============================================================================= 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 20.215 7.758 -4.610 -99.200 -91.000 PHE 12 1.000 19.611 9.634 0.333 -99.200 -91.000 TRP 23 1.040 6.075 3.354 0.903 -99.200 -91.000 TRP6 23 1.020 4.926 1.300 0.977 -99.200 -91.000 HIS 24 0.900 12.272 0.799 -4.407 -99.200 -91.000 HIS 42 0.900 0.207 6.078 -0.802 -99.200 -91.000 HIS 45 0.900 -3.801 -6.112 3.349 -99.200 -91.000 TYR 50 0.840 -3.606 -3.013 -3.011 -99.200 -91.000 HIS 53 0.900 -12.037 5.400 1.069 -99.200 -91.000 TYR 56 0.840 -7.001 0.087 3.340 -99.200 -91.000 PHE 60 1.000 -6.262 -4.884 0.621 -99.200 -91.000 PHE 65 1.000 -13.842 -5.376 -8.552 -99.200 -91.000 HIS 73 0.900 -22.107 -2.192 -19.960 -99.200 -91.000 PHE 75 1.000 -25.299 3.105 -17.251 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1imlA28 PRO 1 HA -0.11 0.01 0.22 -0.51 4.44 4.05 1imlA28 PRO 1 HB2 -0.08 -0.00 -0.10 -0.04 2.28 2.06 1imlA28 PRO 1 HB3 -0.07 0.00 0.06 -0.04 2.02 1.97 1imlA28 PRO 1 HG2 -0.07 0.02 0.01 -0.04 2.03 1.95 1imlA28 PRO 1 HG3 -0.04 0.01 0.03 -0.04 2.03 1.99 1imlA28 PRO 1 HD2 -0.09 0.03 0.11 -0.04 3.68 3.68 1imlA28 PRO 1 HD3 -0.05 0.03 0.07 -0.04 3.65 3.65 1imlA28 LYS 2 H -0.16 0.26 0.16 -0.55 8.42 8.12 1imlA28 LYS 2 HA -0.10 0.18 1.09 -0.75 4.32 4.73 1imlA28 LYS 2 HB2 -0.08 -0.02 -0.09 -0.04 1.87 1.63 1imlA28 LYS 2 HB3 -0.12 -0.02 0.07 -0.04 1.79 1.68 1imlA28 LYS 2 HG2 -0.06 0.27 0.09 -0.04 1.46 1.72 1imlA28 LYS 2 HG3 -0.06 -0.04 -0.07 -0.04 1.46 1.25 1imlA28 LYS 2 HD2 -0.14 -0.06 -0.50 -0.04 1.69 0.94 1imlA28 LYS 2 HD3 -0.08 0.06 -0.21 -0.04 1.68 1.42 1imlA28 LYS 2 HE2 -0.05 0.03 -0.10 -0.04 2.99 2.82 1imlA28 LYS 2 HE3 -0.06 -0.03 -0.08 -0.04 2.99 2.78 1imlA28 CYS 3 H -0.13 0.39 0.22 -0.55 8.50 8.43 1imlA28 CYS 3 HA -0.36 0.33 0.38 -0.75 4.58 4.18 1imlA28 CYS 3 HB2 -0.53 0.07 0.03 -0.04 2.97 2.51 1imlA28 CYS 3 HB3 0.04 -0.27 0.25 -0.04 2.97 2.95 1imlA28 PRO 4 HA -0.18 0.10 0.37 -0.51 4.44 4.21 1imlA28 PRO 4 HB2 -0.30 0.05 -0.18 -0.04 2.28 1.81 1imlA28 PRO 4 HB3 -0.36 0.00 0.06 -0.04 2.02 1.68 1imlA28 PRO 4 HG2 -3.72 -0.01 -0.05 -0.04 2.03 -1.79 1imlA28 PRO 4 HG3 -1.06 0.06 0.07 -0.04 2.03 1.06 1imlA28 PRO 4 HD2 -0.83 -0.10 0.19 -0.04 3.68 2.90 1imlA28 PRO 4 HD3 -0.89 0.55 0.43 -0.04 3.65 3.70 1imlA28 LYS 5 H 0.08 -0.11 -0.29 -0.55 8.42 7.56 1imlA28 LYS 5 HA 0.20 0.40 0.82 -0.75 4.32 4.99 1imlA28 LYS 5 HB2 0.39 -0.09 0.10 -0.04 1.87 2.23 1imlA28 LYS 5 HB3 0.19 -0.12 0.04 -0.04 1.79 1.86 1imlA28 LYS 5 HG2 0.16 0.01 0.11 -0.04 1.46 1.70 1imlA28 LYS 5 HG3 0.10 0.03 -0.02 -0.04 1.46 1.53 1imlA28 LYS 5 HD2 0.10 0.01 -0.27 -0.04 1.69 1.48 1imlA28 LYS 5 HD3 0.09 0.06 0.08 -0.04 1.68 1.87 1imlA28 LYS 5 HE2 -0.00 0.07 0.03 -0.04 2.99 3.05 1imlA28 LYS 5 HE3 0.04 -0.06 -0.04 -0.04 2.99 2.89 1imlA28 CYS 6 H 0.14 -0.09 0.01 -0.55 8.50 8.01 1imlA28 CYS 6 HA 0.07 0.26 0.64 -0.75 4.58 4.80 1imlA28 CYS 6 HB2 0.06 0.06 -0.02 -0.04 2.97 3.03 1imlA28 CYS 6 HB3 0.10 0.01 -0.04 -0.04 2.97 3.00 1imlA28 ASP 7 H 0.05 0.09 0.03 -0.55 8.40 8.02 1imlA28 ASP 7 HA 0.00 0.12 0.35 -0.75 4.63 4.35 1imlA28 ASP 7 HB2 0.02 0.05 -0.41 -0.04 2.71 2.32 1imlA28 ASP 7 HB3 0.01 -0.01 0.34 -0.04 2.70 3.00 1imlA28 LYS 8 H 0.12 -0.01 0.17 -0.55 8.42 8.15 1imlA28 LYS 8 HA 0.05 0.27 0.79 -0.75 4.32 4.67 1imlA28 LYS 8 HB2 0.09 -0.03 -0.10 -0.04 1.87 1.80 1imlA28 LYS 8 HB3 0.22 0.06 -0.02 -0.04 1.79 2.00 1imlA28 LYS 8 HG2 -0.06 0.01 0.04 -0.04 1.46 1.41 1imlA28 LYS 8 HG3 0.02 -0.12 0.18 -0.04 1.46 1.49 1imlA28 LYS 8 HD2 0.02 0.12 0.20 -0.04 1.69 1.98 1imlA28 LYS 8 HD3 0.00 0.04 -0.04 -0.04 1.68 1.64 1imlA28 LYS 8 HE2 -0.01 0.03 0.03 -0.04 2.99 3.00 1imlA28 LYS 8 HE3 -0.02 -0.03 0.03 -0.04 2.99 2.92 1imlA28 GLU 9 H 0.07 0.20 0.18 -0.55 8.60 8.50 1imlA28 GLU 9 HA -0.00 0.26 1.08 -0.75 4.29 4.88 1imlA28 GLU 9 HB2 0.02 -0.01 -0.16 -0.04 2.09 1.90 1imlA28 GLU 9 HB3 -0.02 0.10 0.05 -0.04 1.99 2.09 1imlA28 GLU 9 HG2 0.02 -0.04 0.06 -0.04 2.34 2.33 1imlA28 GLU 9 HG3 -0.00 0.02 -0.02 -0.04 2.34 2.30 1imlA28 VAL 10 H -0.05 0.70 0.17 -0.55 8.24 8.51 1imlA28 VAL 10 HA 0.25 0.08 0.10 -0.75 4.13 3.81 1imlA28 VAL 10 HB -0.14 0.02 -0.23 -0.04 2.12 1.73 1imlA28 VAL 10 HG13 -0.05 0.02 -0.26 -0.04 0.97 0.64 1imlA28 VAL 10 HG23 -0.65 -0.05 -0.43 -0.04 0.95 -0.23 1imlA28 TYR 11 H 0.19 0.17 0.07 -0.55 8.29 8.18 1imlA28 TYR 11 HA -0.33 0.17 0.81 -0.75 4.56 4.45 1imlA28 TYR 11 HB2 -0.05 0.08 0.07 -0.04 3.06 3.13 1imlA28 TYR 11 HB3 -0.00 -0.02 -0.00 -0.04 2.98 2.91 1imlA28 TYR 11 HD2 -0.01 -0.01 -0.08 -0.04 7.15 7.01 1imlA28 TYR 11 HE2 0.10 0.02 0.02 -0.04 6.85 6.94 1imlA28 PHE 12 H -1.17 0.17 0.05 -0.55 8.34 6.85 1imlA28 PHE 12 HA -0.09 0.12 -0.07 -0.75 4.62 3.83 1imlA28 PHE 12 HB2 -0.16 -0.11 0.22 -0.04 3.15 3.05 1imlA28 PHE 12 HB3 -0.09 0.07 0.09 -0.04 3.06 3.09 1imlA28 PHE 12 HD2 -0.39 -0.01 0.05 -0.04 7.28 6.89 1imlA28 PHE 12 HE2 -0.19 0.02 0.03 -0.04 7.38 7.19 1imlA28 PHE 12 HZ -0.12 0.02 0.02 -0.04 7.32 7.20 1imlA28 ALA 13 H 0.29 0.12 0.09 -0.55 8.40 8.35 1imlA28 ALA 13 HA 0.13 0.12 0.03 -0.75 4.34 3.88 1imlA28 ALA 13 HB3 0.16 0.01 0.06 -0.04 1.41 1.60 1imlA28 GLU 14 H 0.22 0.23 -0.69 -0.55 8.60 7.81 1imlA28 GLU 14 HA 0.11 0.20 0.67 -0.75 4.29 4.51 1imlA28 GLU 14 HB2 0.12 -0.11 0.28 -0.04 2.09 2.34 1imlA28 GLU 14 HB3 0.10 0.04 0.16 -0.04 1.99 2.24 1imlA28 GLU 14 HG2 0.17 -0.03 -0.06 -0.04 2.34 2.38 1imlA28 GLU 14 HG3 0.26 0.11 -0.10 -0.04 2.34 2.57 1imlA28 ARG 15 H 0.11 0.29 -0.04 -0.55 8.46 8.27 1imlA28 ARG 15 HA 0.09 0.26 0.96 -0.75 4.34 4.89 1imlA28 ARG 15 HB2 0.08 0.01 -0.13 -0.04 1.90 1.82 1imlA28 ARG 15 HB3 0.06 -0.15 -0.05 -0.04 1.80 1.63 1imlA28 ARG 15 HG2 0.00 -0.03 -0.50 -0.04 1.67 1.11 1imlA28 ARG 15 HG3 0.03 -0.06 -0.32 -0.04 1.67 1.28 1imlA28 ARG 15 HD2 0.01 -0.03 -0.14 -0.04 3.22 3.02 1imlA28 ARG 15 HD3 -0.03 -0.06 -0.13 -0.04 3.22 2.96 1imlA28 VAL 16 H 0.15 0.16 0.28 -0.55 8.24 8.28 1imlA28 VAL 16 HA 0.10 0.10 0.44 -0.75 4.13 4.02 1imlA28 VAL 16 HB 0.03 0.05 0.09 -0.04 2.12 2.25 1imlA28 VAL 16 HG13 0.03 0.01 -0.27 -0.04 0.97 0.71 1imlA28 VAL 16 HG23 -0.01 0.01 -0.28 -0.04 0.95 0.62 1imlA28 THR 17 H 0.13 0.19 0.13 -0.55 8.28 8.18 1imlA28 THR 17 HA 0.28 0.26 0.91 -0.75 4.39 5.08 1imlA28 THR 17 HB 0.10 0.01 0.06 -0.04 4.32 4.44 1imlA28 THR 17 HG23 0.08 0.00 -0.14 -0.04 1.22 1.13 1imlA28 SER 18 H 0.34 0.60 0.07 -0.55 8.46 8.92 1imlA28 SER 18 HA 0.16 0.00 0.42 -0.75 4.49 4.32 1imlA28 SER 18 HB2 0.22 0.23 -0.34 -0.04 3.95 4.02 1imlA28 SER 18 HB3 0.41 0.00 -0.11 -0.04 3.93 4.20 1imlA28 LEU 19 H 0.10 0.20 0.13 -0.55 8.37 8.25 1imlA28 LEU 19 HA 0.07 0.05 0.30 -0.75 4.35 4.02 1imlA28 LEU 19 HB2 0.29 0.16 -0.44 -0.04 1.64 1.62 1imlA28 LEU 19 HB3 0.10 0.04 0.14 -0.04 1.64 1.88 1imlA28 LEU 19 HG 0.14 0.05 -0.06 -0.04 1.64 1.73 1imlA28 LEU 19 HD13 0.01 0.01 0.05 -0.04 0.93 0.97 1imlA28 LEU 19 HD23 0.15 -0.01 -0.18 -0.04 0.89 0.80 1imlA28 GLY 20 H 0.11 -0.02 -0.66 -0.55 8.43 7.31 1imlA28 GLY 20 HA2 0.04 -0.03 0.27 -0.51 4.01 3.78 1imlA28 GLY 20 HA3 0.02 0.16 0.48 -0.51 4.01 4.16 1imlA28 LYS 21 H 0.03 0.38 -0.31 -0.55 8.42 7.97 1imlA28 LYS 21 HA -0.11 0.13 0.82 -0.75 4.32 4.41 1imlA28 LYS 21 HB2 -0.27 0.01 0.10 -0.04 1.87 1.68 1imlA28 LYS 21 HB3 -0.38 0.10 0.20 -0.04 1.79 1.68 1imlA28 LYS 21 HG2 -0.15 -0.02 0.11 -0.04 1.46 1.35 1imlA28 LYS 21 HG3 -0.10 0.01 -0.07 -0.04 1.46 1.27 1imlA28 LYS 21 HD2 -0.19 0.01 0.03 -0.04 1.69 1.50 1imlA28 LYS 21 HD3 -0.11 -0.03 0.01 -0.04 1.68 1.52 1imlA28 LYS 21 HE2 -0.07 0.07 -0.02 -0.04 2.99 2.93 1imlA28 LYS 21 HE3 -0.09 -0.03 0.00 -0.04 2.99 2.83 1imlA28 ASP 22 H -0.21 0.11 0.14 -0.55 8.40 7.89 1imlA28 ASP 22 HA 0.08 0.27 0.89 -0.75 4.63 5.12 1imlA28 ASP 22 HB2 -0.12 -0.07 -0.15 -0.04 2.71 2.33 1imlA28 ASP 22 HB3 0.01 -0.02 0.05 -0.04 2.70 2.70 1imlA28 TRP 23 H 0.25 0.55 0.38 -0.55 7.97 8.60 1imlA28 TRP 23 HA -0.21 0.03 0.80 -0.75 4.62 4.49 1imlA28 TRP 23 HB2 -0.06 0.01 -0.29 -0.04 3.23 2.85 1imlA28 TRP 23 HB3 -0.08 -0.05 -0.13 -0.04 3.23 2.93 1imlA28 TRP 23 HD1 -0.00 0.14 -0.37 -0.04 7.22 6.94 1imlA28 TRP 23 HE1 0.05 0.11 -0.04 -0.04 10.20 10.28 1imlA28 TRP 23 HE3 -0.04 -0.12 -0.06 -0.04 7.59 7.33 1imlA28 TRP 23 HZ2 0.05 -0.03 -0.22 -0.04 7.44 7.20 1imlA28 TRP 23 HZ3 0.00 0.11 -0.21 -0.04 7.13 6.99 1imlA28 TRP 23 HH2 0.04 -0.01 -0.24 -0.04 7.19 6.94 1imlA28 HIS 24 H -0.07 0.04 0.11 -0.55 8.41 7.95 1imlA28 HIS 24 HA 0.09 0.34 0.51 -0.75 4.63 4.82 1imlA28 HIS 24 HB2 0.08 -0.08 0.09 -0.04 3.26 3.31 1imlA28 HIS 24 HB3 0.05 0.07 0.03 -0.04 3.20 3.30 1imlA28 HIS 24 HD2 0.05 0.12 -0.05 -0.04 6.97 7.04 1imlA28 HIS 24 HE1 0.01 -0.14 -0.12 -0.04 7.75 7.45 1imlA28 ARG 25 H 0.15 0.36 0.12 -0.55 8.46 8.53 1imlA28 ARG 25 HA 0.04 0.08 0.08 -0.75 4.34 3.78 1imlA28 ARG 25 HB2 0.08 -0.02 0.16 -0.04 1.90 2.07 1imlA28 ARG 25 HB3 0.04 0.00 0.04 -0.04 1.80 1.84 1imlA28 ARG 25 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.62 1imlA28 ARG 25 HG3 0.06 0.12 -0.18 -0.04 1.67 1.63 1imlA28 ARG 25 HD2 0.05 0.01 0.06 -0.04 3.22 3.30 1imlA28 ARG 25 HD3 0.07 0.05 0.16 -0.04 3.22 3.46 1imlA28 PRO 26 HA 0.01 0.09 0.30 -0.51 4.44 4.33 1imlA28 PRO 26 HB2 0.02 0.02 -0.16 -0.04 2.28 2.13 1imlA28 PRO 26 HB3 0.01 0.05 0.02 -0.04 2.02 2.05 1imlA28 PRO 26 HG2 0.01 0.02 0.01 -0.04 2.03 2.03 1imlA28 PRO 26 HG3 0.02 0.06 0.03 -0.04 2.03 2.10 1imlA28 PRO 26 HD2 0.12 -0.04 -0.01 -0.04 3.68 3.71 1imlA28 PRO 26 HD3 0.06 0.12 0.16 -0.04 3.65 3.94 1imlA28 CYS 27 H 0.11 0.06 -0.55 -0.55 8.50 7.57 1imlA28 CYS 27 HA 0.04 0.07 0.31 -0.75 4.58 4.25 1imlA28 CYS 27 HB2 0.21 0.03 0.09 -0.04 2.97 3.26 1imlA28 CYS 27 HB3 0.16 -0.02 -0.15 -0.04 2.97 2.91 1imlA28 LEU 28 H -0.04 0.44 -0.18 -0.55 8.37 8.03 1imlA28 LEU 28 HA -0.33 -0.02 0.40 -0.75 4.35 3.65 1imlA28 LEU 28 HB2 -0.28 0.02 -0.01 -0.04 1.64 1.33 1imlA28 LEU 28 HB3 -0.29 0.10 0.15 -0.04 1.64 1.56 1imlA28 LEU 28 HG -0.92 -0.07 -0.09 -0.04 1.64 0.51 1imlA28 LEU 28 HD13 -1.37 -0.02 -0.15 -0.04 0.93 -0.65 1imlA28 LEU 28 HD23 -0.74 0.00 -0.13 -0.04 0.89 -0.02 1imlA28 LYS 29 H -0.19 0.38 0.40 -0.55 8.42 8.46 1imlA28 LYS 29 HA -0.12 0.04 0.68 -0.75 4.32 4.17 1imlA28 LYS 29 HB2 -0.08 0.14 -0.09 -0.04 1.87 1.80 1imlA28 LYS 29 HB3 -0.07 -0.07 -0.27 -0.04 1.79 1.34 1imlA28 LYS 29 HG2 -0.08 0.07 -0.34 -0.04 1.46 1.07 1imlA28 LYS 29 HG3 -0.05 0.31 -0.35 -0.04 1.46 1.34 1imlA28 LYS 29 HD2 -0.04 -0.15 -0.29 -0.04 1.69 1.17 1imlA28 LYS 29 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.53 1imlA28 LYS 29 HE2 -0.03 -0.03 -0.21 -0.04 2.99 2.67 1imlA28 LYS 29 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.82 1imlA28 CYS 30 H -0.07 0.52 0.09 -0.55 8.50 8.49 1imlA28 CYS 30 HA -0.13 0.10 0.55 -0.75 4.58 4.35 1imlA28 CYS 30 HB2 0.03 0.22 0.16 -0.04 2.97 3.34 1imlA28 CYS 30 HB3 0.02 -0.29 0.20 -0.04 2.97 2.86 1imlA28 GLU 31 H -0.63 0.30 0.25 -0.55 8.60 7.97 1imlA28 GLU 31 HA -0.05 0.16 0.25 -0.75 4.29 3.89 1imlA28 GLU 31 HB2 -0.74 0.10 0.15 -0.04 2.09 1.57 1imlA28 GLU 31 HB3 0.18 0.00 0.11 -0.04 1.99 2.25 1imlA28 GLU 31 HG2 -0.05 -0.01 -0.02 -0.04 2.34 2.22 1imlA28 GLU 31 HG3 -0.13 0.07 0.00 -0.04 2.34 2.25 1imlA28 LYS 32 H 0.10 -0.20 -0.60 -0.55 8.42 7.17 1imlA28 LYS 32 HA 0.00 0.31 0.85 -0.75 4.32 4.73 1imlA28 LYS 32 HB2 0.24 -0.11 -0.10 -0.04 1.87 1.87 1imlA28 LYS 32 HB3 -0.02 -0.05 -0.01 -0.04 1.79 1.67 1imlA28 LYS 32 HG2 -0.37 0.01 -0.09 -0.04 1.46 0.97 1imlA28 LYS 32 HG3 -0.31 0.04 0.03 -0.04 1.46 1.17 1imlA28 LYS 32 HD2 -0.22 0.05 0.01 -0.04 1.69 1.49 1imlA28 LYS 32 HD3 -0.01 -0.02 -0.31 -0.04 1.68 1.31 1imlA28 LYS 32 HE2 -1.21 -0.04 -0.18 -0.04 2.99 1.52 1imlA28 LYS 32 HE3 -0.79 0.01 -0.20 -0.04 2.99 1.98 1imlA28 CYS 33 H 0.05 -0.16 0.08 -0.55 8.50 7.92 1imlA28 CYS 33 HA 0.05 0.31 0.93 -0.75 4.58 5.11 1imlA28 CYS 33 HB2 0.04 0.08 0.05 -0.04 2.97 3.10 1imlA28 CYS 33 HB3 0.04 0.03 -0.13 -0.04 2.97 2.87 1imlA28 GLY 34 H 0.02 -0.04 0.11 -0.55 8.43 7.97 1imlA28 GLY 34 HA2 -0.01 0.27 0.29 -0.51 4.01 4.05 1imlA28 GLY 34 HA3 0.01 0.08 0.28 -0.51 4.01 3.87 1imlA28 LYS 35 H 0.00 -0.08 0.01 -0.55 8.42 7.80 1imlA28 LYS 35 HA -0.00 0.19 0.88 -0.75 4.32 4.64 1imlA28 LYS 35 HB2 0.02 -0.15 -0.00 -0.04 1.87 1.69 1imlA28 LYS 35 HB3 0.01 0.15 -0.13 -0.04 1.79 1.78 1imlA28 LYS 35 HG2 0.02 0.06 -0.16 -0.04 1.46 1.34 1imlA28 LYS 35 HG3 0.02 -0.02 -0.04 -0.04 1.46 1.38 1imlA28 LYS 35 HD2 0.01 -0.02 0.01 -0.04 1.69 1.65 1imlA28 LYS 35 HD3 0.00 -0.01 0.08 -0.04 1.68 1.71 1imlA28 LYS 35 HE2 0.00 -0.03 0.12 -0.04 2.99 3.04 1imlA28 LYS 35 HE3 0.01 0.13 -0.08 -0.04 2.99 3.01 1imlA28 THR 36 H -0.01 0.14 0.14 -0.55 8.28 8.00 1imlA28 THR 36 HA -0.06 0.12 0.33 -0.75 4.39 4.04 1imlA28 THR 36 HB -0.02 -0.07 0.08 -0.04 4.32 4.27 1imlA28 THR 36 HG23 -0.04 0.01 0.00 -0.04 1.22 1.16 1imlA28 LEU 37 H -0.11 0.57 0.28 -0.55 8.37 8.56 1imlA28 LEU 37 HA -0.04 0.03 0.78 -0.75 4.35 4.38 1imlA28 LEU 37 HB2 -0.34 0.23 -0.07 -0.04 1.64 1.42 1imlA28 LEU 37 HB3 -0.21 -0.11 -0.04 -0.04 1.64 1.25 1imlA28 LEU 37 HG -0.11 0.02 -0.18 -0.04 1.64 1.33 1imlA28 LEU 37 HD13 -0.17 -0.05 -0.41 -0.04 0.93 0.27 1imlA28 LEU 37 HD23 0.03 -0.02 -0.23 -0.04 0.89 0.63 1imlA28 THR 38 H 0.01 0.01 0.10 -0.55 8.28 7.86 1imlA28 THR 38 HA -0.01 0.26 0.55 -0.75 4.39 4.43 1imlA28 THR 38 HB 0.01 0.11 0.05 -0.04 4.32 4.44 1imlA28 THR 38 HG23 0.03 -0.05 -0.00 -0.04 1.22 1.16 1imlA28 SER 39 H 0.02 0.17 0.14 -0.55 8.46 8.24 1imlA28 SER 39 HA 0.03 0.14 0.33 -0.75 4.49 4.24 1imlA28 SER 39 HB2 0.02 -0.05 0.16 -0.04 3.95 4.05 1imlA28 SER 39 HB3 0.03 0.06 0.08 -0.04 3.93 4.06 1imlA28 GLY 40 H 0.04 -0.03 -0.28 -0.55 8.43 7.62 1imlA28 GLY 40 HA2 -0.03 0.14 0.50 -0.51 4.01 4.10 1imlA28 GLY 40 HA3 -0.01 0.07 0.19 -0.51 4.01 3.76 1imlA28 GLY 41 H 0.08 0.06 0.05 -0.55 8.43 8.07 1imlA28 GLY 41 HA2 -0.01 0.26 0.75 -0.51 4.01 4.50 1imlA28 GLY 41 HA3 0.03 0.00 0.37 -0.51 4.01 3.90 1imlA28 HIS 42 H 0.04 -0.05 0.09 -0.55 8.41 7.94 1imlA28 HIS 42 HA -0.02 -0.12 0.74 -0.75 4.63 4.48 1imlA28 HIS 42 HB2 -0.08 0.15 0.14 -0.04 3.26 3.43 1imlA28 HIS 42 HB3 -0.08 -0.12 -0.05 -0.04 3.20 2.91 1imlA28 HIS 42 HD2 -0.28 0.28 -0.04 -0.04 6.97 6.88 1imlA28 HIS 42 HE1 -0.16 0.15 -0.09 -0.04 7.75 7.60 1imlA28 ALA 43 H 0.12 0.54 0.33 -0.55 8.40 8.84 1imlA28 ALA 43 HA -0.31 0.13 0.54 -0.75 4.34 3.95 1imlA28 ALA 43 HB3 -0.34 0.02 -0.14 -0.04 1.41 0.92 1imlA28 GLU 44 H -0.03 0.26 0.10 -0.55 8.60 8.39 1imlA28 GLU 44 HA 0.23 0.12 0.78 -0.75 4.29 4.67 1imlA28 GLU 44 HB2 0.39 0.12 -0.23 -0.04 2.09 2.32 1imlA28 GLU 44 HB3 0.21 -0.02 -0.30 -0.04 1.99 1.84 1imlA28 GLU 44 HG2 0.15 -0.08 -0.03 -0.04 2.34 2.34 1imlA28 GLU 44 HG3 0.15 0.03 -0.20 -0.04 2.34 2.28 1imlA28 HIS 45 H 0.43 0.84 0.23 -0.55 8.41 9.37 1imlA28 HIS 45 HA -0.01 0.17 0.71 -0.75 4.63 4.74 1imlA28 HIS 45 HB2 -1.00 -0.01 0.04 -0.04 3.26 2.25 1imlA28 HIS 45 HB3 0.02 0.07 0.05 -0.04 3.20 3.30 1imlA28 HIS 45 HD2 -0.61 0.04 0.08 -0.04 6.97 6.44 1imlA28 HIS 45 HE1 -0.06 0.03 0.03 -0.04 7.75 7.71 1imlA28 GLU 46 H -1.48 0.14 0.05 -0.55 8.60 6.77 1imlA28 GLU 46 HA -0.12 0.02 0.25 -0.75 4.29 3.68 1imlA28 GLU 46 HB2 -0.47 0.00 0.22 -0.04 2.09 1.80 1imlA28 GLU 46 HB3 -0.15 0.06 0.14 -0.04 1.99 1.99 1imlA28 GLU 46 HG2 -0.19 0.01 0.02 -0.04 2.34 2.14 1imlA28 GLU 46 HG3 -0.37 -0.00 0.08 -0.04 2.34 2.01 1imlA28 GLY 47 H 0.08 0.15 0.29 -0.55 8.43 8.41 1imlA28 GLY 47 HA2 0.08 0.06 0.39 -0.51 4.01 4.03 1imlA28 GLY 47 HA3 0.12 0.13 0.75 -0.51 4.01 4.50 1imlA28 LYS 48 H 0.26 0.38 -0.06 -0.55 8.42 8.46 1imlA28 LYS 48 HA 0.20 0.15 0.89 -0.75 4.32 4.81 1imlA28 LYS 48 HB2 0.15 -0.08 -0.09 -0.04 1.87 1.81 1imlA28 LYS 48 HB3 -0.06 0.06 0.05 -0.04 1.79 1.81 1imlA28 LYS 48 HG2 0.09 0.01 -0.07 -0.04 1.46 1.45 1imlA28 LYS 48 HG3 0.15 0.07 -0.71 -0.04 1.46 0.94 1imlA28 LYS 48 HD2 0.32 -0.02 -0.17 -0.04 1.69 1.77 1imlA28 LYS 48 HD3 0.37 -0.04 -0.08 -0.04 1.68 1.89 1imlA28 LYS 48 HE2 0.21 -0.01 -0.03 -0.04 2.99 3.12 1imlA28 LYS 48 HE3 0.15 -0.02 -0.04 -0.04 2.99 3.05 1imlA28 PRO 49 HA 0.07 0.17 0.77 -0.51 4.44 4.94 1imlA28 PRO 49 HB2 -0.29 -0.07 -0.15 -0.04 2.28 1.73 1imlA28 PRO 49 HB3 -0.53 0.05 0.05 -0.04 2.02 1.54 1imlA28 PRO 49 HG2 -0.29 -0.07 0.16 -0.04 2.03 1.79 1imlA28 PRO 49 HG3 -0.73 0.00 0.01 -0.04 2.03 1.28 1imlA28 PRO 49 HD2 -0.06 0.17 0.26 -0.04 3.68 4.01 1imlA28 PRO 49 HD3 0.15 0.12 0.14 -0.04 3.65 4.01 1imlA28 TYR 50 H 0.22 0.61 0.24 -0.55 8.29 8.81 1imlA28 TYR 50 HA 0.05 0.01 0.47 -0.75 4.56 4.34 1imlA28 TYR 50 HB2 0.29 0.06 -0.34 -0.04 3.06 3.03 1imlA28 TYR 50 HB3 0.08 -0.17 -0.01 -0.04 2.98 2.83 1imlA28 TYR 50 HD2 0.19 -0.17 -0.26 -0.04 7.15 6.87 1imlA28 TYR 50 HE2 0.19 0.09 -0.21 -0.04 6.85 6.88 1imlA28 CYS 51 H 0.21 0.05 0.07 -0.55 8.50 8.29 1imlA28 CYS 51 HA 0.11 0.09 0.27 -0.75 4.58 4.30 1imlA28 CYS 51 HB2 0.10 -0.18 -0.03 -0.04 2.97 2.82 1imlA28 CYS 51 HB3 0.10 0.16 -0.32 -0.04 2.97 2.87 1imlA28 ASN 52 H 0.06 0.41 0.46 -0.55 8.53 8.92 1imlA28 ASN 52 HA -0.11 0.03 0.09 -0.75 4.76 4.01 1imlA28 ASN 52 HB2 -0.06 0.04 -0.22 -0.04 2.88 2.59 1imlA28 ASN 52 HB3 0.05 0.03 0.13 -0.04 2.79 2.96 1imlA28 ASN 52 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1imlA28 ASN 52 HD22 0.11 -0.01 -0.05 -0.04 7.74 7.75 1imlA28 HIS 53 H 0.13 0.23 -0.05 -0.55 8.41 8.18 1imlA28 HIS 53 HA 0.08 -0.07 0.44 -0.75 4.63 4.32 1imlA28 HIS 53 HB2 0.03 0.00 -0.17 -0.04 3.26 3.09 1imlA28 HIS 53 HB3 0.03 0.04 -0.10 -0.04 3.20 3.13 1imlA28 HIS 53 HD2 0.04 0.00 0.03 -0.04 6.97 7.00 1imlA28 HIS 53 HE1 0.04 -0.00 -0.01 -0.04 7.75 7.73 1imlA28 PRO 54 HA 0.27 0.14 0.33 -0.51 4.44 4.68 1imlA28 PRO 54 HB2 0.06 0.07 -0.14 -0.04 2.28 2.23 1imlA28 PRO 54 HB3 0.12 0.09 0.04 -0.04 2.02 2.24 1imlA28 PRO 54 HG2 0.06 0.05 -0.01 -0.04 2.03 2.09 1imlA28 PRO 54 HG3 0.07 0.08 0.04 -0.04 2.03 2.18 1imlA28 PRO 54 HD2 0.06 0.01 0.13 -0.04 3.68 3.84 1imlA28 PRO 54 HD3 0.08 0.18 0.35 -0.04 3.65 4.22 1imlA28 CYS 55 H 0.05 0.17 -0.18 -0.55 8.50 7.99 1imlA28 CYS 55 HA -0.12 0.12 0.10 -0.75 4.58 3.92 1imlA28 CYS 55 HB2 0.05 -0.05 0.02 -0.04 2.97 2.95 1imlA28 CYS 55 HB3 -0.12 0.06 -0.06 -0.04 2.97 2.81 1imlA28 TYR 56 H 0.09 0.26 -0.36 -0.55 8.29 7.72 1imlA28 TYR 56 HA 0.08 0.03 0.39 -0.75 4.56 4.30 1imlA28 TYR 56 HB2 0.06 -0.00 -0.16 -0.04 3.06 2.91 1imlA28 TYR 56 HB3 -0.12 0.16 0.09 -0.04 2.98 3.06 1imlA28 TYR 56 HD2 0.02 -0.02 -0.19 -0.04 7.15 6.92 1imlA28 TYR 56 HE2 -0.05 0.05 -0.14 -0.04 6.85 6.67 1imlA28 SER 57 H -0.10 0.17 -0.08 -0.55 8.46 7.91 1imlA28 SER 57 HA -0.03 0.05 -0.02 -0.75 4.49 3.74 1imlA28 SER 57 HB2 -0.41 0.01 0.11 -0.04 3.95 3.61 1imlA28 SER 57 HB3 -0.28 -0.04 0.07 -0.04 3.93 3.64 1imlA28 ALA 58 H -0.08 0.24 -0.53 -0.55 8.40 7.48 1imlA28 ALA 58 HA -0.03 0.14 0.70 -0.75 4.34 4.40 1imlA28 ALA 58 HB3 -0.02 -0.07 -0.09 -0.04 1.41 1.20 1imlA28 MET 59 H -0.22 0.49 0.05 -0.55 8.47 8.24 1imlA28 MET 59 HA -0.27 0.21 0.55 -0.75 4.52 4.26 1imlA28 MET 59 HB2 -0.45 0.11 0.12 -0.04 2.15 1.90 1imlA28 MET 59 HB3 -0.54 -0.07 0.05 -0.04 2.03 1.42 1imlA28 MET 59 HG2 -0.66 0.05 -0.10 -0.04 2.63 1.88 1imlA28 MET 59 HG3 -0.28 -0.06 -0.21 -0.04 2.56 1.97 1imlA28 MET 59 HE3 -1.55 0.02 -0.02 -0.04 2.10 0.51 1imlA28 PHE 60 H -0.29 0.46 -0.04 -0.55 8.34 7.91 1imlA28 PHE 60 HA -0.36 0.01 0.76 -0.75 4.62 4.27 1imlA28 PHE 60 HB2 -0.65 0.28 0.23 -0.04 3.15 2.96 1imlA28 PHE 60 HB3 -0.51 -0.05 0.13 -0.04 3.06 2.59 1imlA28 PHE 60 HD2 -0.61 -0.01 0.02 -0.04 7.28 6.63 1imlA28 PHE 60 HE2 -0.61 -0.02 -0.09 -0.04 7.38 6.62 1imlA28 PHE 60 HZ -0.15 0.02 -0.08 -0.04 7.32 7.06 1imlA28 GLY 61 H -0.13 0.25 -0.27 -0.55 8.43 7.73 1imlA28 GLY 61 HA2 -0.04 -0.07 0.30 -0.51 4.01 3.68 1imlA28 GLY 61 HA3 -0.06 0.16 0.49 -0.51 4.01 4.08 1imlA28 PRO 62 HA -0.05 0.06 0.26 -0.51 4.44 4.20 1imlA28 PRO 62 HB2 -0.01 0.02 -0.03 -0.04 2.28 2.21 1imlA28 PRO 62 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 1imlA28 PRO 62 HG2 -0.01 0.02 0.04 -0.04 2.03 2.03 1imlA28 PRO 62 HG3 -0.02 0.02 0.07 -0.04 2.03 2.06 1imlA28 PRO 62 HD2 -0.03 0.10 0.15 -0.04 3.68 3.86 1imlA28 PRO 62 HD3 -0.05 0.05 0.14 -0.04 3.65 3.76 1imlA28 LYS 63 H 0.00 0.01 0.12 -0.55 8.42 8.00 1imlA28 LYS 63 HA 0.02 -0.13 0.44 -0.75 4.32 3.89 1imlA28 LYS 63 HB2 0.00 -0.08 -0.08 -0.04 1.87 1.67 1imlA28 LYS 63 HB3 0.00 0.23 0.39 -0.04 1.79 2.37 1imlA28 LYS 63 HG2 0.01 -0.00 0.00 -0.04 1.46 1.43 1imlA28 LYS 63 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1imlA28 LYS 63 HD2 0.01 -0.05 0.10 -0.04 1.69 1.70 1imlA28 LYS 63 HD3 0.00 -0.00 0.02 -0.04 1.68 1.67 1imlA28 LYS 63 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 1imlA28 LYS 63 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1imlA28 GLY 64 H 0.04 -0.00 0.15 -0.55 8.43 8.07 1imlA28 GLY 64 HA2 0.04 -0.05 0.29 -0.51 4.01 3.78 1imlA28 GLY 64 HA3 0.05 0.25 0.76 -0.51 4.01 4.56 1imlA28 PHE 65 H 0.07 0.13 0.21 -0.55 8.34 8.20 1imlA28 PHE 65 HA -0.01 0.07 0.46 -0.75 4.62 4.38 1imlA28 PHE 65 HB2 -0.04 0.38 -0.10 -0.04 3.15 3.36 1imlA28 PHE 65 HB3 -0.04 -0.07 -0.28 -0.04 3.06 2.63 1imlA28 PHE 65 HD2 -0.03 0.03 -0.10 -0.04 7.28 7.14 1imlA28 PHE 65 HE2 -0.01 -0.01 -0.00 -0.04 7.38 7.32 1imlA28 PHE 65 HZ -0.01 0.02 0.01 -0.04 7.32 7.31 1imlA28 GLY 66 H -1.78 0.20 0.10 -0.55 8.43 6.40 1imlA28 GLY 66 HA2 -0.49 0.04 0.29 -0.51 4.01 3.34 1imlA28 GLY 66 HA3 -0.12 0.10 0.84 -0.51 4.01 4.32 1imlA28 ARG 67 H -0.10 0.15 0.14 -0.55 8.46 8.10 1imlA28 ARG 67 HA -0.10 -0.02 0.37 -0.75 4.34 3.83 1imlA28 ARG 67 HB2 -0.06 0.04 -0.00 -0.04 1.90 1.83 1imlA28 ARG 67 HB3 -0.06 -0.04 0.05 -0.04 1.80 1.71 1imlA28 ARG 67 HG2 -0.04 0.02 0.14 -0.04 1.67 1.75 1imlA28 ARG 67 HG3 -0.03 0.03 0.05 -0.04 1.67 1.67 1imlA28 ARG 67 HD2 -0.05 -0.05 -0.02 -0.04 3.22 3.06 1imlA28 ARG 67 HD3 -0.02 0.04 0.03 -0.04 3.22 3.23 1imlA28 GLY 68 H -0.09 -0.09 0.17 -0.55 8.43 7.87 1imlA28 GLY 68 HA2 -0.08 0.03 0.31 -0.51 4.01 3.76 1imlA28 GLY 68 HA3 -0.09 0.17 0.71 -0.51 4.01 4.29 1imlA28 GLY 69 H -0.09 -0.09 0.14 -0.55 8.43 7.85 1imlA28 GLY 69 HA2 -0.12 0.24 0.89 -0.51 4.01 4.51 1imlA28 GLY 69 HA3 -0.07 -0.05 0.37 -0.51 4.01 3.75 1imlA28 ALA 70 H -0.07 0.08 0.10 -0.55 8.40 7.96 1imlA28 ALA 70 HA -0.06 -0.03 0.42 -0.75 4.34 3.92 1imlA28 ALA 70 HB3 -0.07 0.04 0.00 -0.04 1.41 1.33 1imlA28 GLU 71 H -0.05 0.10 0.10 -0.55 8.60 8.20 1imlA28 GLU 71 HA -0.05 -0.00 0.18 -0.75 4.29 3.66 1imlA28 GLU 71 HB2 -0.02 -0.02 0.21 -0.04 2.09 2.22 1imlA28 GLU 71 HB3 -0.00 0.10 0.00 -0.04 1.99 2.04 1imlA28 GLU 71 HG2 0.00 -0.11 0.07 -0.04 2.34 2.27 1imlA28 GLU 71 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 1imlA28 SER 72 H -0.36 0.05 0.31 -0.55 8.46 7.91 1imlA28 SER 72 HA -0.08 0.15 0.88 -0.75 4.49 4.69 1imlA28 SER 72 HB2 -0.19 -0.04 0.07 -0.04 3.95 3.75 1imlA28 SER 72 HB3 -0.10 -0.04 0.03 -0.04 3.93 3.79 1imlA28 HIS 73 H -0.51 0.04 0.18 -0.55 8.41 7.57 1imlA28 HIS 73 HA -0.19 0.03 0.17 -0.75 4.63 3.89 1imlA28 HIS 73 HB2 -0.54 -0.04 0.07 -0.04 3.26 2.71 1imlA28 HIS 73 HB3 -0.27 0.05 0.12 -0.04 3.20 3.06 1imlA28 HIS 73 HD2 -0.13 0.06 0.04 -0.04 6.97 6.90 1imlA28 HIS 73 HE1 -0.05 -0.04 -0.09 -0.04 7.75 7.53 1imlA28 THR 74 H -0.27 -0.01 0.15 -0.55 8.28 7.60 1imlA28 THR 74 HA -0.05 0.20 0.78 -0.75 4.39 4.57 1imlA28 THR 74 HB 0.00 0.03 -0.25 -0.04 4.32 4.06 1imlA28 THR 74 HG23 -0.01 0.08 -0.06 -0.04 1.22 1.18 1imlA28 PHE 75 H -0.10 0.10 0.09 -0.55 8.34 7.88 1imlA28 PHE 75 HA -0.00 0.04 0.42 -0.75 4.62 4.32 1imlA28 PHE 75 HB2 -0.03 0.16 0.21 -0.04 3.15 3.45 1imlA28 PHE 75 HB3 -0.02 0.03 0.10 -0.04 3.06 3.14 1imlA28 PHE 75 HD2 -0.04 0.03 0.00 -0.04 7.28 7.23 1imlA28 PHE 75 HE2 -0.05 0.02 -0.01 -0.04 7.38 7.30 1imlA28 PHE 75 HZ -0.02 0.03 -0.01 -0.04 7.32 7.28 1imlA28 LYS 76 H 0.18 0.49 0.27 -0.55 8.42 8.81 1imlA28 LYS 76 HA 0.06 0.17 0.46 -0.75 4.32 4.26 1imlA28 LYS 76 HB2 0.06 0.00 0.03 -0.04 1.87 1.92 1imlA28 LYS 76 HB3 0.04 0.01 0.06 -0.04 1.79 1.85 1imlA28 LYS 76 HG2 0.07 0.18 -0.48 -0.04 1.46 1.19 1imlA28 LYS 76 HG3 0.03 -0.03 -0.11 -0.04 1.46 1.31 1imlA28 LYS 76 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.63 1imlA28 LYS 76 HD3 0.03 -0.01 0.03 -0.04 1.68 1.69 1imlA28 LYS 76 HE2 0.04 0.12 0.02 -0.04 2.99 3.12 1imlA28 LYS 76 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.92