============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 10 0.840 -12.885 12.399 44.912 -99.200 -91.000 PHE 14 1.000 -9.871 18.295 45.993 -99.200 -91.000 HIS 15 0.900 -4.914 17.923 52.602 -99.200 -91.000 PHE 18 1.000 -1.286 16.986 48.543 -99.200 -91.000 HIS 30 0.900 -18.670 19.225 24.254 -99.200 -91.000 TRP 54 1.040 -17.883 21.728 47.232 -99.200 -91.000 TRP6 54 1.020 -15.945 20.486 46.668 -99.200 -91.000 PHE 62 1.000 -4.398 25.087 39.797 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1icwA1 GLU 4 HA 0.01 -0.03 0.18 -0.75 4.29 3.69 1icwA1 GLU 4 HB2 0.00 -0.05 -0.00 -0.04 2.09 2.00 1icwA1 GLU 4 HB3 0.00 -0.02 -0.04 -0.04 1.99 1.89 1icwA1 GLU 4 HG2 0.00 -0.01 0.01 -0.04 2.34 2.29 1icwA1 GLU 4 HG3 0.00 0.00 0.03 -0.04 2.34 2.34 1icwA1 LEU 5 H 0.00 0.12 0.08 -0.55 8.37 8.03 1icwA1 LEU 5 HA 0.01 -0.00 0.49 -0.75 4.35 4.10 1icwA1 LEU 5 HB2 0.01 -0.04 0.07 -0.04 1.64 1.63 1icwA1 LEU 5 HB3 -0.00 -0.04 0.11 -0.04 1.64 1.67 1icwA1 LEU 5 HG 0.01 0.21 -0.23 -0.04 1.64 1.59 1icwA1 LEU 5 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 1icwA1 LEU 5 HD23 -0.03 -0.01 -0.03 -0.04 0.89 0.78 1icwA1 ARG 6 H 0.03 0.04 0.07 -0.55 8.46 8.04 1icwA1 ARG 6 HA 0.07 0.30 0.78 -0.75 4.34 4.74 1icwA1 ARG 6 HB2 0.02 -0.16 0.29 -0.04 1.90 2.02 1icwA1 ARG 6 HB3 0.02 0.07 0.07 -0.04 1.80 1.93 1icwA1 ARG 6 HG2 0.02 0.14 0.06 -0.04 1.67 1.86 1icwA1 ARG 6 HG3 0.01 -0.05 0.09 -0.04 1.67 1.68 1icwA1 ARG 6 HD2 0.01 0.06 0.03 -0.04 3.22 3.29 1icwA1 ARG 6 HD3 0.02 -0.13 0.14 -0.04 3.22 3.20 1icwA1 CYS 7 H 0.03 0.09 0.17 -0.55 8.50 8.24 1icwA1 CYS 7 HA 0.08 0.10 0.40 -0.75 4.58 4.40 1icwA1 CYS 7 HB2 0.01 0.01 0.07 -0.04 2.97 3.03 1icwA1 CYS 7 HB3 0.02 -0.15 -0.09 -0.04 2.97 2.71 1icwA1 GLN 8 H 0.04 0.16 0.10 -0.55 8.47 8.22 1icwA1 GLN 8 HA 0.01 0.22 0.80 -0.75 4.36 4.63 1icwA1 GLN 8 HB2 0.01 -0.02 0.01 -0.04 2.15 2.12 1icwA1 GLN 8 HB3 0.00 -0.00 0.12 -0.04 2.02 2.10 1icwA1 GLN 8 HG2 0.01 0.02 -0.11 -0.04 2.40 2.28 1icwA1 GLN 8 HG3 0.03 0.11 -0.23 -0.04 2.39 2.26 1icwA1 GLN 8 HE21 -0.03 -0.01 -0.06 -0.04 6.97 6.82 1icwA1 GLN 8 HE22 0.01 0.04 -0.07 -0.04 7.69 7.63 1icwA1 CYS 9 H 0.02 0.04 -0.26 -0.55 8.50 7.75 1icwA1 CYS 9 HA 0.01 0.19 0.71 -0.75 4.58 4.74 1icwA1 CYS 9 HB2 0.00 0.04 0.00 -0.04 2.97 2.98 1icwA1 CYS 9 HB3 0.00 0.04 -0.27 -0.04 2.97 2.70 1icwA1 ILE 10 H 0.01 0.16 -0.06 -0.55 8.25 7.81 1icwA1 ILE 10 HA 0.01 0.07 0.44 -0.75 4.18 3.95 1icwA1 ILE 10 HB 0.01 -0.01 0.08 -0.04 1.89 1.93 1icwA1 ILE 10 HG12 0.01 -0.05 -0.07 -0.04 1.49 1.34 1icwA1 ILE 10 HG13 0.01 0.05 -0.00 -0.04 1.21 1.22 1icwA1 ILE 10 HG23 0.01 0.01 -0.14 -0.04 0.93 0.77 1icwA1 ILE 10 HD13 0.00 0.00 -0.01 -0.04 0.88 0.84 1icwA1 LYS 11 H 0.02 0.09 0.00 -0.55 8.42 7.98 1icwA1 LYS 11 HA 0.03 0.19 0.94 -0.75 4.32 4.72 1icwA1 LYS 11 HB2 0.03 0.04 0.08 -0.04 1.87 1.98 1icwA1 LYS 11 HB3 0.02 -0.05 0.02 -0.04 1.79 1.75 1icwA1 LYS 11 HG2 0.04 -0.01 -0.02 -0.04 1.46 1.42 1icwA1 LYS 11 HG3 0.05 -0.04 -0.12 -0.04 1.46 1.30 1icwA1 LYS 11 HD2 0.05 0.18 -0.19 -0.04 1.69 1.69 1icwA1 LYS 11 HD3 0.04 -0.02 -0.05 -0.04 1.68 1.60 1icwA1 LYS 11 HE2 0.08 -0.01 -0.08 -0.04 2.99 2.94 1icwA1 LYS 11 HE3 0.12 -0.07 -0.32 -0.04 2.99 2.68 1icwA1 THR 12 H 0.04 0.16 0.10 -0.55 8.28 8.03 1icwA1 THR 12 HA 0.07 0.20 0.86 -0.75 4.39 4.77 1icwA1 THR 12 HB 0.07 -0.00 -0.07 -0.04 4.32 4.28 1icwA1 THR 12 HG23 0.02 0.01 -0.33 -0.04 1.22 0.88 1icwA1 TYR 13 H 0.20 0.90 0.41 -0.55 8.29 9.25 1icwA1 TYR 13 HA 0.06 0.02 0.70 -0.75 4.56 4.59 1icwA1 TYR 13 HB2 0.01 -0.03 0.18 -0.04 3.06 3.18 1icwA1 TYR 13 HB3 0.04 0.05 0.11 -0.04 2.98 3.14 1icwA1 TYR 13 HD2 0.10 0.03 -0.11 -0.04 7.15 7.13 1icwA1 TYR 13 HE2 0.13 0.17 -0.10 -0.04 6.85 7.01 1icwA1 SER 14 H -0.33 0.08 0.20 -0.55 8.46 7.86 1icwA1 SER 14 HA 0.31 0.19 0.78 -0.75 4.49 5.02 1icwA1 SER 14 HB2 0.05 -0.01 0.14 -0.04 3.95 4.09 1icwA1 SER 14 HB3 0.17 0.01 -0.08 -0.04 3.93 3.99 1icwA1 LYS 15 H -1.04 -0.02 0.09 -0.55 8.42 6.90 1icwA1 LYS 15 HA -0.17 0.14 0.62 -0.75 4.32 4.15 1icwA1 PRO 16 HA -0.10 0.04 0.46 -0.51 4.44 4.33 1icwA1 PRO 16 HB2 -0.07 -0.01 0.01 -0.04 2.28 2.17 1icwA1 PRO 16 HB3 -0.15 0.03 0.07 -0.04 2.02 1.93 1icwA1 PRO 16 HG2 -0.10 0.03 0.08 -0.04 2.03 1.99 1icwA1 PRO 16 HG3 -0.17 0.06 0.08 -0.04 2.03 1.96 1icwA1 PRO 16 HD2 -0.05 0.07 0.20 -0.04 3.68 3.87 1icwA1 PRO 16 HD3 -0.11 0.15 0.26 -0.04 3.65 3.90 1icwA1 PHE 17 H -0.27 0.34 0.22 -0.55 8.34 8.07 1icwA1 PHE 17 HA 0.01 0.09 0.43 -0.75 4.62 4.39 1icwA1 PHE 17 HB2 0.11 -0.05 0.02 -0.04 3.15 3.18 1icwA1 PHE 17 HB3 0.18 0.14 -0.24 -0.04 3.06 3.10 1icwA1 PHE 17 HD2 0.23 0.14 -0.38 -0.04 7.28 7.23 1icwA1 PHE 17 HE2 0.30 -0.00 -0.18 -0.04 7.38 7.45 1icwA1 PHE 17 HZ 0.16 -0.00 -0.12 -0.04 7.32 7.32 1icwA1 HIS 18 H 0.35 0.16 0.07 -0.55 8.41 8.44 1icwA1 HIS 18 HA -0.13 0.23 0.81 -0.75 4.63 4.79 1icwA1 HIS 18 HB2 -0.21 -0.01 0.17 -0.04 3.26 3.17 1icwA1 HIS 18 HB3 -0.43 -0.05 0.03 -0.04 3.20 2.71 1icwA1 HIS 18 HD2 0.40 0.01 -0.00 -0.04 6.97 7.33 1icwA1 HIS 18 HE1 -0.02 0.02 -0.04 -0.04 7.75 7.68 1icwA1 PRO 19 HA 0.38 0.06 0.34 -0.51 4.44 4.71 1icwA1 PRO 19 HB2 0.04 0.04 0.02 -0.04 2.28 2.34 1icwA1 PRO 19 HB3 0.13 0.07 0.07 -0.04 2.02 2.25 1icwA1 PRO 19 HG2 -0.05 0.05 0.07 -0.04 2.03 2.06 1icwA1 PRO 19 HG3 -0.21 0.04 0.02 -0.04 2.03 1.84 1icwA1 PRO 19 HD2 -0.06 0.08 0.24 -0.04 3.68 3.90 1icwA1 PRO 19 HD3 -0.34 0.45 0.30 -0.04 3.65 4.02 1icwA1 LYS 20 H -0.10 0.06 -0.38 -0.55 8.42 7.45 1icwA1 LYS 20 HA 0.02 0.14 0.37 -0.75 4.32 4.09 1icwA1 LYS 20 HB2 -0.15 0.06 0.07 -0.04 1.87 1.81 1icwA1 LYS 20 HB3 -0.15 -0.01 0.06 -0.04 1.79 1.65 1icwA1 LYS 20 HG2 -0.53 -0.12 -0.06 -0.04 1.46 0.70 1icwA1 LYS 20 HG3 -1.14 0.05 -0.25 -0.04 1.46 0.09 1icwA1 LYS 20 HD2 -0.31 0.04 -0.05 -0.04 1.69 1.33 1icwA1 LYS 20 HD3 -0.29 0.01 -0.02 -0.04 1.68 1.33 1icwA1 LYS 20 HE2 -0.84 -0.03 -0.02 -0.04 2.99 2.06 1icwA1 LYS 20 HE3 -0.96 -0.01 -0.05 -0.04 2.99 1.93 1icwA1 PHE 21 H -0.00 0.46 -0.44 -0.55 8.34 7.81 1icwA1 PHE 21 HA 0.07 0.18 0.70 -0.75 4.62 4.82 1icwA1 PHE 21 HB2 0.16 0.16 0.07 -0.04 3.15 3.50 1icwA1 PHE 21 HB3 0.07 -0.27 0.17 -0.04 3.06 2.98 1icwA1 PHE 21 HD2 0.14 0.03 0.01 -0.04 7.28 7.41 1icwA1 PHE 21 HE2 0.17 0.02 -0.03 -0.04 7.38 7.50 1icwA1 PHE 21 HZ 0.01 0.02 -0.03 -0.04 7.32 7.28 1icwA1 ILE 22 H 0.15 0.52 -0.27 -0.55 8.25 8.11 1icwA1 ILE 22 HA -0.03 -0.02 0.51 -0.75 4.18 3.88 1icwA1 ILE 22 HB -0.16 0.11 0.09 -0.04 1.89 1.88 1icwA1 ILE 22 HG12 -0.06 -0.07 -0.08 -0.04 1.49 1.24 1icwA1 ILE 22 HG13 0.19 -0.05 0.06 -0.04 1.21 1.36 1icwA1 ILE 22 HG23 -0.75 -0.01 -0.23 -0.04 0.93 -0.10 1icwA1 ILE 22 HD13 0.09 -0.01 -0.03 -0.04 0.88 0.89 1icwA1 LYS 23 H -0.05 0.58 0.44 -0.55 8.42 8.84 1icwA1 LYS 23 HA 0.15 0.20 0.91 -0.75 4.32 4.82 1icwA1 LYS 23 HB2 0.02 0.06 -0.02 -0.04 1.87 1.88 1icwA1 LYS 23 HB3 0.05 -0.04 -0.02 -0.04 1.79 1.74 1icwA1 LYS 23 HG2 0.08 0.04 -0.16 -0.04 1.46 1.37 1icwA1 LYS 23 HG3 0.04 -0.04 -0.06 -0.04 1.46 1.36 1icwA1 LYS 23 HD2 0.08 -0.04 0.03 -0.04 1.69 1.72 1icwA1 LYS 23 HD3 0.13 0.15 0.03 -0.04 1.68 1.95 1icwA1 LYS 23 HE2 0.14 0.03 -0.07 -0.04 2.99 3.05 1icwA1 LYS 23 HE3 0.08 -0.06 0.00 -0.04 2.99 2.98 1icwA1 GLU 24 H -0.09 0.28 0.32 -0.55 8.60 8.57 1icwA1 GLU 24 HA 0.10 0.21 0.82 -0.75 4.29 4.66 1icwA1 GLU 24 HB2 0.02 0.00 -0.12 -0.04 2.09 1.95 1icwA1 GLU 24 HB3 -0.03 -0.10 0.04 -0.04 1.99 1.86 1icwA1 GLU 24 HG2 0.00 0.06 -0.30 -0.04 2.34 2.06 1icwA1 GLU 24 HG3 0.04 0.04 0.06 -0.04 2.34 2.44 1icwA1 LEU 25 H 0.08 0.29 0.18 -0.55 8.37 8.37 1icwA1 LEU 25 HA -0.12 0.23 1.02 -0.75 4.35 4.73 1icwA1 LEU 25 HB2 -0.26 0.00 -0.07 -0.04 1.64 1.27 1icwA1 LEU 25 HB3 0.18 0.01 0.07 -0.04 1.64 1.85 1icwA1 LEU 25 HG 0.03 -0.02 -0.31 -0.04 1.64 1.30 1icwA1 LEU 25 HD13 -0.06 0.01 -0.06 -0.04 0.93 0.78 1icwA1 LEU 25 HD23 0.15 -0.00 -0.07 -0.04 0.89 0.93 1icwA1 ARG 26 H -0.04 0.64 0.30 -0.55 8.46 8.81 1icwA1 ARG 26 HA 0.01 0.15 0.79 -0.75 4.34 4.53 1icwA1 ARG 26 HB2 -0.02 0.03 -0.11 -0.04 1.90 1.76 1icwA1 ARG 26 HB3 -0.03 -0.05 0.10 -0.04 1.80 1.78 1icwA1 ARG 26 HG2 -0.01 -0.03 -0.25 -0.04 1.67 1.34 1icwA1 ARG 26 HG3 -0.01 0.04 0.03 -0.04 1.67 1.69 1icwA1 ARG 26 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 1icwA1 ARG 26 HD3 -0.02 -0.03 -0.08 -0.04 3.22 3.05 1icwA1 VAL 27 H 0.01 0.25 0.11 -0.55 8.24 8.06 1icwA1 VAL 27 HA -0.01 0.31 1.05 -0.75 4.13 4.73 1icwA1 VAL 27 HB 0.01 -0.01 0.12 -0.04 2.12 2.20 1icwA1 VAL 27 HG13 0.00 -0.00 -0.13 -0.04 0.97 0.80 1icwA1 VAL 27 HG23 0.01 -0.01 -0.13 -0.04 0.95 0.78 1icwA1 ILE 28 H 0.01 0.63 0.24 -0.55 8.25 8.58 1icwA1 ILE 28 HA 0.01 0.16 0.95 -0.75 4.18 4.54 1icwA1 ILE 28 HB 0.04 -0.12 0.17 -0.04 1.89 1.94 1icwA1 ILE 28 HG12 -0.02 0.07 -0.16 -0.04 1.49 1.34 1icwA1 ILE 28 HG13 -0.00 -0.12 -0.42 -0.04 1.21 0.63 1icwA1 ILE 28 HG23 -0.00 0.06 -0.06 -0.04 0.93 0.88 1icwA1 ILE 28 HD13 -0.00 -0.01 -0.10 -0.04 0.88 0.73 1icwA1 GLU 29 H 0.04 0.15 0.10 -0.55 8.60 8.34 1icwA1 GLU 29 HA 0.04 -0.03 0.51 -0.75 4.29 4.05 1icwA1 GLU 29 HB2 0.03 -0.03 0.10 -0.04 2.09 2.15 1icwA1 GLU 29 HB3 0.06 0.05 0.06 -0.04 1.99 2.11 1icwA1 GLU 29 HG2 0.03 0.22 0.04 -0.04 2.34 2.59 1icwA1 GLU 29 HG3 0.02 -0.10 0.10 -0.04 2.34 2.32 1icwA1 SER 30 H 0.02 -0.02 0.09 -0.55 8.46 8.01 1icwA1 SER 30 HA -0.09 0.21 0.23 -0.75 4.49 4.08 1icwA1 SER 30 HB2 -0.08 0.15 -0.12 -0.04 3.95 3.86 1icwA1 SER 30 HB3 -0.03 -0.17 -0.28 -0.04 3.93 3.40 1icwA1 GLY 31 H -0.34 0.72 0.24 -0.55 8.43 8.51 1icwA1 GLY 31 HA2 -0.03 0.05 0.30 -0.51 4.01 3.82 1icwA1 GLY 31 HA3 0.05 0.08 0.41 -0.51 4.01 4.04 1icwA1 PRO 32 HA -0.04 0.09 0.36 -0.51 4.44 4.35 1icwA1 PRO 32 HB2 0.03 0.07 -0.01 -0.04 2.28 2.33 1icwA1 PRO 32 HB3 0.02 0.02 0.09 -0.04 2.02 2.10 1icwA1 PRO 32 HG2 0.15 0.04 0.05 -0.04 2.03 2.23 1icwA1 PRO 32 HG3 0.06 0.06 0.06 -0.04 2.03 2.16 1icwA1 PRO 32 HD2 0.13 0.16 0.21 -0.04 3.68 4.14 1icwA1 PRO 32 HD3 0.03 0.14 0.15 -0.04 3.65 3.92 1icwA1 HIS 33 H 0.01 0.07 -0.28 -0.55 8.41 7.67 1icwA1 HIS 33 HA -0.00 0.16 0.50 -0.75 4.63 4.54 1icwA1 HIS 33 HB2 -0.00 0.11 -0.11 -0.04 3.26 3.21 1icwA1 HIS 33 HB3 -0.00 0.01 0.01 -0.04 3.20 3.18 1icwA1 HIS 33 HD2 -0.00 -0.01 -0.32 -0.04 6.97 6.60 1icwA1 HIS 33 HE1 -0.00 0.21 -0.29 -0.04 7.75 7.62 1icwA1 CYS 34 H -0.79 0.21 -0.28 -0.55 8.50 7.10 1icwA1 CYS 34 HA -0.10 0.04 0.67 -0.75 4.58 4.43 1icwA1 CYS 34 HB2 0.06 0.09 -0.49 -0.04 2.97 2.58 1icwA1 CYS 34 HB3 -0.23 0.09 -0.06 -0.04 2.97 2.73 1icwA1 ALA 35 H -0.08 0.14 0.12 -0.55 8.40 8.04 1icwA1 ALA 35 HA -0.09 0.14 0.41 -0.75 4.34 4.05 1icwA1 ALA 35 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1icwA1 ASN 36 H -0.06 0.01 -0.31 -0.55 8.53 7.62 1icwA1 ASN 36 HA -0.03 0.19 0.98 -0.75 4.76 5.15 1icwA1 ASN 36 HB2 -0.01 -0.00 -0.09 -0.04 2.88 2.73 1icwA1 ASN 36 HB3 -0.01 0.06 0.06 -0.04 2.79 2.86 1icwA1 ASN 36 HD21 -0.01 -0.00 -0.09 -0.04 7.03 6.88 1icwA1 ASN 36 HD22 -0.02 0.05 -0.07 -0.04 7.74 7.66 1icwA1 THR 37 H -0.01 0.09 0.18 -0.55 8.28 7.99 1icwA1 THR 37 HA 0.02 0.26 0.63 -0.75 4.39 4.55 1icwA1 THR 37 HB -0.01 -0.06 0.14 -0.04 4.32 4.34 1icwA1 THR 37 HG23 -0.00 0.02 -0.23 -0.04 1.22 0.96 1icwA1 CYS 38 H 0.03 0.55 0.28 -0.55 8.50 8.81 1icwA1 CYS 38 HA -0.00 0.20 0.91 -0.75 4.58 4.93 1icwA1 CYS 38 HB2 0.02 -0.02 0.08 -0.04 2.97 3.01 1icwA1 CYS 38 HB3 0.00 0.04 -0.14 -0.04 2.97 2.83 1icwA1 ILE 39 H -0.02 0.33 0.17 -0.55 8.25 8.17 1icwA1 ILE 39 HA -0.03 0.28 1.03 -0.75 4.18 4.71 1icwA1 ILE 39 HB -0.06 0.08 0.16 -0.04 1.89 2.03 1icwA1 ILE 39 HG12 -0.03 0.04 -0.01 -0.04 1.49 1.45 1icwA1 ILE 39 HG13 -0.04 -0.05 -0.30 -0.04 1.21 0.78 1icwA1 ILE 39 HG23 -0.06 -0.01 -0.12 -0.04 0.93 0.70 1icwA1 ILE 39 HD13 -0.06 -0.01 -0.13 -0.04 0.88 0.64 1icwA1 ILE 40 H -0.04 0.69 0.26 -0.55 8.25 8.61 1icwA1 ILE 40 HA -0.07 0.30 1.13 -0.75 4.18 4.79 1icwA1 ILE 40 HB -0.04 -0.04 0.05 -0.04 1.89 1.81 1icwA1 ILE 40 HG12 -0.02 -0.05 -0.25 -0.04 1.49 1.13 1icwA1 ILE 40 HG13 -0.02 0.03 -0.11 -0.04 1.21 1.07 1icwA1 ILE 40 HG23 -0.06 0.01 -0.18 -0.04 0.93 0.65 1icwA1 ILE 40 HD13 -0.02 0.02 -0.19 -0.04 0.88 0.65 1icwA1 VAL 41 H -0.14 0.59 0.33 -0.55 8.24 8.46 1icwA1 VAL 41 HA -0.15 0.34 1.22 -0.75 4.13 4.79 1icwA1 VAL 41 HB -0.23 0.03 0.06 -0.04 2.12 1.94 1icwA1 VAL 41 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.62 1icwA1 VAL 41 HG23 -0.32 -0.00 -0.02 -0.04 0.95 0.57 1icwA1 LYS 42 H -0.13 0.66 0.33 -0.55 8.42 8.73 1icwA1 LYS 42 HA -0.11 0.26 1.12 -0.75 4.32 4.83 1icwA1 LYS 42 HB2 -0.06 -0.01 -0.03 -0.04 1.87 1.73 1icwA1 LYS 42 HB3 -0.05 -0.08 0.14 -0.04 1.79 1.76 1icwA1 LYS 42 HG2 -0.05 0.13 -0.24 -0.04 1.46 1.27 1icwA1 LYS 42 HG3 -0.06 0.04 -0.13 -0.04 1.46 1.28 1icwA1 LYS 42 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.51 1icwA1 LYS 42 HD3 -0.03 0.02 -0.08 -0.04 1.68 1.55 1icwA1 LYS 42 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.86 1icwA1 LYS 42 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1icwA1 LEU 43 H -0.11 0.83 0.26 -0.55 8.37 8.80 1icwA1 LEU 43 HA -0.00 0.28 0.82 -0.75 4.35 4.69 1icwA1 LEU 43 HB2 -0.08 -0.12 0.07 -0.04 1.64 1.47 1icwA1 LEU 43 HB3 0.03 -0.04 0.08 -0.04 1.64 1.67 1icwA1 LEU 43 HG -0.22 0.08 -0.16 -0.04 1.64 1.30 1icwA1 LEU 43 HD13 -0.13 -0.01 -0.10 -0.04 0.93 0.65 1icwA1 LEU 43 HD23 -0.10 0.00 -0.29 -0.04 0.89 0.46 1icwA1 SER 44 H 0.06 0.47 0.27 -0.55 8.46 8.72 1icwA1 SER 44 HA -0.01 0.12 0.45 -0.75 4.49 4.30 1icwA1 SER 44 HB2 0.00 0.01 0.14 -0.04 3.95 4.07 1icwA1 SER 44 HB3 0.09 0.15 0.15 -0.04 3.93 4.27 1icwA1 ASP 45 H -0.09 0.01 -0.38 -0.55 8.40 7.38 1icwA1 ASP 45 HA -0.09 0.22 0.76 -0.75 4.63 4.77 1icwA1 ASP 45 HB2 -0.09 0.04 0.15 -0.04 2.71 2.78 1icwA1 ASP 45 HB3 -0.17 0.02 0.04 -0.04 2.70 2.55 1icwA1 GLY 46 H -0.05 0.45 -0.40 -0.55 8.43 7.89 1icwA1 GLY 46 HA2 -0.04 0.06 0.25 -0.51 4.01 3.77 1icwA1 GLY 46 HA3 -0.04 0.11 0.38 -0.51 4.01 3.94 1icwA1 ARG 47 H -0.08 -0.06 -0.34 -0.55 8.46 7.42 1icwA1 ARG 47 HA -0.08 0.16 0.66 -0.75 4.34 4.33 1icwA1 ARG 47 HB2 -0.12 -0.11 -0.00 -0.04 1.90 1.62 1icwA1 ARG 47 HB3 -0.17 0.05 -0.09 -0.04 1.80 1.54 1icwA1 ARG 47 HG2 -0.06 0.05 -0.02 -0.04 1.67 1.59 1icwA1 ARG 47 HG3 -0.06 0.05 -0.11 -0.04 1.67 1.51 1icwA1 ARG 47 HD2 -0.10 0.01 -0.05 -0.04 3.22 3.04 1icwA1 ARG 47 HD3 -0.03 0.02 -0.03 -0.04 3.22 3.14 1icwA1 GLU 48 H -0.11 0.22 0.20 -0.55 8.60 8.37 1icwA1 GLU 48 HA -0.14 0.33 1.05 -0.75 4.29 4.78 1icwA1 GLU 48 HB2 -0.07 -0.04 0.15 -0.04 2.09 2.09 1icwA1 GLU 48 HB3 -0.08 0.01 -0.03 -0.04 1.99 1.85 1icwA1 GLU 48 HG2 -0.07 0.02 -0.13 -0.04 2.34 2.11 1icwA1 GLU 48 HG3 -0.06 0.05 -0.07 -0.04 2.34 2.23 1icwA1 LEU 49 H -0.22 0.60 0.32 -0.55 8.37 8.52 1icwA1 LEU 49 HA -0.20 0.17 1.03 -0.75 4.35 4.60 1icwA1 LEU 49 HB2 -0.37 -0.03 0.00 -0.04 1.64 1.21 1icwA1 LEU 49 HB3 -0.43 0.01 0.01 -0.04 1.64 1.18 1icwA1 LEU 49 HG -0.46 0.01 -0.22 -0.04 1.64 0.93 1icwA1 LEU 49 HD13 -0.92 0.00 -0.14 -0.04 0.93 -0.18 1icwA1 LEU 49 HD23 -0.85 0.03 -0.28 -0.04 0.89 -0.25 1icwA1 ALA 50 H 0.00 0.16 0.24 -0.55 8.40 8.26 1icwA1 ALA 50 HA -0.03 0.27 0.97 -0.75 4.34 4.79 1icwA1 ALA 50 HB3 0.01 0.03 0.18 -0.04 1.41 1.59 1icwA1 LEU 51 H -0.04 0.74 0.38 -0.55 8.37 8.91 1icwA1 LEU 51 HA 0.05 0.20 1.00 -0.75 4.35 4.84 1icwA1 LEU 51 HB2 -0.11 -0.01 -0.05 -0.04 1.64 1.42 1icwA1 LEU 51 HB3 -0.18 -0.03 0.01 -0.04 1.64 1.40 1icwA1 LEU 51 HG -0.06 0.05 -0.26 -0.04 1.64 1.32 1icwA1 LEU 51 HD13 -0.03 -0.01 -0.12 -0.04 0.93 0.73 1icwA1 LEU 51 HD23 0.17 0.03 -0.20 -0.04 0.89 0.85 1icwA1 ASP 52 H -0.04 0.17 0.13 -0.55 8.40 8.11 1icwA1 ASP 52 HA -0.04 0.20 0.55 -0.75 4.63 4.59 1icwA1 ASP 52 HB2 0.02 0.08 0.10 -0.04 2.71 2.87 1icwA1 ASP 52 HB3 -0.05 -0.06 0.20 -0.04 2.70 2.75 1icwA1 PRO 53 HA -0.11 0.08 0.28 -0.51 4.44 4.18 1icwA1 PRO 53 HB2 -0.04 0.03 -0.03 -0.04 2.28 2.20 1icwA1 PRO 53 HB3 -0.04 0.04 -0.00 -0.04 2.02 1.97 1icwA1 PRO 53 HG2 -0.03 -0.04 0.09 -0.04 2.03 2.01 1icwA1 PRO 53 HG3 -0.02 0.14 0.06 -0.04 2.03 2.16 1icwA1 PRO 53 HD2 -0.03 0.04 0.29 -0.04 3.68 3.93 1icwA1 PRO 53 HD3 -0.04 0.31 0.30 -0.04 3.65 4.18 1icwA1 LYS 54 H -0.05 0.06 -0.29 -0.55 8.42 7.59 1icwA1 LYS 54 HA -0.03 0.14 0.47 -0.75 4.32 4.15 1icwA1 LYS 54 HB2 -0.02 -0.03 -0.00 -0.04 1.87 1.79 1icwA1 LYS 54 HB3 -0.01 0.01 0.04 -0.04 1.79 1.80 1icwA1 LYS 54 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.36 1icwA1 LYS 54 HG3 -0.01 0.03 0.01 -0.04 1.46 1.45 1icwA1 LYS 54 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 1icwA1 LYS 54 HD3 -0.02 0.03 -0.10 -0.04 1.68 1.55 1icwA1 LYS 54 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1icwA1 LYS 54 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 1icwA1 GLU 55 H -0.11 0.27 -0.28 -0.55 8.60 7.93 1icwA1 GLU 55 HA -0.01 0.05 0.55 -0.75 4.29 4.13 1icwA1 GLU 55 HB2 -0.36 0.28 0.20 -0.04 2.09 2.17 1icwA1 GLU 55 HB3 -0.45 -0.16 0.02 -0.04 1.99 1.37 1icwA1 GLU 55 HG2 0.02 -0.03 0.03 -0.04 2.34 2.32 1icwA1 GLU 55 HG3 0.17 0.04 0.06 -0.04 2.34 2.57 1icwA1 ASN 56 H 0.04 0.18 0.22 -0.55 8.53 8.43 1icwA1 ASN 56 HA -0.02 0.14 0.34 -0.75 4.76 4.47 1icwA1 ASN 56 HB2 0.08 0.00 0.21 -0.04 2.88 3.13 1icwA1 ASN 56 HB3 0.10 0.02 -0.02 -0.04 2.79 2.84 1icwA1 ASN 56 HD21 0.02 0.04 0.02 -0.04 7.03 7.07 1icwA1 ASN 56 HD22 0.04 -0.04 -0.00 -0.04 7.74 7.70 1icwA1 TRP 57 H 0.25 0.10 -0.11 -0.55 7.97 7.67 1icwA1 TRP 57 HA 0.01 0.09 0.42 -0.75 4.62 4.39 1icwA1 TRP 57 HB2 -0.00 0.05 0.06 -0.04 3.23 3.30 1icwA1 TRP 57 HB3 0.00 0.01 0.09 -0.04 3.23 3.29 1icwA1 TRP 57 HD1 0.01 -0.05 0.04 -0.04 7.22 7.18 1icwA1 TRP 57 HE1 0.03 0.02 0.02 -0.04 10.20 10.22 1icwA1 TRP 57 HE3 -0.00 -0.03 -0.20 -0.04 7.59 7.32 1icwA1 TRP 57 HZ2 0.08 0.04 0.04 -0.04 7.44 7.57 1icwA1 TRP 57 HZ3 0.10 0.00 -0.11 -0.04 7.13 7.09 1icwA1 TRP 57 HH2 0.32 0.07 -0.10 -0.04 7.19 7.44 1icwA1 VAL 58 H -0.87 0.17 -0.42 -0.55 8.24 6.57 1icwA1 VAL 58 HA -0.61 0.04 0.37 -0.75 4.13 3.17 1icwA1 VAL 58 HB -0.49 0.30 0.08 -0.04 2.12 1.96 1icwA1 VAL 58 HG13 -0.26 -0.02 -0.33 -0.04 0.97 0.33 1icwA1 VAL 58 HG23 -1.35 -0.05 -0.01 -0.04 0.95 -0.50 1icwA1 GLN 59 H -0.17 0.44 -0.12 -0.55 8.47 8.07 1icwA1 GLN 59 HA -0.06 0.02 0.33 -0.75 4.36 3.90 1icwA1 GLN 59 HB2 -0.03 0.09 0.14 -0.04 2.15 2.31 1icwA1 GLN 59 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.96 1icwA1 GLN 59 HG2 -0.06 -0.02 0.04 -0.04 2.40 2.32 1icwA1 GLN 59 HG3 -0.10 0.17 -0.02 -0.04 2.39 2.41 1icwA1 GLN 59 HE21 -0.02 -0.10 -0.01 -0.04 6.97 6.80 1icwA1 GLN 59 HE22 -0.05 0.55 0.16 -0.04 7.69 8.31 1icwA1 ARG 60 H 0.00 0.40 -0.22 -0.55 8.46 8.09 1icwA1 ARG 60 HA 0.03 0.03 0.37 -0.75 4.34 4.02 1icwA1 ARG 60 HB2 0.09 0.10 0.12 -0.04 1.90 2.17 1icwA1 ARG 60 HB3 0.06 -0.02 -0.01 -0.04 1.80 1.80 1icwA1 ARG 60 HG2 0.05 0.09 0.04 -0.04 1.67 1.81 1icwA1 ARG 60 HG3 0.06 -0.02 0.00 -0.04 1.67 1.67 1icwA1 ARG 60 HD2 0.03 0.00 -0.01 -0.04 3.22 3.20 1icwA1 ARG 60 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 1icwA1 VAL 61 H 0.04 0.45 -0.18 -0.55 8.24 8.00 1icwA1 VAL 61 HA 0.11 -0.01 0.39 -0.75 4.13 3.87 1icwA1 VAL 61 HB 0.03 0.12 0.21 -0.04 2.12 2.43 1icwA1 VAL 61 HG13 0.20 -0.01 -0.19 -0.04 0.97 0.92 1icwA1 VAL 61 HG23 0.25 0.01 0.03 -0.04 0.95 1.20 1icwA1 VAL 62 H 0.01 0.66 -0.11 -0.55 8.24 8.26 1icwA1 VAL 62 HA 0.10 0.01 0.40 -0.75 4.13 3.89 1icwA1 VAL 62 HB 0.00 0.14 0.10 -0.04 2.12 2.32 1icwA1 VAL 62 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.78 1icwA1 VAL 62 HG23 -0.03 0.02 -0.05 -0.04 0.95 0.85 1icwA1 GLU 63 H 0.04 0.59 -0.16 -0.55 8.60 8.53 1icwA1 GLU 63 HA 0.04 -0.00 0.42 -0.75 4.29 4.00 1icwA1 GLU 63 HB2 0.02 0.09 0.12 -0.04 2.09 2.28 1icwA1 GLU 63 HB3 0.03 0.09 0.18 -0.04 1.99 2.25 1icwA1 GLU 63 HG2 0.02 -0.02 -0.14 -0.04 2.34 2.16 1icwA1 GLU 63 HG3 0.02 -0.03 0.04 -0.04 2.34 2.32 1icwA1 LYS 64 H 0.07 0.73 -0.06 -0.55 8.42 8.61 1icwA1 LYS 64 HA 0.04 -0.00 0.41 -0.75 4.32 4.01 1icwA1 LYS 64 HB2 0.09 0.15 0.19 -0.04 1.87 2.25 1icwA1 LYS 64 HB3 0.09 -0.02 -0.05 -0.04 1.79 1.76 1icwA1 LYS 64 HG2 0.04 -0.03 0.03 -0.04 1.46 1.45 1icwA1 LYS 64 HG3 0.04 0.00 0.03 -0.04 1.46 1.49 1icwA1 LYS 64 HD2 0.04 -0.03 -0.02 -0.04 1.69 1.63 1icwA1 LYS 64 HD3 0.06 0.00 -0.05 -0.04 1.68 1.64 1icwA1 LYS 64 HE2 0.06 0.04 -0.06 -0.04 2.99 2.99 1icwA1 LYS 64 HE3 0.03 -0.01 -0.03 -0.04 2.99 2.94 1icwA1 PHE 65 H 0.22 0.47 -0.26 -0.55 8.34 8.22 1icwA1 PHE 65 HA 0.03 0.04 0.38 -0.75 4.62 4.31 1icwA1 PHE 65 HB2 0.05 0.02 0.07 -0.04 3.15 3.26 1icwA1 PHE 65 HB3 0.03 0.08 0.09 -0.04 3.06 3.23 1icwA1 PHE 65 HD2 0.03 0.01 -0.10 -0.04 7.28 7.18 1icwA1 PHE 65 HE2 0.03 0.08 -0.12 -0.04 7.38 7.32 1icwA1 PHE 65 HZ 0.02 0.14 -0.29 -0.04 7.32 7.15 1icwA1 LEU 66 H 0.08 0.43 -0.27 -0.55 8.37 8.06 1icwA1 LEU 66 HA -0.11 0.04 0.48 -0.75 4.35 4.00 1icwA1 LEU 66 HB2 0.03 0.18 0.23 -0.04 1.64 2.03 1icwA1 LEU 66 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1icwA1 LEU 66 HG 0.03 -0.03 0.01 -0.04 1.64 1.60 1icwA1 LEU 66 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1icwA1 LEU 66 HD23 0.11 0.05 -0.02 -0.04 0.89 0.99 1icwA1 LYS 67 H -0.01 0.53 -0.01 -0.55 8.42 8.37 1icwA1 LYS 67 HA -0.04 -0.01 0.35 -0.75 4.32 3.87 1icwA1 LYS 67 HB2 -0.01 0.13 0.14 -0.04 1.87 2.09 1icwA1 LYS 67 HB3 -0.02 -0.03 -0.01 -0.04 1.79 1.69 1icwA1 LYS 67 HG2 0.00 0.15 0.08 -0.04 1.46 1.65 1icwA1 LYS 67 HG3 0.00 -0.05 -0.00 -0.04 1.46 1.37 1icwA1 LYS 67 HD2 -0.01 0.00 0.00 -0.04 1.69 1.64 1icwA1 LYS 67 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 1icwA1 LYS 67 HE2 0.00 0.00 -0.01 -0.04 2.99 2.95 1icwA1 LYS 67 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1icwA1 ARG 68 H -0.08 0.47 -0.39 -0.55 8.46 7.91 1icwA1 ARG 68 HA -0.06 -0.02 0.32 -0.75 4.34 3.81 1icwA1 ARG 68 HB2 -0.03 0.03 0.08 -0.04 1.90 1.93 1icwA1 ARG 68 HB3 -0.26 0.22 0.13 -0.04 1.80 1.86 1icwA1 ARG 68 HG2 -0.11 0.03 -0.08 -0.04 1.67 1.46 1icwA1 ARG 68 HG3 -0.04 -0.06 0.03 -0.04 1.67 1.56 1icwA1 ARG 68 HD2 0.04 -0.07 -0.02 -0.04 3.22 3.12 1icwA1 ARG 68 HD3 0.09 -0.02 -0.05 -0.04 3.22 3.21 1icwA1 ALA 69 H -0.26 0.33 -0.41 -0.55 8.40 7.51 1icwA1 ALA 69 HA -0.20 -0.00 0.42 -0.75 4.34 3.80 1icwA1 ALA 69 HB3 -0.25 0.02 0.18 -0.04 1.41 1.32 1icwA1 GLU 70 H -0.08 0.51 0.04 -0.55 8.60 8.52 1icwA1 GLU 70 HA -0.05 0.12 0.66 -0.75 4.29 4.27 1icwA1 GLU 70 HB2 -0.03 -0.03 0.21 -0.04 2.09 2.20 1icwA1 GLU 70 HB3 -0.03 -0.05 0.09 -0.04 1.99 1.96 1icwA1 GLU 70 HG2 -0.05 0.18 0.05 -0.04 2.34 2.48 1icwA1 GLU 70 HG3 -0.03 -0.04 -0.01 -0.04 2.34 2.22 1icwA1 ASN 71 H -0.06 0.27 -0.74 -0.55 8.53 7.45 1icwA1 ASN 71 HA -0.02 0.14 0.87 -0.75 4.76 4.99 1icwA1 ASN 71 HB2 -0.04 0.18 0.00 -0.04 2.88 2.98 1icwA1 ASN 71 HB3 -0.02 -0.11 0.10 -0.04 2.79 2.72 1icwA1 ASN 71 HD21 -0.02 -0.12 -0.09 -0.04 7.03 6.75 1icwA1 ASN 71 HD22 -0.03 0.53 -0.08 -0.04 7.74 8.12 1icwA1 SER 72 H -0.05 0.31 -0.06 -0.55 8.46 8.11 1icwA1 SER 72 HA -0.03 0.06 0.24 -0.75 4.49 4.01 1icwA1 SER 72 HB2 -0.05 0.10 0.16 -0.04 3.95 4.12 1icwA1 SER 72 HB3 -0.04 0.09 0.17 -0.04 3.93 4.11