============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 9 1.000 0.256 2.622 -4.414 -99.200 -91.000 TYR 21 0.840 -3.805 -11.720 -3.028 -99.200 -91.000 PHE 22 1.000 -3.123 -4.454 -0.501 -99.200 -91.000 TYR 31 0.840 -3.712 8.942 4.251 -99.200 -91.000 HIS 35 0.900 3.290 5.224 9.948 -99.200 -91.000 TYR 36 0.840 0.719 -2.674 7.762 -99.200 -91.000 PHE 50 1.000 1.999 -8.979 -8.553 -99.200 -91.000 HIS 52 0.900 11.371 -3.199 -5.339 -99.200 -91.000 TRP 55 1.040 7.339 -0.416 0.753 -99.200 -91.000 TRP6 55 1.020 9.682 0.008 0.481 -99.200 -91.000 HIS 61 0.900 0.250 9.641 -1.837 -99.200 -91.000 HIS 65 0.900 -0.181 15.103 2.065 -99.200 -91.000 PHE 67 1.000 0.576 14.675 8.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rg6A12 PRO 5 HA -0.00 -0.11 0.20 -0.51 4.44 4.02 1rg6A12 PRO 5 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 1rg6A12 PRO 5 HB3 -0.00 -0.00 0.05 -0.04 2.02 2.02 1rg6A12 PRO 5 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 1rg6A12 PRO 5 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 1rg6A12 PRO 5 HD2 0.01 0.02 -0.02 -0.04 3.68 3.65 1rg6A12 PRO 5 HD3 0.00 0.01 0.02 -0.04 3.65 3.64 1rg6A12 THR 6 H 0.01 0.11 0.08 -0.55 8.28 7.94 1rg6A12 THR 6 HA 0.01 0.14 0.38 -0.75 4.39 4.17 1rg6A12 THR 6 HB 0.01 0.07 0.12 -0.04 4.32 4.48 1rg6A12 THR 6 HG23 0.10 -0.10 0.05 -0.04 1.22 1.23 1rg6A12 ASP 7 H 0.03 0.01 -0.18 -0.55 8.40 7.71 1rg6A12 ASP 7 HA 0.02 -0.03 0.26 -0.75 4.63 4.13 1rg6A12 ASP 7 HB2 0.01 0.32 -0.28 -0.04 2.71 2.72 1rg6A12 ASP 7 HB3 0.00 -0.07 0.20 -0.04 2.70 2.79 1rg6A12 CYS 8 H 0.05 0.01 -0.23 -0.55 8.50 7.79 1rg6A12 CYS 8 HA -0.02 0.21 0.57 -0.75 4.58 4.59 1rg6A12 CYS 8 HB2 0.00 -0.10 0.08 -0.04 2.97 2.92 1rg6A12 CYS 8 HB3 -0.15 -0.03 0.21 -0.04 2.97 2.97 1rg6A12 SER 9 H -0.01 0.46 -0.26 -0.55 8.46 8.09 1rg6A12 SER 9 HA -0.03 0.10 0.35 -0.75 4.49 4.15 1rg6A12 SER 9 HB2 -0.02 -0.08 0.15 -0.04 3.95 3.95 1rg6A12 SER 9 HB3 -0.01 0.11 0.13 -0.04 3.93 4.12 1rg6A12 ILE 10 H -0.07 0.23 -0.12 -0.55 8.25 7.74 1rg6A12 ILE 10 HA -0.14 0.12 0.33 -0.75 4.18 3.73 1rg6A12 ILE 10 HB -0.12 0.01 0.03 -0.04 1.89 1.78 1rg6A12 ILE 10 HG12 -0.11 -0.16 -0.37 -0.04 1.49 0.80 1rg6A12 ILE 10 HG13 -0.18 0.20 -0.18 -0.04 1.21 1.00 1rg6A12 ILE 10 HG23 -0.53 0.02 -0.13 -0.04 0.93 0.25 1rg6A12 ILE 10 HD13 -0.32 0.06 -0.33 -0.04 0.88 0.25 1rg6A12 VAL 11 H -0.03 0.10 -0.15 -0.55 8.24 7.60 1rg6A12 VAL 11 HA -0.01 0.04 0.32 -0.75 4.13 3.72 1rg6A12 VAL 11 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 1rg6A12 VAL 11 HG13 -0.00 0.03 -0.10 -0.04 0.97 0.86 1rg6A12 VAL 11 HG23 -0.00 0.01 0.03 -0.04 0.95 0.95 1rg6A12 SER 12 H -0.01 0.09 -0.34 -0.55 8.46 7.66 1rg6A12 SER 12 HA -0.01 0.06 0.36 -0.75 4.49 4.14 1rg6A12 SER 12 HB2 -0.01 0.09 -0.01 -0.04 3.95 3.98 1rg6A12 SER 12 HB3 -0.01 0.05 -0.02 -0.04 3.93 3.91 1rg6A12 PHE 13 H 0.08 0.24 -0.33 -0.55 8.34 7.78 1rg6A12 PHE 13 HA -0.11 0.06 0.36 -0.75 4.62 4.17 1rg6A12 PHE 13 HB2 -0.19 0.04 0.07 -0.04 3.15 3.03 1rg6A12 PHE 13 HB3 -0.17 0.06 0.14 -0.04 3.06 3.04 1rg6A12 PHE 13 HD2 -0.18 -0.03 -0.08 -0.04 7.28 6.95 1rg6A12 PHE 13 HE2 -0.09 0.07 -0.21 -0.04 7.38 7.10 1rg6A12 PHE 13 HZ -0.10 -0.03 -0.05 -0.04 7.32 7.10 1rg6A12 LEU 14 H 0.03 0.45 -0.10 -0.55 8.37 8.20 1rg6A12 LEU 14 HA -0.18 -0.02 0.36 -0.75 4.35 3.76 1rg6A12 LEU 14 HB2 -0.01 0.10 0.14 -0.04 1.64 1.82 1rg6A12 LEU 14 HB3 0.00 -0.02 -0.15 -0.04 1.64 1.44 1rg6A12 LEU 14 HG 0.04 0.08 0.01 -0.04 1.64 1.73 1rg6A12 LEU 14 HD13 -0.03 -0.05 -0.18 -0.04 0.93 0.63 1rg6A12 LEU 14 HD23 0.08 -0.01 -0.10 -0.04 0.89 0.81 1rg6A12 ALA 15 H -0.05 0.37 -0.21 -0.55 8.40 7.97 1rg6A12 ALA 15 HA -0.04 0.02 0.38 -0.75 4.34 3.95 1rg6A12 ALA 15 HB3 -0.03 0.02 0.10 -0.04 1.41 1.46 1rg6A12 ARG 16 H -0.11 0.54 -0.15 -0.55 8.46 8.18 1rg6A12 ARG 16 HA -0.07 -0.00 0.40 -0.75 4.34 3.92 1rg6A12 ARG 16 HB2 -0.22 0.19 0.19 -0.04 1.90 2.02 1rg6A12 ARG 16 HB3 -0.12 -0.05 0.06 -0.04 1.80 1.65 1rg6A12 ARG 16 HG2 -0.06 0.10 0.12 -0.04 1.67 1.80 1rg6A12 ARG 16 HG3 -0.04 -0.08 -0.02 -0.04 1.67 1.49 1rg6A12 ARG 16 HD2 -0.03 -0.01 0.03 -0.04 3.22 3.16 1rg6A12 ARG 16 HD3 -0.04 -0.00 0.05 -0.04 3.22 3.18 1rg6A12 LEU 17 H -0.23 0.33 -0.44 -0.55 8.37 7.48 1rg6A12 LEU 17 HA -0.14 0.10 0.60 -0.75 4.35 4.15 1rg6A12 LEU 17 HB2 -0.44 0.03 0.08 -0.04 1.64 1.27 1rg6A12 LEU 17 HB3 -0.20 -0.03 0.06 -0.04 1.64 1.43 1rg6A12 LEU 17 HG -0.10 -0.01 0.16 -0.04 1.64 1.65 1rg6A12 LEU 17 HD13 -0.17 -0.00 0.04 -0.04 0.93 0.76 1rg6A12 LEU 17 HD23 -0.08 -0.04 -0.14 -0.04 0.89 0.60 1rg6A12 GLY 18 H -0.07 0.51 -0.58 -0.55 8.43 7.73 1rg6A12 GLY 18 HA2 -0.02 0.02 0.31 -0.51 4.01 3.81 1rg6A12 GLY 18 HA3 -0.02 0.00 0.42 -0.51 4.01 3.90 1rg6A12 CYS 19 H -0.04 0.73 -0.11 -0.55 8.50 8.54 1rg6A12 CYS 19 HA 0.08 0.11 0.87 -0.75 4.58 4.88 1rg6A12 CYS 19 HB2 0.00 0.10 0.03 -0.04 2.97 3.06 1rg6A12 CYS 19 HB3 0.14 -0.23 -0.02 -0.04 2.97 2.81 1rg6A12 SER 20 H 0.07 0.11 0.11 -0.55 8.46 8.20 1rg6A12 SER 20 HA 0.03 0.08 0.50 -0.75 4.49 4.35 1rg6A12 SER 20 HB2 0.02 0.05 -0.48 -0.04 3.95 3.50 1rg6A12 SER 20 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 1rg6A12 SER 21 H 0.03 0.05 0.17 -0.55 8.46 8.16 1rg6A12 SER 21 HA 0.01 0.28 0.89 -0.75 4.49 4.91 1rg6A12 SER 21 HB2 -0.03 0.08 0.11 -0.04 3.95 4.06 1rg6A12 SER 21 HB3 0.02 0.05 0.02 -0.04 3.93 3.98 1rg6A12 CYS 22 H 0.01 0.02 0.04 -0.55 8.50 8.03 1rg6A12 CYS 22 HA 0.27 0.25 0.71 -0.75 4.58 5.05 1rg6A12 CYS 22 HB2 0.11 -0.00 0.01 -0.04 2.97 3.04 1rg6A12 CYS 22 HB3 0.13 0.07 0.07 -0.04 2.97 3.19 1rg6A12 LEU 23 H 0.12 0.08 -0.36 -0.55 8.37 7.66 1rg6A12 LEU 23 HA 0.22 0.07 0.30 -0.75 4.35 4.20 1rg6A12 LEU 23 HB2 0.05 0.02 -0.02 -0.04 1.64 1.65 1rg6A12 LEU 23 HB3 0.06 0.07 -0.05 -0.04 1.64 1.68 1rg6A12 LEU 23 HG 0.07 0.01 -0.24 -0.04 1.64 1.43 1rg6A12 LEU 23 HD13 -0.00 -0.00 -0.09 -0.04 0.93 0.79 1rg6A12 LEU 23 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 1rg6A12 ASP 24 H 0.07 0.16 -0.32 -0.55 8.40 7.75 1rg6A12 ASP 24 HA -0.01 0.04 0.32 -0.75 4.63 4.22 1rg6A12 ASP 24 HB2 -0.08 0.02 0.05 -0.04 2.71 2.65 1rg6A12 ASP 24 HB3 -0.31 0.05 -0.01 -0.04 2.70 2.39 1rg6A12 TYR 25 H 0.18 0.17 -0.45 -0.55 8.29 7.63 1rg6A12 TYR 25 HA -0.07 0.07 0.37 -0.75 4.56 4.19 1rg6A12 TYR 25 HB2 -0.19 0.08 0.09 -0.04 3.06 3.00 1rg6A12 TYR 25 HB3 -0.25 0.24 0.02 -0.04 2.98 2.95 1rg6A12 TYR 25 HD2 -0.06 0.03 0.04 -0.04 7.15 7.12 1rg6A12 TYR 25 HE2 -0.08 0.05 0.05 -0.04 6.85 6.83 1rg6A12 PHE 26 H 0.37 0.25 -0.20 -0.55 8.34 8.21 1rg6A12 PHE 26 HA 0.04 0.06 0.47 -0.75 4.62 4.45 1rg6A12 PHE 26 HB2 0.04 0.08 0.19 -0.04 3.15 3.42 1rg6A12 PHE 26 HB3 0.01 0.14 0.09 -0.04 3.06 3.26 1rg6A12 PHE 26 HD2 0.04 0.07 0.04 -0.04 7.28 7.39 1rg6A12 PHE 26 HE2 0.03 -0.03 -0.08 -0.04 7.38 7.26 1rg6A12 PHE 26 HZ 0.08 -0.00 -0.08 -0.04 7.32 7.28 1rg6A12 THR 27 H 0.17 0.39 -0.11 -0.55 8.28 8.17 1rg6A12 THR 27 HA 0.06 0.02 0.39 -0.75 4.39 4.11 1rg6A12 THR 27 HB 0.02 -0.01 0.02 -0.04 4.32 4.31 1rg6A12 THR 27 HG23 0.06 0.04 -0.01 -0.04 1.22 1.27 1rg6A12 THR 28 H 0.00 0.52 -0.17 -0.55 8.28 8.08 1rg6A12 THR 28 HA -0.01 0.01 0.39 -0.75 4.39 4.02 1rg6A12 THR 28 HB -0.04 0.15 0.07 -0.04 4.32 4.45 1rg6A12 THR 28 HG23 -0.03 -0.02 0.05 -0.04 1.22 1.17 1rg6A12 GLN 29 H 0.02 0.20 -0.68 -0.55 8.47 7.47 1rg6A12 GLN 29 HA 0.01 0.13 0.72 -0.75 4.36 4.46 1rg6A12 GLN 29 HB2 0.00 0.00 0.17 -0.04 2.15 2.28 1rg6A12 GLN 29 HB3 0.00 -0.07 0.10 -0.04 2.02 2.00 1rg6A12 GLN 29 HG2 -0.02 -0.03 -0.09 -0.04 2.40 2.21 1rg6A12 GLN 29 HG3 -0.09 0.00 0.06 -0.04 2.39 2.33 1rg6A12 GLN 29 HE21 0.01 0.01 -0.06 -0.04 6.97 6.88 1rg6A12 GLN 29 HE22 0.00 -0.03 -0.03 -0.04 7.69 7.59 1rg6A12 GLY 30 H 0.03 0.33 -0.11 -0.55 8.43 8.14 1rg6A12 GLY 30 HA2 0.02 0.00 0.27 -0.51 4.01 3.80 1rg6A12 GLY 30 HA3 0.02 0.14 0.71 -0.51 4.01 4.37 1rg6A12 LEU 31 H 0.07 0.40 -0.00 -0.55 8.37 8.29 1rg6A12 LEU 31 HA 0.03 0.09 0.78 -0.75 4.35 4.50 1rg6A12 LEU 31 HB2 0.20 0.04 0.19 -0.04 1.64 2.03 1rg6A12 LEU 31 HB3 0.12 -0.09 0.01 -0.04 1.64 1.64 1rg6A12 LEU 31 HG 0.01 0.06 -0.23 -0.04 1.64 1.44 1rg6A12 LEU 31 HD13 0.02 -0.01 -0.21 -0.04 0.93 0.69 1rg6A12 LEU 31 HD23 -0.10 -0.01 -0.07 -0.04 0.89 0.67 1rg6A12 THR 32 H 0.02 0.24 0.08 -0.55 8.28 8.07 1rg6A12 THR 32 HA 0.01 0.14 0.79 -0.75 4.39 4.58 1rg6A12 THR 32 HB 0.01 -0.06 0.19 -0.04 4.32 4.41 1rg6A12 THR 32 HG23 0.03 0.01 -0.26 -0.04 1.22 0.96 1rg6A12 THR 33 H -0.02 0.27 -0.04 -0.55 8.28 7.94 1rg6A12 THR 33 HA -0.03 0.10 0.61 -0.75 4.39 4.31 1rg6A12 THR 33 HB 0.11 -0.08 -0.04 -0.04 4.32 4.27 1rg6A12 THR 33 HG23 0.02 0.03 -0.09 -0.04 1.22 1.15 1rg6A12 ILE 34 H -0.12 0.40 0.08 -0.55 8.25 8.06 1rg6A12 ILE 34 HA -0.34 0.09 0.37 -0.75 4.18 3.55 1rg6A12 ILE 34 HB -0.45 -0.04 0.13 -0.04 1.89 1.49 1rg6A12 ILE 34 HG12 -0.59 -0.03 -0.02 -0.04 1.49 0.80 1rg6A12 ILE 34 HG13 -0.26 0.09 -0.00 -0.04 1.21 1.00 1rg6A12 ILE 34 HG23 -0.61 0.02 -0.12 -0.04 0.93 0.19 1rg6A12 ILE 34 HD13 -0.41 -0.00 0.03 -0.04 0.88 0.45 1rg6A12 TYR 35 H -0.04 0.09 -0.15 -0.55 8.29 7.64 1rg6A12 TYR 35 HA -0.06 0.10 0.32 -0.75 4.56 4.16 1rg6A12 TYR 35 HB2 -0.05 -0.06 -0.01 -0.04 3.06 2.90 1rg6A12 TYR 35 HB3 -0.03 0.08 0.00 -0.04 2.98 2.99 1rg6A12 TYR 35 HD2 -0.07 -0.03 0.02 -0.04 7.15 7.03 1rg6A12 TYR 35 HE2 -0.05 -0.01 -0.01 -0.04 6.85 6.74 1rg6A12 GLN 36 H 0.00 0.17 -0.77 -0.55 8.47 7.32 1rg6A12 GLN 36 HA -0.00 0.08 0.42 -0.75 4.36 4.11 1rg6A12 GLN 36 HB2 -0.07 0.19 0.12 -0.04 2.15 2.34 1rg6A12 GLN 36 HB3 -0.12 0.04 0.01 -0.04 2.02 1.91 1rg6A12 GLN 36 HG2 0.03 -0.12 -0.05 -0.04 2.40 2.21 1rg6A12 GLN 36 HG3 -0.00 -0.18 0.07 -0.04 2.39 2.24 1rg6A12 GLN 36 HE21 -0.02 -0.02 0.00 -0.04 6.97 6.89 1rg6A12 GLN 36 HE22 0.01 0.06 -0.01 -0.04 7.69 7.71 1rg6A12 ILE 37 H -0.12 0.35 -0.10 -0.55 8.25 7.83 1rg6A12 ILE 37 HA -0.18 0.09 0.71 -0.75 4.18 4.04 1rg6A12 ILE 37 HB 0.06 0.02 0.07 -0.04 1.89 2.00 1rg6A12 ILE 37 HG12 -0.22 -0.02 0.17 -0.04 1.49 1.38 1rg6A12 ILE 37 HG13 -0.21 0.10 -0.20 -0.04 1.21 0.86 1rg6A12 ILE 37 HG23 -0.01 -0.04 -0.13 -0.04 0.93 0.72 1rg6A12 ILE 37 HD13 -0.34 -0.02 -0.07 -0.04 0.88 0.40 1rg6A12 GLU 38 H -0.04 0.21 -0.35 -0.55 8.60 7.87 1rg6A12 GLU 38 HA -0.11 0.05 0.34 -0.75 4.29 3.82 1rg6A12 GLU 38 HB2 -0.05 0.11 0.11 -0.04 2.09 2.21 1rg6A12 GLU 38 HB3 -0.23 0.01 -0.03 -0.04 1.99 1.70 1rg6A12 GLU 38 HG2 -0.22 0.04 -0.06 -0.04 2.34 2.05 1rg6A12 GLU 38 HG3 -0.27 0.07 -0.29 -0.04 2.34 1.81 1rg6A12 HIS 39 H 0.22 0.10 -0.30 -0.55 8.41 7.89 1rg6A12 HIS 39 HA 0.12 0.13 0.59 -0.75 4.63 4.72 1rg6A12 HIS 39 HB2 0.19 0.02 0.04 -0.04 3.26 3.48 1rg6A12 HIS 39 HB3 0.12 -0.03 -0.02 -0.04 3.20 3.23 1rg6A12 HIS 39 HD2 0.07 0.04 -0.01 -0.04 6.97 7.02 1rg6A12 HIS 39 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.72 1rg6A12 TYR 40 H 0.49 -0.02 -0.30 -0.55 8.29 7.91 1rg6A12 TYR 40 HA 0.10 -0.07 0.38 -0.75 4.56 4.21 1rg6A12 TYR 40 HB2 0.13 0.04 0.17 -0.04 3.06 3.35 1rg6A12 TYR 40 HB3 0.12 -0.01 -0.07 -0.04 2.98 2.97 1rg6A12 TYR 40 HD2 0.09 -0.08 -0.12 -0.04 7.15 7.00 1rg6A12 TYR 40 HE2 0.05 0.01 -0.02 -0.04 6.85 6.84 1rg6A12 SER 41 H -0.00 -0.03 0.18 -0.55 8.46 8.06 1rg6A12 SER 41 HA 0.17 0.32 0.72 -0.75 4.49 4.95 1rg6A12 SER 41 HB2 -0.16 -0.21 0.19 -0.04 3.95 3.73 1rg6A12 SER 41 HB3 0.04 0.17 0.10 -0.04 3.93 4.20 1rg6A12 MET 42 H -0.72 0.21 0.15 -0.55 8.47 7.56 1rg6A12 MET 42 HA -0.47 0.14 0.39 -0.75 4.52 3.82 1rg6A12 MET 42 HB2 -0.47 -0.04 0.15 -0.04 2.15 1.75 1rg6A12 MET 42 HB3 -0.33 0.03 -0.00 -0.04 2.03 1.68 1rg6A12 MET 42 HG2 -2.39 0.00 0.07 -0.04 2.63 0.28 1rg6A12 MET 42 HG3 -0.88 0.04 0.02 -0.04 2.56 1.70 1rg6A12 MET 42 HE3 0.00 -0.03 -0.17 -0.04 2.10 1.86 1rg6A12 ASP 43 H -0.21 0.09 -0.10 -0.55 8.40 7.63 1rg6A12 ASP 43 HA -0.09 0.09 0.39 -0.75 4.63 4.26 1rg6A12 ASP 43 HB2 -0.10 -0.05 0.08 -0.04 2.71 2.59 1rg6A12 ASP 43 HB3 -0.08 0.08 -0.01 -0.04 2.70 2.65 1rg6A12 ASP 44 H -0.10 0.00 -0.35 -0.55 8.40 7.40 1rg6A12 ASP 44 HA -0.11 0.08 0.38 -0.75 4.63 4.23 1rg6A12 ASP 44 HB2 -0.06 0.07 0.14 -0.04 2.71 2.83 1rg6A12 ASP 44 HB3 -0.50 0.09 0.02 -0.04 2.70 2.27 1rg6A12 LEU 45 H 0.02 0.40 -0.28 -0.55 8.37 7.96 1rg6A12 LEU 45 HA 0.17 0.03 0.34 -0.75 4.35 4.13 1rg6A12 LEU 45 HB2 0.15 0.09 0.04 -0.04 1.64 1.88 1rg6A12 LEU 45 HB3 0.03 0.09 0.08 -0.04 1.64 1.80 1rg6A12 LEU 45 HG 0.07 -0.01 -0.16 -0.04 1.64 1.50 1rg6A12 LEU 45 HD13 0.26 -0.01 -0.03 -0.04 0.93 1.11 1rg6A12 LEU 45 HD23 0.23 -0.01 -0.03 -0.04 0.89 1.04 1rg6A12 ALA 46 H -0.02 0.30 -0.32 -0.55 8.40 7.81 1rg6A12 ALA 46 HA -0.03 0.24 0.33 -0.75 4.34 4.12 1rg6A12 ALA 46 HB3 -0.03 0.04 0.07 -0.04 1.41 1.44 1rg6A12 SER 47 H -0.02 0.29 -0.20 -0.55 8.46 7.98 1rg6A12 SER 47 HA -0.01 -0.01 0.33 -0.75 4.49 4.05 1rg6A12 SER 47 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 1rg6A12 SER 47 HB3 -0.02 -0.03 0.13 -0.04 3.93 3.97 1rg6A12 LEU 48 H -0.01 0.32 -0.75 -0.55 8.37 7.39 1rg6A12 LEU 48 HA -0.03 0.06 0.40 -0.75 4.35 4.02 1rg6A12 LEU 48 HB2 -0.04 0.00 0.10 -0.04 1.64 1.66 1rg6A12 LEU 48 HB3 -0.20 0.01 0.06 -0.04 1.64 1.47 1rg6A12 LEU 48 HG -0.22 0.06 0.10 -0.04 1.64 1.54 1rg6A12 LEU 48 HD13 -0.05 -0.01 -0.01 -0.04 0.93 0.82 1rg6A12 LEU 48 HD23 -0.94 -0.04 -0.07 -0.04 0.89 -0.21 1rg6A12 LYS 49 H -0.04 0.48 -0.65 -0.55 8.42 7.65 1rg6A12 LYS 49 HA -0.02 -0.02 0.24 -0.75 4.32 3.76 1rg6A12 LYS 49 HB2 0.19 0.21 0.32 -0.04 1.87 2.55 1rg6A12 LYS 49 HB3 0.14 -0.12 0.15 -0.04 1.79 1.92 1rg6A12 LYS 49 HG2 0.03 -0.04 -0.05 -0.04 1.46 1.36 1rg6A12 LYS 49 HG3 0.02 0.02 -0.59 -0.04 1.46 0.87 1rg6A12 LYS 49 HD2 0.07 0.04 -0.05 -0.04 1.69 1.71 1rg6A12 LYS 49 HD3 0.07 -0.08 -0.02 -0.04 1.68 1.61 1rg6A12 LYS 49 HE2 0.02 -0.05 -0.02 -0.04 2.99 2.90 1rg6A12 LYS 49 HE3 0.01 0.06 -0.04 -0.04 2.99 2.98 1rg6A12 ILE 50 H -0.17 0.17 -0.46 -0.55 8.25 7.25 1rg6A12 ILE 50 HA -0.56 0.05 0.52 -0.75 4.18 3.43 1rg6A12 ILE 50 HB -0.11 0.08 -0.05 -0.04 1.89 1.77 1rg6A12 ILE 50 HG12 -0.38 -0.07 -0.04 -0.04 1.49 0.96 1rg6A12 ILE 50 HG13 -0.38 0.13 -0.20 -0.04 1.21 0.73 1rg6A12 ILE 50 HG23 -0.00 0.01 -0.19 -0.04 0.93 0.71 1rg6A12 ILE 50 HD13 -0.52 -0.00 -0.07 -0.04 0.88 0.25 1rg6A12 PRO 51 HA -0.02 0.15 0.36 -0.51 4.44 4.42 1rg6A12 PRO 51 HB2 0.09 -0.18 0.10 -0.04 2.28 2.25 1rg6A12 PRO 51 HB3 0.02 0.14 0.14 -0.04 2.02 2.28 1rg6A12 PRO 51 HG2 0.30 -0.17 0.04 -0.04 2.03 2.15 1rg6A12 PRO 51 HG3 0.04 0.11 0.09 -0.04 2.03 2.23 1rg6A12 PRO 51 HD2 -0.30 0.02 0.21 -0.04 3.68 3.57 1rg6A12 PRO 51 HD3 -0.27 0.31 0.26 -0.04 3.65 3.90 1rg6A12 GLU 52 H 0.02 0.20 0.17 -0.55 8.60 8.44 1rg6A12 GLU 52 HA 0.03 0.14 0.44 -0.75 4.29 4.14 1rg6A12 GLU 52 HB2 0.00 -0.00 0.12 -0.04 2.09 2.18 1rg6A12 GLU 52 HB3 -0.01 0.03 0.05 -0.04 1.99 2.02 1rg6A12 GLU 52 HG2 -0.02 0.04 0.03 -0.04 2.34 2.35 1rg6A12 GLU 52 HG3 -0.01 0.00 0.08 -0.04 2.34 2.38 1rg6A12 GLN 53 H 0.06 0.10 -0.18 -0.55 8.47 7.91 1rg6A12 GLN 53 HA -0.04 0.11 0.38 -0.75 4.36 4.05 1rg6A12 GLN 53 HB2 -0.01 0.03 0.10 -0.04 2.15 2.23 1rg6A12 GLN 53 HB3 0.09 -0.02 0.04 -0.04 2.02 2.09 1rg6A12 GLN 53 HG2 -0.50 0.01 -0.11 -0.04 2.40 1.76 1rg6A12 GLN 53 HG3 -0.25 0.01 0.06 -0.04 2.39 2.16 1rg6A12 GLN 53 HE21 -0.06 -0.02 0.03 -0.04 6.97 6.88 1rg6A12 GLN 53 HE22 -0.04 0.03 0.01 -0.04 7.69 7.66 1rg6A12 PHE 54 H 0.26 0.20 -0.44 -0.55 8.34 7.81 1rg6A12 PHE 54 HA 0.07 0.13 0.64 -0.75 4.62 4.70 1rg6A12 PHE 54 HB2 -0.01 0.11 -0.01 -0.04 3.15 3.20 1rg6A12 PHE 54 HB3 0.06 -0.02 0.03 -0.04 3.06 3.09 1rg6A12 PHE 54 HD2 0.02 -0.04 -0.03 -0.04 7.28 7.20 1rg6A12 PHE 54 HE2 0.03 0.01 -0.02 -0.04 7.38 7.36 1rg6A12 PHE 54 HZ 0.03 0.05 -0.02 -0.04 7.32 7.33 1rg6A12 ARG 55 H 0.14 0.20 -0.47 -0.55 8.46 7.77 1rg6A12 ARG 55 HA 0.18 0.07 0.41 -0.75 4.34 4.25 1rg6A12 ARG 55 HB2 0.07 0.07 0.24 -0.04 1.90 2.24 1rg6A12 ARG 55 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.73 1rg6A12 ARG 55 HG2 0.05 -0.06 -0.07 -0.04 1.67 1.55 1rg6A12 ARG 55 HG3 0.05 0.26 -0.20 -0.04 1.67 1.75 1rg6A12 ARG 55 HD2 -0.02 -0.04 -0.07 -0.04 3.22 3.05 1rg6A12 ARG 55 HD3 -0.01 -0.09 -0.13 -0.04 3.22 2.95 1rg6A12 HIS 56 H 0.19 0.35 -0.14 -0.55 8.41 8.26 1rg6A12 HIS 56 HA 0.26 0.07 0.47 -0.75 4.63 4.67 1rg6A12 HIS 56 HB2 0.05 0.02 0.09 -0.04 3.26 3.37 1rg6A12 HIS 56 HB3 0.04 0.06 0.07 -0.04 3.20 3.32 1rg6A12 HIS 56 HD2 0.04 0.03 -0.11 -0.04 6.97 6.88 1rg6A12 HIS 56 HE1 0.18 0.01 0.00 -0.04 7.75 7.89 1rg6A12 ALA 57 H 0.13 0.16 -0.22 -0.55 8.40 7.92 1rg6A12 ALA 57 HA -0.01 0.09 0.41 -0.75 4.34 4.07 1rg6A12 ALA 57 HB3 -0.00 0.03 0.10 -0.04 1.41 1.50 1rg6A12 ILE 58 H 0.19 0.38 -0.20 -0.55 8.25 8.07 1rg6A12 ILE 58 HA 0.15 0.07 0.42 -0.75 4.18 4.06 1rg6A12 ILE 58 HB 0.32 0.11 0.12 -0.04 1.89 2.39 1rg6A12 ILE 58 HG12 0.21 -0.05 -0.04 -0.04 1.49 1.57 1rg6A12 ILE 58 HG13 0.27 -0.04 0.07 -0.04 1.21 1.48 1rg6A12 ILE 58 HG23 0.38 -0.01 -0.15 -0.04 0.93 1.10 1rg6A12 ILE 58 HD13 0.34 -0.02 -0.05 -0.04 0.88 1.11 1rg6A12 TRP 59 H 0.38 0.36 -0.18 -0.55 7.97 7.98 1rg6A12 TRP 59 HA 0.09 0.05 0.34 -0.75 4.62 4.34 1rg6A12 TRP 59 HB2 0.09 0.03 0.14 -0.04 3.23 3.45 1rg6A12 TRP 59 HB3 0.03 0.04 0.17 -0.04 3.23 3.43 1rg6A12 TRP 59 HD1 0.07 0.07 -0.06 -0.04 7.22 7.26 1rg6A12 TRP 59 HE1 0.04 0.22 0.04 -0.04 10.20 10.47 1rg6A12 TRP 59 HE3 -0.02 0.05 -0.06 -0.04 7.59 7.52 1rg6A12 TRP 59 HZ2 0.03 0.04 0.01 -0.04 7.44 7.48 1rg6A12 TRP 59 HZ3 0.06 0.01 -0.01 -0.04 7.13 7.14 1rg6A12 TRP 59 HH2 0.04 0.01 0.00 -0.04 7.19 7.20 1rg6A12 LYS 60 H 0.11 0.40 -0.37 -0.55 8.42 8.01 1rg6A12 LYS 60 HA -0.40 -0.01 0.40 -0.75 4.32 3.55 1rg6A12 LYS 60 HB2 -0.27 0.15 0.17 -0.04 1.87 1.88 1rg6A12 LYS 60 HB3 -0.11 0.11 0.10 -0.04 1.79 1.84 1rg6A12 LYS 60 HG2 -0.12 -0.04 -0.13 -0.04 1.46 1.14 1rg6A12 LYS 60 HG3 -0.16 -0.05 0.06 -0.04 1.46 1.28 1rg6A12 LYS 60 HD2 -0.17 -0.01 0.00 -0.04 1.69 1.47 1rg6A12 LYS 60 HD3 -0.08 0.03 -0.01 -0.04 1.68 1.58 1rg6A12 LYS 60 HE2 -0.04 -0.01 -0.02 -0.04 2.99 2.88 1rg6A12 LYS 60 HE3 -0.02 -0.02 -0.00 -0.04 2.99 2.91 1rg6A12 GLY 61 H 0.04 0.36 -0.32 -0.55 8.43 7.96 1rg6A12 GLY 61 HA2 -0.02 -0.00 0.36 -0.51 4.01 3.84 1rg6A12 GLY 61 HA3 0.01 0.09 0.28 -0.51 4.01 3.87 1rg6A12 ILE 62 H 0.05 0.37 -0.58 -0.55 8.25 7.54 1rg6A12 ILE 62 HA -0.13 -0.03 0.39 -0.75 4.18 3.66 1rg6A12 ILE 62 HB -0.43 0.27 0.14 -0.04 1.89 1.83 1rg6A12 ILE 62 HG12 -0.58 -0.12 -0.05 -0.04 1.49 0.70 1rg6A12 ILE 62 HG13 -0.08 0.11 0.04 -0.04 1.21 1.23 1rg6A12 ILE 62 HG23 -0.21 -0.00 -0.07 -0.04 0.93 0.61 1rg6A12 ILE 62 HD13 -0.04 0.00 -0.05 -0.04 0.88 0.75 1rg6A12 LEU 63 H -0.31 0.39 -0.15 -0.55 8.37 7.75 1rg6A12 LEU 63 HA -0.21 0.03 0.41 -0.75 4.35 3.83 1rg6A12 LEU 63 HB2 -0.23 0.18 0.23 -0.04 1.64 1.78 1rg6A12 LEU 63 HB3 -0.18 -0.04 0.03 -0.04 1.64 1.41 1rg6A12 LEU 63 HG -0.77 0.07 0.11 -0.04 1.64 1.00 1rg6A12 LEU 63 HD13 -0.50 -0.01 0.05 -0.04 0.93 0.42 1rg6A12 LEU 63 HD23 -0.32 -0.01 0.02 -0.04 0.89 0.55 1rg6A12 ASP 64 H -0.07 0.31 -0.11 -0.55 8.40 7.98 1rg6A12 ASP 64 HA -0.03 0.01 0.37 -0.75 4.63 4.22 1rg6A12 ASP 64 HB2 0.01 0.15 0.12 -0.04 2.71 2.94 1rg6A12 ASP 64 HB3 0.00 -0.01 0.01 -0.04 2.70 2.66 1rg6A12 HIS 65 H 0.09 0.36 -0.36 -0.55 8.41 7.96 1rg6A12 HIS 65 HA -0.01 -0.02 0.38 -0.75 4.63 4.23 1rg6A12 HIS 65 HB2 0.01 0.04 0.12 -0.04 3.26 3.40 1rg6A12 HIS 65 HB3 -0.10 0.21 0.15 -0.04 3.20 3.41 1rg6A12 HIS 65 HD2 -0.23 0.02 -0.09 -0.04 6.97 6.62 1rg6A12 HIS 65 HE1 -0.08 -0.02 -0.01 -0.04 7.75 7.59 1rg6A12 ARG 66 H -0.03 0.45 -0.21 -0.55 8.46 8.11 1rg6A12 ARG 66 HA -0.12 0.01 0.43 -0.75 4.34 3.90 1rg6A12 ARG 66 HB2 -0.08 0.24 0.23 -0.04 1.90 2.25 1rg6A12 ARG 66 HB3 -0.07 -0.06 0.02 -0.04 1.80 1.65 1rg6A12 ARG 66 HG2 -0.08 -0.07 0.06 -0.04 1.67 1.54 1rg6A12 ARG 66 HG3 -0.08 0.20 0.12 -0.04 1.67 1.86 1rg6A12 ARG 66 HD2 -0.11 -0.02 0.03 -0.04 3.22 3.07 1rg6A12 ARG 66 HD3 -0.07 -0.05 0.02 -0.04 3.22 3.08 1rg6A12 GLN 67 H -0.06 0.33 -0.19 -0.55 8.47 8.00 1rg6A12 GLN 67 HA -0.04 0.00 0.34 -0.75 4.36 3.90 1rg6A12 GLN 67 HB2 -0.03 0.14 0.14 -0.04 2.15 2.36 1rg6A12 GLN 67 HB3 -0.03 -0.05 0.01 -0.04 2.02 1.91 1rg6A12 GLN 67 HG2 -0.03 -0.03 0.01 -0.04 2.40 2.30 1rg6A12 GLN 67 HG3 -0.05 0.09 0.04 -0.04 2.39 2.44 1rg6A12 GLN 67 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.87 1rg6A12 GLN 67 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 1rg6A12 LEU 68 H -0.06 0.33 -0.28 -0.55 8.37 7.82 1rg6A12 LEU 68 HA -0.01 -0.01 0.44 -0.75 4.35 4.02 1rg6A12 LEU 68 HB2 -0.04 0.11 0.17 -0.04 1.64 1.85 1rg6A12 LEU 68 HB3 -0.04 -0.03 -0.01 -0.04 1.64 1.52 1rg6A12 LEU 68 HG -0.00 -0.01 0.03 -0.04 1.64 1.61 1rg6A12 LEU 68 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.89 1rg6A12 LEU 68 HD23 0.01 -0.02 0.01 -0.04 0.89 0.85 1rg6A12 HIS 69 H -0.09 0.44 -0.15 -0.55 8.41 8.06 1rg6A12 HIS 69 HA -0.05 0.07 0.82 -0.75 4.63 4.72 1rg6A12 HIS 69 HB2 -0.21 -0.06 -0.01 -0.04 3.26 2.94 1rg6A12 HIS 69 HB3 -0.31 0.06 0.15 -0.04 3.20 3.05 1rg6A12 HIS 69 HD2 0.01 -0.05 -0.10 -0.04 6.97 6.79 1rg6A12 HIS 69 HE1 0.13 -0.01 -0.05 -0.04 7.75 7.78 1rg6A12 GLU 70 H -0.14 0.14 0.10 -0.55 8.60 8.16 1rg6A12 GLU 70 HA -0.12 0.15 0.77 -0.75 4.29 4.34 1rg6A12 GLU 70 HB2 -0.07 0.09 0.00 -0.04 2.09 2.08 1rg6A12 GLU 70 HB3 -0.09 -0.05 0.16 -0.04 1.99 1.98 1rg6A12 GLU 70 HG2 -0.08 0.07 -0.19 -0.04 2.34 2.10 1rg6A12 GLU 70 HG3 -0.05 -0.01 0.02 -0.04 2.34 2.25 1rg6A12 PHE 71 H -0.02 0.16 0.06 -0.55 8.34 7.99 1rg6A12 PHE 71 HA -0.16 0.22 0.68 -0.75 4.62 4.61 1rg6A12 PHE 71 HB2 -0.23 0.03 -0.17 -0.04 3.15 2.74 1rg6A12 PHE 71 HB3 -0.07 0.02 0.06 -0.04 3.06 3.03 1rg6A12 PHE 71 HD2 0.06 0.01 -0.01 -0.04 7.28 7.30 1rg6A12 PHE 71 HE2 0.06 -0.01 0.00 -0.04 7.38 7.38 1rg6A12 PHE 71 HZ 0.04 -0.01 0.00 -0.04 7.32 7.31