============================================================================= 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 5.178 -5.883 -1.314 -99.200 -91.000 TRP6 14 1.020 4.585 -4.199 -2.838 -99.200 -91.000 HIS 26 0.900 -3.100 10.442 -6.751 -99.200 -91.000 PHE 36 1.000 -0.242 7.895 -2.760 -99.200 -91.000 TRP 53 1.040 -7.272 0.278 -7.204 -99.200 -91.000 TRP6 53 1.020 -6.561 2.398 -6.487 -99.200 -91.000 TYR 54 0.840 -1.645 -4.961 -2.714 -99.200 -91.000 HIS 58 0.900 0.394 9.292 4.643 -99.200 -91.000 HIS 59 0.900 4.013 6.433 11.475 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6gA1 GLY 1 HA2 0.01 -0.06 0.20 -0.51 4.01 3.64 1x6gA1 GLY 1 HA3 0.01 -0.04 0.12 -0.51 4.01 3.59 1x6gA1 SER 2 H 0.01 0.20 0.09 -0.55 8.46 8.20 1x6gA1 SER 2 HA 0.01 0.13 0.71 -0.75 4.49 4.58 1x6gA1 SER 2 HB2 0.01 -0.05 -0.03 -0.04 3.95 3.83 1x6gA1 SER 2 HB3 0.01 0.00 -0.06 -0.04 3.93 3.84 1x6gA1 SER 3 H 0.01 0.21 0.15 -0.55 8.46 8.28 1x6gA1 SER 3 HA 0.01 0.22 1.00 -0.75 4.49 4.97 1x6gA1 SER 3 HB2 0.01 -0.00 -0.02 -0.04 3.95 3.90 1x6gA1 SER 3 HB3 0.01 0.03 -0.15 -0.04 3.93 3.77 1x6gA1 GLY 4 H 0.01 0.16 0.10 -0.55 8.43 8.16 1x6gA1 GLY 4 HA2 0.01 0.12 0.58 -0.51 4.01 4.21 1x6gA1 GLY 4 HA3 0.01 0.02 0.34 -0.51 4.01 3.86 1x6gA1 SER 5 H 0.01 0.33 0.11 -0.55 8.46 8.36 1x6gA1 SER 5 HA 0.01 0.14 0.94 -0.75 4.49 4.83 1x6gA1 SER 5 HB2 0.01 -0.03 -0.18 -0.04 3.95 3.71 1x6gA1 SER 5 HB3 0.01 0.03 0.12 -0.04 3.93 4.05 1x6gA1 SER 6 H 0.00 0.09 -0.03 -0.55 8.46 7.98 1x6gA1 SER 6 HA 0.00 0.22 0.84 -0.75 4.49 4.79 1x6gA1 SER 6 HB2 0.00 -0.02 0.06 -0.04 3.95 3.96 1x6gA1 SER 6 HB3 0.00 0.01 -0.00 -0.04 3.93 3.90 1x6gA1 GLY 7 H 0.00 0.02 -0.04 -0.55 8.43 7.87 1x6gA1 GLY 7 HA2 0.00 0.20 0.68 -0.51 4.01 4.38 1x6gA1 GLY 7 HA3 0.00 -0.00 0.35 -0.51 4.01 3.85 1x6gA1 ARG 8 H 0.00 0.23 0.20 -0.55 8.46 8.34 1x6gA1 ARG 8 HA 0.00 0.23 0.95 -0.75 4.34 4.77 1x6gA1 ARG 8 HB2 0.00 -0.05 -0.06 -0.04 1.90 1.76 1x6gA1 ARG 8 HB3 0.00 0.01 -0.08 -0.04 1.80 1.70 1x6gA1 ARG 8 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.61 1x6gA1 ARG 8 HG3 0.00 0.01 0.14 -0.04 1.67 1.78 1x6gA1 ARG 8 HD2 0.00 0.04 0.02 -0.04 3.22 3.25 1x6gA1 ARG 8 HD3 0.00 -0.02 -0.22 -0.04 3.22 2.94 1x6gA1 MET 9 H 0.00 0.29 0.19 -0.55 8.47 8.41 1x6gA1 MET 9 HA 0.00 0.17 0.85 -0.75 4.52 4.79 1x6gA1 MET 9 HB2 0.01 -0.02 0.02 -0.04 2.15 2.11 1x6gA1 MET 9 HB3 0.00 0.12 0.06 -0.04 2.03 2.18 1x6gA1 MET 9 HG2 0.00 0.06 0.06 -0.04 2.63 2.71 1x6gA1 MET 9 HG3 0.00 -0.15 -0.52 -0.04 2.56 1.86 1x6gA1 MET 9 HE3 0.00 -0.00 0.01 -0.04 2.10 2.06 1x6gA1 PRO 10 HA -0.00 0.11 0.55 -0.51 4.44 4.59 1x6gA1 PRO 10 HB2 -0.01 0.06 0.01 -0.04 2.28 2.29 1x6gA1 PRO 10 HB3 -0.01 0.03 0.10 -0.04 2.02 2.11 1x6gA1 PRO 10 HG2 -0.01 0.02 0.03 -0.04 2.03 2.03 1x6gA1 PRO 10 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 1x6gA1 PRO 10 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 1x6gA1 PRO 10 HD3 -0.00 0.15 0.22 -0.04 3.65 3.97 1x6gA1 THR 11 H -0.01 0.22 0.21 -0.55 8.28 8.16 1x6gA1 THR 11 HA -0.00 0.12 0.86 -0.75 4.39 4.62 1x6gA1 THR 11 HB 0.01 0.07 -0.13 -0.04 4.32 4.22 1x6gA1 THR 11 HG23 0.00 0.00 -0.01 -0.04 1.22 1.17 1x6gA1 ARG 12 H -0.03 0.08 0.12 -0.55 8.46 8.09 1x6gA1 ARG 12 HA -0.07 0.19 0.82 -0.75 4.34 4.54 1x6gA1 ARG 12 HB2 -0.05 -0.03 -0.18 -0.04 1.90 1.61 1x6gA1 ARG 12 HB3 -0.08 -0.04 0.03 -0.04 1.80 1.66 1x6gA1 ARG 12 HG2 -0.09 0.01 0.07 -0.04 1.67 1.62 1x6gA1 ARG 12 HG3 -0.05 0.05 0.03 -0.04 1.67 1.65 1x6gA1 ARG 12 HD2 -0.05 -0.01 -0.03 -0.04 3.22 3.08 1x6gA1 ARG 12 HD3 -0.09 -0.03 -0.05 -0.04 3.22 3.01 1x6gA1 ARG 13 H -0.06 0.02 0.16 -0.55 8.46 8.02 1x6gA1 ARG 13 HA -0.38 0.12 0.50 -0.75 4.34 3.83 1x6gA1 ARG 13 HB2 0.04 0.04 0.09 -0.04 1.90 2.03 1x6gA1 ARG 13 HB3 0.10 -0.03 0.19 -0.04 1.80 2.01 1x6gA1 ARG 13 HG2 -0.06 -0.05 0.07 -0.04 1.67 1.59 1x6gA1 ARG 13 HG3 0.03 -0.00 0.07 -0.04 1.67 1.72 1x6gA1 ARG 13 HD2 -0.17 -0.00 0.08 -0.04 3.22 3.08 1x6gA1 ARG 13 HD3 -0.20 0.04 -0.05 -0.04 3.22 2.97 1x6gA1 TRP 14 H -0.22 0.04 0.16 -0.55 7.97 7.40 1x6gA1 TRP 14 HA -0.04 0.14 0.52 -0.75 4.62 4.48 1x6gA1 TRP 14 HB2 -0.25 -0.06 0.06 -0.04 3.23 2.93 1x6gA1 TRP 14 HB3 -0.11 0.06 0.07 -0.04 3.23 3.21 1x6gA1 TRP 14 HD1 -0.06 0.04 -0.05 -0.04 7.22 7.11 1x6gA1 TRP 14 HE1 -0.07 0.02 -0.05 -0.04 10.20 10.05 1x6gA1 TRP 14 HE3 -0.63 -0.05 -0.03 -0.04 7.59 6.83 1x6gA1 TRP 14 HZ2 -0.09 -0.04 -0.11 -0.04 7.44 7.16 1x6gA1 TRP 14 HZ3 -0.31 -0.02 -0.07 -0.04 7.13 6.70 1x6gA1 TRP 14 HH2 -0.13 0.33 -0.33 -0.04 7.19 7.02 1x6gA1 ALA 15 H 0.19 0.10 0.13 -0.55 8.40 8.27 1x6gA1 ALA 15 HA 0.13 0.20 0.80 -0.75 4.34 4.72 1x6gA1 ALA 15 HB3 0.07 0.03 -0.00 -0.04 1.41 1.47 1x6gA1 PRO 16 HA 0.06 0.10 0.54 -0.51 4.44 4.64 1x6gA1 PRO 16 HB2 0.04 0.08 0.02 -0.04 2.28 2.38 1x6gA1 PRO 16 HB3 0.06 0.03 -0.19 -0.04 2.02 1.88 1x6gA1 PRO 16 HG2 0.04 0.04 0.10 -0.04 2.03 2.18 1x6gA1 PRO 16 HG3 0.06 -0.01 0.04 -0.04 2.03 2.07 1x6gA1 PRO 16 HD2 0.06 0.10 0.16 -0.04 3.68 3.95 1x6gA1 PRO 16 HD3 0.08 0.10 0.15 -0.04 3.65 3.94 1x6gA1 GLY 17 H 0.01 0.10 0.33 -0.55 8.43 8.33 1x6gA1 GLY 17 HA2 -0.00 -0.00 0.27 -0.51 4.01 3.77 1x6gA1 GLY 17 HA3 0.00 0.21 0.83 -0.51 4.01 4.55 1x6gA1 THR 18 H -0.02 0.27 0.14 -0.55 8.28 8.13 1x6gA1 THR 18 HA -0.08 0.14 0.76 -0.75 4.39 4.46 1x6gA1 THR 18 HB -0.05 0.09 0.16 -0.04 4.32 4.49 1x6gA1 THR 18 HG23 -0.26 0.01 -0.05 -0.04 1.22 0.88 1x6gA1 GLN 19 H -0.15 0.16 0.22 -0.55 8.47 8.16 1x6gA1 GLN 19 HA -0.18 0.37 0.85 -0.75 4.36 4.64 1x6gA1 GLN 19 HB2 -0.15 -0.01 0.22 -0.04 2.15 2.17 1x6gA1 GLN 19 HB3 -0.17 -0.02 0.05 -0.04 2.02 1.84 1x6gA1 GLN 19 HG2 -0.12 0.01 -0.09 -0.04 2.40 2.15 1x6gA1 GLN 19 HG3 -0.10 0.04 -0.02 -0.04 2.39 2.27 1x6gA1 GLN 19 HE21 -0.11 0.00 -0.06 -0.04 6.97 6.76 1x6gA1 GLN 19 HE22 -0.12 -0.00 -0.02 -0.04 7.69 7.50 1x6gA1 CYS 20 H -0.28 0.47 0.42 -0.55 8.50 8.57 1x6gA1 CYS 20 HA -0.57 0.24 1.11 -0.75 4.58 4.61 1x6gA1 CYS 20 HB2 -0.40 -0.06 0.01 -0.04 2.97 2.48 1x6gA1 CYS 20 HB3 -0.69 -0.01 0.09 -0.04 2.97 2.33 1x6gA1 ILE 21 H -0.33 0.60 0.36 -0.55 8.25 8.32 1x6gA1 ILE 21 HA -0.17 0.54 1.09 -0.75 4.18 4.88 1x6gA1 ILE 21 HB -0.12 -0.02 -0.13 -0.04 1.89 1.58 1x6gA1 ILE 21 HG12 -0.19 -0.06 -0.15 -0.04 1.49 1.05 1x6gA1 ILE 21 HG13 -0.11 -0.03 -0.13 -0.04 1.21 0.90 1x6gA1 ILE 21 HG23 -0.07 0.00 -0.06 -0.04 0.93 0.77 1x6gA1 ILE 21 HD13 -0.16 0.06 -0.42 -0.04 0.88 0.32 1x6gA1 THR 22 H -0.08 0.02 0.30 -0.55 8.28 7.97 1x6gA1 THR 22 HA -0.10 0.33 0.82 -0.75 4.39 4.68 1x6gA1 THR 22 HB 0.29 0.20 0.15 -0.04 4.32 4.92 1x6gA1 THR 22 HG23 -0.42 0.00 0.02 -0.04 1.22 0.78 1x6gA1 LYS 23 H 0.03 0.46 0.22 -0.55 8.42 8.58 1x6gA1 LYS 23 HA 0.02 0.12 0.53 -0.75 4.32 4.23 1x6gA1 LYS 23 HB2 0.02 -0.01 0.01 -0.04 1.87 1.85 1x6gA1 LYS 23 HB3 0.02 0.01 -0.05 -0.04 1.79 1.73 1x6gA1 LYS 23 HG2 0.02 0.00 -0.06 -0.04 1.46 1.37 1x6gA1 LYS 23 HG3 0.01 -0.02 -0.33 -0.04 1.46 1.09 1x6gA1 LYS 23 HD2 0.01 0.03 -0.09 -0.04 1.69 1.59 1x6gA1 LYS 23 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.55 1x6gA1 LYS 23 HE2 0.05 0.07 -0.55 -0.04 2.99 2.52 1x6gA1 LYS 23 HE3 0.02 -0.18 -0.40 -0.04 2.99 2.39 1x6gA1 CYS 24 H 0.14 0.13 0.06 -0.55 8.50 8.28 1x6gA1 CYS 24 HA 0.06 0.22 0.78 -0.75 4.58 4.89 1x6gA1 CYS 24 HB2 0.05 -0.01 -0.04 -0.04 2.97 2.92 1x6gA1 CYS 24 HB3 0.04 0.00 0.11 -0.04 2.97 3.08 1x6gA1 GLU 25 H 0.04 0.19 0.12 -0.55 8.60 8.41 1x6gA1 GLU 25 HA 0.05 0.15 0.57 -0.75 4.29 4.31 1x6gA1 GLU 25 HB2 0.01 0.02 0.12 -0.04 2.09 2.20 1x6gA1 GLU 25 HB3 0.04 -0.07 0.09 -0.04 1.99 2.01 1x6gA1 GLU 25 HG2 0.01 -0.01 0.17 -0.04 2.34 2.47 1x6gA1 GLU 25 HG3 -0.01 0.01 -0.09 -0.04 2.34 2.21 1x6gA1 HIS 26 H -0.40 0.87 0.26 -0.55 8.41 8.60 1x6gA1 HIS 26 HA -0.24 0.12 0.97 -0.75 4.63 4.73 1x6gA1 HIS 26 HB2 -1.26 -0.01 -0.12 -0.04 3.26 1.83 1x6gA1 HIS 26 HB3 -1.02 -0.08 0.16 -0.04 3.20 2.21 1x6gA1 HIS 26 HD2 0.05 0.07 -0.01 -0.04 6.97 7.04 1x6gA1 HIS 26 HE1 0.01 0.02 -0.01 -0.04 7.75 7.74 1x6gA1 THR 27 H -0.17 0.16 0.08 -0.55 8.28 7.80 1x6gA1 THR 27 HA -0.12 0.15 0.75 -0.75 4.39 4.41 1x6gA1 THR 27 HB -0.07 0.03 0.06 -0.04 4.32 4.30 1x6gA1 THR 27 HG23 -0.05 0.01 -0.10 -0.04 1.22 1.04 1x6gA1 ARG 28 H -0.40 0.01 -0.05 -0.55 8.46 7.47 1x6gA1 ARG 28 HA -0.17 0.27 0.93 -0.75 4.34 4.62 1x6gA1 ARG 28 HB2 -0.15 -0.08 0.13 -0.04 1.90 1.76 1x6gA1 ARG 28 HB3 -0.11 0.09 0.05 -0.04 1.80 1.79 1x6gA1 ARG 28 HG2 -0.10 0.16 -0.37 -0.04 1.67 1.33 1x6gA1 ARG 28 HG3 -0.07 -0.06 -0.10 -0.04 1.67 1.40 1x6gA1 ARG 28 HD2 -0.06 0.05 -0.00 -0.04 3.22 3.17 1x6gA1 ARG 28 HD3 -0.05 0.03 0.00 -0.04 3.22 3.16 1x6gA1 PRO 29 HA -0.09 0.04 0.45 -0.51 4.44 4.32 1x6gA1 PRO 29 HB2 0.14 -0.07 -0.17 -0.04 2.28 2.14 1x6gA1 PRO 29 HB3 0.29 0.15 -0.02 -0.04 2.02 2.40 1x6gA1 PRO 29 HG2 0.02 0.16 -0.33 -0.04 2.03 1.83 1x6gA1 PRO 29 HG3 0.04 -0.05 -0.89 -0.04 2.03 1.09 1x6gA1 PRO 29 HD2 -0.09 0.13 0.04 -0.04 3.68 3.72 1x6gA1 PRO 29 HD3 -0.17 0.12 -0.38 -0.04 3.65 3.18 1x6gA1 LYS 30 H 0.21 0.03 0.07 -0.55 8.42 8.18 1x6gA1 LYS 30 HA 0.06 0.13 0.36 -0.75 4.32 4.11 1x6gA1 LYS 30 HB2 0.12 -0.07 0.07 -0.04 1.87 1.95 1x6gA1 LYS 30 HB3 -0.00 0.07 -0.09 -0.04 1.79 1.72 1x6gA1 LYS 30 HG2 0.06 0.05 0.07 -0.04 1.46 1.60 1x6gA1 LYS 30 HG3 0.14 -0.04 0.02 -0.04 1.46 1.55 1x6gA1 LYS 30 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 1x6gA1 LYS 30 HD3 0.02 0.02 0.03 -0.04 1.68 1.71 1x6gA1 LYS 30 HE2 0.15 -0.03 0.00 -0.04 2.99 3.07 1x6gA1 LYS 30 HE3 0.08 0.01 -0.01 -0.04 2.99 3.03 1x6gA1 PRO 31 HA -0.01 0.10 0.55 -0.51 4.44 4.57 1x6gA1 PRO 31 HB2 -0.02 0.03 0.14 -0.04 2.28 2.40 1x6gA1 PRO 31 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 1x6gA1 PRO 31 HG2 -0.01 0.04 0.13 -0.04 2.03 2.14 1x6gA1 PRO 31 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1x6gA1 PRO 31 HD2 -0.00 0.08 0.12 -0.04 3.68 3.84 1x6gA1 PRO 31 HD3 0.02 0.13 0.18 -0.04 3.65 3.93 1x6gA1 GLY 32 H -0.01 0.25 0.28 -0.55 8.43 8.40 1x6gA1 GLY 32 HA2 -0.02 0.01 0.29 -0.51 4.01 3.78 1x6gA1 GLY 32 HA3 -0.05 0.18 0.85 -0.51 4.01 4.49 1x6gA1 GLU 33 H 0.01 0.30 0.07 -0.55 8.60 8.43 1x6gA1 GLU 33 HA 0.01 0.13 0.99 -0.75 4.29 4.67 1x6gA1 GLU 33 HB2 0.08 0.01 -0.05 -0.04 2.09 2.09 1x6gA1 GLU 33 HB3 0.20 0.11 0.10 -0.04 1.99 2.36 1x6gA1 GLU 33 HG2 -0.20 -0.01 -0.04 -0.04 2.34 2.05 1x6gA1 GLU 33 HG3 -0.16 0.03 -0.44 -0.04 2.34 1.73 1x6gA1 LEU 34 H 0.19 0.19 0.18 -0.55 8.37 8.39 1x6gA1 LEU 34 HA 0.10 0.18 0.78 -0.75 4.35 4.65 1x6gA1 LEU 34 HB2 0.12 0.01 -0.10 -0.04 1.64 1.63 1x6gA1 LEU 34 HB3 0.19 -0.00 0.01 -0.04 1.64 1.80 1x6gA1 LEU 34 HG 0.31 0.14 -0.38 -0.04 1.64 1.67 1x6gA1 LEU 34 HD13 0.08 0.04 0.04 -0.04 0.93 1.05 1x6gA1 LEU 34 HD23 0.20 -0.04 -0.16 -0.04 0.89 0.84 1x6gA1 ALA 35 H 0.10 0.12 0.16 -0.55 8.40 8.24 1x6gA1 ALA 35 HA 0.07 0.17 0.87 -0.75 4.34 4.68 1x6gA1 ALA 35 HB3 -0.05 0.02 -0.01 -0.04 1.41 1.33 1x6gA1 PHE 36 H -0.27 0.70 0.38 -0.55 8.34 8.60 1x6gA1 PHE 36 HA 0.11 0.04 0.52 -0.75 4.62 4.54 1x6gA1 PHE 36 HB2 0.24 -0.02 0.09 -0.04 3.15 3.42 1x6gA1 PHE 36 HB3 0.29 0.10 -0.24 -0.04 3.06 3.17 1x6gA1 PHE 36 HD2 0.14 0.16 -0.33 -0.04 7.28 7.20 1x6gA1 PHE 36 HE2 0.11 0.09 -0.04 -0.04 7.38 7.49 1x6gA1 PHE 36 HZ -0.05 -0.04 -0.05 -0.04 7.32 7.14 1x6gA1 ARG 37 H 0.38 0.11 0.12 -0.55 8.46 8.52 1x6gA1 ARG 37 HA 0.06 0.11 0.93 -0.75 4.34 4.68 1x6gA1 ARG 37 HB2 0.14 0.01 -0.03 -0.04 1.90 1.98 1x6gA1 ARG 37 HB3 0.08 0.05 0.05 -0.04 1.80 1.94 1x6gA1 ARG 37 HG2 0.05 -0.03 -0.24 -0.04 1.67 1.41 1x6gA1 ARG 37 HG3 0.05 0.05 -0.05 -0.04 1.67 1.68 1x6gA1 ARG 37 HD2 0.03 -0.02 0.02 -0.04 3.22 3.21 1x6gA1 ARG 37 HD3 0.00 -0.00 -0.10 -0.04 3.22 3.08 1x6gA1 LYS 38 H 0.08 0.12 0.04 -0.55 8.42 8.10 1x6gA1 LYS 38 HA 0.14 0.19 0.21 -0.75 4.32 4.10 1x6gA1 LYS 38 HB2 0.06 -0.14 -0.23 -0.04 1.87 1.52 1x6gA1 LYS 38 HB3 0.05 0.01 0.03 -0.04 1.79 1.83 1x6gA1 LYS 38 HG2 0.04 0.08 -0.32 -0.04 1.46 1.22 1x6gA1 LYS 38 HG3 0.05 0.11 -0.40 -0.04 1.46 1.19 1x6gA1 LYS 38 HD2 0.03 -0.06 -0.06 -0.04 1.69 1.56 1x6gA1 LYS 38 HD3 0.02 0.02 -0.09 -0.04 1.68 1.59 1x6gA1 LYS 38 HE2 0.03 0.22 0.10 -0.04 2.99 3.30 1x6gA1 LYS 38 HE3 0.03 -0.09 0.03 -0.04 2.99 2.91 1x6gA1 GLY 39 H 0.06 0.22 0.17 -0.55 8.43 8.34 1x6gA1 GLY 39 HA2 -0.01 0.04 0.31 -0.51 4.01 3.85 1x6gA1 GLY 39 HA3 0.01 0.12 0.56 -0.51 4.01 4.19 1x6gA1 ASP 40 H 0.02 -0.00 0.19 -0.55 8.40 8.05 1x6gA1 ASP 40 HA -0.02 0.21 0.87 -0.75 4.63 4.93 1x6gA1 ASP 40 HB2 0.11 0.15 0.13 -0.04 2.71 3.06 1x6gA1 ASP 40 HB3 -0.17 0.03 -0.10 -0.04 2.70 2.42 1x6gA1 VAL 41 H -0.14 0.12 0.20 -0.55 8.24 7.88 1x6gA1 VAL 41 HA -0.16 0.31 0.88 -0.75 4.13 4.40 1x6gA1 VAL 41 HB -0.14 -0.07 0.19 -0.04 2.12 2.06 1x6gA1 VAL 41 HG13 -0.17 0.01 -0.07 -0.04 0.97 0.70 1x6gA1 VAL 41 HG23 -0.11 0.03 -0.07 -0.04 0.95 0.75 1x6gA1 VAL 42 H -0.19 0.49 0.38 -0.55 8.24 8.38 1x6gA1 VAL 42 HA -0.11 0.31 0.94 -0.75 4.13 4.52 1x6gA1 VAL 42 HB -0.08 -0.11 -0.12 -0.04 2.12 1.77 1x6gA1 VAL 42 HG13 -0.21 0.01 -0.35 -0.04 0.97 0.37 1x6gA1 VAL 42 HG23 -0.20 0.05 -0.10 -0.04 0.95 0.65 1x6gA1 THR 43 H -0.03 0.31 0.29 -0.55 8.28 8.30 1x6gA1 THR 43 HA -0.08 0.28 0.86 -0.75 4.39 4.70 1x6gA1 THR 43 HB 0.00 0.01 0.09 -0.04 4.32 4.38 1x6gA1 THR 43 HG23 -0.01 0.02 -0.21 -0.04 1.22 0.98 1x6gA1 ILE 44 H -0.05 0.40 0.18 -0.55 8.25 8.24 1x6gA1 ILE 44 HA 0.04 0.05 0.47 -0.75 4.18 3.99 1x6gA1 ILE 44 HB 0.03 -0.23 0.40 -0.04 1.89 2.06 1x6gA1 ILE 44 HG12 -0.12 0.23 0.15 -0.04 1.49 1.71 1x6gA1 ILE 44 HG13 -0.02 0.01 0.02 -0.04 1.21 1.18 1x6gA1 ILE 44 HG23 0.17 -0.00 -0.33 -0.04 0.93 0.72 1x6gA1 ILE 44 HD13 -0.03 -0.02 -0.13 -0.04 0.88 0.66 1x6gA1 LEU 45 H 0.06 0.43 0.60 -0.55 8.37 8.92 1x6gA1 LEU 45 HA 0.04 0.03 0.41 -0.75 4.35 4.08 1x6gA1 LEU 45 HB2 0.06 0.02 -0.02 -0.04 1.64 1.66 1x6gA1 LEU 45 HB3 0.04 -0.02 -0.05 -0.04 1.64 1.57 1x6gA1 LEU 45 HG 0.04 0.02 -0.11 -0.04 1.64 1.56 1x6gA1 LEU 45 HD13 0.05 0.02 -0.29 -0.04 0.93 0.67 1x6gA1 LEU 45 HD23 0.03 -0.01 -0.07 -0.04 0.89 0.80 1x6gA1 GLU 46 H 0.10 0.31 0.13 -0.55 8.60 8.59 1x6gA1 GLU 46 HA 0.07 0.22 0.72 -0.75 4.29 4.55 1x6gA1 GLU 46 HB2 0.05 -0.06 -0.11 -0.04 2.09 1.93 1x6gA1 GLU 46 HB3 0.05 0.10 0.04 -0.04 1.99 2.13 1x6gA1 GLU 46 HG2 0.03 -0.03 0.08 -0.04 2.34 2.38 1x6gA1 GLU 46 HG3 0.04 0.17 0.15 -0.04 2.34 2.66 1x6gA1 ALA 47 H 0.06 0.17 0.14 -0.55 8.40 8.22 1x6gA1 ALA 47 HA 0.18 0.10 0.72 -0.75 4.34 4.58 1x6gA1 ALA 47 HB3 0.06 0.04 0.10 -0.04 1.41 1.58 1x6gA1 CYS 48 H -0.26 0.07 0.20 -0.55 8.50 7.97 1x6gA1 CYS 48 HA -0.24 0.13 0.53 -0.75 4.58 4.24 1x6gA1 CYS 48 HB2 -0.42 -0.18 0.20 -0.04 2.97 2.53 1x6gA1 CYS 48 HB3 -1.79 -0.04 0.12 -0.04 2.97 1.21 1x6gA1 GLU 49 H -0.04 0.11 0.20 -0.55 8.60 8.32 1x6gA1 GLU 49 HA -0.03 0.05 0.46 -0.75 4.29 4.02 1x6gA1 GLU 49 HB2 -0.01 0.21 -0.29 -0.04 2.09 1.96 1x6gA1 GLU 49 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.07 1x6gA1 GLU 49 HG2 -0.01 -0.02 0.09 -0.04 2.34 2.37 1x6gA1 GLU 49 HG3 -0.01 -0.07 0.16 -0.04 2.34 2.38 1x6gA1 ASN 50 H 0.03 -0.04 0.14 -0.55 8.53 8.11 1x6gA1 ASN 50 HA 0.01 0.26 0.74 -0.75 4.76 5.03 1x6gA1 ASN 50 HB2 0.09 -0.12 -0.13 -0.04 2.88 2.69 1x6gA1 ASN 50 HB3 -0.02 0.08 0.07 -0.04 2.79 2.88 1x6gA1 ASN 50 HD21 -0.17 -0.07 -0.10 -0.04 7.03 6.65 1x6gA1 ASN 50 HD22 -0.11 0.04 -0.06 -0.04 7.74 7.57 1x6gA1 LYS 51 H 0.03 -0.01 0.02 -0.55 8.42 7.90 1x6gA1 LYS 51 HA 0.03 -0.04 0.38 -0.75 4.32 3.94 1x6gA1 LYS 51 HB2 0.10 0.28 0.06 -0.04 1.87 2.28 1x6gA1 LYS 51 HB3 0.07 0.01 0.07 -0.04 1.79 1.89 1x6gA1 LYS 51 HG2 0.03 -0.08 -0.11 -0.04 1.46 1.26 1x6gA1 LYS 51 HG3 0.03 0.07 -0.18 -0.04 1.46 1.34 1x6gA1 LYS 51 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1x6gA1 LYS 51 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.63 1x6gA1 LYS 51 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 1x6gA1 LYS 51 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1x6gA1 SER 52 H -0.01 0.06 0.10 -0.55 8.46 8.07 1x6gA1 SER 52 HA -0.05 -0.01 0.36 -0.75 4.49 4.04 1x6gA1 SER 52 HB2 -0.04 0.29 0.25 -0.04 3.95 4.41 1x6gA1 SER 52 HB3 -0.14 -0.09 0.17 -0.04 3.93 3.82 1x6gA1 TRP 53 H -0.05 0.10 0.01 -0.55 7.97 7.49 1x6gA1 TRP 53 HA 0.07 0.23 0.67 -0.75 4.62 4.83 1x6gA1 TRP 53 HB2 -0.03 -0.13 -0.38 -0.04 3.23 2.64 1x6gA1 TRP 53 HB3 0.01 -0.01 -0.12 -0.04 3.23 3.06 1x6gA1 TRP 53 HD1 0.00 0.35 -0.25 -0.04 7.22 7.28 1x6gA1 TRP 53 HE1 0.03 -0.02 0.02 -0.04 10.20 10.19 1x6gA1 TRP 53 HE3 0.07 -0.04 -0.26 -0.04 7.59 7.33 1x6gA1 TRP 53 HZ2 0.05 0.02 -0.03 -0.04 7.44 7.44 1x6gA1 TRP 53 HZ3 0.12 0.10 -0.46 -0.04 7.13 6.84 1x6gA1 TRP 53 HH2 0.10 -0.01 -0.07 -0.04 7.19 7.17 1x6gA1 TYR 54 H 0.39 0.80 0.30 -0.55 8.29 9.23 1x6gA1 TYR 54 HA 0.15 0.14 0.91 -0.75 4.56 5.01 1x6gA1 TYR 54 HB2 0.10 0.01 -0.07 -0.04 3.06 3.07 1x6gA1 TYR 54 HB3 0.11 0.09 -0.16 -0.04 2.98 2.98 1x6gA1 TYR 54 HD2 0.09 0.05 -0.05 -0.04 7.15 7.20 1x6gA1 TYR 54 HE2 0.04 0.09 0.05 -0.04 6.85 6.99 1x6gA1 ARG 55 H 0.21 0.26 -0.01 -0.55 8.46 8.37 1x6gA1 ARG 55 HA 0.16 0.31 0.99 -0.75 4.34 5.04 1x6gA1 ARG 55 HB2 0.09 -0.01 -0.12 -0.04 1.90 1.82 1x6gA1 ARG 55 HB3 0.09 -0.10 0.08 -0.04 1.80 1.84 1x6gA1 ARG 55 HG2 0.08 0.10 -0.24 -0.04 1.67 1.56 1x6gA1 ARG 55 HG3 0.07 0.01 -0.23 -0.04 1.67 1.48 1x6gA1 ARG 55 HD2 0.05 -0.01 -0.12 -0.04 3.22 3.10 1x6gA1 ARG 55 HD3 0.05 -0.03 -0.14 -0.04 3.22 3.06 1x6gA1 VAL 56 H 0.10 0.40 0.19 -0.55 8.24 8.38 1x6gA1 VAL 56 HA 0.05 0.18 1.06 -0.75 4.13 4.66 1x6gA1 VAL 56 HB -0.04 -0.07 -0.23 -0.04 2.12 1.74 1x6gA1 VAL 56 HG13 0.01 0.02 -0.42 -0.04 0.97 0.54 1x6gA1 VAL 56 HG23 -0.03 0.01 -0.29 -0.04 0.95 0.61 1x6gA1 LYS 57 H 0.01 0.16 0.28 -0.55 8.42 8.32 1x6gA1 LYS 57 HA 0.07 0.31 1.13 -0.75 4.32 5.07 1x6gA1 LYS 57 HB2 0.04 0.00 -0.07 -0.04 1.87 1.80 1x6gA1 LYS 57 HB3 0.04 -0.09 0.10 -0.04 1.79 1.79 1x6gA1 LYS 57 HG2 0.06 0.05 -0.18 -0.04 1.46 1.35 1x6gA1 LYS 57 HG3 0.05 0.07 -0.13 -0.04 1.46 1.40 1x6gA1 LYS 57 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.57 1x6gA1 LYS 57 HD3 0.04 -0.08 -0.13 -0.04 1.68 1.47 1x6gA1 LYS 57 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.89 1x6gA1 LYS 57 HE3 0.02 0.13 -0.11 -0.04 2.99 3.00 1x6gA1 HIS 58 H 0.16 0.38 0.16 -0.55 8.41 8.58 1x6gA1 HIS 58 HA 0.05 0.13 0.63 -0.75 4.63 4.68 1x6gA1 HIS 58 HB2 0.07 0.09 0.11 -0.04 3.26 3.49 1x6gA1 HIS 58 HB3 0.05 -0.30 0.19 -0.04 3.20 3.10 1x6gA1 HIS 58 HD2 0.16 0.09 0.02 -0.04 6.97 7.20 1x6gA1 HIS 58 HE1 0.07 0.04 0.06 -0.04 7.75 7.88 1x6gA1 HIS 59 H -0.04 0.36 0.32 -0.55 8.41 8.51 1x6gA1 HIS 59 HA 0.02 0.13 0.35 -0.75 4.63 4.38 1x6gA1 HIS 59 HB2 -0.06 0.07 0.15 -0.04 3.26 3.38 1x6gA1 HIS 59 HB3 -0.05 -0.15 0.23 -0.04 3.20 3.19 1x6gA1 HIS 59 HD2 0.00 -0.04 -0.07 -0.04 6.97 6.82 1x6gA1 HIS 59 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 1x6gA1 THR 60 H 0.23 0.04 0.06 -0.55 8.28 8.06 1x6gA1 THR 60 HA 0.06 0.09 0.34 -0.75 4.39 4.13 1x6gA1 THR 60 HB 0.37 -0.13 0.13 -0.04 4.32 4.65 1x6gA1 THR 60 HG23 0.08 0.02 -0.05 -0.04 1.22 1.23 1x6gA1 SER 61 H 0.41 -0.09 -0.24 -0.55 8.46 7.99 1x6gA1 SER 61 HA -0.02 0.08 0.38 -0.75 4.49 4.17 1x6gA1 SER 61 HB2 -0.34 -0.08 0.13 -0.04 3.95 3.62 1x6gA1 SER 61 HB3 -0.02 -0.18 0.12 -0.04 3.93 3.81 1x6gA1 GLY 62 H 0.12 -0.02 0.10 -0.55 8.43 8.08 1x6gA1 GLY 62 HA2 0.02 0.14 0.35 -0.51 4.01 4.01 1x6gA1 GLY 62 HA3 0.00 0.17 0.87 -0.51 4.01 4.54 1x6gA1 GLN 63 H 0.07 -0.16 0.13 -0.55 8.47 7.97 1x6gA1 GLN 63 HA 0.03 0.27 0.78 -0.75 4.36 4.69 1x6gA1 GLN 63 HB2 0.05 -0.06 0.01 -0.04 2.15 2.11 1x6gA1 GLN 63 HB3 0.03 0.02 0.11 -0.04 2.02 2.14 1x6gA1 GLN 63 HG2 0.01 0.11 -0.13 -0.04 2.40 2.35 1x6gA1 GLN 63 HG3 0.01 -0.12 -0.14 -0.04 2.39 2.11 1x6gA1 GLN 63 HE21 -0.01 0.01 0.00 -0.04 6.97 6.94 1x6gA1 GLN 63 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1x6gA1 GLU 64 H 0.04 0.23 0.12 -0.55 8.60 8.45 1x6gA1 GLU 64 HA 0.07 0.24 1.03 -0.75 4.29 4.88 1x6gA1 GLU 64 HB2 0.04 -0.02 0.10 -0.04 2.09 2.17 1x6gA1 GLU 64 HB3 0.05 0.03 -0.01 -0.04 1.99 2.01 1x6gA1 GLU 64 HG2 0.04 0.03 -0.13 -0.04 2.34 2.25 1x6gA1 GLU 64 HG3 0.04 -0.08 -0.74 -0.04 2.34 1.51 1x6gA1 GLY 65 H 0.10 0.37 0.22 -0.55 8.43 8.56 1x6gA1 GLY 65 HA2 0.06 0.22 0.75 -0.51 4.01 4.52 1x6gA1 GLY 65 HA3 0.10 -0.05 0.29 -0.51 4.01 3.85 1x6gA1 LEU 66 H 0.07 0.15 0.20 -0.55 8.37 8.24 1x6gA1 LEU 66 HA 0.21 0.19 0.64 -0.75 4.35 4.64 1x6gA1 LEU 66 HB2 -0.17 0.01 0.06 -0.04 1.64 1.50 1x6gA1 LEU 66 HB3 0.22 -0.02 -0.03 -0.04 1.64 1.76 1x6gA1 LEU 66 HG -0.01 -0.02 -0.06 -0.04 1.64 1.51 1x6gA1 LEU 66 HD13 -0.25 0.04 -0.05 -0.04 0.93 0.63 1x6gA1 LEU 66 HD23 0.08 -0.01 -0.26 -0.04 0.89 0.66 1x6gA1 LEU 67 H 0.53 0.47 0.36 -0.55 8.37 9.19 1x6gA1 LEU 67 HA 0.45 0.17 0.81 -0.75 4.35 5.01 1x6gA1 LEU 67 HB2 0.12 0.05 -0.16 -0.04 1.64 1.60 1x6gA1 LEU 67 HB3 0.03 -0.03 -0.20 -0.04 1.64 1.40 1x6gA1 LEU 67 HG -0.05 0.11 -0.07 -0.04 1.64 1.58 1x6gA1 LEU 67 HD13 -0.32 -0.01 -0.21 -0.04 0.93 0.35 1x6gA1 LEU 67 HD23 -0.40 0.01 -0.06 -0.04 0.89 0.39 1x6gA1 ALA 68 H -0.20 0.20 0.07 -0.55 8.40 7.92 1x6gA1 ALA 68 HA -1.58 0.21 0.53 -0.75 4.34 2.76 1x6gA1 ALA 68 HB3 -0.52 0.03 0.02 -0.04 1.41 0.90 1x6gA1 ALA 69 H -0.39 0.36 -0.10 -0.55 8.40 7.73 1x6gA1 ALA 69 HA 0.26 0.08 0.27 -0.75 4.34 4.19 1x6gA1 ALA 69 HB3 0.14 -0.00 -0.02 -0.04 1.41 1.49 1x6gA1 GLY 70 H -0.21 0.05 -0.57 -0.55 8.43 7.15 1x6gA1 GLY 70 HA2 -0.04 0.22 0.72 -0.51 4.01 4.40 1x6gA1 GLY 70 HA3 -0.09 0.03 0.29 -0.51 4.01 3.74 1x6gA1 ALA 71 H -0.04 0.39 -0.43 -0.55 8.40 7.77 1x6gA1 ALA 71 HA -0.01 0.15 0.67 -0.75 4.34 4.40 1x6gA1 ALA 71 HB3 -0.05 -0.02 0.06 -0.04 1.41 1.36 1x6gA1 LEU 72 H 0.06 0.21 0.02 -0.55 8.37 8.12 1x6gA1 LEU 72 HA -0.10 0.35 1.04 -0.75 4.35 4.89 1x6gA1 LEU 72 HB2 0.21 0.01 0.01 -0.04 1.64 1.83 1x6gA1 LEU 72 HB3 -0.28 0.00 0.01 -0.04 1.64 1.33 1x6gA1 LEU 72 HG -0.09 -0.02 -0.52 -0.04 1.64 0.97 1x6gA1 LEU 72 HD13 0.01 -0.03 -0.30 -0.04 0.93 0.57 1x6gA1 LEU 72 HD23 -0.25 0.00 -0.23 -0.04 0.89 0.37 1x6gA1 ARG 73 H -0.21 0.52 0.36 -0.55 8.46 8.58 1x6gA1 ARG 73 HA 0.20 0.21 0.84 -0.75 4.34 4.84 1x6gA1 ARG 73 HB2 0.02 0.00 0.03 -0.04 1.90 1.90 1x6gA1 ARG 73 HB3 0.03 0.04 -0.22 -0.04 1.80 1.61 1x6gA1 ARG 73 HG2 -0.04 0.06 -0.37 -0.04 1.67 1.28 1x6gA1 ARG 73 HG3 -0.12 -0.03 -0.11 -0.04 1.67 1.38 1x6gA1 ARG 73 HD2 -0.10 -0.11 -0.74 -0.04 3.22 2.22 1x6gA1 ARG 73 HD3 -0.03 0.10 -0.25 -0.04 3.22 3.00 1x6gA1 GLU 74 H 0.06 0.20 0.10 -0.55 8.60 8.41 1x6gA1 GLU 74 HA -0.38 0.15 0.84 -0.75 4.29 4.15 1x6gA1 GLU 74 HB2 0.21 -0.03 0.10 -0.04 2.09 2.33 1x6gA1 GLU 74 HB3 0.03 0.04 0.09 -0.04 1.99 2.11 1x6gA1 GLU 74 HG2 -0.14 0.09 0.03 -0.04 2.34 2.27 1x6gA1 GLU 74 HG3 0.05 -0.04 0.00 -0.04 2.34 2.31 1x6gA1 ARG 75 H -0.24 0.28 0.19 -0.55 8.46 8.14 1x6gA1 ARG 75 HA -0.10 -0.07 0.24 -0.75 4.34 3.65 1x6gA1 ARG 75 HB2 -0.16 0.03 0.00 -0.04 1.90 1.73 1x6gA1 ARG 75 HB3 -0.12 0.03 0.15 -0.04 1.80 1.81 1x6gA1 ARG 75 HG2 -0.08 0.01 -0.17 -0.04 1.67 1.39 1x6gA1 ARG 75 HG3 -0.09 -0.03 -0.07 -0.04 1.67 1.43 1x6gA1 ARG 75 HD2 -0.11 -0.03 -0.07 -0.04 3.22 2.96 1x6gA1 ARG 75 HD3 -0.10 0.02 -0.02 -0.04 3.22 3.07 1x6gA1 SER 76 H -0.05 0.05 0.05 -0.55 8.46 7.96 1x6gA1 SER 76 HA -0.03 0.06 0.49 -0.75 4.49 4.25 1x6gA1 SER 76 HB2 -0.03 0.11 -0.37 -0.04 3.95 3.62 1x6gA1 SER 76 HB3 -0.01 -0.05 0.18 -0.04 3.93 4.00 1x6gA1 GLY 77 H -0.03 0.14 0.15 -0.55 8.43 8.15 1x6gA1 GLY 77 HA2 -0.01 0.21 0.83 -0.51 4.01 4.53 1x6gA1 GLY 77 HA3 -0.02 -0.00 0.30 -0.51 4.01 3.78 1x6gA1 PRO 78 HA -0.01 0.14 0.48 -0.51 4.44 4.54 1x6gA1 PRO 78 HB2 -0.00 0.00 0.23 -0.04 2.28 2.47 1x6gA1 PRO 78 HB3 -0.00 0.03 0.11 -0.04 2.02 2.12 1x6gA1 PRO 78 HG2 -0.00 0.01 0.09 -0.04 2.03 2.09 1x6gA1 PRO 78 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1x6gA1 PRO 78 HD2 -0.01 0.07 0.12 -0.04 3.68 3.82 1x6gA1 PRO 78 HD3 -0.01 0.17 0.24 -0.04 3.65 4.01 1x6gA1 SER 79 H -0.01 0.85 -0.08 -0.55 8.46 8.67 1x6gA1 SER 79 HA -0.01 0.07 0.58 -0.75 4.49 4.38 1x6gA1 SER 79 HB2 -0.01 -0.03 -0.40 -0.04 3.95 3.47 1x6gA1 SER 79 HB3 -0.01 -0.00 -0.14 -0.04 3.93 3.74 1x6gA1 SER 80 H -0.01 0.08 0.06 -0.55 8.46 8.03 1x6gA1 SER 80 HA -0.01 -0.04 0.40 -0.75 4.49 4.08 1x6gA1 SER 80 HB2 -0.02 0.06 -0.42 -0.04 3.95 3.53 1x6gA1 SER 80 HB3 -0.02 0.04 0.05 -0.04 3.93 3.96 1x6gA1 GLY 81 H -0.01 0.11 0.03 -0.55 8.43 8.01 1x6gA1 GLY 81 HA2 -0.01 0.13 0.18 -0.51 4.01 3.80 1x6gA1 GLY 81 HA3 -0.01 0.03 0.18 -0.51 4.01 3.70