============================================================================= 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 0.295 2.516 -4.741 -99.200 -91.000 TYR 21 0.840 -4.115 -12.097 -2.273 -99.200 -91.000 PHE 22 1.000 -3.197 -4.697 -0.408 -99.200 -91.000 TYR 31 0.840 -3.780 9.022 3.287 -99.200 -91.000 HIS 35 0.900 2.591 5.359 9.031 -99.200 -91.000 TYR 36 0.840 0.745 -2.425 7.223 -99.200 -91.000 PHE 50 1.000 1.759 -8.427 -7.978 -99.200 -91.000 HIS 52 0.900 9.194 -5.909 -7.020 -99.200 -91.000 TRP 55 1.040 7.994 0.083 0.764 -99.200 -91.000 TRP6 55 1.020 10.352 0.511 0.743 -99.200 -91.000 HIS 61 0.900 0.044 9.461 -1.902 -99.200 -91.000 HIS 65 0.900 0.257 13.572 0.822 -99.200 -91.000 PHE 67 1.000 8.477 13.153 9.311 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rg6A16 PRO 5 HA 0.01 -0.06 0.16 -0.51 4.44 4.04 1rg6A16 PRO 5 HB2 0.01 0.03 -0.09 -0.04 2.28 2.20 1rg6A16 PRO 5 HB3 0.01 -0.00 0.03 -0.04 2.02 2.02 1rg6A16 PRO 5 HG2 0.02 -0.02 -0.11 -0.04 2.03 1.88 1rg6A16 PRO 5 HG3 0.01 0.01 -0.02 -0.04 2.03 1.98 1rg6A16 PRO 5 HD2 0.01 -0.01 0.03 -0.04 3.68 3.67 1rg6A16 PRO 5 HD3 0.01 0.00 0.02 -0.04 3.65 3.64 1rg6A16 THR 6 H 0.01 0.11 0.08 -0.55 8.28 7.93 1rg6A16 THR 6 HA 0.02 0.18 0.80 -0.75 4.39 4.63 1rg6A16 THR 6 HB 0.01 -0.07 0.09 -0.04 4.32 4.32 1rg6A16 THR 6 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.16 1rg6A16 ASP 7 H 0.03 0.23 0.15 -0.55 8.40 8.27 1rg6A16 ASP 7 HA 0.04 0.15 0.82 -0.75 4.63 4.89 1rg6A16 ASP 7 HB2 0.05 0.05 -0.00 -0.04 2.71 2.77 1rg6A16 ASP 7 HB3 0.08 -0.05 0.07 -0.04 2.70 2.76 1rg6A16 CYS 8 H 0.08 0.16 0.13 -0.55 8.50 8.33 1rg6A16 CYS 8 HA 0.14 -0.02 0.37 -0.75 4.58 4.32 1rg6A16 CYS 8 HB2 0.12 0.02 -0.07 -0.04 2.97 3.00 1rg6A16 CYS 8 HB3 0.06 0.26 0.02 -0.04 2.97 3.27 1rg6A16 SER 9 H 0.02 0.21 0.03 -0.55 8.46 8.17 1rg6A16 SER 9 HA 0.01 0.14 0.68 -0.75 4.49 4.57 1rg6A16 SER 9 HB2 0.01 -0.13 0.03 -0.04 3.95 3.82 1rg6A16 SER 9 HB3 0.02 0.25 -0.02 -0.04 3.93 4.14 1rg6A16 ILE 10 H -0.04 0.81 0.26 -0.55 8.25 8.72 1rg6A16 ILE 10 HA -0.14 0.06 0.35 -0.75 4.18 3.69 1rg6A16 ILE 10 HB -0.09 0.05 0.05 -0.04 1.89 1.86 1rg6A16 ILE 10 HG12 -0.30 0.02 -0.47 -0.04 1.49 0.69 1rg6A16 ILE 10 HG13 -0.11 -0.11 -0.93 -0.04 1.21 0.02 1rg6A16 ILE 10 HG23 -0.45 0.01 -0.17 -0.04 0.93 0.27 1rg6A16 ILE 10 HD13 -0.10 -0.03 -0.46 -0.04 0.88 0.24 1rg6A16 VAL 11 H -0.01 0.17 -0.06 -0.55 8.24 7.79 1rg6A16 VAL 11 HA 0.01 0.05 0.35 -0.75 4.13 3.78 1rg6A16 VAL 11 HB 0.01 -0.04 0.04 -0.04 2.12 2.09 1rg6A16 VAL 11 HG13 0.01 0.03 -0.08 -0.04 0.97 0.88 1rg6A16 VAL 11 HG23 0.01 0.01 0.05 -0.04 0.95 0.98 1rg6A16 SER 12 H 0.02 0.05 -0.38 -0.55 8.46 7.60 1rg6A16 SER 12 HA 0.01 0.08 0.36 -0.75 4.49 4.18 1rg6A16 SER 12 HB2 0.02 -0.05 -0.08 -0.04 3.95 3.80 1rg6A16 SER 12 HB3 0.04 -0.04 0.01 -0.04 3.93 3.89 1rg6A16 PHE 13 H 0.12 0.23 -0.26 -0.55 8.34 7.87 1rg6A16 PHE 13 HA -0.07 0.05 0.38 -0.75 4.62 4.23 1rg6A16 PHE 13 HB2 -0.15 -0.04 0.12 -0.04 3.15 3.04 1rg6A16 PHE 13 HB3 -0.13 0.10 0.15 -0.04 3.06 3.14 1rg6A16 PHE 13 HD2 -0.13 -0.02 -0.11 -0.04 7.28 6.98 1rg6A16 PHE 13 HE2 -0.05 0.06 -0.21 -0.04 7.38 7.14 1rg6A16 PHE 13 HZ -0.04 -0.01 0.01 -0.04 7.32 7.24 1rg6A16 LEU 14 H 0.10 0.43 -0.15 -0.55 8.37 8.20 1rg6A16 LEU 14 HA -0.07 -0.01 0.35 -0.75 4.35 3.86 1rg6A16 LEU 14 HB2 0.03 0.12 0.12 -0.04 1.64 1.87 1rg6A16 LEU 14 HB3 0.06 -0.09 -0.25 -0.04 1.64 1.31 1rg6A16 LEU 14 HG 0.10 0.17 0.03 -0.04 1.64 1.90 1rg6A16 LEU 14 HD13 0.02 -0.06 -0.18 -0.04 0.93 0.67 1rg6A16 LEU 14 HD23 0.19 -0.02 -0.11 -0.04 0.89 0.92 1rg6A16 ALA 15 H -0.02 0.36 -0.20 -0.55 8.40 7.99 1rg6A16 ALA 15 HA -0.02 0.03 0.41 -0.75 4.34 4.01 1rg6A16 ALA 15 HB3 -0.02 0.03 0.12 -0.04 1.41 1.51 1rg6A16 ARG 16 H -0.10 0.45 -0.14 -0.55 8.46 8.11 1rg6A16 ARG 16 HA -0.07 0.01 0.41 -0.75 4.34 3.94 1rg6A16 ARG 16 HB2 -0.24 0.17 0.18 -0.04 1.90 1.97 1rg6A16 ARG 16 HB3 -0.13 -0.04 0.07 -0.04 1.80 1.67 1rg6A16 ARG 16 HG2 -0.04 -0.03 0.06 -0.04 1.67 1.61 1rg6A16 ARG 16 HG3 -0.05 0.09 0.12 -0.04 1.67 1.79 1rg6A16 ARG 16 HD2 0.00 -0.05 -0.03 -0.04 3.22 3.10 1rg6A16 ARG 16 HD3 -0.04 -0.04 -0.04 -0.04 3.22 3.07 1rg6A16 LEU 17 H -0.21 0.29 -0.50 -0.55 8.37 7.40 1rg6A16 LEU 17 HA -0.13 0.11 0.64 -0.75 4.35 4.22 1rg6A16 LEU 17 HB2 -0.41 0.01 0.05 -0.04 1.64 1.25 1rg6A16 LEU 17 HB3 -0.16 -0.01 0.06 -0.04 1.64 1.48 1rg6A16 LEU 17 HG -0.07 -0.01 0.14 -0.04 1.64 1.66 1rg6A16 LEU 17 HD13 -0.11 -0.00 0.04 -0.04 0.93 0.82 1rg6A16 LEU 17 HD23 -0.04 -0.02 -0.12 -0.04 0.89 0.67 1rg6A16 GLY 18 H -0.06 0.52 -0.44 -0.55 8.43 7.90 1rg6A16 GLY 18 HA2 -0.01 0.02 0.33 -0.51 4.01 3.83 1rg6A16 GLY 18 HA3 -0.01 0.01 0.45 -0.51 4.01 3.95 1rg6A16 CYS 19 H -0.01 0.81 -0.02 -0.55 8.50 8.74 1rg6A16 CYS 19 HA 0.11 0.12 0.86 -0.75 4.58 4.92 1rg6A16 CYS 19 HB2 0.05 0.11 0.04 -0.04 2.97 3.12 1rg6A16 CYS 19 HB3 0.21 -0.22 -0.03 -0.04 2.97 2.89 1rg6A16 SER 20 H 0.10 0.07 0.13 -0.55 8.46 8.21 1rg6A16 SER 20 HA 0.05 0.06 0.41 -0.75 4.49 4.25 1rg6A16 SER 20 HB2 0.03 0.02 -0.43 -0.04 3.95 3.54 1rg6A16 SER 20 HB3 0.03 0.01 0.11 -0.04 3.93 4.03 1rg6A16 SER 21 H 0.06 0.02 0.20 -0.55 8.46 8.19 1rg6A16 SER 21 HA 0.01 0.28 0.89 -0.75 4.49 4.91 1rg6A16 SER 21 HB2 -0.00 -0.02 0.11 -0.04 3.95 3.99 1rg6A16 SER 21 HB3 -0.01 0.07 0.09 -0.04 3.93 4.04 1rg6A16 CYS 22 H -0.01 0.00 0.06 -0.55 8.50 8.01 1rg6A16 CYS 22 HA 0.17 0.23 0.64 -0.75 4.58 4.86 1rg6A16 CYS 22 HB2 0.10 -0.01 0.01 -0.04 2.97 3.03 1rg6A16 CYS 22 HB3 0.16 0.08 0.09 -0.04 2.97 3.26 1rg6A16 LEU 23 H 0.07 0.09 -0.49 -0.55 8.37 7.49 1rg6A16 LEU 23 HA 0.21 0.06 0.29 -0.75 4.35 4.15 1rg6A16 LEU 23 HB2 0.05 0.00 -0.03 -0.04 1.64 1.62 1rg6A16 LEU 23 HB3 0.03 0.07 -0.05 -0.04 1.64 1.65 1rg6A16 LEU 23 HG 0.04 0.03 -0.25 -0.04 1.64 1.41 1rg6A16 LEU 23 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.90 1rg6A16 LEU 23 HD23 0.02 0.02 -0.03 -0.04 0.89 0.86 1rg6A16 ASP 24 H -0.04 0.17 -0.29 -0.55 8.40 7.69 1rg6A16 ASP 24 HA -0.07 0.04 0.33 -0.75 4.63 4.18 1rg6A16 ASP 24 HB2 -0.38 0.03 0.03 -0.04 2.71 2.35 1rg6A16 ASP 24 HB3 -0.29 0.06 -0.03 -0.04 2.70 2.40 1rg6A16 TYR 25 H -0.11 0.16 -0.39 -0.55 8.29 7.40 1rg6A16 TYR 25 HA -0.13 0.08 0.39 -0.75 4.56 4.14 1rg6A16 TYR 25 HB2 -0.34 0.05 0.11 -0.04 3.06 2.84 1rg6A16 TYR 25 HB3 -0.39 0.26 0.04 -0.04 2.98 2.86 1rg6A16 TYR 25 HD2 -0.13 -0.01 0.06 -0.04 7.15 7.02 1rg6A16 TYR 25 HE2 -0.10 -0.01 0.01 -0.04 6.85 6.70 1rg6A16 PHE 26 H 0.18 0.24 -0.16 -0.55 8.34 8.06 1rg6A16 PHE 26 HA 0.00 0.06 0.46 -0.75 4.62 4.39 1rg6A16 PHE 26 HB2 0.01 0.04 0.16 -0.04 3.15 3.31 1rg6A16 PHE 26 HB3 -0.02 0.15 0.04 -0.04 3.06 3.19 1rg6A16 PHE 26 HD2 -0.02 0.08 -0.01 -0.04 7.28 7.29 1rg6A16 PHE 26 HE2 -0.04 -0.04 -0.08 -0.04 7.38 7.19 1rg6A16 PHE 26 HZ 0.01 -0.01 -0.07 -0.04 7.32 7.21 1rg6A16 THR 27 H 0.13 0.39 -0.12 -0.55 8.28 8.13 1rg6A16 THR 27 HA 0.06 0.03 0.37 -0.75 4.39 4.10 1rg6A16 THR 27 HB 0.01 -0.01 -0.00 -0.04 4.32 4.28 1rg6A16 THR 27 HG23 0.05 0.01 -0.01 -0.04 1.22 1.22 1rg6A16 THR 28 H -0.01 0.51 -0.13 -0.55 8.28 8.10 1rg6A16 THR 28 HA -0.01 0.00 0.38 -0.75 4.39 4.01 1rg6A16 THR 28 HB -0.03 0.10 0.03 -0.04 4.32 4.39 1rg6A16 THR 28 HG23 -0.03 -0.02 0.06 -0.04 1.22 1.19 1rg6A16 GLN 29 H 0.01 0.20 -0.74 -0.55 8.47 7.40 1rg6A16 GLN 29 HA 0.00 0.13 0.73 -0.75 4.36 4.47 1rg6A16 GLN 29 HB2 -0.01 0.02 0.15 -0.04 2.15 2.26 1rg6A16 GLN 29 HB3 -0.02 -0.07 0.10 -0.04 2.02 1.99 1rg6A16 GLN 29 HG2 -0.02 -0.03 -0.11 -0.04 2.40 2.19 1rg6A16 GLN 29 HG3 -0.10 0.00 0.04 -0.04 2.39 2.29 1rg6A16 GLN 29 HE21 0.01 0.00 -0.06 -0.04 6.97 6.87 1rg6A16 GLN 29 HE22 -0.01 -0.04 -0.03 -0.04 7.69 7.57 1rg6A16 GLY 30 H 0.03 0.36 -0.13 -0.55 8.43 8.15 1rg6A16 GLY 30 HA2 0.02 -0.00 0.28 -0.51 4.01 3.80 1rg6A16 GLY 30 HA3 0.02 0.15 0.75 -0.51 4.01 4.42 1rg6A16 LEU 31 H 0.06 0.38 -0.03 -0.55 8.37 8.23 1rg6A16 LEU 31 HA 0.04 0.06 0.78 -0.75 4.35 4.47 1rg6A16 LEU 31 HB2 0.18 0.06 0.17 -0.04 1.64 2.00 1rg6A16 LEU 31 HB3 0.09 -0.07 -0.03 -0.04 1.64 1.59 1rg6A16 LEU 31 HG 0.02 0.05 -0.21 -0.04 1.64 1.46 1rg6A16 LEU 31 HD13 0.01 0.01 -0.16 -0.04 0.93 0.74 1rg6A16 LEU 31 HD23 -0.12 -0.02 -0.10 -0.04 0.89 0.62 1rg6A16 THR 32 H 0.03 0.15 0.17 -0.55 8.28 8.07 1rg6A16 THR 32 HA 0.03 0.19 0.84 -0.75 4.39 4.69 1rg6A16 THR 32 HB 0.01 -0.04 0.06 -0.04 4.32 4.32 1rg6A16 THR 32 HG23 0.03 0.04 -0.22 -0.04 1.22 1.02 1rg6A16 THR 33 H 0.01 0.08 0.14 -0.55 8.28 7.96 1rg6A16 THR 33 HA -0.00 0.07 0.87 -0.75 4.39 4.57 1rg6A16 THR 33 HB 0.09 -0.08 -0.01 -0.04 4.32 4.27 1rg6A16 THR 33 HG23 0.13 0.03 -0.12 -0.04 1.22 1.22 1rg6A16 ILE 34 H -0.04 0.16 -0.11 -0.55 8.25 7.71 1rg6A16 ILE 34 HA -0.29 0.14 0.30 -0.75 4.18 3.57 1rg6A16 ILE 34 HB -0.26 0.05 -0.05 -0.04 1.89 1.59 1rg6A16 ILE 34 HG12 -0.55 0.06 -0.17 -0.04 1.49 0.78 1rg6A16 ILE 34 HG13 -0.66 0.02 -0.02 -0.04 1.21 0.50 1rg6A16 ILE 34 HG23 -0.34 -0.02 -0.05 -0.04 0.93 0.49 1rg6A16 ILE 34 HD13 -0.64 0.02 -0.04 -0.04 0.88 0.18 1rg6A16 TYR 35 H 0.15 0.05 -0.23 -0.55 8.29 7.71 1rg6A16 TYR 35 HA -0.04 0.13 0.33 -0.75 4.56 4.21 1rg6A16 TYR 35 HB2 -0.02 -0.07 0.02 -0.04 3.06 2.94 1rg6A16 TYR 35 HB3 0.01 0.10 -0.02 -0.04 2.98 3.02 1rg6A16 TYR 35 HD2 -0.03 -0.05 0.02 -0.04 7.15 7.04 1rg6A16 TYR 35 HE2 -0.06 0.02 0.00 -0.04 6.85 6.77 1rg6A16 GLN 36 H 0.05 0.14 -0.69 -0.55 8.47 7.43 1rg6A16 GLN 36 HA 0.13 0.10 0.40 -0.75 4.36 4.24 1rg6A16 GLN 36 HB2 -0.02 0.19 0.05 -0.04 2.15 2.33 1rg6A16 GLN 36 HB3 0.01 0.05 0.02 -0.04 2.02 2.06 1rg6A16 GLN 36 HG2 0.07 -0.13 -0.02 -0.04 2.40 2.28 1rg6A16 GLN 36 HG3 0.03 -0.23 0.13 -0.04 2.39 2.27 1rg6A16 GLN 36 HE21 0.04 -0.00 0.01 -0.04 6.97 6.98 1rg6A16 GLN 36 HE22 0.06 0.06 0.01 -0.04 7.69 7.78 1rg6A16 ILE 37 H -0.08 0.29 -0.30 -0.55 8.25 7.62 1rg6A16 ILE 37 HA -0.02 0.11 0.71 -0.75 4.18 4.22 1rg6A16 ILE 37 HB -0.05 0.01 0.06 -0.04 1.89 1.87 1rg6A16 ILE 37 HG12 -0.25 -0.10 0.12 -0.04 1.49 1.21 1rg6A16 ILE 37 HG13 -0.26 0.15 -0.18 -0.04 1.21 0.89 1rg6A16 ILE 37 HG23 -0.16 0.01 -0.14 -0.04 0.93 0.60 1rg6A16 ILE 37 HD13 -0.49 -0.02 -0.08 -0.04 0.88 0.24 1rg6A16 GLU 38 H 0.00 0.23 -0.37 -0.55 8.60 7.91 1rg6A16 GLU 38 HA -0.12 0.04 0.34 -0.75 4.29 3.79 1rg6A16 GLU 38 HB2 -0.11 0.13 0.11 -0.04 2.09 2.17 1rg6A16 GLU 38 HB3 -0.29 0.02 -0.04 -0.04 1.99 1.64 1rg6A16 GLU 38 HG2 -0.30 0.11 -0.15 -0.04 2.34 1.95 1rg6A16 GLU 38 HG3 -0.42 -0.06 -0.02 -0.04 2.34 1.80 1rg6A16 HIS 39 H 0.24 0.09 -0.34 -0.55 8.41 7.85 1rg6A16 HIS 39 HA 0.12 0.13 0.56 -0.75 4.63 4.69 1rg6A16 HIS 39 HB2 0.13 0.02 0.00 -0.04 3.26 3.37 1rg6A16 HIS 39 HB3 0.04 -0.03 -0.02 -0.04 3.20 3.14 1rg6A16 HIS 39 HD2 0.11 0.07 -0.01 -0.04 6.97 7.10 1rg6A16 HIS 39 HE1 0.07 0.00 -0.04 -0.04 7.75 7.74 1rg6A16 TYR 40 H 0.52 -0.01 -0.31 -0.55 8.29 7.94 1rg6A16 TYR 40 HA 0.10 -0.08 0.36 -0.75 4.56 4.20 1rg6A16 TYR 40 HB2 0.12 0.10 0.13 -0.04 3.06 3.36 1rg6A16 TYR 40 HB3 0.10 -0.01 -0.09 -0.04 2.98 2.94 1rg6A16 TYR 40 HD2 0.09 -0.08 -0.09 -0.04 7.15 7.04 1rg6A16 TYR 40 HE2 0.06 0.04 -0.00 -0.04 6.85 6.90 1rg6A16 SER 41 H 0.02 -0.03 0.18 -0.55 8.46 8.09 1rg6A16 SER 41 HA 0.04 0.30 0.66 -0.75 4.49 4.74 1rg6A16 SER 41 HB2 -0.13 -0.17 0.13 -0.04 3.95 3.74 1rg6A16 SER 41 HB3 -0.31 -0.07 0.20 -0.04 3.93 3.71 1rg6A16 MET 42 H -1.08 0.20 0.15 -0.55 8.47 7.20 1rg6A16 MET 42 HA -0.26 0.16 0.41 -0.75 4.52 4.07 1rg6A16 MET 42 HB2 -0.51 -0.04 0.13 -0.04 2.15 1.69 1rg6A16 MET 42 HB3 -0.23 0.00 -0.02 -0.04 2.03 1.74 1rg6A16 MET 42 HG2 -0.31 0.17 -0.01 -0.04 2.63 2.44 1rg6A16 MET 42 HG3 -2.27 -0.02 0.09 -0.04 2.56 0.33 1rg6A16 MET 42 HE3 0.06 -0.01 -0.14 -0.04 2.10 1.97 1rg6A16 ASP 43 H -0.24 0.09 -0.11 -0.55 8.40 7.59 1rg6A16 ASP 43 HA -0.07 0.11 0.42 -0.75 4.63 4.33 1rg6A16 ASP 43 HB2 -0.10 -0.05 0.08 -0.04 2.71 2.60 1rg6A16 ASP 43 HB3 -0.06 0.08 -0.01 -0.04 2.70 2.67 1rg6A16 ASP 44 H -0.07 -0.00 -0.29 -0.55 8.40 7.49 1rg6A16 ASP 44 HA 0.02 0.08 0.36 -0.75 4.63 4.34 1rg6A16 ASP 44 HB2 0.08 0.04 0.13 -0.04 2.71 2.92 1rg6A16 ASP 44 HB3 0.04 0.09 0.02 -0.04 2.70 2.81 1rg6A16 LEU 45 H 0.07 0.37 -0.38 -0.55 8.37 7.88 1rg6A16 LEU 45 HA 0.12 0.04 0.33 -0.75 4.35 4.08 1rg6A16 LEU 45 HB2 0.14 0.10 0.02 -0.04 1.64 1.86 1rg6A16 LEU 45 HB3 0.05 0.09 0.05 -0.04 1.64 1.79 1rg6A16 LEU 45 HG 0.06 -0.03 -0.16 -0.04 1.64 1.46 1rg6A16 LEU 45 HD13 0.25 -0.00 -0.04 -0.04 0.93 1.09 1rg6A16 LEU 45 HD23 0.18 -0.02 -0.11 -0.04 0.89 0.91 1rg6A16 ALA 46 H -0.00 0.27 -0.36 -0.55 8.40 7.77 1rg6A16 ALA 46 HA -0.05 0.23 0.31 -0.75 4.34 4.08 1rg6A16 ALA 46 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 1rg6A16 SER 47 H 0.00 0.27 -0.26 -0.55 8.46 7.93 1rg6A16 SER 47 HA -0.02 -0.01 0.34 -0.75 4.49 4.04 1rg6A16 SER 47 HB2 0.02 -0.03 0.07 -0.04 3.95 3.97 1rg6A16 SER 47 HB3 0.02 -0.04 0.13 -0.04 3.93 3.99 1rg6A16 LEU 48 H -0.05 0.36 -0.66 -0.55 8.37 7.48 1rg6A16 LEU 48 HA -0.10 0.06 0.41 -0.75 4.35 3.97 1rg6A16 LEU 48 HB2 -0.12 0.05 0.13 -0.04 1.64 1.66 1rg6A16 LEU 48 HB3 -0.35 -0.09 0.05 -0.04 1.64 1.21 1rg6A16 LEU 48 HG -0.17 0.05 0.04 -0.04 1.64 1.52 1rg6A16 LEU 48 HD13 -0.14 -0.02 -0.04 -0.04 0.93 0.70 1rg6A16 LEU 48 HD23 -0.87 -0.01 -0.10 -0.04 0.89 -0.14 1rg6A16 LYS 49 H -0.12 0.44 -0.69 -0.55 8.42 7.49 1rg6A16 LYS 49 HA -0.16 -0.02 0.25 -0.75 4.32 3.64 1rg6A16 LYS 49 HB2 -0.27 0.22 0.30 -0.04 1.87 2.08 1rg6A16 LYS 49 HB3 -0.21 -0.11 0.15 -0.04 1.79 1.57 1rg6A16 LYS 49 HG2 -0.04 -0.03 -0.03 -0.04 1.46 1.31 1rg6A16 LYS 49 HG3 -0.06 0.03 -0.48 -0.04 1.46 0.91 1rg6A16 LYS 49 HD2 0.14 0.03 -0.06 -0.04 1.69 1.76 1rg6A16 LYS 49 HD3 0.11 -0.07 -0.02 -0.04 1.68 1.66 1rg6A16 LYS 49 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.91 1rg6A16 LYS 49 HE3 0.00 0.05 -0.04 -0.04 2.99 2.96 1rg6A16 ILE 50 H -0.28 0.16 -0.46 -0.55 8.25 7.12 1rg6A16 ILE 50 HA -0.46 0.04 0.51 -0.75 4.18 3.51 1rg6A16 ILE 50 HB -0.11 0.07 -0.11 -0.04 1.89 1.70 1rg6A16 ILE 50 HG12 -0.23 -0.10 -0.04 -0.04 1.49 1.08 1rg6A16 ILE 50 HG13 -0.51 0.11 -0.18 -0.04 1.21 0.58 1rg6A16 ILE 50 HG23 0.02 0.04 -0.17 -0.04 0.93 0.78 1rg6A16 ILE 50 HD13 -0.33 0.02 -0.07 -0.04 0.88 0.46 1rg6A16 PRO 51 HA -0.02 0.20 0.43 -0.51 4.44 4.54 1rg6A16 PRO 51 HB2 0.09 -0.19 0.12 -0.04 2.28 2.26 1rg6A16 PRO 51 HB3 0.02 0.15 0.13 -0.04 2.02 2.28 1rg6A16 PRO 51 HG2 0.33 -0.16 0.02 -0.04 2.03 2.19 1rg6A16 PRO 51 HG3 0.08 0.13 0.08 -0.04 2.03 2.28 1rg6A16 PRO 51 HD2 -0.09 0.01 0.17 -0.04 3.68 3.73 1rg6A16 PRO 51 HD3 -0.21 0.28 0.24 -0.04 3.65 3.92 1rg6A16 GLU 52 H 0.04 0.21 0.16 -0.55 8.60 8.47 1rg6A16 GLU 52 HA 0.04 0.13 0.43 -0.75 4.29 4.14 1rg6A16 GLU 52 HB2 0.05 0.01 0.12 -0.04 2.09 2.23 1rg6A16 GLU 52 HB3 0.07 0.02 0.06 -0.04 1.99 2.10 1rg6A16 GLU 52 HG2 0.01 0.03 0.03 -0.04 2.34 2.37 1rg6A16 GLU 52 HG3 0.01 0.01 0.08 -0.04 2.34 2.40 1rg6A16 GLN 53 H 0.10 0.09 -0.24 -0.55 8.47 7.87 1rg6A16 GLN 53 HA 0.18 0.10 0.38 -0.75 4.36 4.28 1rg6A16 GLN 53 HB2 0.08 0.03 0.09 -0.04 2.15 2.32 1rg6A16 GLN 53 HB3 0.17 -0.02 0.04 -0.04 2.02 2.18 1rg6A16 GLN 53 HG2 -0.30 0.01 -0.11 -0.04 2.40 1.95 1rg6A16 GLN 53 HG3 -0.12 0.00 0.06 -0.04 2.39 2.29 1rg6A16 GLN 53 HE21 0.06 -0.02 0.04 -0.04 6.97 7.01 1rg6A16 GLN 53 HE22 0.03 0.04 0.02 -0.04 7.69 7.73 1rg6A16 PHE 54 H 0.20 0.26 -0.47 -0.55 8.34 7.77 1rg6A16 PHE 54 HA -0.17 0.14 0.68 -0.75 4.62 4.52 1rg6A16 PHE 54 HB2 -0.03 0.12 -0.00 -0.04 3.15 3.20 1rg6A16 PHE 54 HB3 0.03 -0.01 0.05 -0.04 3.06 3.09 1rg6A16 PHE 54 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.18 1rg6A16 PHE 54 HE2 0.03 -0.00 -0.02 -0.04 7.38 7.35 1rg6A16 PHE 54 HZ 0.04 0.03 -0.01 -0.04 7.32 7.34 1rg6A16 ARG 55 H -0.03 0.28 -0.44 -0.55 8.46 7.71 1rg6A16 ARG 55 HA 0.09 0.10 0.47 -0.75 4.34 4.25 1rg6A16 ARG 55 HB2 0.04 0.05 0.25 -0.04 1.90 2.20 1rg6A16 ARG 55 HB3 0.02 -0.05 -0.00 -0.04 1.80 1.73 1rg6A16 ARG 55 HG2 0.01 0.04 0.10 -0.04 1.67 1.78 1rg6A16 ARG 55 HG3 0.03 0.09 -0.17 -0.04 1.67 1.58 1rg6A16 ARG 55 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.15 1rg6A16 ARG 55 HD3 0.00 -0.09 -0.10 -0.04 3.22 2.99 1rg6A16 HIS 56 H -0.23 0.32 -0.08 -0.55 8.41 7.88 1rg6A16 HIS 56 HA 0.24 0.09 0.54 -0.75 4.63 4.75 1rg6A16 HIS 56 HB2 0.10 0.03 0.03 -0.04 3.26 3.39 1rg6A16 HIS 56 HB3 0.07 0.00 0.07 -0.04 3.20 3.29 1rg6A16 HIS 56 HD2 0.01 0.07 0.07 -0.04 6.97 7.08 1rg6A16 HIS 56 HE1 -0.08 -0.01 0.05 -0.04 7.75 7.67 1rg6A16 ALA 57 H -0.75 0.12 -0.26 -0.55 8.40 6.96 1rg6A16 ALA 57 HA 0.11 0.11 0.42 -0.75 4.34 4.23 1rg6A16 ALA 57 HB3 -0.21 0.04 0.10 -0.04 1.41 1.31 1rg6A16 ILE 58 H 0.09 0.32 -0.26 -0.55 8.25 7.85 1rg6A16 ILE 58 HA 0.37 0.05 0.38 -0.75 4.18 4.22 1rg6A16 ILE 58 HB 0.24 0.12 0.15 -0.04 1.89 2.36 1rg6A16 ILE 58 HG12 0.27 -0.06 0.12 -0.04 1.49 1.77 1rg6A16 ILE 58 HG13 0.33 -0.03 0.02 -0.04 1.21 1.49 1rg6A16 ILE 58 HG23 0.23 -0.01 -0.15 -0.04 0.93 0.96 1rg6A16 ILE 58 HD13 0.30 -0.02 -0.07 -0.04 0.88 1.05 1rg6A16 TRP 59 H 0.36 0.36 -0.24 -0.55 7.97 7.90 1rg6A16 TRP 59 HA 0.07 0.08 0.34 -0.75 4.62 4.35 1rg6A16 TRP 59 HB2 0.08 0.19 0.16 -0.04 3.23 3.61 1rg6A16 TRP 59 HB3 0.08 -0.00 0.09 -0.04 3.23 3.36 1rg6A16 TRP 59 HD1 0.06 0.14 -0.04 -0.04 7.22 7.34 1rg6A16 TRP 59 HE1 0.05 0.20 0.03 -0.04 10.20 10.43 1rg6A16 TRP 59 HE3 0.07 0.04 -0.05 -0.04 7.59 7.60 1rg6A16 TRP 59 HZ2 0.03 0.05 0.01 -0.04 7.44 7.49 1rg6A16 TRP 59 HZ3 0.04 0.01 -0.01 -0.04 7.13 7.13 1rg6A16 TRP 59 HH2 0.02 0.02 0.01 -0.04 7.19 7.20 1rg6A16 LYS 60 H 0.26 0.38 -0.42 -0.55 8.42 8.08 1rg6A16 LYS 60 HA -0.11 -0.01 0.38 -0.75 4.32 3.84 1rg6A16 LYS 60 HB2 0.15 0.10 0.16 -0.04 1.87 2.23 1rg6A16 LYS 60 HB3 0.10 0.14 0.12 -0.04 1.79 2.10 1rg6A16 LYS 60 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.22 1rg6A16 LYS 60 HG3 0.01 -0.05 0.05 -0.04 1.46 1.43 1rg6A16 LYS 60 HD2 0.06 0.04 0.01 -0.04 1.69 1.76 1rg6A16 LYS 60 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 1rg6A16 LYS 60 HE2 0.09 -0.00 0.02 -0.04 2.99 3.06 1rg6A16 LYS 60 HE3 0.07 -0.02 -0.02 -0.04 2.99 2.99 1rg6A16 GLY 61 H 0.18 0.35 -0.30 -0.55 8.43 8.12 1rg6A16 GLY 61 HA2 0.06 0.04 0.44 -0.51 4.01 4.04 1rg6A16 GLY 61 HA3 0.17 0.06 0.28 -0.51 4.01 4.01 1rg6A16 ILE 62 H 0.16 0.36 -0.31 -0.55 8.25 7.91 1rg6A16 ILE 62 HA -0.10 -0.04 0.39 -0.75 4.18 3.68 1rg6A16 ILE 62 HB -0.20 0.17 0.15 -0.04 1.89 1.97 1rg6A16 ILE 62 HG12 -0.57 -0.12 -0.07 -0.04 1.49 0.68 1rg6A16 ILE 62 HG13 -0.17 0.19 0.03 -0.04 1.21 1.21 1rg6A16 ILE 62 HG23 -0.13 0.02 -0.09 -0.04 0.93 0.69 1rg6A16 ILE 62 HD13 0.03 0.02 -0.13 -0.04 0.88 0.76 1rg6A16 LEU 63 H -0.28 0.44 -0.18 -0.55 8.37 7.81 1rg6A16 LEU 63 HA -0.24 0.04 0.39 -0.75 4.35 3.79 1rg6A16 LEU 63 HB2 -0.28 0.14 0.18 -0.04 1.64 1.64 1rg6A16 LEU 63 HB3 -0.27 -0.04 0.02 -0.04 1.64 1.31 1rg6A16 LEU 63 HG -1.03 0.18 0.10 -0.04 1.64 0.85 1rg6A16 LEU 63 HD13 -1.04 -0.03 -0.02 -0.04 0.93 -0.21 1rg6A16 LEU 63 HD23 -0.65 -0.01 0.01 -0.04 0.89 0.20 1rg6A16 ASP 64 H -0.06 0.35 -0.16 -0.55 8.40 7.99 1rg6A16 ASP 64 HA -0.04 0.02 0.38 -0.75 4.63 4.24 1rg6A16 ASP 64 HB2 0.03 0.12 0.13 -0.04 2.71 2.95 1rg6A16 ASP 64 HB3 0.00 -0.02 0.01 -0.04 2.70 2.65 1rg6A16 HIS 65 H 0.12 0.37 -0.30 -0.55 8.41 8.05 1rg6A16 HIS 65 HA 0.02 -0.01 0.39 -0.75 4.63 4.27 1rg6A16 HIS 65 HB2 0.07 0.04 0.13 -0.04 3.26 3.46 1rg6A16 HIS 65 HB3 -0.05 0.18 0.14 -0.04 3.20 3.43 1rg6A16 HIS 65 HD2 -0.21 0.04 -0.15 -0.04 6.97 6.60 1rg6A16 HIS 65 HE1 0.14 -0.04 0.01 -0.04 7.75 7.81 1rg6A16 ARG 66 H 0.03 0.47 -0.21 -0.55 8.46 8.19 1rg6A16 ARG 66 HA 0.03 -0.03 0.39 -0.75 4.34 3.96 1rg6A16 ARG 66 HB2 -0.03 0.03 0.13 -0.04 1.90 1.99 1rg6A16 ARG 66 HB3 -0.04 0.15 0.13 -0.04 1.80 2.00 1rg6A16 ARG 66 HG2 0.04 0.03 -0.14 -0.04 1.67 1.56 1rg6A16 ARG 66 HG3 0.02 -0.05 0.02 -0.04 1.67 1.62 1rg6A16 ARG 66 HD2 -0.03 0.04 -0.00 -0.04 3.22 3.19 1rg6A16 ARG 66 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.11 1rg6A16 GLN 67 H -0.04 0.34 -0.31 -0.55 8.47 7.91 1rg6A16 GLN 67 HA -0.02 -0.00 0.36 -0.75 4.36 3.94 1rg6A16 GLN 67 HB2 -0.05 0.26 0.18 -0.04 2.15 2.50 1rg6A16 GLN 67 HB3 -0.04 -0.08 0.02 -0.04 2.02 1.88 1rg6A16 GLN 67 HG2 -0.05 0.21 0.08 -0.04 2.40 2.60 1rg6A16 GLN 67 HG3 -0.05 -0.09 0.01 -0.04 2.39 2.22 1rg6A16 GLN 67 HE21 -0.05 0.03 -0.04 -0.04 6.97 6.86 1rg6A16 GLN 67 HE22 -0.05 -0.05 -0.02 -0.04 7.69 7.53 1rg6A16 LEU 68 H -0.13 0.31 -0.29 -0.55 8.37 7.71 1rg6A16 LEU 68 HA -0.13 -0.01 0.41 -0.75 4.35 3.87 1rg6A16 LEU 68 HB2 -0.24 -0.09 0.09 -0.04 1.64 1.36 1rg6A16 LEU 68 HB3 -0.19 0.01 0.12 -0.04 1.64 1.54 1rg6A16 LEU 68 HG -0.65 0.19 0.08 -0.04 1.64 1.21 1rg6A16 LEU 68 HD13 -1.01 -0.05 -0.22 -0.04 0.93 -0.39 1rg6A16 LEU 68 HD23 -0.39 -0.05 0.08 -0.04 0.89 0.49 1rg6A16 HIS 69 H -0.09 0.26 -0.36 -0.55 8.41 7.69 1rg6A16 HIS 69 HA -0.03 -0.02 0.66 -0.75 4.63 4.49 1rg6A16 HIS 69 HB2 -0.06 0.11 0.14 -0.04 3.26 3.40 1rg6A16 HIS 69 HB3 -0.00 0.01 0.02 -0.04 3.20 3.18 1rg6A16 HIS 69 HD2 0.01 0.00 0.02 -0.04 6.97 6.95 1rg6A16 HIS 69 HE1 -0.28 -0.09 -0.02 -0.04 7.75 7.31 1rg6A16 GLU 70 H 0.08 0.03 0.16 -0.55 8.60 8.33 1rg6A16 GLU 70 HA 0.08 0.06 0.45 -0.75 4.29 4.12 1rg6A16 GLU 70 HB2 0.04 0.01 0.12 -0.04 2.09 2.21 1rg6A16 GLU 70 HB3 0.05 -0.02 0.11 -0.04 1.99 2.09 1rg6A16 GLU 70 HG2 0.06 0.16 -0.17 -0.04 2.34 2.35 1rg6A16 GLU 70 HG3 0.06 -0.05 0.06 -0.04 2.34 2.37 1rg6A16 PHE 71 H 0.20 0.06 0.08 -0.55 8.34 8.13 1rg6A16 PHE 71 HA 0.03 0.20 0.51 -0.75 4.62 4.62 1rg6A16 PHE 71 HB2 0.02 0.10 -0.00 -0.04 3.15 3.23 1rg6A16 PHE 71 HB3 0.02 -0.02 0.10 -0.04 3.06 3.12 1rg6A16 PHE 71 HD2 0.02 0.02 0.01 -0.04 7.28 7.29 1rg6A16 PHE 71 HE2 0.04 -0.01 0.00 -0.04 7.38 7.37 1rg6A16 PHE 71 HZ 0.04 -0.02 0.00 -0.04 7.32 7.30