============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 16 0.840 2.814 -7.126 3.694 -99.200 -91.000 PHE 27 1.000 1.487 -4.285 -0.692 -99.200 -91.000 PHE 33 1.000 -1.300 -0.771 -3.026 -99.200 -91.000 HIS 36 0.900 -11.200 3.459 -1.117 -99.200 -91.000 TRP 43 1.040 -1.076 -0.844 10.570 -99.200 -91.000 TRP6 43 1.020 -0.439 -2.753 9.339 -99.200 -91.000 TRP 45 1.040 -10.470 -0.971 3.781 -99.200 -91.000 TRP6 45 1.020 -10.272 -3.033 4.911 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqiA6 GLY 1 HA2 0.01 -0.13 0.20 -0.51 4.01 3.58 2gqiA6 GLY 1 HA3 0.01 0.01 0.11 -0.51 4.01 3.64 2gqiA6 SER 2 H 0.02 0.03 0.06 -0.55 8.46 8.02 2gqiA6 SER 2 HA 0.02 0.06 0.43 -0.75 4.49 4.26 2gqiA6 SER 2 HB2 0.01 0.01 0.11 -0.04 3.95 4.04 2gqiA6 SER 2 HB3 0.02 -0.00 -0.04 -0.04 3.93 3.86 2gqiA6 SER 3 H 0.03 0.07 0.14 -0.55 8.46 8.15 2gqiA6 SER 3 HA 0.06 0.14 0.35 -0.75 4.49 4.28 2gqiA6 SER 3 HB2 0.02 -0.11 0.15 -0.04 3.95 3.98 2gqiA6 SER 3 HB3 0.02 0.10 -0.11 -0.04 3.93 3.90 2gqiA6 GLY 4 H 0.02 -0.00 -0.11 -0.55 8.43 7.79 2gqiA6 GLY 4 HA2 0.01 -0.04 0.28 -0.51 4.01 3.75 2gqiA6 GLY 4 HA3 0.02 0.07 0.33 -0.51 4.01 3.92 2gqiA6 SER 5 H 0.02 0.27 0.31 -0.55 8.46 8.51 2gqiA6 SER 5 HA 0.01 -0.08 0.39 -0.75 4.49 4.05 2gqiA6 SER 5 HB2 0.02 -0.05 0.15 -0.04 3.95 4.02 2gqiA6 SER 5 HB3 0.02 0.11 0.11 -0.04 3.93 4.13 2gqiA6 SER 6 H 0.00 0.02 0.14 -0.55 8.46 8.07 2gqiA6 SER 6 HA -0.00 -0.05 0.26 -0.75 4.49 3.95 2gqiA6 SER 6 HB2 -0.00 -0.08 0.12 -0.04 3.95 3.95 2gqiA6 SER 6 HB3 -0.00 0.34 -0.04 -0.04 3.93 4.18 2gqiA6 GLY 7 H -0.01 -0.00 0.12 -0.55 8.43 8.00 2gqiA6 GLY 7 HA2 -0.04 0.13 0.42 -0.51 4.01 4.01 2gqiA6 GLY 7 HA3 -0.03 -0.07 0.34 -0.51 4.01 3.73 2gqiA6 ARG 8 H -0.04 0.26 0.24 -0.55 8.46 8.36 2gqiA6 ARG 8 HA -0.02 0.11 0.67 -0.75 4.34 4.35 2gqiA6 ARG 8 HB2 -0.01 0.07 0.05 -0.04 1.90 1.96 2gqiA6 ARG 8 HB3 -0.02 -0.02 0.15 -0.04 1.80 1.87 2gqiA6 ARG 8 HG2 -0.02 -0.11 -0.32 -0.04 1.67 1.19 2gqiA6 ARG 8 HG3 -0.01 0.06 -0.07 -0.04 1.67 1.60 2gqiA6 ARG 8 HD2 -0.01 -0.04 -0.08 -0.04 3.22 3.05 2gqiA6 ARG 8 HD3 -0.01 0.04 -0.04 -0.04 3.22 3.16 2gqiA6 ARG 9 H -0.02 0.22 0.23 -0.55 8.46 8.33 2gqiA6 ARG 9 HA -0.01 0.14 0.96 -0.75 4.34 4.68 2gqiA6 ARG 9 HB2 -0.02 0.02 0.09 -0.04 1.90 1.95 2gqiA6 ARG 9 HB3 -0.01 -0.03 0.07 -0.04 1.80 1.79 2gqiA6 ARG 9 HG2 -0.00 0.09 0.30 -0.04 1.67 2.02 2gqiA6 ARG 9 HG3 -0.02 -0.02 0.08 -0.04 1.67 1.67 2gqiA6 ARG 9 HD2 -0.02 -0.03 -0.02 -0.04 3.22 3.12 2gqiA6 ARG 9 HD3 -0.03 -0.05 0.03 -0.04 3.22 3.12 2gqiA6 VAL 10 H 0.05 0.35 0.28 -0.55 8.24 8.37 2gqiA6 VAL 10 HA 0.01 0.22 0.97 -0.75 4.13 4.58 2gqiA6 VAL 10 HB -0.01 0.01 0.03 -0.04 2.12 2.11 2gqiA6 VAL 10 HG13 -0.03 -0.01 -0.40 -0.04 0.97 0.50 2gqiA6 VAL 10 HG23 0.01 -0.02 -0.20 -0.04 0.95 0.71 2gqiA6 ARG 11 H 0.04 0.39 0.29 -0.55 8.46 8.62 2gqiA6 ARG 11 HA 0.11 0.27 0.96 -0.75 4.34 4.92 2gqiA6 ARG 11 HB2 0.02 -0.00 -0.13 -0.04 1.90 1.75 2gqiA6 ARG 11 HB3 0.03 -0.04 -0.01 -0.04 1.80 1.74 2gqiA6 ARG 11 HG2 0.05 -0.05 -0.24 -0.04 1.67 1.39 2gqiA6 ARG 11 HG3 0.01 0.21 -0.01 -0.04 1.67 1.84 2gqiA6 ARG 11 HD2 0.02 -0.04 -0.14 -0.04 3.22 3.02 2gqiA6 ARG 11 HD3 0.02 -0.01 -0.06 -0.04 3.22 3.13 2gqiA6 ALA 12 H 0.19 0.62 -0.05 -0.55 8.40 8.61 2gqiA6 ALA 12 HA 0.13 0.13 0.64 -0.75 4.34 4.49 2gqiA6 ALA 12 HB3 0.39 0.06 -0.10 -0.04 1.41 1.72 2gqiA6 ILE 13 H 0.07 0.36 0.23 -0.55 8.25 8.35 2gqiA6 ILE 13 HA 0.05 -0.03 0.33 -0.75 4.18 3.78 2gqiA6 ILE 13 HB 0.03 -0.04 0.06 -0.04 1.89 1.90 2gqiA6 ILE 13 HG12 0.02 0.21 -0.04 -0.04 1.49 1.64 2gqiA6 ILE 13 HG13 0.04 0.02 -0.15 -0.04 1.21 1.09 2gqiA6 ILE 13 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.85 2gqiA6 ILE 13 HD13 0.01 -0.00 -0.07 -0.04 0.88 0.77 2gqiA6 LEU 14 H 0.12 0.24 -0.35 -0.55 8.37 7.83 2gqiA6 LEU 14 HA 0.06 0.12 0.79 -0.75 4.35 4.57 2gqiA6 LEU 14 HB2 0.06 0.01 0.02 -0.04 1.64 1.69 2gqiA6 LEU 14 HB3 0.04 0.07 0.05 -0.04 1.64 1.76 2gqiA6 LEU 14 HG 0.03 -0.02 -0.42 -0.04 1.64 1.18 2gqiA6 LEU 14 HD13 0.02 -0.01 -0.03 -0.04 0.93 0.87 2gqiA6 LEU 14 HD23 0.02 0.00 0.12 -0.04 0.89 0.99 2gqiA6 PRO 15 HA 0.02 0.09 0.36 -0.51 4.44 4.40 2gqiA6 PRO 15 HB2 -0.06 0.07 0.05 -0.04 2.28 2.30 2gqiA6 PRO 15 HB3 0.00 -0.17 0.26 -0.04 2.02 2.07 2gqiA6 PRO 15 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 2gqiA6 PRO 15 HG3 0.00 0.03 0.12 -0.04 2.03 2.14 2gqiA6 PRO 15 HD2 0.03 0.13 0.25 -0.04 3.68 4.05 2gqiA6 PRO 15 HD3 0.04 0.10 0.22 -0.04 3.65 3.97 2gqiA6 TYR 16 H -0.37 0.59 0.32 -0.55 8.29 8.28 2gqiA6 TYR 16 HA -0.23 0.10 0.68 -0.75 4.56 4.36 2gqiA6 TYR 16 HB2 -0.30 0.12 -0.11 -0.04 3.06 2.73 2gqiA6 TYR 16 HB3 -1.71 -0.07 0.02 -0.04 2.98 1.18 2gqiA6 TYR 16 HD2 -0.21 0.03 -0.08 -0.04 7.15 6.85 2gqiA6 TYR 16 HE2 0.06 -0.08 -0.11 -0.04 6.85 6.68 2gqiA6 THR 17 H -0.74 0.19 0.12 -0.55 8.28 7.30 2gqiA6 THR 17 HA -0.31 0.06 0.86 -0.75 4.39 4.25 2gqiA6 THR 17 HB -0.32 -0.00 0.14 -0.04 4.32 4.09 2gqiA6 THR 17 HG23 -0.15 0.08 -0.08 -0.04 1.22 1.03 2gqiA6 LYS 18 H -0.15 0.05 0.03 -0.55 8.42 7.80 2gqiA6 LYS 18 HA 0.11 0.05 0.14 -0.75 4.32 3.87 2gqiA6 LYS 18 HB2 0.09 0.20 -0.44 -0.04 1.87 1.68 2gqiA6 LYS 18 HB3 0.09 -0.17 -0.48 -0.04 1.79 1.18 2gqiA6 LYS 18 HG2 -0.01 -0.07 -0.04 -0.04 1.46 1.30 2gqiA6 LYS 18 HG3 -0.01 0.02 -0.49 -0.04 1.46 0.94 2gqiA6 LYS 18 HD2 0.05 0.02 0.05 -0.04 1.69 1.77 2gqiA6 LYS 18 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 2gqiA6 LYS 18 HE2 0.04 0.11 -0.21 -0.04 2.99 2.88 2gqiA6 LYS 18 HE3 0.04 0.05 -0.01 -0.04 2.99 3.02 2gqiA6 VAL 19 H 0.09 0.05 0.07 -0.55 8.24 7.89 2gqiA6 VAL 19 HA -0.01 0.25 0.89 -0.75 4.13 4.50 2gqiA6 VAL 19 HB 0.07 -0.12 0.05 -0.04 2.12 2.08 2gqiA6 VAL 19 HG13 0.02 0.06 -0.08 -0.04 0.97 0.94 2gqiA6 VAL 19 HG23 0.06 0.01 -0.07 -0.04 0.95 0.91 2gqiA6 PRO 20 HA 0.01 0.04 0.46 -0.51 4.44 4.44 2gqiA6 PRO 20 HB2 0.00 0.04 -0.02 -0.04 2.28 2.27 2gqiA6 PRO 20 HB3 0.00 0.03 0.09 -0.04 2.02 2.10 2gqiA6 PRO 20 HG2 0.00 0.04 0.08 -0.04 2.03 2.10 2gqiA6 PRO 20 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 2gqiA6 PRO 20 HD2 -0.00 0.09 0.22 -0.04 3.68 3.95 2gqiA6 PRO 20 HD3 -0.01 0.20 0.17 -0.04 3.65 3.97 2gqiA6 ASP 21 H 0.01 0.14 0.21 -0.55 8.40 8.22 2gqiA6 ASP 21 HA 0.01 0.01 0.36 -0.75 4.63 4.26 2gqiA6 ASP 21 HB2 0.01 0.14 0.28 -0.04 2.71 3.10 2gqiA6 ASP 21 HB3 0.01 -0.03 0.17 -0.04 2.70 2.80 2gqiA6 THR 22 H 0.03 0.15 -0.03 -0.55 8.28 7.88 2gqiA6 THR 22 HA 0.02 0.18 0.71 -0.75 4.39 4.54 2gqiA6 THR 22 HB 0.01 -0.09 0.14 -0.04 4.32 4.33 2gqiA6 THR 22 HG23 0.02 0.12 -0.49 -0.04 1.22 0.83 2gqiA6 ASP 23 H 0.03 0.15 0.12 -0.55 8.40 8.15 2gqiA6 ASP 23 HA 0.06 0.27 0.85 -0.75 4.63 5.05 2gqiA6 ASP 23 HB2 0.12 -0.03 0.10 -0.04 2.71 2.86 2gqiA6 ASP 23 HB3 0.15 -0.01 0.19 -0.04 2.70 2.99 2gqiA6 GLU 24 H 0.06 0.09 -0.29 -0.55 8.60 7.92 2gqiA6 GLU 24 HA 0.09 -0.00 0.72 -0.75 4.29 4.34 2gqiA6 GLU 24 HB2 0.14 -0.10 0.16 -0.04 2.09 2.25 2gqiA6 GLU 24 HB3 0.32 0.09 0.06 -0.04 1.99 2.42 2gqiA6 GLU 24 HG2 0.07 -0.12 0.02 -0.04 2.34 2.27 2gqiA6 GLU 24 HG3 0.20 0.04 0.05 -0.04 2.34 2.59 2gqiA6 ILE 25 H 0.20 0.17 0.16 -0.55 8.25 8.22 2gqiA6 ILE 25 HA 0.12 0.21 0.90 -0.75 4.18 4.66 2gqiA6 ILE 25 HB 0.17 0.02 -0.11 -0.04 1.89 1.93 2gqiA6 ILE 25 HG12 0.03 -0.08 -0.11 -0.04 1.49 1.29 2gqiA6 ILE 25 HG13 0.34 -0.02 -0.20 -0.04 1.21 1.29 2gqiA6 ILE 25 HG23 0.00 0.04 -0.29 -0.04 0.93 0.64 2gqiA6 ILE 25 HD13 0.06 0.01 -0.26 -0.04 0.88 0.65 2gqiA6 SER 26 H 0.13 0.19 0.13 -0.55 8.46 8.36 2gqiA6 SER 26 HA 0.00 0.27 0.86 -0.75 4.49 4.87 2gqiA6 SER 26 HB2 -0.08 0.15 0.21 -0.04 3.95 4.19 2gqiA6 SER 26 HB3 -0.02 -0.16 0.16 -0.04 3.93 3.87 2gqiA6 PHE 27 H -0.51 0.40 0.32 -0.55 8.34 7.99 2gqiA6 PHE 27 HA 0.10 0.15 0.90 -0.75 4.62 5.02 2gqiA6 PHE 27 HB2 0.29 0.06 0.01 -0.04 3.15 3.47 2gqiA6 PHE 27 HB3 0.33 -0.03 -0.11 -0.04 3.06 3.21 2gqiA6 PHE 27 HD2 0.22 0.02 -0.35 -0.04 7.28 7.13 2gqiA6 PHE 27 HE2 -0.03 0.10 -0.09 -0.04 7.38 7.32 2gqiA6 PHE 27 HZ -0.34 -0.06 -0.07 -0.04 7.32 6.81 2gqiA6 LEU 28 H 0.21 0.13 0.18 -0.55 8.37 8.34 2gqiA6 LEU 28 HA 0.06 0.13 0.99 -0.75 4.35 4.77 2gqiA6 LEU 28 HB2 0.06 -0.00 0.08 -0.04 1.64 1.74 2gqiA6 LEU 28 HB3 0.04 0.05 0.09 -0.04 1.64 1.78 2gqiA6 LEU 28 HG 0.04 -0.07 -0.26 -0.04 1.64 1.30 2gqiA6 LEU 28 HD13 0.02 0.01 -0.02 -0.04 0.93 0.90 2gqiA6 LEU 28 HD23 -0.00 0.01 -0.00 -0.04 0.89 0.85 2gqiA6 LYS 29 H 0.06 0.08 0.10 -0.55 8.42 8.12 2gqiA6 LYS 29 HA 0.12 0.27 0.14 -0.75 4.32 4.09 2gqiA6 LYS 29 HB2 0.04 -0.05 0.14 -0.04 1.87 1.96 2gqiA6 LYS 29 HB3 0.04 -0.04 0.01 -0.04 1.79 1.76 2gqiA6 LYS 29 HG2 0.05 0.01 -0.01 -0.04 1.46 1.47 2gqiA6 LYS 29 HG3 0.05 0.14 0.01 -0.04 1.46 1.62 2gqiA6 LYS 29 HD2 0.02 0.06 0.06 -0.04 1.69 1.79 2gqiA6 LYS 29 HD3 0.02 -0.08 0.02 -0.04 1.68 1.60 2gqiA6 LYS 29 HE2 0.02 -0.05 -0.14 -0.04 2.99 2.78 2gqiA6 LYS 29 HE3 0.03 0.02 -0.05 -0.04 2.99 2.94 2gqiA6 GLY 30 H 0.09 0.70 0.13 -0.55 8.43 8.80 2gqiA6 GLY 30 HA2 0.03 -0.03 0.31 -0.51 4.01 3.81 2gqiA6 GLY 30 HA3 0.02 0.12 0.65 -0.51 4.01 4.29 2gqiA6 ASP 31 H 0.05 0.61 -0.50 -0.55 8.40 8.02 2gqiA6 ASP 31 HA -0.16 -0.08 0.40 -0.75 4.63 4.04 2gqiA6 ASP 31 HB2 0.18 0.12 0.12 -0.04 2.71 3.09 2gqiA6 ASP 31 HB3 -0.34 -0.06 0.04 -0.04 2.70 2.30 2gqiA6 MET 32 H -0.34 -0.00 0.27 -0.55 8.47 7.85 2gqiA6 MET 32 HA -0.22 0.27 0.98 -0.75 4.52 4.81 2gqiA6 MET 32 HB2 -0.17 -0.09 0.17 -0.04 2.15 2.02 2gqiA6 MET 32 HB3 -0.13 0.04 0.15 -0.04 2.03 2.04 2gqiA6 MET 32 HG2 -0.04 0.07 0.07 -0.04 2.63 2.69 2gqiA6 MET 32 HG3 -0.07 0.15 0.04 -0.04 2.56 2.63 2gqiA6 MET 32 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 2gqiA6 PHE 33 H 0.01 0.51 0.35 -0.55 8.34 8.65 2gqiA6 PHE 33 HA -0.07 0.22 0.48 -0.75 4.62 4.50 2gqiA6 PHE 33 HB2 -0.13 -0.01 -0.19 -0.04 3.15 2.78 2gqiA6 PHE 33 HB3 -0.13 -0.14 -0.18 -0.04 3.06 2.57 2gqiA6 PHE 33 HD2 -0.18 -0.01 -0.31 -0.04 7.28 6.74 2gqiA6 PHE 33 HE2 -0.27 0.01 -0.19 -0.04 7.38 6.90 2gqiA6 PHE 33 HZ -0.62 -0.02 -0.19 -0.04 7.32 6.45 2gqiA6 ILE 34 H 0.11 -0.01 0.04 -0.55 8.25 7.85 2gqiA6 ILE 34 HA -0.05 0.23 0.96 -0.75 4.18 4.56 2gqiA6 ILE 34 HB 0.01 -0.02 0.17 -0.04 1.89 2.01 2gqiA6 ILE 34 HG12 -0.03 0.04 -0.13 -0.04 1.49 1.34 2gqiA6 ILE 34 HG13 0.00 -0.11 -0.39 -0.04 1.21 0.67 2gqiA6 ILE 34 HG23 -0.31 0.05 -0.16 -0.04 0.93 0.47 2gqiA6 ILE 34 HD13 0.04 0.01 -0.05 -0.04 0.88 0.84 2gqiA6 VAL 35 H -0.05 0.41 0.12 -0.55 8.24 8.16 2gqiA6 VAL 35 HA 0.01 -0.10 0.24 -0.75 4.13 3.53 2gqiA6 VAL 35 HB -0.03 0.13 0.15 -0.04 2.12 2.33 2gqiA6 VAL 35 HG13 0.02 -0.02 -0.31 -0.04 0.97 0.62 2gqiA6 VAL 35 HG23 -0.03 -0.04 -0.15 -0.04 0.95 0.69 2gqiA6 HIS 36 H 0.20 0.29 0.26 -0.55 8.41 8.62 2gqiA6 HIS 36 HA 0.08 0.20 0.91 -0.75 4.63 5.07 2gqiA6 HIS 36 HB2 0.29 0.13 0.25 -0.04 3.26 3.90 2gqiA6 HIS 36 HB3 0.14 -0.04 0.04 -0.04 3.20 3.31 2gqiA6 HIS 36 HD2 0.07 0.02 0.00 -0.04 6.97 7.02 2gqiA6 HIS 36 HE1 0.06 -0.08 0.00 -0.04 7.75 7.69 2gqiA6 ASN 37 H 0.29 0.23 0.23 -0.55 8.53 8.74 2gqiA6 ASN 37 HA 0.10 0.23 0.94 -0.75 4.76 5.28 2gqiA6 ASN 37 HB2 0.10 0.06 -0.04 -0.04 2.88 2.96 2gqiA6 ASN 37 HB3 0.16 -0.13 0.10 -0.04 2.79 2.88 2gqiA6 ASN 37 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2gqiA6 ASN 37 HD22 0.02 0.10 0.02 -0.04 7.74 7.85 2gqiA6 GLU 38 H 0.07 0.23 0.09 -0.55 8.60 8.44 2gqiA6 GLU 38 HA 0.08 0.05 0.83 -0.75 4.29 4.50 2gqiA6 GLU 38 HB2 0.04 -0.00 0.21 -0.04 2.09 2.29 2gqiA6 GLU 38 HB3 0.04 0.07 0.07 -0.04 1.99 2.13 2gqiA6 GLU 38 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 2gqiA6 GLU 38 HG3 0.04 -0.02 -0.13 -0.04 2.34 2.18 2gqiA6 LEU 39 H 0.13 0.22 0.35 -0.55 8.37 8.52 2gqiA6 LEU 39 HA 0.08 0.12 0.62 -0.75 4.35 4.41 2gqiA6 LEU 39 HB2 0.23 0.07 -0.17 -0.04 1.64 1.73 2gqiA6 LEU 39 HB3 0.14 -0.07 0.13 -0.04 1.64 1.79 2gqiA6 LEU 39 HG 0.15 0.00 -0.07 -0.04 1.64 1.67 2gqiA6 LEU 39 HD13 0.03 0.01 -0.05 -0.04 0.93 0.88 2gqiA6 LEU 39 HD23 0.19 -0.07 -0.18 -0.04 0.89 0.79 2gqiA6 GLU 40 H 0.11 0.12 0.14 -0.55 8.60 8.41 2gqiA6 GLU 40 HA 0.09 0.20 0.92 -0.75 4.29 4.74 2gqiA6 GLU 40 HB2 0.07 0.03 0.06 -0.04 2.09 2.20 2gqiA6 GLU 40 HB3 0.07 -0.08 0.14 -0.04 1.99 2.09 2gqiA6 GLU 40 HG2 0.05 0.03 -0.22 -0.04 2.34 2.15 2gqiA6 GLU 40 HG3 0.04 0.03 -0.01 -0.04 2.34 2.36 2gqiA6 ASP 41 H 0.10 0.17 0.15 -0.55 8.40 8.27 2gqiA6 ASP 41 HA 0.13 0.04 0.32 -0.75 4.63 4.36 2gqiA6 ASP 41 HB2 0.43 0.20 0.13 -0.04 2.71 3.43 2gqiA6 ASP 41 HB3 0.26 0.01 0.14 -0.04 2.70 3.08 2gqiA6 GLY 42 H 0.08 0.01 -0.27 -0.55 8.43 7.71 2gqiA6 GLY 42 HA2 -0.13 -0.00 0.28 -0.51 4.01 3.65 2gqiA6 GLY 42 HA3 -0.29 0.07 0.47 -0.51 4.01 3.75 2gqiA6 TRP 43 H 0.11 0.23 -0.13 -0.55 7.97 7.63 2gqiA6 TRP 43 HA -0.04 0.35 0.57 -0.75 4.62 4.74 2gqiA6 TRP 43 HB2 0.02 0.03 -0.19 -0.04 3.23 3.06 2gqiA6 TRP 43 HB3 0.02 -0.10 -0.06 -0.04 3.23 3.05 2gqiA6 TRP 43 HD1 0.01 0.01 -0.67 -0.04 7.22 6.52 2gqiA6 TRP 43 HE1 0.00 -0.02 0.01 -0.04 10.20 10.16 2gqiA6 TRP 43 HE3 -0.05 -0.18 -0.44 -0.04 7.59 6.88 2gqiA6 TRP 43 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.38 2gqiA6 TRP 43 HZ3 -0.09 0.17 -0.19 -0.04 7.13 6.98 2gqiA6 TRP 43 HH2 -0.00 -0.01 -0.03 -0.04 7.19 7.11 2gqiA6 MET 44 H 0.19 0.29 0.23 -0.55 8.47 8.63 2gqiA6 MET 44 HA 0.17 0.04 0.90 -0.75 4.52 4.88 2gqiA6 MET 44 HB2 -0.01 -0.05 -0.01 -0.04 2.15 2.03 2gqiA6 MET 44 HB3 0.06 0.08 0.00 -0.04 2.03 2.13 2gqiA6 MET 44 HG2 0.05 0.21 -0.18 -0.04 2.63 2.67 2gqiA6 MET 44 HG3 -0.02 -0.13 -0.52 -0.04 2.56 1.85 2gqiA6 MET 44 HE3 -0.09 -0.02 -0.18 -0.04 2.10 1.77 2gqiA6 TRP 45 H 0.33 0.43 0.28 -0.55 7.97 8.46 2gqiA6 TRP 45 HA 0.05 0.34 0.72 -0.75 4.62 4.98 2gqiA6 TRP 45 HB2 0.04 -0.02 0.18 -0.04 3.23 3.39 2gqiA6 TRP 45 HB3 0.07 -0.12 0.35 -0.04 3.23 3.49 2gqiA6 TRP 45 HD1 0.04 -0.04 -0.01 -0.04 7.22 7.16 2gqiA6 TRP 45 HE1 -0.03 0.02 -0.03 -0.04 10.20 10.11 2gqiA6 TRP 45 HE3 0.01 -0.05 -0.08 -0.04 7.59 7.43 2gqiA6 TRP 45 HZ2 0.00 0.01 -0.05 -0.04 7.44 7.36 2gqiA6 TRP 45 HZ3 -0.01 -0.04 -0.09 -0.04 7.13 6.95 2gqiA6 TRP 45 HH2 0.00 0.01 -0.06 -0.04 7.19 7.10 2gqiA6 VAL 46 H -0.19 0.36 0.43 -0.55 8.24 8.29 2gqiA6 VAL 46 HA 0.11 0.29 0.72 -0.75 4.13 4.50 2gqiA6 VAL 46 HB 0.03 -0.18 -0.21 -0.04 2.12 1.71 2gqiA6 VAL 46 HG13 -0.11 0.02 -0.25 -0.04 0.97 0.59 2gqiA6 VAL 46 HG23 -0.30 -0.00 -0.25 -0.04 0.95 0.36 2gqiA6 THR 47 H 0.13 -0.04 0.07 -0.55 8.28 7.88 2gqiA6 THR 47 HA -0.01 0.36 0.94 -0.75 4.39 4.91 2gqiA6 THR 47 HB 0.20 -0.03 0.13 -0.04 4.32 4.59 2gqiA6 THR 47 HG23 0.05 0.02 -0.29 -0.04 1.22 0.97 2gqiA6 ASN 48 H 0.11 0.42 0.14 -0.55 8.53 8.65 2gqiA6 ASN 48 HA -0.20 0.25 0.50 -0.75 4.76 4.55 2gqiA6 ASN 48 HB2 0.18 0.15 0.10 -0.04 2.88 3.27 2gqiA6 ASN 48 HB3 0.02 -0.25 0.06 -0.04 2.79 2.59 2gqiA6 ASN 48 HD21 0.30 0.09 -0.10 -0.04 7.03 7.29 2gqiA6 ASN 48 HD22 0.17 -0.03 0.04 -0.04 7.74 7.88 2gqiA6 LEU 49 H -0.32 0.36 0.31 -0.55 8.37 8.18 2gqiA6 LEU 49 HA -0.05 0.26 0.81 -0.75 4.35 4.62 2gqiA6 LEU 49 HB2 -0.16 -0.07 0.09 -0.04 1.64 1.46 2gqiA6 LEU 49 HB3 -0.07 0.04 0.09 -0.04 1.64 1.66 2gqiA6 LEU 49 HG -0.13 0.00 -0.26 -0.04 1.64 1.21 2gqiA6 LEU 49 HD13 -0.08 -0.00 -0.07 -0.04 0.93 0.73 2gqiA6 LEU 49 HD23 -0.02 0.05 -0.07 -0.04 0.89 0.80 2gqiA6 ARG 50 H -0.14 -0.02 0.13 -0.55 8.46 7.87 2gqiA6 ARG 50 HA -0.04 0.23 0.68 -0.75 4.34 4.45 2gqiA6 ARG 50 HB2 -0.08 -0.03 0.14 -0.04 1.90 1.89 2gqiA6 ARG 50 HB3 -0.03 -0.03 0.11 -0.04 1.80 1.80 2gqiA6 ARG 50 HG2 -0.02 0.06 0.11 -0.04 1.67 1.77 2gqiA6 ARG 50 HG3 -0.01 -0.00 0.04 -0.04 1.67 1.66 2gqiA6 ARG 50 HD2 0.01 0.05 -0.45 -0.04 3.22 2.79 2gqiA6 ARG 50 HD3 0.00 0.02 -0.03 -0.04 3.22 3.18 2gqiA6 THR 51 H -0.02 -0.12 -0.09 -0.55 8.28 7.49 2gqiA6 THR 51 HA 0.01 0.27 0.80 -0.75 4.39 4.73 2gqiA6 THR 51 HB 0.04 0.06 0.04 -0.04 4.32 4.42 2gqiA6 THR 51 HG23 0.05 0.00 -0.08 -0.04 1.22 1.16 2gqiA6 ASP 52 H -0.01 -0.15 -0.46 -0.55 8.40 7.23 2gqiA6 ASP 52 HA 0.01 0.33 0.26 -0.75 4.63 4.48 2gqiA6 ASP 52 HB2 0.00 -0.00 -0.25 -0.04 2.71 2.42 2gqiA6 ASP 52 HB3 0.01 0.13 0.03 -0.04 2.70 2.83 2gqiA6 GLU 53 H 0.02 -0.02 -0.15 -0.55 8.60 7.90 2gqiA6 GLU 53 HA 0.01 0.22 0.87 -0.75 4.29 4.63 2gqiA6 GLU 53 HB2 0.03 -0.14 -0.11 -0.04 2.09 1.83 2gqiA6 GLU 53 HB3 0.00 0.08 0.02 -0.04 1.99 2.05 2gqiA6 GLU 53 HG2 0.02 0.11 -0.09 -0.04 2.34 2.35 2gqiA6 GLU 53 HG3 0.02 0.19 -0.34 -0.04 2.34 2.17 2gqiA6 GLN 54 H -0.04 0.15 0.16 -0.55 8.47 8.20 2gqiA6 GLN 54 HA -0.34 0.34 1.01 -0.75 4.36 4.63 2gqiA6 GLN 54 HB2 0.03 -0.02 0.08 -0.04 2.15 2.19 2gqiA6 GLN 54 HB3 -1.03 0.01 0.08 -0.04 2.02 1.04 2gqiA6 GLN 54 HG2 0.06 0.05 -0.11 -0.04 2.40 2.36 2gqiA6 GLN 54 HG3 0.02 -0.09 -0.16 -0.04 2.39 2.11 2gqiA6 GLN 54 HE21 0.15 -0.04 0.04 -0.04 6.97 7.08 2gqiA6 GLN 54 HE22 0.19 0.01 -0.00 -0.04 7.69 7.84 2gqiA6 GLY 55 H -1.08 0.40 0.32 -0.55 8.43 7.53 2gqiA6 GLY 55 HA2 -0.64 0.21 0.46 -0.51 4.01 3.53 2gqiA6 GLY 55 HA3 -0.29 -0.01 0.41 -0.51 4.01 3.61 2gqiA6 LEU 56 H -0.06 0.23 0.17 -0.55 8.37 8.17 2gqiA6 LEU 56 HA 0.10 0.16 0.95 -0.75 4.35 4.81 2gqiA6 LEU 56 HB2 0.00 -0.03 0.08 -0.04 1.64 1.65 2gqiA6 LEU 56 HB3 0.20 0.03 -0.05 -0.04 1.64 1.77 2gqiA6 LEU 56 HG 0.22 -0.01 -0.28 -0.04 1.64 1.53 2gqiA6 LEU 56 HD13 -0.10 0.00 -0.07 -0.04 0.93 0.72 2gqiA6 LEU 56 HD23 0.31 0.01 -0.12 -0.04 0.89 1.05 2gqiA6 ILE 57 H 0.11 0.24 0.21 -0.55 8.25 8.26 2gqiA6 ILE 57 HA -0.07 0.20 0.91 -0.75 4.18 4.47 2gqiA6 ILE 57 HB -0.40 0.05 -0.06 -0.04 1.89 1.44 2gqiA6 ILE 57 HG12 -0.35 0.06 -0.02 -0.04 1.49 1.14 2gqiA6 ILE 57 HG13 -0.27 -0.07 -0.19 -0.04 1.21 0.63 2gqiA6 ILE 57 HG23 -0.44 0.05 -0.33 -0.04 0.93 0.17 2gqiA6 ILE 57 HD13 -0.77 -0.00 -0.24 -0.04 0.88 -0.18 2gqiA6 VAL 58 H -0.51 0.17 0.13 -0.55 8.24 7.48 2gqiA6 VAL 58 HA -0.81 0.38 0.61 -0.75 4.13 3.55 2gqiA6 VAL 58 HB -1.15 0.12 0.15 -0.04 2.12 1.20 2gqiA6 VAL 58 HG13 -0.33 -0.01 0.11 -0.04 0.97 0.70 2gqiA6 VAL 58 HG23 -0.50 0.00 0.08 -0.04 0.95 0.49 2gqiA6 GLU 59 H -0.31 0.21 -0.04 -0.55 8.60 7.91 2gqiA6 GLU 59 HA -0.17 0.06 0.20 -0.75 4.29 3.63 2gqiA6 GLU 59 HB2 -0.09 0.06 -0.01 -0.04 2.09 2.01 2gqiA6 GLU 59 HB3 -0.12 0.00 -0.01 -0.04 1.99 1.83 2gqiA6 GLU 59 HG2 -0.16 -0.09 -0.00 -0.04 2.34 2.05 2gqiA6 GLU 59 HG3 -0.13 0.09 -0.28 -0.04 2.34 1.97 2gqiA6 ASP 60 H -0.24 -0.05 -0.69 -0.55 8.40 6.87 2gqiA6 ASP 60 HA -0.09 0.14 0.44 -0.75 4.63 4.36 2gqiA6 ASP 60 HB2 -0.14 -0.04 0.03 -0.04 2.71 2.53 2gqiA6 ASP 60 HB3 -0.16 -0.02 -0.01 -0.04 2.70 2.46 2gqiA6 LEU 61 H -0.17 0.35 -0.17 -0.55 8.37 7.83 2gqiA6 LEU 61 HA -0.02 0.09 0.52 -0.75 4.35 4.19 2gqiA6 LEU 61 HB2 -0.12 0.07 0.12 -0.04 1.64 1.66 2gqiA6 LEU 61 HB3 0.11 0.03 -0.04 -0.04 1.64 1.69 2gqiA6 LEU 61 HG -0.09 -0.07 -0.01 -0.04 1.64 1.42 2gqiA6 LEU 61 HD13 -0.19 -0.03 0.02 -0.04 0.93 0.69 2gqiA6 LEU 61 HD23 0.07 0.03 -0.03 -0.04 0.89 0.92 2gqiA6 VAL 62 H -0.12 0.11 -0.33 -0.55 8.24 7.36 2gqiA6 VAL 62 HA -0.01 0.08 1.03 -0.75 4.13 4.48 2gqiA6 VAL 62 HB -0.05 -0.02 0.03 -0.04 2.12 2.03 2gqiA6 VAL 62 HG13 -0.31 -0.03 -0.33 -0.04 0.97 0.27 2gqiA6 VAL 62 HG23 -0.14 0.02 -0.20 -0.04 0.95 0.58 2gqiA6 GLU 63 H -0.01 0.34 0.33 -0.55 8.60 8.72 2gqiA6 GLU 63 HA -0.03 0.21 0.79 -0.75 4.29 4.50 2gqiA6 GLU 63 HB2 -0.01 -0.00 0.10 -0.04 2.09 2.13 2gqiA6 GLU 63 HB3 -0.01 0.06 -0.20 -0.04 1.99 1.80 2gqiA6 GLU 63 HG2 0.01 -0.03 -0.04 -0.04 2.34 2.24 2gqiA6 GLU 63 HG3 0.00 0.01 -0.49 -0.04 2.34 1.81 2gqiA6 GLU 64 H -0.02 0.16 0.14 -0.55 8.60 8.34 2gqiA6 GLU 64 HA -0.01 0.11 0.61 -0.75 4.29 4.24 2gqiA6 GLU 64 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.19 2gqiA6 GLU 64 HB3 -0.01 0.04 -0.06 -0.04 1.99 1.92 2gqiA6 GLU 64 HG2 -0.02 0.05 -0.02 -0.04 2.34 2.31 2gqiA6 GLU 64 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.23 2gqiA6 VAL 65 H -0.01 0.32 0.23 -0.55 8.24 8.24 2gqiA6 VAL 65 HA -0.00 0.10 0.63 -0.75 4.13 4.10 2gqiA6 VAL 65 HB -0.00 0.05 0.14 -0.04 2.12 2.27 2gqiA6 VAL 65 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 2gqiA6 VAL 65 HG23 0.00 0.01 -0.12 -0.04 0.95 0.80 2gqiA6 SER 66 H -0.00 0.26 0.12 -0.55 8.46 8.29 2gqiA6 SER 66 HA -0.01 0.06 0.50 -0.75 4.49 4.30 2gqiA6 SER 66 HB2 -0.00 0.02 0.10 -0.04 3.95 4.02 2gqiA6 SER 66 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.05 2gqiA6 GLY 67 H -0.01 0.29 0.28 -0.55 8.43 8.44 2gqiA6 GLY 67 HA2 -0.00 0.10 0.46 -0.51 4.01 4.06 2gqiA6 GLY 67 HA3 -0.00 0.03 0.32 -0.51 4.01 3.85 2gqiA6 PRO 68 HA -0.00 0.12 0.38 -0.51 4.44 4.42 2gqiA6 PRO 68 HB2 -0.00 0.01 0.05 -0.04 2.28 2.30 2gqiA6 PRO 68 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 2gqiA6 PRO 68 HG2 -0.01 0.03 -0.03 -0.04 2.03 1.98 2gqiA6 PRO 68 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 2gqiA6 PRO 68 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 2gqiA6 PRO 68 HD3 -0.00 0.14 0.17 -0.04 3.65 3.91 2gqiA6 SER 69 H -0.01 -0.06 -0.82 -0.55 8.46 7.03 2gqiA6 SER 69 HA -0.01 -0.08 0.31 -0.75 4.49 3.97 2gqiA6 SER 69 HB2 -0.01 0.03 0.04 -0.04 3.95 3.98 2gqiA6 SER 69 HB3 -0.01 0.10 0.04 -0.04 3.93 4.02 2gqiA6 SER 70 H -0.01 0.01 0.18 -0.55 8.46 8.10 2gqiA6 SER 70 HA -0.00 0.00 0.41 -0.75 4.49 4.15 2gqiA6 SER 70 HB2 -0.01 0.02 0.18 -0.04 3.95 4.10 2gqiA6 SER 70 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2gqiA6 GLY 71 H -0.00 0.15 0.12 -0.55 8.43 8.16 2gqiA6 GLY 71 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 2gqiA6 GLY 71 HA3 -0.00 0.15 0.20 -0.51 4.01 3.84