============================================================================= 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 5.005 -6.002 -1.349 -99.200 -91.000 TRP6 14 1.020 4.457 -4.322 -2.894 -99.200 -91.000 HIS 26 0.900 -2.846 10.132 -6.795 -99.200 -91.000 PHE 36 1.000 -0.406 7.911 -2.713 -99.200 -91.000 TRP 53 1.040 -7.183 -0.071 -7.312 -99.200 -91.000 TRP6 53 1.020 -6.677 2.177 -6.864 -99.200 -91.000 TYR 54 0.840 -1.496 -4.971 -2.517 -99.200 -91.000 HIS 58 0.900 0.205 9.184 4.189 -99.200 -91.000 HIS 59 0.900 4.492 8.000 10.473 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x6gA16 GLY 1 HA2 0.00 -0.11 0.17 -0.51 4.01 3.56 1x6gA16 GLY 1 HA3 0.00 -0.05 0.21 -0.51 4.01 3.67 1x6gA16 SER 2 H 0.00 0.03 0.06 -0.55 8.46 8.00 1x6gA16 SER 2 HA 0.00 -0.04 0.35 -0.75 4.49 4.05 1x6gA16 SER 2 HB2 0.00 0.17 -0.39 -0.04 3.95 3.68 1x6gA16 SER 2 HB3 0.00 -0.11 0.04 -0.04 3.93 3.81 1x6gA16 SER 3 H 0.00 -0.02 0.15 -0.55 8.46 8.04 1x6gA16 SER 3 HA 0.00 0.23 0.83 -0.75 4.49 4.80 1x6gA16 SER 3 HB2 0.00 -0.10 0.19 -0.04 3.95 4.00 1x6gA16 SER 3 HB3 0.00 0.15 0.01 -0.04 3.93 4.05 1x6gA16 GLY 4 H 0.00 -0.03 0.12 -0.55 8.43 7.98 1x6gA16 GLY 4 HA2 0.00 -0.04 0.27 -0.51 4.01 3.73 1x6gA16 GLY 4 HA3 0.00 0.20 0.68 -0.51 4.01 4.38 1x6gA16 SER 5 H 0.00 0.08 0.10 -0.55 8.46 8.10 1x6gA16 SER 5 HA 0.00 -0.08 0.39 -0.75 4.49 4.05 1x6gA16 SER 5 HB2 0.00 0.04 -0.28 -0.04 3.95 3.67 1x6gA16 SER 5 HB3 0.00 0.08 0.09 -0.04 3.93 4.05 1x6gA16 SER 6 H 0.00 -0.00 0.06 -0.55 8.46 7.97 1x6gA16 SER 6 HA 0.00 0.18 0.57 -0.75 4.49 4.50 1x6gA16 SER 6 HB2 0.00 -0.11 0.14 -0.04 3.95 3.94 1x6gA16 SER 6 HB3 0.00 0.18 0.04 -0.04 3.93 4.10 1x6gA16 GLY 7 H 0.00 -0.07 0.05 -0.55 8.43 7.87 1x6gA16 GLY 7 HA2 0.00 -0.02 0.32 -0.51 4.01 3.80 1x6gA16 GLY 7 HA3 0.00 0.20 0.55 -0.51 4.01 4.25 1x6gA16 ARG 8 H -0.00 0.20 0.07 -0.55 8.46 8.18 1x6gA16 ARG 8 HA 0.00 0.13 0.63 -0.75 4.34 4.34 1x6gA16 ARG 8 HB2 0.00 -0.08 -0.28 -0.04 1.90 1.50 1x6gA16 ARG 8 HB3 0.00 -0.01 0.02 -0.04 1.80 1.77 1x6gA16 ARG 8 HG2 0.00 -0.04 -0.03 -0.04 1.67 1.56 1x6gA16 ARG 8 HG3 0.00 0.10 0.05 -0.04 1.67 1.77 1x6gA16 ARG 8 HD2 0.00 0.30 0.15 -0.04 3.22 3.63 1x6gA16 ARG 8 HD3 0.00 -0.07 -0.00 -0.04 3.22 3.11 1x6gA16 MET 9 H 0.00 0.16 0.13 -0.55 8.47 8.21 1x6gA16 MET 9 HA -0.00 0.19 0.94 -0.75 4.52 4.90 1x6gA16 MET 9 HB2 -0.00 -0.05 0.10 -0.04 2.15 2.16 1x6gA16 MET 9 HB3 -0.01 0.16 0.05 -0.04 2.03 2.19 1x6gA16 MET 9 HG2 -0.01 0.00 0.04 -0.04 2.63 2.62 1x6gA16 MET 9 HG3 -0.00 0.02 0.01 -0.04 2.56 2.55 1x6gA16 MET 9 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 1x6gA16 PRO 10 HA -0.00 0.11 0.50 -0.51 4.44 4.54 1x6gA16 PRO 10 HB2 -0.01 0.11 0.10 -0.04 2.28 2.44 1x6gA16 PRO 10 HB3 -0.01 0.02 0.13 -0.04 2.02 2.12 1x6gA16 PRO 10 HG2 -0.01 0.03 0.01 -0.04 2.03 2.02 1x6gA16 PRO 10 HG3 -0.01 0.04 0.08 -0.04 2.03 2.09 1x6gA16 PRO 10 HD2 -0.01 0.08 0.18 -0.04 3.68 3.88 1x6gA16 PRO 10 HD3 -0.01 0.15 0.24 -0.04 3.65 3.99 1x6gA16 THR 11 H -0.01 0.15 0.19 -0.55 8.28 8.06 1x6gA16 THR 11 HA -0.01 0.17 0.92 -0.75 4.39 4.71 1x6gA16 THR 11 HB 0.01 0.04 -0.03 -0.04 4.32 4.29 1x6gA16 THR 11 HG23 0.01 0.00 0.01 -0.04 1.22 1.19 1x6gA16 ARG 12 H -0.04 0.08 0.12 -0.55 8.46 8.08 1x6gA16 ARG 12 HA -0.08 0.18 0.75 -0.75 4.34 4.43 1x6gA16 ARG 12 HB2 -0.06 -0.01 -0.17 -0.04 1.90 1.61 1x6gA16 ARG 12 HB3 -0.11 -0.02 -0.00 -0.04 1.80 1.63 1x6gA16 ARG 12 HG2 -0.08 -0.03 -0.02 -0.04 1.67 1.49 1x6gA16 ARG 12 HG3 -0.10 0.00 0.08 -0.04 1.67 1.61 1x6gA16 ARG 12 HD2 -0.04 0.19 -0.19 -0.04 3.22 3.13 1x6gA16 ARG 12 HD3 -0.04 -0.04 -0.07 -0.04 3.22 3.02 1x6gA16 ARG 13 H -0.07 0.04 0.15 -0.55 8.46 8.03 1x6gA16 ARG 13 HA -0.33 0.08 0.42 -0.75 4.34 3.77 1x6gA16 ARG 13 HB2 0.04 0.01 0.02 -0.04 1.90 1.92 1x6gA16 ARG 13 HB3 0.16 0.03 0.10 -0.04 1.80 2.05 1x6gA16 ARG 13 HG2 -0.08 0.00 0.06 -0.04 1.67 1.61 1x6gA16 ARG 13 HG3 -0.03 -0.00 0.09 -0.04 1.67 1.69 1x6gA16 ARG 13 HD2 0.08 -0.02 0.07 -0.04 3.22 3.31 1x6gA16 ARG 13 HD3 -0.02 0.03 0.06 -0.04 3.22 3.25 1x6gA16 TRP 14 H -0.20 0.07 0.16 -0.55 7.97 7.45 1x6gA16 TRP 14 HA -0.05 0.09 0.56 -0.75 4.62 4.47 1x6gA16 TRP 14 HB2 -0.37 -0.07 0.09 -0.04 3.23 2.84 1x6gA16 TRP 14 HB3 -0.16 0.07 0.01 -0.04 3.23 3.12 1x6gA16 TRP 14 HD1 -0.07 0.02 -0.02 -0.04 7.22 7.11 1x6gA16 TRP 14 HE1 -0.06 0.00 -0.02 -0.04 10.20 10.07 1x6gA16 TRP 14 HE3 -0.71 -0.05 -0.04 -0.04 7.59 6.74 1x6gA16 TRP 14 HZ2 -0.07 -0.03 -0.09 -0.04 7.44 7.20 1x6gA16 TRP 14 HZ3 -0.20 -0.04 -0.09 -0.04 7.13 6.76 1x6gA16 TRP 14 HH2 -0.09 0.17 -0.24 -0.04 7.19 6.99 1x6gA16 ALA 15 H 0.16 0.09 0.14 -0.55 8.40 8.24 1x6gA16 ALA 15 HA 0.11 0.11 0.46 -0.75 4.34 4.26 1x6gA16 ALA 15 HB3 0.06 0.03 0.05 -0.04 1.41 1.51 1x6gA16 PRO 16 HA 0.06 0.07 0.42 -0.51 4.44 4.47 1x6gA16 PRO 16 HB2 0.04 0.10 0.02 -0.04 2.28 2.40 1x6gA16 PRO 16 HB3 0.07 -0.00 -0.19 -0.04 2.02 1.85 1x6gA16 PRO 16 HG2 0.04 0.03 0.11 -0.04 2.03 2.17 1x6gA16 PRO 16 HG3 0.06 -0.03 0.05 -0.04 2.03 2.07 1x6gA16 PRO 16 HD2 0.05 0.08 0.17 -0.04 3.68 3.95 1x6gA16 PRO 16 HD3 0.08 0.09 0.16 -0.04 3.65 3.93 1x6gA16 GLY 17 H 0.01 0.34 0.35 -0.55 8.43 8.59 1x6gA16 GLY 17 HA2 -0.00 -0.01 0.31 -0.51 4.01 3.80 1x6gA16 GLY 17 HA3 0.00 0.16 0.82 -0.51 4.01 4.48 1x6gA16 THR 18 H -0.01 0.30 -0.09 -0.55 8.28 7.94 1x6gA16 THR 18 HA -0.07 0.09 0.56 -0.75 4.39 4.22 1x6gA16 THR 18 HB -0.03 0.15 0.08 -0.04 4.32 4.47 1x6gA16 THR 18 HG23 -0.20 0.05 0.05 -0.04 1.22 1.08 1x6gA16 GLN 19 H -0.17 0.10 0.24 -0.55 8.47 8.09 1x6gA16 GLN 19 HA -0.18 0.37 0.93 -0.75 4.36 4.72 1x6gA16 GLN 19 HB2 -0.17 -0.04 0.16 -0.04 2.15 2.06 1x6gA16 GLN 19 HB3 -0.18 -0.05 0.13 -0.04 2.02 1.88 1x6gA16 GLN 19 HG2 -0.12 0.15 0.09 -0.04 2.40 2.48 1x6gA16 GLN 19 HG3 -0.10 0.02 0.03 -0.04 2.39 2.30 1x6gA16 GLN 19 HE21 -0.11 0.02 -0.01 -0.04 6.97 6.84 1x6gA16 GLN 19 HE22 -0.10 -0.02 -0.01 -0.04 7.69 7.52 1x6gA16 CYS 20 H -0.26 0.26 0.33 -0.55 8.50 8.28 1x6gA16 CYS 20 HA -0.54 0.33 0.89 -0.75 4.58 4.50 1x6gA16 CYS 20 HB2 -0.36 -0.09 -0.11 -0.04 2.97 2.37 1x6gA16 CYS 20 HB3 -0.62 -0.02 0.07 -0.04 2.97 2.36 1x6gA16 ILE 21 H -0.31 0.42 0.29 -0.55 8.25 8.10 1x6gA16 ILE 21 HA -0.19 0.52 1.05 -0.75 4.18 4.80 1x6gA16 ILE 21 HB -0.14 -0.01 -0.13 -0.04 1.89 1.57 1x6gA16 ILE 21 HG12 -0.15 0.05 -0.29 -0.04 1.49 1.07 1x6gA16 ILE 21 HG13 -0.20 -0.20 -0.68 -0.04 1.21 0.09 1x6gA16 ILE 21 HG23 -0.08 -0.03 -0.08 -0.04 0.93 0.69 1x6gA16 ILE 21 HD13 -0.11 0.01 -0.14 -0.04 0.88 0.60 1x6gA16 THR 22 H -0.13 0.05 0.29 -0.55 8.28 7.94 1x6gA16 THR 22 HA -0.11 0.37 0.76 -0.75 4.39 4.65 1x6gA16 THR 22 HB 0.08 0.05 0.19 -0.04 4.32 4.60 1x6gA16 THR 22 HG23 -0.62 -0.01 0.04 -0.04 1.22 0.59 1x6gA16 LYS 23 H 0.01 0.21 0.11 -0.55 8.42 8.20 1x6gA16 LYS 23 HA 0.00 0.18 0.67 -0.75 4.32 4.41 1x6gA16 LYS 23 HB2 0.01 -0.00 -0.00 -0.04 1.87 1.84 1x6gA16 LYS 23 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 1x6gA16 LYS 23 HG2 -0.00 0.03 -0.21 -0.04 1.46 1.23 1x6gA16 LYS 23 HG3 -0.00 -0.01 -0.34 -0.04 1.46 1.07 1x6gA16 LYS 23 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 1x6gA16 LYS 23 HD3 0.02 0.00 -0.10 -0.04 1.68 1.56 1x6gA16 LYS 23 HE2 0.04 0.14 -0.12 -0.04 2.99 3.02 1x6gA16 LYS 23 HE3 0.01 -0.07 -0.17 -0.04 2.99 2.72 1x6gA16 CYS 24 H 0.09 0.08 0.04 -0.55 8.50 8.17 1x6gA16 CYS 24 HA 0.06 0.23 0.80 -0.75 4.58 4.93 1x6gA16 CYS 24 HB2 0.07 -0.01 -0.02 -0.04 2.97 2.97 1x6gA16 CYS 24 HB3 0.07 0.00 0.13 -0.04 2.97 3.13 1x6gA16 GLU 25 H 0.08 0.19 0.14 -0.55 8.60 8.46 1x6gA16 GLU 25 HA 0.18 0.19 0.52 -0.75 4.29 4.43 1x6gA16 GLU 25 HB2 0.05 0.05 0.07 -0.04 2.09 2.22 1x6gA16 GLU 25 HB3 0.08 -0.11 0.07 -0.04 1.99 1.98 1x6gA16 GLU 25 HG2 0.05 -0.02 0.16 -0.04 2.34 2.50 1x6gA16 GLU 25 HG3 0.03 0.02 -0.06 -0.04 2.34 2.29 1x6gA16 HIS 26 H -0.08 0.94 0.30 -0.55 8.41 9.03 1x6gA16 HIS 26 HA -0.19 0.11 0.94 -0.75 4.63 4.74 1x6gA16 HIS 26 HB2 -1.12 -0.01 -0.13 -0.04 3.26 1.96 1x6gA16 HIS 26 HB3 -1.28 -0.11 0.16 -0.04 3.20 1.92 1x6gA16 HIS 26 HD2 -0.15 0.10 -0.01 -0.04 6.97 6.86 1x6gA16 HIS 26 HE1 0.01 0.02 -0.00 -0.04 7.75 7.73 1x6gA16 THR 27 H -0.19 0.13 0.08 -0.55 8.28 7.76 1x6gA16 THR 27 HA -0.12 0.16 0.79 -0.75 4.39 4.46 1x6gA16 THR 27 HB -0.07 0.04 0.04 -0.04 4.32 4.28 1x6gA16 THR 27 HG23 -0.04 -0.02 -0.12 -0.04 1.22 1.00 1x6gA16 ARG 28 H -0.37 0.01 -0.00 -0.55 8.46 7.55 1x6gA16 ARG 28 HA -0.17 0.29 0.99 -0.75 4.34 4.70 1x6gA16 ARG 28 HB2 -0.15 -0.10 0.12 -0.04 1.90 1.74 1x6gA16 ARG 28 HB3 -0.12 0.07 0.07 -0.04 1.80 1.79 1x6gA16 ARG 28 HG2 -0.09 0.07 -0.21 -0.04 1.67 1.40 1x6gA16 ARG 28 HG3 -0.07 -0.04 -0.04 -0.04 1.67 1.47 1x6gA16 ARG 28 HD2 -0.07 0.08 -0.01 -0.04 3.22 3.18 1x6gA16 ARG 28 HD3 -0.06 0.04 0.03 -0.04 3.22 3.18 1x6gA16 PRO 29 HA -0.10 0.04 0.45 -0.51 4.44 4.32 1x6gA16 PRO 29 HB2 0.12 -0.09 -0.19 -0.04 2.28 2.07 1x6gA16 PRO 29 HB3 0.20 0.18 -0.03 -0.04 2.02 2.34 1x6gA16 PRO 29 HG2 -0.01 0.16 -0.33 -0.04 2.03 1.81 1x6gA16 PRO 29 HG3 -0.02 -0.06 -0.85 -0.04 2.03 1.05 1x6gA16 PRO 29 HD2 -0.10 0.13 0.06 -0.04 3.68 3.73 1x6gA16 PRO 29 HD3 -0.19 0.15 -0.41 -0.04 3.65 3.16 1x6gA16 LYS 30 H 0.21 0.03 0.09 -0.55 8.42 8.20 1x6gA16 LYS 30 HA 0.06 0.13 0.33 -0.75 4.32 4.08 1x6gA16 LYS 30 HB2 0.14 -0.06 0.08 -0.04 1.87 1.99 1x6gA16 LYS 30 HB3 0.00 0.06 -0.09 -0.04 1.79 1.73 1x6gA16 LYS 30 HG2 0.07 0.06 0.08 -0.04 1.46 1.62 1x6gA16 LYS 30 HG3 0.17 -0.03 0.03 -0.04 1.46 1.59 1x6gA16 LYS 30 HD2 0.05 -0.04 -0.02 -0.04 1.69 1.64 1x6gA16 LYS 30 HD3 -0.01 0.06 -0.00 -0.04 1.68 1.69 1x6gA16 LYS 30 HE2 0.12 -0.01 0.00 -0.04 2.99 3.05 1x6gA16 LYS 30 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.01 1x6gA16 PRO 31 HA -0.01 0.12 0.56 -0.51 4.44 4.59 1x6gA16 PRO 31 HB2 -0.02 0.03 0.16 -0.04 2.28 2.41 1x6gA16 PRO 31 HB3 -0.01 0.04 0.11 -0.04 2.02 2.12 1x6gA16 PRO 31 HG2 -0.02 0.03 0.12 -0.04 2.03 2.13 1x6gA16 PRO 31 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1x6gA16 PRO 31 HD2 -0.00 0.07 0.12 -0.04 3.68 3.83 1x6gA16 PRO 31 HD3 0.02 0.12 0.18 -0.04 3.65 3.93 1x6gA16 GLY 32 H -0.01 0.29 0.27 -0.55 8.43 8.44 1x6gA16 GLY 32 HA2 -0.01 0.02 0.29 -0.51 4.01 3.80 1x6gA16 GLY 32 HA3 -0.03 0.17 0.85 -0.51 4.01 4.49 1x6gA16 GLU 33 H 0.01 0.32 0.01 -0.55 8.60 8.40 1x6gA16 GLU 33 HA 0.03 0.13 0.98 -0.75 4.29 4.68 1x6gA16 GLU 33 HB2 0.10 -0.00 -0.03 -0.04 2.09 2.11 1x6gA16 GLU 33 HB3 0.21 0.11 0.14 -0.04 1.99 2.40 1x6gA16 GLU 33 HG2 -0.08 0.00 0.01 -0.04 2.34 2.23 1x6gA16 GLU 33 HG3 -0.10 0.00 -0.35 -0.04 2.34 1.86 1x6gA16 LEU 34 H 0.20 0.15 0.15 -0.55 8.37 8.33 1x6gA16 LEU 34 HA 0.09 0.20 0.77 -0.75 4.35 4.66 1x6gA16 LEU 34 HB2 0.13 0.04 -0.16 -0.04 1.64 1.61 1x6gA16 LEU 34 HB3 0.23 -0.06 -0.05 -0.04 1.64 1.71 1x6gA16 LEU 34 HG 0.33 0.18 -0.35 -0.04 1.64 1.76 1x6gA16 LEU 34 HD13 0.06 0.00 -0.02 -0.04 0.93 0.94 1x6gA16 LEU 34 HD23 0.28 -0.05 -0.18 -0.04 0.89 0.90 1x6gA16 ALA 35 H 0.06 0.14 0.15 -0.55 8.40 8.21 1x6gA16 ALA 35 HA -0.12 0.16 0.85 -0.75 4.34 4.48 1x6gA16 ALA 35 HB3 -0.09 0.02 -0.02 -0.04 1.41 1.27 1x6gA16 PHE 36 H -0.40 0.68 0.37 -0.55 8.34 8.44 1x6gA16 PHE 36 HA 0.10 0.03 0.53 -0.75 4.62 4.53 1x6gA16 PHE 36 HB2 0.30 -0.00 0.09 -0.04 3.15 3.50 1x6gA16 PHE 36 HB3 0.40 0.09 -0.14 -0.04 3.06 3.36 1x6gA16 PHE 36 HD2 0.15 0.12 -0.41 -0.04 7.28 7.11 1x6gA16 PHE 36 HE2 0.09 0.04 -0.10 -0.04 7.38 7.37 1x6gA16 PHE 36 HZ -0.10 -0.04 -0.04 -0.04 7.32 7.10 1x6gA16 ARG 37 H 0.37 0.10 0.12 -0.55 8.46 8.49 1x6gA16 ARG 37 HA 0.12 0.11 0.80 -0.75 4.34 4.62 1x6gA16 ARG 37 HB2 0.15 -0.00 -0.01 -0.04 1.90 2.00 1x6gA16 ARG 37 HB3 0.10 0.07 0.00 -0.04 1.80 1.93 1x6gA16 ARG 37 HG2 0.07 0.05 -0.03 -0.04 1.67 1.72 1x6gA16 ARG 37 HG3 0.05 0.01 -0.01 -0.04 1.67 1.68 1x6gA16 ARG 37 HD2 0.04 0.09 -0.49 -0.04 3.22 2.81 1x6gA16 ARG 37 HD3 0.10 -0.10 -0.14 -0.04 3.22 3.04 1x6gA16 LYS 38 H 0.10 0.13 0.03 -0.55 8.42 8.12 1x6gA16 LYS 38 HA 0.14 0.34 0.24 -0.75 4.32 4.28 1x6gA16 LYS 38 HB2 0.08 -0.16 -0.42 -0.04 1.87 1.34 1x6gA16 LYS 38 HB3 0.06 -0.00 0.03 -0.04 1.79 1.84 1x6gA16 LYS 38 HG2 0.04 0.09 -0.49 -0.04 1.46 1.06 1x6gA16 LYS 38 HG3 0.05 0.08 -0.56 -0.04 1.46 0.99 1x6gA16 LYS 38 HD2 0.04 -0.08 -0.04 -0.04 1.69 1.57 1x6gA16 LYS 38 HD3 0.03 0.01 -0.09 -0.04 1.68 1.58 1x6gA16 LYS 38 HE2 0.03 0.34 0.06 -0.04 2.99 3.37 1x6gA16 LYS 38 HE3 0.03 -0.12 0.07 -0.04 2.99 2.94 1x6gA16 GLY 39 H 0.05 0.13 0.17 -0.55 8.43 8.23 1x6gA16 GLY 39 HA2 -0.02 0.09 0.30 -0.51 4.01 3.87 1x6gA16 GLY 39 HA3 0.01 0.15 0.70 -0.51 4.01 4.36 1x6gA16 ASP 40 H -0.02 0.01 0.23 -0.55 8.40 8.07 1x6gA16 ASP 40 HA -0.03 0.21 0.95 -0.75 4.63 5.00 1x6gA16 ASP 40 HB2 0.08 0.12 0.14 -0.04 2.71 3.02 1x6gA16 ASP 40 HB3 -0.24 0.05 -0.06 -0.04 2.70 2.41 1x6gA16 VAL 41 H -0.13 0.11 0.24 -0.55 8.24 7.91 1x6gA16 VAL 41 HA -0.18 0.31 0.90 -0.75 4.13 4.40 1x6gA16 VAL 41 HB -0.17 -0.06 0.18 -0.04 2.12 2.03 1x6gA16 VAL 41 HG13 -0.16 0.03 0.00 -0.04 0.97 0.81 1x6gA16 VAL 41 HG23 -0.13 0.02 -0.05 -0.04 0.95 0.75 1x6gA16 VAL 42 H -0.18 0.28 0.41 -0.55 8.24 8.20 1x6gA16 VAL 42 HA -0.11 0.26 0.87 -0.75 4.13 4.40 1x6gA16 VAL 42 HB -0.09 -0.16 -0.02 -0.04 2.12 1.81 1x6gA16 VAL 42 HG13 -0.23 0.02 -0.28 -0.04 0.97 0.44 1x6gA16 VAL 42 HG23 -0.20 0.02 -0.10 -0.04 0.95 0.63 1x6gA16 THR 43 H -0.04 0.07 0.26 -0.55 8.28 8.02 1x6gA16 THR 43 HA -0.08 0.34 0.88 -0.75 4.39 4.78 1x6gA16 THR 43 HB -0.00 -0.03 0.08 -0.04 4.32 4.32 1x6gA16 THR 43 HG23 -0.01 0.05 -0.17 -0.04 1.22 1.05 1x6gA16 ILE 44 H -0.07 0.77 0.13 -0.55 8.25 8.53 1x6gA16 ILE 44 HA 0.03 0.03 0.46 -0.75 4.18 3.94 1x6gA16 ILE 44 HB 0.00 -0.21 0.34 -0.04 1.89 1.97 1x6gA16 ILE 44 HG12 -0.15 0.15 -0.09 -0.04 1.49 1.37 1x6gA16 ILE 44 HG13 -0.08 0.02 -0.12 -0.04 1.21 0.99 1x6gA16 ILE 44 HG23 0.11 0.03 -0.41 -0.04 0.93 0.62 1x6gA16 ILE 44 HD13 -0.13 -0.02 -0.18 -0.04 0.88 0.52 1x6gA16 LEU 45 H 0.06 0.49 0.61 -0.55 8.37 8.98 1x6gA16 LEU 45 HA 0.04 0.06 0.50 -0.75 4.35 4.19 1x6gA16 LEU 45 HB2 0.07 -0.03 0.03 -0.04 1.64 1.67 1x6gA16 LEU 45 HB3 0.05 -0.03 -0.03 -0.04 1.64 1.59 1x6gA16 LEU 45 HG 0.04 0.08 -0.01 -0.04 1.64 1.71 1x6gA16 LEU 45 HD13 0.05 0.02 -0.35 -0.04 0.93 0.61 1x6gA16 LEU 45 HD23 0.03 -0.01 -0.08 -0.04 0.89 0.80 1x6gA16 GLU 46 H 0.10 0.26 0.19 -0.55 8.60 8.60 1x6gA16 GLU 46 HA 0.07 0.25 0.88 -0.75 4.29 4.74 1x6gA16 GLU 46 HB2 0.06 -0.05 -0.07 -0.04 2.09 1.99 1x6gA16 GLU 46 HB3 0.07 0.11 0.00 -0.04 1.99 2.13 1x6gA16 GLU 46 HG2 0.04 0.00 0.02 -0.04 2.34 2.36 1x6gA16 GLU 46 HG3 0.05 -0.08 0.15 -0.04 2.34 2.41 1x6gA16 ALA 47 H 0.08 0.14 0.13 -0.55 8.40 8.20 1x6gA16 ALA 47 HA 0.23 0.14 0.63 -0.75 4.34 4.59 1x6gA16 ALA 47 HB3 0.08 0.04 0.08 -0.04 1.41 1.56 1x6gA16 CYS 48 H -0.03 0.11 0.19 -0.55 8.50 8.23 1x6gA16 CYS 48 HA -0.18 0.00 0.45 -0.75 4.58 4.10 1x6gA16 CYS 48 HB2 -0.34 -0.21 0.14 -0.04 2.97 2.51 1x6gA16 CYS 48 HB3 -1.30 0.01 0.22 -0.04 2.97 1.87 1x6gA16 GLU 49 H 0.00 0.08 0.00 -0.55 8.60 8.13 1x6gA16 GLU 49 HA -0.01 0.27 0.92 -0.75 4.29 4.72 1x6gA16 GLU 49 HB2 0.02 0.12 -0.03 -0.04 2.09 2.16 1x6gA16 GLU 49 HB3 0.01 -0.06 0.12 -0.04 1.99 2.02 1x6gA16 GLU 49 HG2 -0.00 -0.02 0.06 -0.04 2.34 2.33 1x6gA16 GLU 49 HG3 -0.01 0.00 0.08 -0.04 2.34 2.37 1x6gA16 ASN 50 H -0.01 0.12 -0.32 -0.55 8.53 7.77 1x6gA16 ASN 50 HA 0.01 0.17 0.45 -0.75 4.76 4.64 1x6gA16 ASN 50 HB2 0.06 0.03 -0.41 -0.04 2.88 2.52 1x6gA16 ASN 50 HB3 0.22 -0.23 -0.03 -0.04 2.79 2.70 1x6gA16 ASN 50 HD21 -0.05 0.27 0.18 -0.04 7.03 7.39 1x6gA16 ASN 50 HD22 -0.05 -0.01 0.04 -0.04 7.74 7.67 1x6gA16 LYS 51 H 0.05 0.01 0.00 -0.55 8.42 7.93 1x6gA16 LYS 51 HA -0.03 0.10 0.36 -0.75 4.32 4.00 1x6gA16 LYS 51 HB2 0.05 -0.02 -0.38 -0.04 1.87 1.48 1x6gA16 LYS 51 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.75 1x6gA16 LYS 51 HG2 -0.00 -0.00 0.21 -0.04 1.46 1.63 1x6gA16 LYS 51 HG3 0.01 0.02 0.16 -0.04 1.46 1.61 1x6gA16 LYS 51 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1x6gA16 LYS 51 HD3 -0.02 -0.05 0.06 -0.04 1.68 1.63 1x6gA16 LYS 51 HE2 -0.01 0.01 0.03 -0.04 2.99 2.98 1x6gA16 LYS 51 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1x6gA16 SER 52 H 0.14 0.19 -0.02 -0.55 8.46 8.23 1x6gA16 SER 52 HA -0.12 0.30 1.00 -0.75 4.49 4.93 1x6gA16 SER 52 HB2 -0.08 0.11 -0.02 -0.04 3.95 3.92 1x6gA16 SER 52 HB3 -0.07 0.04 0.11 -0.04 3.93 3.97 1x6gA16 TRP 53 H -0.05 0.26 -0.08 -0.55 7.97 7.54 1x6gA16 TRP 53 HA 0.04 0.23 0.86 -0.75 4.62 5.00 1x6gA16 TRP 53 HB2 -0.04 -0.14 -0.12 -0.04 3.23 2.89 1x6gA16 TRP 53 HB3 0.01 0.06 -0.06 -0.04 3.23 3.21 1x6gA16 TRP 53 HD1 -0.01 -0.21 -0.29 -0.04 7.22 6.66 1x6gA16 TRP 53 HE1 0.01 0.02 -0.06 -0.04 10.20 10.13 1x6gA16 TRP 53 HE3 0.08 0.03 -0.65 -0.04 7.59 7.00 1x6gA16 TRP 53 HZ2 0.04 0.02 -0.03 -0.04 7.44 7.43 1x6gA16 TRP 53 HZ3 0.11 0.14 -0.21 -0.04 7.13 7.13 1x6gA16 TRP 53 HH2 0.08 -0.01 -0.03 -0.04 7.19 7.19 1x6gA16 TYR 54 H 0.41 0.90 0.34 -0.55 8.29 9.39 1x6gA16 TYR 54 HA 0.15 0.10 0.76 -0.75 4.56 4.83 1x6gA16 TYR 54 HB2 0.13 -0.00 -0.18 -0.04 3.06 2.97 1x6gA16 TYR 54 HB3 0.13 0.06 -0.20 -0.04 2.98 2.93 1x6gA16 TYR 54 HD2 0.12 0.02 -0.10 -0.04 7.15 7.15 1x6gA16 TYR 54 HE2 0.02 0.07 0.06 -0.04 6.85 6.96 1x6gA16 ARG 55 H 0.25 0.30 -0.00 -0.55 8.46 8.46 1x6gA16 ARG 55 HA 0.16 0.26 1.00 -0.75 4.34 5.01 1x6gA16 ARG 55 HB2 0.10 -0.01 -0.05 -0.04 1.90 1.91 1x6gA16 ARG 55 HB3 0.11 -0.12 0.14 -0.04 1.80 1.88 1x6gA16 ARG 55 HG2 0.08 0.01 -0.17 -0.04 1.67 1.55 1x6gA16 ARG 55 HG3 0.09 0.08 -0.10 -0.04 1.67 1.69 1x6gA16 ARG 55 HD2 0.05 0.02 -0.11 -0.04 3.22 3.13 1x6gA16 ARG 55 HD3 0.06 -0.01 -0.07 -0.04 3.22 3.15 1x6gA16 VAL 56 H 0.12 0.39 0.26 -0.55 8.24 8.45 1x6gA16 VAL 56 HA 0.05 0.24 1.06 -0.75 4.13 4.72 1x6gA16 VAL 56 HB -0.03 -0.10 -0.15 -0.04 2.12 1.79 1x6gA16 VAL 56 HG13 0.02 0.03 -0.47 -0.04 0.97 0.51 1x6gA16 VAL 56 HG23 -0.00 0.01 -0.27 -0.04 0.95 0.65 1x6gA16 LYS 57 H 0.01 0.10 0.29 -0.55 8.42 8.26 1x6gA16 LYS 57 HA 0.08 0.28 1.15 -0.75 4.32 5.08 1x6gA16 LYS 57 HB2 0.04 -0.01 -0.08 -0.04 1.87 1.78 1x6gA16 LYS 57 HB3 0.03 -0.06 0.10 -0.04 1.79 1.82 1x6gA16 LYS 57 HG2 0.06 0.12 -0.24 -0.04 1.46 1.37 1x6gA16 LYS 57 HG3 0.05 0.01 -0.17 -0.04 1.46 1.30 1x6gA16 LYS 57 HD2 0.03 -0.05 -0.08 -0.04 1.69 1.55 1x6gA16 LYS 57 HD3 0.04 -0.07 -0.14 -0.04 1.68 1.46 1x6gA16 LYS 57 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.90 1x6gA16 LYS 57 HE3 0.03 0.16 -0.10 -0.04 2.99 3.04 1x6gA16 HIS 58 H 0.17 0.49 0.18 -0.55 8.41 8.71 1x6gA16 HIS 58 HA 0.05 0.09 0.56 -0.75 4.63 4.57 1x6gA16 HIS 58 HB2 0.08 0.08 0.08 -0.04 3.26 3.46 1x6gA16 HIS 58 HB3 0.05 -0.26 0.13 -0.04 3.20 3.08 1x6gA16 HIS 58 HD2 0.19 0.06 -0.03 -0.04 6.97 7.14 1x6gA16 HIS 58 HE1 0.09 0.01 0.08 -0.04 7.75 7.89 1x6gA16 HIS 59 H -0.04 0.36 0.33 -0.55 8.41 8.51 1x6gA16 HIS 59 HA 0.01 0.14 0.37 -0.75 4.63 4.40 1x6gA16 HIS 59 HB2 -0.05 0.05 0.10 -0.04 3.26 3.32 1x6gA16 HIS 59 HB3 -0.07 -0.05 0.29 -0.04 3.20 3.33 1x6gA16 HIS 59 HD2 -0.01 0.02 -0.03 -0.04 6.97 6.91 1x6gA16 HIS 59 HE1 0.01 -0.00 -0.02 -0.04 7.75 7.69 1x6gA16 THR 60 H 0.27 0.06 0.09 -0.55 8.28 8.15 1x6gA16 THR 60 HA -0.14 0.10 0.35 -0.75 4.39 3.95 1x6gA16 THR 60 HB 0.28 -0.13 0.15 -0.04 4.32 4.58 1x6gA16 THR 60 HG23 0.06 0.02 -0.04 -0.04 1.22 1.22 1x6gA16 SER 61 H 0.35 -0.05 -0.17 -0.55 8.46 8.04 1x6gA16 SER 61 HA -0.03 0.06 0.33 -0.75 4.49 4.09 1x6gA16 SER 61 HB2 -0.42 -0.09 0.10 -0.04 3.95 3.51 1x6gA16 SER 61 HB3 -0.03 -0.16 0.02 -0.04 3.93 3.72 1x6gA16 GLY 62 H 0.13 0.21 -0.26 -0.55 8.43 7.97 1x6gA16 GLY 62 HA2 0.02 0.15 0.37 -0.51 4.01 4.05 1x6gA16 GLY 62 HA3 -0.00 0.09 0.64 -0.51 4.01 4.23 1x6gA16 GLN 63 H 0.08 -0.13 -0.08 -0.55 8.47 7.79 1x6gA16 GLN 63 HA 0.04 0.27 0.81 -0.75 4.36 4.72 1x6gA16 GLN 63 HB2 0.05 -0.08 -0.03 -0.04 2.15 2.05 1x6gA16 GLN 63 HB3 0.03 0.01 0.11 -0.04 2.02 2.13 1x6gA16 GLN 63 HG2 0.01 0.10 -0.14 -0.04 2.40 2.32 1x6gA16 GLN 63 HG3 0.01 -0.06 -0.32 -0.04 2.39 1.97 1x6gA16 GLN 63 HE21 -0.01 -0.00 0.00 -0.04 6.97 6.92 1x6gA16 GLN 63 HE22 0.01 0.03 -0.01 -0.04 7.69 7.68 1x6gA16 GLU 64 H 0.05 0.25 0.15 -0.55 8.60 8.51 1x6gA16 GLU 64 HA 0.09 0.20 1.08 -0.75 4.29 4.91 1x6gA16 GLU 64 HB2 0.04 -0.02 0.09 -0.04 2.09 2.16 1x6gA16 GLU 64 HB3 0.06 0.02 -0.00 -0.04 1.99 2.02 1x6gA16 GLU 64 HG2 0.05 0.02 -0.07 -0.04 2.34 2.30 1x6gA16 GLU 64 HG3 0.05 0.01 -0.67 -0.04 2.34 1.69 1x6gA16 GLY 65 H 0.11 0.37 0.24 -0.55 8.43 8.61 1x6gA16 GLY 65 HA2 0.07 0.22 0.70 -0.51 4.01 4.49 1x6gA16 GLY 65 HA3 0.12 -0.04 0.27 -0.51 4.01 3.85 1x6gA16 LEU 66 H 0.09 0.18 0.20 -0.55 8.37 8.29 1x6gA16 LEU 66 HA 0.20 0.18 0.72 -0.75 4.35 4.69 1x6gA16 LEU 66 HB2 -0.10 0.01 0.12 -0.04 1.64 1.62 1x6gA16 LEU 66 HB3 0.09 -0.02 -0.05 -0.04 1.64 1.62 1x6gA16 LEU 66 HG 0.00 -0.00 -0.04 -0.04 1.64 1.55 1x6gA16 LEU 66 HD13 -0.19 0.02 -0.04 -0.04 0.93 0.67 1x6gA16 LEU 66 HD23 0.07 -0.00 -0.18 -0.04 0.89 0.73 1x6gA16 LEU 67 H 0.37 1.01 0.46 -0.55 8.37 9.66 1x6gA16 LEU 67 HA 0.41 0.19 0.92 -0.75 4.35 5.12 1x6gA16 LEU 67 HB2 0.15 0.06 -0.01 -0.04 1.64 1.80 1x6gA16 LEU 67 HB3 0.09 0.00 -0.19 -0.04 1.64 1.50 1x6gA16 LEU 67 HG 0.09 0.04 -0.16 -0.04 1.64 1.57 1x6gA16 LEU 67 HD13 -0.24 -0.01 -0.20 -0.04 0.93 0.44 1x6gA16 LEU 67 HD23 -0.31 0.02 -0.06 -0.04 0.89 0.50 1x6gA16 ALA 68 H -0.04 0.19 0.08 -0.55 8.40 8.09 1x6gA16 ALA 68 HA -1.29 0.21 0.65 -0.75 4.34 3.15 1x6gA16 ALA 68 HB3 -0.64 0.02 0.02 -0.04 1.41 0.76 1x6gA16 ALA 69 H -0.36 0.47 -0.24 -0.55 8.40 7.73 1x6gA16 ALA 69 HA 0.33 0.09 0.23 -0.75 4.34 4.24 1x6gA16 ALA 69 HB3 0.05 0.00 -0.08 -0.04 1.41 1.34 1x6gA16 GLY 70 H -0.23 0.03 -0.59 -0.55 8.43 7.10 1x6gA16 GLY 70 HA2 -0.03 0.23 0.74 -0.51 4.01 4.44 1x6gA16 GLY 70 HA3 -0.10 0.02 0.30 -0.51 4.01 3.72 1x6gA16 ALA 71 H -0.02 0.29 -0.45 -0.55 8.40 7.68 1x6gA16 ALA 71 HA -0.02 0.12 0.54 -0.75 4.34 4.23 1x6gA16 ALA 71 HB3 -0.05 -0.00 0.03 -0.04 1.41 1.35 1x6gA16 LEU 72 H 0.07 0.22 0.03 -0.55 8.37 8.15 1x6gA16 LEU 72 HA -0.11 0.25 0.84 -0.75 4.35 4.57 1x6gA16 LEU 72 HB2 0.21 0.03 -0.05 -0.04 1.64 1.79 1x6gA16 LEU 72 HB3 -0.26 -0.01 -0.01 -0.04 1.64 1.32 1x6gA16 LEU 72 HG -0.04 0.06 -0.50 -0.04 1.64 1.13 1x6gA16 LEU 72 HD13 0.07 -0.02 -0.32 -0.04 0.93 0.61 1x6gA16 LEU 72 HD23 -0.25 0.02 -0.22 -0.04 0.89 0.40 1x6gA16 ARG 73 H -0.25 0.19 0.35 -0.55 8.46 8.20 1x6gA16 ARG 73 HA 0.07 0.20 0.84 -0.75 4.34 4.69 1x6gA16 ARG 73 HB2 -0.03 -0.01 0.04 -0.04 1.90 1.86 1x6gA16 ARG 73 HB3 -0.02 0.01 -0.23 -0.04 1.80 1.52 1x6gA16 ARG 73 HG2 -0.08 0.06 -0.37 -0.04 1.67 1.24 1x6gA16 ARG 73 HG3 -0.17 -0.33 -0.05 -0.04 1.67 1.07 1x6gA16 ARG 73 HD2 -0.12 -0.03 -0.62 -0.04 3.22 2.42 1x6gA16 ARG 73 HD3 -0.06 0.05 -0.19 -0.04 3.22 2.97 1x6gA16 GLU 74 H -0.03 0.19 0.11 -0.55 8.60 8.32 1x6gA16 GLU 74 HA -0.49 0.17 0.84 -0.75 4.29 4.05 1x6gA16 GLU 74 HB2 0.14 -0.04 0.10 -0.04 2.09 2.26 1x6gA16 GLU 74 HB3 -0.00 0.02 0.13 -0.04 1.99 2.09 1x6gA16 GLU 74 HG2 -0.16 0.09 0.03 -0.04 2.34 2.26 1x6gA16 GLU 74 HG3 -0.09 -0.02 0.05 -0.04 2.34 2.24 1x6gA16 ARG 75 H -0.29 0.17 0.04 -0.55 8.46 7.83 1x6gA16 ARG 75 HA -0.13 0.02 0.22 -0.75 4.34 3.70 1x6gA16 ARG 75 HB2 -0.18 -0.05 -0.07 -0.04 1.90 1.57 1x6gA16 ARG 75 HB3 -0.16 -0.02 0.00 -0.04 1.80 1.59 1x6gA16 ARG 75 HG2 -0.09 0.01 -0.35 -0.04 1.67 1.19 1x6gA16 ARG 75 HG3 -0.10 0.01 -0.03 -0.04 1.67 1.52 1x6gA16 ARG 75 HD2 -0.13 -0.04 -0.05 -0.04 3.22 2.96 1x6gA16 ARG 75 HD3 -0.11 -0.01 -0.05 -0.04 3.22 3.00 1x6gA16 SER 76 H -0.07 0.23 0.17 -0.55 8.46 8.23 1x6gA16 SER 76 HA -0.05 0.09 0.70 -0.75 4.49 4.49 1x6gA16 SER 76 HB2 -0.04 -0.04 -0.02 -0.04 3.95 3.82 1x6gA16 SER 76 HB3 -0.03 0.08 0.02 -0.04 3.93 3.96 1x6gA16 GLY 77 H -0.03 0.08 0.13 -0.55 8.43 8.06 1x6gA16 GLY 77 HA2 -0.04 0.02 0.41 -0.51 4.01 3.90 1x6gA16 GLY 77 HA3 -0.03 0.04 0.35 -0.51 4.01 3.87 1x6gA16 PRO 78 HA -0.02 0.11 0.46 -0.51 4.44 4.48 1x6gA16 PRO 78 HB2 -0.02 -0.02 0.09 -0.04 2.28 2.29 1x6gA16 PRO 78 HB3 -0.02 0.02 0.12 -0.04 2.02 2.10 1x6gA16 PRO 78 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 1x6gA16 PRO 78 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 1x6gA16 PRO 78 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 1x6gA16 PRO 78 HD3 -0.03 0.10 0.22 -0.04 3.65 3.90 1x6gA16 SER 79 H -0.01 0.05 0.09 -0.55 8.46 8.04 1x6gA16 SER 79 HA -0.01 -0.06 0.39 -0.75 4.49 4.07 1x6gA16 SER 79 HB2 -0.01 0.22 -0.03 -0.04 3.95 4.08 1x6gA16 SER 79 HB3 -0.01 -0.01 -0.00 -0.04 3.93 3.87 1x6gA16 SER 80 H -0.01 0.16 0.04 -0.55 8.46 8.11 1x6gA16 SER 80 HA -0.01 0.12 0.59 -0.75 4.49 4.43 1x6gA16 SER 80 HB2 -0.01 -0.04 -0.28 -0.04 3.95 3.58 1x6gA16 SER 80 HB3 -0.01 -0.04 -0.07 -0.04 3.93 3.78 1x6gA16 GLY 81 H -0.00 0.21 0.01 -0.55 8.43 8.09 1x6gA16 GLY 81 HA2 -0.00 0.08 0.15 -0.51 4.01 3.73 1x6gA16 GLY 81 HA3 -0.00 0.18 0.49 -0.51 4.01 4.16