============================================================================= 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 3.335 -6.603 3.965 -99.200 -91.000 PHE 27 1.000 1.764 -4.265 -0.654 -99.200 -91.000 PHE 33 1.000 -1.079 -0.630 -3.096 -99.200 -91.000 HIS 36 0.900 -11.047 3.256 -1.036 -99.200 -91.000 TRP 43 1.040 -1.263 -1.024 10.599 -99.200 -91.000 TRP6 43 1.020 -0.536 -2.631 9.032 -99.200 -91.000 TRP 45 1.040 -10.467 -0.971 3.651 -99.200 -91.000 TRP6 45 1.020 -10.472 -2.919 4.983 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqiA10 GLY 1 HA2 -0.01 -0.04 0.15 -0.51 4.01 3.59 2gqiA10 GLY 1 HA3 -0.01 -0.03 0.11 -0.51 4.01 3.56 2gqiA10 SER 2 H -0.01 0.10 0.02 -0.55 8.46 8.03 2gqiA10 SER 2 HA -0.00 0.20 0.84 -0.75 4.49 4.77 2gqiA10 SER 2 HB2 -0.00 0.04 0.01 -0.04 3.95 3.96 2gqiA10 SER 2 HB3 -0.01 0.00 0.03 -0.04 3.93 3.91 2gqiA10 SER 3 H 0.00 0.30 0.07 -0.55 8.46 8.29 2gqiA10 SER 3 HA 0.01 0.10 0.81 -0.75 4.49 4.65 2gqiA10 SER 3 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 2gqiA10 SER 3 HB3 0.01 0.05 0.09 -0.04 3.93 4.03 2gqiA10 GLY 4 H 0.02 0.07 0.13 -0.55 8.43 8.09 2gqiA10 GLY 4 HA2 0.01 0.03 0.31 -0.51 4.01 3.85 2gqiA10 GLY 4 HA3 0.01 0.17 0.75 -0.51 4.01 4.43 2gqiA10 SER 5 H 0.02 0.08 0.20 -0.55 8.46 8.22 2gqiA10 SER 5 HA 0.02 0.23 0.93 -0.75 4.49 4.92 2gqiA10 SER 5 HB2 0.04 -0.02 0.06 -0.04 3.95 3.99 2gqiA10 SER 5 HB3 0.03 0.04 0.10 -0.04 3.93 4.06 2gqiA10 SER 6 H 0.02 0.16 0.13 -0.55 8.46 8.22 2gqiA10 SER 6 HA 0.01 0.16 0.87 -0.75 4.49 4.77 2gqiA10 SER 6 HB2 0.01 0.02 -0.00 -0.04 3.95 3.93 2gqiA10 SER 6 HB3 0.01 -0.02 0.06 -0.04 3.93 3.93 2gqiA10 GLY 7 H 0.00 0.16 0.12 -0.55 8.43 8.17 2gqiA10 GLY 7 HA2 -0.02 0.20 0.56 -0.51 4.01 4.24 2gqiA10 GLY 7 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 2gqiA10 ARG 8 H -0.03 0.34 0.19 -0.55 8.46 8.40 2gqiA10 ARG 8 HA -0.01 0.16 0.87 -0.75 4.34 4.60 2gqiA10 ARG 8 HB2 -0.01 0.05 -0.05 -0.04 1.90 1.85 2gqiA10 ARG 8 HB3 -0.01 -0.06 0.10 -0.04 1.80 1.79 2gqiA10 ARG 8 HG2 -0.02 -0.04 -0.30 -0.04 1.67 1.28 2gqiA10 ARG 8 HG3 -0.01 0.04 -0.02 -0.04 1.67 1.64 2gqiA10 ARG 8 HD2 -0.01 0.03 -0.06 -0.04 3.22 3.14 2gqiA10 ARG 8 HD3 -0.01 -0.05 -0.09 -0.04 3.22 3.02 2gqiA10 ARG 9 H -0.01 0.24 0.17 -0.55 8.46 8.31 2gqiA10 ARG 9 HA -0.00 0.11 0.87 -0.75 4.34 4.56 2gqiA10 ARG 9 HB2 -0.01 0.01 0.09 -0.04 1.90 1.95 2gqiA10 ARG 9 HB3 -0.01 -0.01 0.09 -0.04 1.80 1.83 2gqiA10 ARG 9 HG2 -0.01 0.01 0.20 -0.04 1.67 1.84 2gqiA10 ARG 9 HG3 -0.02 0.03 0.16 -0.04 1.67 1.80 2gqiA10 ARG 9 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2gqiA10 ARG 9 HD3 -0.03 -0.05 0.02 -0.04 3.22 3.12 2gqiA10 VAL 10 H 0.06 0.24 0.18 -0.55 8.24 8.17 2gqiA10 VAL 10 HA 0.01 0.23 0.86 -0.75 4.13 4.49 2gqiA10 VAL 10 HB -0.00 -0.03 -0.12 -0.04 2.12 1.93 2gqiA10 VAL 10 HG13 -0.03 0.04 -0.35 -0.04 0.97 0.60 2gqiA10 VAL 10 HG23 -0.00 -0.02 -0.17 -0.04 0.95 0.72 2gqiA10 ARG 11 H 0.03 0.44 0.21 -0.55 8.46 8.59 2gqiA10 ARG 11 HA 0.05 0.21 0.91 -0.75 4.34 4.75 2gqiA10 ARG 11 HB2 -0.01 0.01 -0.11 -0.04 1.90 1.75 2gqiA10 ARG 11 HB3 0.01 0.04 0.02 -0.04 1.80 1.83 2gqiA10 ARG 11 HG2 0.03 -0.01 -0.57 -0.04 1.67 1.08 2gqiA10 ARG 11 HG3 -0.01 0.01 -0.24 -0.04 1.67 1.39 2gqiA10 ARG 11 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 2gqiA10 ARG 11 HD3 -0.01 -0.01 -0.07 -0.04 3.22 3.09 2gqiA10 ALA 12 H 0.13 0.49 -0.00 -0.55 8.40 8.47 2gqiA10 ALA 12 HA 0.10 0.12 0.57 -0.75 4.34 4.38 2gqiA10 ALA 12 HB3 0.29 0.05 -0.00 -0.04 1.41 1.71 2gqiA10 ILE 13 H 0.06 0.42 0.33 -0.55 8.25 8.51 2gqiA10 ILE 13 HA 0.04 0.02 0.44 -0.75 4.18 3.93 2gqiA10 ILE 13 HB 0.02 -0.04 0.10 -0.04 1.89 1.93 2gqiA10 ILE 13 HG12 0.01 0.25 0.04 -0.04 1.49 1.75 2gqiA10 ILE 13 HG13 0.04 0.01 -0.18 -0.04 1.21 1.04 2gqiA10 ILE 13 HG23 0.01 -0.00 -0.04 -0.04 0.93 0.85 2gqiA10 ILE 13 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 2gqiA10 LEU 14 H 0.13 0.19 -0.21 -0.55 8.37 7.93 2gqiA10 LEU 14 HA 0.08 0.11 0.65 -0.75 4.35 4.43 2gqiA10 LEU 14 HB2 0.06 -0.01 -0.04 -0.04 1.64 1.62 2gqiA10 LEU 14 HB3 0.07 0.10 0.05 -0.04 1.64 1.81 2gqiA10 LEU 14 HG 0.04 0.25 -0.14 -0.04 1.64 1.75 2gqiA10 LEU 14 HD13 0.02 -0.01 -0.04 -0.04 0.93 0.86 2gqiA10 LEU 14 HD23 0.03 -0.02 0.10 -0.04 0.89 0.96 2gqiA10 PRO 15 HA 0.08 0.05 0.39 -0.51 4.44 4.44 2gqiA10 PRO 15 HB2 -0.02 0.07 0.03 -0.04 2.28 2.32 2gqiA10 PRO 15 HB3 0.02 -0.08 0.21 -0.04 2.02 2.13 2gqiA10 PRO 15 HG2 0.02 0.05 0.05 -0.04 2.03 2.12 2gqiA10 PRO 15 HG3 0.02 0.05 0.10 -0.04 2.03 2.16 2gqiA10 PRO 15 HD2 0.05 0.14 0.24 -0.04 3.68 4.08 2gqiA10 PRO 15 HD3 0.06 0.10 0.21 -0.04 3.65 3.98 2gqiA10 TYR 16 H -0.31 0.45 0.28 -0.55 8.29 8.16 2gqiA10 TYR 16 HA -0.19 0.14 0.72 -0.75 4.56 4.47 2gqiA10 TYR 16 HB2 -0.32 0.12 -0.20 -0.04 3.06 2.62 2gqiA10 TYR 16 HB3 -1.84 -0.09 0.04 -0.04 2.98 1.06 2gqiA10 TYR 16 HD2 -0.05 0.06 0.02 -0.04 7.15 7.13 2gqiA10 TYR 16 HE2 0.11 0.00 -0.03 -0.04 6.85 6.89 2gqiA10 THR 17 H -0.58 0.20 0.06 -0.55 8.28 7.40 2gqiA10 THR 17 HA -0.32 0.11 0.89 -0.75 4.39 4.32 2gqiA10 THR 17 HB -0.26 -0.01 0.19 -0.04 4.32 4.20 2gqiA10 THR 17 HG23 -0.15 0.03 -0.03 -0.04 1.22 1.03 2gqiA10 LYS 18 H -0.34 0.11 -0.04 -0.55 8.42 7.60 2gqiA10 LYS 18 HA -0.23 -0.01 0.11 -0.75 4.32 3.44 2gqiA10 LYS 18 HB2 -0.04 0.08 -0.51 -0.04 1.87 1.36 2gqiA10 LYS 18 HB3 -0.07 -0.10 -0.62 -0.04 1.79 0.95 2gqiA10 LYS 18 HG2 -0.09 -0.08 -0.11 -0.04 1.46 1.15 2gqiA10 LYS 18 HG3 -0.09 0.03 -0.52 -0.04 1.46 0.84 2gqiA10 LYS 18 HD2 -0.02 -0.03 -0.04 -0.04 1.69 1.56 2gqiA10 LYS 18 HD3 -0.03 -0.06 -0.08 -0.04 1.68 1.46 2gqiA10 LYS 18 HE2 -0.04 -0.04 -0.29 -0.04 2.99 2.59 2gqiA10 LYS 18 HE3 -0.02 0.13 -0.17 -0.04 2.99 2.88 2gqiA10 VAL 19 H -0.03 -0.02 0.05 -0.55 8.24 7.69 2gqiA10 VAL 19 HA -0.06 0.21 0.61 -0.75 4.13 4.13 2gqiA10 VAL 19 HB -0.01 -0.14 0.04 -0.04 2.12 1.97 2gqiA10 VAL 19 HG13 -0.01 0.06 -0.11 -0.04 0.97 0.86 2gqiA10 VAL 19 HG23 0.06 -0.01 0.01 -0.04 0.95 0.97 2gqiA10 PRO 20 HA -0.03 0.02 0.41 -0.51 4.44 4.34 2gqiA10 PRO 20 HB2 -0.02 0.03 -0.02 -0.04 2.28 2.22 2gqiA10 PRO 20 HB3 -0.03 0.03 0.08 -0.04 2.02 2.06 2gqiA10 PRO 20 HG2 -0.02 0.02 0.11 -0.04 2.03 2.10 2gqiA10 PRO 20 HG3 -0.02 0.04 0.08 -0.04 2.03 2.08 2gqiA10 PRO 20 HD2 -0.02 0.05 0.21 -0.04 3.68 3.88 2gqiA10 PRO 20 HD3 -0.05 0.24 0.22 -0.04 3.65 4.02 2gqiA10 ASP 21 H -0.02 0.12 0.18 -0.55 8.40 8.14 2gqiA10 ASP 21 HA -0.01 0.01 0.36 -0.75 4.63 4.23 2gqiA10 ASP 21 HB2 -0.01 0.14 0.31 -0.04 2.71 3.11 2gqiA10 ASP 21 HB3 -0.01 -0.03 0.14 -0.04 2.70 2.76 2gqiA10 THR 22 H -0.01 0.25 0.08 -0.55 8.28 8.05 2gqiA10 THR 22 HA -0.01 0.10 0.53 -0.75 4.39 4.26 2gqiA10 THR 22 HB -0.04 -0.22 0.13 -0.04 4.32 4.15 2gqiA10 THR 22 HG23 -0.03 0.07 -0.25 -0.04 1.22 0.97 2gqiA10 ASP 23 H -0.01 0.13 0.16 -0.55 8.40 8.13 2gqiA10 ASP 23 HA 0.01 0.17 0.56 -0.75 4.63 4.61 2gqiA10 ASP 23 HB2 0.05 -0.05 0.13 -0.04 2.71 2.80 2gqiA10 ASP 23 HB3 0.01 -0.01 0.02 -0.04 2.70 2.68 2gqiA10 GLU 24 H -0.04 -0.05 -0.17 -0.55 8.60 7.80 2gqiA10 GLU 24 HA -0.03 -0.19 0.45 -0.75 4.29 3.77 2gqiA10 GLU 24 HB2 0.00 0.08 0.06 -0.04 2.09 2.19 2gqiA10 GLU 24 HB3 0.10 0.05 0.10 -0.04 1.99 2.19 2gqiA10 GLU 24 HG2 0.06 0.04 0.08 -0.04 2.34 2.48 2gqiA10 GLU 24 HG3 -0.03 0.04 0.14 -0.04 2.34 2.44 2gqiA10 ILE 25 H 0.09 0.11 0.19 -0.55 8.25 8.10 2gqiA10 ILE 25 HA 0.03 0.25 0.94 -0.75 4.18 4.65 2gqiA10 ILE 25 HB 0.10 0.01 -0.04 -0.04 1.89 1.93 2gqiA10 ILE 25 HG12 -0.01 -0.11 -0.17 -0.04 1.49 1.16 2gqiA10 ILE 25 HG13 0.25 -0.03 -0.23 -0.04 1.21 1.17 2gqiA10 ILE 25 HG23 -0.03 0.00 -0.19 -0.04 0.93 0.67 2gqiA10 ILE 25 HD13 0.10 -0.00 -0.26 -0.04 0.88 0.68 2gqiA10 SER 26 H 0.05 0.20 0.16 -0.55 8.46 8.32 2gqiA10 SER 26 HA -0.15 0.12 0.85 -0.75 4.49 4.56 2gqiA10 SER 26 HB2 -0.12 0.16 0.16 -0.04 3.95 4.10 2gqiA10 SER 26 HB3 -0.10 -0.08 0.12 -0.04 3.93 3.83 2gqiA10 PHE 27 H -0.59 0.28 0.29 -0.55 8.34 7.77 2gqiA10 PHE 27 HA 0.11 0.17 0.85 -0.75 4.62 5.00 2gqiA10 PHE 27 HB2 0.33 0.03 0.08 -0.04 3.15 3.55 2gqiA10 PHE 27 HB3 0.38 0.00 -0.10 -0.04 3.06 3.31 2gqiA10 PHE 27 HD2 0.19 0.04 -0.31 -0.04 7.28 7.16 2gqiA10 PHE 27 HE2 0.11 0.13 -0.08 -0.04 7.38 7.49 2gqiA10 PHE 27 HZ -0.21 -0.04 -0.06 -0.04 7.32 6.96 2gqiA10 LEU 28 H 0.26 0.15 0.18 -0.55 8.37 8.42 2gqiA10 LEU 28 HA 0.09 0.14 0.97 -0.75 4.35 4.79 2gqiA10 LEU 28 HB2 0.07 -0.00 0.02 -0.04 1.64 1.68 2gqiA10 LEU 28 HB3 0.05 0.06 0.06 -0.04 1.64 1.77 2gqiA10 LEU 28 HG 0.05 -0.08 -0.36 -0.04 1.64 1.20 2gqiA10 LEU 28 HD13 0.02 0.01 -0.04 -0.04 0.93 0.88 2gqiA10 LEU 28 HD23 0.00 0.03 -0.00 -0.04 0.89 0.88 2gqiA10 LYS 29 H 0.09 0.11 0.05 -0.55 8.42 8.11 2gqiA10 LYS 29 HA 0.13 0.16 0.13 -0.75 4.32 3.98 2gqiA10 LYS 29 HB2 0.07 -0.01 0.03 -0.04 1.87 1.91 2gqiA10 LYS 29 HB3 0.05 -0.05 0.11 -0.04 1.79 1.86 2gqiA10 LYS 29 HG2 0.04 -0.02 -0.33 -0.04 1.46 1.11 2gqiA10 LYS 29 HG3 0.05 0.17 -0.12 -0.04 1.46 1.51 2gqiA10 LYS 29 HD2 0.03 0.00 0.04 -0.04 1.69 1.72 2gqiA10 LYS 29 HD3 0.02 -0.06 -0.02 -0.04 1.68 1.59 2gqiA10 LYS 29 HE2 0.02 0.14 0.05 -0.04 2.99 3.16 2gqiA10 LYS 29 HE3 0.02 -0.04 0.02 -0.04 2.99 2.94 2gqiA10 GLY 30 H 0.08 0.74 0.28 -0.55 8.43 8.98 2gqiA10 GLY 30 HA2 0.00 -0.01 0.32 -0.51 4.01 3.81 2gqiA10 GLY 30 HA3 0.00 0.16 0.77 -0.51 4.01 4.44 2gqiA10 ASP 31 H 0.04 0.66 -0.06 -0.55 8.40 8.49 2gqiA10 ASP 31 HA -0.18 -0.01 0.53 -0.75 4.63 4.22 2gqiA10 ASP 31 HB2 0.13 0.10 0.26 -0.04 2.71 3.17 2gqiA10 ASP 31 HB3 -0.31 -0.03 0.11 -0.04 2.70 2.43 2gqiA10 MET 32 H -0.33 0.09 0.31 -0.55 8.47 7.99 2gqiA10 MET 32 HA -0.34 0.18 0.73 -0.75 4.52 4.34 2gqiA10 MET 32 HB2 -0.19 -0.05 0.18 -0.04 2.15 2.04 2gqiA10 MET 32 HB3 -0.15 0.04 0.17 -0.04 2.03 2.04 2gqiA10 MET 32 HG2 -0.07 0.02 0.00 -0.04 2.63 2.53 2gqiA10 MET 32 HG3 -0.11 0.06 0.01 -0.04 2.56 2.48 2gqiA10 MET 32 HE3 -0.03 -0.00 -0.02 -0.04 2.10 2.00 2gqiA10 PHE 33 H -0.07 0.40 0.34 -0.55 8.34 8.46 2gqiA10 PHE 33 HA -0.05 0.14 0.44 -0.75 4.62 4.40 2gqiA10 PHE 33 HB2 -0.11 -0.02 -0.13 -0.04 3.15 2.85 2gqiA10 PHE 33 HB3 -0.10 -0.15 -0.10 -0.04 3.06 2.67 2gqiA10 PHE 33 HD2 -0.13 -0.02 -0.24 -0.04 7.28 6.84 2gqiA10 PHE 33 HE2 -0.20 -0.08 -0.11 -0.04 7.38 6.95 2gqiA10 PHE 33 HZ -0.52 -0.07 -0.09 -0.04 7.32 6.60 2gqiA10 ILE 34 H 0.12 -0.04 0.00 -0.55 8.25 7.78 2gqiA10 ILE 34 HA -0.05 0.19 0.89 -0.75 4.18 4.45 2gqiA10 ILE 34 HB -0.01 -0.01 0.16 -0.04 1.89 1.99 2gqiA10 ILE 34 HG12 -0.02 0.04 -0.09 -0.04 1.49 1.38 2gqiA10 ILE 34 HG13 0.01 -0.12 -0.55 -0.04 1.21 0.51 2gqiA10 ILE 34 HG23 -0.26 0.04 -0.15 -0.04 0.93 0.52 2gqiA10 ILE 34 HD13 0.05 0.02 -0.06 -0.04 0.88 0.85 2gqiA10 VAL 35 H -0.06 0.42 0.12 -0.55 8.24 8.17 2gqiA10 VAL 35 HA -0.01 -0.06 0.28 -0.75 4.13 3.59 2gqiA10 VAL 35 HB -0.03 -0.00 0.24 -0.04 2.12 2.28 2gqiA10 VAL 35 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.75 2gqiA10 VAL 35 HG23 -0.02 -0.07 -0.06 -0.04 0.95 0.76 2gqiA10 HIS 36 H 0.19 0.50 0.37 -0.55 8.41 8.92 2gqiA10 HIS 36 HA 0.09 0.16 0.96 -0.75 4.63 5.09 2gqiA10 HIS 36 HB2 0.35 0.10 0.22 -0.04 3.26 3.89 2gqiA10 HIS 36 HB3 0.14 -0.07 0.03 -0.04 3.20 3.26 2gqiA10 HIS 36 HD2 0.08 -0.04 -0.00 -0.04 6.97 6.96 2gqiA10 HIS 36 HE1 0.10 -0.05 -0.01 -0.04 7.75 7.74 2gqiA10 ASN 37 H 0.34 0.29 0.35 -0.55 8.53 8.96 2gqiA10 ASN 37 HA 0.10 0.24 0.98 -0.75 4.76 5.32 2gqiA10 ASN 37 HB2 0.09 0.04 0.07 -0.04 2.88 3.05 2gqiA10 ASN 37 HB3 0.23 -0.18 0.10 -0.04 2.79 2.89 2gqiA10 ASN 37 HD21 0.09 -0.08 -0.38 -0.04 7.03 6.62 2gqiA10 ASN 37 HD22 0.02 0.06 -0.07 -0.04 7.74 7.71 2gqiA10 GLU 38 H 0.07 0.23 0.14 -0.55 8.60 8.49 2gqiA10 GLU 38 HA 0.08 0.13 0.99 -0.75 4.29 4.74 2gqiA10 GLU 38 HB2 0.04 0.00 0.19 -0.04 2.09 2.29 2gqiA10 GLU 38 HB3 0.04 0.03 0.04 -0.04 1.99 2.07 2gqiA10 GLU 38 HG2 0.04 0.01 -0.06 -0.04 2.34 2.29 2gqiA10 GLU 38 HG3 0.04 0.02 -0.15 -0.04 2.34 2.21 2gqiA10 LEU 39 H 0.12 0.31 0.32 -0.55 8.37 8.58 2gqiA10 LEU 39 HA 0.08 0.16 0.93 -0.75 4.35 4.76 2gqiA10 LEU 39 HB2 0.23 0.19 -0.04 -0.04 1.64 1.97 2gqiA10 LEU 39 HB3 0.13 -0.05 0.10 -0.04 1.64 1.78 2gqiA10 LEU 39 HG 0.11 0.01 -0.30 -0.04 1.64 1.41 2gqiA10 LEU 39 HD13 0.24 0.01 -0.26 -0.04 0.93 0.88 2gqiA10 LEU 39 HD23 0.12 0.01 -0.08 -0.04 0.89 0.89 2gqiA10 GLU 40 H 0.10 0.10 0.13 -0.55 8.60 8.39 2gqiA10 GLU 40 HA 0.07 0.15 0.75 -0.75 4.29 4.50 2gqiA10 GLU 40 HB2 0.07 0.04 0.11 -0.04 2.09 2.26 2gqiA10 GLU 40 HB3 0.06 -0.08 0.16 -0.04 1.99 2.09 2gqiA10 GLU 40 HG2 0.04 0.03 -0.09 -0.04 2.34 2.28 2gqiA10 GLU 40 HG3 0.04 0.05 0.02 -0.04 2.34 2.41 2gqiA10 ASP 41 H 0.06 0.14 0.15 -0.55 8.40 8.21 2gqiA10 ASP 41 HA 0.07 0.03 0.32 -0.75 4.63 4.30 2gqiA10 ASP 41 HB2 0.38 0.24 -0.05 -0.04 2.71 3.24 2gqiA10 ASP 41 HB3 0.28 0.02 0.17 -0.04 2.70 3.13 2gqiA10 GLY 42 H -0.03 0.01 -0.20 -0.55 8.43 7.67 2gqiA10 GLY 42 HA2 -0.20 -0.02 0.32 -0.51 4.01 3.59 2gqiA10 GLY 42 HA3 -0.41 0.02 0.40 -0.51 4.01 3.52 2gqiA10 TRP 43 H 0.04 0.24 -0.11 -0.55 7.97 7.59 2gqiA10 TRP 43 HA -0.03 0.30 0.60 -0.75 4.62 4.73 2gqiA10 TRP 43 HB2 0.03 0.10 -0.21 -0.04 3.23 3.11 2gqiA10 TRP 43 HB3 0.04 -0.11 -0.09 -0.04 3.23 3.03 2gqiA10 TRP 43 HD1 0.02 -0.01 -0.25 -0.04 7.22 6.93 2gqiA10 TRP 43 HE1 0.01 -0.08 0.03 -0.04 10.20 10.12 2gqiA10 TRP 43 HE3 -0.03 -0.10 -0.32 -0.04 7.59 7.10 2gqiA10 TRP 43 HZ2 0.02 -0.02 -0.01 -0.04 7.44 7.40 2gqiA10 TRP 43 HZ3 -0.00 0.08 -0.35 -0.04 7.13 6.82 2gqiA10 TRP 43 HH2 0.05 -0.02 -0.04 -0.04 7.19 7.15 2gqiA10 MET 44 H 0.23 0.35 0.24 -0.55 8.47 8.74 2gqiA10 MET 44 HA 0.19 0.09 0.86 -0.75 4.52 4.91 2gqiA10 MET 44 HB2 0.02 -0.07 -0.01 -0.04 2.15 2.05 2gqiA10 MET 44 HB3 0.08 0.19 0.15 -0.04 2.03 2.40 2gqiA10 MET 44 HG2 0.05 0.23 -0.36 -0.04 2.63 2.51 2gqiA10 MET 44 HG3 -0.01 -0.09 -0.32 -0.04 2.56 2.09 2gqiA10 MET 44 HE3 -0.08 -0.02 -0.16 -0.04 2.10 1.79 2gqiA10 TRP 45 H 0.34 0.26 0.20 -0.55 7.97 8.23 2gqiA10 TRP 45 HA 0.08 0.25 0.67 -0.75 4.62 4.86 2gqiA10 TRP 45 HB2 0.06 0.01 0.15 -0.04 3.23 3.40 2gqiA10 TRP 45 HB3 0.09 -0.18 0.33 -0.04 3.23 3.43 2gqiA10 TRP 45 HD1 0.10 -0.04 -0.14 -0.04 7.22 7.10 2gqiA10 TRP 45 HE1 -0.00 0.02 -0.05 -0.04 10.20 10.13 2gqiA10 TRP 45 HE3 0.01 -0.04 -0.10 -0.04 7.59 7.42 2gqiA10 TRP 45 HZ2 0.01 0.03 -0.07 -0.04 7.44 7.36 2gqiA10 TRP 45 HZ3 -0.02 -0.02 -0.10 -0.04 7.13 6.94 2gqiA10 TRP 45 HH2 -0.00 0.02 -0.08 -0.04 7.19 7.09 2gqiA10 VAL 46 H -0.20 0.37 0.45 -0.55 8.24 8.31 2gqiA10 VAL 46 HA 0.13 0.32 0.81 -0.75 4.13 4.63 2gqiA10 VAL 46 HB 0.04 -0.22 -0.16 -0.04 2.12 1.73 2gqiA10 VAL 46 HG13 -0.08 0.00 -0.28 -0.04 0.97 0.57 2gqiA10 VAL 46 HG23 -0.23 -0.00 -0.17 -0.04 0.95 0.50 2gqiA10 THR 47 H 0.14 -0.00 0.08 -0.55 8.28 7.95 2gqiA10 THR 47 HA 0.07 0.39 1.06 -0.75 4.39 5.15 2gqiA10 THR 47 HB 0.30 -0.04 0.14 -0.04 4.32 4.69 2gqiA10 THR 47 HG23 0.11 0.05 -0.20 -0.04 1.22 1.14 2gqiA10 ASN 48 H 0.14 0.33 0.10 -0.55 8.53 8.56 2gqiA10 ASN 48 HA 0.10 0.20 0.47 -0.75 4.76 4.77 2gqiA10 ASN 48 HB2 0.24 0.13 0.09 -0.04 2.88 3.30 2gqiA10 ASN 48 HB3 0.09 -0.23 0.08 -0.04 2.79 2.68 2gqiA10 ASN 48 HD21 0.38 0.10 -0.05 -0.04 7.03 7.41 2gqiA10 ASN 48 HD22 0.23 -0.03 0.08 -0.04 7.74 7.97 2gqiA10 LEU 49 H -0.20 0.31 0.22 -0.55 8.37 8.16 2gqiA10 LEU 49 HA -0.01 0.26 0.76 -0.75 4.35 4.60 2gqiA10 LEU 49 HB2 -0.13 -0.07 0.06 -0.04 1.64 1.46 2gqiA10 LEU 49 HB3 -0.05 0.05 0.08 -0.04 1.64 1.68 2gqiA10 LEU 49 HG -0.10 -0.04 -0.26 -0.04 1.64 1.21 2gqiA10 LEU 49 HD13 -0.08 0.00 -0.05 -0.04 0.93 0.77 2gqiA10 LEU 49 HD23 0.00 0.06 -0.09 -0.04 0.89 0.82 2gqiA10 ARG 50 H -0.08 -0.04 0.09 -0.55 8.46 7.88 2gqiA10 ARG 50 HA -0.02 0.24 0.68 -0.75 4.34 4.48 2gqiA10 ARG 50 HB2 -0.06 -0.02 0.11 -0.04 1.90 1.90 2gqiA10 ARG 50 HB3 -0.01 -0.06 0.12 -0.04 1.80 1.81 2gqiA10 ARG 50 HG2 -0.01 0.06 0.07 -0.04 1.67 1.75 2gqiA10 ARG 50 HG3 -0.01 0.00 0.01 -0.04 1.67 1.63 2gqiA10 ARG 50 HD2 0.02 0.05 -0.58 -0.04 3.22 2.67 2gqiA10 ARG 50 HD3 0.01 0.03 -0.08 -0.04 3.22 3.14 2gqiA10 THR 51 H 0.02 -0.10 -0.04 -0.55 8.28 7.61 2gqiA10 THR 51 HA 0.02 0.25 0.71 -0.75 4.39 4.63 2gqiA10 THR 51 HB 0.04 0.07 0.06 -0.04 4.32 4.45 2gqiA10 THR 51 HG23 0.07 0.01 -0.00 -0.04 1.22 1.26 2gqiA10 ASP 52 H 0.03 -0.13 -0.49 -0.55 8.40 7.26 2gqiA10 ASP 52 HA 0.04 0.32 0.24 -0.75 4.63 4.48 2gqiA10 ASP 52 HB2 0.03 0.14 0.04 -0.04 2.71 2.87 2gqiA10 ASP 52 HB3 0.03 -0.03 0.10 -0.04 2.70 2.75 2gqiA10 GLU 53 H 0.05 -0.08 -0.20 -0.55 8.60 7.83 2gqiA10 GLU 53 HA 0.04 0.24 0.89 -0.75 4.29 4.72 2gqiA10 GLU 53 HB2 0.04 -0.13 -0.08 -0.04 2.09 1.88 2gqiA10 GLU 53 HB3 0.02 0.07 0.09 -0.04 1.99 2.12 2gqiA10 GLU 53 HG2 0.03 0.11 -0.11 -0.04 2.34 2.33 2gqiA10 GLU 53 HG3 0.03 0.10 -0.24 -0.04 2.34 2.19 2gqiA10 GLN 54 H 0.01 0.18 0.18 -0.55 8.47 8.30 2gqiA10 GLN 54 HA -0.19 0.31 1.07 -0.75 4.36 4.79 2gqiA10 GLN 54 HB2 0.16 -0.01 0.05 -0.04 2.15 2.32 2gqiA10 GLN 54 HB3 -0.10 -0.00 0.07 -0.04 2.02 1.94 2gqiA10 GLN 54 HG2 0.23 0.04 -0.11 -0.04 2.40 2.52 2gqiA10 GLN 54 HG3 0.11 -0.08 -0.19 -0.04 2.39 2.19 2gqiA10 GLN 54 HE21 0.11 0.04 -0.04 -0.04 6.97 7.04 2gqiA10 GLN 54 HE22 0.12 -0.00 -0.02 -0.04 7.69 7.74 2gqiA10 GLY 55 H -0.95 0.41 0.30 -0.55 8.43 7.64 2gqiA10 GLY 55 HA2 -0.67 0.10 0.26 -0.51 4.01 3.19 2gqiA10 GLY 55 HA3 -0.29 0.06 0.32 -0.51 4.01 3.59 2gqiA10 LEU 56 H -0.18 0.13 0.07 -0.55 8.37 7.85 2gqiA10 LEU 56 HA -0.01 0.17 0.89 -0.75 4.35 4.64 2gqiA10 LEU 56 HB2 -0.21 -0.03 0.11 -0.04 1.64 1.47 2gqiA10 LEU 56 HB3 -0.05 0.06 -0.04 -0.04 1.64 1.58 2gqiA10 LEU 56 HG -0.07 -0.07 -0.21 -0.04 1.64 1.26 2gqiA10 LEU 56 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.68 2gqiA10 LEU 56 HD23 0.28 0.02 -0.15 -0.04 0.89 1.00 2gqiA10 ILE 57 H 0.18 0.27 0.23 -0.55 8.25 8.38 2gqiA10 ILE 57 HA 0.24 0.20 0.91 -0.75 4.18 4.78 2gqiA10 ILE 57 HB -0.38 0.03 -0.05 -0.04 1.89 1.46 2gqiA10 ILE 57 HG12 -0.26 0.06 0.01 -0.04 1.49 1.26 2gqiA10 ILE 57 HG13 -0.16 -0.09 -0.10 -0.04 1.21 0.83 2gqiA10 ILE 57 HG23 -0.32 0.03 -0.28 -0.04 0.93 0.33 2gqiA10 ILE 57 HD13 -0.57 -0.01 -0.23 -0.04 0.88 0.03 2gqiA10 VAL 58 H -0.33 0.18 0.12 -0.55 8.24 7.65 2gqiA10 VAL 58 HA -0.82 0.33 0.69 -0.75 4.13 3.57 2gqiA10 VAL 58 HB -1.15 0.10 0.10 -0.04 2.12 1.13 2gqiA10 VAL 58 HG13 -0.39 -0.03 0.03 -0.04 0.97 0.54 2gqiA10 VAL 58 HG23 -0.66 0.01 0.09 -0.04 0.95 0.34 2gqiA10 GLU 59 H -0.35 0.21 0.01 -0.55 8.60 7.93 2gqiA10 GLU 59 HA -0.18 0.05 0.25 -0.75 4.29 3.66 2gqiA10 GLU 59 HB2 -0.11 0.07 -0.00 -0.04 2.09 2.00 2gqiA10 GLU 59 HB3 -0.14 0.01 0.03 -0.04 1.99 1.85 2gqiA10 GLU 59 HG2 -0.22 -0.09 0.07 -0.04 2.34 2.06 2gqiA10 GLU 59 HG3 -0.16 0.09 -0.15 -0.04 2.34 2.07 2gqiA10 ASP 60 H -0.27 0.00 -0.44 -0.55 8.40 7.15 2gqiA10 ASP 60 HA -0.12 0.12 0.37 -0.75 4.63 4.25 2gqiA10 ASP 60 HB2 -0.20 -0.01 -0.04 -0.04 2.71 2.41 2gqiA10 ASP 60 HB3 -0.11 0.05 0.05 -0.04 2.70 2.65 2gqiA10 LEU 61 H -0.22 0.39 -0.45 -0.55 8.37 7.54 2gqiA10 LEU 61 HA -0.06 0.13 0.64 -0.75 4.35 4.30 2gqiA10 LEU 61 HB2 -0.21 0.12 0.14 -0.04 1.64 1.64 2gqiA10 LEU 61 HB3 0.04 -0.02 -0.06 -0.04 1.64 1.57 2gqiA10 LEU 61 HG -0.27 -0.06 -0.07 -0.04 1.64 1.21 2gqiA10 LEU 61 HD13 -0.76 -0.04 0.01 -0.04 0.93 0.10 2gqiA10 LEU 61 HD23 -0.00 0.03 -0.05 -0.04 0.89 0.82 2gqiA10 VAL 62 H -0.16 0.12 -0.11 -0.55 8.24 7.54 2gqiA10 VAL 62 HA -0.04 0.14 0.86 -0.75 4.13 4.34 2gqiA10 VAL 62 HB -0.05 -0.08 -0.14 -0.04 2.12 1.81 2gqiA10 VAL 62 HG13 -0.39 -0.01 -0.29 -0.04 0.97 0.23 2gqiA10 VAL 62 HG23 -0.14 0.01 -0.22 -0.04 0.95 0.56 2gqiA10 GLU 63 H -0.01 0.29 0.24 -0.55 8.60 8.57 2gqiA10 GLU 63 HA -0.04 0.13 0.74 -0.75 4.29 4.37 2gqiA10 GLU 63 HB2 -0.02 0.00 0.08 -0.04 2.09 2.11 2gqiA10 GLU 63 HB3 -0.02 0.06 -0.22 -0.04 1.99 1.77 2gqiA10 GLU 63 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 2gqiA10 GLU 63 HG3 -0.01 0.09 -0.28 -0.04 2.34 2.11 2gqiA10 GLU 64 H -0.03 0.14 0.12 -0.55 8.60 8.28 2gqiA10 GLU 64 HA -0.01 0.06 0.42 -0.75 4.29 4.00 2gqiA10 GLU 64 HB2 -0.01 0.06 0.02 -0.04 2.09 2.12 2gqiA10 GLU 64 HB3 -0.02 -0.01 0.11 -0.04 1.99 2.03 2gqiA10 GLU 64 HG2 -0.01 -0.01 -0.28 -0.04 2.34 2.00 2gqiA10 GLU 64 HG3 -0.01 0.03 -0.03 -0.04 2.34 2.29 2gqiA10 VAL 65 H -0.01 0.30 0.25 -0.55 8.24 8.24 2gqiA10 VAL 65 HA -0.01 0.10 0.83 -0.75 4.13 4.29 2gqiA10 VAL 65 HB -0.01 0.05 0.16 -0.04 2.12 2.28 2gqiA10 VAL 65 HG13 -0.01 -0.02 -0.12 -0.04 0.97 0.78 2gqiA10 VAL 65 HG23 -0.00 0.01 -0.07 -0.04 0.95 0.85 2gqiA10 SER 66 H -0.01 0.19 0.12 -0.55 8.46 8.21 2gqiA10 SER 66 HA -0.01 0.09 0.52 -0.75 4.49 4.34 2gqiA10 SER 66 HB2 -0.01 0.02 0.12 -0.04 3.95 4.04 2gqiA10 SER 66 HB3 -0.01 -0.09 0.21 -0.04 3.93 4.01 2gqiA10 GLY 67 H -0.01 0.04 0.10 -0.55 8.43 8.02 2gqiA10 GLY 67 HA2 -0.01 0.05 0.32 -0.51 4.01 3.87 2gqiA10 GLY 67 HA3 -0.01 0.11 0.37 -0.51 4.01 3.98 2gqiA10 PRO 68 HA -0.00 0.12 0.31 -0.51 4.44 4.35 2gqiA10 PRO 68 HB2 -0.00 0.05 0.03 -0.04 2.28 2.31 2gqiA10 PRO 68 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2gqiA10 PRO 68 HG2 -0.00 0.06 -0.01 -0.04 2.03 2.04 2gqiA10 PRO 68 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2gqiA10 PRO 68 HD2 -0.01 0.12 0.20 -0.04 3.68 3.96 2gqiA10 PRO 68 HD3 -0.00 0.11 0.16 -0.04 3.65 3.87 2gqiA10 SER 69 H -0.00 0.13 -0.65 -0.55 8.46 7.39 2gqiA10 SER 69 HA -0.00 0.05 0.43 -0.75 4.49 4.22 2gqiA10 SER 69 HB2 -0.00 0.29 0.14 -0.04 3.95 4.34 2gqiA10 SER 69 HB3 -0.00 -0.04 0.03 -0.04 3.93 3.87 2gqiA10 SER 70 H -0.00 0.33 -0.25 -0.55 8.46 7.99 2gqiA10 SER 70 HA -0.00 0.06 0.56 -0.75 4.49 4.35 2gqiA10 SER 70 HB2 -0.00 -0.01 0.07 -0.04 3.95 3.96 2gqiA10 SER 70 HB3 -0.00 0.03 0.14 -0.04 3.93 4.05 2gqiA10 GLY 71 H -0.00 0.32 0.06 -0.55 8.43 8.26 2gqiA10 GLY 71 HA2 -0.00 0.01 0.13 -0.51 4.01 3.64 2gqiA10 GLY 71 HA3 -0.00 0.14 0.27 -0.51 4.01 3.90