============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 11 0.840 21.113 6.787 -4.067 -99.200 -91.000 PHE 12 1.000 20.165 10.397 -0.364 -99.200 -91.000 TRP 23 1.040 6.096 3.245 0.791 -99.200 -91.000 TRP6 23 1.020 4.952 1.189 0.717 -99.200 -91.000 HIS 24 0.900 12.408 1.016 -4.016 -99.200 -91.000 HIS 42 0.900 0.455 5.515 -0.881 -99.200 -91.000 HIS 45 0.900 -5.369 -5.544 2.664 -99.200 -91.000 TYR 50 0.840 -3.832 -3.023 -3.311 -99.200 -91.000 HIS 53 0.900 -12.511 4.177 1.324 -99.200 -91.000 TYR 56 0.840 -7.504 -0.162 3.365 -99.200 -91.000 PHE 60 1.000 -8.309 -6.397 0.773 -99.200 -91.000 PHE 65 1.000 -16.755 -8.501 11.388 -99.200 -91.000 HIS 73 0.900 -7.903 -25.669 18.540 -99.200 -91.000 PHE 75 1.000 -6.373 -31.957 24.162 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA42 PRO 1 HA -0.11 0.02 0.28 -0.51 4.44 4.12 1imlA42 PRO 1 HB2 -0.15 0.01 0.10 -0.04 2.28 2.20 1imlA42 PRO 1 HB3 -0.12 -0.01 0.16 -0.04 2.02 2.00 1imlA42 PRO 1 HG2 -0.12 -0.02 0.07 -0.04 2.03 1.92 1imlA42 PRO 1 HG3 -0.10 0.03 0.06 -0.04 2.03 1.98 1imlA42 PRO 1 HD2 -0.10 -0.06 0.07 -0.04 3.68 3.55 1imlA42 PRO 1 HD3 -0.08 0.02 0.04 -0.04 3.65 3.58 1imlA42 LYS 2 H -0.12 -0.01 0.09 -0.55 8.42 7.83 1imlA42 LYS 2 HA -0.09 -0.27 0.49 -0.75 4.32 3.70 1imlA42 LYS 2 HB2 -0.09 0.19 0.13 -0.04 1.87 2.05 1imlA42 LYS 2 HB3 -0.04 0.12 0.20 -0.04 1.79 2.03 1imlA42 LYS 2 HG2 -0.07 -0.02 -0.70 -0.04 1.46 0.62 1imlA42 LYS 2 HG3 -0.04 0.03 -0.13 -0.04 1.46 1.27 1imlA42 LYS 2 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.62 1imlA42 LYS 2 HD3 -0.04 -0.17 0.08 -0.04 1.68 1.51 1imlA42 LYS 2 HE2 -0.03 -0.02 -0.02 -0.04 2.99 2.87 1imlA42 LYS 2 HE3 -0.04 0.07 -0.08 -0.04 2.99 2.90 1imlA42 CYS 3 H -0.07 0.31 0.21 -0.55 8.50 8.40 1imlA42 CYS 3 HA -0.32 0.32 0.40 -0.75 4.58 4.23 1imlA42 CYS 3 HB2 -0.16 0.01 0.02 -0.04 2.97 2.79 1imlA42 CYS 3 HB3 0.09 -0.26 0.18 -0.04 2.97 2.94 1imlA42 PRO 4 HA -0.24 0.14 0.51 -0.51 4.44 4.34 1imlA42 PRO 4 HB2 -0.57 -0.03 -0.18 -0.04 2.28 1.46 1imlA42 PRO 4 HB3 -0.48 0.02 0.06 -0.04 2.02 1.58 1imlA42 PRO 4 HG2 -4.61 -0.02 -0.04 -0.04 2.03 -2.68 1imlA42 PRO 4 HG3 -1.22 0.13 0.03 -0.04 2.03 0.93 1imlA42 PRO 4 HD2 -0.98 -0.13 0.18 -0.04 3.68 2.71 1imlA42 PRO 4 HD3 -0.93 0.57 0.28 -0.04 3.65 3.53 1imlA42 LYS 5 H 0.09 -0.09 -0.25 -0.55 8.42 7.61 1imlA42 LYS 5 HA 0.22 0.52 0.76 -0.75 4.32 5.07 1imlA42 LYS 5 HB2 0.55 -0.09 0.07 -0.04 1.87 2.36 1imlA42 LYS 5 HB3 0.23 -0.11 0.04 -0.04 1.79 1.92 1imlA42 LYS 5 HG2 0.19 0.16 0.13 -0.04 1.46 1.90 1imlA42 LYS 5 HG3 0.16 -0.03 -0.04 -0.04 1.46 1.51 1imlA42 LYS 5 HD2 0.06 0.04 -0.01 -0.04 1.69 1.74 1imlA42 LYS 5 HD3 0.10 -0.06 -0.14 -0.04 1.68 1.55 1imlA42 LYS 5 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1imlA42 LYS 5 HE3 0.04 0.04 0.05 -0.04 2.99 3.08 1imlA42 CYS 6 H 0.18 -0.06 0.07 -0.55 8.50 8.13 1imlA42 CYS 6 HA 0.07 0.25 0.60 -0.75 4.58 4.74 1imlA42 CYS 6 HB2 0.05 0.07 -0.02 -0.04 2.97 3.03 1imlA42 CYS 6 HB3 0.10 0.02 -0.00 -0.04 2.97 3.05 1imlA42 ASP 7 H 0.07 -0.01 -0.14 -0.55 8.40 7.78 1imlA42 ASP 7 HA 0.02 0.18 0.27 -0.75 4.63 4.34 1imlA42 ASP 7 HB2 0.02 0.21 0.22 -0.04 2.71 3.12 1imlA42 ASP 7 HB3 0.01 -0.05 0.12 -0.04 2.70 2.74 1imlA42 LYS 8 H 0.15 -0.05 0.08 -0.55 8.42 8.05 1imlA42 LYS 8 HA 0.06 0.28 0.84 -0.75 4.32 4.75 1imlA42 LYS 8 HB2 0.08 -0.04 -0.06 -0.04 1.87 1.80 1imlA42 LYS 8 HB3 0.22 0.04 -0.02 -0.04 1.79 1.98 1imlA42 LYS 8 HG2 -0.01 0.02 0.08 -0.04 1.46 1.51 1imlA42 LYS 8 HG3 0.02 0.07 0.15 -0.04 1.46 1.66 1imlA42 LYS 8 HD2 -0.07 -0.05 -0.10 -0.04 1.69 1.44 1imlA42 LYS 8 HD3 -0.06 -0.02 -0.01 -0.04 1.68 1.55 1imlA42 LYS 8 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.95 1imlA42 LYS 8 HE3 0.00 0.14 -0.13 -0.04 2.99 2.96 1imlA42 GLU 9 H 0.11 0.25 0.17 -0.55 8.60 8.58 1imlA42 GLU 9 HA 0.03 0.06 0.93 -0.75 4.29 4.57 1imlA42 GLU 9 HB2 0.08 0.02 -0.16 -0.04 2.09 1.99 1imlA42 GLU 9 HB3 0.02 0.02 0.05 -0.04 1.99 2.04 1imlA42 GLU 9 HG2 0.02 0.06 -0.06 -0.04 2.34 2.32 1imlA42 GLU 9 HG3 0.03 -0.02 -0.30 -0.04 2.34 2.01 1imlA42 VAL 10 H -0.01 0.12 0.06 -0.55 8.24 7.86 1imlA42 VAL 10 HA 0.32 0.07 0.13 -0.75 4.13 3.89 1imlA42 VAL 10 HB -0.14 -0.04 0.01 -0.04 2.12 1.91 1imlA42 VAL 10 HG13 -0.04 0.09 -0.17 -0.04 0.97 0.80 1imlA42 VAL 10 HG23 -0.77 -0.01 -0.40 -0.04 0.95 -0.27 1imlA42 TYR 11 H 0.30 0.10 0.14 -0.55 8.29 8.28 1imlA42 TYR 11 HA 0.03 0.14 0.68 -0.75 4.56 4.66 1imlA42 TYR 11 HB2 0.10 0.08 0.11 -0.04 3.06 3.31 1imlA42 TYR 11 HB3 0.12 -0.03 -0.02 -0.04 2.98 3.01 1imlA42 TYR 11 HD2 0.15 0.00 0.01 -0.04 7.15 7.28 1imlA42 TYR 11 HE2 0.10 0.03 0.03 -0.04 6.85 6.98 1imlA42 PHE 12 H -0.41 0.14 0.07 -0.55 8.34 7.59 1imlA42 PHE 12 HA -0.10 0.15 0.13 -0.75 4.62 4.05 1imlA42 PHE 12 HB2 -0.16 -0.07 0.23 -0.04 3.15 3.11 1imlA42 PHE 12 HB3 -0.07 0.07 0.12 -0.04 3.06 3.14 1imlA42 PHE 12 HD2 -0.76 -0.03 0.07 -0.04 7.28 6.52 1imlA42 PHE 12 HE2 -0.24 0.02 0.02 -0.04 7.38 7.14 1imlA42 PHE 12 HZ -0.12 0.03 0.01 -0.04 7.32 7.19 1imlA42 ALA 13 H 0.29 0.14 0.11 -0.55 8.40 8.39 1imlA42 ALA 13 HA 0.13 0.10 -0.10 -0.75 4.34 3.72 1imlA42 ALA 13 HB3 0.12 0.02 0.11 -0.04 1.41 1.62 1imlA42 GLU 14 H 0.20 0.05 -0.83 -0.55 8.60 7.48 1imlA42 GLU 14 HA 0.10 0.15 0.61 -0.75 4.29 4.40 1imlA42 GLU 14 HB2 0.21 -0.03 -0.11 -0.04 2.09 2.12 1imlA42 GLU 14 HB3 0.18 -0.09 0.16 -0.04 1.99 2.20 1imlA42 GLU 14 HG2 0.08 -0.00 0.04 -0.04 2.34 2.41 1imlA42 GLU 14 HG3 0.09 0.07 -0.07 -0.04 2.34 2.39 1imlA42 ARG 15 H 0.09 0.19 -0.38 -0.55 8.46 7.81 1imlA42 ARG 15 HA 0.07 0.21 0.52 -0.75 4.34 4.38 1imlA42 ARG 15 HB2 0.01 -0.12 -0.04 -0.04 1.90 1.71 1imlA42 ARG 15 HB3 0.01 0.33 0.12 -0.04 1.80 2.22 1imlA42 ARG 15 HG2 0.04 -0.08 -0.36 -0.04 1.67 1.23 1imlA42 ARG 15 HG3 0.01 -0.06 -0.09 -0.04 1.67 1.49 1imlA42 ARG 15 HD2 0.07 0.16 -0.09 -0.04 3.22 3.32 1imlA42 ARG 15 HD3 0.05 -0.01 0.01 -0.04 3.22 3.24 1imlA42 VAL 16 H 0.10 0.38 0.10 -0.55 8.24 8.27 1imlA42 VAL 16 HA 0.05 0.07 0.56 -0.75 4.13 4.06 1imlA42 VAL 16 HB -0.05 0.08 -0.00 -0.04 2.12 2.10 1imlA42 VAL 16 HG13 0.00 0.03 -0.31 -0.04 0.97 0.65 1imlA42 VAL 16 HG23 -0.06 -0.02 -0.27 -0.04 0.95 0.56 1imlA42 THR 17 H 0.08 0.21 0.12 -0.55 8.28 8.14 1imlA42 THR 17 HA 0.25 0.05 0.76 -0.75 4.39 4.69 1imlA42 THR 17 HB 0.07 0.07 0.11 -0.04 4.32 4.53 1imlA42 THR 17 HG23 0.06 -0.01 -0.11 -0.04 1.22 1.12 1imlA42 SER 18 H 0.32 0.26 -0.02 -0.55 8.46 8.47 1imlA42 SER 18 HA 0.15 0.00 0.45 -0.75 4.49 4.34 1imlA42 SER 18 HB2 0.29 0.29 -0.20 -0.04 3.95 4.28 1imlA42 SER 18 HB3 0.37 0.03 -0.18 -0.04 3.93 4.11 1imlA42 LEU 19 H 0.09 0.19 0.11 -0.55 8.37 8.22 1imlA42 LEU 19 HA 0.06 0.04 0.26 -0.75 4.35 3.96 1imlA42 LEU 19 HB2 0.33 0.25 -0.30 -0.04 1.64 1.88 1imlA42 LEU 19 HB3 0.09 0.03 0.18 -0.04 1.64 1.90 1imlA42 LEU 19 HG 0.18 0.00 -0.08 -0.04 1.64 1.71 1imlA42 LEU 19 HD13 0.01 0.00 0.04 -0.04 0.93 0.94 1imlA42 LEU 19 HD23 0.12 0.00 -0.24 -0.04 0.89 0.73 1imlA42 GLY 20 H 0.06 0.01 -0.32 -0.55 8.43 7.63 1imlA42 GLY 20 HA2 0.01 -0.03 0.18 -0.51 4.01 3.65 1imlA42 GLY 20 HA3 -0.01 0.07 0.33 -0.51 4.01 3.90 1imlA42 LYS 21 H -0.01 0.28 -0.71 -0.55 8.42 7.42 1imlA42 LYS 21 HA -0.12 -0.03 0.52 -0.75 4.32 3.94 1imlA42 LYS 21 HB2 -0.23 0.02 -0.00 -0.04 1.87 1.61 1imlA42 LYS 21 HB3 -0.33 0.17 0.06 -0.04 1.79 1.65 1imlA42 LYS 21 HG2 -0.15 0.00 0.14 -0.04 1.46 1.41 1imlA42 LYS 21 HG3 -0.11 0.22 0.21 -0.04 1.46 1.74 1imlA42 LYS 21 HD2 -0.09 -0.04 -0.00 -0.04 1.69 1.52 1imlA42 LYS 21 HD3 -0.13 0.00 -0.05 -0.04 1.68 1.46 1imlA42 LYS 21 HE2 -0.15 -0.02 0.01 -0.04 2.99 2.79 1imlA42 LYS 21 HE3 -0.13 0.10 0.06 -0.04 2.99 2.98 1imlA42 ASP 22 H -0.14 0.05 0.06 -0.55 8.40 7.81 1imlA42 ASP 22 HA 0.11 -0.03 0.45 -0.75 4.63 4.42 1imlA42 ASP 22 HB2 -0.10 -0.04 -0.09 -0.04 2.71 2.44 1imlA42 ASP 22 HB3 0.01 -0.01 0.02 -0.04 2.70 2.69 1imlA42 TRP 23 H 0.27 0.53 0.29 -0.55 7.97 8.50 1imlA42 TRP 23 HA -0.22 0.06 0.85 -0.75 4.62 4.55 1imlA42 TRP 23 HB2 -0.05 0.12 -0.13 -0.04 3.23 3.12 1imlA42 TRP 23 HB3 -0.07 -0.17 0.05 -0.04 3.23 3.00 1imlA42 TRP 23 HD1 0.00 0.02 -0.03 -0.04 7.22 7.16 1imlA42 TRP 23 HE1 0.04 0.13 0.00 -0.04 10.20 10.34 1imlA42 TRP 23 HE3 -0.02 -0.15 -0.03 -0.04 7.59 7.34 1imlA42 TRP 23 HZ2 0.03 -0.04 -0.20 -0.04 7.44 7.19 1imlA42 TRP 23 HZ3 0.00 0.08 -0.30 -0.04 7.13 6.88 1imlA42 TRP 23 HH2 0.03 -0.08 -0.29 -0.04 7.19 6.80 1imlA42 HIS 24 H 0.11 0.04 0.15 -0.55 8.41 8.17 1imlA42 HIS 24 HA 0.10 0.37 0.68 -0.75 4.63 5.03 1imlA42 HIS 24 HB2 0.09 -0.07 0.08 -0.04 3.26 3.33 1imlA42 HIS 24 HB3 0.06 0.05 0.12 -0.04 3.20 3.39 1imlA42 HIS 24 HD2 0.08 0.08 -0.13 -0.04 6.97 6.96 1imlA42 HIS 24 HE1 0.03 -0.12 -0.20 -0.04 7.75 7.42 1imlA42 ARG 25 H 0.15 0.40 0.26 -0.55 8.46 8.72 1imlA42 ARG 25 HA 0.01 0.11 0.43 -0.75 4.34 4.14 1imlA42 ARG 25 HB2 0.06 0.09 -0.04 -0.04 1.90 1.97 1imlA42 ARG 25 HB3 0.05 -0.04 0.16 -0.04 1.80 1.93 1imlA42 ARG 25 HG2 0.01 -0.02 -0.19 -0.04 1.67 1.43 1imlA42 ARG 25 HG3 0.00 0.03 -0.01 -0.04 1.67 1.65 1imlA42 ARG 25 HD2 0.04 0.04 0.02 -0.04 3.22 3.27 1imlA42 ARG 25 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.13 1imlA42 PRO 26 HA 0.00 0.11 0.32 -0.51 4.44 4.36 1imlA42 PRO 26 HB2 0.01 0.05 -0.14 -0.04 2.28 2.17 1imlA42 PRO 26 HB3 0.01 0.04 0.05 -0.04 2.02 2.08 1imlA42 PRO 26 HG2 0.03 -0.00 -0.01 -0.04 2.03 2.00 1imlA42 PRO 26 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 1imlA42 PRO 26 HD2 0.12 -0.10 0.17 -0.04 3.68 3.83 1imlA42 PRO 26 HD3 0.05 0.15 0.16 -0.04 3.65 3.97 1imlA42 CYS 27 H 0.09 -0.03 -0.92 -0.55 8.50 7.09 1imlA42 CYS 27 HA 0.03 0.14 0.52 -0.75 4.58 4.53 1imlA42 CYS 27 HB2 0.21 -0.03 0.09 -0.04 2.97 3.20 1imlA42 CYS 27 HB3 0.17 0.01 -0.11 -0.04 2.97 3.00 1imlA42 LEU 28 H -0.08 0.45 -0.00 -0.55 8.37 8.20 1imlA42 LEU 28 HA -0.47 -0.01 0.34 -0.75 4.35 3.45 1imlA42 LEU 28 HB2 -0.37 0.06 0.09 -0.04 1.64 1.37 1imlA42 LEU 28 HB3 -0.35 0.05 0.17 -0.04 1.64 1.46 1imlA42 LEU 28 HG -1.15 -0.03 -0.15 -0.04 1.64 0.27 1imlA42 LEU 28 HD13 -1.37 -0.01 -0.18 -0.04 0.93 -0.67 1imlA42 LEU 28 HD23 -0.78 -0.02 -0.16 -0.04 0.89 -0.11 1imlA42 LYS 29 H -0.25 0.38 0.38 -0.55 8.42 8.37 1imlA42 LYS 29 HA -0.16 0.04 0.80 -0.75 4.32 4.25 1imlA42 LYS 29 HB2 -0.10 0.11 -0.20 -0.04 1.87 1.64 1imlA42 LYS 29 HB3 -0.08 -0.01 -0.37 -0.04 1.79 1.28 1imlA42 LYS 29 HG2 -0.07 -0.13 -0.28 -0.04 1.46 0.94 1imlA42 LYS 29 HG3 -0.11 0.15 -0.84 -0.04 1.46 0.61 1imlA42 LYS 29 HD2 -0.04 -0.03 -0.26 -0.04 1.69 1.32 1imlA42 LYS 29 HD3 -0.06 0.15 -0.34 -0.04 1.68 1.39 1imlA42 LYS 29 HE2 -0.03 -0.07 -0.18 -0.04 2.99 2.66 1imlA42 LYS 29 HE3 -0.02 -0.04 -0.06 -0.04 2.99 2.83 1imlA42 CYS 30 H -0.06 0.64 0.17 -0.55 8.50 8.70 1imlA42 CYS 30 HA -0.02 0.13 0.75 -0.75 4.58 4.68 1imlA42 CYS 30 HB2 0.05 0.13 0.14 -0.04 2.97 3.26 1imlA42 CYS 30 HB3 0.05 -0.23 0.18 -0.04 2.97 2.93 1imlA42 GLU 31 H -0.06 0.21 0.25 -0.55 8.60 8.46 1imlA42 GLU 31 HA 0.05 0.19 0.69 -0.75 4.29 4.47 1imlA42 GLU 31 HB2 -0.23 0.08 0.14 -0.04 2.09 2.03 1imlA42 GLU 31 HB3 0.15 0.02 0.20 -0.04 1.99 2.32 1imlA42 GLU 31 HG2 -0.01 0.02 0.00 -0.04 2.34 2.31 1imlA42 GLU 31 HG3 0.00 -0.01 -0.01 -0.04 2.34 2.28 1imlA42 LYS 32 H 0.23 -0.21 -0.18 -0.55 8.42 7.70 1imlA42 LYS 32 HA 0.09 0.34 0.89 -0.75 4.32 4.88 1imlA42 LYS 32 HB2 0.15 -0.16 0.09 -0.04 1.87 1.90 1imlA42 LYS 32 HB3 0.03 0.01 0.02 -0.04 1.79 1.80 1imlA42 LYS 32 HG2 -0.17 0.06 -0.06 -0.04 1.46 1.25 1imlA42 LYS 32 HG3 -0.17 0.02 0.02 -0.04 1.46 1.29 1imlA42 LYS 32 HD2 -0.01 0.10 0.13 -0.04 1.69 1.86 1imlA42 LYS 32 HD3 -0.13 0.05 0.01 -0.04 1.68 1.57 1imlA42 LYS 32 HE2 -0.01 -0.05 -0.06 -0.04 2.99 2.83 1imlA42 LYS 32 HE3 -0.03 0.04 0.02 -0.04 2.99 2.98 1imlA42 CYS 33 H 0.09 -0.11 0.08 -0.55 8.50 8.01 1imlA42 CYS 33 HA 0.03 0.31 0.72 -0.75 4.58 4.88 1imlA42 CYS 33 HB2 0.02 0.10 0.05 -0.04 2.97 3.09 1imlA42 CYS 33 HB3 0.03 -0.00 -0.06 -0.04 2.97 2.90 1imlA42 GLY 34 H 0.05 -0.17 -0.15 -0.55 8.43 7.61 1imlA42 GLY 34 HA2 0.01 0.27 0.20 -0.51 4.01 3.98 1imlA42 GLY 34 HA3 0.01 0.13 0.27 -0.51 4.01 3.92 1imlA42 LYS 35 H 0.01 -0.08 0.10 -0.55 8.42 7.89 1imlA42 LYS 35 HA -0.01 0.21 0.79 -0.75 4.32 4.55 1imlA42 LYS 35 HB2 0.00 0.02 -0.24 -0.04 1.87 1.61 1imlA42 LYS 35 HB3 0.00 -0.15 -0.02 -0.04 1.79 1.58 1imlA42 LYS 35 HG2 -0.00 -0.08 -0.08 -0.04 1.46 1.26 1imlA42 LYS 35 HG3 -0.02 0.39 -0.19 -0.04 1.46 1.60 1imlA42 LYS 35 HD2 -0.01 0.05 0.03 -0.04 1.69 1.73 1imlA42 LYS 35 HD3 -0.00 -0.03 -0.05 -0.04 1.68 1.56 1imlA42 LYS 35 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.91 1imlA42 LYS 35 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.95 1imlA42 THR 36 H -0.03 0.15 0.16 -0.55 8.28 8.01 1imlA42 THR 36 HA -0.09 0.13 0.52 -0.75 4.39 4.19 1imlA42 THR 36 HB -0.04 -0.07 0.11 -0.04 4.32 4.28 1imlA42 THR 36 HG23 -0.06 0.07 0.00 -0.04 1.22 1.19 1imlA42 LEU 37 H -0.18 0.63 0.36 -0.55 8.37 8.64 1imlA42 LEU 37 HA -0.08 0.07 0.66 -0.75 4.35 4.25 1imlA42 LEU 37 HB2 -0.55 0.16 -0.04 -0.04 1.64 1.17 1imlA42 LEU 37 HB3 -0.19 -0.22 0.07 -0.04 1.64 1.26 1imlA42 LEU 37 HG -0.17 0.08 0.03 -0.04 1.64 1.54 1imlA42 LEU 37 HD13 -0.31 -0.02 -0.43 -0.04 0.93 0.13 1imlA42 LEU 37 HD23 -0.00 -0.02 -0.18 -0.04 0.89 0.64 1imlA42 THR 38 H -0.03 -0.04 0.12 -0.55 8.28 7.78 1imlA42 THR 38 HA -0.04 0.28 0.59 -0.75 4.39 4.47 1imlA42 THR 38 HB 0.02 -0.15 0.15 -0.04 4.32 4.29 1imlA42 THR 38 HG23 -0.00 0.05 0.10 -0.04 1.22 1.33 1imlA42 SER 39 H 0.00 0.17 0.15 -0.55 8.46 8.24 1imlA42 SER 39 HA 0.01 0.13 0.34 -0.75 4.49 4.21 1imlA42 SER 39 HB2 0.02 0.04 0.13 -0.04 3.95 4.10 1imlA42 SER 39 HB3 0.01 0.03 0.15 -0.04 3.93 4.09 1imlA42 GLY 40 H 0.05 -0.18 -0.55 -0.55 8.43 7.21 1imlA42 GLY 40 HA2 0.16 0.05 0.16 -0.51 4.01 3.88 1imlA42 GLY 40 HA3 0.04 0.16 0.65 -0.51 4.01 4.36 1imlA42 GLY 41 H 0.12 -0.02 0.08 -0.55 8.43 8.07 1imlA42 GLY 41 HA2 -0.01 0.28 0.81 -0.51 4.01 4.58 1imlA42 GLY 41 HA3 0.02 -0.02 0.39 -0.51 4.01 3.89 1imlA42 HIS 42 H 0.20 -0.12 0.01 -0.55 8.41 7.95 1imlA42 HIS 42 HA -0.04 0.02 0.46 -0.75 4.63 4.32 1imlA42 HIS 42 HB2 -0.09 0.27 0.09 -0.04 3.26 3.49 1imlA42 HIS 42 HB3 -0.09 -0.15 -0.01 -0.04 3.20 2.91 1imlA42 HIS 42 HD2 -0.11 -0.28 -0.04 -0.04 6.97 6.50 1imlA42 HIS 42 HE1 -0.75 0.00 -0.21 -0.04 7.75 6.75 1imlA42 ALA 43 H 0.04 0.85 0.25 -0.55 8.40 9.00 1imlA42 ALA 43 HA -0.29 0.13 0.67 -0.75 4.34 4.09 1imlA42 ALA 43 HB3 -0.28 -0.00 -0.03 -0.04 1.41 1.05 1imlA42 GLU 44 H -0.03 0.30 0.17 -0.55 8.60 8.49 1imlA42 GLU 44 HA 0.24 0.03 0.78 -0.75 4.29 4.59 1imlA42 GLU 44 HB2 0.30 0.04 -0.46 -0.04 2.09 1.92 1imlA42 GLU 44 HB3 0.11 0.06 -0.33 -0.04 1.99 1.79 1imlA42 GLU 44 HG2 0.37 0.04 -0.23 -0.04 2.34 2.48 1imlA42 GLU 44 HG3 0.14 -0.05 -0.00 -0.04 2.34 2.38 1imlA42 HIS 45 H 0.43 0.83 0.04 -0.55 8.41 9.16 1imlA42 HIS 45 HA 0.24 0.14 0.96 -0.75 4.63 5.21 1imlA42 HIS 45 HB2 0.42 -0.05 -0.09 -0.04 3.26 3.51 1imlA42 HIS 45 HB3 0.38 0.06 0.13 -0.04 3.20 3.73 1imlA42 HIS 45 HD2 -0.09 -0.00 0.06 -0.04 6.97 6.89 1imlA42 HIS 45 HE1 -1.06 0.01 -0.00 -0.04 7.75 6.66 1imlA42 GLU 46 H -0.02 0.15 -0.07 -0.55 8.60 8.12 1imlA42 GLU 46 HA -0.03 -0.01 0.35 -0.75 4.29 3.85 1imlA42 GLU 46 HB2 -0.34 0.11 -0.48 -0.04 2.09 1.35 1imlA42 GLU 46 HB3 -0.10 0.06 0.05 -0.04 1.99 1.96 1imlA42 GLU 46 HG2 -0.25 -0.05 -0.02 -0.04 2.34 1.98 1imlA42 GLU 46 HG3 -0.18 0.02 -0.03 -0.04 2.34 2.12 1imlA42 GLY 47 H 0.08 0.07 0.06 -0.55 8.43 8.10 1imlA42 GLY 47 HA2 0.06 0.09 0.41 -0.51 4.01 4.05 1imlA42 GLY 47 HA3 0.07 0.19 0.59 -0.51 4.01 4.34 1imlA42 LYS 48 H 0.18 0.11 -0.57 -0.55 8.42 7.58 1imlA42 LYS 48 HA 0.17 0.15 0.61 -0.75 4.32 4.49 1imlA42 LYS 48 HB2 -0.21 0.09 -0.04 -0.04 1.87 1.67 1imlA42 LYS 48 HB3 0.03 0.08 0.02 -0.04 1.79 1.88 1imlA42 LYS 48 HG2 0.20 0.08 -0.09 -0.04 1.46 1.60 1imlA42 LYS 48 HG3 0.15 -0.07 -0.07 -0.04 1.46 1.42 1imlA42 LYS 48 HD2 0.19 -0.06 -0.01 -0.04 1.69 1.77 1imlA42 LYS 48 HD3 0.09 0.02 -0.06 -0.04 1.68 1.69 1imlA42 LYS 48 HE2 0.13 0.20 0.08 -0.04 2.99 3.36 1imlA42 LYS 48 HE3 0.21 -0.03 0.06 -0.04 2.99 3.19 1imlA42 PRO 49 HA 0.02 0.01 0.80 -0.51 4.44 4.76 1imlA42 PRO 49 HB2 -0.27 -0.03 -0.16 -0.04 2.28 1.78 1imlA42 PRO 49 HB3 -0.45 0.02 -0.00 -0.04 2.02 1.54 1imlA42 PRO 49 HG2 -0.39 -0.07 0.13 -0.04 2.03 1.66 1imlA42 PRO 49 HG3 -1.10 -0.00 -0.02 -0.04 2.03 0.86 1imlA42 PRO 49 HD2 -0.13 0.18 0.20 -0.04 3.68 3.89 1imlA42 PRO 49 HD3 0.11 0.10 0.05 -0.04 3.65 3.87 1imlA42 TYR 50 H 0.17 0.85 0.13 -0.55 8.29 8.88 1imlA42 TYR 50 HA 0.04 0.03 0.58 -0.75 4.56 4.46 1imlA42 TYR 50 HB2 0.20 0.08 -0.25 -0.04 3.06 3.06 1imlA42 TYR 50 HB3 0.10 -0.26 0.01 -0.04 2.98 2.79 1imlA42 TYR 50 HD2 0.17 -0.22 -0.08 -0.04 7.15 6.98 1imlA42 TYR 50 HE2 0.16 0.08 -0.18 -0.04 6.85 6.87 1imlA42 CYS 51 H 0.24 -0.02 0.07 -0.55 8.50 8.24 1imlA42 CYS 51 HA 0.09 0.11 0.25 -0.75 4.58 4.28 1imlA42 CYS 51 HB2 0.10 -0.11 -0.06 -0.04 2.97 2.86 1imlA42 CYS 51 HB3 0.08 -0.15 0.08 -0.04 2.97 2.94 1imlA42 ASN 52 H 0.05 0.06 0.23 -0.55 8.53 8.33 1imlA42 ASN 52 HA -0.15 0.22 0.81 -0.75 4.76 4.89 1imlA42 ASN 52 HB2 -0.01 0.16 0.15 -0.04 2.88 3.15 1imlA42 ASN 52 HB3 0.06 0.00 0.11 -0.04 2.79 2.92 1imlA42 ASN 52 HD21 -0.09 0.01 0.00 -0.04 7.03 6.92 1imlA42 ASN 52 HD22 0.03 -0.03 0.02 -0.04 7.74 7.71 1imlA42 HIS 53 H 0.11 0.12 0.23 -0.55 8.41 8.32 1imlA42 HIS 53 HA 0.07 -0.17 0.53 -0.75 4.63 4.29 1imlA42 HIS 53 HB2 0.02 0.02 -0.23 -0.04 3.26 3.03 1imlA42 HIS 53 HB3 0.02 0.08 -0.09 -0.04 3.20 3.17 1imlA42 HIS 53 HD2 0.03 0.01 0.09 -0.04 6.97 7.05 1imlA42 HIS 53 HE1 0.07 0.01 -0.01 -0.04 7.75 7.78 1imlA42 PRO 54 HA 0.34 0.14 0.34 -0.51 4.44 4.75 1imlA42 PRO 54 HB2 0.04 0.09 -0.11 -0.04 2.28 2.26 1imlA42 PRO 54 HB3 0.07 0.10 0.06 -0.04 2.02 2.21 1imlA42 PRO 54 HG2 0.02 0.07 -0.01 -0.04 2.03 2.07 1imlA42 PRO 54 HG3 0.03 0.09 0.05 -0.04 2.03 2.15 1imlA42 PRO 54 HD2 0.04 0.04 0.12 -0.04 3.68 3.84 1imlA42 PRO 54 HD3 0.05 0.19 0.38 -0.04 3.65 4.23 1imlA42 CYS 55 H 0.05 0.15 -0.19 -0.55 8.50 7.96 1imlA42 CYS 55 HA -0.08 0.18 0.21 -0.75 4.58 4.14 1imlA42 CYS 55 HB2 0.06 -0.08 -0.07 -0.04 2.97 2.83 1imlA42 CYS 55 HB3 -0.05 0.08 -0.01 -0.04 2.97 2.95 1imlA42 TYR 56 H 0.02 0.00 -0.54 -0.55 8.29 7.23 1imlA42 TYR 56 HA -0.14 0.12 0.40 -0.75 4.56 4.20 1imlA42 TYR 56 HB2 -0.05 0.11 -0.21 -0.04 3.06 2.88 1imlA42 TYR 56 HB3 -0.30 0.28 -0.06 -0.04 2.98 2.86 1imlA42 TYR 56 HD2 -0.03 0.00 -0.14 -0.04 7.15 6.94 1imlA42 TYR 56 HE2 0.14 0.03 -0.03 -0.04 6.85 6.95 1imlA42 SER 57 H -0.16 0.05 -0.21 -0.55 8.46 7.60 1imlA42 SER 57 HA -0.17 0.21 0.46 -0.75 4.49 4.24 1imlA42 SER 57 HB2 0.25 -0.07 0.14 -0.04 3.95 4.22 1imlA42 SER 57 HB3 0.10 0.06 0.20 -0.04 3.93 4.25 1imlA42 ALA 58 H -0.25 0.05 -1.08 -0.55 8.40 6.58 1imlA42 ALA 58 HA -0.13 0.07 0.25 -0.75 4.34 3.78 1imlA42 ALA 58 HB3 -0.23 -0.07 0.01 -0.04 1.41 1.07 1imlA42 MET 59 H -0.78 0.07 0.00 -0.55 8.47 7.22 1imlA42 MET 59 HA -0.35 0.21 0.88 -0.75 4.52 4.50 1imlA42 MET 59 HB2 -0.69 -0.03 0.01 -0.04 2.15 1.41 1imlA42 MET 59 HB3 -2.21 -0.00 -0.04 -0.04 2.03 -0.27 1imlA42 MET 59 HG2 -0.17 -0.01 0.07 -0.04 2.63 2.48 1imlA42 MET 59 HG3 -0.22 0.02 0.13 -0.04 2.56 2.45 1imlA42 MET 59 HE3 -0.09 -0.00 0.01 -0.04 2.10 1.99 1imlA42 PHE 60 H -0.57 -0.03 -0.06 -0.55 8.34 7.12 1imlA42 PHE 60 HA -0.14 0.20 0.72 -0.75 4.62 4.65 1imlA42 PHE 60 HB2 -0.55 0.11 0.15 -0.04 3.15 2.82 1imlA42 PHE 60 HB3 -0.21 -0.04 0.16 -0.04 3.06 2.93 1imlA42 PHE 60 HD2 -0.59 0.14 -0.07 -0.04 7.28 6.72 1imlA42 PHE 60 HE2 -0.45 -0.00 -0.02 -0.04 7.38 6.86 1imlA42 PHE 60 HZ -0.24 0.03 -0.01 -0.04 7.32 7.05 1imlA42 GLY 61 H 0.03 0.11 0.11 -0.55 8.43 8.14 1imlA42 GLY 61 HA2 -0.02 0.02 0.23 -0.51 4.01 3.73 1imlA42 GLY 61 HA3 -0.05 0.06 0.33 -0.51 4.01 3.84 1imlA42 PRO 62 HA -0.01 0.08 0.47 -0.51 4.44 4.46 1imlA42 PRO 62 HB2 0.36 0.03 0.15 -0.04 2.28 2.78 1imlA42 PRO 62 HB3 0.23 0.06 0.05 -0.04 2.02 2.31 1imlA42 PRO 62 HG2 0.17 0.04 0.06 -0.04 2.03 2.25 1imlA42 PRO 62 HG3 0.14 0.08 0.03 -0.04 2.03 2.24 1imlA42 PRO 62 HD2 0.04 0.09 0.08 -0.04 3.68 3.84 1imlA42 PRO 62 HD3 0.08 -0.03 0.07 -0.04 3.65 3.73 1imlA42 LYS 63 H -0.14 0.62 0.37 -0.55 8.42 8.72 1imlA42 LYS 63 HA -0.31 0.14 0.49 -0.75 4.32 3.88 1imlA42 LYS 63 HB2 -0.11 -0.03 0.09 -0.04 1.87 1.78 1imlA42 LYS 63 HB3 -0.08 0.02 0.02 -0.04 1.79 1.71 1imlA42 LYS 63 HG2 -0.07 0.10 0.15 -0.04 1.46 1.60 1imlA42 LYS 63 HG3 -0.09 -0.05 -0.23 -0.04 1.46 1.06 1imlA42 LYS 63 HD2 -0.00 0.04 0.05 -0.04 1.69 1.74 1imlA42 LYS 63 HD3 -0.02 -0.02 0.01 -0.04 1.68 1.61 1imlA42 LYS 63 HE2 -0.04 -0.02 -0.03 -0.04 2.99 2.87 1imlA42 LYS 63 HE3 -0.01 -0.00 0.01 -0.04 2.99 2.94 1imlA42 GLY 64 H -0.26 0.07 -0.09 -0.55 8.43 7.60 1imlA42 GLY 64 HA2 -0.10 0.08 0.40 -0.51 4.01 3.88 1imlA42 GLY 64 HA3 -0.03 -0.00 0.35 -0.51 4.01 3.81 1imlA42 PHE 65 H -0.31 0.78 -0.01 -0.55 8.34 8.25 1imlA42 PHE 65 HA 0.01 -0.04 0.22 -0.75 4.62 4.06 1imlA42 PHE 65 HB2 0.01 -0.12 0.02 -0.04 3.15 3.01 1imlA42 PHE 65 HB3 0.01 0.16 0.27 -0.04 3.06 3.46 1imlA42 PHE 65 HD2 0.01 0.11 -0.38 -0.04 7.28 6.98 1imlA42 PHE 65 HE2 0.01 -0.04 -0.11 -0.04 7.38 7.19 1imlA42 PHE 65 HZ 0.02 -0.05 -0.02 -0.04 7.32 7.23 1imlA42 GLY 66 H 0.21 0.03 0.06 -0.55 8.43 8.19 1imlA42 GLY 66 HA2 0.11 0.20 0.72 -0.51 4.01 4.53 1imlA42 GLY 66 HA3 0.07 0.01 0.23 -0.51 4.01 3.82 1imlA42 ARG 67 H 0.08 0.08 0.07 -0.55 8.46 8.14 1imlA42 ARG 67 HA 0.04 0.21 0.91 -0.75 4.34 4.75 1imlA42 ARG 67 HB2 0.03 0.03 0.01 -0.04 1.90 1.94 1imlA42 ARG 67 HB3 0.03 -0.01 0.22 -0.04 1.80 2.00 1imlA42 ARG 67 HG2 0.02 -0.01 0.03 -0.04 1.67 1.67 1imlA42 ARG 67 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.55 1imlA42 ARG 67 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1imlA42 ARG 67 HD3 0.02 0.05 0.01 -0.04 3.22 3.25 1imlA42 GLY 68 H 0.03 0.33 -0.04 -0.55 8.43 8.21 1imlA42 GLY 68 HA2 -0.01 -0.04 0.26 -0.51 4.01 3.71 1imlA42 GLY 68 HA3 -0.03 0.07 0.40 -0.51 4.01 3.94 1imlA42 GLY 69 H -0.02 0.03 0.08 -0.55 8.43 7.98 1imlA42 GLY 69 HA2 -0.03 -0.01 0.28 -0.51 4.01 3.74 1imlA42 GLY 69 HA3 -0.02 0.28 0.88 -0.51 4.01 4.64 1imlA42 ALA 70 H -0.01 0.02 0.17 -0.55 8.40 8.03 1imlA42 ALA 70 HA -0.00 0.21 0.42 -0.75 4.34 4.22 1imlA42 ALA 70 HB3 -0.01 0.00 0.01 -0.04 1.41 1.38 1imlA42 GLU 71 H -0.01 -0.06 0.09 -0.55 8.60 8.07 1imlA42 GLU 71 HA -0.00 0.02 0.36 -0.75 4.29 3.92 1imlA42 GLU 71 HB2 -0.01 -0.07 0.13 -0.04 2.09 2.10 1imlA42 GLU 71 HB3 0.00 0.03 0.06 -0.04 1.99 2.04 1imlA42 GLU 71 HG2 0.00 0.01 -0.09 -0.04 2.34 2.22 1imlA42 GLU 71 HG3 0.01 0.02 -0.17 -0.04 2.34 2.16 1imlA42 SER 72 H 0.00 0.20 0.20 -0.55 8.46 8.32 1imlA42 SER 72 HA 0.05 0.09 0.70 -0.75 4.49 4.57 1imlA42 SER 72 HB2 -0.04 -0.01 -0.01 -0.04 3.95 3.85 1imlA42 SER 72 HB3 -0.03 0.03 0.07 -0.04 3.93 3.95 1imlA42 HIS 73 H 0.14 0.18 0.07 -0.55 8.41 8.25 1imlA42 HIS 73 HA -0.06 0.04 0.59 -0.75 4.63 4.44 1imlA42 HIS 73 HB2 -0.05 -0.10 -0.23 -0.04 3.26 2.85 1imlA42 HIS 73 HB3 -0.03 0.02 -0.05 -0.04 3.20 3.09 1imlA42 HIS 73 HD2 -0.00 -0.02 0.04 -0.04 6.97 6.94 1imlA42 HIS 73 HE1 0.04 0.02 -0.04 -0.04 7.75 7.72 1imlA42 THR 74 H -0.06 0.04 0.13 -0.55 8.28 7.84 1imlA42 THR 74 HA -0.06 0.17 0.55 -0.75 4.39 4.29 1imlA42 THR 74 HB -0.09 0.06 0.12 -0.04 4.32 4.38 1imlA42 THR 74 HG23 -0.45 -0.04 0.14 -0.04 1.22 0.83 1imlA42 PHE 75 H -0.26 -0.13 0.01 -0.55 8.34 7.41 1imlA42 PHE 75 HA 0.23 0.18 0.32 -0.75 4.62 4.59 1imlA42 PHE 75 HB2 0.06 0.04 0.06 -0.04 3.15 3.27 1imlA42 PHE 75 HB3 0.04 0.18 -0.01 -0.04 3.06 3.23 1imlA42 PHE 75 HD2 0.02 0.07 -0.28 -0.04 7.28 7.05 1imlA42 PHE 75 HE2 0.01 0.02 -0.03 -0.04 7.38 7.34 1imlA42 PHE 75 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1imlA42 LYS 76 H -0.96 -0.01 0.08 -0.55 8.42 6.98 1imlA42 LYS 76 HA -0.21 0.05 0.21 -0.75 4.32 3.62 1imlA42 LYS 76 HB2 -0.02 0.03 -0.51 -0.04 1.87 1.33 1imlA42 LYS 76 HB3 -0.02 0.09 0.11 -0.04 1.79 1.92 1imlA42 LYS 76 HG2 -0.10 0.02 0.04 -0.04 1.46 1.38 1imlA42 LYS 76 HG3 -0.06 -0.09 -0.04 -0.04 1.46 1.22 1imlA42 LYS 76 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.57 1imlA42 LYS 76 HD3 -0.05 0.05 -0.02 -0.04 1.68 1.62 1imlA42 LYS 76 HE2 -0.03 0.02 -0.00 -0.04 2.99 2.93 1imlA42 LYS 76 HE3 -0.03 0.02 0.02 -0.04 2.99 2.96