.05 -0.07 0.05 -0.04 1.80 1.79 1xfjA1 ARG 230 HG2 0.06 -0.01 0.01 -0.04 1.67 1.69 1xfjA1 ARG 230 HG3 0.06 0.02 -0.02 -0.04 1.67 1.68 1xfjA1 ARG 230 HD2 0.07 -0.05 -0.11 -0.04 3.22 3.09 1xfjA1 ARG 230 HD3 0.06 0.07 -0.61 -0.04 3.22 2.70 1xfjA1 ALA 231 H 0.10 -0.05 -0.30 -0.55 8.40 7.61 1xfjA1 ALA 231 HA 0.07 0.15 0.52 -0.75 4.34 4.32 1xfjA1 ALA 231 HB3 0.07 -0.00 0.05 -0.04 1.41 1.49 1xfjA1 GLU 232 H 0.20 0.47 -0.18 -0.55 8.60 8.54 1xfjA1 GLU 232 HA 0.11 0.17 0.92 -0.75 4.29 4.73 1xfjA1 GLU 232 HB2 0.47 0.05 0.16 -0.04 2.09 2.73 1xfjA1 GLU 232 HB3 0.27 -0.07 0.11 -0.04 1.99 2.27 1xfjA1 GLU 232 HG2 0.15 0.05 -0.08 -0.04 2.34 2.43 1xfjA1 GLU 232 HG3 0.19 -0.02 0.02 -0.04 2.34 2.49 1xfjA1 GLU 233 H 0.04 0.32 -0.08 -0.55 8.60 8.34 1xfjA1 GLU 233 HA 0.04 0.29 0.38 -0.75 4.29 4.24 1xfjA1 GLU 233 HB2 0.03 0.05 0.07 -0.04 2.09 2.20 1xfjA1 GLU 233 HB3 -0.02 -0.04 0.07 -0.04 1.99 1.96 1xfjA1 GLU 233 HG2 -0.05 0.00 -0.17 -0.04 2.34 2.08 1xfjA1 GLU 233 HG3 0.01 0.03 0.06 -0.04 2.34 2.39 1xfjA1 GLU 234 H -0.11 0.01 -0.35 -0.55 8.60 7.61 1xfjA1 GLU 234 HA -0.35 0.08 0.36 -0.75 4.29 3.63 1xfjA1 GLU 234 HB2 -0.28 -0.01 0.06 -0.04 2.09 1.82 1xfjA1 GLU 234 HB3 -0.38 -0.05 0.02 -0.04 1.99 1.53 1xfjA1 GLU 234 HG2 -1.82 0.04 -0.24 -0.04 2.34 0.29 1xfjA1 GLU 234 HG3 -0.65 0.00 0.02 -0.04 2.34 1.67 1xfjA1 TRP 235 H -0.17 0.24 -0.26 -0.55 7.97 7.24 1xfjA1 TRP 235 HA -0.41 0.20 1.03 -0.75 4.62 4.69 1xfjA1 TRP 235 HB2 -1.09 0.02 0.01 -0.04 3.23 2.13 1xfjA1 TRP 235 HB3 -1.15 -0.02 0.04 -0.04 3.23 2.07 1xfjA1 TRP 235 HD1 -0.18 -0.04 -0.04 -0.04 7.22 6.92 1xfjA1 TRP 235 HE1 -0.10 -0.00 -0.05 -0.04 10.20 10.01 1xfjA1 TRP 235 HE3 -0.26 -0.08 0.06 -0.04 7.59 7.27 1xfjA1 TRP 235 HZ2 -0.07 -0.01 -0.03 -0.04 7.44 7.29 1xfjA1 TRP 235 HZ3 -0.10 0.01 0.01 -0.04 7.13 7.01 1xfjA1 TRP 235 HH2 -0.07 0.02 -0.01 -0.04 7.19 7.09 1xfjA1 PHE 236 H -0.06 0.53 0.13 -0.55 8.34 8.39 1xfjA1 PHE 236 HA -0.09 0.13 1.06 -0.75 4.62 4.97 1xfjA1 PHE 236 HB2 0.07 0.08 0.01 -0.04 3.15 3.27 1xfjA1 PHE 236 HB3 0.08 0.03 0.02 -0.04 3.06 3.15 1xfjA1 PHE 236 HD2 0.09 0.07 -0.07 -0.04 7.28 7.33 1xfjA1 PHE 236 HE2 0.01 0.05 -0.13 -0.04 7.38 7.27 1xfjA1 PHE 236 HZ -0.12 0.02 -0.10 -0.04 7.32 7.08 1xfjA1 PHE 237 H 0.17 0.14 0.07 -0.55 8.34 8.16 1xfjA1 PHE 237 HA 0.13 0.12 0.52 -0.75 4.62 4.63 1xfjA1 PHE 237 HB2 0.19 0.00 -0.06 -0.04 3.15 3.24 1xfjA1 PHE 237 HB3 0.19 -0.02 0.01 -0.04 3.06 3.21 1xfjA1 PHE 237 HD2 0.15 0.02 -0.27 -0.04 7.28 7.13 1xfjA1 PHE 237 HE2 0.11 0.20 -0.39 -0.04 7.38 7.26 1xfjA1 PHE 237 HZ 0.11 0.18 -0.43 -0.04 7.32 7.14 1xfjA1 SER 238 H 0.23 0.21 0.07 -0.55 8.46 8.43 1xfjA1 SER 238 HA 0.06 0.12 0.51 -0.75 4.49 4.42 1xfjA1 SER 238 HB2 0.11 0.28 -0.61 -0.04 3.95 3.68 1xfjA1 SER 238 HB3 0.09 0.08 -0.02 -0.04 3.93 4.04 1xfjA1 ASN 239 H -0.19 0.84 0.29 -0.55 8.53 8.92 1xfjA1 ASN 239 HA -0.69 0.11 0.44 -0.75 4.76 3.87 1xfjA1 ASN 239 HB2 -0.93 0.05 0.13 -0.04 2.88 2.09 1xfjA1 ASN 239 HB3 -0.26 -0.03 0.22 -0.04 2.79 2.68 1xfjA1 ASN 239 HD21 0.07 0.05 -0.04 -0.04 7.03 7.07 1xfjA1 ASN 239 HD22 -0.47 0.01 0.02 -0.04 7.74 7.26 1xfjA1 ARG 240 H -0.07 0.08 -0.05 -0.55 8.46 7.87 1xfjA1 ARG 240 HA 0.07 0.13 0.46 -0.75 4.34 4.24 1xfjA1 ARG 240 HB2 -0.04 -0.01 0.13 -0.04 1.90 1.94 1xfjA1 ARG 240 HB3 0.01 -0.06 0.09 -0.04 1.80 1.80 1xfjA1 ARG 240 HG2 0.07 0.08 0.07 -0.04 1.67 1.85 1xfjA1 ARG 240 HG3 0.10 0.04 -0.12 -0.04 1.67 1.65 1xfjA1 ARG 240 HD2 0.15 0.05 0.07 -0.04 3.22 3.45 1xfjA1 ARG 240 HD3 0.23 -0.05 0.17 -0.04 3.22 3.53 1xfjA1 ARG 241 H 0.04 0.04 -0.25 -0.55 8.46 7.73 1xfjA1 ARG 241 HA 0.07 0.08 0.44 -0.75 4.34 4.18 1xfjA1 ARG 241 HB2 0.07 -0.04 0.12 -0.04 1.90 2.00 1xfjA1 ARG 241 HB3 0.08 0.09 0.08 -0.04 1.80 2.00 1xfjA1 ARG 241 HG2 0.05 -0.00 -0.03 -0.04 1.67 1.64 1xfjA1 ARG 241 HG3 0.05 -0.02 0.08 -0.04 1.67 1.74 1xfjA1 ARG 241 HD2 0.04 -0.02 0.03 -0.04 3.22 3.22 1xfjA1 ARG 241 HD3 0.06 0.21 0.07 -0.04 3.22 3.53 1xfjA1 ALA 242 H 0.06 0.44 -0.21 -0.55 8.40 8.14 1xfjA1 ALA 242 HA 0.08 0.01 0.44 -0.75 4.34 4.11 1xfjA1 ALA 242 HB3 0.15 0.04 0.10 -0.04 1.41 1.66 1xfjA1 PHE 243 H 0.20 0.42 -0.19 -0.55 8.34 8.22 1xfjA1 PHE 243 HA 0.05 0.08 0.45 -0.75 4.62 4.44 1xfjA1 PHE 243 HB2 0.03 -0.02 0.14 -0.04 3.15 3.26 1xfjA1 PHE 243 HB3 0.01 0.13 0.26 -0.04 3.06 3.42 1xfjA1 PHE 243 HD2 0.03 0.02 0.02 -0.04 7.28 7.30 1xfjA1 PHE 243 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.33 1xfjA1 PHE 243 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1xfjA1 LEU 244 H 0.10 0.47 -0.06 -0.55 8.37 8.33 1xfjA1 LEU 244 HA -0.29 0.04 0.47 -0.75 4.35 3.81 1xfjA1 LEU 244 HB2 0.03 0.08 0.13 -0.04 1.64 1.84 1xfjA1 LEU 244 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 1xfjA1 LEU 244 HG 0.20 0.18 0.13 -0.04 1.64 2.11 1xfjA1 LEU 244 HD13 0.09 -0.03 0.00 -0.04 0.93 0.95 1xfjA1 LEU 244 HD23 0.08 -0.02 0.02 -0.04 0.89 0.93 1xfjA1 ASN 245 H -0.02 0.31 -0.39 -0.55 8.53 7.89 1xfjA1 ASN 245 HA -0.04 0.13 0.78 -0.75 4.76 4.88 1xfjA1 ASN 245 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 1xfjA1 ASN 245 HB3 -0.01 -0.07 0.13 -0.04 2.79 2.81 1xfjA1 ASN 245 HD21 0.01 -0.03 -0.00 -0.04 7.03 6.96 1xfjA1 ASN 245 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 1xfjA1 ASN 246 H -0.11 0.33 -0.34 -0.55 8.53 7.87 1xfjA1 ASN 246 HA -0.07 0.07 0.33 -0.75 4.76 4.34 1xfjA1 ASN 246 HB2 -0.04 0.19 0.11 -0.04 2.88 3.10 1xfjA1 ASN 246 HB3 -0.04 -0.09 0.20 -0.04 2.79 2.81 1xfjA1 ASN 246 HD21 -0.11 -0.04 -0.01 -0.04 7.03 6.83 1xfjA1 ASN 246 HD22 -0.07 -0.04 0.03 -0.04 7.74 7.61 1xfjA1 ASP 247 H 0.02 0.50 0.02 -0.55 8.40 8.39 1xfjA1 ASP 247 HA 0.00 0.06 0.67 -0.75 4.63 4.61 1xfjA1 ASP 247 HB2 0.07 0.01 0.18 -0.04 2.71 2.92 1xfjA1 ASP 247 HB3 -0.00 -0.07 0.14 -0.04 2.70 2.73 1xfjA1 GLY 248 H 0.02 0.12 0.14 -0.55 8.43 8.16 1xfjA1 GLY 248 HA2 0.07 0.16 0.53 -0.51 4.01 4.27 1xfjA1 GLY 248 HA3 0.04 0.00 0.34 -0.51 4.01 3.88 1xfjA1 ASP 249 H 0.05 0.22 -0.37 -0.55 8.40 7.75 1xfjA1 ASP 249 HA -0.10 0.12 0.40 -0.75 4.63 4.30 1xfjA1 ASP 249 HB2 0.01 0.18 -0.30 -0.04 2.71 2.57 1xfjA1 ASP 249 HB3 0.03 -0.07 -0.17 -0.04 2.70 2.45 1xfjA1 TYR 250 H -0.46 0.29 0.13 -0.55 8.29 7.71 1xfjA1 TYR 250 HA -0.11 0.11 0.50 -0.75 4.56 4.30 1xfjA1 TYR 250 HB2 0.03 0.04 -0.04 -0.04 3.06 3.05 1xfjA1 TYR 250 HB3 0.03 0.11 -0.09 -0.04 2.98 2.99 1xfjA1 TYR 250 HD2 0.05 0.21 -0.37 -0.04 7.15 7.00 1xfjA1 TYR 250 HE2 0.07 0.03 -0.10 -0.04 6.85 6.81 1xfjA1 GLY 251 H -0.26 0.20 0.07 -0.55 8.43 7.90 1xfjA1 GLY 251 HA2 -0.25 0.00 0.51 -0.51 4.01 3.76 1xfjA1 GLY 251 HA3 -1.79 0.15 0.25 -0.51 4.01 2.12 1xfjA1 ARG 252 H -0.18 0.01 0.19 -0.55 8.46 7.93 1xfjA1 ARG 252 HA 0.20 0.21 0.83 -0.75 4.34 4.83 1xfjA1 ARG 252 HB2 0.05 -0.14 -0.06 -0.04 1.90 1.72 1xfjA1 ARG 252 HB3 0.10 0.20 -0.08 -0.04 1.80 1.98 1xfjA1 ARG 252 HG2 -0.05 -0.13 -0.02 -0.04 1.67 1.44 1xfjA1 ARG 252 HG3 -0.00 -0.03 -0.06 -0.04 1.67 1.53 1xfjA1 ARG 252 HD2 0.20 -0.02 -0.18 -0.04 3.22 3.19 1xfjA1 ARG 252 HD3 0.22 0.19 -0.76 -0.04 3.22 2.83 1xfjA1 LEU 253 H 0.30 0.80 0.32 -0.55 8.37 9.24 1xfjA1 LEU 253 HA 0.35 0.15 0.71 -0.75 4.35 4.80 1xfjA1 LEU 253 HB2 0.25 0.06 0.14 -0.04 1.64 2.06 1xfjA1 LEU 253 HB3 0.30 0.19 0.02 -0.04 1.64 2.10 1xfjA1 LEU 253 HG 0.53 -0.14 0.01 -0.04 1.64 2.00 1xfjA1 LEU 253 HD13 0.28 -0.03 0.01 -0.04 0.93 1.15 1xfjA1 LEU 253 HD23 0.23 0.03 -0.16 -0.04 0.89 0.96 1xfjA1 LEU 254 H 0.24 0.18 0.18 -0.55 8.37 8.43 1xfjA1 LEU 254 HA 0.17 0.32 0.93 -0.75 4.35 5.01 1xfjA1 LEU 254 HB2 0.08 -0.05 -0.06 -0.04 1.64 1.57 1xfjA1 LEU 254 HB3 0.10 -0.02 0.02 -0.04 1.64 1.71 1xfjA1 LEU 254 HG 0.19 0.04 -0.19 -0.04 1.64 1.64 1xfjA1 LEU 254 HD13 0.08 0.03 -0.07 -0.04 0.93 0.93 1xfjA1 LEU 254 HD23 0.03 -0.00 -0.16 -0.04 0.89 0.71 1xfjA1 SER 255 H 0.18 0.55 0.34 -0.55 8.46 8.98 1xfjA1 SER 255 HA 0.13 0.19 1.04 -0.75 4.49 5.10 1xfjA1 SER 255 HB2 0.21 -0.06 0.15 -0.04 3.95 4.21 1xfjA1 SER 255 HB3 0.14 -0.01 0.07 -0.04 3.93 4.09 1xfjA1 ALA 256 H 0.06 0.63 0.38 -0.55 8.40 8.93 1xfjA1 ALA 256 HA 0.04 0.23 0.94 -0.75 4.34 4.81 1xfjA1 ALA 256 HB3 0.11 -0.02 -0.18 -0.04 1.41 1.28 1xfjA1 ILE 257 H -0.07 0.62 0.37 -0.55 8.25 8.62 1xfjA1 ILE 257 HA 0.18 0.29 0.99 -0.75 4.18 4.89 1xfjA1 ILE 257 HB 0.04 -0.07 -0.12 -0.04 1.89 1.69 1xfjA1 ILE 257 HG12 0.04 0.01 -0.11 -0.04 1.49 1.38 1xfjA1 ILE 257 HG13 0.13 0.11 -0.00 -0.04 1.21 1.40 1xfjA1 ILE 257 HG23 -0.00 0.01 -0.06 -0.04 0.93 0.84 1xfjA1 ILE 257 HD13 0.01 0.01 -0.13 -0.04 0.88 0.73 1xfjA1 THR 258 H 0.09 0.58 0.36 -0.55 8.28 8.76 1xfjA1 THR 258 HA -0.08 0.18 0.81 -0.75 4.39 4.55 1xfjA1 THR 258 HB -0.31 -0.06 -0.24 -0.04 4.32 3.67 1xfjA1 THR 258 HG23 0.12 0.01 -0.20 -0.04 1.22 1.11 1xfjA1 LEU 259 H -0.04 0.29 0.11 -0.55 8.37 8.19 1xfjA1 LEU 259 HA 0.01 0.22 0.77 -0.75 4.35 4.59 1xfjA1 LEU 259 HB2 -0.02 -0.06 -0.01 -0.04 1.64 1.51 1xfjA1 LEU 259 HB3 -0.01 0.11 -0.03 -0.04 1.64 1.67 1xfjA1 LEU 259 HG -0.02 -0.11 -0.18 -0.04 1.64 1.30 1xfjA1 LEU 259 HD13 -0.01 0.02 -0.28 -0.04 0.93 0.61 1xfjA1 LEU 259 HD23 0.00 -0.00 -0.21 -0.04 0.89 0.63 1xfjA1 GLU 260 H 0.02 0.58 0.03 -0.55 8.60 8.68 1xfjA1 GLU 260 HA 0.01 0.10 0.12 -0.75 4.29 3.77 1xfjA1 GLU 260 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 1xfjA1 GLU 260 HB3 -0.00 -0.00 0.02 -0.04 1.99 1.96 1xfjA1 GLU 260 HG2 0.03 0.10 -0.13 -0.04 2.34 2.29 1xfjA1 GLU 260 HG3 0.04 0.02 -0.32 -0.04 2.34 2.03