============================================================================= 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 85.676 18.569 -17.374 -99.200 -91.000 HIS 38 0.900 62.432 -7.531 0.165 -99.200 -91.000 PHE 45 1.000 69.438 -7.092 -13.795 -99.200 -91.000 PHE 46 1.000 70.262 -1.260 -13.633 -99.200 -91.000 TRP 58 1.040 69.883 -14.514 -20.828 -99.200 -91.000 TRP6 58 1.020 71.501 -16.266 -20.616 -99.200 -91.000 TYR 60 0.840 64.929 -17.981 -19.683 -99.200 -91.000 HIS 64 0.900 66.382 -21.996 -15.389 -99.200 -91.000 HIS 72 0.900 70.361 -22.679 0.538 -99.200 -91.000 HIS 92 0.900 84.443 -5.090 -2.797 -99.200 -91.000 TYR 104 0.840 86.110 -2.516 15.301 -99.200 -91.000 TYR 125 0.840 79.866 -15.027 0.039 -99.200 -91.000 PHE 127 1.000 86.570 -11.748 0.091 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3mA2 MET 1 H -0.01 0.00 0.06 -0.55 8.47 7.98 2k3mA2 MET 1 HA 0.01 -0.06 0.20 -0.75 4.52 3.91 2k3mA2 MET 1 HB2 0.03 0.01 0.00 -0.04 2.15 2.15 2k3mA2 MET 1 HB3 0.06 -0.06 -0.13 -0.04 2.03 1.86 2k3mA2 MET 1 HG2 -0.06 0.02 0.01 -0.04 2.63 2.56 2k3mA2 MET 1 HG3 -0.05 0.03 0.02 -0.04 2.56 2.52 2k3mA2 MET 1 HE3 -0.12 0.01 -0.01 -0.04 2.10 1.93 2k3mA2 SER 2 H 0.03 0.16 0.07 -0.55 8.46 8.18 2k3mA2 SER 2 HA 0.02 0.18 0.63 -0.75 4.49 4.57 2k3mA2 SER 2 HB2 0.02 0.03 0.16 -0.04 3.95 4.12 2k3mA2 SER 2 HB3 0.02 0.00 0.07 -0.04 3.93 3.98 2k3mA2 ASP 3 H 0.07 -0.04 -0.50 -0.55 8.40 7.38 2k3mA2 ASP 3 HA 0.06 0.02 0.29 -0.75 4.63 4.25 2k3mA2 ASP 3 HB2 0.03 0.20 0.36 -0.04 2.71 3.25 2k3mA2 ASP 3 HB3 0.04 -0.07 -0.25 -0.04 2.70 2.37 2k3mA2 PHE 4 H 0.12 0.30 0.11 -0.55 8.34 8.31 2k3mA2 PHE 4 HA 0.00 0.16 0.72 -0.75 4.62 4.74 2k3mA2 PHE 4 HB2 0.00 0.04 -0.13 -0.04 3.15 3.02 2k3mA2 PHE 4 HB3 0.00 -0.01 -0.02 -0.04 3.06 3.00 2k3mA2 PHE 4 HD2 0.00 0.03 -0.06 -0.04 7.28 7.20 2k3mA2 PHE 4 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 2k3mA2 PHE 4 HZ 0.00 -0.02 -0.05 -0.04 7.32 7.21 2k3mA2 ASP 5 H -1.13 0.31 0.17 -0.55 8.40 7.20 2k3mA2 ASP 5 HA -0.32 0.09 0.68 -0.75 4.63 4.33 2k3mA2 ASP 5 HB2 -0.18 -0.09 -0.24 -0.04 2.71 2.16 2k3mA2 ASP 5 HB3 -0.15 0.16 -0.20 -0.04 2.70 2.48 2k3mA2 THR 6 H -0.19 0.02 0.16 -0.55 8.28 7.73 2k3mA2 THR 6 HA -0.20 0.37 0.88 -0.75 4.39 4.69 2k3mA2 THR 6 HB -0.02 -0.12 0.21 -0.04 4.32 4.35 2k3mA2 THR 6 HG23 0.05 0.06 0.13 -0.04 1.22 1.42 2k3mA2 GLU 7 H -0.03 0.26 0.18 -0.55 8.60 8.47 2k3mA2 GLU 7 HA -0.04 0.10 0.47 -0.75 4.29 4.07 2k3mA2 GLU 7 HB2 -0.01 0.10 0.07 -0.04 2.09 2.20 2k3mA2 GLU 7 HB3 -0.01 0.09 0.16 -0.04 1.99 2.19 2k3mA2 GLU 7 HG2 0.00 0.12 0.11 -0.04 2.34 2.53 2k3mA2 GLU 7 HG3 -0.01 -0.33 0.23 -0.04 2.34 2.19 2k3mA2 ARG 8 H -0.02 0.09 -0.04 -0.55 8.46 7.94 2k3mA2 ARG 8 HA -0.02 0.16 0.46 -0.75 4.34 4.19 2k3mA2 ARG 8 HB2 -0.01 0.11 -0.02 -0.04 1.90 1.94 2k3mA2 ARG 8 HB3 -0.01 0.11 0.09 -0.04 1.80 1.95 2k3mA2 ARG 8 HG2 -0.00 0.03 0.13 -0.04 1.67 1.79 2k3mA2 ARG 8 HG3 -0.01 -0.39 0.13 -0.04 1.67 1.35 2k3mA2 ARG 8 HD2 0.01 0.06 0.02 -0.04 3.22 3.27 2k3mA2 ARG 8 HD3 0.01 0.09 0.03 -0.04 3.22 3.31 2k3mA2 VAL 9 H -0.04 -0.02 -0.10 -0.55 8.24 7.53 2k3mA2 VAL 9 HA -0.03 0.17 0.45 -0.75 4.13 3.96 2k3mA2 VAL 9 HB -0.12 -0.42 0.26 -0.04 2.12 1.80 2k3mA2 VAL 9 HG13 -0.05 0.09 0.04 -0.04 0.97 1.01 2k3mA2 VAL 9 HG23 -0.01 0.04 0.08 -0.04 0.95 1.02 2k3mA2 SER 10 H -0.11 0.18 -0.06 -0.55 8.46 7.92 2k3mA2 SER 10 HA -0.09 0.07 0.41 -0.75 4.49 4.13 2k3mA2 SER 10 HB2 -0.18 -0.07 -0.34 -0.04 3.95 3.32 2k3mA2 SER 10 HB3 -0.09 -0.08 -0.06 -0.04 3.93 3.66 2k3mA2 ARG 11 H -0.05 0.26 0.09 -0.55 8.46 8.20 2k3mA2 ARG 11 HA -0.03 0.01 0.47 -0.75 4.34 4.03 2k3mA2 ARG 11 HB2 -0.03 0.08 0.33 -0.04 1.90 2.24 2k3mA2 ARG 11 HB3 -0.02 0.00 0.03 -0.04 1.80 1.77 2k3mA2 ARG 11 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.60 2k3mA2 ARG 11 HG3 -0.02 -0.02 0.06 -0.04 1.67 1.65 2k3mA2 ARG 11 HD2 -0.01 0.02 0.03 -0.04 3.22 3.21 2k3mA2 ARG 11 HD3 -0.02 -0.03 0.08 -0.04 3.22 3.21 2k3mA2 ALA 12 H -0.03 0.47 -0.08 -0.55 8.40 8.22 2k3mA2 ALA 12 HA -0.02 0.00 0.52 -0.75 4.34 4.09 2k3mA2 ALA 12 HB3 -0.02 -0.03 0.17 -0.04 1.41 1.49 2k3mA2 VAL 13 H -0.03 0.40 -0.08 -0.55 8.24 7.98 2k3mA2 VAL 13 HA -0.02 -0.03 0.47 -0.75 4.13 3.80 2k3mA2 VAL 13 HB -0.03 0.03 0.30 -0.04 2.12 2.38 2k3mA2 VAL 13 HG13 -0.03 -0.07 0.01 -0.04 0.97 0.84 2k3mA2 VAL 13 HG23 -0.01 -0.02 0.05 -0.04 0.95 0.92 2k3mA2 ALA 14 H -0.03 0.63 -0.06 -0.55 8.40 8.39 2k3mA2 ALA 14 HA -0.02 -0.02 0.37 -0.75 4.34 3.91 2k3mA2 ALA 14 HB3 -0.03 -0.06 0.12 -0.04 1.41 1.40 2k3mA2 ALA 15 H -0.02 0.32 0.01 -0.55 8.40 8.16 2k3mA2 ALA 15 HA -0.01 -0.04 0.41 -0.75 4.34 3.94 2k3mA2 ALA 15 HB3 -0.01 -0.04 0.18 -0.04 1.41 1.49 2k3mA2 ALA 16 H -0.02 0.53 -0.03 -0.55 8.40 8.34 2k3mA2 ALA 16 HA -0.01 -0.21 0.48 -0.75 4.34 3.85 2k3mA2 ALA 16 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.44 2k3mA2 LEU 17 H -0.01 0.42 0.06 -0.55 8.37 8.29 2k3mA2 LEU 17 HA -0.01 -0.13 0.39 -0.75 4.35 3.84 2k3mA2 LEU 17 HB2 -0.01 -0.15 0.21 -0.04 1.64 1.65 2k3mA2 LEU 17 HB3 -0.01 -0.02 0.12 -0.04 1.64 1.68 2k3mA2 LEU 17 HG -0.01 0.02 -0.08 -0.04 1.64 1.54 2k3mA2 LEU 17 HD13 -0.00 -0.03 0.01 -0.04 0.93 0.87 2k3mA2 LEU 17 HD23 -0.01 -0.03 -0.05 -0.04 0.89 0.76 2k3mA2 VAL 18 H -0.02 0.60 0.11 -0.55 8.24 8.39 2k3mA2 VAL 18 HA -0.02 -0.01 0.60 -0.75 4.13 3.94 2k3mA2 VAL 18 HB -0.02 -0.09 0.06 -0.04 2.12 2.04 2k3mA2 VAL 18 HG13 -0.02 -0.08 0.08 -0.04 0.97 0.92 2k3mA2 VAL 18 HG23 -0.01 -0.08 -0.04 -0.04 0.95 0.78 2k3mA2 GLY 19 H -0.01 0.22 0.15 -0.55 8.43 8.24 2k3mA2 GLY 19 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 2k3mA2 GLY 19 HA3 -0.01 -0.04 0.49 -0.51 4.01 3.94 2k3mA2 PRO 20 HA -0.01 0.16 0.55 -0.51 4.44 4.63 2k3mA2 PRO 20 HB2 -0.01 -0.02 0.05 -0.04 2.28 2.27 2k3mA2 PRO 20 HB3 -0.01 0.06 0.15 -0.04 2.02 2.19 2k3mA2 PRO 20 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.03 2k3mA2 PRO 20 HG3 -0.00 0.09 0.13 -0.04 2.03 2.20 2k3mA2 PRO 20 HD2 -0.01 0.06 0.21 -0.04 3.68 3.91 2k3mA2 PRO 20 HD3 -0.00 0.13 0.14 -0.04 3.65 3.88 2k3mA2 GLY 21 H -0.01 0.20 -0.08 -0.55 8.43 8.00 2k3mA2 GLY 21 HA2 -0.01 0.05 0.43 -0.51 4.01 3.97 2k3mA2 GLY 21 HA3 -0.01 0.02 0.34 -0.51 4.01 3.85 2k3mA2 GLY 22 H -0.01 0.08 0.12 -0.55 8.43 8.08 2k3mA2 GLY 22 HA2 -0.01 -0.05 0.32 -0.51 4.01 3.76 2k3mA2 GLY 22 HA3 -0.01 0.09 -0.29 -0.51 4.01 3.29 2k3mA2 VAL 23 H -0.01 0.69 -0.14 -0.55 8.24 8.23 2k3mA2 VAL 23 HA -0.01 -0.07 0.41 -0.75 4.13 3.70 2k3mA2 VAL 23 HB -0.02 0.04 0.16 -0.04 2.12 2.26 2k3mA2 VAL 23 HG13 -0.02 -0.05 0.03 -0.04 0.97 0.89 2k3mA2 VAL 23 HG23 -0.02 0.08 0.16 -0.04 0.95 1.12 2k3mA2 ALA 24 H -0.01 0.33 -0.67 -0.55 8.40 7.50 2k3mA2 ALA 24 HA -0.01 -0.05 0.48 -0.75 4.34 4.00 2k3mA2 ALA 24 HB3 -0.01 -0.06 0.17 -0.04 1.41 1.47 2k3mA2 LEU 25 H -0.01 0.69 0.16 -0.55 8.37 8.66 2k3mA2 LEU 25 HA -0.01 -0.01 0.46 -0.75 4.35 4.03 2k3mA2 LEU 25 HB2 -0.01 0.00 0.15 -0.04 1.64 1.75 2k3mA2 LEU 25 HB3 -0.01 0.01 0.14 -0.04 1.64 1.74 2k3mA2 LEU 25 HG -0.01 -0.02 -0.09 -0.04 1.64 1.48 2k3mA2 LEU 25 HD13 -0.01 -0.01 0.04 -0.04 0.93 0.91 2k3mA2 LEU 25 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 2k3mA2 VAL 26 H -0.01 0.70 0.00 -0.55 8.24 8.39 2k3mA2 VAL 26 HA -0.01 -0.01 0.41 -0.75 4.13 3.77 2k3mA2 VAL 26 HB -0.01 0.07 0.12 -0.04 2.12 2.25 2k3mA2 VAL 26 HG13 -0.01 -0.01 -0.11 -0.04 0.97 0.80 2k3mA2 VAL 26 HG23 -0.01 -0.02 0.03 -0.04 0.95 0.90 2k3mA2 VAL 27 H -0.01 0.42 -0.01 -0.55 8.24 8.09 2k3mA2 VAL 27 HA -0.01 -0.03 0.42 -0.75 4.13 3.76 2k3mA2 VAL 27 HB -0.01 0.04 0.23 -0.04 2.12 2.34 2k3mA2 VAL 27 HG13 -0.02 -0.04 0.04 -0.04 0.97 0.92 2k3mA2 VAL 27 HG23 -0.02 -0.03 0.05 -0.04 0.95 0.91 2k3mA2 LYS 28 H -0.01 0.56 -0.29 -0.55 8.42 8.13 2k3mA2 LYS 28 HA -0.01 -0.13 0.51 -0.75 4.32 3.94 2k3mA2 LYS 28 HB2 -0.01 0.02 0.18 -0.04 1.87 2.02 2k3mA2 LYS 28 HB3 -0.01 0.01 0.22 -0.04 1.79 1.97 2k3mA2 LYS 28 HG2 -0.01 0.03 -0.22 -0.04 1.46 1.23 2k3mA2 LYS 28 HG3 -0.01 -0.10 0.05 -0.04 1.46 1.36 2k3mA2 LYS 28 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 2k3mA2 LYS 28 HD3 -0.01 0.00 -0.04 -0.04 1.68 1.60 2k3mA2 LYS 28 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2k3mA2 LYS 28 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 2k3mA2 VAL 29 H -0.01 0.68 0.09 -0.55 8.24 8.46 2k3mA2 VAL 29 HA -0.01 0.00 0.47 -0.75 4.13 3.84 2k3mA2 VAL 29 HB -0.01 0.11 0.19 -0.04 2.12 2.37 2k3mA2 VAL 29 HG13 -0.00 -0.02 -0.11 -0.04 0.97 0.79 2k3mA2 VAL 29 HG23 -0.01 -0.05 0.07 -0.04 0.95 0.93 2k3mA2 CYS 30 H -0.01 0.60 0.07 -0.55 8.50 8.62 2k3mA2 CYS 30 HA -0.01 0.01 0.43 -0.75 4.58 4.25 2k3mA2 CYS 30 HB2 -0.01 -0.10 0.11 -0.04 2.97 2.94 2k3mA2 CYS 30 HB3 -0.01 0.01 0.11 -0.04 2.97 3.04 2k3mA2 ALA 31 H -0.01 0.17 -0.05 -0.55 8.40 7.96 2k3mA2 ALA 31 HA -0.02 -0.00 0.37 -0.75 4.34 3.93 2k3mA2 ALA 31 HB3 -0.02 -0.06 -0.02 -0.04 1.41 1.27 2k3mA2 GLY 32 H -0.01 0.28 -0.14 -0.55 8.43 8.02 2k3mA2 GLY 32 HA2 -0.01 0.08 0.38 -0.51 4.01 3.95 2k3mA2 GLY 32 HA3 -0.01 0.07 0.51 -0.51 4.01 4.08 2k3mA2 LEU 33 H -0.01 0.09 0.08 -0.55 8.37 7.99 2k3mA2 LEU 33 HA -0.01 -0.08 0.37 -0.75 4.35 3.88 2k3mA2 LEU 33 HB2 -0.00 0.02 -0.27 -0.04 1.64 1.34 2k3mA2 LEU 33 HB3 -0.00 0.13 0.44 -0.04 1.64 2.17 2k3mA2 LEU 33 HG -0.00 -0.17 0.00 -0.04 1.64 1.43 2k3mA2 LEU 33 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 2k3mA2 LEU 33 HD23 0.00 -0.00 0.02 -0.04 0.89 0.87 2k3mA2 PRO 34 HA -0.04 0.22 0.37 -0.51 4.44 4.47 2k3mA2 PRO 34 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.24 2k3mA2 PRO 34 HB3 -0.03 0.01 0.05 -0.04 2.02 2.02 2k3mA2 PRO 34 HG2 -0.02 0.01 -0.03 -0.04 2.03 1.95 2k3mA2 PRO 34 HG3 -0.02 0.02 0.00 -0.04 2.03 1.99 2k3mA2 PRO 34 HD2 -0.01 0.00 0.16 -0.04 3.68 3.79 2k3mA2 PRO 34 HD3 -0.02 0.10 0.10 -0.04 3.65 3.79 2k3mA2 GLY 35 H -0.01 -0.08 -0.42 -0.55 8.43 7.37 2k3mA2 GLY 35 HA2 0.00 0.04 0.33 -0.51 4.01 3.87 2k3mA2 GLY 35 HA3 0.01 -0.13 0.25 -0.51 4.01 3.63 2k3mA2 VAL 36 H 0.01 -0.02 -0.11 -0.55 8.24 7.56 2k3mA2 VAL 36 HA 0.11 0.13 0.60 -0.75 4.13 4.21 2k3mA2 VAL 36 HB 0.06 -0.07 0.08 -0.04 2.12 2.15 2k3mA2 VAL 36 HG13 0.05 -0.02 -0.03 -0.04 0.97 0.93 2k3mA2 VAL 36 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 2k3mA2 ILE 37 H 0.14 -0.01 0.01 -0.55 8.25 7.84 2k3mA2 ILE 37 HA 0.02 -0.08 0.36 -0.75 4.18 3.73 2k3mA2 ILE 37 HB -0.04 0.18 -0.03 -0.04 1.89 1.95 2k3mA2 ILE 37 HG12 -0.05 -0.08 -0.15 -0.04 1.49 1.17 2k3mA2 ILE 37 HG13 -0.01 -0.07 0.01 -0.04 1.21 1.10 2k3mA2 ILE 37 HG23 -0.13 -0.04 -0.06 -0.04 0.93 0.65 2k3mA2 ILE 37 HD13 -0.02 0.01 -0.03 -0.04 0.88 0.80 2k3mA2 HIS 38 H 0.09 0.19 0.13 -0.55 8.41 8.28 2k3mA2 HIS 38 HA 0.01 0.17 0.71 -0.75 4.63 4.78 2k3mA2 HIS 38 HB2 0.01 -0.06 -0.01 -0.04 3.26 3.16 2k3mA2 HIS 38 HB3 0.01 0.02 -0.12 -0.04 3.20 3.08 2k3mA2 HIS 38 HD2 0.02 -0.03 -0.03 -0.04 6.97 6.88 2k3mA2 HIS 38 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 2k3mA2 THR 39 H 0.06 0.21 0.04 -0.55 8.28 8.04 2k3mA2 THR 39 HA 0.04 0.20 0.87 -0.75 4.39 4.74 2k3mA2 THR 39 HB 0.01 0.01 0.03 -0.04 4.32 4.34 2k3mA2 THR 39 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 2k3mA2 PRO 40 HA 0.04 0.05 0.29 -0.51 4.44 4.31 2k3mA2 PRO 40 HB2 0.02 0.00 0.00 -0.04 2.28 2.27 2k3mA2 PRO 40 HB3 0.02 0.01 0.10 -0.04 2.02 2.12 2k3mA2 PRO 40 HG2 0.02 0.02 0.09 -0.04 2.03 2.12 2k3mA2 PRO 40 HG3 0.03 0.05 0.08 -0.04 2.03 2.14 2k3mA2 PRO 40 HD2 0.03 0.08 0.24 -0.04 3.68 3.98 2k3mA2 PRO 40 HD3 0.04 0.28 0.20 -0.04 3.65 4.14 2k3mA2 ALA 41 H 0.03 0.07 -0.66 -0.55 8.40 7.29 2k3mA2 ALA 41 HA 0.03 0.15 0.92 -0.75 4.34 4.68 2k3mA2 ALA 41 HB3 0.02 -0.01 -0.04 -0.04 1.41 1.34 2k3mA2 ARG 42 H 0.03 0.29 0.22 -0.55 8.46 8.45 2k3mA2 ARG 42 HA 0.00 0.11 0.49 -0.75 4.34 4.19 2k3mA2 ARG 42 HB2 0.01 -0.01 0.06 -0.04 1.90 1.92 2k3mA2 ARG 42 HB3 0.02 0.22 -0.13 -0.04 1.80 1.88 2k3mA2 ARG 42 HG2 0.05 0.06 -0.22 -0.04 1.67 1.52 2k3mA2 ARG 42 HG3 0.06 -0.28 -0.20 -0.04 1.67 1.20 2k3mA2 ARG 42 HD2 0.05 0.02 -0.11 -0.04 3.22 3.13 2k3mA2 ARG 42 HD3 0.08 0.05 -0.14 -0.04 3.22 3.17 2k3mA2 ARG 43 H -0.02 0.24 0.13 -0.55 8.46 8.25 2k3mA2 ARG 43 HA 0.02 0.06 0.43 -0.75 4.34 4.10 2k3mA2 ARG 43 HB2 -0.10 -0.05 0.19 -0.04 1.90 1.90 2k3mA2 ARG 43 HB3 -0.13 0.29 0.24 -0.04 1.80 2.16 2k3mA2 ARG 43 HG2 -0.19 -0.02 0.13 -0.04 1.67 1.56 2k3mA2 ARG 43 HG3 -0.01 0.00 0.26 -0.04 1.67 1.87 2k3mA2 ARG 43 HD2 0.04 0.01 0.11 -0.04 3.22 3.34 2k3mA2 ARG 43 HD3 -0.04 -0.02 0.07 -0.04 3.22 3.19 2k3mA2 GLY 44 H 0.07 0.23 -1.62 -0.55 8.43 6.56 2k3mA2 GLY 44 HA2 0.11 0.01 0.30 -0.51 4.01 3.93 2k3mA2 GLY 44 HA3 0.17 0.03 0.40 -0.51 4.01 4.10 2k3mA2 PHE 45 H 0.15 0.60 -1.42 -0.55 8.34 7.12 2k3mA2 PHE 45 HA 0.07 0.12 0.33 -0.75 4.62 4.39 2k3mA2 PHE 45 HB2 0.05 -0.02 0.08 -0.04 3.15 3.22 2k3mA2 PHE 45 HB3 0.07 0.01 -0.40 -0.04 3.06 2.69 2k3mA2 PHE 45 HD2 0.05 0.04 -0.02 -0.04 7.28 7.31 2k3mA2 PHE 45 HE2 0.03 -0.02 -0.07 -0.04 7.38 7.28 2k3mA2 PHE 45 HZ 0.16 -0.02 -0.06 -0.04 7.32 7.37 2k3mA2 PHE 46 H 0.06 0.16 -0.02 -0.55 8.34 7.98 2k3mA2 PHE 46 HA -0.38 -0.10 0.36 -0.75 4.62 3.74 2k3mA2 PHE 46 HB2 -1.29 0.07 0.08 -0.04 3.15 1.97 2k3mA2 PHE 46 HB3 -0.43 0.02 0.40 -0.04 3.06 3.02 2k3mA2 PHE 46 HD2 -0.27 0.02 -0.19 -0.04 7.28 6.81 2k3mA2 PHE 46 HE2 -0.05 -0.01 -0.02 -0.04 7.38 7.27 2k3mA2 PHE 46 HZ -0.04 -0.01 -0.00 -0.04 7.32 7.22 2k3mA2 ARG 47 H -0.26 0.03 0.03 -0.55 8.46 7.70 2k3mA2 ARG 47 HA -0.09 -0.06 0.35 -0.75 4.34 3.79 2k3mA2 ARG 47 HB2 0.03 -0.07 0.12 -0.04 1.90 1.94 2k3mA2 ARG 47 HB3 0.16 0.09 -0.02 -0.04 1.80 1.99 2k3mA2 ARG 47 HG2 0.03 0.15 -0.01 -0.04 1.67 1.79 2k3mA2 ARG 47 HG3 0.00 0.01 -0.46 -0.04 1.67 1.18 2k3mA2 ARG 47 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 2k3mA2 ARG 47 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 2k3mA2 CYS 48 H -0.04 0.09 0.13 -0.55 8.50 8.14 2k3mA2 CYS 48 HA -0.03 0.01 0.38 -0.75 4.58 4.19 2k3mA2 CYS 48 HB2 -0.02 -0.03 -0.11 -0.04 2.97 2.78 2k3mA2 CYS 48 HB3 -0.01 0.23 0.15 -0.04 2.97 3.29 2k3mA2 ASN 49 H -0.05 0.08 0.11 -0.55 8.53 8.13 2k3mA2 ASN 49 HA -0.01 0.31 0.83 -0.75 4.76 5.13 2k3mA2 ASN 49 HB2 -0.06 -0.14 -0.12 -0.04 2.88 2.52 2k3mA2 ASN 49 HB3 -0.04 0.01 -0.09 -0.04 2.79 2.62 2k3mA2 ASN 49 HD21 0.02 0.48 -0.35 -0.04 7.03 7.15 2k3mA2 ASN 49 HD22 0.09 -0.05 -0.05 -0.04 7.74 7.69 2k3mA2 PRO 50 HA -0.10 0.10 0.34 -0.51 4.44 4.26 2k3mA2 PRO 50 HB2 -0.05 0.02 0.19 -0.04 2.28 2.39 2k3mA2 PRO 50 HB3 -0.04 0.04 0.12 -0.04 2.02 2.10 2k3mA2 PRO 50 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 2k3mA2 PRO 50 HG3 0.02 0.08 0.08 -0.04 2.03 2.16 2k3mA2 PRO 50 HD2 -0.01 0.11 0.17 -0.04 3.68 3.90 2k3mA2 PRO 50 HD3 -0.00 0.21 0.15 -0.04 3.65 3.97 2k3mA2 GLU 51 H -0.11 1.07 0.20 -0.55 8.60 9.22 2k3mA2 GLU 51 HA -0.10 0.00 0.24 -0.75 4.29 3.67 2k3mA2 GLU 51 HB2 -0.14 -0.02 0.21 -0.04 2.09 2.10 2k3mA2 GLU 51 HB3 -0.14 0.04 0.12 -0.04 1.99 1.97 2k3mA2 GLU 51 HG2 -0.55 0.23 -0.28 -0.04 2.34 1.70 2k3mA2 GLU 51 HG3 -0.60 -0.03 -0.05 -0.04 2.34 1.62 2k3mA2 ARG 52 H -0.08 0.02 -0.63 -0.55 8.46 7.22 2k3mA2 ARG 52 HA -0.04 0.12 0.88 -0.75 4.34 4.54 2k3mA2 ARG 52 HB2 -0.03 -0.05 -0.02 -0.04 1.90 1.76 2k3mA2 ARG 52 HB3 -0.02 -0.05 0.03 -0.04 1.80 1.72 2k3mA2 ARG 52 HG2 -0.00 -0.05 0.06 -0.04 1.67 1.64 2k3mA2 ARG 52 HG3 -0.08 0.37 -0.15 -0.04 1.67 1.78 2k3mA2 ARG 52 HD2 0.03 -0.12 -0.00 -0.04 3.22 3.09 2k3mA2 ARG 52 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.18 2k3mA2 ILE 53 H -0.03 0.12 0.09 -0.55 8.25 7.89 2k3mA2 ILE 53 HA -0.04 -0.01 0.31 -0.75 4.18 3.68 2k3mA2 ILE 53 HB -0.02 0.04 0.11 -0.04 1.89 1.98 2k3mA2 ILE 53 HG12 -0.02 0.01 -0.08 -0.04 1.49 1.36 2k3mA2 ILE 53 HG13 -0.03 -0.01 -0.32 -0.04 1.21 0.81 2k3mA2 ILE 53 HG23 -0.03 -0.01 -0.02 -0.04 0.93 0.83 2k3mA2 ILE 53 HD13 -0.02 -0.01 -0.01 -0.04 0.88 0.80 2k3mA2 GLN 54 H -0.05 0.09 0.11 -0.55 8.47 8.07 2k3mA2 GLN 54 HA -0.03 0.19 0.66 -0.75 4.36 4.43 2k3mA2 GLN 54 HB2 -0.09 -0.02 0.23 -0.04 2.15 2.24 2k3mA2 GLN 54 HB3 -0.06 -0.00 0.11 -0.04 2.02 2.03 2k3mA2 GLN 54 HG2 -0.30 -0.07 0.02 -0.04 2.40 2.00 2k3mA2 GLN 54 HG3 -0.10 0.19 -0.08 -0.04 2.39 2.36 2k3mA2 GLN 54 HE21 -0.25 -0.00 0.04 -0.04 6.97 6.72 2k3mA2 GLN 54 HE22 -0.10 0.02 0.00 -0.04 7.69 7.57 2k3mA2 ILE 55 H -0.05 0.52 0.00 -0.55 8.25 8.17 2k3mA2 ILE 55 HA -0.06 0.10 0.71 -0.75 4.18 4.18 2k3mA2 ILE 55 HB -0.04 0.01 -0.26 -0.04 1.89 1.56 2k3mA2 ILE 55 HG12 -0.07 0.02 -0.03 -0.04 1.49 1.36 2k3mA2 ILE 55 HG13 -0.11 -0.15 0.09 -0.04 1.21 0.99 2k3mA2 ILE 55 HG23 -0.07 0.02 -0.16 -0.04 0.93 0.68 2k3mA2 ILE 55 HD13 -0.03 0.03 0.06 -0.04 0.88 0.90 2k3mA2 GLY 56 H -0.20 0.18 0.12 -0.55 8.43 7.98 2k3mA2 GLY 56 HA2 -0.37 0.02 0.28 -0.51 4.01 3.43 2k3mA2 GLY 56 HA3 -0.21 0.22 0.78 -0.51 4.01 4.29 2k3mA2 ASP 57 H -0.26 0.00 -0.15 -0.55 8.40 7.45 2k3mA2 ASP 57 HA -0.39 0.09 0.60 -0.75 4.63 4.17 2k3mA2 ASP 57 HB2 -0.40 -0.03 0.07 -0.04 2.71 2.31 2k3mA2 ASP 57 HB3 -1.64 0.14 -0.05 -0.04 2.70 1.11 2k3mA2 TRP 58 H -0.02 0.18 0.16 -0.55 7.97 7.73 2k3mA2 TRP 58 HA -0.00 0.17 0.54 -0.75 4.62 4.58 2k3mA2 TRP 58 HB2 -0.09 0.10 0.11 -0.04 3.23 3.30 2k3mA2 TRP 58 HB3 -0.02 -0.31 0.10 -0.04 3.23 2.96 2k3mA2 TRP 58 HD1 0.08 -0.02 0.09 -0.04 7.22 7.33 2k3mA2 TRP 58 HE1 0.04 0.03 -0.00 -0.04 10.20 10.23 2k3mA2 TRP 58 HE3 -0.05 0.00 0.02 -0.04 7.59 7.53 2k3mA2 TRP 58 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.43 2k3mA2 TRP 58 HZ3 -0.00 0.03 -0.00 -0.04 7.13 7.11 2k3mA2 TRP 58 HH2 0.02 0.02 -0.01 -0.04 7.19 7.18 2k3mA2 ARG 59 H 0.41 0.00 0.19 -0.55 8.46 8.51 2k3mA2 ARG 59 HA 0.19 0.33 0.80 -0.75 4.34 4.91 2k3mA2 ARG 59 HB2 0.20 -0.08 0.14 -0.04 1.90 2.12 2k3mA2 ARG 59 HB3 0.16 0.10 0.06 -0.04 1.80 2.07 2k3mA2 ARG 59 HG2 0.17 0.08 0.00 -0.04 1.67 1.88 2k3mA2 ARG 59 HG3 0.24 0.02 -0.16 -0.04 1.67 1.72 2k3mA2 ARG 59 HD2 0.16 0.05 0.05 -0.04 3.22 3.44 2k3mA2 ARG 59 HD3 0.24 0.07 0.04 -0.04 3.22 3.52 2k3mA2 TYR 60 H 0.32 0.08 0.19 -0.55 8.29 8.32 2k3mA2 TYR 60 HA 0.02 0.20 0.56 -0.75 4.56 4.59 2k3mA2 TYR 60 HB2 -0.05 0.08 0.14 -0.04 3.06 3.19 2k3mA2 TYR 60 HB3 -0.05 0.01 0.15 -0.04 2.98 3.04 2k3mA2 TYR 60 HD2 -0.20 -0.05 0.04 -0.04 7.15 6.89 2k3mA2 TYR 60 HE2 -0.66 0.03 -0.03 -0.04 6.85 6.15 2k3mA2 GLU 61 H -0.14 0.03 -0.41 -0.55 8.60 7.52 2k3mA2 GLU 61 HA -0.78 0.12 0.40 -0.75 4.29 3.28 2k3mA2 GLU 61 HB2 -0.16 0.01 0.06 -0.04 2.09 1.96 2k3mA2 GLU 61 HB3 0.07 0.07 -0.12 -0.04 1.99 1.96 2k3mA2 GLU 61 HG2 0.01 -0.14 0.03 -0.04 2.34 2.19 2k3mA2 GLU 61 HG3 -0.08 0.03 0.07 -0.04 2.34 2.33 2k3mA2 VAL 62 H -0.04 0.18 -0.84 -0.55 8.24 7.00 2k3mA2 VAL 62 HA 0.03 0.06 0.24 -0.75 4.13 3.70 2k3mA2 VAL 62 HB 0.06 0.05 -0.02 -0.04 2.12 2.17 2k3mA2 VAL 62 HG13 0.11 -0.00 0.04 -0.04 0.97 1.08 2k3mA2 VAL 62 HG23 0.05 -0.03 0.02 -0.04 0.95 0.94 2k3mA2 ALA 63 H -0.00 0.20 -0.26 -0.55 8.40 7.79 2k3mA2 ALA 63 HA 0.03 0.15 0.35 -0.75 4.34 4.11 2k3mA2 ALA 63 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 2k3mA2 HIS 64 H 0.03 0.05 -0.25 -0.55 8.41 7.69 2k3mA2 HIS 64 HA -0.06 0.02 0.27 -0.75 4.63 4.11 2k3mA2 HIS 64 HB2 -0.30 -0.07 0.20 -0.04 3.26 3.05 2k3mA2 HIS 64 HB3 -0.13 0.00 0.05 -0.04 3.20 3.08 2k3mA2 HIS 64 HD2 -0.05 -0.00 -0.01 -0.04 6.97 6.86 2k3mA2 HIS 64 HE1 -0.01 0.01 -0.01 -0.04 7.75 7.69 2k3mA2 ASP 65 H 0.03 0.86 0.03 -0.55 8.40 8.77 2k3mA2 ASP 65 HA 0.02 -0.01 0.46 -0.75 4.63 4.35 2k3mA2 ASP 65 HB2 0.03 -0.07 0.06 -0.04 2.71 2.69 2k3mA2 ASP 65 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 2k3mA2 GLY 66 H 0.02 0.64 -0.04 -0.55 8.43 8.51 2k3mA2 GLY 66 HA2 0.04 -0.04 0.37 -0.51 4.01 3.87 2k3mA2 GLY 66 HA3 0.04 0.12 0.45 -0.51 4.01 4.10 2k3mA2 ARG 67 H 0.00 0.70 -1.30 -0.55 8.46 7.31 2k3mA2 ARG 67 HA -0.01 0.07 0.57 -0.75 4.34 4.22 2k3mA2 ARG 67 HB2 -0.04 0.21 0.15 -0.04 1.90 2.18 2k3mA2 ARG 67 HB3 -0.04 -0.54 0.19 -0.04 1.80 1.37 2k3mA2 ARG 67 HG2 -0.06 0.46 0.08 -0.04 1.67 2.11 2k3mA2 ARG 67 HG3 -0.16 -0.07 0.14 -0.04 1.67 1.55 2k3mA2 ARG 67 HD2 -0.04 -0.08 0.12 -0.04 3.22 3.18 2k3mA2 ARG 67 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.05 2k3mA2 LEU 68 H 0.02 0.26 -0.39 -0.55 8.37 7.71 2k3mA2 LEU 68 HA 0.05 0.02 -0.00 -0.75 4.35 3.66 2k3mA2 LEU 68 HB2 0.06 0.05 -0.03 -0.04 1.64 1.68 2k3mA2 LEU 68 HB3 0.05 0.01 0.03 -0.04 1.64 1.69 2k3mA2 LEU 68 HG 0.04 -0.07 -0.17 -0.04 1.64 1.40 2k3mA2 LEU 68 HD13 0.04 0.02 -0.16 -0.04 0.93 0.79 2k3mA2 LEU 68 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 2k3mA2 LEU 69 H 0.03 0.08 -1.08 -0.55 8.37 6.85 2k3mA2 LEU 69 HA 0.03 0.08 0.41 -0.75 4.35 4.12 2k3mA2 LEU 69 HB2 0.02 0.04 0.07 -0.04 1.64 1.72 2k3mA2 LEU 69 HB3 0.01 -0.12 0.16 -0.04 1.64 1.64 2k3mA2 LEU 69 HG 0.01 0.04 0.04 -0.04 1.64 1.69 2k3mA2 LEU 69 HD13 0.00 -0.00 0.02 -0.04 0.93 0.91 2k3mA2 LEU 69 HD23 0.01 -0.00 -0.13 -0.04 0.89 0.73 2k3mA2 ALA 70 H 0.01 0.04 0.11 -0.55 8.40 8.01 2k3mA2 ALA 70 HA 0.03 0.11 0.61 -0.75 4.34 4.34 2k3mA2 ALA 70 HB3 -0.01 -0.04 0.17 -0.04 1.41 1.49 2k3mA2 ALA 71 H -0.02 0.11 0.09 -0.55 8.40 8.03 2k3mA2 ALA 71 HA -0.06 -0.05 0.27 -0.75 4.34 3.75 2k3mA2 ALA 71 HB3 -0.04 -0.05 -0.13 -0.04 1.41 1.15 2k3mA2 HIS 72 H 0.09 0.34 -1.91 -0.55 8.41 6.38 2k3mA2 HIS 72 HA 0.01 0.03 0.37 -0.75 4.63 4.28 2k3mA2 HIS 72 HB2 0.00 0.06 0.19 -0.04 3.26 3.47 2k3mA2 HIS 72 HB3 -0.00 0.26 0.18 -0.04 3.20 3.60 2k3mA2 HIS 72 HD2 -0.00 0.05 0.07 -0.04 6.97 7.04 2k3mA2 HIS 72 HE1 0.00 -0.05 -0.08 -0.04 7.75 7.58 2k3mA2 MET 73 H -0.98 0.12 -0.17 -0.55 8.47 6.90 2k3mA2 MET 73 HA -0.40 0.12 0.58 -0.75 4.52 4.07 2k3mA2 MET 73 HB2 -0.84 0.03 0.08 -0.04 2.15 1.37 2k3mA2 MET 73 HB3 -0.34 -0.07 0.05 -0.04 2.03 1.63 2k3mA2 MET 73 HG2 -0.15 -0.03 -0.15 -0.04 2.63 2.26 2k3mA2 MET 73 HG3 -0.14 0.02 0.04 -0.04 2.56 2.43 2k3mA2 MET 73 HE3 0.08 0.01 -0.01 -0.04 2.10 2.13 2k3mA2 VAL 74 H -0.21 0.01 -0.05 -0.55 8.24 7.44 2k3mA2 VAL 74 HA -0.09 0.01 0.36 -0.75 4.13 3.67 2k3mA2 VAL 74 HB -0.07 -0.01 0.16 -0.04 2.12 2.16 2k3mA2 VAL 74 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.80 2k3mA2 VAL 74 HG23 -0.07 -0.00 0.05 -0.04 0.95 0.88 2k3mA2 ASN 75 H -0.06 0.77 -0.28 -0.55 8.53 8.42 2k3mA2 ASN 75 HA -0.01 -0.11 0.35 -0.75 4.76 4.23 2k3mA2 ASN 75 HB2 0.01 -0.03 0.02 -0.04 2.88 2.84 2k3mA2 ASN 75 HB3 -0.00 0.37 -0.06 -0.04 2.79 3.06 2k3mA2 ASN 75 HD21 0.03 0.20 -0.13 -0.04 7.03 7.09 2k3mA2 ASN 75 HD22 0.06 -0.06 -0.14 -0.04 7.74 7.56 2k3mA2 GLY 76 H -0.07 0.55 -1.31 -0.55 8.43 7.05 2k3mA2 GLY 76 HA2 -0.07 -0.03 0.29 -0.51 4.01 3.70 2k3mA2 GLY 76 HA3 -0.08 0.06 0.31 -0.51 4.01 3.79 2k3mA2 ILE 77 H -0.03 0.42 -0.73 -0.55 8.25 7.36 2k3mA2 ILE 77 HA -0.02 0.12 0.75 -0.75 4.18 4.28 2k3mA2 ILE 77 HB -0.00 -0.02 -0.05 -0.04 1.89 1.77 2k3mA2 ILE 77 HG12 -0.02 0.22 -0.03 -0.04 1.49 1.62 2k3mA2 ILE 77 HG13 0.01 -0.04 -0.06 -0.04 1.21 1.07 2k3mA2 ILE 77 HG23 -0.02 0.05 -0.04 -0.04 0.93 0.88 2k3mA2 ILE 77 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 2k3mA2 VAL 78 H -0.00 0.09 0.09 -0.55 8.24 7.87 2k3mA2 VAL 78 HA 0.01 -0.02 0.38 -0.75 4.13 3.76 2k3mA2 VAL 78 HB 0.01 0.20 0.20 -0.04 2.12 2.50 2k3mA2 VAL 78 HG13 0.01 -0.00 -0.06 -0.04 0.97 0.88 2k3mA2 VAL 78 HG23 0.01 -0.01 0.12 -0.04 0.95 1.03 2k3mA2 ILE 79 H 0.01 0.36 -0.69 -0.55 8.25 7.38 2k3mA2 ILE 79 HA 0.02 0.05 0.65 -0.75 4.18 4.15 2k3mA2 ILE 79 HB 0.08 -0.05 0.03 -0.04 1.89 1.91 2k3mA2 ILE 79 HG12 0.00 0.10 -0.14 -0.04 1.49 1.40 2k3mA2 ILE 79 HG13 -0.01 0.15 -0.12 -0.04 1.21 1.19 2k3mA2 ILE 79 HG23 0.08 0.01 -0.07 -0.04 0.93 0.90 2k3mA2 ILE 79 HD13 -0.01 -0.02 -0.06 -0.04 0.88 0.76 2k3mA2 ALA 80 H -0.00 0.45 -0.04 -0.55 8.40 8.26 2k3mA2 ALA 80 HA 0.00 0.01 0.54 -0.75 4.34 4.13 2k3mA2 ALA 80 HB3 -0.02 0.05 0.19 -0.04 1.41 1.60 2k3mA2 GLU 81 H 0.00 0.27 -0.51 -0.55 8.60 7.81 2k3mA2 GLU 81 HA -0.00 0.08 0.46 -0.75 4.29 4.07 2k3mA2 GLU 81 HB2 -0.00 0.19 0.09 -0.04 2.09 2.32 2k3mA2 GLU 81 HB3 -0.02 -0.02 0.02 -0.04 1.99 1.93 2k3mA2 GLU 81 HG2 0.02 -0.01 -0.10 -0.04 2.34 2.20 2k3mA2 GLU 81 HG3 0.02 -0.03 -0.03 -0.04 2.34 2.27 2k3mA2 ASP 82 H -0.01 0.23 0.00 -0.55 8.40 8.07 2k3mA2 ASP 82 HA -0.02 0.06 0.39 -0.75 4.63 4.30 2k3mA2 ASP 82 HB2 -0.02 -0.09 0.03 -0.04 2.71 2.59 2k3mA2 ASP 82 HB3 -0.03 0.11 0.14 -0.04 2.70 2.87 2k3mA2 ALA 83 H 0.01 0.31 -0.10 -0.55 8.40 8.08 2k3mA2 ALA 83 HA 0.04 -0.04 0.30 -0.75 4.34 3.88 2k3mA2 ALA 83 HB3 0.02 0.11 -0.02 -0.04 1.41 1.48 2k3mA2 LEU 84 H 0.01 0.24 -0.22 -0.55 8.37 7.85 2k3mA2 LEU 84 HA 0.01 -0.02 0.36 -0.75 4.35 3.94 2k3mA2 LEU 84 HB2 -0.00 0.09 0.18 -0.04 1.64 1.87 2k3mA2 LEU 84 HB3 0.00 -0.07 0.06 -0.04 1.64 1.58 2k3mA2 LEU 84 HG 0.00 0.10 0.11 -0.04 1.64 1.81 2k3mA2 LEU 84 HD13 -0.00 0.01 0.07 -0.04 0.93 0.97 2k3mA2 LEU 84 HD23 0.00 -0.03 0.06 -0.04 0.89 0.88 2k3mA2 ILE 85 H 0.00 0.56 -0.29 -0.55 8.25 7.97 2k3mA2 ILE 85 HA 0.01 0.16 0.81 -0.75 4.18 4.41 2k3mA2 ILE 85 HB -0.00 -0.04 -0.03 -0.04 1.89 1.78 2k3mA2 ILE 85 HG12 -0.02 0.02 0.02 -0.04 1.49 1.47 2k3mA2 ILE 85 HG13 -0.01 0.09 0.05 -0.04 1.21 1.30 2k3mA2 ILE 85 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.83 2k3mA2 ILE 85 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 2k3mA2 ALA 86 H 0.01 0.07 -0.25 -0.55 8.40 7.69 2k3mA2 ALA 86 HA 0.02 -0.02 0.38 -0.75 4.34 3.96 2k3mA2 ALA 86 HB3 0.02 -0.01 -0.05 -0.04 1.41 1.34 2k3mA2 GLU 87 H 0.04 1.21 -0.28 -0.55 8.60 9.02 2k3mA2 GLU 87 HA 0.09 -0.03 0.29 -0.75 4.29 3.88 2k3mA2 GLU 87 HB2 0.05 -0.06 0.10 -0.04 2.09 2.14 2k3mA2 GLU 87 HB3 0.05 -0.08 -0.08 -0.04 1.99 1.83 2k3mA2 GLU 87 HG2 0.03 0.24 -0.41 -0.04 2.34 2.15 2k3mA2 GLU 87 HG3 0.03 -0.07 -0.14 -0.04 2.34 2.11 2k3mA2 ALA 88 H 0.04 0.39 -1.27 -0.55 8.40 7.02 2k3mA2 ALA 88 HA 0.03 0.11 0.88 -0.75 4.34 4.61 2k3mA2 ALA 88 HB3 0.02 -0.01 0.06 -0.04 1.41 1.43 2k3mA2 VAL 89 H 0.06 0.72 0.30 -0.55 8.24 8.77 2k3mA2 VAL 89 HA 0.04 0.14 0.84 -0.75 4.13 4.40 2k3mA2 VAL 89 HB 0.05 -0.02 0.23 -0.04 2.12 2.34 2k3mA2 VAL 89 HG13 0.02 -0.00 0.01 -0.04 0.97 0.96 2k3mA2 VAL 89 HG23 0.05 0.04 0.17 -0.04 0.95 1.18 2k3mA2 GLY 90 H 0.05 0.20 -0.45 -0.55 8.43 7.68 2k3mA2 GLY 90 HA2 0.04 0.12 0.43 -0.51 4.01 4.09 2k3mA2 GLY 90 HA3 0.00 0.09 0.25 -0.51 4.01 3.84 2k3mA2 PRO 91 HA -0.09 0.02 0.33 -0.51 4.44 4.19 2k3mA2 PRO 91 HB2 -0.01 0.07 -0.07 -0.04 2.28 2.22 2k3mA2 PRO 91 HB3 -0.03 0.01 0.11 -0.04 2.02 2.07 2k3mA2 PRO 91 HG2 -0.00 0.12 0.06 -0.04 2.03 2.16 2k3mA2 PRO 91 HG3 -0.02 0.04 0.07 -0.04 2.03 2.09 2k3mA2 PRO 91 HD2 0.01 0.12 -0.11 -0.04 3.68 3.66 2k3mA2 PRO 91 HD3 -0.01 0.13 0.06 -0.04 3.65 3.80 2k3mA2 HIS 92 H -0.03 0.22 -1.44 -0.55 8.41 6.61 2k3mA2 HIS 92 HA -0.04 -0.04 0.34 -0.75 4.63 4.14 2k3mA2 HIS 92 HB2 -0.04 -0.05 0.13 -0.04 3.26 3.25 2k3mA2 HIS 92 HB3 -0.04 0.27 0.15 -0.04 3.20 3.54 2k3mA2 HIS 92 HD2 -0.05 0.13 0.08 -0.04 6.97 7.09 2k3mA2 HIS 92 HE1 -0.16 -0.06 -0.12 -0.04 7.75 7.36 2k3mA2 LEU 93 H -0.57 0.57 -0.39 -0.55 8.37 7.44 2k3mA2 LEU 93 HA -0.29 0.06 0.37 -0.75 4.35 3.74 2k3mA2 LEU 93 HB2 -0.27 0.00 -0.06 -0.04 1.64 1.27 2k3mA2 LEU 93 HB3 -0.61 0.11 0.05 -0.04 1.64 1.14 2k3mA2 LEU 93 HG -0.26 -0.16 0.05 -0.04 1.64 1.23 2k3mA2 LEU 93 HD13 -0.12 0.02 -0.07 -0.04 0.93 0.73 2k3mA2 LEU 93 HD23 -0.26 0.02 -0.08 -0.04 0.89 0.52 2k3mA2 ALA 94 H -0.15 0.13 -0.02 -0.55 8.40 7.82 2k3mA2 ALA 94 HA -0.06 0.05 0.37 -0.75 4.34 3.94 2k3mA2 ALA 94 HB3 -0.05 0.02 0.12 -0.04 1.41 1.45 2k3mA2 ARG 95 H -0.05 0.49 -0.11 -0.55 8.46 8.24 2k3mA2 ARG 95 HA -0.02 0.00 0.40 -0.75 4.34 3.97 2k3mA2 ARG 95 HB2 0.01 0.03 0.12 -0.04 1.90 2.01 2k3mA2 ARG 95 HB3 0.00 -0.03 0.03 -0.04 1.80 1.76 2k3mA2 ARG 95 HG2 -0.02 -0.06 0.04 -0.04 1.67 1.59 2k3mA2 ARG 95 HG3 -0.01 0.02 -0.11 -0.04 1.67 1.54 2k3mA2 ARG 95 HD2 -0.01 -0.03 0.02 -0.04 3.22 3.16 2k3mA2 ARG 95 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.14 2k3mA2 ALA 96 H 0.02 0.79 -0.10 -0.55 8.40 8.57 2k3mA2 ALA 96 HA 0.01 -0.05 0.37 -0.75 4.34 3.92 2k3mA2 ALA 96 HB3 0.07 0.03 0.15 -0.04 1.41 1.61 2k3mA2 LEU 97 H -0.02 0.34 -1.26 -0.55 8.37 6.88 2k3mA2 LEU 97 HA -0.02 0.01 0.39 -0.75 4.35 3.98 2k3mA2 LEU 97 HB2 -0.01 0.29 0.25 -0.04 1.64 2.13 2k3mA2 LEU 97 HB3 -0.01 -0.16 0.10 -0.04 1.64 1.54 2k3mA2 LEU 97 HG -0.01 -0.05 0.04 -0.04 1.64 1.58 2k3mA2 LEU 97 HD13 -0.00 -0.04 -0.12 -0.04 0.93 0.73 2k3mA2 LEU 97 HD23 -0.02 0.05 0.10 -0.04 0.89 0.98 2k3mA2 GLY 98 H -0.00 0.15 -0.02 -0.55 8.43 8.01 2k3mA2 GLY 98 HA2 0.01 -0.04 0.48 -0.51 4.01 3.95 2k3mA2 GLY 98 HA3 0.00 0.02 0.44 -0.51 4.01 3.96 2k3mA2 GLN 99 H -0.00 1.16 -0.45 -0.55 8.47 8.64 2k3mA2 GLN 99 HA -0.00 -0.02 0.42 -0.75 4.36 4.00 2k3mA2 GLN 99 HB2 0.01 0.02 0.04 -0.04 2.15 2.18 2k3mA2 GLN 99 HB3 -0.01 0.07 -0.17 -0.04 2.02 1.88 2k3mA2 GLN 99 HG2 -0.01 -0.05 0.02 -0.04 2.40 2.32 2k3mA2 GLN 99 HG3 -0.00 -0.02 -0.01 -0.04 2.39 2.31 2k3mA2 GLN 99 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 2k3mA2 GLN 99 HE22 0.10 0.01 -0.08 -0.04 7.69 7.68 2k3mA2 ILE 100 H -0.00 0.69 -0.34 -0.55 8.25 8.05 2k3mA2 ILE 100 HA 0.00 0.04 0.36 -0.75 4.18 3.83 2k3mA2 ILE 100 HB -0.01 0.07 0.20 -0.04 1.89 2.11 2k3mA2 ILE 100 HG12 -0.02 -0.02 -0.00 -0.04 1.49 1.41 2k3mA2 ILE 100 HG13 -0.00 -0.02 0.04 -0.04 1.21 1.19 2k3mA2 ILE 100 HG23 0.02 -0.04 -0.14 -0.04 0.93 0.72 2k3mA2 ILE 100 HD13 -0.04 -0.01 -0.08 -0.04 0.88 0.71 2k3mA2 VAL 101 H 0.03 0.34 -0.27 -0.55 8.24 7.79 2k3mA2 VAL 101 HA 0.11 0.10 0.34 -0.75 4.13 3.93 2k3mA2 VAL 101 HB 0.02 0.15 0.22 -0.04 2.12 2.46 2k3mA2 VAL 101 HG13 0.01 -0.03 -0.13 -0.04 0.97 0.79 2k3mA2 VAL 101 HG23 0.04 0.01 0.05 -0.04 0.95 1.01 2k3mA2 CYS 102 H 0.01 0.42 -0.01 -0.55 8.50 8.37 2k3mA2 CYS 102 HA -0.01 -0.27 0.38 -0.75 4.58 3.93 2k3mA2 CYS 102 HB2 -0.01 -0.09 0.14 -0.04 2.97 2.97 2k3mA2 CYS 102 HB3 -0.00 0.16 0.14 -0.04 2.97 3.22 2k3mA2 ARG 103 H 0.03 0.11 -1.47 -0.55 8.46 6.58 2k3mA2 ARG 103 HA 0.02 0.07 0.54 -0.75 4.34 4.22 2k3mA2 ARG 103 HB2 0.02 0.05 0.03 -0.04 1.90 1.96 2k3mA2 ARG 103 HB3 0.06 0.13 0.08 -0.04 1.80 2.02 2k3mA2 ARG 103 HG2 0.05 -0.01 0.03 -0.04 1.67 1.70 2k3mA2 ARG 103 HG3 0.03 -0.03 -0.01 -0.04 1.67 1.62 2k3mA2 ARG 103 HD2 0.04 -0.00 -0.04 -0.04 3.22 3.17 2k3mA2 ARG 103 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.16 2k3mA2 TYR 104 H 0.11 0.35 0.11 -0.55 8.29 8.30 2k3mA2 TYR 104 HA -0.00 0.11 0.71 -0.75 4.56 4.63 2k3mA2 TYR 104 HB2 -0.00 -0.03 0.07 -0.04 3.06 3.05 2k3mA2 TYR 104 HB3 -0.01 -0.04 0.13 -0.04 2.98 3.02 2k3mA2 TYR 104 HD2 -0.00 -0.00 0.06 -0.04 7.15 7.16 2k3mA2 TYR 104 HE2 -0.00 -0.03 0.03 -0.04 6.85 6.81 2k3mA2 GLY 105 H -0.05 0.18 -0.80 -0.55 8.43 7.21 2k3mA2 GLY 105 HA2 -0.24 0.09 0.43 -0.51 4.01 3.79 2k3mA2 GLY 105 HA3 -0.12 -0.16 0.21 -0.51 4.01 3.43 2k3mA2 ALA 106 H -0.04 0.01 -0.07 -0.55 8.40 7.76 2k3mA2 ALA 106 HA -0.02 -0.14 0.41 -0.75 4.34 3.83 2k3mA2 ALA 106 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 2k3mA2 THR 107 H -0.03 0.02 0.04 -0.55 8.28 7.75 2k3mA2 THR 107 HA -0.03 0.25 0.56 -0.75 4.39 4.42 2k3mA2 THR 107 HB -0.02 -0.12 0.13 -0.04 4.32 4.26 2k3mA2 THR 107 HG23 -0.02 0.02 -0.07 -0.04 1.22 1.11 2k3mA2 VAL 108 H -0.02 0.06 0.09 -0.55 8.24 7.82 2k3mA2 VAL 108 HA -0.01 0.13 0.48 -0.75 4.13 3.98 2k3mA2 VAL 108 HB -0.01 0.03 0.04 -0.04 2.12 2.15 2k3mA2 VAL 108 HG13 -0.01 0.02 0.06 -0.04 0.97 0.99 2k3mA2 VAL 108 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.94 2k3mA2 ILE 109 H -0.01 -0.04 -0.18 -0.55 8.25 7.47 2k3mA2 ILE 109 HA -0.01 0.01 0.30 -0.75 4.18 3.73 2k3mA2 ILE 109 HB -0.01 -0.01 0.03 -0.04 1.89 1.86 2k3mA2 ILE 109 HG12 -0.01 -0.12 0.06 -0.04 1.49 1.39 2k3mA2 ILE 109 HG13 -0.01 0.03 0.07 -0.04 1.21 1.26 2k3mA2 ILE 109 HG23 -0.00 0.03 -0.12 -0.04 0.93 0.80 2k3mA2 ILE 109 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.83 2k3mA2 PRO 110 HA -0.00 0.00 0.35 -0.51 4.44 4.28 2k3mA2 PRO 110 HB2 -0.01 -0.01 -0.01 -0.04 2.28 2.21 2k3mA2 PRO 110 HB3 -0.01 0.02 0.10 -0.04 2.02 2.09 2k3mA2 PRO 110 HG2 -0.01 0.15 0.03 -0.04 2.03 2.16 2k3mA2 PRO 110 HG3 -0.02 0.16 0.16 -0.04 2.03 2.29 2k3mA2 PRO 110 HD2 -0.01 -0.26 -0.95 -0.04 3.68 2.42 2k3mA2 PRO 110 HD3 -0.01 0.13 0.06 -0.04 3.65 3.79 2k3mA2 ASN 111 H -0.01 0.42 -0.46 -0.55 8.53 7.93 2k3mA2 ASN 111 HA -0.00 0.06 0.43 -0.75 4.76 4.49 2k3mA2 ASN 111 HB2 -0.01 0.06 0.21 -0.04 2.88 3.10 2k3mA2 ASN 111 HB3 -0.00 -0.10 0.27 -0.04 2.79 2.92 2k3mA2 ASN 111 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 2k3mA2 ASN 111 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 2k3mA2 ILE 112 H 0.00 0.34 0.08 -0.55 8.25 8.12 2k3mA2 ILE 112 HA 0.01 0.11 0.49 -0.75 4.18 4.03 2k3mA2 ILE 112 HB 0.02 0.03 0.04 -0.04 1.89 1.93 2k3mA2 ILE 112 HG12 0.03 -0.06 -0.40 -0.04 1.49 1.02 2k3mA2 ILE 112 HG13 0.02 -0.10 -0.23 -0.04 1.21 0.87 2k3mA2 ILE 112 HG23 0.01 0.02 0.05 -0.04 0.93 0.97 2k3mA2 ILE 112 HD13 0.01 -0.00 -0.09 -0.04 0.88 0.76 2k3mA2 ASN 113 H 0.01 0.30 -0.37 -0.55 8.53 7.92 2k3mA2 ASN 113 HA 0.01 0.01 0.34 -0.75 4.76 4.37 2k3mA2 ASN 113 HB2 0.01 0.01 0.04 -0.04 2.88 2.90 2k3mA2 ASN 113 HB3 0.00 -0.06 0.25 -0.04 2.79 2.94 2k3mA2 ASN 113 HD21 0.01 -0.01 -0.07 -0.04 7.03 6.92 2k3mA2 ASN 113 HD22 0.01 0.01 -0.09 -0.04 7.74 7.63 2k3mA2 ALA 114 H 0.00 0.51 -0.20 -0.55 8.40 8.17 2k3mA2 ALA 114 HA 0.00 -0.01 0.34 -0.75 4.34 3.92 2k3mA2 ALA 114 HB3 0.00 0.03 0.11 -0.04 1.41 1.51 2k3mA2 ALA 115 H 0.01 0.08 -0.92 -0.55 8.40 7.02 2k3mA2 ALA 115 HA 0.00 0.07 0.47 -0.75 4.34 4.12 2k3mA2 ALA 115 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 2k3mA2 ILE 116 H 0.02 0.78 0.16 -0.55 8.25 8.65 2k3mA2 ILE 116 HA 0.00 0.07 0.44 -0.75 4.18 3.94 2k3mA2 ILE 116 HB 0.05 -0.02 0.05 -0.04 1.89 1.92 2k3mA2 ILE 116 HG12 0.01 -0.08 -0.12 -0.04 1.49 1.26 2k3mA2 ILE 116 HG13 -0.00 -0.02 0.02 -0.04 1.21 1.17 2k3mA2 ILE 116 HG23 0.03 0.04 -0.03 -0.04 0.93 0.93 2k3mA2 ILE 116 HD13 0.10 0.02 -0.05 -0.04 0.88 0.92 2k3mA2 GLU 117 H 0.01 0.58 -0.00 -0.55 8.60 8.64 2k3mA2 GLU 117 HA 0.00 -0.08 0.37 -0.75 4.29 3.83 2k3mA2 GLU 117 HB2 0.01 0.24 0.10 -0.04 2.09 2.39 2k3mA2 GLU 117 HB3 0.00 -0.04 -0.10 -0.04 1.99 1.81 2k3mA2 GLU 117 HG2 0.01 -0.01 0.00 -0.04 2.34 2.30 2k3mA2 GLU 117 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 2k3mA2 VAL 118 H -0.00 0.30 -0.36 -0.55 8.24 7.63 2k3mA2 VAL 118 HA -0.01 -0.01 0.12 -0.75 4.13 3.47 2k3mA2 VAL 118 HB -0.00 0.19 0.03 -0.04 2.12 2.29 2k3mA2 VAL 118 HG13 -0.01 -0.03 0.01 -0.04 0.97 0.90 2k3mA2 VAL 118 HG23 -0.00 -0.05 0.06 -0.04 0.95 0.91 2k3mA2 LEU 119 H -0.01 0.28 -1.30 -0.55 8.37 6.80 2k3mA2 LEU 119 HA -0.02 0.00 0.54 -0.75 4.35 4.12 2k3mA2 LEU 119 HB2 -0.02 -0.02 0.19 -0.04 1.64 1.75 2k3mA2 LEU 119 HB3 -0.03 -0.07 0.17 -0.04 1.64 1.68 2k3mA2 LEU 119 HG -0.04 -0.09 0.01 -0.04 1.64 1.48 2k3mA2 LEU 119 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2k3mA2 LEU 119 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.83 2k3mA2 GLY 120 H -0.02 0.23 0.11 -0.55 8.43 8.22 2k3mA2 GLY 120 HA2 -0.03 0.04 0.47 -0.51 4.01 3.99 2k3mA2 GLY 120 HA3 -0.02 -0.13 0.39 -0.51 4.01 3.74 2k3mA2 THR 121 H -0.04 -0.28 0.19 -0.55 8.28 7.60 2k3mA2 THR 121 HA -0.05 0.19 0.44 -0.75 4.39 4.21 2k3mA2 THR 121 HB -0.18 -0.08 -0.05 -0.04 4.32 3.97 2k3mA2 THR 121 HG23 -0.12 -0.04 0.03 -0.04 1.22 1.05 2k3mA2 GLY 122 H -0.04 -0.19 0.14 -0.55 8.43 7.80 2k3mA2 GLY 122 HA2 -0.00 -0.02 0.28 -0.51 4.01 3.76 2k3mA2 GLY 122 HA3 -0.01 0.19 0.66 -0.51 4.01 4.34 2k3mA2 THR 123 H -0.07 0.14 -0.32 -0.55 8.28 7.48 2k3mA2 THR 123 HA 0.04 0.00 0.30 -0.75 4.39 3.98 2k3mA2 THR 123 HB -0.02 0.00 0.04 -0.04 4.32 4.29 2k3mA2 THR 123 HG23 -0.25 -0.00 -0.00 -0.04 1.22 0.92 2k3mA2 ASP 124 H 0.08 0.17 0.27 -0.55 8.40 8.37 2k3mA2 ASP 124 HA 0.12 0.08 0.71 -0.75 4.63 4.79 2k3mA2 ASP 124 HB2 0.05 0.04 0.06 -0.04 2.71 2.82 2k3mA2 ASP 124 HB3 0.06 -0.07 0.01 -0.04 2.70 2.65 2k3mA2 TYR 125 H 0.19 0.27 0.17 -0.55 8.29 8.36 2k3mA2 TYR 125 HA 0.05 0.14 0.68 -0.75 4.56 4.66 2k3mA2 TYR 125 HB2 0.04 0.05 0.04 -0.04 3.06 3.15 2k3mA2 TYR 125 HB3 0.04 -0.03 -0.25 -0.04 2.98 2.70 2k3mA2 TYR 125 HD2 0.05 0.02 -0.08 -0.04 7.15 7.10 2k3mA2 TYR 125 HE2 0.06 0.00 -0.14 -0.04 6.85 6.72 2k3mA2 ARG 126 H -0.22 0.30 0.16 -0.55 8.46 8.14 2k3mA2 ARG 126 HA -0.72 0.10 0.64 -0.75 4.34 3.61 2k3mA2 ARG 126 HB2 -0.13 -0.01 -0.28 -0.04 1.90 1.44 2k3mA2 ARG 126 HB3 -0.11 0.03 -0.11 -0.04 1.80 1.57 2k3mA2 ARG 126 HG2 -0.09 0.00 -0.05 -0.04 1.67 1.50 2k3mA2 ARG 126 HG3 -0.16 -0.14 0.08 -0.04 1.67 1.42 2k3mA2 ARG 126 HD2 -0.11 0.01 -0.11 -0.04 3.22 2.98 2k3mA2 ARG 126 HD3 -0.08 -0.03 -0.01 -0.04 3.22 3.06 2k3mA2 PHE 127 H -0.14 0.12 0.01 -0.55 8.34 7.78 2k3mA2 PHE 127 HA -0.03 0.15 0.28 -0.75 4.62 4.27 2k3mA2 PHE 127 HB2 0.06 0.13 0.01 -0.04 3.15 3.31 2k3mA2 PHE 127 HB3 0.08 -0.03 -0.23 -0.04 3.06 2.83 2k3mA2 PHE 127 HD2 0.08 0.02 -0.01 -0.04 7.28 7.33 2k3mA2 PHE 127 HE2 0.04 -0.00 -0.02 -0.04 7.38 7.35 2k3mA2 PHE 127 HZ 0.01 -0.02 -0.02 -0.04 7.32 7.26