============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 4 1.000 82.825 20.766 -18.821 -99.200 -91.000 HIS 38 0.900 63.000 -7.793 1.462 -99.200 -91.000 PHE 45 1.000 70.788 -5.978 -10.246 -99.200 -91.000 PHE 46 1.000 69.168 0.104 -12.594 -99.200 -91.000 TRP 58 1.040 71.472 -12.521 -19.037 -99.200 -91.000 TRP6 58 1.020 71.991 -14.349 -20.506 -99.200 -91.000 TYR 60 0.840 63.967 -19.504 -19.828 -99.200 -91.000 HIS 64 0.900 67.002 -22.669 -15.935 -99.200 -91.000 HIS 72 0.900 68.992 -23.097 -0.555 -99.200 -91.000 HIS 92 0.900 84.928 -6.097 -0.664 -99.200 -91.000 TYR 104 0.840 85.529 -0.666 13.234 -99.200 -91.000 TYR 125 0.840 79.388 -19.963 0.415 -99.200 -91.000 PHE 127 1.000 82.110 -13.328 -3.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3mA18 MET 1 H -0.03 0.00 0.04 -0.55 8.47 7.93 2k3mA18 MET 1 HA 0.00 0.02 0.13 -0.75 4.52 3.92 2k3mA18 MET 1 HB2 0.09 -0.15 0.07 -0.04 2.15 2.11 2k3mA18 MET 1 HB3 0.03 0.05 0.09 -0.04 2.03 2.16 2k3mA18 MET 1 HG2 -0.09 -0.01 -0.03 -0.04 2.63 2.45 2k3mA18 MET 1 HG3 -0.04 0.03 0.00 -0.04 2.56 2.52 2k3mA18 MET 1 HE3 -0.19 -0.00 -0.01 -0.04 2.10 1.86 2k3mA18 SER 2 H 0.06 0.14 0.06 -0.55 8.46 8.18 2k3mA18 SER 2 HA 0.03 0.22 0.79 -0.75 4.49 4.78 2k3mA18 SER 2 HB2 0.03 -0.00 0.02 -0.04 3.95 3.95 2k3mA18 SER 2 HB3 0.04 0.01 0.04 -0.04 3.93 3.98 2k3mA18 ASP 3 H 0.10 -0.00 -0.26 -0.55 8.40 7.70 2k3mA18 ASP 3 HA 0.06 0.06 0.33 -0.75 4.63 4.33 2k3mA18 ASP 3 HB2 0.02 -0.02 0.05 -0.04 2.71 2.71 2k3mA18 ASP 3 HB3 0.03 0.22 0.27 -0.04 2.70 3.17 2k3mA18 PHE 4 H 0.13 0.29 0.09 -0.55 8.34 8.30 2k3mA18 PHE 4 HA 0.00 0.14 0.67 -0.75 4.62 4.68 2k3mA18 PHE 4 HB2 0.00 -0.07 -0.27 -0.04 3.15 2.77 2k3mA18 PHE 4 HB3 0.00 0.00 -0.09 -0.04 3.06 2.94 2k3mA18 PHE 4 HD2 0.00 0.01 -0.07 -0.04 7.28 7.18 2k3mA18 PHE 4 HE2 0.00 -0.01 -0.00 -0.04 7.38 7.33 2k3mA18 PHE 4 HZ 0.00 -0.00 0.01 -0.04 7.32 7.29 2k3mA18 ASP 5 H -0.39 0.29 0.17 -0.55 8.40 7.92 2k3mA18 ASP 5 HA 0.08 0.10 0.60 -0.75 4.63 4.66 2k3mA18 ASP 5 HB2 -0.05 0.02 -0.10 -0.04 2.71 2.54 2k3mA18 ASP 5 HB3 0.00 0.00 0.04 -0.04 2.70 2.71 2k3mA18 THR 6 H 0.05 0.15 0.14 -0.55 8.28 8.06 2k3mA18 THR 6 HA 0.07 0.19 0.48 -0.75 4.39 4.38 2k3mA18 THR 6 HB 0.03 -0.15 0.07 -0.04 4.32 4.22 2k3mA18 THR 6 HG23 0.05 0.02 0.12 -0.04 1.22 1.36 2k3mA18 GLU 7 H 0.02 0.22 0.19 -0.55 8.60 8.49 2k3mA18 GLU 7 HA -0.02 0.12 0.47 -0.75 4.29 4.10 2k3mA18 GLU 7 HB2 0.01 0.10 0.19 -0.04 2.09 2.34 2k3mA18 GLU 7 HB3 0.01 -0.08 0.19 -0.04 1.99 2.07 2k3mA18 GLU 7 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 2k3mA18 GLU 7 HG3 -0.00 0.09 0.04 -0.04 2.34 2.43 2k3mA18 ARG 8 H 0.01 0.15 0.01 -0.55 8.46 8.08 2k3mA18 ARG 8 HA -0.00 0.07 0.37 -0.75 4.34 4.02 2k3mA18 ARG 8 HB2 0.00 0.09 0.09 -0.04 1.90 2.05 2k3mA18 ARG 8 HB3 0.01 -0.03 0.14 -0.04 1.80 1.87 2k3mA18 ARG 8 HG2 0.01 -0.12 -0.09 -0.04 1.67 1.42 2k3mA18 ARG 8 HG3 0.00 0.05 -0.27 -0.04 1.67 1.41 2k3mA18 ARG 8 HD2 0.00 0.06 -0.03 -0.04 3.22 3.21 2k3mA18 ARG 8 HD3 0.01 -0.00 0.01 -0.04 3.22 3.19 2k3mA18 VAL 9 H 0.00 -0.03 -0.37 -0.55 8.24 7.30 2k3mA18 VAL 9 HA -0.00 0.11 0.41 -0.75 4.13 3.90 2k3mA18 VAL 9 HB 0.00 0.08 -0.04 -0.04 2.12 2.13 2k3mA18 VAL 9 HG13 0.01 0.02 0.01 -0.04 0.97 0.97 2k3mA18 VAL 9 HG23 0.02 -0.00 0.07 -0.04 0.95 0.99 2k3mA18 SER 10 H -0.02 0.92 -0.13 -0.55 8.46 8.69 2k3mA18 SER 10 HA -0.04 0.02 0.35 -0.75 4.49 4.06 2k3mA18 SER 10 HB2 -0.09 0.07 -0.15 -0.04 3.95 3.74 2k3mA18 SER 10 HB3 -0.06 -0.20 0.10 -0.04 3.93 3.73 2k3mA18 ARG 11 H -0.03 0.31 0.18 -0.55 8.46 8.37 2k3mA18 ARG 11 HA -0.02 0.04 0.49 -0.75 4.34 4.09 2k3mA18 ARG 11 HB2 -0.02 -0.01 0.11 -0.04 1.90 1.94 2k3mA18 ARG 11 HB3 -0.01 0.02 0.09 -0.04 1.80 1.85 2k3mA18 ARG 11 HG2 -0.01 0.00 -0.23 -0.04 1.67 1.40 2k3mA18 ARG 11 HG3 -0.01 -0.03 -0.02 -0.04 1.67 1.57 2k3mA18 ARG 11 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.12 2k3mA18 ARG 11 HD3 -0.01 0.03 -0.03 -0.04 3.22 3.17 2k3mA18 ALA 12 H -0.01 0.26 0.05 -0.55 8.40 8.15 2k3mA18 ALA 12 HA -0.01 -0.04 0.36 -0.75 4.34 3.89 2k3mA18 ALA 12 HB3 -0.00 -0.02 0.14 -0.04 1.41 1.48 2k3mA18 VAL 13 H -0.01 0.37 -0.42 -0.55 8.24 7.63 2k3mA18 VAL 13 HA -0.01 -0.07 0.43 -0.75 4.13 3.73 2k3mA18 VAL 13 HB -0.01 0.23 0.25 -0.04 2.12 2.54 2k3mA18 VAL 13 HG13 -0.01 -0.03 -0.06 -0.04 0.97 0.83 2k3mA18 VAL 13 HG23 -0.00 -0.09 0.10 -0.04 0.95 0.92 2k3mA18 ALA 14 H -0.02 0.82 -0.01 -0.55 8.40 8.65 2k3mA18 ALA 14 HA -0.01 -0.03 0.42 -0.75 4.34 3.96 2k3mA18 ALA 14 HB3 -0.02 -0.04 0.17 -0.04 1.41 1.48 2k3mA18 ALA 15 H -0.01 0.72 0.11 -0.55 8.40 8.68 2k3mA18 ALA 15 HA -0.01 -0.01 0.39 -0.75 4.34 3.95 2k3mA18 ALA 15 HB3 -0.01 -0.03 0.05 -0.04 1.41 1.39 2k3mA18 ALA 16 H -0.01 0.67 -0.05 -0.55 8.40 8.47 2k3mA18 ALA 16 HA -0.00 -0.19 0.43 -0.75 4.34 3.82 2k3mA18 ALA 16 HB3 -0.00 -0.04 0.10 -0.04 1.41 1.43 2k3mA18 LEU 17 H -0.01 0.53 0.11 -0.55 8.37 8.45 2k3mA18 LEU 17 HA -0.01 -0.15 0.36 -0.75 4.35 3.80 2k3mA18 LEU 17 HB2 -0.01 -0.08 0.17 -0.04 1.64 1.68 2k3mA18 LEU 17 HB3 -0.01 -0.02 0.10 -0.04 1.64 1.67 2k3mA18 LEU 17 HG -0.00 -0.07 0.01 -0.04 1.64 1.53 2k3mA18 LEU 17 HD13 -0.00 -0.02 -0.04 -0.04 0.93 0.82 2k3mA18 LEU 17 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.73 2k3mA18 VAL 18 H -0.01 0.83 0.07 -0.55 8.24 8.59 2k3mA18 VAL 18 HA -0.01 -0.03 0.52 -0.75 4.13 3.85 2k3mA18 VAL 18 HB -0.00 -0.09 0.05 -0.04 2.12 2.03 2k3mA18 VAL 18 HG13 -0.01 -0.09 0.07 -0.04 0.97 0.89 2k3mA18 VAL 18 HG23 -0.00 -0.07 0.03 -0.04 0.95 0.86 2k3mA18 GLY 19 H -0.00 0.32 0.12 -0.55 8.43 8.33 2k3mA18 GLY 19 HA2 0.00 -0.04 0.36 -0.51 4.01 3.82 2k3mA18 GLY 19 HA3 0.00 -0.05 0.47 -0.51 4.01 3.92 2k3mA18 PRO 20 HA -0.00 0.18 0.55 -0.51 4.44 4.66 2k3mA18 PRO 20 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 2k3mA18 PRO 20 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 2k3mA18 PRO 20 HG2 0.00 0.01 -0.18 -0.04 2.03 1.82 2k3mA18 PRO 20 HG3 0.02 0.08 0.06 -0.04 2.03 2.15 2k3mA18 PRO 20 HD2 0.00 -0.00 0.19 -0.04 3.68 3.83 2k3mA18 PRO 20 HD3 0.01 0.13 0.24 -0.04 3.65 3.99 2k3mA18 GLY 21 H -0.00 0.17 -0.01 -0.55 8.43 8.04 2k3mA18 GLY 21 HA2 -0.01 0.06 0.41 -0.51 4.01 3.96 2k3mA18 GLY 21 HA3 -0.01 0.03 0.31 -0.51 4.01 3.83 2k3mA18 GLY 22 H -0.01 0.14 -0.01 -0.55 8.43 8.01 2k3mA18 GLY 22 HA2 -0.01 -0.04 0.28 -0.51 4.01 3.73 2k3mA18 GLY 22 HA3 -0.01 0.06 -0.45 -0.51 4.01 3.10 2k3mA18 VAL 23 H -0.01 0.60 -0.26 -0.55 8.24 8.02 2k3mA18 VAL 23 HA -0.02 -0.07 0.43 -0.75 4.13 3.72 2k3mA18 VAL 23 HB -0.02 -0.09 0.02 -0.04 2.12 2.00 2k3mA18 VAL 23 HG13 -0.03 -0.01 0.12 -0.04 0.97 1.00 2k3mA18 VAL 23 HG23 -0.01 0.02 0.14 -0.04 0.95 1.05 2k3mA18 ALA 24 H -0.01 0.25 -0.60 -0.55 8.40 7.50 2k3mA18 ALA 24 HA -0.01 -0.03 0.44 -0.75 4.34 3.98 2k3mA18 ALA 24 HB3 -0.01 -0.00 0.16 -0.04 1.41 1.52 2k3mA18 LEU 25 H -0.01 0.50 0.09 -0.55 8.37 8.40 2k3mA18 LEU 25 HA -0.01 -0.00 0.46 -0.75 4.35 4.05 2k3mA18 LEU 25 HB2 -0.00 0.01 -0.03 -0.04 1.64 1.58 2k3mA18 LEU 25 HB3 -0.01 -0.03 0.09 -0.04 1.64 1.66 2k3mA18 LEU 25 HG -0.01 0.24 0.22 -0.04 1.64 2.06 2k3mA18 LEU 25 HD13 -0.00 -0.03 -0.02 -0.04 0.93 0.84 2k3mA18 LEU 25 HD23 -0.01 -0.04 0.04 -0.04 0.89 0.84 2k3mA18 VAL 26 H -0.01 0.66 -0.05 -0.55 8.24 8.29 2k3mA18 VAL 26 HA -0.01 -0.01 0.40 -0.75 4.13 3.76 2k3mA18 VAL 26 HB -0.01 0.04 0.15 -0.04 2.12 2.26 2k3mA18 VAL 26 HG13 -0.00 -0.01 -0.09 -0.04 0.97 0.82 2k3mA18 VAL 26 HG23 -0.00 -0.01 0.02 -0.04 0.95 0.92 2k3mA18 VAL 27 H -0.01 0.58 0.03 -0.55 8.24 8.29 2k3mA18 VAL 27 HA -0.02 -0.04 0.42 -0.75 4.13 3.75 2k3mA18 VAL 27 HB -0.02 0.17 0.17 -0.04 2.12 2.40 2k3mA18 VAL 27 HG13 -0.03 -0.04 -0.02 -0.04 0.97 0.85 2k3mA18 VAL 27 HG23 -0.03 -0.06 0.13 -0.04 0.95 0.96 2k3mA18 LYS 28 H -0.01 0.58 -0.31 -0.55 8.42 8.12 2k3mA18 LYS 28 HA -0.02 -0.11 0.50 -0.75 4.32 3.94 2k3mA18 LYS 28 HB2 -0.01 0.05 0.30 -0.04 1.87 2.17 2k3mA18 LYS 28 HB3 -0.01 -0.08 0.01 -0.04 1.79 1.67 2k3mA18 LYS 28 HG2 -0.02 0.04 0.15 -0.04 1.46 1.58 2k3mA18 LYS 28 HG3 -0.01 -0.10 -0.04 -0.04 1.46 1.26 2k3mA18 LYS 28 HD2 -0.02 -0.02 0.04 -0.04 1.69 1.65 2k3mA18 LYS 28 HD3 -0.02 -0.08 0.10 -0.04 1.68 1.64 2k3mA18 LYS 28 HE2 -0.02 0.03 0.03 -0.04 2.99 2.99 2k3mA18 LYS 28 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 2k3mA18 VAL 29 H -0.01 0.73 0.09 -0.55 8.24 8.50 2k3mA18 VAL 29 HA -0.01 -0.01 0.42 -0.75 4.13 3.78 2k3mA18 VAL 29 HB -0.01 0.05 0.16 -0.04 2.12 2.28 2k3mA18 VAL 29 HG13 -0.00 -0.02 -0.08 -0.04 0.97 0.82 2k3mA18 VAL 29 HG23 -0.01 -0.03 0.08 -0.04 0.95 0.95 2k3mA18 CYS 30 H -0.01 0.73 -0.02 -0.55 8.50 8.65 2k3mA18 CYS 30 HA -0.00 -0.01 0.41 -0.75 4.58 4.22 2k3mA18 CYS 30 HB2 -0.00 -0.04 0.11 -0.04 2.97 2.99 2k3mA18 CYS 30 HB3 -0.01 -0.08 0.10 -0.04 2.97 2.94 2k3mA18 ALA 31 H -0.01 0.29 0.00 -0.55 8.40 8.14 2k3mA18 ALA 31 HA -0.02 -0.04 0.36 -0.75 4.34 3.89 2k3mA18 ALA 31 HB3 -0.03 -0.08 0.01 -0.04 1.41 1.28 2k3mA18 GLY 32 H -0.02 0.36 -0.04 -0.55 8.43 8.18 2k3mA18 GLY 32 HA2 -0.01 0.02 0.36 -0.51 4.01 3.87 2k3mA18 GLY 32 HA3 -0.01 0.08 0.57 -0.51 4.01 4.14 2k3mA18 LEU 33 H -0.02 0.09 0.13 -0.55 8.37 8.02 2k3mA18 LEU 33 HA -0.02 -0.07 0.39 -0.75 4.35 3.90 2k3mA18 LEU 33 HB2 -0.03 0.30 0.54 -0.04 1.64 2.42 2k3mA18 LEU 33 HB3 -0.02 -0.18 0.17 -0.04 1.64 1.56 2k3mA18 LEU 33 HG -0.02 -0.10 -0.54 -0.04 1.64 0.94 2k3mA18 LEU 33 HD13 -0.01 0.03 -0.03 -0.04 0.93 0.87 2k3mA18 LEU 33 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 2k3mA18 PRO 34 HA -0.05 0.13 0.25 -0.51 4.44 4.26 2k3mA18 PRO 34 HB2 -0.03 -0.01 -0.05 -0.04 2.28 2.14 2k3mA18 PRO 34 HB3 -0.03 0.01 0.04 -0.04 2.02 2.00 2k3mA18 PRO 34 HG2 -0.02 0.01 0.03 -0.04 2.03 2.00 2k3mA18 PRO 34 HG3 -0.03 0.08 -0.04 -0.04 2.03 2.00 2k3mA18 PRO 34 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 2k3mA18 PRO 34 HD3 -0.03 0.00 0.21 -0.04 3.65 3.80 2k3mA18 GLY 35 H -0.03 -0.06 -0.46 -0.55 8.43 7.33 2k3mA18 GLY 35 HA2 -0.03 0.01 0.35 -0.51 4.01 3.83 2k3mA18 GLY 35 HA3 -0.03 -0.07 0.30 -0.51 4.01 3.71 2k3mA18 VAL 36 H -0.04 0.01 -0.05 -0.55 8.24 7.61 2k3mA18 VAL 36 HA -0.10 0.12 0.71 -0.75 4.13 4.11 2k3mA18 VAL 36 HB 0.01 -0.14 0.04 -0.04 2.12 1.99 2k3mA18 VAL 36 HG13 -0.02 0.01 -0.04 -0.04 0.97 0.88 2k3mA18 VAL 36 HG23 0.10 0.00 0.05 -0.04 0.95 1.07 2k3mA18 ILE 37 H -0.51 -0.03 0.01 -0.55 8.25 7.18 2k3mA18 ILE 37 HA -0.14 -0.07 0.34 -0.75 4.18 3.55 2k3mA18 ILE 37 HB -0.10 0.24 0.11 -0.04 1.89 2.11 2k3mA18 ILE 37 HG12 -0.06 -0.11 -0.29 -0.04 1.49 0.98 2k3mA18 ILE 37 HG13 -0.04 -0.02 -0.03 -0.04 1.21 1.08 2k3mA18 ILE 37 HG23 -0.13 -0.08 -0.22 -0.04 0.93 0.46 2k3mA18 ILE 37 HD13 -0.04 0.01 -0.11 -0.04 0.88 0.70 2k3mA18 HIS 38 H 0.06 0.21 0.11 -0.55 8.41 8.24 2k3mA18 HIS 38 HA 0.02 0.18 0.79 -0.75 4.63 4.86 2k3mA18 HIS 38 HB2 0.01 -0.03 -0.04 -0.04 3.26 3.17 2k3mA18 HIS 38 HB3 0.02 0.06 -0.00 -0.04 3.20 3.23 2k3mA18 HIS 38 HD2 0.00 0.02 0.03 -0.04 6.97 6.99 2k3mA18 HIS 38 HE1 0.00 0.03 -0.04 -0.04 7.75 7.70 2k3mA18 THR 39 H 0.07 0.18 0.04 -0.55 8.28 8.02 2k3mA18 THR 39 HA 0.04 0.17 0.76 -0.75 4.39 4.61 2k3mA18 THR 39 HB 0.03 -0.02 -0.06 -0.04 4.32 4.23 2k3mA18 THR 39 HG23 0.01 0.00 -0.13 -0.04 1.22 1.07 2k3mA18 PRO 40 HA 0.04 0.09 0.35 -0.51 4.44 4.40 2k3mA18 PRO 40 HB2 0.02 -0.07 0.18 -0.04 2.28 2.37 2k3mA18 PRO 40 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2k3mA18 PRO 40 HG2 0.02 -0.02 0.15 -0.04 2.03 2.14 2k3mA18 PRO 40 HG3 0.02 0.06 0.11 -0.04 2.03 2.17 2k3mA18 PRO 40 HD2 0.03 0.10 0.18 -0.04 3.68 3.94 2k3mA18 PRO 40 HD3 0.04 0.21 0.19 -0.04 3.65 4.05 2k3mA18 ALA 41 H 0.02 0.08 0.09 -0.55 8.40 8.04 2k3mA18 ALA 41 HA 0.02 0.03 0.45 -0.75 4.34 4.09 2k3mA18 ALA 41 HB3 0.01 -0.00 0.09 -0.04 1.41 1.47 2k3mA18 ARG 42 H 0.03 0.29 0.30 -0.55 8.46 8.52 2k3mA18 ARG 42 HA -0.00 0.08 0.41 -0.75 4.34 4.07 2k3mA18 ARG 42 HB2 0.03 0.24 -0.57 -0.04 1.90 1.56 2k3mA18 ARG 42 HB3 0.04 -0.10 -0.16 -0.04 1.80 1.53 2k3mA18 ARG 42 HG2 -0.00 0.17 0.14 -0.04 1.67 1.94 2k3mA18 ARG 42 HG3 0.01 0.01 -0.15 -0.04 1.67 1.50 2k3mA18 ARG 42 HD2 -0.04 -0.26 0.08 -0.04 3.22 2.97 2k3mA18 ARG 42 HD3 -0.04 0.04 -0.04 -0.04 3.22 3.14 2k3mA18 ARG 43 H -0.01 0.22 0.10 -0.55 8.46 8.22 2k3mA18 ARG 43 HA 0.04 0.10 0.45 -0.75 4.34 4.17 2k3mA18 ARG 43 HB2 0.04 0.01 0.22 -0.04 1.90 2.14 2k3mA18 ARG 43 HB3 -0.04 -0.02 0.16 -0.04 1.80 1.87 2k3mA18 ARG 43 HG2 -0.09 -0.04 0.12 -0.04 1.67 1.62 2k3mA18 ARG 43 HG3 0.10 -0.09 0.03 -0.04 1.67 1.67 2k3mA18 ARG 43 HD2 0.27 0.09 0.12 -0.04 3.22 3.66 2k3mA18 ARG 43 HD3 0.19 -0.08 0.10 -0.04 3.22 3.38 2k3mA18 GLY 44 H 0.07 0.29 -1.33 -0.55 8.43 6.92 2k3mA18 GLY 44 HA2 0.10 0.05 0.32 -0.51 4.01 3.97 2k3mA18 GLY 44 HA3 0.13 0.08 0.48 -0.51 4.01 4.19 2k3mA18 PHE 45 H 0.20 0.22 -1.02 -0.55 8.34 7.19 2k3mA18 PHE 45 HA 0.09 0.12 0.32 -0.75 4.62 4.40 2k3mA18 PHE 45 HB2 0.07 0.21 0.11 -0.04 3.15 3.49 2k3mA18 PHE 45 HB3 0.10 -0.05 -0.36 -0.04 3.06 2.70 2k3mA18 PHE 45 HD2 0.10 0.10 -0.20 -0.04 7.28 7.25 2k3mA18 PHE 45 HE2 0.02 0.10 -0.33 -0.04 7.38 7.13 2k3mA18 PHE 45 HZ -0.05 0.01 -0.24 -0.04 7.32 7.00 2k3mA18 PHE 46 H -2.25 0.04 0.16 -0.55 8.34 5.74 2k3mA18 PHE 46 HA -0.83 0.02 0.26 -0.75 4.62 3.31 2k3mA18 PHE 46 HB2 -0.18 0.30 0.23 -0.04 3.15 3.46 2k3mA18 PHE 46 HB3 -0.25 -0.02 -0.13 -0.04 3.06 2.62 2k3mA18 PHE 46 HD2 -0.05 0.01 0.06 -0.04 7.28 7.26 2k3mA18 PHE 46 HE2 -0.00 0.00 0.05 -0.04 7.38 7.39 2k3mA18 PHE 46 HZ -0.00 -0.02 0.04 -0.04 7.32 7.30 2k3mA18 ARG 47 H -1.44 0.03 0.21 -0.55 8.46 6.71 2k3mA18 ARG 47 HA -0.28 0.07 0.37 -0.75 4.34 3.74 2k3mA18 ARG 47 HB2 -0.17 -0.04 -0.53 -0.04 1.90 1.12 2k3mA18 ARG 47 HB3 -0.11 0.06 -0.07 -0.04 1.80 1.64 2k3mA18 ARG 47 HG2 -0.11 -0.11 0.16 -0.04 1.67 1.57 2k3mA18 ARG 47 HG3 -0.25 0.22 0.30 -0.04 1.67 1.91 2k3mA18 ARG 47 HD2 -0.05 -0.02 0.03 -0.04 3.22 3.14 2k3mA18 ARG 47 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.13 2k3mA18 CYS 48 H -0.04 0.12 0.12 -0.55 8.50 8.15 2k3mA18 CYS 48 HA 0.02 0.01 0.33 -0.75 4.58 4.18 2k3mA18 CYS 48 HB2 0.09 0.09 0.42 -0.04 2.97 3.53 2k3mA18 CYS 48 HB3 0.02 0.05 0.10 -0.04 2.97 3.10 2k3mA18 ASN 49 H 0.05 0.14 0.06 -0.55 8.53 8.23 2k3mA18 ASN 49 HA 0.09 0.29 0.84 -0.75 4.76 5.23 2k3mA18 ASN 49 HB2 0.08 -0.04 -0.11 -0.04 2.88 2.76 2k3mA18 ASN 49 HB3 0.11 0.07 -0.14 -0.04 2.79 2.79 2k3mA18 ASN 49 HD21 0.16 0.12 -0.63 -0.04 7.03 6.63 2k3mA18 ASN 49 HD22 0.15 -0.08 -0.25 -0.04 7.74 7.52 2k3mA18 PRO 50 HA 0.06 0.05 0.30 -0.51 4.44 4.33 2k3mA18 PRO 50 HB2 0.11 0.01 0.16 -0.04 2.28 2.52 2k3mA18 PRO 50 HB3 0.04 0.06 0.10 -0.04 2.02 2.17 2k3mA18 PRO 50 HG2 0.07 0.03 0.06 -0.04 2.03 2.14 2k3mA18 PRO 50 HG3 -0.01 0.06 0.04 -0.04 2.03 2.08 2k3mA18 PRO 50 HD2 0.05 0.10 0.12 -0.04 3.68 3.91 2k3mA18 PRO 50 HD3 0.04 0.22 0.08 -0.04 3.65 3.96 2k3mA18 GLU 51 H 0.05 0.57 0.68 -0.55 8.60 9.36 2k3mA18 GLU 51 HA 0.04 0.03 0.37 -0.75 4.29 3.97 2k3mA18 GLU 51 HB2 0.07 -0.06 0.18 -0.04 2.09 2.24 2k3mA18 GLU 51 HB3 0.12 -0.10 -0.10 -0.04 1.99 1.87 2k3mA18 GLU 51 HG2 0.05 0.05 0.05 -0.04 2.34 2.45 2k3mA18 GLU 51 HG3 0.07 -0.04 0.13 -0.04 2.34 2.46 2k3mA18 ARG 52 H 0.05 0.10 -0.68 -0.55 8.46 7.38 2k3mA18 ARG 52 HA 0.02 0.16 0.70 -0.75 4.34 4.47 2k3mA18 ARG 52 HB2 0.04 -0.09 -0.21 -0.04 1.90 1.60 2k3mA18 ARG 52 HB3 0.01 0.02 -0.05 -0.04 1.80 1.74 2k3mA18 ARG 52 HG2 0.01 -0.04 -0.11 -0.04 1.67 1.50 2k3mA18 ARG 52 HG3 0.04 0.26 -0.40 -0.04 1.67 1.53 2k3mA18 ARG 52 HD2 0.03 -0.07 -0.05 -0.04 3.22 3.09 2k3mA18 ARG 52 HD3 0.06 -0.01 -0.11 -0.04 3.22 3.12 2k3mA18 ILE 53 H 0.02 0.10 0.07 -0.55 8.25 7.89 2k3mA18 ILE 53 HA 0.01 0.11 0.46 -0.75 4.18 4.01 2k3mA18 ILE 53 HB 0.01 0.04 0.06 -0.04 1.89 1.96 2k3mA18 ILE 53 HG12 0.03 -0.02 -0.08 -0.04 1.49 1.38 2k3mA18 ILE 53 HG13 0.03 0.04 -0.37 -0.04 1.21 0.87 2k3mA18 ILE 53 HG23 0.03 -0.02 -0.04 -0.04 0.93 0.86 2k3mA18 ILE 53 HD13 -0.00 -0.03 0.03 -0.04 0.88 0.84 2k3mA18 GLN 54 H -0.02 0.17 0.10 -0.55 8.47 8.17 2k3mA18 GLN 54 HA 0.33 0.05 0.25 -0.75 4.36 4.24 2k3mA18 GLN 54 HB2 -0.23 -0.02 0.19 -0.04 2.15 2.05 2k3mA18 GLN 54 HB3 -0.28 -0.03 0.02 -0.04 2.02 1.70 2k3mA18 GLN 54 HG2 -0.31 -0.04 -0.21 -0.04 2.40 1.80 2k3mA18 GLN 54 HG3 -0.16 -0.00 0.08 -0.04 2.39 2.27 2k3mA18 GLN 54 HE21 -0.82 -0.10 0.12 -0.04 6.97 6.12 2k3mA18 GLN 54 HE22 -0.77 0.51 0.21 -0.04 7.69 7.60 2k3mA18 ILE 55 H 0.07 0.55 0.41 -0.55 8.25 8.74 2k3mA18 ILE 55 HA 0.17 0.07 0.64 -0.75 4.18 4.30 2k3mA18 ILE 55 HB 0.08 0.02 -0.39 -0.04 1.89 1.56 2k3mA18 ILE 55 HG12 0.13 -0.10 0.03 -0.04 1.49 1.51 2k3mA18 ILE 55 HG13 0.13 0.05 0.08 -0.04 1.21 1.43 2k3mA18 ILE 55 HG23 0.03 0.03 -0.15 -0.04 0.93 0.81 2k3mA18 ILE 55 HD13 0.08 0.00 -0.05 -0.04 0.88 0.86 2k3mA18 GLY 56 H 0.16 0.16 0.08 -0.55 8.43 8.28 2k3mA18 GLY 56 HA2 0.08 -0.00 0.25 -0.51 4.01 3.83 2k3mA18 GLY 56 HA3 -0.10 0.25 0.81 -0.51 4.01 4.45 2k3mA18 ASP 57 H 0.14 0.03 -0.15 -0.55 8.40 7.87 2k3mA18 ASP 57 HA 0.11 0.10 0.55 -0.75 4.63 4.63 2k3mA18 ASP 57 HB2 0.25 0.19 0.04 -0.04 2.71 3.15 2k3mA18 ASP 57 HB3 0.35 -0.00 -0.10 -0.04 2.70 2.91 2k3mA18 TRP 58 H 0.31 0.27 0.18 -0.55 7.97 8.17 2k3mA18 TRP 58 HA 0.03 0.19 0.61 -0.75 4.62 4.69 2k3mA18 TRP 58 HB2 0.01 0.09 0.07 -0.04 3.23 3.36 2k3mA18 TRP 58 HB3 0.03 -0.29 0.11 -0.04 3.23 3.04 2k3mA18 TRP 58 HD1 0.01 -0.07 -0.64 -0.04 7.22 6.47 2k3mA18 TRP 58 HE1 0.00 0.01 -0.08 -0.04 10.20 10.10 2k3mA18 TRP 58 HE3 0.04 -0.15 0.03 -0.04 7.59 7.47 2k3mA18 TRP 58 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.42 2k3mA18 TRP 58 HZ3 0.02 0.01 0.00 -0.04 7.13 7.13 2k3mA18 TRP 58 HH2 0.01 0.03 -0.01 -0.04 7.19 7.18 2k3mA18 ARG 59 H 0.12 0.10 0.16 -0.55 8.46 8.29 2k3mA18 ARG 59 HA 0.09 0.27 0.65 -0.75 4.34 4.60 2k3mA18 ARG 59 HB2 0.04 -0.10 0.18 -0.04 1.90 1.98 2k3mA18 ARG 59 HB3 0.04 0.08 0.06 -0.04 1.80 1.95 2k3mA18 ARG 59 HG2 -0.05 0.07 0.04 -0.04 1.67 1.68 2k3mA18 ARG 59 HG3 -0.03 0.06 -0.03 -0.04 1.67 1.63 2k3mA18 ARG 59 HD2 -0.29 0.08 0.05 -0.04 3.22 3.03 2k3mA18 ARG 59 HD3 -0.30 -0.15 0.16 -0.04 3.22 2.88 2k3mA18 TYR 60 H 0.26 0.10 0.15 -0.55 8.29 8.25 2k3mA18 TYR 60 HA 0.07 0.23 0.68 -0.75 4.56 4.79 2k3mA18 TYR 60 HB2 0.04 0.06 0.08 -0.04 3.06 3.20 2k3mA18 TYR 60 HB3 0.10 -0.00 0.08 -0.04 2.98 3.11 2k3mA18 TYR 60 HD2 0.01 0.02 -0.01 -0.04 7.15 7.12 2k3mA18 TYR 60 HE2 -0.11 0.03 0.01 -0.04 6.85 6.74 2k3mA18 GLU 61 H 0.30 0.03 -0.18 -0.55 8.60 8.19 2k3mA18 GLU 61 HA -0.06 0.14 0.51 -0.75 4.29 4.13 2k3mA18 GLU 61 HB2 0.35 -0.08 0.06 -0.04 2.09 2.39 2k3mA18 GLU 61 HB3 -0.02 0.08 -0.03 -0.04 1.99 1.98 2k3mA18 GLU 61 HG2 0.04 0.02 -0.01 -0.04 2.34 2.35 2k3mA18 GLU 61 HG3 -0.24 0.05 0.01 -0.04 2.34 2.12 2k3mA18 VAL 62 H 0.06 0.16 -0.67 -0.55 8.24 7.25 2k3mA18 VAL 62 HA 0.04 0.06 0.31 -0.75 4.13 3.79 2k3mA18 VAL 62 HB 0.04 0.06 -0.05 -0.04 2.12 2.13 2k3mA18 VAL 62 HG13 0.09 0.04 0.02 -0.04 0.97 1.08 2k3mA18 VAL 62 HG23 0.02 -0.03 -0.02 -0.04 0.95 0.89 2k3mA18 ALA 63 H -0.07 0.16 -0.26 -0.55 8.40 7.69 2k3mA18 ALA 63 HA -0.02 0.15 0.30 -0.75 4.34 4.01 2k3mA18 ALA 63 HB3 -0.06 0.01 0.02 -0.04 1.41 1.34 2k3mA18 HIS 64 H -0.04 0.09 -0.21 -0.55 8.41 7.71 2k3mA18 HIS 64 HA -0.08 0.05 0.30 -0.75 4.63 4.14 2k3mA18 HIS 64 HB2 -0.18 -0.03 0.17 -0.04 3.26 3.18 2k3mA18 HIS 64 HB3 -0.08 0.01 -0.00 -0.04 3.20 3.08 2k3mA18 HIS 64 HD2 -0.17 -0.01 -0.00 -0.04 6.97 6.74 2k3mA18 HIS 64 HE1 0.04 0.01 -0.01 -0.04 7.75 7.74 2k3mA18 ASP 65 H 0.02 0.75 0.03 -0.55 8.40 8.65 2k3mA18 ASP 65 HA -0.04 0.01 0.50 -0.75 4.63 4.34 2k3mA18 ASP 65 HB2 -0.10 -0.11 0.08 -0.04 2.71 2.54 2k3mA18 ASP 65 HB3 -0.04 0.06 0.04 -0.04 2.70 2.72 2k3mA18 GLY 66 H -0.00 0.52 0.06 -0.55 8.43 8.46 2k3mA18 GLY 66 HA2 0.01 -0.04 0.40 -0.51 4.01 3.86 2k3mA18 GLY 66 HA3 0.02 0.08 0.48 -0.51 4.01 4.08 2k3mA18 ARG 67 H -0.02 0.68 -1.26 -0.55 8.46 7.30 2k3mA18 ARG 67 HA -0.02 0.04 0.56 -0.75 4.34 4.16 2k3mA18 ARG 67 HB2 -0.07 0.54 0.10 -0.04 1.90 2.43 2k3mA18 ARG 67 HB3 -0.05 -0.16 -0.06 -0.04 1.80 1.49 2k3mA18 ARG 67 HG2 -0.05 -0.32 0.14 -0.04 1.67 1.41 2k3mA18 ARG 67 HG3 -0.07 0.08 0.06 -0.04 1.67 1.70 2k3mA18 ARG 67 HD2 -0.20 0.09 0.06 -0.04 3.22 3.13 2k3mA18 ARG 67 HD3 -0.11 -0.06 0.06 -0.04 3.22 3.06 2k3mA18 LEU 68 H 0.01 0.16 -0.48 -0.55 8.37 7.51 2k3mA18 LEU 68 HA 0.05 0.01 0.25 -0.75 4.35 3.90 2k3mA18 LEU 68 HB2 0.05 0.05 0.05 -0.04 1.64 1.75 2k3mA18 LEU 68 HB3 0.03 0.00 0.08 -0.04 1.64 1.70 2k3mA18 LEU 68 HG 0.04 0.05 -0.37 -0.04 1.64 1.32 2k3mA18 LEU 68 HD13 0.05 0.01 -0.04 -0.04 0.93 0.91 2k3mA18 LEU 68 HD23 0.03 -0.06 -0.08 -0.04 0.89 0.74 2k3mA18 LEU 69 H 0.03 0.09 -0.78 -0.55 8.37 7.17 2k3mA18 LEU 69 HA 0.04 0.11 0.46 -0.75 4.35 4.20 2k3mA18 LEU 69 HB2 0.02 0.04 0.06 -0.04 1.64 1.72 2k3mA18 LEU 69 HB3 0.02 -0.13 0.13 -0.04 1.64 1.62 2k3mA18 LEU 69 HG 0.01 0.06 -0.06 -0.04 1.64 1.61 2k3mA18 LEU 69 HD13 0.00 0.00 -0.00 -0.04 0.93 0.89 2k3mA18 LEU 69 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.77 2k3mA18 ALA 70 H 0.03 0.07 0.05 -0.55 8.40 8.00 2k3mA18 ALA 70 HA 0.08 0.14 0.56 -0.75 4.34 4.37 2k3mA18 ALA 70 HB3 0.01 -0.01 0.17 -0.04 1.41 1.53 2k3mA18 ALA 71 H -0.01 0.12 0.10 -0.55 8.40 8.07 2k3mA18 ALA 71 HA -0.12 0.07 0.40 -0.75 4.34 3.94 2k3mA18 ALA 71 HB3 -0.08 -0.01 0.14 -0.04 1.41 1.42 2k3mA18 HIS 72 H 0.17 0.40 -1.72 -0.55 8.41 6.72 2k3mA18 HIS 72 HA 0.01 -0.05 0.27 -0.75 4.63 4.10 2k3mA18 HIS 72 HB2 0.02 -0.07 0.13 -0.04 3.26 3.31 2k3mA18 HIS 72 HB3 0.01 0.35 0.16 -0.04 3.20 3.67 2k3mA18 HIS 72 HD2 0.04 -0.09 -0.35 -0.04 6.97 6.53 2k3mA18 HIS 72 HE1 0.00 -0.06 0.03 -0.04 7.75 7.67 2k3mA18 MET 73 H -0.85 -0.01 -0.86 -0.55 8.47 6.20 2k3mA18 MET 73 HA -0.04 0.05 0.47 -0.75 4.52 4.25 2k3mA18 MET 73 HB2 -0.31 -0.01 0.11 -0.04 2.15 1.90 2k3mA18 MET 73 HB3 -0.11 -0.03 -0.04 -0.04 2.03 1.81 2k3mA18 MET 73 HG2 -0.02 -0.01 -0.02 -0.04 2.63 2.53 2k3mA18 MET 73 HG3 -0.18 0.03 -0.08 -0.04 2.56 2.28 2k3mA18 MET 73 HE3 0.15 0.01 -0.05 -0.04 2.10 2.16 2k3mA18 VAL 74 H -0.14 0.33 0.17 -0.55 8.24 8.04 2k3mA18 VAL 74 HA -0.05 -0.00 0.37 -0.75 4.13 3.70 2k3mA18 VAL 74 HB -0.05 -0.04 0.01 -0.04 2.12 2.00 2k3mA18 VAL 74 HG13 -0.08 -0.00 0.10 -0.04 0.97 0.95 2k3mA18 VAL 74 HG23 -0.07 0.07 -0.09 -0.04 0.95 0.82 2k3mA18 ASN 75 H -0.03 0.23 -0.38 -0.55 8.53 7.80 2k3mA18 ASN 75 HA -0.03 -0.03 0.36 -0.75 4.76 4.30 2k3mA18 ASN 75 HB2 0.02 0.24 0.03 -0.04 2.88 3.12 2k3mA18 ASN 75 HB3 0.01 -0.03 0.04 -0.04 2.79 2.76 2k3mA18 ASN 75 HD21 -0.01 -0.06 0.04 -0.04 7.03 6.96 2k3mA18 ASN 75 HD22 -0.01 0.02 -0.01 -0.04 7.74 7.71 2k3mA18 GLY 76 H 0.01 0.64 -1.08 -0.55 8.43 7.45 2k3mA18 GLY 76 HA2 0.06 -0.03 0.39 -0.51 4.01 3.92 2k3mA18 GLY 76 HA3 0.06 0.08 0.35 -0.51 4.01 3.99 2k3mA18 ILE 77 H -0.02 1.06 -0.26 -0.55 8.25 8.49 2k3mA18 ILE 77 HA -0.03 -0.01 0.45 -0.75 4.18 3.84 2k3mA18 ILE 77 HB -0.06 -0.08 -0.02 -0.04 1.89 1.69 2k3mA18 ILE 77 HG12 -0.04 0.21 -0.14 -0.04 1.49 1.48 2k3mA18 ILE 77 HG13 -0.07 -0.07 -0.01 -0.04 1.21 1.02 2k3mA18 ILE 77 HG23 -0.03 0.04 0.04 -0.04 0.93 0.93 2k3mA18 ILE 77 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.69 2k3mA18 VAL 78 H -0.05 0.52 0.07 -0.55 8.24 8.22 2k3mA18 VAL 78 HA -0.10 -0.05 0.41 -0.75 4.13 3.64 2k3mA18 VAL 78 HB -0.04 0.14 0.11 -0.04 2.12 2.29 2k3mA18 VAL 78 HG13 -0.09 -0.01 -0.00 -0.04 0.97 0.83 2k3mA18 VAL 78 HG23 -0.08 0.01 0.12 -0.04 0.95 0.95 2k3mA18 ILE 79 H -0.03 0.39 -0.46 -0.55 8.25 7.60 2k3mA18 ILE 79 HA -0.10 0.10 0.81 -0.75 4.18 4.25 2k3mA18 ILE 79 HB -0.05 -0.04 0.10 -0.04 1.89 1.87 2k3mA18 ILE 79 HG12 0.09 -0.02 0.06 -0.04 1.49 1.58 2k3mA18 ILE 79 HG13 -0.00 0.25 0.17 -0.04 1.21 1.59 2k3mA18 ILE 79 HG23 0.09 0.03 0.01 -0.04 0.93 1.01 2k3mA18 ILE 79 HD13 -0.12 -0.04 -0.16 -0.04 0.88 0.51 2k3mA18 ALA 80 H -0.05 0.52 0.12 -0.55 8.40 8.44 2k3mA18 ALA 80 HA -0.09 0.04 0.53 -0.75 4.34 4.06 2k3mA18 ALA 80 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2k3mA18 GLU 81 H -0.08 0.46 -0.17 -0.55 8.60 8.26 2k3mA18 GLU 81 HA -0.07 0.12 0.72 -0.75 4.29 4.30 2k3mA18 GLU 81 HB2 -0.10 -0.01 0.11 -0.04 2.09 2.04 2k3mA18 GLU 81 HB3 -0.10 -0.05 -0.03 -0.04 1.99 1.77 2k3mA18 GLU 81 HG2 -0.07 0.04 -0.03 -0.04 2.34 2.24 2k3mA18 GLU 81 HG3 -0.09 -0.08 -0.09 -0.04 2.34 2.04 2k3mA18 ASP 82 H -0.09 0.31 0.07 -0.55 8.40 8.14 2k3mA18 ASP 82 HA -0.07 0.08 0.48 -0.75 4.63 4.36 2k3mA18 ASP 82 HB2 -0.08 0.25 0.19 -0.04 2.71 3.03 2k3mA18 ASP 82 HB3 -0.06 -0.08 0.07 -0.04 2.70 2.59 2k3mA18 ALA 83 H -0.12 0.27 -0.51 -0.55 8.40 7.49 2k3mA18 ALA 83 HA -0.20 -0.07 0.39 -0.75 4.34 3.70 2k3mA18 ALA 83 HB3 -0.19 0.03 -0.01 -0.04 1.41 1.19 2k3mA18 LEU 84 H -0.08 0.24 -0.44 -0.55 8.37 7.54 2k3mA18 LEU 84 HA -0.06 -0.01 0.31 -0.75 4.35 3.84 2k3mA18 LEU 84 HB2 -0.04 0.06 0.08 -0.04 1.64 1.70 2k3mA18 LEU 84 HB3 -0.03 -0.02 -0.02 -0.04 1.64 1.52 2k3mA18 LEU 84 HG -0.03 -0.00 0.04 -0.04 1.64 1.60 2k3mA18 LEU 84 HD13 -0.03 -0.01 0.04 -0.04 0.93 0.88 2k3mA18 LEU 84 HD23 -0.05 0.03 0.02 -0.04 0.89 0.84 2k3mA18 ILE 85 H -0.05 0.66 -0.30 -0.55 8.25 8.01 2k3mA18 ILE 85 HA -0.03 0.12 0.78 -0.75 4.18 4.30 2k3mA18 ILE 85 HB -0.03 0.01 0.05 -0.04 1.89 1.88 2k3mA18 ILE 85 HG12 -0.02 0.01 -0.05 -0.04 1.49 1.40 2k3mA18 ILE 85 HG13 -0.03 -0.01 -0.04 -0.04 1.21 1.09 2k3mA18 ILE 85 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.82 2k3mA18 ILE 85 HD13 -0.01 -0.01 -0.01 -0.04 0.88 0.82 2k3mA18 ALA 86 H -0.07 0.14 -0.07 -0.55 8.40 7.86 2k3mA18 ALA 86 HA -0.02 0.09 0.35 -0.75 4.34 4.00 2k3mA18 ALA 86 HB3 -0.09 -0.00 0.06 -0.04 1.41 1.33 2k3mA18 GLU 87 H -0.13 0.46 0.00 -0.55 8.60 8.39 2k3mA18 GLU 87 HA -0.07 0.04 0.35 -0.75 4.29 3.85 2k3mA18 GLU 87 HB2 -0.07 -0.03 0.06 -0.04 2.09 2.01 2k3mA18 GLU 87 HB3 -0.17 -0.02 0.05 -0.04 1.99 1.81 2k3mA18 GLU 87 HG2 -0.09 0.23 -0.22 -0.04 2.34 2.22 2k3mA18 GLU 87 HG3 -0.06 0.01 -0.33 -0.04 2.34 1.93 2k3mA18 ALA 88 H -0.05 0.24 -1.08 -0.55 8.40 6.96 2k3mA18 ALA 88 HA -0.02 0.03 0.53 -0.75 4.34 4.12 2k3mA18 ALA 88 HB3 -0.02 0.06 0.16 -0.04 1.41 1.57 2k3mA18 VAL 89 H -0.03 0.48 -0.37 -0.55 8.24 7.76 2k3mA18 VAL 89 HA -0.00 0.09 0.85 -0.75 4.13 4.31 2k3mA18 VAL 89 HB 0.02 -0.07 0.20 -0.04 2.12 2.22 2k3mA18 VAL 89 HG13 0.00 -0.00 -0.09 -0.04 0.97 0.84 2k3mA18 VAL 89 HG23 -0.00 0.05 0.10 -0.04 0.95 1.05 2k3mA18 GLY 90 H -0.04 0.31 -0.40 -0.55 8.43 7.75 2k3mA18 GLY 90 HA2 -0.30 0.10 0.46 -0.51 4.01 3.75 2k3mA18 GLY 90 HA3 -0.08 0.08 0.30 -0.51 4.01 3.80 2k3mA18 PRO 91 HA 0.08 0.03 0.33 -0.51 4.44 4.38 2k3mA18 PRO 91 HB2 0.05 0.06 -0.07 -0.04 2.28 2.28 2k3mA18 PRO 91 HB3 0.04 -0.01 0.13 -0.04 2.02 2.13 2k3mA18 PRO 91 HG2 0.02 0.12 0.05 -0.04 2.03 2.18 2k3mA18 PRO 91 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 2k3mA18 PRO 91 HD2 0.00 0.13 -0.16 -0.04 3.68 3.62 2k3mA18 PRO 91 HD3 0.00 0.15 0.06 -0.04 3.65 3.83 2k3mA18 HIS 92 H 0.14 0.24 -1.65 -0.55 8.41 6.60 2k3mA18 HIS 92 HA 0.01 -0.08 0.26 -0.75 4.63 4.06 2k3mA18 HIS 92 HB2 0.01 -0.10 0.07 -0.04 3.26 3.20 2k3mA18 HIS 92 HB3 0.02 0.37 0.12 -0.04 3.20 3.67 2k3mA18 HIS 92 HD2 -0.01 -0.04 -0.10 -0.04 6.97 6.78 2k3mA18 HIS 92 HE1 0.01 -0.07 -0.04 -0.04 7.75 7.60 2k3mA18 LEU 93 H 0.45 0.18 -0.92 -0.55 8.37 7.53 2k3mA18 LEU 93 HA -0.26 0.05 0.26 -0.75 4.35 3.64 2k3mA18 LEU 93 HB2 0.01 0.01 -0.07 -0.04 1.64 1.55 2k3mA18 LEU 93 HB3 0.12 0.07 -0.00 -0.04 1.64 1.78 2k3mA18 LEU 93 HG 0.12 -0.08 0.06 -0.04 1.64 1.70 2k3mA18 LEU 93 HD13 0.03 0.03 -0.05 -0.04 0.93 0.89 2k3mA18 LEU 93 HD23 0.11 0.05 -0.06 -0.04 0.89 0.95 2k3mA18 ALA 94 H 0.05 0.21 0.04 -0.55 8.40 8.15 2k3mA18 ALA 94 HA -0.01 0.05 0.41 -0.75 4.34 4.03 2k3mA18 ALA 94 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2k3mA18 ARG 95 H 0.03 0.33 -0.08 -0.55 8.46 8.18 2k3mA18 ARG 95 HA 0.00 0.05 0.44 -0.75 4.34 4.08 2k3mA18 ARG 95 HB2 0.02 0.02 0.05 -0.04 1.90 1.95 2k3mA18 ARG 95 HB3 0.01 -0.01 0.08 -0.04 1.80 1.84 2k3mA18 ARG 95 HG2 0.03 -0.03 -0.02 -0.04 1.67 1.61 2k3mA18 ARG 95 HG3 0.05 0.11 -0.18 -0.04 1.67 1.61 2k3mA18 ARG 95 HD2 0.04 -0.01 -0.15 -0.04 3.22 3.06 2k3mA18 ARG 95 HD3 0.06 0.04 -0.11 -0.04 3.22 3.17 2k3mA18 ALA 96 H -0.01 0.38 -0.01 -0.55 8.40 8.21 2k3mA18 ALA 96 HA -0.02 -0.04 0.32 -0.75 4.34 3.85 2k3mA18 ALA 96 HB3 -0.09 -0.01 0.11 -0.04 1.41 1.38 2k3mA18 LEU 97 H -0.04 0.22 -1.35 -0.55 8.37 6.66 2k3mA18 LEU 97 HA -0.03 0.12 0.41 -0.75 4.35 4.10 2k3mA18 LEU 97 HB2 -0.02 0.27 0.24 -0.04 1.64 2.09 2k3mA18 LEU 97 HB3 -0.01 -0.06 0.05 -0.04 1.64 1.59 2k3mA18 LEU 97 HG -0.00 -0.11 -0.14 -0.04 1.64 1.35 2k3mA18 LEU 97 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 2k3mA18 LEU 97 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 2k3mA18 GLY 98 H -0.01 0.13 -0.08 -0.55 8.43 7.92 2k3mA18 GLY 98 HA2 0.02 -0.05 0.51 -0.51 4.01 3.97 2k3mA18 GLY 98 HA3 -0.01 0.03 0.45 -0.51 4.01 3.97 2k3mA18 GLN 99 H -0.06 0.70 -0.77 -0.55 8.47 7.79 2k3mA18 GLN 99 HA -0.07 -0.01 0.37 -0.75 4.36 3.89 2k3mA18 GLN 99 HB2 -0.22 0.10 -0.17 -0.04 2.15 1.82 2k3mA18 GLN 99 HB3 -0.23 -0.03 -0.14 -0.04 2.02 1.58 2k3mA18 GLN 99 HG2 -0.14 -0.02 -0.04 -0.04 2.40 2.16 2k3mA18 GLN 99 HG3 -0.11 -0.02 -0.03 -0.04 2.39 2.19 2k3mA18 GLN 99 HE21 -0.03 -0.02 -0.06 -0.04 6.97 6.82 2k3mA18 GLN 99 HE22 0.17 0.02 -0.10 -0.04 7.69 7.74 2k3mA18 ILE 100 H -0.02 0.88 -0.38 -0.55 8.25 8.18 2k3mA18 ILE 100 HA 0.02 0.01 0.40 -0.75 4.18 3.85 2k3mA18 ILE 100 HB -0.01 0.05 0.20 -0.04 1.89 2.08 2k3mA18 ILE 100 HG12 -0.08 -0.02 0.00 -0.04 1.49 1.35 2k3mA18 ILE 100 HG13 0.02 -0.06 0.07 -0.04 1.21 1.20 2k3mA18 ILE 100 HG23 0.05 -0.06 -0.10 -0.04 0.93 0.79 2k3mA18 ILE 100 HD13 -0.02 -0.00 -0.05 -0.04 0.88 0.76 2k3mA18 VAL 101 H 0.07 0.35 -0.24 -0.55 8.24 7.87 2k3mA18 VAL 101 HA 0.13 0.07 0.25 -0.75 4.13 3.83 2k3mA18 VAL 101 HB 0.00 0.18 0.21 -0.04 2.12 2.47 2k3mA18 VAL 101 HG13 -0.09 -0.02 -0.18 -0.04 0.97 0.65 2k3mA18 VAL 101 HG23 0.10 0.00 0.05 -0.04 0.95 1.06 2k3mA18 CYS 102 H -0.02 0.42 -0.04 -0.55 8.50 8.31 2k3mA18 CYS 102 HA -0.05 -0.15 0.34 -0.75 4.58 3.97 2k3mA18 CYS 102 HB2 -0.04 0.04 0.06 -0.04 2.97 2.99 2k3mA18 CYS 102 HB3 -0.04 -0.07 0.08 -0.04 2.97 2.90 2k3mA18 ARG 103 H 0.02 0.21 -1.23 -0.55 8.46 6.92 2k3mA18 ARG 103 HA 0.01 0.08 0.71 -0.75 4.34 4.39 2k3mA18 ARG 103 HB2 0.01 0.05 0.06 -0.04 1.90 1.98 2k3mA18 ARG 103 HB3 0.07 0.10 0.16 -0.04 1.80 2.09 2k3mA18 ARG 103 HG2 0.04 -0.01 -0.04 -0.04 1.67 1.62 2k3mA18 ARG 103 HG3 0.01 -0.02 0.03 -0.04 1.67 1.65 2k3mA18 ARG 103 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 2k3mA18 ARG 103 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 2k3mA18 TYR 104 H 0.15 0.70 0.27 -0.55 8.29 8.85 2k3mA18 TYR 104 HA -0.01 0.12 0.75 -0.75 4.56 4.66 2k3mA18 TYR 104 HB2 -0.01 -0.04 0.11 -0.04 3.06 3.08 2k3mA18 TYR 104 HB3 -0.02 0.04 0.11 -0.04 2.98 3.07 2k3mA18 TYR 104 HD2 -0.01 0.06 -0.14 -0.04 7.15 7.01 2k3mA18 TYR 104 HE2 -0.01 -0.04 -0.03 -0.04 6.85 6.73 2k3mA18 GLY 105 H -0.12 -0.04 -0.32 -0.55 8.43 7.41 2k3mA18 GLY 105 HA2 -0.30 0.08 0.43 -0.51 4.01 3.71 2k3mA18 GLY 105 HA3 -0.38 -0.06 0.26 -0.51 4.01 3.31 2k3mA18 ALA 106 H -0.08 0.18 -0.07 -0.55 8.40 7.89 2k3mA18 ALA 106 HA -0.05 -0.14 0.31 -0.75 4.34 3.71 2k3mA18 ALA 106 HB3 -0.04 0.04 0.23 -0.04 1.41 1.59 2k3mA18 THR 107 H -0.07 0.13 0.20 -0.55 8.28 7.99 2k3mA18 THR 107 HA -0.04 0.16 0.92 -0.75 4.39 4.68 2k3mA18 THR 107 HB -0.06 -0.04 0.12 -0.04 4.32 4.30 2k3mA18 THR 107 HG23 -0.04 -0.02 0.12 -0.04 1.22 1.24 2k3mA18 VAL 108 H -0.04 0.04 -0.04 -0.55 8.24 7.64 2k3mA18 VAL 108 HA -0.03 0.17 0.70 -0.75 4.13 4.23 2k3mA18 VAL 108 HB -0.03 0.02 0.17 -0.04 2.12 2.24 2k3mA18 VAL 108 HG13 -0.03 0.00 -0.02 -0.04 0.97 0.88 2k3mA18 VAL 108 HG23 -0.03 -0.01 -0.08 -0.04 0.95 0.79 2k3mA18 ILE 109 H -0.03 0.21 -0.48 -0.55 8.25 7.40 2k3mA18 ILE 109 HA -0.02 0.16 0.84 -0.75 4.18 4.41 2k3mA18 ILE 109 HB -0.02 0.03 0.02 -0.04 1.89 1.88 2k3mA18 ILE 109 HG12 -0.02 0.14 -0.17 -0.04 1.49 1.40 2k3mA18 ILE 109 HG13 -0.02 -0.07 -0.36 -0.04 1.21 0.73 2k3mA18 ILE 109 HG23 -0.03 0.03 -0.13 -0.04 0.93 0.75 2k3mA18 ILE 109 HD13 -0.02 0.01 -0.02 -0.04 0.88 0.81 2k3mA18 PRO 110 HA -0.01 0.11 0.39 -0.51 4.44 4.42 2k3mA18 PRO 110 HB2 -0.01 0.04 -0.03 -0.04 2.28 2.23 2k3mA18 PRO 110 HB3 -0.02 0.08 0.10 -0.04 2.02 2.15 2k3mA18 PRO 110 HG2 -0.02 0.06 0.09 -0.04 2.03 2.12 2k3mA18 PRO 110 HG3 -0.03 0.11 0.16 -0.04 2.03 2.23 2k3mA18 PRO 110 HD2 -0.02 0.20 -0.47 -0.04 3.68 3.34 2k3mA18 PRO 110 HD3 -0.03 0.39 0.02 -0.04 3.65 3.99 2k3mA18 ASN 111 H -0.01 0.19 -0.22 -0.55 8.53 7.94 2k3mA18 ASN 111 HA -0.01 0.13 0.40 -0.75 4.76 4.53 2k3mA18 ASN 111 HB2 -0.01 0.07 0.08 -0.04 2.88 2.98 2k3mA18 ASN 111 HB3 -0.01 -0.08 0.08 -0.04 2.79 2.74 2k3mA18 ASN 111 HD21 -0.00 -0.02 -0.05 -0.04 7.03 6.92 2k3mA18 ASN 111 HD22 -0.00 0.04 -0.08 -0.04 7.74 7.65 2k3mA18 ILE 112 H -0.01 0.18 -0.12 -0.55 8.25 7.75 2k3mA18 ILE 112 HA 0.01 0.04 0.34 -0.75 4.18 3.82 2k3mA18 ILE 112 HB 0.01 0.03 -0.03 -0.04 1.89 1.86 2k3mA18 ILE 112 HG12 -0.01 -0.05 -0.02 -0.04 1.49 1.37 2k3mA18 ILE 112 HG13 0.00 0.06 -0.28 -0.04 1.21 0.95 2k3mA18 ILE 112 HG23 -0.01 0.01 0.04 -0.04 0.93 0.93 2k3mA18 ILE 112 HD13 -0.01 0.04 -0.03 -0.04 0.88 0.84 2k3mA18 ASN 113 H -0.00 0.20 -0.58 -0.55 8.53 7.60 2k3mA18 ASN 113 HA 0.00 -0.07 0.31 -0.75 4.76 4.24 2k3mA18 ASN 113 HB2 -0.01 -0.03 0.22 -0.04 2.88 3.03 2k3mA18 ASN 113 HB3 -0.00 -0.03 -0.04 -0.04 2.79 2.68 2k3mA18 ASN 113 HD21 -0.01 -0.00 -0.05 -0.04 7.03 6.93 2k3mA18 ASN 113 HD22 -0.01 -0.02 -0.04 -0.04 7.74 7.62 2k3mA18 ALA 114 H -0.00 0.61 -0.13 -0.55 8.40 8.33 2k3mA18 ALA 114 HA -0.00 0.01 0.35 -0.75 4.34 3.94 2k3mA18 ALA 114 HB3 -0.00 0.00 0.12 -0.04 1.41 1.49 2k3mA18 ALA 115 H 0.00 0.33 -0.29 -0.55 8.40 7.89 2k3mA18 ALA 115 HA 0.00 0.11 0.57 -0.75 4.34 4.28 2k3mA18 ALA 115 HB3 0.01 -0.04 0.05 -0.04 1.41 1.39 2k3mA18 ILE 116 H 0.02 0.51 0.22 -0.55 8.25 8.45 2k3mA18 ILE 116 HA 0.03 0.02 0.41 -0.75 4.18 3.88 2k3mA18 ILE 116 HB 0.05 -0.04 0.08 -0.04 1.89 1.94 2k3mA18 ILE 116 HG12 0.06 -0.06 -0.15 -0.04 1.49 1.30 2k3mA18 ILE 116 HG13 0.11 -0.02 0.02 -0.04 1.21 1.29 2k3mA18 ILE 116 HG23 0.02 0.07 -0.16 -0.04 0.93 0.82 2k3mA18 ILE 116 HD13 0.12 0.01 -0.06 -0.04 0.88 0.91 2k3mA18 GLU 117 H 0.01 0.28 -0.07 -0.55 8.60 8.27 2k3mA18 GLU 117 HA -0.00 -0.19 0.20 -0.75 4.29 3.54 2k3mA18 GLU 117 HB2 -0.00 0.30 0.06 -0.04 2.09 2.40 2k3mA18 GLU 117 HB3 -0.00 0.02 -0.14 -0.04 1.99 1.83 2k3mA18 GLU 117 HG2 0.00 -0.09 -0.02 -0.04 2.34 2.19 2k3mA18 GLU 117 HG3 0.00 -0.07 0.09 -0.04 2.34 2.32 2k3mA18 VAL 118 H -0.00 0.22 -0.65 -0.55 8.24 7.26 2k3mA18 VAL 118 HA -0.01 -0.03 0.30 -0.75 4.13 3.64 2k3mA18 VAL 118 HB -0.00 0.15 0.23 -0.04 2.12 2.46 2k3mA18 VAL 118 HG13 -0.01 -0.05 -0.04 -0.04 0.97 0.83 2k3mA18 VAL 118 HG23 -0.00 -0.08 0.09 -0.04 0.95 0.91 2k3mA18 LEU 119 H -0.00 0.33 -0.21 -0.55 8.37 7.94 2k3mA18 LEU 119 HA -0.02 0.01 0.61 -0.75 4.35 4.19 2k3mA18 LEU 119 HB2 -0.01 -0.01 0.08 -0.04 1.64 1.66 2k3mA18 LEU 119 HB3 -0.02 -0.14 0.23 -0.04 1.64 1.67 2k3mA18 LEU 119 HG -0.04 0.03 -0.09 -0.04 1.64 1.50 2k3mA18 LEU 119 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.87 2k3mA18 LEU 119 HD23 -0.07 -0.04 -0.02 -0.04 0.89 0.72 2k3mA18 GLY 120 H -0.01 0.38 0.11 -0.55 8.43 8.36 2k3mA18 GLY 120 HA2 -0.03 0.01 0.42 -0.51 4.01 3.90 2k3mA18 GLY 120 HA3 -0.02 -0.16 0.36 -0.51 4.01 3.68 2k3mA18 THR 121 H -0.02 -0.09 0.08 -0.55 8.28 7.71 2k3mA18 THR 121 HA -0.02 0.23 0.36 -0.75 4.39 4.20 2k3mA18 THR 121 HB -0.04 0.26 0.33 -0.04 4.32 4.83 2k3mA18 THR 121 HG23 -0.07 -0.04 -0.24 -0.04 1.22 0.83 2k3mA18 GLY 122 H -0.03 0.16 0.07 -0.55 8.43 8.09 2k3mA18 GLY 122 HA2 -0.01 0.00 0.28 -0.51 4.01 3.78 2k3mA18 GLY 122 HA3 -0.01 0.22 0.75 -0.51 4.01 4.47 2k3mA18 THR 123 H -0.06 0.04 -0.54 -0.55 8.28 7.17 2k3mA18 THR 123 HA -0.07 0.03 0.37 -0.75 4.39 3.97 2k3mA18 THR 123 HB -0.16 0.02 0.08 -0.04 4.32 4.22 2k3mA18 THR 123 HG23 -0.49 -0.00 0.12 -0.04 1.22 0.80 2k3mA18 ASP 124 H 0.03 0.30 0.53 -0.55 8.40 8.72 2k3mA18 ASP 124 HA 0.17 0.07 0.48 -0.75 4.63 4.60 2k3mA18 ASP 124 HB2 0.03 0.03 -0.17 -0.04 2.71 2.57 2k3mA18 ASP 124 HB3 0.05 -0.07 0.04 -0.04 2.70 2.68 2k3mA18 TYR 125 H 0.14 0.29 0.17 -0.55 8.29 8.34 2k3mA18 TYR 125 HA 0.03 0.13 0.71 -0.75 4.56 4.68 2k3mA18 TYR 125 HB2 0.04 0.08 -0.05 -0.04 3.06 3.09 2k3mA18 TYR 125 HB3 0.05 -0.02 -0.02 -0.04 2.98 2.95 2k3mA18 TYR 125 HD2 0.04 0.02 -0.00 -0.04 7.15 7.16 2k3mA18 TYR 125 HE2 0.05 -0.01 -0.06 -0.04 6.85 6.79 2k3mA18 ARG 126 H -0.63 0.27 0.17 -0.55 8.46 7.71 2k3mA18 ARG 126 HA -0.44 0.11 0.72 -0.75 4.34 3.98 2k3mA18 ARG 126 HB2 -0.25 -0.01 -0.03 -0.04 1.90 1.57 2k3mA18 ARG 126 HB3 -0.36 0.06 0.00 -0.04 1.80 1.46 2k3mA18 ARG 126 HG2 -0.14 0.24 -0.37 -0.04 1.67 1.36 2k3mA18 ARG 126 HG3 -0.11 -0.01 -0.20 -0.04 1.67 1.31 2k3mA18 ARG 126 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.09 2k3mA18 ARG 126 HD3 -0.16 -0.00 -0.03 -0.04 3.22 2.98 2k3mA18 PHE 127 H -0.10 0.14 0.04 -0.55 8.34 7.87 2k3mA18 PHE 127 HA -0.10 0.18 0.44 -0.75 4.62 4.39 2k3mA18 PHE 127 HB2 -0.02 0.04 0.05 -0.04 3.15 3.18 2k3mA18 PHE 127 HB3 -0.06 0.01 0.02 -0.04 3.06 2.99 2k3mA18 PHE 127 HD2 -0.09 -0.01 0.05 -0.04 7.28 7.19 2k3mA18 PHE 127 HE2 -0.09 0.02 -0.01 -0.04 7.38 7.26 2k3mA18 PHE 127 HZ -0.07 0.04 -0.02 -0.04 7.32 7.23