============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 1 0.900 -4.283 -6.354 38.123 -99.200 -91.000 HIS 2 0.900 -4.831 -12.777 30.589 -99.200 -91.000 HIS 3 0.900 -1.408 -10.699 28.248 -99.200 -91.000 HIS 4 0.900 4.344 -7.868 33.370 -99.200 -91.000 TYR 17 0.840 22.299 -2.270 -4.813 -99.200 -91.000 PHE 20 1.000 16.862 -2.433 -2.068 -99.200 -91.000 PHE 34 1.000 13.137 2.999 0.653 -99.200 -91.000 TRP 35 1.040 14.864 6.416 8.291 -99.200 -91.000 TRP6 35 1.020 16.039 7.834 9.768 -99.200 -91.000 TRP 38 1.040 16.545 15.616 5.080 -99.200 -91.000 TRP6 38 1.020 14.877 16.026 3.465 -99.200 -91.000 PHE 49 1.000 7.882 0.139 9.039 -99.200 -91.000 PHE 63 1.000 6.551 -4.714 9.764 -99.200 -91.000 TYR 64 0.840 14.325 -5.985 6.553 -99.200 -91.000 PHE 86 1.000 5.919 3.876 5.983 -99.200 -91.000 PHE 88 1.000 3.914 -2.820 1.985 -99.200 -91.000 PHE 89 1.000 11.407 -3.040 -2.266 -99.200 -91.000 HIS 113 0.900 1.018 -5.893 -0.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j23A1 HIS -8 HA -0.05 -0.02 0.12 -0.75 4.63 3.93 2j23A1 HIS -8 HB2 -0.00 -0.02 -0.05 -0.04 3.26 3.15 2j23A1 HIS -8 HB3 -0.00 0.00 0.05 -0.04 3.20 3.20 2j23A1 HIS -8 HD2 -0.03 -0.01 0.01 -0.04 6.97 6.90 2j23A1 HIS -8 HE1 -0.01 -0.00 0.01 -0.04 7.75 7.69 2j23A1 HIS -7 H 0.01 0.16 0.11 -0.55 8.41 8.14 2j23A1 HIS -7 HA 0.04 0.17 0.87 -0.75 4.63 4.96 2j23A1 HIS -7 HB2 0.02 -0.02 0.02 -0.04 3.26 3.24 2j23A1 HIS -7 HB3 -0.06 -0.03 0.13 -0.04 3.20 3.20 2j23A1 HIS -7 HD2 0.05 -0.00 0.01 -0.04 6.97 6.98 2j23A1 HIS -7 HE1 0.05 -0.01 -0.05 -0.04 7.75 7.70 2j23A1 HIS -6 H -0.23 0.22 0.19 -0.55 8.41 8.05 2j23A1 HIS -6 HA -0.02 0.10 0.36 -0.75 4.63 4.31 2j23A1 HIS -6 HB2 0.03 0.07 0.08 -0.04 3.26 3.41 2j23A1 HIS -6 HB3 -0.02 0.13 -0.04 -0.04 3.20 3.22 2j23A1 HIS -6 HD2 0.04 0.06 -0.57 -0.04 6.97 6.45 2j23A1 HIS -6 HE1 0.04 -0.01 -0.05 -0.04 7.75 7.68 2j23A1 HIS -5 H 0.23 0.18 0.13 -0.55 8.41 8.41 2j23A1 HIS -5 HA -0.03 0.13 0.86 -0.75 4.63 4.84 2j23A1 HIS -5 HB2 0.02 -0.00 0.03 -0.04 3.26 3.27 2j23A1 HIS -5 HB3 0.00 0.09 0.02 -0.04 3.20 3.27 2j23A1 HIS -5 HD2 -0.01 -0.01 -0.05 -0.04 6.97 6.86 2j23A1 HIS -5 HE1 -0.04 -0.01 -0.02 -0.04 7.75 7.63 2j23A1 LEU -4 H 0.10 0.10 0.13 -0.55 8.37 8.15 2j23A1 LEU -4 HA 0.15 0.10 0.48 -0.75 4.35 4.33 2j23A1 LEU -4 HB2 0.07 -0.01 0.07 -0.04 1.64 1.74 2j23A1 LEU -4 HB3 0.04 -0.01 0.07 -0.04 1.64 1.70 2j23A1 LEU -4 HG 0.02 0.02 -0.21 -0.04 1.64 1.43 2j23A1 LEU -4 HD13 0.06 0.01 -0.02 -0.04 0.93 0.94 2j23A1 LEU -4 HD23 0.01 -0.00 -0.03 -0.04 0.89 0.83 2j23A1 VAL -3 H 0.04 0.18 0.07 -0.55 8.24 7.98 2j23A1 VAL -3 HA 0.01 0.19 0.80 -0.75 4.13 4.37 2j23A1 VAL -3 HB 0.00 -0.04 0.17 -0.04 2.12 2.21 2j23A1 VAL -3 HG13 -0.01 0.02 -0.05 -0.04 0.97 0.88 2j23A1 VAL -3 HG23 0.02 0.02 -0.09 -0.04 0.95 0.85 2j23A1 PRO -2 HA -0.04 0.01 0.54 -0.51 4.44 4.44 2j23A1 PRO -2 HB2 -0.04 0.06 0.06 -0.04 2.28 2.31 2j23A1 PRO -2 HB3 -0.05 -0.00 0.10 -0.04 2.02 2.03 2j23A1 PRO -2 HG2 -0.02 0.03 0.04 -0.04 2.03 2.03 2j23A1 PRO -2 HG3 -0.02 0.00 -0.00 -0.04 2.03 1.97 2j23A1 PRO -2 HD2 -0.01 0.11 0.12 -0.04 3.68 3.86 2j23A1 PRO -2 HD3 0.00 0.23 -0.30 -0.04 3.65 3.54 2j23A1 ARG -1 H -0.06 0.09 0.26 -0.55 8.46 8.20 2j23A1 ARG -1 HA -0.05 0.19 0.78 -0.75 4.34 4.51 2j23A1 ARG -1 HB2 -0.05 0.01 0.07 -0.04 1.90 1.89 2j23A1 ARG -1 HB3 -0.04 -0.00 0.11 -0.04 1.80 1.83 2j23A1 ARG -1 HG2 -0.03 0.14 -0.25 -0.04 1.67 1.49 2j23A1 ARG -1 HG3 -0.03 -0.05 -0.01 -0.04 1.67 1.54 2j23A1 ARG -1 HD2 -0.02 -0.05 0.02 -0.04 3.22 3.13 2j23A1 ARG -1 HD3 -0.03 0.05 0.09 -0.04 3.22 3.29 2j23A1 GLY 0 H -0.10 -0.11 0.10 -0.55 8.43 7.77 2j23A1 GLY 0 HA2 -0.18 0.28 0.37 -0.51 4.01 3.96 2j23A1 GLY 0 HA3 -0.20 -0.07 0.03 -0.51 4.01 3.26 2j23A1 SER 1 H -0.22 0.30 0.07 -0.55 8.46 8.06 2j23A1 SER 1 HA -0.11 0.11 0.73 -0.75 4.49 4.46 2j23A1 SER 1 HB2 -0.08 0.12 -0.11 -0.04 3.95 3.84 2j23A1 SER 1 HB3 -0.11 0.05 0.17 -0.04 3.93 4.00 2j23A1 VAL 2 H -0.11 0.18 0.00 -0.55 8.24 7.76 2j23A1 VAL 2 HA -0.08 0.32 0.79 -0.75 4.13 4.41 2j23A1 VAL 2 HB -0.04 -0.05 0.07 -0.04 2.12 2.06 2j23A1 VAL 2 HG13 0.15 -0.03 -0.33 -0.04 0.97 0.73 2j23A1 VAL 2 HG23 -0.15 -0.00 -0.11 -0.04 0.95 0.65 2j23A1 GLN 3 H -0.18 0.65 0.24 -0.55 8.47 8.63 2j23A1 GLN 3 HA 0.01 0.15 0.97 -0.75 4.36 4.73 2j23A1 GLN 3 HB2 -0.19 0.07 0.07 -0.04 2.15 2.07 2j23A1 GLN 3 HB3 0.13 0.03 -0.07 -0.04 2.02 2.07 2j23A1 GLN 3 HG2 -0.00 -0.01 -0.04 -0.04 2.40 2.30 2j23A1 GLN 3 HG3 -0.11 0.01 -0.22 -0.04 2.39 2.03 2j23A1 GLN 3 HE21 0.02 0.00 -0.02 -0.04 6.97 6.93 2j23A1 GLN 3 HE22 -0.09 0.05 -0.03 -0.04 7.69 7.58 2j23A1 VAL 4 H 0.07 0.17 0.16 -0.55 8.24 8.09 2j23A1 VAL 4 HA 0.14 0.11 0.70 -0.75 4.13 4.32 2j23A1 VAL 4 HB 0.08 -0.01 0.11 -0.04 2.12 2.26 2j23A1 VAL 4 HG13 0.11 -0.03 -0.25 -0.04 0.97 0.76 2j23A1 VAL 4 HG23 0.08 0.01 -0.01 -0.04 0.95 0.99 2j23A1 ILE 5 H 0.11 0.66 0.36 -0.55 8.25 8.83 2j23A1 ILE 5 HA 0.06 0.10 0.77 -0.75 4.18 4.36 2j23A1 ILE 5 HB 0.01 0.03 0.13 -0.04 1.89 2.01 2j23A1 ILE 5 HG12 -0.10 0.03 -0.14 -0.04 1.49 1.25 2j23A1 ILE 5 HG13 0.15 0.05 -0.14 -0.04 1.21 1.23 2j23A1 ILE 5 HG23 0.03 -0.05 -0.16 -0.04 0.93 0.71 2j23A1 ILE 5 HD13 -0.22 0.00 -0.15 -0.04 0.88 0.47 2j23A1 SER 6 H 0.04 0.16 0.11 -0.55 8.46 8.24 2j23A1 SER 6 HA 0.04 0.22 0.84 -0.75 4.49 4.84 2j23A1 SER 6 HB2 0.04 0.02 0.13 -0.04 3.95 4.09 2j23A1 SER 6 HB3 0.05 0.03 -0.11 -0.04 3.93 3.87 2j23A1 SER 7 H 0.04 0.17 0.03 -0.55 8.46 8.15 2j23A1 SER 7 HA 0.06 0.22 0.62 -0.75 4.49 4.63 2j23A1 SER 7 HB2 0.07 -0.01 0.15 -0.04 3.95 4.11 2j23A1 SER 7 HB3 0.04 0.21 -0.17 -0.04 3.93 3.97 2j23A1 TYR 8 H 0.18 0.23 0.15 -0.55 8.29 8.30 2j23A1 TYR 8 HA 0.08 0.10 0.44 -0.75 4.56 4.43 2j23A1 TYR 8 HB2 0.01 -0.03 0.10 -0.04 3.06 3.10 2j23A1 TYR 8 HB3 0.03 0.02 0.12 -0.04 2.98 3.11 2j23A1 TYR 8 HD2 0.02 -0.06 -0.16 -0.04 7.15 6.91 2j23A1 TYR 8 HE2 0.08 0.07 -0.08 -0.04 6.85 6.88 2j23A1 ASP 9 H 0.13 0.11 -0.07 -0.55 8.40 8.02 2j23A1 ASP 9 HA -0.04 0.13 0.40 -0.75 4.63 4.38 2j23A1 ASP 9 HB2 0.03 -0.06 0.03 -0.04 2.71 2.68 2j23A1 ASP 9 HB3 0.00 0.09 -0.07 -0.04 2.70 2.68 2j23A1 GLN 10 H 0.01 0.02 -0.32 -0.55 8.47 7.64 2j23A1 GLN 10 HA -0.06 0.12 0.43 -0.75 4.36 4.09 2j23A1 GLN 10 HB2 0.00 -0.00 0.08 -0.04 2.15 2.19 2j23A1 GLN 10 HB3 0.00 -0.05 0.10 -0.04 2.02 2.03 2j23A1 GLN 10 HG2 -0.08 0.04 -0.16 -0.04 2.40 2.17 2j23A1 GLN 10 HG3 -0.02 0.06 0.04 -0.04 2.39 2.43 2j23A1 GLN 10 HE21 0.11 0.30 0.07 -0.04 6.97 7.41 2j23A1 GLN 10 HE22 0.09 0.02 -0.04 -0.04 7.69 7.72 2j23A1 PHE 11 H 0.03 0.36 -0.19 -0.55 8.34 7.99 2j23A1 PHE 11 HA -0.29 0.03 0.37 -0.75 4.62 3.98 2j23A1 PHE 11 HB2 -0.17 -0.07 0.04 -0.04 3.15 2.92 2j23A1 PHE 11 HB3 -0.30 0.10 0.20 -0.04 3.06 3.02 2j23A1 PHE 11 HD2 -0.44 -0.01 -0.07 -0.04 7.28 6.71 2j23A1 PHE 11 HE2 -0.34 0.03 -0.12 -0.04 7.38 6.91 2j23A1 PHE 11 HZ -0.11 0.07 -0.13 -0.04 7.32 7.11 2j23A1 LYS 12 H -0.32 0.45 -0.16 -0.55 8.42 7.84 2j23A1 LYS 12 HA -0.62 0.06 0.30 -0.75 4.32 3.30 2j23A1 LYS 12 HB2 -0.23 0.04 0.09 -0.04 1.87 1.73 2j23A1 LYS 12 HB3 -0.22 0.02 -0.01 -0.04 1.79 1.53 2j23A1 LYS 12 HG2 -0.82 0.11 0.01 -0.04 1.46 0.72 2j23A1 LYS 12 HG3 -0.27 -0.04 -0.03 -0.04 1.46 1.08 2j23A1 LYS 12 HD2 -0.52 -0.02 -0.12 -0.04 1.69 0.99 2j23A1 LYS 12 HD3 -0.31 -0.04 -0.06 -0.04 1.68 1.23 2j23A1 LYS 12 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.87 2j23A1 LYS 12 HE3 -0.18 0.02 -0.01 -0.04 2.99 2.77 2j23A1 GLN 13 H -0.20 0.41 -0.21 -0.55 8.47 7.93 2j23A1 GLN 13 HA -0.13 0.04 0.46 -0.75 4.36 3.97 2j23A1 GLN 13 HB2 -0.09 0.01 0.12 -0.04 2.15 2.15 2j23A1 GLN 13 HB3 -0.11 0.04 0.15 -0.04 2.02 2.06 2j23A1 GLN 13 HG2 -0.06 -0.01 0.03 -0.04 2.40 2.32 2j23A1 GLN 13 HG3 -0.04 -0.05 -0.01 -0.04 2.39 2.24 2j23A1 GLN 13 HE21 -0.02 0.02 -0.07 -0.04 6.97 6.86 2j23A1 GLN 13 HE22 -0.03 -0.02 -0.03 -0.04 7.69 7.57 2j23A1 VAL 14 H -0.27 0.60 -0.04 -0.55 8.24 7.98 2j23A1 VAL 14 HA -0.15 0.07 0.35 -0.75 4.13 3.65 2j23A1 VAL 14 HB -0.52 0.01 -0.01 -0.04 2.12 1.56 2j23A1 VAL 14 HG13 -0.22 0.01 -0.02 -0.04 0.97 0.71 2j23A1 VAL 14 HG23 -0.66 0.03 -0.11 -0.04 0.95 0.17 2j23A1 THR 15 H -0.50 0.48 -0.26 -0.55 8.28 7.45 2j23A1 THR 15 HA -0.23 0.19 0.66 -0.75 4.39 4.26 2j23A1 THR 15 HB -0.51 -0.08 -0.02 -0.04 4.32 3.67 2j23A1 THR 15 HG23 -1.12 -0.01 -0.11 -0.04 1.22 -0.06 2j23A1 GLY 16 H -0.20 0.34 -0.50 -0.55 8.43 7.53 2j23A1 GLY 16 HA2 -0.11 -0.00 0.24 -0.51 4.01 3.62 2j23A1 GLY 16 HA3 -0.12 0.10 0.28 -0.51 4.01 3.76 2j23A1 GLY 17 H -0.06 0.22 -0.21 -0.55 8.43 7.84 2j23A1 GLY 17 HA2 -0.02 0.18 0.81 -0.51 4.01 4.47 2j23A1 GLY 17 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.82 2j23A1 ASP 18 H 0.01 0.11 0.17 -0.55 8.40 8.14 2j23A1 ASP 18 HA 0.02 0.07 0.40 -0.75 4.63 4.37 2j23A1 ASP 18 HB2 0.01 -0.03 0.15 -0.04 2.71 2.80 2j23A1 ASP 18 HB3 0.02 -0.00 0.09 -0.04 2.70 2.76 2j23A1 LYS 19 H 0.03 -0.06 -0.16 -0.55 8.42 7.66 2j23A1 LYS 19 HA 0.05 0.10 0.60 -0.75 4.32 4.32 2j23A1 LYS 19 HB2 0.04 -0.08 0.11 -0.04 1.87 1.90 2j23A1 LYS 19 HB3 0.05 -0.09 0.08 -0.04 1.79 1.79 2j23A1 LYS 19 HG2 0.09 0.11 -0.18 -0.04 1.46 1.43 2j23A1 LYS 19 HG3 0.07 0.27 0.13 -0.04 1.46 1.89 2j23A1 LYS 19 HD2 0.05 -0.07 -0.01 -0.04 1.69 1.62 2j23A1 LYS 19 HD3 0.08 -0.11 -0.04 -0.04 1.68 1.57 2j23A1 LYS 19 HE2 0.10 -0.10 -0.27 -0.04 2.99 2.67 2j23A1 LYS 19 HE3 0.07 0.20 -0.38 -0.04 2.99 2.84 2j23A1 VAL 20 H 0.08 0.17 0.32 -0.55 8.24 8.26 2j23A1 VAL 20 HA 0.10 0.27 0.76 -0.75 4.13 4.51 2j23A1 VAL 20 HB 0.13 0.04 0.20 -0.04 2.12 2.44 2j23A1 VAL 20 HG13 0.20 -0.04 -0.08 -0.04 0.97 1.01 2j23A1 VAL 20 HG23 0.09 0.02 0.13 -0.04 0.95 1.14 2j23A1 VAL 21 H 0.15 0.48 0.44 -0.55 8.24 8.77 2j23A1 VAL 21 HA 0.12 0.19 0.93 -0.75 4.13 4.62 2j23A1 VAL 21 HB 0.28 -0.01 0.00 -0.04 2.12 2.36 2j23A1 VAL 21 HG13 0.14 0.03 -0.13 -0.04 0.97 0.97 2j23A1 VAL 21 HG23 0.03 -0.02 -0.15 -0.04 0.95 0.77 2j23A1 VAL 22 H 0.00 0.79 0.34 -0.55 8.24 8.83 2j23A1 VAL 22 HA -0.23 0.28 1.01 -0.75 4.13 4.44 2j23A1 VAL 22 HB -0.74 0.03 -0.14 -0.04 2.12 1.22 2j23A1 VAL 22 HG13 -0.59 0.01 -0.04 -0.04 0.97 0.30 2j23A1 VAL 22 HG23 -0.59 -0.03 -0.24 -0.04 0.95 0.05 2j23A1 ILE 23 H 0.07 0.66 0.30 -0.55 8.25 8.73 2j23A1 ILE 23 HA 0.12 0.27 0.95 -0.75 4.18 4.76 2j23A1 ILE 23 HB 0.21 -0.01 0.09 -0.04 1.89 2.14 2j23A1 ILE 23 HG12 0.08 0.01 -0.26 -0.04 1.49 1.28 2j23A1 ILE 23 HG13 0.22 0.07 -0.35 -0.04 1.21 1.11 2j23A1 ILE 23 HG23 -0.60 -0.04 -0.36 -0.04 0.93 -0.12 2j23A1 ILE 23 HD13 0.03 -0.01 -0.16 -0.04 0.88 0.70 2j23A1 ASP 24 H -0.14 0.71 0.34 -0.55 8.40 8.76 2j23A1 ASP 24 HA -0.65 0.15 0.82 -0.75 4.63 4.20 2j23A1 ASP 24 HB2 -1.19 0.05 0.08 -0.04 2.71 1.61 2j23A1 ASP 24 HB3 -0.31 -0.00 0.26 -0.04 2.70 2.61 2j23A1 PHE 25 H -0.06 0.80 0.37 -0.55 8.34 8.90 2j23A1 PHE 25 HA -0.04 0.22 0.90 -0.75 4.62 4.96 2j23A1 PHE 25 HB2 -0.15 0.04 0.33 -0.04 3.15 3.34 2j23A1 PHE 25 HB3 -0.13 -0.05 0.08 -0.04 3.06 2.92 2j23A1 PHE 25 HD2 -0.08 0.09 -0.00 -0.04 7.28 7.25 2j23A1 PHE 25 HE2 0.04 -0.01 -0.11 -0.04 7.38 7.26 2j23A1 PHE 25 HZ 0.08 0.04 -0.13 -0.04 7.32 7.27 2j23A1 TRP 26 H -0.16 0.58 0.44 -0.55 7.97 8.28 2j23A1 TRP 26 HA -0.22 0.09 0.83 -0.75 4.62 4.57 2j23A1 TRP 26 HB2 -0.16 -0.00 0.04 -0.04 3.23 3.07 2j23A1 TRP 26 HB3 -0.20 0.05 -0.30 -0.04 3.23 2.73 2j23A1 TRP 26 HD1 -0.16 0.24 -0.06 -0.04 7.22 7.20 2j23A1 TRP 26 HE1 -0.06 -0.04 -0.35 -0.04 10.20 9.71 2j23A1 TRP 26 HE3 -0.12 0.13 -0.22 -0.04 7.59 7.34 2j23A1 TRP 26 HZ2 -0.02 0.03 -0.09 -0.04 7.44 7.31 2j23A1 TRP 26 HZ3 -0.04 0.05 -0.25 -0.04 7.13 6.85 2j23A1 TRP 26 HH2 -0.01 0.05 -0.08 -0.04 7.19 7.11 2j23A1 ALA 27 H -0.08 0.35 0.23 -0.55 8.40 8.35 2j23A1 ALA 27 HA -1.04 0.05 0.59 -0.75 4.34 3.19 2j23A1 ALA 27 HB3 -0.88 0.03 0.02 -0.04 1.41 0.54 2j23A1 THR 28 H -0.29 0.16 0.15 -0.55 8.28 7.75 2j23A1 THR 28 HA 0.29 0.15 0.35 -0.75 4.39 4.43 2j23A1 THR 28 HB 0.15 0.09 0.06 -0.04 4.32 4.59 2j23A1 THR 28 HG23 0.13 0.00 0.04 -0.04 1.22 1.35 2j23A1 TRP 29 H -0.27 -0.03 -0.28 -0.55 7.97 6.85 2j23A1 TRP 29 HA 0.03 0.23 0.61 -0.75 4.62 4.75 2j23A1 TRP 29 HB2 0.00 0.05 0.12 -0.04 3.23 3.37 2j23A1 TRP 29 HB3 -0.00 0.03 0.03 -0.04 3.23 3.24 2j23A1 TRP 29 HD1 -0.06 -0.03 0.01 -0.04 7.22 7.10 2j23A1 TRP 29 HE1 -0.08 -0.01 -0.03 -0.04 10.20 10.04 2j23A1 TRP 29 HE3 0.00 0.02 -0.13 -0.04 7.59 7.44 2j23A1 TRP 29 HZ2 -0.05 0.03 -0.09 -0.04 7.44 7.28 2j23A1 TRP 29 HZ3 -0.01 0.03 -0.05 -0.04 7.13 7.05 2j23A1 TRP 29 HH2 -0.03 0.05 -0.09 -0.04 7.19 7.09 2j23A1 CYS 30 H -0.25 0.32 -0.44 -0.55 8.50 7.59 2j23A1 CYS 30 HA -0.13 0.12 0.61 -0.75 4.58 4.42 2j23A1 CYS 30 HB2 -0.60 -0.04 0.00 -0.04 2.97 2.29 2j23A1 CYS 30 HB3 -0.16 0.14 0.20 -0.04 2.97 3.11 2j23A1 GLY 31 H 0.04 0.20 0.22 -0.55 8.43 8.35 2j23A1 GLY 31 HA2 0.05 0.13 0.40 -0.51 4.01 4.08 2j23A1 GLY 31 HA3 0.05 0.09 0.36 -0.51 4.01 4.00 2j23A1 PRO 32 HA 0.03 0.10 0.52 -0.51 4.44 4.58 2j23A1 PRO 32 HB2 0.02 0.05 0.05 -0.04 2.28 2.37 2j23A1 PRO 32 HB3 0.04 0.04 0.18 -0.04 2.02 2.24 2j23A1 PRO 32 HG2 0.02 0.15 0.17 -0.04 2.03 2.32 2j23A1 PRO 32 HG3 0.03 0.09 0.14 -0.04 2.03 2.25 2j23A1 PRO 32 HD2 0.01 0.05 0.18 -0.04 3.68 3.88 2j23A1 PRO 32 HD3 0.04 0.15 0.24 -0.04 3.65 4.04 2j23A1 CYS 33 H 0.00 0.15 -0.50 -0.55 8.50 7.59 2j23A1 CYS 33 HA 0.03 0.02 0.45 -0.75 4.58 4.32 2j23A1 CYS 33 HB2 0.06 0.31 0.01 -0.04 2.97 3.30 2j23A1 CYS 33 HB3 0.08 -0.01 -0.00 -0.04 2.97 3.00 2j23A1 LYS 34 H 0.03 0.51 -0.30 -0.55 8.42 8.10 2j23A1 LYS 34 HA -0.01 0.04 0.45 -0.75 4.32 4.05 2j23A1 LYS 34 HB2 0.03 0.14 0.14 -0.04 1.87 2.13 2j23A1 LYS 34 HB3 0.01 -0.02 0.09 -0.04 1.79 1.83 2j23A1 LYS 34 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 2j23A1 LYS 34 HG3 0.04 0.08 0.09 -0.04 1.46 1.63 2j23A1 LYS 34 HD2 0.06 0.04 0.00 -0.04 1.69 1.76 2j23A1 LYS 34 HD3 0.04 -0.01 0.06 -0.04 1.68 1.73 2j23A1 LYS 34 HE2 0.04 -0.01 0.01 -0.04 2.99 2.98 2j23A1 LYS 34 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2j23A1 MET 35 H 0.03 0.23 -0.24 -0.55 8.47 7.95 2j23A1 MET 35 HA 0.02 0.14 0.66 -0.75 4.52 4.59 2j23A1 MET 35 HB2 0.03 -0.01 0.11 -0.04 2.15 2.23 2j23A1 MET 35 HB3 0.04 0.06 0.21 -0.04 2.03 2.30 2j23A1 MET 35 HG2 0.03 0.01 0.05 -0.04 2.63 2.67 2j23A1 MET 35 HG3 0.03 -0.00 0.02 -0.04 2.56 2.57 2j23A1 MET 35 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 2j23A1 ILE 36 H 0.07 0.42 0.05 -0.55 8.25 8.23 2j23A1 ILE 36 HA 0.08 0.11 0.58 -0.75 4.18 4.19 2j23A1 ILE 36 HB 0.12 -0.05 0.04 -0.04 1.89 1.96 2j23A1 ILE 36 HG12 0.22 0.08 -0.07 -0.04 1.49 1.69 2j23A1 ILE 36 HG13 0.15 -0.04 -0.04 -0.04 1.21 1.24 2j23A1 ILE 36 HG23 0.23 0.05 -0.11 -0.04 0.93 1.06 2j23A1 ILE 36 HD13 0.04 -0.00 -0.14 -0.04 0.88 0.73 2j23A1 GLY 37 H 0.05 0.55 -0.10 -0.55 8.43 8.38 2j23A1 GLY 37 HA2 0.11 -0.03 0.34 -0.51 4.01 3.92 2j23A1 GLY 37 HA3 -0.02 0.13 0.27 -0.51 4.01 3.88 2j23A1 PRO 38 HA 0.01 0.05 0.48 -0.51 4.44 4.46 2j23A1 PRO 38 HB2 0.01 0.06 -0.05 -0.04 2.28 2.27 2j23A1 PRO 38 HB3 -0.00 0.02 0.04 -0.04 2.02 2.03 2j23A1 PRO 38 HG2 0.00 0.15 0.06 -0.04 2.03 2.20 2j23A1 PRO 38 HG3 -0.02 -0.01 0.02 -0.04 2.03 1.98 2j23A1 PRO 38 HD2 0.02 0.18 -0.50 -0.04 3.68 3.34 2j23A1 PRO 38 HD3 -0.01 0.08 -0.03 -0.04 3.65 3.65 2j23A1 VAL 39 H 0.06 0.26 -0.39 -0.55 8.24 7.62 2j23A1 VAL 39 HA 0.02 0.05 0.47 -0.75 4.13 3.92 2j23A1 VAL 39 HB 0.07 0.15 0.15 -0.04 2.12 2.45 2j23A1 VAL 39 HG13 0.03 -0.02 -0.08 -0.04 0.97 0.85 2j23A1 VAL 39 HG23 0.03 0.03 0.05 -0.04 0.95 1.02 2j23A1 PHE 40 H 0.23 0.54 -0.07 -0.55 8.34 8.49 2j23A1 PHE 40 HA 0.06 -0.00 0.35 -0.75 4.62 4.27 2j23A1 PHE 40 HB2 0.12 -0.02 0.06 -0.04 3.15 3.26 2j23A1 PHE 40 HB3 0.11 0.16 0.13 -0.04 3.06 3.42 2j23A1 PHE 40 HD2 0.02 -0.00 -0.10 -0.04 7.28 7.16 2j23A1 PHE 40 HE2 0.00 0.02 -0.14 -0.04 7.38 7.22 2j23A1 PHE 40 HZ 0.03 0.12 -0.04 -0.04 7.32 7.39 2j23A1 GLU 41 H 0.11 0.51 -0.23 -0.55 8.60 8.45 2j23A1 GLU 41 HA -0.16 0.01 0.39 -0.75 4.29 3.77 2j23A1 GLU 41 HB2 -0.02 0.12 0.12 -0.04 2.09 2.28 2j23A1 GLU 41 HB3 -0.07 -0.03 -0.05 -0.04 1.99 1.81 2j23A1 GLU 41 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 2j23A1 GLU 41 HG3 0.07 0.08 -0.00 -0.04 2.34 2.45 2j23A1 LYS 42 H -0.04 0.50 -0.17 -0.55 8.42 8.16 2j23A1 LYS 42 HA -0.09 0.02 0.48 -0.75 4.32 3.98 2j23A1 LYS 42 HB2 -0.03 0.07 0.12 -0.04 1.87 1.98 2j23A1 LYS 42 HB3 -0.05 -0.05 0.01 -0.04 1.79 1.66 2j23A1 LYS 42 HG2 -0.02 0.26 0.08 -0.04 1.46 1.73 2j23A1 LYS 42 HG3 -0.02 -0.06 0.00 -0.04 1.46 1.34 2j23A1 LYS 42 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.59 2j23A1 LYS 42 HD3 -0.05 -0.03 -0.10 -0.04 1.68 1.47 2j23A1 LYS 42 HE2 -0.02 0.01 -0.03 -0.04 2.99 2.91 2j23A1 LYS 42 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2j23A1 ILE 43 H -0.08 0.59 -0.14 -0.55 8.25 8.07 2j23A1 ILE 43 HA -0.09 -0.01 0.47 -0.75 4.18 3.80 2j23A1 ILE 43 HB 0.04 0.10 0.08 -0.04 1.89 2.06 2j23A1 ILE 43 HG12 0.01 -0.05 -0.01 -0.04 1.49 1.40 2j23A1 ILE 43 HG13 0.00 0.16 0.03 -0.04 1.21 1.36 2j23A1 ILE 43 HG23 0.14 -0.02 -0.07 -0.04 0.93 0.95 2j23A1 ILE 43 HD13 0.06 -0.03 -0.13 -0.04 0.88 0.74 2j23A1 SER 44 H -0.52 0.43 -0.33 -0.55 8.46 7.49 2j23A1 SER 44 HA -1.94 0.06 0.34 -0.75 4.49 2.20 2j23A1 SER 44 HB2 -0.83 -0.01 0.01 -0.04 3.95 3.07 2j23A1 SER 44 HB3 -0.96 0.02 0.05 -0.04 3.93 2.99 2j23A1 ASP 45 H -0.28 0.37 -0.50 -0.55 8.40 7.45 2j23A1 ASP 45 HA -0.18 -0.04 0.66 -0.75 4.63 4.32 2j23A1 ASP 45 HB2 -0.12 0.27 0.13 -0.04 2.71 2.94 2j23A1 ASP 45 HB3 -0.09 -0.07 0.11 -0.04 2.70 2.61 2j23A1 THR 46 H -0.19 0.45 -0.27 -0.55 8.28 7.72 2j23A1 THR 46 HA -0.06 0.13 0.65 -0.75 4.39 4.35 2j23A1 THR 46 HB -0.03 -0.02 0.17 -0.04 4.32 4.40 2j23A1 THR 46 HG23 -0.05 0.02 0.06 -0.04 1.22 1.20 2j23A1 PRO 47 HA -0.02 0.11 0.48 -0.51 4.44 4.50 2j23A1 PRO 47 HB2 0.00 0.03 0.03 -0.04 2.28 2.30 2j23A1 PRO 47 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 2j23A1 PRO 47 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 2j23A1 PRO 47 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 2j23A1 PRO 47 HD2 -0.02 0.07 0.22 -0.04 3.68 3.91 2j23A1 PRO 47 HD3 -0.03 0.16 0.22 -0.04 3.65 3.97 2j23A1 ALA 48 H 0.01 0.07 -0.39 -0.55 8.40 7.54 2j23A1 ALA 48 HA 0.07 0.11 0.41 -0.75 4.34 4.18 2j23A1 ALA 48 HB3 0.13 0.03 -0.02 -0.04 1.41 1.51 2j23A1 GLY 49 H -0.04 0.50 -0.34 -0.55 8.43 8.01 2j23A1 GLY 49 HA2 0.18 0.17 0.51 -0.51 4.01 4.36 2j23A1 GLY 49 HA3 -0.18 0.23 0.36 -0.51 4.01 3.91 2j23A1 ASP 50 H 0.01 0.36 -0.38 -0.55 8.40 7.85 2j23A1 ASP 50 HA 0.01 0.09 0.66 -0.75 4.63 4.63 2j23A1 ASP 50 HB2 0.01 0.16 0.12 -0.04 2.71 2.97 2j23A1 ASP 50 HB3 0.01 -0.07 0.05 -0.04 2.70 2.65 2j23A1 LYS 51 H 0.07 0.23 -0.16 -0.55 8.42 8.01 2j23A1 LYS 51 HA 0.05 0.08 0.77 -0.75 4.32 4.47 2j23A1 LYS 51 HB2 0.07 0.03 0.21 -0.04 1.87 2.15 2j23A1 LYS 51 HB3 0.07 0.02 0.07 -0.04 1.79 1.90 2j23A1 LYS 51 HG2 0.04 -0.09 -0.07 -0.04 1.46 1.29 2j23A1 LYS 51 HG3 0.04 0.06 0.07 -0.04 1.46 1.58 2j23A1 LYS 51 HD2 0.04 -0.00 0.08 -0.04 1.69 1.77 2j23A1 LYS 51 HD3 0.03 -0.09 0.01 -0.04 1.68 1.58 2j23A1 LYS 51 HE2 0.03 -0.11 0.00 -0.04 2.99 2.87 2j23A1 LYS 51 HE3 0.03 0.00 0.03 -0.04 2.99 3.02 2j23A1 VAL 52 H 0.15 0.52 0.18 -0.55 8.24 8.54 2j23A1 VAL 52 HA 0.11 0.35 0.94 -0.75 4.13 4.78 2j23A1 VAL 52 HB 0.20 -0.01 -0.00 -0.04 2.12 2.27 2j23A1 VAL 52 HG13 -0.06 -0.03 -0.34 -0.04 0.97 0.50 2j23A1 VAL 52 HG23 0.15 -0.02 -0.19 -0.04 0.95 0.85 2j23A1 GLY 53 H 0.13 0.53 0.32 -0.55 8.43 8.86 2j23A1 GLY 53 HA2 0.11 0.16 0.75 -0.51 4.01 4.51 2j23A1 GLY 53 HA3 0.21 -0.01 0.34 -0.51 4.01 4.04 2j23A1 PHE 54 H 0.02 0.29 0.30 -0.55 8.34 8.40 2j23A1 PHE 54 HA 0.04 0.19 0.96 -0.75 4.62 5.05 2j23A1 PHE 54 HB2 -0.28 0.22 0.32 -0.04 3.15 3.38 2j23A1 PHE 54 HB3 -0.39 -0.11 0.03 -0.04 3.06 2.56 2j23A1 PHE 54 HD2 -0.87 0.06 -0.07 -0.04 7.28 6.36 2j23A1 PHE 54 HE2 -0.23 0.02 -0.21 -0.04 7.38 6.92 2j23A1 PHE 54 HZ -0.07 -0.05 -0.26 -0.04 7.32 6.90 2j23A1 TYR 55 H 0.37 0.61 0.45 -0.55 8.29 9.17 2j23A1 TYR 55 HA 0.13 0.19 1.02 -0.75 4.56 5.14 2j23A1 TYR 55 HB2 0.04 -0.01 -0.06 -0.04 3.06 3.00 2j23A1 TYR 55 HB3 0.03 -0.06 0.02 -0.04 2.98 2.93 2j23A1 TYR 55 HD2 0.04 0.07 -0.28 -0.04 7.15 6.94 2j23A1 TYR 55 HE2 0.02 0.01 -0.13 -0.04 6.85 6.71 2j23A1 LYS 56 H 0.20 0.55 0.35 -0.55 8.42 8.97 2j23A1 LYS 56 HA 0.02 0.18 0.97 -0.75 4.32 4.74 2j23A1 LYS 56 HB2 0.10 -0.00 0.02 -0.04 1.87 1.95 2j23A1 LYS 56 HB3 0.04 0.04 -0.07 -0.04 1.79 1.75 2j23A1 LYS 56 HG2 0.10 0.07 -0.19 -0.04 1.46 1.40 2j23A1 LYS 56 HG3 0.19 -0.09 -0.13 -0.04 1.46 1.39 2j23A1 LYS 56 HD2 -0.07 0.04 -0.19 -0.04 1.69 1.43 2j23A1 LYS 56 HD3 -0.05 0.01 -0.17 -0.04 1.68 1.43 2j23A1 LYS 56 HE2 -0.47 -0.07 -0.14 -0.04 2.99 2.28 2j23A1 LYS 56 HE3 -0.86 0.01 -0.11 -0.04 2.99 1.99 2j23A1 VAL 57 H -0.05 0.72 0.26 -0.55 8.24 8.63 2j23A1 VAL 57 HA -0.01 0.19 0.91 -0.75 4.13 4.47 2j23A1 VAL 57 HB -0.85 0.00 0.02 -0.04 2.12 1.25 2j23A1 VAL 57 HG13 -0.05 -0.02 -0.28 -0.04 0.97 0.57 2j23A1 VAL 57 HG23 -0.22 0.02 -0.17 -0.04 0.95 0.53 2j23A1 ASP 58 H -0.04 0.25 0.09 -0.55 8.40 8.15 2j23A1 ASP 58 HA -1.32 0.20 0.69 -0.75 4.63 3.45 2j23A1 ASP 58 HB2 -0.26 0.09 0.07 -0.04 2.71 2.57 2j23A1 ASP 58 HB3 -0.19 0.03 0.20 -0.04 2.70 2.70 2j23A1 VAL 59 H -0.45 0.72 0.37 -0.55 8.24 8.34 2j23A1 VAL 59 HA -0.05 0.08 0.25 -0.75 4.13 3.65 2j23A1 VAL 59 HB -0.19 -0.02 0.03 -0.04 2.12 1.90 2j23A1 VAL 59 HG13 -0.01 0.01 -0.16 -0.04 0.97 0.76 2j23A1 VAL 59 HG23 0.02 0.02 -0.01 -0.04 0.95 0.95 2j23A1 ASP 60 H -0.24 0.03 -0.15 -0.55 8.40 7.50 2j23A1 ASP 60 HA 0.01 0.15 0.40 -0.75 4.63 4.44 2j23A1 ASP 60 HB2 -0.09 -0.07 0.05 -0.04 2.71 2.55 2j23A1 ASP 60 HB3 0.02 0.09 -0.03 -0.04 2.70 2.73 2j23A1 GLU 61 H -0.14 0.08 -0.24 -0.55 8.60 7.75 2j23A1 GLU 61 HA -0.03 0.15 0.63 -0.75 4.29 4.28 2j23A1 GLU 61 HB2 -0.08 0.03 0.11 -0.04 2.09 2.11 2j23A1 GLU 61 HB3 -0.02 0.04 0.12 -0.04 1.99 2.08 2j23A1 GLU 61 HG2 -0.03 0.06 0.00 -0.04 2.34 2.33 2j23A1 GLU 61 HG3 -0.09 -0.14 -0.01 -0.04 2.34 2.06 2j23A1 GLN 62 H -0.06 0.30 -0.42 -0.55 8.47 7.74 2j23A1 GLN 62 HA -0.02 0.13 0.80 -0.75 4.36 4.52 2j23A1 GLN 62 HB2 -0.04 0.06 -0.00 -0.04 2.15 2.12 2j23A1 GLN 62 HB3 -0.03 -0.15 0.03 -0.04 2.02 1.83 2j23A1 GLN 62 HG2 -0.04 -0.02 -0.21 -0.04 2.40 2.09 2j23A1 GLN 62 HG3 -0.03 0.06 -0.05 -0.04 2.39 2.33 2j23A1 GLN 62 HE21 0.02 0.27 -0.06 -0.04 6.97 7.16 2j23A1 GLN 62 HE22 0.01 -0.06 -0.05 -0.04 7.69 7.54 2j23A1 SER 63 H -0.02 0.28 -0.12 -0.55 8.46 8.05 2j23A1 SER 63 HA -0.03 0.14 0.36 -0.75 4.49 4.21 2j23A1 SER 63 HB2 -0.03 0.03 0.03 -0.04 3.95 3.95 2j23A1 SER 63 HB3 -0.02 0.12 0.08 -0.04 3.93 4.07 2j23A1 GLN 64 H -0.03 0.09 -0.13 -0.55 8.47 7.86 2j23A1 GLN 64 HA -0.07 0.14 0.35 -0.75 4.36 4.03 2j23A1 GLN 64 HB2 -0.10 0.04 0.09 -0.04 2.15 2.13 2j23A1 GLN 64 HB3 -0.04 -0.09 0.06 -0.04 2.02 1.90 2j23A1 GLN 64 HG2 -0.33 0.03 -0.18 -0.04 2.40 1.87 2j23A1 GLN 64 HG3 -0.23 0.05 0.04 -0.04 2.39 2.21 2j23A1 GLN 64 HE21 -0.73 0.01 -0.02 -0.04 6.97 6.19 2j23A1 GLN 64 HE22 -0.72 0.05 -0.03 -0.04 7.69 6.96 2j23A1 ILE 65 H -0.01 0.04 -0.25 -0.55 8.25 7.49 2j23A1 ILE 65 HA -0.15 0.10 0.40 -0.75 4.18 3.77 2j23A1 ILE 65 HB -0.11 0.09 0.03 -0.04 1.89 1.86 2j23A1 ILE 65 HG12 -0.41 0.06 -0.03 -0.04 1.49 1.07 2j23A1 ILE 65 HG13 0.04 -0.15 -0.06 -0.04 1.21 1.00 2j23A1 ILE 65 HG23 -0.73 0.02 -0.20 -0.04 0.93 -0.02 2j23A1 ILE 65 HD13 -0.08 0.02 -0.23 -0.04 0.88 0.55 2j23A1 ALA 66 H -0.04 0.54 -0.11 -0.55 8.40 8.26 2j23A1 ALA 66 HA -0.14 -0.01 0.36 -0.75 4.34 3.80 2j23A1 ALA 66 HB3 -0.03 0.00 0.07 -0.04 1.41 1.41 2j23A1 GLN 67 H -0.04 0.59 -0.19 -0.55 8.47 8.28 2j23A1 GLN 67 HA -0.04 0.04 0.49 -0.75 4.36 4.09 2j23A1 GLN 67 HB2 -0.03 0.05 0.14 -0.04 2.15 2.26 2j23A1 GLN 67 HB3 -0.03 -0.01 0.01 -0.04 2.02 1.96 2j23A1 GLN 67 HG2 -0.03 -0.00 0.01 -0.04 2.40 2.34 2j23A1 GLN 67 HG3 -0.03 -0.03 0.02 -0.04 2.39 2.32 2j23A1 GLN 67 HE21 -0.02 -0.03 -0.03 -0.04 6.97 6.84 2j23A1 GLN 67 HE22 -0.02 -0.00 -0.02 -0.04 7.69 7.61 2j23A1 GLU 68 H -0.01 0.44 -0.09 -0.55 8.60 8.39 2j23A1 GLU 68 HA 0.04 0.03 0.41 -0.75 4.29 4.02 2j23A1 GLU 68 HB2 0.12 -0.05 0.12 -0.04 2.09 2.24 2j23A1 GLU 68 HB3 0.11 0.03 0.15 -0.04 1.99 2.23 2j23A1 GLU 68 HG2 0.21 0.05 -0.21 -0.04 2.34 2.34 2j23A1 GLU 68 HG3 0.14 -0.01 0.04 -0.04 2.34 2.46 2j23A1 VAL 69 H -0.05 0.49 -0.14 -0.55 8.24 7.99 2j23A1 VAL 69 HA 0.10 0.07 0.41 -0.75 4.13 3.95 2j23A1 VAL 69 HB -0.27 -0.02 0.04 -0.04 2.12 1.82 2j23A1 VAL 69 HG13 -0.16 -0.02 -0.12 -0.04 0.97 0.62 2j23A1 VAL 69 HG23 0.23 0.01 -0.05 -0.04 0.95 1.10 2j23A1 GLY 70 H -0.08 0.34 -0.27 -0.55 8.43 7.87 2j23A1 GLY 70 HA2 -0.05 0.04 0.24 -0.51 4.01 3.73 2j23A1 GLY 70 HA3 -0.05 0.08 0.46 -0.51 4.01 4.00 2j23A1 ILE 71 H -0.16 0.29 0.09 -0.55 8.25 7.91 2j23A1 ILE 71 HA -0.18 0.01 0.33 -0.75 4.18 3.58 2j23A1 ILE 71 HB -0.15 -0.02 0.09 -0.04 1.89 1.77 2j23A1 ILE 71 HG12 -0.46 0.10 0.07 -0.04 1.49 1.15 2j23A1 ILE 71 HG13 -0.55 -0.09 0.02 -0.04 1.21 0.54 2j23A1 ILE 71 HG23 -0.13 -0.03 -0.11 -0.04 0.93 0.62 2j23A1 ILE 71 HD13 -0.86 0.02 -0.09 -0.04 0.88 -0.09 2j23A1 ARG 72 H -0.07 0.08 0.22 -0.55 8.46 8.13 2j23A1 ARG 72 HA -0.02 0.19 0.82 -0.75 4.34 4.58 2j23A1 ARG 72 HB2 -0.02 -0.03 0.04 -0.04 1.90 1.85 2j23A1 ARG 72 HB3 -0.01 -0.04 0.11 -0.04 1.80 1.82 2j23A1 ARG 72 HG2 -0.02 -0.02 -0.08 -0.04 1.67 1.52 2j23A1 ARG 72 HG3 -0.04 0.29 -0.16 -0.04 1.67 1.72 2j23A1 ARG 72 HD2 -0.02 -0.01 0.01 -0.04 3.22 3.15 2j23A1 ARG 72 HD3 -0.01 -0.07 -0.00 -0.04 3.22 3.10 2j23A1 ALA 73 H -0.05 0.21 0.11 -0.55 8.40 8.12 2j23A1 ALA 73 HA -0.00 0.12 0.53 -0.75 4.34 4.24 2j23A1 ALA 73 HB3 -0.00 0.03 -0.10 -0.04 1.41 1.30 2j23A1 MET 74 H -0.04 0.27 0.11 -0.55 8.47 8.27 2j23A1 MET 74 HA -0.10 0.12 0.72 -0.75 4.52 4.50 2j23A1 MET 74 HB2 -0.24 0.00 -0.03 -0.04 2.15 1.83 2j23A1 MET 74 HB3 -0.24 0.00 -0.03 -0.04 2.03 1.73 2j23A1 MET 74 HG2 -0.12 0.16 -0.04 -0.04 2.63 2.59 2j23A1 MET 74 HG3 -0.12 0.05 -0.45 -0.04 2.56 2.00 2j23A1 MET 74 HE3 -0.56 0.02 -0.17 -0.04 2.10 1.35 2j23A1 PRO 75 HA -0.13 0.30 0.54 -0.51 4.44 4.64 2j23A1 PRO 75 HB2 -0.46 0.10 -0.11 -0.04 2.28 1.77 2j23A1 PRO 75 HB3 -0.15 -0.01 0.06 -0.04 2.02 1.88 2j23A1 PRO 75 HG2 0.06 0.04 -0.24 -0.04 2.03 1.84 2j23A1 PRO 75 HG3 0.03 0.02 -0.17 -0.04 2.03 1.86 2j23A1 PRO 75 HD2 0.01 0.05 0.29 -0.04 3.68 3.98 2j23A1 PRO 75 HD3 -0.02 -0.05 0.08 -0.04 3.65 3.61 2j23A1 THR 76 H -0.17 0.45 0.37 -0.55 8.28 8.38 2j23A1 THR 76 HA -0.04 0.17 0.78 -0.75 4.39 4.54 2j23A1 THR 76 HB -0.09 -0.05 0.18 -0.04 4.32 4.32 2j23A1 THR 76 HG23 -0.01 0.01 -0.19 -0.04 1.22 0.99 2j23A1 PHE 77 H 0.20 0.74 0.31 -0.55 8.34 9.03 2j23A1 PHE 77 HA -0.02 0.33 1.03 -0.75 4.62 5.20 2j23A1 PHE 77 HB2 0.06 -0.04 0.19 -0.04 3.15 3.31 2j23A1 PHE 77 HB3 -0.15 0.05 -0.02 -0.04 3.06 2.89 2j23A1 PHE 77 HD2 -0.31 0.11 -0.11 -0.04 7.28 6.93 2j23A1 PHE 77 HE2 -0.50 0.06 -0.12 -0.04 7.38 6.78 2j23A1 PHE 77 HZ -0.09 -0.05 -0.18 -0.04 7.32 6.95 2j23A1 VAL 78 H 0.19 0.57 0.34 -0.55 8.24 8.78 2j23A1 VAL 78 HA 0.08 0.25 1.18 -0.75 4.13 4.89 2j23A1 VAL 78 HB 0.44 -0.06 0.08 -0.04 2.12 2.55 2j23A1 VAL 78 HG13 -0.47 0.05 0.00 -0.04 0.97 0.51 2j23A1 VAL 78 HG23 -0.01 -0.01 -0.17 -0.04 0.95 0.72 2j23A1 PHE 79 H 0.12 0.63 0.36 -0.55 8.34 8.90 2j23A1 PHE 79 HA 0.04 0.36 1.07 -0.75 4.62 5.34 2j23A1 PHE 79 HB2 -0.29 -0.13 0.11 -0.04 3.15 2.80 2j23A1 PHE 79 HB3 -0.27 0.12 0.00 -0.04 3.06 2.87 2j23A1 PHE 79 HD2 -0.02 0.07 -0.24 -0.04 7.28 7.05 2j23A1 PHE 79 HE2 0.09 -0.01 -0.23 -0.04 7.38 7.19 2j23A1 PHE 79 HZ 0.08 -0.02 -0.24 -0.04 7.32 7.10 2j23A1 PHE 80 H 0.26 0.66 0.45 -0.55 8.34 9.16 2j23A1 PHE 80 HA 0.03 0.27 1.13 -0.75 4.62 5.29 2j23A1 PHE 80 HB2 -0.02 -0.03 0.03 -0.04 3.15 3.08 2j23A1 PHE 80 HB3 -0.04 0.06 -0.06 -0.04 3.06 2.98 2j23A1 PHE 80 HD2 0.04 0.08 -0.36 -0.04 7.28 7.00 2j23A1 PHE 80 HE2 0.28 -0.01 -0.15 -0.04 7.38 7.45 2j23A1 PHE 80 HZ 0.36 -0.05 -0.12 -0.04 7.32 7.47 2j23A1 LYS 81 H 0.13 0.60 0.27 -0.55 8.42 8.86 2j23A1 LYS 81 HA 0.07 0.26 0.55 -0.75 4.32 4.44 2j23A1 LYS 81 HB2 0.05 0.02 -0.15 -0.04 1.87 1.75 2j23A1 LYS 81 HB3 0.03 -0.06 -0.00 -0.04 1.79 1.72 2j23A1 LYS 81 HG2 0.03 -0.06 -0.14 -0.04 1.46 1.25 2j23A1 LYS 81 HG3 0.04 0.21 -0.02 -0.04 1.46 1.65 2j23A1 LYS 81 HD2 0.04 0.02 0.01 -0.04 1.69 1.72 2j23A1 LYS 81 HD3 0.03 -0.08 -0.04 -0.04 1.68 1.55 2j23A1 LYS 81 HE2 0.03 -0.09 0.01 -0.04 2.99 2.89 2j23A1 LYS 81 HE3 0.03 0.21 0.11 -0.04 2.99 3.30 2j23A1 ASN 82 H 0.02 0.77 -0.01 -0.55 8.53 8.76 2j23A1 ASN 82 HA -0.00 0.19 0.07 -0.75 4.76 4.27 2j23A1 ASN 82 HB2 0.02 0.07 -0.28 -0.04 2.88 2.66 2j23A1 ASN 82 HB3 0.01 -0.04 0.14 -0.04 2.79 2.86 2j23A1 ASN 82 HD21 0.02 -0.03 -0.05 -0.04 7.03 6.92 2j23A1 ASN 82 HD22 0.02 0.01 -0.12 -0.04 7.74 7.61 2j23A1 GLY 83 H -0.01 0.60 -0.09 -0.55 8.43 8.38 2j23A1 GLY 83 HA2 -0.08 -0.02 0.11 -0.51 4.01 3.50 2j23A1 GLY 83 HA3 -0.02 0.02 0.41 -0.51 4.01 3.90 2j23A1 GLN 84 H 0.09 0.47 -0.35 -0.55 8.47 8.13 2j23A1 GLN 84 HA 0.11 0.13 0.97 -0.75 4.36 4.81 2j23A1 GLN 84 HB2 0.03 0.02 -0.07 -0.04 2.15 2.09 2j23A1 GLN 84 HB3 0.04 -0.01 0.01 -0.04 2.02 2.01 2j23A1 GLN 84 HG2 0.03 0.24 -0.15 -0.04 2.40 2.47 2j23A1 GLN 84 HG3 0.02 -0.07 -0.04 -0.04 2.39 2.25 2j23A1 GLN 84 HE21 0.02 -0.11 -0.04 -0.04 6.97 6.80 2j23A1 GLN 84 HE22 0.02 0.42 0.05 -0.04 7.69 8.14 2j23A1 LYS 85 H 0.06 0.14 0.16 -0.55 8.42 8.22 2j23A1 LYS 85 HA -0.50 0.19 0.75 -0.75 4.32 4.01 2j23A1 LYS 85 HB2 -0.12 -0.00 0.12 -0.04 1.87 1.82 2j23A1 LYS 85 HB3 -0.05 -0.01 0.19 -0.04 1.79 1.87 2j23A1 LYS 85 HG2 -0.11 -0.04 -0.19 -0.04 1.46 1.07 2j23A1 LYS 85 HG3 -0.32 0.06 0.08 -0.04 1.46 1.23 2j23A1 LYS 85 HD2 -0.09 -0.06 -0.06 -0.04 1.69 1.44 2j23A1 LYS 85 HD3 -0.12 -0.02 0.01 -0.04 1.68 1.51 2j23A1 LYS 85 HE2 0.00 -0.00 0.05 -0.04 2.99 3.00 2j23A1 LYS 85 HE3 -0.03 -0.06 -0.00 -0.04 2.99 2.86 2j23A1 ILE 86 H -0.19 0.62 0.38 -0.55 8.25 8.51 2j23A1 ILE 86 HA -0.06 0.20 0.95 -0.75 4.18 4.52 2j23A1 ILE 86 HB -0.09 -0.03 0.05 -0.04 1.89 1.77 2j23A1 ILE 86 HG12 -0.10 0.02 -0.35 -0.04 1.49 1.02 2j23A1 ILE 86 HG13 -0.36 -0.04 -0.27 -0.04 1.21 0.50 2j23A1 ILE 86 HG23 -0.02 0.03 -0.16 -0.04 0.93 0.74 2j23A1 ILE 86 HD13 -0.18 0.01 -0.14 -0.04 0.88 0.53 2j23A1 ASP 87 H -0.10 0.33 0.30 -0.55 8.40 8.38 2j23A1 ASP 87 HA -0.01 0.09 0.46 -0.75 4.63 4.42 2j23A1 ASP 87 HB2 -0.22 0.14 -0.31 -0.04 2.71 2.28 2j23A1 ASP 87 HB3 -0.25 -0.07 -0.10 -0.04 2.70 2.24 2j23A1 THR 88 H 0.07 0.29 0.20 -0.55 8.28 8.30 2j23A1 THR 88 HA 0.17 0.31 0.98 -0.75 4.39 5.10 2j23A1 THR 88 HB 0.04 -0.03 0.04 -0.04 4.32 4.33 2j23A1 THR 88 HG23 0.03 -0.02 -0.17 -0.04 1.22 1.03 2j23A1 VAL 89 H 0.25 0.71 0.31 -0.55 8.24 8.96 2j23A1 VAL 89 HA 0.14 0.15 0.86 -0.75 4.13 4.52 2j23A1 VAL 89 HB 0.32 -0.05 0.12 -0.04 2.12 2.46 2j23A1 VAL 89 HG13 0.14 -0.01 -0.24 -0.04 0.97 0.82 2j23A1 VAL 89 HG23 0.21 0.02 -0.19 -0.04 0.95 0.95 2j23A1 VAL 90 H 0.10 0.19 0.09 -0.55 8.24 8.07 2j23A1 VAL 90 HA 0.08 0.12 0.96 -0.75 4.13 4.54 2j23A1 VAL 90 HB 0.05 -0.01 0.11 -0.04 2.12 2.23 2j23A1 VAL 90 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.76 2j23A1 VAL 90 HG23 0.03 0.01 -0.07 -0.04 0.95 0.87 2j23A1 GLY 91 H 0.07 0.65 0.20 -0.55 8.43 8.80 2j23A1 GLY 91 HA2 0.06 0.05 0.25 -0.51 4.01 3.86 2j23A1 GLY 91 HA3 0.07 0.08 0.28 -0.51 4.01 3.94 2j23A1 ALA 92 H 0.07 0.16 0.07 -0.55 8.40 8.16 2j23A1 ALA 92 HA 0.15 0.08 0.50 -0.75 4.34 4.31 2j23A1 ALA 92 HB3 0.07 0.01 0.16 -0.04 1.41 1.61 2j23A1 ASP 93 H 0.10 0.47 -0.10 -0.55 8.40 8.33 2j23A1 ASP 93 HA 0.04 0.21 0.83 -0.75 4.63 4.96 2j23A1 ASP 93 HB2 0.06 0.10 -0.21 -0.04 2.71 2.62 2j23A1 ASP 93 HB3 0.06 0.02 0.05 -0.04 2.70 2.80 2j23A1 PRO 94 HA -0.01 0.08 0.35 -0.51 4.44 4.36 2j23A1 PRO 94 HB2 0.01 0.07 -0.02 -0.04 2.28 2.30 2j23A1 PRO 94 HB3 0.02 0.06 0.06 -0.04 2.02 2.12 2j23A1 PRO 94 HG2 0.02 -0.01 0.09 -0.04 2.03 2.10 2j23A1 PRO 94 HG3 0.02 0.11 0.04 -0.04 2.03 2.16 2j23A1 PRO 94 HD2 0.03 0.15 0.21 -0.04 3.68 4.02 2j23A1 PRO 94 HD3 0.04 0.18 -0.14 -0.04 3.65 3.69 2j23A1 SER 95 H 0.01 0.15 -0.11 -0.55 8.46 7.97 2j23A1 SER 95 HA 0.01 0.12 0.47 -0.75 4.49 4.34 2j23A1 SER 95 HB2 0.01 0.06 0.04 -0.04 3.95 4.02 2j23A1 SER 95 HB3 0.01 0.03 0.07 -0.04 3.93 4.01 2j23A1 LYS 96 H 0.02 0.08 -0.22 -0.55 8.42 7.74 2j23A1 LYS 96 HA 0.01 0.09 0.45 -0.75 4.32 4.12 2j23A1 LYS 96 HB2 0.04 0.04 0.06 -0.04 1.87 1.97 2j23A1 LYS 96 HB3 0.04 0.04 -0.01 -0.04 1.79 1.82 2j23A1 LYS 96 HG2 0.02 0.03 0.01 -0.04 1.46 1.47 2j23A1 LYS 96 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 2j23A1 LYS 96 HD2 0.04 0.03 0.02 -0.04 1.69 1.73 2j23A1 LYS 96 HD3 0.03 0.03 0.03 -0.04 1.68 1.73 2j23A1 LYS 96 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 2j23A1 LYS 96 HE3 0.02 0.03 0.01 -0.04 2.99 3.01 2j23A1 LEU 97 H -0.00 0.48 -0.18 -0.55 8.37 8.12 2j23A1 LEU 97 HA 0.03 0.05 0.43 -0.75 4.35 4.10 2j23A1 LEU 97 HB2 -0.23 0.02 0.03 -0.04 1.64 1.42 2j23A1 LEU 97 HB3 -0.08 0.05 0.11 -0.04 1.64 1.68 2j23A1 LEU 97 HG -0.05 0.03 -0.28 -0.04 1.64 1.30 2j23A1 LEU 97 HD13 -0.43 -0.01 -0.05 -0.04 0.93 0.41 2j23A1 LEU 97 HD23 -0.39 -0.01 -0.10 -0.04 0.89 0.34 2j23A1 GLN 98 H 0.01 0.58 -0.09 -0.55 8.47 8.42 2j23A1 GLN 98 HA 0.06 0.03 0.38 -0.75 4.36 4.08 2j23A1 GLN 98 HB2 0.02 0.01 0.11 -0.04 2.15 2.25 2j23A1 GLN 98 HB3 0.01 0.06 0.14 -0.04 2.02 2.19 2j23A1 GLN 98 HG2 0.01 -0.01 -0.03 -0.04 2.40 2.33 2j23A1 GLN 98 HG3 0.01 -0.00 -0.22 -0.04 2.39 2.14 2j23A1 GLN 98 HE21 0.03 0.01 -0.00 -0.04 6.97 6.97 2j23A1 GLN 98 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 2j23A1 ALA 99 H 0.01 0.56 -0.18 -0.55 8.40 8.25 2j23A1 ALA 99 HA -0.02 0.01 0.38 -0.75 4.34 3.96 2j23A1 ALA 99 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 2j23A1 ALA 100 H 0.01 0.47 -0.29 -0.55 8.40 8.05 2j23A1 ALA 100 HA -0.23 0.03 0.43 -0.75 4.34 3.81 2j23A1 ALA 100 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 2j23A1 ILE 101 H 0.13 0.53 -0.14 -0.55 8.25 8.22 2j23A1 ILE 101 HA 0.31 0.04 0.37 -0.75 4.18 4.14 2j23A1 ILE 101 HB 0.14 0.05 0.12 -0.04 1.89 2.16 2j23A1 ILE 101 HG12 0.20 0.00 -0.09 -0.04 1.49 1.56 2j23A1 ILE 101 HG13 0.36 0.05 -0.03 -0.04 1.21 1.55 2j23A1 ILE 101 HG23 0.22 -0.00 -0.18 -0.04 0.93 0.93 2j23A1 ILE 101 HD13 0.21 -0.03 -0.15 -0.04 0.88 0.87 2j23A1 THR 102 H 0.01 0.57 -0.19 -0.55 8.28 8.12 2j23A1 THR 102 HA 0.02 0.02 0.35 -0.75 4.39 4.03 2j23A1 THR 102 HB -0.03 0.10 0.12 -0.04 4.32 4.47 2j23A1 THR 102 HG23 -0.02 -0.02 -0.09 -0.04 1.22 1.06 2j23A1 GLN 103 H -0.15 0.51 -0.16 -0.55 8.47 8.13 2j23A1 GLN 103 HA -0.16 -0.03 0.38 -0.75 4.36 3.80 2j23A1 GLN 103 HB2 -0.26 -0.02 0.13 -0.04 2.15 1.95 2j23A1 GLN 103 HB3 -0.60 0.11 0.19 -0.04 2.02 1.69 2j23A1 GLN 103 HG2 -0.53 -0.05 -0.03 -0.04 2.40 1.75 2j23A1 GLN 103 HG3 -0.73 0.05 -0.29 -0.04 2.39 1.38 2j23A1 GLN 103 HE21 -0.09 -0.04 0.01 -0.04 6.97 6.81 2j23A1 GLN 103 HE22 -0.14 0.03 -0.03 -0.04 7.69 7.51 2j23A1 HIS 104 H -0.22 0.50 -0.26 -0.55 8.41 7.88 2j23A1 HIS 104 HA -0.04 0.12 0.50 -0.75 4.63 4.45 2j23A1 HIS 104 HB2 -0.05 0.03 0.01 -0.04 3.26 3.21 2j23A1 HIS 104 HB3 0.02 -0.03 0.09 -0.04 3.20 3.23 2j23A1 HIS 104 HD2 -1.45 -0.01 -0.11 -0.04 6.97 5.36 2j23A1 HIS 104 HE1 -0.14 0.02 -0.08 -0.04 7.75 7.51 2j23A1 SER 105 H 0.03 0.30 -0.43 -0.55 8.46 7.82 2j23A1 SER 105 HA 0.09 0.20 0.81 -0.75 4.49 4.84 2j23A1 SER 105 HB2 0.08 -0.10 0.18 -0.04 3.95 4.07 2j23A1 SER 105 HB3 0.12 0.00 0.02 -0.04 3.93 4.04 2j23A1 ALA 106 H 0.01 0.25 -0.31 -0.55 8.40 7.80 2j23A1 ALA 106 HA 0.01 0.06 0.27 -0.75 4.34 3.92 2j23A1 ALA 106 HB3 -0.01 0.02 0.08 -0.04 1.41 1.45