============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 14 1.040 5.408 -5.861 -1.349 -99.200 -91.000 TRP6 14 1.020 4.735 -4.204 -2.872 -99.200 -91.000 HIS 26 0.900 -3.102 10.035 -6.717 -99.200 -91.000 PHE 36 1.000 -0.339 7.828 -2.746 -99.200 -91.000 TRP 53 1.040 -7.593 0.033 -7.034 -99.200 -91.000 TRP6 53 1.020 -6.839 2.208 -6.572 -99.200 -91.000 TYR 54 0.840 -1.426 -4.882 -2.654 -99.200 -91.000 HIS 58 0.900 0.087 9.266 4.246 -99.200 -91.000 HIS 59 0.900 4.576 7.780 10.549 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6gA19 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.65 1x6gA19 GLY 1 HA3 0.00 -0.06 0.13 -0.51 4.01 3.57 1x6gA19 SER 2 H 0.00 0.25 0.14 -0.55 8.46 8.31 1x6gA19 SER 2 HA 0.00 0.02 0.41 -0.75 4.49 4.16 1x6gA19 SER 2 HB2 0.00 -0.09 0.16 -0.04 3.95 3.97 1x6gA19 SER 2 HB3 0.00 0.24 -0.06 -0.04 3.93 4.08 1x6gA19 SER 3 H 0.00 0.08 0.14 -0.55 8.46 8.14 1x6gA19 SER 3 HA 0.00 0.02 0.39 -0.75 4.49 4.15 1x6gA19 SER 3 HB2 0.00 -0.03 0.17 -0.04 3.95 4.05 1x6gA19 SER 3 HB3 0.00 0.10 -0.00 -0.04 3.93 3.99 1x6gA19 GLY 4 H 0.00 0.06 0.15 -0.55 8.43 8.10 1x6gA19 GLY 4 HA2 0.00 0.25 0.82 -0.51 4.01 4.57 1x6gA19 GLY 4 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1x6gA19 SER 5 H 0.00 0.21 0.06 -0.55 8.46 8.19 1x6gA19 SER 5 HA 0.00 0.21 1.00 -0.75 4.49 4.95 1x6gA19 SER 5 HB2 0.01 0.00 0.12 -0.04 3.95 4.04 1x6gA19 SER 5 HB3 0.01 0.01 0.15 -0.04 3.93 4.06 1x6gA19 SER 6 H 0.00 0.23 -0.09 -0.55 8.46 8.05 1x6gA19 SER 6 HA 0.00 0.25 0.99 -0.75 4.49 4.98 1x6gA19 SER 6 HB2 0.00 0.03 0.08 -0.04 3.95 4.02 1x6gA19 SER 6 HB3 0.00 -0.00 -0.03 -0.04 3.93 3.86 1x6gA19 GLY 7 H 0.00 0.34 -0.05 -0.55 8.43 8.18 1x6gA19 GLY 7 HA2 0.00 0.16 0.84 -0.51 4.01 4.50 1x6gA19 GLY 7 HA3 0.00 0.02 0.20 -0.51 4.01 3.72 1x6gA19 ARG 8 H 0.00 0.21 0.08 -0.55 8.46 8.20 1x6gA19 ARG 8 HA 0.00 0.22 1.05 -0.75 4.34 4.86 1x6gA19 ARG 8 HB2 0.00 -0.03 0.05 -0.04 1.90 1.87 1x6gA19 ARG 8 HB3 0.00 0.01 0.08 -0.04 1.80 1.85 1x6gA19 ARG 8 HG2 0.00 0.02 -0.02 -0.04 1.67 1.63 1x6gA19 ARG 8 HG3 0.00 0.06 -0.02 -0.04 1.67 1.67 1x6gA19 ARG 8 HD2 0.00 0.00 -0.05 -0.04 3.22 3.13 1x6gA19 ARG 8 HD3 0.00 -0.02 -0.03 -0.04 3.22 3.14 1x6gA19 MET 9 H 0.00 0.28 0.10 -0.55 8.47 8.31 1x6gA19 MET 9 HA 0.00 0.22 0.92 -0.75 4.52 4.91 1x6gA19 MET 9 HB2 0.00 -0.07 -0.10 -0.04 2.15 1.95 1x6gA19 MET 9 HB3 0.00 0.12 -0.09 -0.04 2.03 2.01 1x6gA19 MET 9 HG2 -0.00 0.11 0.06 -0.04 2.63 2.75 1x6gA19 MET 9 HG3 -0.00 -0.06 -0.11 -0.04 2.56 2.34 1x6gA19 MET 9 HE3 -0.00 -0.02 -0.03 -0.04 2.10 2.01 1x6gA19 PRO 10 HA 0.00 0.07 0.55 -0.51 4.44 4.55 1x6gA19 PRO 10 HB2 -0.01 0.10 -0.07 -0.04 2.28 2.26 1x6gA19 PRO 10 HB3 -0.00 0.02 0.07 -0.04 2.02 2.07 1x6gA19 PRO 10 HG2 -0.01 0.02 0.04 -0.04 2.03 2.04 1x6gA19 PRO 10 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1x6gA19 PRO 10 HD2 -0.00 0.08 0.20 -0.04 3.68 3.91 1x6gA19 PRO 10 HD3 -0.00 0.17 0.21 -0.04 3.65 3.98 1x6gA19 THR 11 H 0.00 0.11 0.16 -0.55 8.28 8.01 1x6gA19 THR 11 HA 0.01 0.04 0.59 -0.75 4.39 4.27 1x6gA19 THR 11 HB 0.02 0.01 0.09 -0.04 4.32 4.39 1x6gA19 THR 11 HG23 0.01 -0.01 0.07 -0.04 1.22 1.25 1x6gA19 ARG 12 H -0.01 0.05 0.17 -0.55 8.46 8.11 1x6gA19 ARG 12 HA -0.05 0.23 0.99 -0.75 4.34 4.76 1x6gA19 ARG 12 HB2 -0.03 0.01 0.12 -0.04 1.90 1.95 1x6gA19 ARG 12 HB3 -0.07 -0.03 0.00 -0.04 1.80 1.67 1x6gA19 ARG 12 HG2 -0.05 0.00 0.01 -0.04 1.67 1.59 1x6gA19 ARG 12 HG3 -0.03 0.04 -0.18 -0.04 1.67 1.46 1x6gA19 ARG 12 HD2 -0.03 -0.00 -0.02 -0.04 3.22 3.13 1x6gA19 ARG 12 HD3 -0.04 -0.03 -0.02 -0.04 3.22 3.09 1x6gA19 ARG 13 H -0.04 0.00 0.14 -0.55 8.46 8.01 1x6gA19 ARG 13 HA -0.33 0.15 0.57 -0.75 4.34 3.98 1x6gA19 ARG 13 HB2 0.03 -0.01 0.13 -0.04 1.90 2.01 1x6gA19 ARG 13 HB3 0.09 -0.01 0.18 -0.04 1.80 2.01 1x6gA19 ARG 13 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.66 1x6gA19 ARG 13 HG3 -0.21 0.04 -0.00 -0.04 1.67 1.46 1x6gA19 ARG 13 HD2 -0.03 -0.00 0.01 -0.04 3.22 3.16 1x6gA19 ARG 13 HD3 -0.04 -0.02 0.02 -0.04 3.22 3.14 1x6gA19 TRP 14 H -0.18 0.04 0.11 -0.55 7.97 7.39 1x6gA19 TRP 14 HA -0.01 0.12 0.42 -0.75 4.62 4.39 1x6gA19 TRP 14 HB2 -0.12 -0.04 0.02 -0.04 3.23 3.05 1x6gA19 TRP 14 HB3 -0.05 0.04 0.08 -0.04 3.23 3.26 1x6gA19 TRP 14 HD1 -0.05 0.05 -0.05 -0.04 7.22 7.13 1x6gA19 TRP 14 HE1 -0.06 0.01 -0.06 -0.04 10.20 10.05 1x6gA19 TRP 14 HE3 -0.62 -0.03 -0.05 -0.04 7.59 6.86 1x6gA19 TRP 14 HZ2 -0.09 -0.06 -0.10 -0.04 7.44 7.15 1x6gA19 TRP 14 HZ3 -0.38 0.03 -0.07 -0.04 7.13 6.67 1x6gA19 TRP 14 HH2 -0.15 0.31 -0.35 -0.04 7.19 6.97 1x6gA19 ALA 15 H 0.22 0.10 0.14 -0.55 8.40 8.31 1x6gA19 ALA 15 HA 0.14 0.21 0.86 -0.75 4.34 4.81 1x6gA19 ALA 15 HB3 0.08 0.03 0.01 -0.04 1.41 1.49 1x6gA19 PRO 16 HA 0.08 0.04 0.57 -0.51 4.44 4.62 1x6gA19 PRO 16 HB2 0.04 0.09 0.08 -0.04 2.28 2.45 1x6gA19 PRO 16 HB3 0.07 0.05 -0.04 -0.04 2.02 2.06 1x6gA19 PRO 16 HG2 0.04 0.04 0.15 -0.04 2.03 2.22 1x6gA19 PRO 16 HG3 0.05 -0.00 0.11 -0.04 2.03 2.16 1x6gA19 PRO 16 HD2 0.06 0.10 0.20 -0.04 3.68 4.00 1x6gA19 PRO 16 HD3 0.08 0.10 0.21 -0.04 3.65 4.01 1x6gA19 GLY 17 H 0.02 0.18 0.37 -0.55 8.43 8.46 1x6gA19 GLY 17 HA2 -0.00 -0.00 0.30 -0.51 4.01 3.79 1x6gA19 GLY 17 HA3 0.01 0.20 0.83 -0.51 4.01 4.53 1x6gA19 THR 18 H -0.00 0.27 0.08 -0.55 8.28 8.07 1x6gA19 THR 18 HA -0.07 0.14 0.69 -0.75 4.39 4.40 1x6gA19 THR 18 HB -0.03 0.13 0.16 -0.04 4.32 4.54 1x6gA19 THR 18 HG23 -0.22 0.02 -0.08 -0.04 1.22 0.90 1x6gA19 GLN 19 H -0.14 0.16 0.21 -0.55 8.47 8.15 1x6gA19 GLN 19 HA -0.17 0.37 0.86 -0.75 4.36 4.68 1x6gA19 GLN 19 HB2 -0.14 -0.01 0.21 -0.04 2.15 2.17 1x6gA19 GLN 19 HB3 -0.15 -0.02 0.03 -0.04 2.02 1.83 1x6gA19 GLN 19 HG2 -0.11 0.01 -0.15 -0.04 2.40 2.10 1x6gA19 GLN 19 HG3 -0.10 0.05 0.00 -0.04 2.39 2.30 1x6gA19 GLN 19 HE21 -0.13 -0.00 -0.09 -0.04 6.97 6.71 1x6gA19 GLN 19 HE22 -0.16 0.01 -0.04 -0.04 7.69 7.46 1x6gA19 CYS 20 H -0.27 0.55 0.43 -0.55 8.50 8.67 1x6gA19 CYS 20 HA -0.54 0.21 1.12 -0.75 4.58 4.61 1x6gA19 CYS 20 HB2 -0.42 -0.03 0.05 -0.04 2.97 2.54 1x6gA19 CYS 20 HB3 -0.64 -0.03 0.10 -0.04 2.97 2.36 1x6gA19 ILE 21 H -0.33 0.61 0.35 -0.55 8.25 8.33 1x6gA19 ILE 21 HA -0.18 0.54 1.07 -0.75 4.18 4.85 1x6gA19 ILE 21 HB -0.12 -0.03 -0.15 -0.04 1.89 1.54 1x6gA19 ILE 21 HG12 -0.18 -0.06 -0.15 -0.04 1.49 1.06 1x6gA19 ILE 21 HG13 -0.11 -0.02 -0.13 -0.04 1.21 0.91 1x6gA19 ILE 21 HG23 -0.07 0.01 -0.08 -0.04 0.93 0.75 1x6gA19 ILE 21 HD13 -0.15 0.06 -0.46 -0.04 0.88 0.29 1x6gA19 THR 22 H -0.12 -0.01 0.30 -0.55 8.28 7.91 1x6gA19 THR 22 HA -0.16 0.36 0.85 -0.75 4.39 4.69 1x6gA19 THR 22 HB 0.04 0.21 0.18 -0.04 4.32 4.72 1x6gA19 THR 22 HG23 -0.61 -0.00 0.02 -0.04 1.22 0.59 1x6gA19 LYS 23 H -0.02 0.33 0.08 -0.55 8.42 8.27 1x6gA19 LYS 23 HA 0.00 0.11 0.50 -0.75 4.32 4.17 1x6gA19 LYS 23 HB2 0.01 0.00 0.00 -0.04 1.87 1.84 1x6gA19 LYS 23 HB3 0.01 0.01 -0.02 -0.04 1.79 1.75 1x6gA19 LYS 23 HG2 0.01 -0.00 -0.11 -0.04 1.46 1.32 1x6gA19 LYS 23 HG3 -0.01 -0.03 -0.35 -0.04 1.46 1.03 1x6gA19 LYS 23 HD2 0.04 0.24 -0.43 -0.04 1.69 1.49 1x6gA19 LYS 23 HD3 0.01 -0.08 -0.26 -0.04 1.68 1.30 1x6gA19 LYS 23 HE2 0.01 -0.03 -0.08 -0.04 2.99 2.86 1x6gA19 LYS 23 HE3 0.03 -0.01 -0.07 -0.04 2.99 2.91 1x6gA19 CYS 24 H 0.10 0.13 -0.01 -0.55 8.50 8.17 1x6gA19 CYS 24 HA 0.07 0.21 0.75 -0.75 4.58 4.86 1x6gA19 CYS 24 HB2 0.07 -0.01 -0.05 -0.04 2.97 2.95 1x6gA19 CYS 24 HB3 0.07 -0.00 0.12 -0.04 2.97 3.11 1x6gA19 GLU 25 H 0.09 0.19 0.11 -0.55 8.60 8.44 1x6gA19 GLU 25 HA 0.21 0.19 0.49 -0.75 4.29 4.43 1x6gA19 GLU 25 HB2 0.06 0.04 0.12 -0.04 2.09 2.27 1x6gA19 GLU 25 HB3 0.08 -0.09 0.04 -0.04 1.99 1.98 1x6gA19 GLU 25 HG2 0.05 -0.00 0.10 -0.04 2.34 2.45 1x6gA19 GLU 25 HG3 0.02 0.02 -0.09 -0.04 2.34 2.25 1x6gA19 HIS 26 H -0.19 0.87 0.18 -0.55 8.41 8.72 1x6gA19 HIS 26 HA -0.22 0.12 0.94 -0.75 4.63 4.71 1x6gA19 HIS 26 HB2 -1.43 -0.01 -0.14 -0.04 3.26 1.64 1x6gA19 HIS 26 HB3 -1.19 -0.09 0.15 -0.04 3.20 2.02 1x6gA19 HIS 26 HD2 -0.07 0.10 -0.00 -0.04 6.97 6.96 1x6gA19 HIS 26 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1x6gA19 THR 27 H -0.16 0.13 0.08 -0.55 8.28 7.78 1x6gA19 THR 27 HA -0.13 0.15 0.76 -0.75 4.39 4.42 1x6gA19 THR 27 HB -0.07 0.04 0.03 -0.04 4.32 4.27 1x6gA19 THR 27 HG23 -0.04 0.01 -0.09 -0.04 1.22 1.05 1x6gA19 ARG 28 H -0.34 0.02 -0.01 -0.55 8.46 7.58 1x6gA19 ARG 28 HA -0.17 0.29 0.98 -0.75 4.34 4.68 1x6gA19 ARG 28 HB2 -0.14 -0.07 0.16 -0.04 1.90 1.80 1x6gA19 ARG 28 HB3 -0.11 0.09 0.05 -0.04 1.80 1.79 1x6gA19 ARG 28 HG2 -0.10 0.02 -0.49 -0.04 1.67 1.05 1x6gA19 ARG 28 HG3 -0.07 -0.04 -0.07 -0.04 1.67 1.44 1x6gA19 ARG 28 HD2 -0.05 -0.04 -0.02 -0.04 3.22 3.07 1x6gA19 ARG 28 HD3 -0.07 0.07 0.01 -0.04 3.22 3.19 1x6gA19 PRO 29 HA -0.24 0.04 0.45 -0.51 4.44 4.18 1x6gA19 PRO 29 HB2 0.09 -0.07 -0.18 -0.04 2.28 2.09 1x6gA19 PRO 29 HB3 0.18 0.16 -0.03 -0.04 2.02 2.29 1x6gA19 PRO 29 HG2 -0.02 0.16 -0.33 -0.04 2.03 1.79 1x6gA19 PRO 29 HG3 -0.04 -0.06 -0.89 -0.04 2.03 1.00 1x6gA19 PRO 29 HD2 -0.12 0.12 0.06 -0.04 3.68 3.70 1x6gA19 PRO 29 HD3 -0.21 0.16 -0.40 -0.04 3.65 3.16 1x6gA19 LYS 30 H 0.19 0.05 0.08 -0.55 8.42 8.18 1x6gA19 LYS 30 HA 0.04 0.13 0.35 -0.75 4.32 4.09 1x6gA19 LYS 30 HB2 0.14 -0.05 0.08 -0.04 1.87 2.00 1x6gA19 LYS 30 HB3 0.00 0.06 -0.09 -0.04 1.79 1.73 1x6gA19 LYS 30 HG2 0.07 0.04 0.07 -0.04 1.46 1.60 1x6gA19 LYS 30 HG3 0.16 -0.03 0.02 -0.04 1.46 1.57 1x6gA19 LYS 30 HD2 0.01 0.03 -0.02 -0.04 1.69 1.66 1x6gA19 LYS 30 HD3 0.05 0.00 0.02 -0.04 1.68 1.71 1x6gA19 LYS 30 HE2 0.13 -0.01 -0.00 -0.04 2.99 3.07 1x6gA19 LYS 30 HE3 0.25 -0.02 -0.01 -0.04 2.99 3.17 1x6gA19 PRO 31 HA -0.02 0.10 0.55 -0.51 4.44 4.57 1x6gA19 PRO 31 HB2 -0.02 0.03 0.14 -0.04 2.28 2.39 1x6gA19 PRO 31 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 1x6gA19 PRO 31 HG2 -0.01 0.03 0.12 -0.04 2.03 2.13 1x6gA19 PRO 31 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1x6gA19 PRO 31 HD2 -0.00 0.08 0.12 -0.04 3.68 3.84 1x6gA19 PRO 31 HD3 0.02 0.12 0.18 -0.04 3.65 3.93 1x6gA19 GLY 32 H -0.02 0.26 0.28 -0.55 8.43 8.40 1x6gA19 GLY 32 HA2 -0.03 0.01 0.29 -0.51 4.01 3.77 1x6gA19 GLY 32 HA3 -0.05 0.17 0.85 -0.51 4.01 4.47 1x6gA19 GLU 33 H -0.01 0.30 0.06 -0.55 8.60 8.40 1x6gA19 GLU 33 HA -0.02 0.12 1.00 -0.75 4.29 4.65 1x6gA19 GLU 33 HB2 0.06 -0.01 -0.04 -0.04 2.09 2.06 1x6gA19 GLU 33 HB3 0.17 0.11 0.13 -0.04 1.99 2.36 1x6gA19 GLU 33 HG2 -0.24 0.02 0.03 -0.04 2.34 2.12 1x6gA19 GLU 33 HG3 -0.19 -0.00 -0.41 -0.04 2.34 1.70 1x6gA19 LEU 34 H 0.17 0.16 0.14 -0.55 8.37 8.29 1x6gA19 LEU 34 HA 0.07 0.20 0.77 -0.75 4.35 4.63 1x6gA19 LEU 34 HB2 0.11 0.02 -0.15 -0.04 1.64 1.59 1x6gA19 LEU 34 HB3 0.20 -0.06 -0.06 -0.04 1.64 1.69 1x6gA19 LEU 34 HG 0.32 0.17 -0.35 -0.04 1.64 1.75 1x6gA19 LEU 34 HD13 0.05 0.04 0.02 -0.04 0.93 1.00 1x6gA19 LEU 34 HD23 0.26 -0.03 -0.17 -0.04 0.89 0.91 1x6gA19 ALA 35 H 0.04 0.12 0.16 -0.55 8.40 8.18 1x6gA19 ALA 35 HA -0.11 0.16 0.86 -0.75 4.34 4.50 1x6gA19 ALA 35 HB3 -0.10 0.03 0.00 -0.04 1.41 1.30 1x6gA19 PHE 36 H -0.38 0.77 0.41 -0.55 8.34 8.58 1x6gA19 PHE 36 HA 0.13 0.04 0.50 -0.75 4.62 4.53 1x6gA19 PHE 36 HB2 0.27 -0.04 0.13 -0.04 3.15 3.47 1x6gA19 PHE 36 HB3 0.38 0.11 -0.14 -0.04 3.06 3.37 1x6gA19 PHE 36 HD2 0.15 0.13 -0.40 -0.04 7.28 7.13 1x6gA19 PHE 36 HE2 0.11 0.06 -0.13 -0.04 7.38 7.37 1x6gA19 PHE 36 HZ -0.07 -0.03 -0.06 -0.04 7.32 7.12 1x6gA19 ARG 37 H 0.40 0.11 0.12 -0.55 8.46 8.54 1x6gA19 ARG 37 HA 0.13 0.13 0.97 -0.75 4.34 4.82 1x6gA19 ARG 37 HB2 0.15 0.01 -0.05 -0.04 1.90 1.97 1x6gA19 ARG 37 HB3 0.10 0.01 0.06 -0.04 1.80 1.92 1x6gA19 ARG 37 HG2 0.08 -0.01 -0.30 -0.04 1.67 1.39 1x6gA19 ARG 37 HG3 0.07 0.04 -0.06 -0.04 1.67 1.68 1x6gA19 ARG 37 HD2 0.04 0.04 -0.01 -0.04 3.22 3.25 1x6gA19 ARG 37 HD3 0.05 -0.06 0.02 -0.04 3.22 3.19 1x6gA19 LYS 38 H 0.10 0.14 0.02 -0.55 8.42 8.13 1x6gA19 LYS 38 HA 0.13 0.25 0.29 -0.75 4.32 4.24 1x6gA19 LYS 38 HB2 0.08 -0.13 -0.22 -0.04 1.87 1.56 1x6gA19 LYS 38 HB3 0.06 0.00 0.06 -0.04 1.79 1.87 1x6gA19 LYS 38 HG2 0.04 0.08 -0.34 -0.04 1.46 1.20 1x6gA19 LYS 38 HG3 0.05 0.09 -0.40 -0.04 1.46 1.16 1x6gA19 LYS 38 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.59 1x6gA19 LYS 38 HD3 0.03 -0.01 -0.08 -0.04 1.68 1.58 1x6gA19 LYS 38 HE2 0.03 0.09 0.12 -0.04 2.99 3.19 1x6gA19 LYS 38 HE3 0.02 -0.07 0.03 -0.04 2.99 2.93 1x6gA19 GLY 39 H 0.04 0.19 0.20 -0.55 8.43 8.31 1x6gA19 GLY 39 HA2 -0.02 0.05 0.31 -0.51 4.01 3.83 1x6gA19 GLY 39 HA3 0.01 0.15 0.68 -0.51 4.01 4.34 1x6gA19 ASP 40 H -0.02 0.02 0.21 -0.55 8.40 8.06 1x6gA19 ASP 40 HA -0.03 0.21 0.91 -0.75 4.63 4.97 1x6gA19 ASP 40 HB2 0.05 0.12 0.13 -0.04 2.71 2.97 1x6gA19 ASP 40 HB3 -0.21 0.06 -0.08 -0.04 2.70 2.43 1x6gA19 VAL 41 H -0.09 0.11 0.20 -0.55 8.24 7.91 1x6gA19 VAL 41 HA -0.15 0.32 0.83 -0.75 4.13 4.37 1x6gA19 VAL 41 HB -0.08 -0.06 0.17 -0.04 2.12 2.11 1x6gA19 VAL 41 HG13 -0.14 0.02 -0.08 -0.04 0.97 0.72 1x6gA19 VAL 41 HG23 -0.09 0.02 -0.10 -0.04 0.95 0.75 1x6gA19 VAL 42 H -0.18 0.48 0.37 -0.55 8.24 8.36 1x6gA19 VAL 42 HA -0.10 0.30 0.92 -0.75 4.13 4.50 1x6gA19 VAL 42 HB -0.07 -0.09 -0.12 -0.04 2.12 1.79 1x6gA19 VAL 42 HG13 -0.20 0.01 -0.30 -0.04 0.97 0.43 1x6gA19 VAL 42 HG23 -0.20 0.06 -0.07 -0.04 0.95 0.70 1x6gA19 THR 43 H -0.03 0.33 0.27 -0.55 8.28 8.29 1x6gA19 THR 43 HA -0.07 0.32 0.77 -0.75 4.39 4.65 1x6gA19 THR 43 HB -0.01 -0.00 0.10 -0.04 4.32 4.36 1x6gA19 THR 43 HG23 -0.01 0.02 -0.19 -0.04 1.22 1.00 1x6gA19 ILE 44 H -0.03 0.46 0.21 -0.55 8.25 8.34 1x6gA19 ILE 44 HA 0.07 0.07 0.42 -0.75 4.18 3.99 1x6gA19 ILE 44 HB 0.05 -0.19 0.44 -0.04 1.89 2.15 1x6gA19 ILE 44 HG12 -0.09 0.33 0.15 -0.04 1.49 1.84 1x6gA19 ILE 44 HG13 0.05 -0.01 -0.04 -0.04 1.21 1.17 1x6gA19 ILE 44 HG23 0.22 -0.00 -0.50 -0.04 0.93 0.61 1x6gA19 ILE 44 HD13 0.02 -0.02 -0.19 -0.04 0.88 0.66 1x6gA19 LEU 45 H 0.07 0.54 0.57 -0.55 8.37 9.01 1x6gA19 LEU 45 HA 0.04 0.04 0.50 -0.75 4.35 4.18 1x6gA19 LEU 45 HB2 0.06 0.03 0.02 -0.04 1.64 1.72 1x6gA19 LEU 45 HB3 0.04 -0.02 -0.03 -0.04 1.64 1.58 1x6gA19 LEU 45 HG 0.05 0.03 -0.10 -0.04 1.64 1.58 1x6gA19 LEU 45 HD13 0.05 0.02 -0.33 -0.04 0.93 0.63 1x6gA19 LEU 45 HD23 0.03 -0.01 -0.11 -0.04 0.89 0.76 1x6gA19 GLU 46 H 0.08 0.36 0.18 -0.55 8.60 8.68 1x6gA19 GLU 46 HA 0.05 0.14 0.84 -0.75 4.29 4.57 1x6gA19 GLU 46 HB2 0.03 0.02 -0.15 -0.04 2.09 1.95 1x6gA19 GLU 46 HB3 0.03 -0.04 0.06 -0.04 1.99 2.00 1x6gA19 GLU 46 HG2 0.01 0.00 -0.13 -0.04 2.34 2.18 1x6gA19 GLU 46 HG3 0.02 0.06 0.03 -0.04 2.34 2.41 1x6gA19 ALA 47 H 0.06 0.13 0.09 -0.55 8.40 8.13 1x6gA19 ALA 47 HA -0.07 0.09 0.72 -0.75 4.34 4.32 1x6gA19 ALA 47 HB3 0.10 -0.01 0.02 -0.04 1.41 1.49 1x6gA19 CYS 48 H -0.37 0.08 0.21 -0.55 8.50 7.87 1x6gA19 CYS 48 HA -0.13 -0.05 0.32 -0.75 4.58 3.97 1x6gA19 CYS 48 HB2 -0.04 -0.00 -0.35 -0.04 2.97 2.53 1x6gA19 CYS 48 HB3 -0.03 0.09 0.24 -0.04 2.97 3.23 1x6gA19 GLU 49 H -0.02 -0.00 0.03 -0.55 8.60 8.06 1x6gA19 GLU 49 HA -0.00 -0.10 0.36 -0.75 4.29 3.80 1x6gA19 GLU 49 HB2 -0.01 0.04 -0.52 -0.04 2.09 1.56 1x6gA19 GLU 49 HB3 -0.00 0.08 0.10 -0.04 1.99 2.13 1x6gA19 GLU 49 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.23 1x6gA19 GLU 49 HG3 -0.01 -0.08 0.04 -0.04 2.34 2.25 1x6gA19 ASN 50 H 0.02 0.04 0.04 -0.55 8.53 8.08 1x6gA19 ASN 50 HA 0.08 -0.05 0.34 -0.75 4.76 4.38 1x6gA19 ASN 50 HB2 0.05 0.19 -0.42 -0.04 2.88 2.67 1x6gA19 ASN 50 HB3 0.24 0.06 -0.11 -0.04 2.79 2.94 1x6gA19 ASN 50 HD21 -0.04 -0.10 -0.16 -0.04 7.03 6.69 1x6gA19 ASN 50 HD22 -0.08 0.02 -0.05 -0.04 7.74 7.59 1x6gA19 LYS 51 H 0.11 0.06 0.04 -0.55 8.42 8.08 1x6gA19 LYS 51 HA 0.05 -0.04 0.31 -0.75 4.32 3.89 1x6gA19 LYS 51 HB2 0.09 0.03 0.10 -0.04 1.87 2.05 1x6gA19 LYS 51 HB3 0.04 0.03 0.02 -0.04 1.79 1.83 1x6gA19 LYS 51 HG2 0.03 0.02 0.03 -0.04 1.46 1.49 1x6gA19 LYS 51 HG3 0.05 -0.09 0.08 -0.04 1.46 1.45 1x6gA19 LYS 51 HD2 0.03 0.03 0.02 -0.04 1.69 1.73 1x6gA19 LYS 51 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1x6gA19 LYS 51 HE2 0.03 0.03 0.02 -0.04 2.99 3.03 1x6gA19 LYS 51 HE3 0.04 -0.05 0.05 -0.04 2.99 2.99 1x6gA19 SER 52 H 0.02 0.05 0.18 -0.55 8.46 8.16 1x6gA19 SER 52 HA -0.03 -0.05 0.40 -0.75 4.49 4.05 1x6gA19 SER 52 HB2 -0.08 0.14 -0.36 -0.04 3.95 3.60 1x6gA19 SER 52 HB3 -0.36 -0.05 0.30 -0.04 3.93 3.78 1x6gA19 TRP 53 H 0.06 0.20 0.13 -0.55 7.97 7.82 1x6gA19 TRP 53 HA 0.12 0.07 0.64 -0.75 4.62 4.70 1x6gA19 TRP 53 HB2 -0.00 0.35 -0.10 -0.04 3.23 3.43 1x6gA19 TRP 53 HB3 0.03 -0.08 -0.09 -0.04 3.23 3.06 1x6gA19 TRP 53 HD1 0.02 0.01 -0.52 -0.04 7.22 6.69 1x6gA19 TRP 53 HE1 0.03 -0.08 -0.04 -0.04 10.20 10.08 1x6gA19 TRP 53 HE3 0.10 0.04 -0.70 -0.04 7.59 6.99 1x6gA19 TRP 53 HZ2 0.06 -0.02 -0.03 -0.04 7.44 7.40 1x6gA19 TRP 53 HZ3 0.13 0.09 -0.22 -0.04 7.13 7.10 1x6gA19 TRP 53 HH2 0.10 -0.05 -0.03 -0.04 7.19 7.16 1x6gA19 TYR 54 H 0.48 0.94 0.33 -0.55 8.29 9.49 1x6gA19 TYR 54 HA 0.16 0.27 1.02 -0.75 4.56 5.25 1x6gA19 TYR 54 HB2 0.13 -0.01 -0.07 -0.04 3.06 3.07 1x6gA19 TYR 54 HB3 0.12 0.00 -0.17 -0.04 2.98 2.89 1x6gA19 TYR 54 HD2 0.12 -0.06 -0.16 -0.04 7.15 7.00 1x6gA19 TYR 54 HE2 0.08 0.02 -0.02 -0.04 6.85 6.89 1x6gA19 ARG 55 H 0.14 0.49 0.22 -0.55 8.46 8.76 1x6gA19 ARG 55 HA 0.15 0.22 0.89 -0.75 4.34 4.85 1x6gA19 ARG 55 HB2 0.07 0.07 0.10 -0.04 1.90 2.10 1x6gA19 ARG 55 HB3 0.08 -0.14 0.30 -0.04 1.80 2.00 1x6gA19 ARG 55 HG2 0.06 -0.07 -0.10 -0.04 1.67 1.52 1x6gA19 ARG 55 HG3 0.08 0.17 -0.04 -0.04 1.67 1.83 1x6gA19 ARG 55 HD2 0.03 -0.02 -0.14 -0.04 3.22 3.06 1x6gA19 ARG 55 HD3 0.03 -0.00 -0.06 -0.04 3.22 3.14 1x6gA19 VAL 56 H 0.12 0.37 0.32 -0.55 8.24 8.50 1x6gA19 VAL 56 HA 0.06 0.17 1.07 -0.75 4.13 4.68 1x6gA19 VAL 56 HB -0.01 -0.07 -0.24 -0.04 2.12 1.76 1x6gA19 VAL 56 HG13 0.06 0.02 -0.42 -0.04 0.97 0.59 1x6gA19 VAL 56 HG23 0.02 0.01 -0.25 -0.04 0.95 0.68 1x6gA19 LYS 57 H 0.02 0.20 0.26 -0.55 8.42 8.34 1x6gA19 LYS 57 HA 0.08 0.31 1.13 -0.75 4.32 5.09 1x6gA19 LYS 57 HB2 0.05 0.02 -0.07 -0.04 1.87 1.82 1x6gA19 LYS 57 HB3 0.03 -0.09 0.12 -0.04 1.79 1.81 1x6gA19 LYS 57 HG2 0.08 0.12 -0.19 -0.04 1.46 1.43 1x6gA19 LYS 57 HG3 0.05 0.03 -0.12 -0.04 1.46 1.38 1x6gA19 LYS 57 HD2 0.04 -0.03 -0.08 -0.04 1.69 1.58 1x6gA19 LYS 57 HD3 0.05 -0.14 -0.21 -0.04 1.68 1.34 1x6gA19 LYS 57 HE2 0.08 -0.05 -0.06 -0.04 2.99 2.92 1x6gA19 LYS 57 HE3 0.08 0.17 -0.12 -0.04 2.99 3.08 1x6gA19 HIS 58 H 0.18 0.47 0.17 -0.55 8.41 8.69 1x6gA19 HIS 58 HA 0.05 0.11 0.60 -0.75 4.63 4.64 1x6gA19 HIS 58 HB2 0.08 0.10 0.11 -0.04 3.26 3.51 1x6gA19 HIS 58 HB3 0.05 -0.31 0.18 -0.04 3.20 3.08 1x6gA19 HIS 58 HD2 0.19 0.08 -0.00 -0.04 6.97 7.19 1x6gA19 HIS 58 HE1 0.06 0.04 0.08 -0.04 7.75 7.88 1x6gA19 HIS 59 H -0.06 0.37 0.35 -0.55 8.41 8.53 1x6gA19 HIS 59 HA 0.01 0.13 0.39 -0.75 4.63 4.41 1x6gA19 HIS 59 HB2 -0.06 0.04 0.13 -0.04 3.26 3.33 1x6gA19 HIS 59 HB3 -0.08 -0.08 0.27 -0.04 3.20 3.26 1x6gA19 HIS 59 HD2 0.00 0.02 0.01 -0.04 6.97 6.95 1x6gA19 HIS 59 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 1x6gA19 THR 60 H 0.06 0.01 0.05 -0.55 8.28 7.85 1x6gA19 THR 60 HA -0.22 0.14 0.41 -0.75 4.39 3.97 1x6gA19 THR 60 HB 0.30 -0.14 0.16 -0.04 4.32 4.59 1x6gA19 THR 60 HG23 0.02 0.03 -0.10 -0.04 1.22 1.13 1x6gA19 SER 61 H 0.48 -0.05 -0.09 -0.55 8.46 8.25 1x6gA19 SER 61 HA -0.04 0.08 0.35 -0.75 4.49 4.13 1x6gA19 SER 61 HB2 -0.48 -0.07 0.15 -0.04 3.95 3.50 1x6gA19 SER 61 HB3 -0.04 -0.17 0.04 -0.04 3.93 3.73 1x6gA19 GLY 62 H 0.16 0.15 -0.14 -0.55 8.43 8.05 1x6gA19 GLY 62 HA2 0.07 0.17 0.33 -0.51 4.01 4.07 1x6gA19 GLY 62 HA3 0.04 0.13 0.65 -0.51 4.01 4.31 1x6gA19 GLN 63 H 0.08 -0.13 -0.07 -0.55 8.47 7.80 1x6gA19 GLN 63 HA 0.04 0.27 0.76 -0.75 4.36 4.67 1x6gA19 GLN 63 HB2 0.04 -0.07 -0.03 -0.04 2.15 2.05 1x6gA19 GLN 63 HB3 0.03 0.01 0.09 -0.04 2.02 2.11 1x6gA19 GLN 63 HG2 0.01 0.10 -0.14 -0.04 2.40 2.33 1x6gA19 GLN 63 HG3 0.01 -0.07 -0.28 -0.04 2.39 2.00 1x6gA19 GLN 63 HE21 -0.02 0.01 -0.00 -0.04 6.97 6.92 1x6gA19 GLN 63 HE22 0.00 0.03 -0.02 -0.04 7.69 7.66 1x6gA19 GLU 64 H 0.04 0.23 0.12 -0.55 8.60 8.45 1x6gA19 GLU 64 HA 0.08 0.23 1.07 -0.75 4.29 4.92 1x6gA19 GLU 64 HB2 0.04 -0.03 0.11 -0.04 2.09 2.17 1x6gA19 GLU 64 HB3 0.05 0.04 0.00 -0.04 1.99 2.03 1x6gA19 GLU 64 HG2 0.05 0.03 -0.08 -0.04 2.34 2.30 1x6gA19 GLU 64 HG3 0.05 -0.03 -0.69 -0.04 2.34 1.63 1x6gA19 GLY 65 H 0.11 0.32 0.20 -0.55 8.43 8.52 1x6gA19 GLY 65 HA2 0.05 0.25 0.76 -0.51 4.01 4.55 1x6gA19 GLY 65 HA3 0.10 -0.07 0.25 -0.51 4.01 3.78 1x6gA19 LEU 66 H 0.04 0.18 0.20 -0.55 8.37 8.23 1x6gA19 LEU 66 HA 0.18 0.16 0.67 -0.75 4.35 4.61 1x6gA19 LEU 66 HB2 -0.27 -0.01 0.11 -0.04 1.64 1.42 1x6gA19 LEU 66 HB3 -0.00 0.05 -0.09 -0.04 1.64 1.55 1x6gA19 LEU 66 HG -0.04 -0.05 -0.10 -0.04 1.64 1.41 1x6gA19 LEU 66 HD13 -0.26 0.02 -0.06 -0.04 0.93 0.59 1x6gA19 LEU 66 HD23 0.05 0.02 -0.18 -0.04 0.89 0.74 1x6gA19 LEU 67 H 0.38 0.95 0.35 -0.55 8.37 9.50 1x6gA19 LEU 67 HA 0.48 0.15 0.87 -0.75 4.35 5.09 1x6gA19 LEU 67 HB2 0.16 0.10 0.06 -0.04 1.64 1.92 1x6gA19 LEU 67 HB3 0.10 -0.02 -0.17 -0.04 1.64 1.50 1x6gA19 LEU 67 HG 0.11 0.01 -0.15 -0.04 1.64 1.57 1x6gA19 LEU 67 HD13 -0.24 -0.01 -0.18 -0.04 0.93 0.46 1x6gA19 LEU 67 HD23 -0.35 0.01 -0.08 -0.04 0.89 0.44 1x6gA19 ALA 68 H 0.10 0.17 0.06 -0.55 8.40 8.18 1x6gA19 ALA 68 HA -1.21 0.23 0.45 -0.75 4.34 3.06 1x6gA19 ALA 68 HB3 -0.46 0.02 -0.02 -0.04 1.41 0.91 1x6gA19 ALA 69 H -0.26 0.32 -0.27 -0.55 8.40 7.64 1x6gA19 ALA 69 HA 0.23 0.07 0.22 -0.75 4.34 4.10 1x6gA19 ALA 69 HB3 0.20 0.00 0.00 -0.04 1.41 1.57 1x6gA19 GLY 70 H -0.19 0.09 -0.48 -0.55 8.43 7.30 1x6gA19 GLY 70 HA2 -0.04 0.17 0.60 -0.51 4.01 4.22 1x6gA19 GLY 70 HA3 -0.09 0.02 0.30 -0.51 4.01 3.72 1x6gA19 ALA 71 H -0.04 0.38 -0.62 -0.55 8.40 7.57 1x6gA19 ALA 71 HA -0.02 0.09 0.59 -0.75 4.34 4.24 1x6gA19 ALA 71 HB3 -0.04 -0.02 0.03 -0.04 1.41 1.34 1x6gA19 LEU 72 H 0.04 0.28 0.12 -0.55 8.37 8.26 1x6gA19 LEU 72 HA -0.14 0.32 1.00 -0.75 4.35 4.78 1x6gA19 LEU 72 HB2 0.14 0.03 0.01 -0.04 1.64 1.78 1x6gA19 LEU 72 HB3 -0.33 -0.02 0.03 -0.04 1.64 1.27 1x6gA19 LEU 72 HG -0.08 0.00 -0.60 -0.04 1.64 0.92 1x6gA19 LEU 72 HD13 -0.03 -0.02 -0.29 -0.04 0.93 0.56 1x6gA19 LEU 72 HD23 -0.25 0.01 -0.21 -0.04 0.89 0.41 1x6gA19 ARG 73 H -0.27 0.47 0.38 -0.55 8.46 8.49 1x6gA19 ARG 73 HA 0.21 0.19 0.77 -0.75 4.34 4.75 1x6gA19 ARG 73 HB2 0.01 -0.02 0.04 -0.04 1.90 1.89 1x6gA19 ARG 73 HB3 0.02 0.05 -0.23 -0.04 1.80 1.60 1x6gA19 ARG 73 HG2 -0.05 0.03 -0.46 -0.04 1.67 1.15 1x6gA19 ARG 73 HG3 -0.14 -0.07 -0.12 -0.04 1.67 1.30 1x6gA19 ARG 73 HD2 -0.09 -0.06 -0.67 -0.04 3.22 2.36 1x6gA19 ARG 73 HD3 -0.03 0.06 -0.21 -0.04 3.22 2.99 1x6gA19 GLU 74 H 0.06 0.19 0.11 -0.55 8.60 8.41 1x6gA19 GLU 74 HA -0.39 0.15 0.85 -0.75 4.29 4.14 1x6gA19 GLU 74 HB2 0.23 -0.04 0.10 -0.04 2.09 2.35 1x6gA19 GLU 74 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 1x6gA19 GLU 74 HG2 -0.12 0.11 0.04 -0.04 2.34 2.33 1x6gA19 GLU 74 HG3 0.01 -0.05 0.02 -0.04 2.34 2.28 1x6gA19 ARG 75 H -0.23 0.28 0.23 -0.55 8.46 8.19 1x6gA19 ARG 75 HA -0.10 -0.08 0.25 -0.75 4.34 3.65 1x6gA19 ARG 75 HB2 -0.16 0.02 -0.01 -0.04 1.90 1.71 1x6gA19 ARG 75 HB3 -0.11 0.02 0.07 -0.04 1.80 1.73 1x6gA19 ARG 75 HG2 -0.07 0.13 -0.25 -0.04 1.67 1.44 1x6gA19 ARG 75 HG3 -0.09 -0.06 -0.10 -0.04 1.67 1.38 1x6gA19 ARG 75 HD2 -0.10 -0.06 -0.10 -0.04 3.22 2.92 1x6gA19 ARG 75 HD3 -0.09 -0.00 -0.07 -0.04 3.22 3.01 1x6gA19 SER 76 H -0.05 -0.06 0.18 -0.55 8.46 7.98 1x6gA19 SER 76 HA -0.03 0.20 0.92 -0.75 4.49 4.83 1x6gA19 SER 76 HB2 -0.02 -0.10 0.13 -0.04 3.95 3.92 1x6gA19 SER 76 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.85 1x6gA19 GLY 77 H -0.03 -0.02 0.15 -0.55 8.43 7.99 1x6gA19 GLY 77 HA2 -0.02 0.12 0.47 -0.51 4.01 4.07 1x6gA19 GLY 77 HA3 -0.02 0.03 0.33 -0.51 4.01 3.84 1x6gA19 PRO 78 HA -0.02 0.12 0.50 -0.51 4.44 4.53 1x6gA19 PRO 78 HB2 -0.01 -0.00 -0.07 -0.04 2.28 2.16 1x6gA19 PRO 78 HB3 -0.01 0.06 0.06 -0.04 2.02 2.09 1x6gA19 PRO 78 HG2 -0.01 0.01 0.07 -0.04 2.03 2.06 1x6gA19 PRO 78 HG3 -0.01 0.06 0.08 -0.04 2.03 2.11 1x6gA19 PRO 78 HD2 -0.01 0.07 0.21 -0.04 3.68 3.91 1x6gA19 PRO 78 HD3 -0.01 0.15 0.23 -0.04 3.65 3.97 1x6gA19 SER 79 H -0.02 0.22 0.06 -0.55 8.46 8.17 1x6gA19 SER 79 HA -0.01 0.18 0.99 -0.75 4.49 4.90 1x6gA19 SER 79 HB2 -0.03 0.02 0.03 -0.04 3.95 3.93 1x6gA19 SER 79 HB3 -0.01 -0.03 -0.02 -0.04 3.93 3.84 1x6gA19 SER 80 H 0.00 0.19 0.03 -0.55 8.46 8.13 1x6gA19 SER 80 HA 0.00 0.07 0.31 -0.75 4.49 4.12 1x6gA19 SER 80 HB2 0.01 0.02 0.14 -0.04 3.95 4.08 1x6gA19 SER 80 HB3 0.01 -0.06 0.03 -0.04 3.93 3.87 1x6gA19 GLY 81 H 0.02 0.06 -0.19 -0.55 8.43 7.77 1x6gA19 GLY 81 HA2 0.04 0.01 0.11 -0.51 4.01 3.66 1x6gA19 GLY 81 HA3 0.04 0.26 0.53 -0.51 4.01 4.33