============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 9 1.000 2.791 -5.680 -1.304 -99.200 -91.000 PHE 18 1.000 -2.596 -2.658 2.893 -99.200 -91.000 HIS 29 0.900 2.453 -1.552 -5.352 -99.200 -91.000 TRP 41 1.040 10.033 -1.149 -0.684 -99.200 -91.000 TRP6 41 1.020 12.167 -0.818 0.244 -99.200 -91.000 TYR 55 0.840 -1.965 5.200 -2.370 -99.200 -91.000 TYR 58 0.840 -10.523 10.027 2.900 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqcA14 MET 1 HA 0.03 -0.07 0.17 -0.75 4.52 3.89 2gqcA14 MET 1 HB2 0.02 -0.03 -0.01 -0.04 2.15 2.09 2gqcA14 MET 1 HB3 0.02 -0.02 0.04 -0.04 2.03 2.03 2gqcA14 MET 1 HG2 0.03 -0.00 0.03 -0.04 2.63 2.64 2gqcA14 MET 1 HG3 0.03 0.05 -0.17 -0.04 2.56 2.42 2gqcA14 MET 1 HE3 0.01 -0.00 -0.00 -0.04 2.10 2.07 2gqcA14 SER 2 H 0.06 0.34 0.08 -0.55 8.46 8.39 2gqcA14 SER 2 HA 0.06 0.18 0.80 -0.75 4.49 4.77 2gqcA14 SER 2 HB2 0.03 -0.01 -0.02 -0.04 3.95 3.92 2gqcA14 SER 2 HB3 0.05 -0.02 0.02 -0.04 3.93 3.94 2gqcA14 ALA 3 H 0.10 0.18 0.03 -0.55 8.40 8.15 2gqcA14 ALA 3 HA 0.20 -0.01 0.00 -0.75 4.34 3.78 2gqcA14 ALA 3 HB3 0.08 0.04 0.08 -0.04 1.41 1.56 2gqcA14 VAL 4 H 0.18 0.04 -0.12 -0.55 8.24 7.78 2gqcA14 VAL 4 HA 0.27 0.23 0.62 -0.75 4.13 4.50 2gqcA14 VAL 4 HB -0.01 -0.16 -0.15 -0.04 2.12 1.76 2gqcA14 VAL 4 HG13 -0.03 0.05 -0.09 -0.04 0.97 0.86 2gqcA14 VAL 4 HG23 0.06 0.13 -0.35 -0.04 0.95 0.75 2gqcA14 GLN 5 H -0.39 0.20 0.09 -0.55 8.47 7.83 2gqcA14 GLN 5 HA -1.58 0.04 0.42 -0.75 4.36 2.49 2gqcA14 GLN 5 HB2 -2.40 0.03 0.09 -0.04 2.15 -0.17 2gqcA14 GLN 5 HB3 -0.72 0.01 0.13 -0.04 2.02 1.40 2gqcA14 GLN 5 HG2 -1.46 -0.01 -0.08 -0.04 2.40 0.81 2gqcA14 GLN 5 HG3 -0.75 -0.02 -0.05 -0.04 2.39 1.53 2gqcA14 GLN 5 HE21 -0.23 0.01 -0.17 -0.04 6.97 6.55 2gqcA14 GLN 5 HE22 -0.28 -0.01 -0.09 -0.04 7.69 7.27 2gqcA14 VAL 6 H -0.49 0.16 0.45 -0.55 8.24 7.81 2gqcA14 VAL 6 HA -0.22 0.15 0.79 -0.75 4.13 4.09 2gqcA14 VAL 6 HB -0.15 0.01 -0.23 -0.04 2.12 1.71 2gqcA14 VAL 6 HG13 -0.14 0.03 0.12 -0.04 0.97 0.94 2gqcA14 VAL 6 HG23 -0.12 -0.09 -0.06 -0.04 0.95 0.64 2gqcA14 LEU 7 H -0.33 0.25 0.46 -0.55 8.37 8.20 2gqcA14 LEU 7 HA -0.20 0.20 0.85 -0.75 4.35 4.44 2gqcA14 LEU 7 HB2 -0.20 -0.07 0.01 -0.04 1.64 1.34 2gqcA14 LEU 7 HB3 -0.35 -0.01 0.06 -0.04 1.64 1.29 2gqcA14 LEU 7 HG -0.14 0.00 0.04 -0.04 1.64 1.51 2gqcA14 LEU 7 HD13 -0.17 -0.00 -0.13 -0.04 0.93 0.59 2gqcA14 LEU 7 HD23 -0.75 -0.10 0.02 -0.04 0.89 0.02 2gqcA14 LYS 8 H -0.34 0.33 0.27 -0.55 8.42 8.13 2gqcA14 LYS 8 HA -0.72 -0.08 0.56 -0.75 4.32 3.33 2gqcA14 LYS 8 HB2 -0.12 0.13 0.02 -0.04 1.87 1.86 2gqcA14 LYS 8 HB3 -0.21 0.05 0.02 -0.04 1.79 1.61 2gqcA14 LYS 8 HG2 -0.09 -0.02 0.00 -0.04 1.46 1.31 2gqcA14 LYS 8 HG3 -0.05 -0.03 -0.10 -0.04 1.46 1.24 2gqcA14 LYS 8 HD2 -0.09 0.01 -0.13 -0.04 1.69 1.45 2gqcA14 LYS 8 HD3 -0.18 0.03 -0.35 -0.04 1.68 1.14 2gqcA14 LYS 8 HE2 -0.12 0.17 -0.14 -0.04 2.99 2.86 2gqcA14 LYS 8 HE3 -0.15 -0.27 -0.05 -0.04 2.99 2.48 2gqcA14 PHE 9 H -0.23 0.73 0.10 -0.55 8.34 8.39 2gqcA14 PHE 9 HA -0.03 0.22 0.99 -0.75 4.62 5.05 2gqcA14 PHE 9 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.16 2gqcA14 PHE 9 HB3 -0.15 -0.02 -0.00 -0.04 3.06 2.85 2gqcA14 PHE 9 HD2 -0.13 0.00 -0.07 -0.04 7.28 7.04 2gqcA14 PHE 9 HE2 -0.14 0.01 -0.27 -0.04 7.38 6.94 2gqcA14 PHE 9 HZ 0.04 0.09 -0.21 -0.04 7.32 7.19 2gqcA14 PRO 10 HA 0.08 0.05 0.43 -0.51 4.44 4.50 2gqcA14 PRO 10 HB2 0.10 -0.06 0.15 -0.04 2.28 2.43 2gqcA14 PRO 10 HB3 0.07 0.08 0.09 -0.04 2.02 2.22 2gqcA14 PRO 10 HG2 0.15 0.03 0.08 -0.04 2.03 2.25 2gqcA14 PRO 10 HG3 0.09 0.11 0.07 -0.04 2.03 2.26 2gqcA14 PRO 10 HD2 0.18 0.18 0.26 -0.04 3.68 4.26 2gqcA14 PRO 10 HD3 0.08 0.16 -0.10 -0.04 3.65 3.75 2gqcA14 LEU 11 H 0.09 0.04 0.37 -0.55 8.37 8.33 2gqcA14 LEU 11 HA 0.06 0.14 0.37 -0.75 4.35 4.17 2gqcA14 LEU 11 HB2 0.05 0.08 0.13 -0.04 1.64 1.85 2gqcA14 LEU 11 HB3 0.08 0.00 0.19 -0.04 1.64 1.87 2gqcA14 LEU 11 HG 0.08 -0.23 0.02 -0.04 1.64 1.47 2gqcA14 LEU 11 HD13 0.04 0.14 -0.24 -0.04 0.93 0.83 2gqcA14 LEU 11 HD23 0.07 0.01 -0.31 -0.04 0.89 0.61 2gqcA14 SER 12 H 0.06 -0.07 -0.52 -0.55 8.46 7.38 2gqcA14 SER 12 HA 0.03 0.19 0.66 -0.75 4.49 4.61 2gqcA14 SER 12 HB2 0.04 -0.06 0.05 -0.04 3.95 3.94 2gqcA14 SER 12 HB3 0.03 0.02 0.11 -0.04 3.93 4.04 2gqcA14 VAL 13 H 0.05 0.45 -0.16 -0.55 8.24 8.04 2gqcA14 VAL 13 HA 0.03 0.26 0.91 -0.75 4.13 4.58 2gqcA14 VAL 13 HB 0.04 -0.02 0.11 -0.04 2.12 2.20 2gqcA14 VAL 13 HG13 0.04 0.01 -0.19 -0.04 0.97 0.79 2gqcA14 VAL 13 HG23 0.07 0.03 -0.20 -0.04 0.95 0.82 2gqcA14 ASP 14 H 0.04 0.20 0.10 -0.55 8.40 8.19 2gqcA14 ASP 14 HA 0.03 0.15 0.61 -0.75 4.63 4.68 2gqcA14 ASP 14 HB2 0.03 0.07 0.16 -0.04 2.71 2.93 2gqcA14 ASP 14 HB3 0.03 0.03 0.22 -0.04 2.70 2.93 2gqcA14 LEU 15 H 0.06 0.84 -0.28 -0.55 8.37 8.45 2gqcA14 LEU 15 HA 0.14 0.03 0.32 -0.75 4.35 4.08 2gqcA14 LEU 15 HB2 0.11 -0.15 -0.04 -0.04 1.64 1.52 2gqcA14 LEU 15 HB3 0.13 0.06 -0.15 -0.04 1.64 1.64 2gqcA14 LEU 15 HG 0.05 0.40 0.15 -0.04 1.64 2.19 2gqcA14 LEU 15 HD13 0.00 -0.04 -0.08 -0.04 0.93 0.78 2gqcA14 LEU 15 HD23 0.05 0.03 -0.20 -0.04 0.89 0.72 2gqcA14 ALA 16 H 0.05 0.14 -0.57 -0.55 8.40 7.48 2gqcA14 ALA 16 HA 0.04 0.02 0.26 -0.75 4.34 3.91 2gqcA14 ALA 16 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 2gqcA14 GLY 17 H 0.08 0.34 -0.51 -0.55 8.43 7.79 2gqcA14 GLY 17 HA2 0.07 0.15 0.56 -0.51 4.01 4.28 2gqcA14 GLY 17 HA3 0.07 0.08 0.29 -0.51 4.01 3.94 2gqcA14 PHE 18 H 0.23 0.28 0.05 -0.55 8.34 8.34 2gqcA14 PHE 18 HA 0.07 0.22 0.77 -0.75 4.62 4.92 2gqcA14 PHE 18 HB2 0.06 0.02 0.10 -0.04 3.15 3.29 2gqcA14 PHE 18 HB3 0.11 -0.04 0.15 -0.04 3.06 3.25 2gqcA14 PHE 18 HD2 0.05 -0.03 0.17 -0.04 7.28 7.43 2gqcA14 PHE 18 HE2 0.02 0.01 0.03 -0.04 7.38 7.39 2gqcA14 PHE 18 HZ -0.01 -0.01 0.02 -0.04 7.32 7.29 2gqcA14 VAL 19 H 0.20 0.61 0.20 -0.55 8.24 8.70 2gqcA14 VAL 19 HA 0.19 0.04 0.41 -0.75 4.13 4.02 2gqcA14 VAL 19 HB -0.03 0.06 -0.18 -0.04 2.12 1.93 2gqcA14 VAL 19 HG13 -0.56 0.01 -0.04 -0.04 0.97 0.33 2gqcA14 VAL 19 HG23 0.05 0.06 -0.12 -0.04 0.95 0.90 2gqcA14 GLY 20 H 0.11 0.17 -0.53 -0.55 8.43 7.64 2gqcA14 GLY 20 HA2 0.06 0.01 0.35 -0.51 4.01 3.92 2gqcA14 GLY 20 HA3 0.07 0.38 0.24 -0.51 4.01 4.20 2gqcA14 LEU 21 H 0.22 0.01 -0.80 -0.55 8.37 7.25 2gqcA14 LEU 21 HA 0.13 0.07 0.32 -0.75 4.35 4.12 2gqcA14 LEU 21 HB2 0.27 0.28 0.34 -0.04 1.64 2.49 2gqcA14 LEU 21 HB3 0.62 0.05 0.23 -0.04 1.64 2.50 2gqcA14 LEU 21 HG 0.13 -0.02 0.05 -0.04 1.64 1.77 2gqcA14 LEU 21 HD13 -0.02 -0.00 0.08 -0.04 0.93 0.94 2gqcA14 LEU 21 HD23 0.34 -0.02 -0.37 -0.04 0.89 0.80 2gqcA14 LEU 22 H 0.18 0.45 -0.07 -0.55 8.37 8.38 2gqcA14 LEU 22 HA 0.10 0.18 0.85 -0.75 4.35 4.73 2gqcA14 LEU 22 HB2 0.19 -0.05 0.02 -0.04 1.64 1.76 2gqcA14 LEU 22 HB3 0.17 0.03 0.02 -0.04 1.64 1.82 2gqcA14 LEU 22 HG -0.15 -0.06 -0.10 -0.04 1.64 1.29 2gqcA14 LEU 22 HD13 -0.29 0.07 -0.03 -0.04 0.93 0.63 2gqcA14 LEU 22 HD23 0.27 0.02 -0.03 -0.04 0.89 1.10 2gqcA14 ARG 23 H 0.13 0.53 -0.15 -0.55 8.46 8.41 2gqcA14 ARG 23 HA 0.07 -0.02 0.49 -0.75 4.34 4.14 2gqcA14 ARG 23 HB2 0.07 0.37 0.39 -0.04 1.90 2.68 2gqcA14 ARG 23 HB3 0.04 0.11 -0.06 -0.04 1.80 1.84 2gqcA14 ARG 23 HG2 0.01 -0.07 -0.12 -0.04 1.67 1.45 2gqcA14 ARG 23 HG3 0.01 0.01 -0.02 -0.04 1.67 1.63 2gqcA14 ARG 23 HD2 0.06 0.03 0.02 -0.04 3.22 3.28 2gqcA14 ARG 23 HD3 -0.04 -0.13 -0.20 -0.04 3.22 2.81 2gqcA14 ARG 24 H 0.07 0.31 -0.61 -0.55 8.46 7.67 2gqcA14 ARG 24 HA 0.02 0.04 0.34 -0.75 4.34 3.99 2gqcA14 ARG 24 HB2 0.06 0.29 0.16 -0.04 1.90 2.37 2gqcA14 ARG 24 HB3 0.03 -0.06 -0.02 -0.04 1.80 1.70 2gqcA14 ARG 24 HG2 0.05 0.20 0.05 -0.04 1.67 1.92 2gqcA14 ARG 24 HG3 0.04 -0.10 -0.03 -0.04 1.67 1.54 2gqcA14 ARG 24 HD2 0.02 -0.02 -0.04 -0.04 3.22 3.14 2gqcA14 ARG 24 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.11 2gqcA14 LEU 25 H 0.03 -0.00 -0.45 -0.55 8.37 7.40 2gqcA14 LEU 25 HA -0.05 0.07 0.27 -0.75 4.35 3.90 2gqcA14 LEU 25 HB2 -0.10 0.01 0.14 -0.04 1.64 1.65 2gqcA14 LEU 25 HB3 -0.06 0.08 0.27 -0.04 1.64 1.90 2gqcA14 LEU 25 HG -0.22 0.05 -0.33 -0.04 1.64 1.11 2gqcA14 LEU 25 HD13 -0.36 0.00 -0.05 -0.04 0.93 0.48 2gqcA14 LEU 25 HD23 -0.79 -0.03 -0.02 -0.04 0.89 0.01 2gqcA14 ASN 26 H -0.01 0.10 -0.21 -0.55 8.53 7.87 2gqcA14 ASN 26 HA -0.03 0.09 0.35 -0.75 4.76 4.42 2gqcA14 ASN 26 HB2 -0.06 0.33 -0.35 -0.04 2.88 2.76 2gqcA14 ASN 26 HB3 -0.05 -0.09 -0.24 -0.04 2.79 2.37 2gqcA14 ASN 26 HD21 -0.02 -0.05 0.03 -0.04 7.03 6.94 2gqcA14 ASN 26 HD22 -0.04 0.04 0.15 -0.04 7.74 7.86 2gqcA14 VAL 27 H 0.01 0.17 0.16 -0.55 8.24 8.04 2gqcA14 VAL 27 HA -0.10 -0.05 0.23 -0.75 4.13 3.46 2gqcA14 VAL 27 HB -0.01 -0.00 0.14 -0.04 2.12 2.21 2gqcA14 VAL 27 HG13 -0.07 0.01 -0.06 -0.04 0.97 0.81 2gqcA14 VAL 27 HG23 -0.23 -0.03 0.02 -0.04 0.95 0.66 2gqcA14 PRO 28 HA -0.07 0.19 0.52 -0.51 4.44 4.57 2gqcA14 PRO 28 HB2 0.03 -0.00 0.16 -0.04 2.28 2.42 2gqcA14 PRO 28 HB3 -0.02 0.09 -0.09 -0.04 2.02 1.97 2gqcA14 PRO 28 HG2 0.13 -0.01 -0.17 -0.04 2.03 1.94 2gqcA14 PRO 28 HG3 0.00 0.04 -0.10 -0.04 2.03 1.94 2gqcA14 PRO 28 HD2 0.30 0.02 -0.08 -0.04 3.68 3.88 2gqcA14 PRO 28 HD3 0.01 0.01 -0.18 -0.04 3.65 3.45 2gqcA14 HIS 29 H -0.46 0.23 -0.40 -0.55 8.41 7.23 2gqcA14 HIS 29 HA 0.09 0.26 0.84 -0.75 4.63 5.06 2gqcA14 HIS 29 HB2 0.15 -0.09 -0.13 -0.04 3.26 3.15 2gqcA14 HIS 29 HB3 0.13 0.02 -0.29 -0.04 3.20 3.02 2gqcA14 HIS 29 HD2 0.10 0.04 -0.17 -0.04 6.97 6.89 2gqcA14 HIS 29 HE1 0.16 0.00 -0.17 -0.04 7.75 7.70 2gqcA14 ARG 30 H 0.28 0.32 0.14 -0.55 8.46 8.65 2gqcA14 ARG 30 HA 0.09 0.20 0.94 -0.75 4.34 4.81 2gqcA14 ARG 30 HB2 -0.02 0.06 0.11 -0.04 1.90 2.01 2gqcA14 ARG 30 HB3 0.08 -0.00 0.24 -0.04 1.80 2.07 2gqcA14 ARG 30 HG2 -0.22 -0.04 -0.43 -0.04 1.67 0.94 2gqcA14 ARG 30 HG3 -0.15 0.04 0.01 -0.04 1.67 1.53 2gqcA14 ARG 30 HD2 -0.37 0.05 -0.01 -0.04 3.22 2.85 2gqcA14 ARG 30 HD3 -1.18 -0.04 -0.09 -0.04 3.22 1.86 2gqcA14 VAL 31 H 0.12 0.25 0.15 -0.55 8.24 8.21 2gqcA14 VAL 31 HA 0.45 0.23 0.88 -0.75 4.13 4.93 2gqcA14 VAL 31 HB 0.11 0.02 0.11 -0.04 2.12 2.31 2gqcA14 VAL 31 HG13 0.14 -0.02 -0.11 -0.04 0.97 0.94 2gqcA14 VAL 31 HG23 0.39 -0.02 -0.23 -0.04 0.95 1.05 2gqcA14 SER 32 H 0.34 0.61 0.30 -0.55 8.46 9.17 2gqcA14 SER 32 HA 0.06 0.23 0.75 -0.75 4.49 4.78 2gqcA14 SER 32 HB2 0.04 -0.07 0.13 -0.04 3.95 4.01 2gqcA14 SER 32 HB3 -0.17 0.08 -0.12 -0.04 3.93 3.67 2gqcA14 GLU 33 H 0.11 0.25 0.07 -0.55 8.60 8.47 2gqcA14 GLU 33 HA 0.15 0.16 0.83 -0.75 4.29 4.67 2gqcA14 GLU 33 HB2 0.07 0.00 -0.08 -0.04 2.09 2.05 2gqcA14 GLU 33 HB3 0.08 0.05 -0.02 -0.04 1.99 2.06 2gqcA14 GLU 33 HG2 0.06 -0.04 -0.10 -0.04 2.34 2.22 2gqcA14 GLU 33 HG3 0.05 0.01 0.13 -0.04 2.34 2.49 2gqcA14 GLU 34 H 0.14 0.56 0.15 -0.55 8.60 8.90 2gqcA14 GLU 34 HA 0.13 0.16 0.77 -0.75 4.29 4.59 2gqcA14 GLU 34 HB2 0.07 0.01 0.15 -0.04 2.09 2.27 2gqcA14 GLU 34 HB3 0.09 0.05 0.02 -0.04 1.99 2.11 2gqcA14 GLU 34 HG2 0.42 -0.09 -0.11 -0.04 2.34 2.51 2gqcA14 GLU 34 HG3 0.29 0.04 -0.06 -0.04 2.34 2.57 2gqcA14 SER 35 H 0.06 0.30 0.12 -0.55 8.46 8.40 2gqcA14 SER 35 HA 0.04 0.06 0.38 -0.75 4.49 4.21 2gqcA14 SER 35 HB2 0.03 -0.02 -0.18 -0.04 3.95 3.73 2gqcA14 SER 35 HB3 0.02 0.14 0.02 -0.04 3.93 4.06 2gqcA14 GLY 36 H 0.04 0.46 -0.27 -0.55 8.43 8.12 2gqcA14 GLY 36 HA2 0.04 0.08 0.37 -0.51 4.01 3.98 2gqcA14 GLY 36 HA3 0.03 0.06 0.23 -0.51 4.01 3.82 2gqcA14 GLN 37 H 0.05 0.27 0.11 -0.55 8.47 8.36 2gqcA14 GLN 37 HA 0.07 -0.05 0.75 -0.75 4.36 4.38 2gqcA14 GLN 37 HB2 0.01 0.05 -0.00 -0.04 2.15 2.17 2gqcA14 GLN 37 HB3 0.04 0.01 -0.03 -0.04 2.02 2.00 2gqcA14 GLN 37 HG2 0.03 0.09 -0.09 -0.04 2.40 2.39 2gqcA14 GLN 37 HG3 0.01 0.03 -0.19 -0.04 2.39 2.20 2gqcA14 GLN 37 HE21 -0.00 0.03 -0.05 -0.04 6.97 6.90 2gqcA14 GLN 37 HE22 -0.02 0.02 -0.07 -0.04 7.69 7.58 2gqcA14 GLN 38 H 0.15 0.04 0.16 -0.55 8.47 8.28 2gqcA14 GLN 38 HA 0.21 0.25 1.05 -0.75 4.36 5.11 2gqcA14 GLN 38 HB2 0.54 0.13 0.22 -0.04 2.15 3.00 2gqcA14 GLN 38 HB3 0.39 0.08 0.12 -0.04 2.02 2.57 2gqcA14 GLN 38 HG2 0.09 0.07 0.07 -0.04 2.40 2.59 2gqcA14 GLN 38 HG3 0.11 -0.16 0.15 -0.04 2.39 2.45 2gqcA14 GLN 38 HE21 -0.06 0.00 0.01 -0.04 6.97 6.89 2gqcA14 GLN 38 HE22 -0.01 0.02 0.01 -0.04 7.69 7.67 2gqcA14 VAL 39 H 0.32 0.58 0.13 -0.55 8.24 8.73 2gqcA14 VAL 39 HA -0.23 0.11 1.19 -0.75 4.13 4.45 2gqcA14 VAL 39 HB 0.37 -0.10 -0.05 -0.04 2.12 2.30 2gqcA14 VAL 39 HG13 -0.39 0.07 -0.12 -0.04 0.97 0.49 2gqcA14 VAL 39 HG23 0.00 -0.02 -0.50 -0.04 0.95 0.39 2gqcA14 LEU 40 H -0.42 0.65 0.06 -0.55 8.37 8.11 2gqcA14 LEU 40 HA 0.25 0.66 0.95 -0.75 4.35 5.46 2gqcA14 LEU 40 HB2 -1.21 -0.03 -0.19 -0.04 1.64 0.17 2gqcA14 LEU 40 HB3 -0.67 -0.15 -0.14 -0.04 1.64 0.65 2gqcA14 LEU 40 HG -0.56 0.09 -0.17 -0.04 1.64 0.96 2gqcA14 LEU 40 HD13 -0.59 -0.00 -0.16 -0.04 0.93 0.13 2gqcA14 LEU 40 HD23 -0.09 0.01 -0.44 -0.04 0.89 0.33 2gqcA14 TRP 41 H 0.47 0.58 0.21 -0.55 7.97 8.68 2gqcA14 TRP 41 HA -0.05 0.30 1.03 -0.75 4.62 5.15 2gqcA14 TRP 41 HB2 0.02 0.00 -0.01 -0.04 3.23 3.20 2gqcA14 TRP 41 HB3 -0.01 -0.04 -1.02 -0.04 3.23 2.12 2gqcA14 TRP 41 HD1 -0.02 -0.04 -0.52 -0.04 7.22 6.60 2gqcA14 TRP 41 HE1 -0.01 -0.07 -0.29 -0.04 10.20 9.79 2gqcA14 TRP 41 HE3 -0.00 0.42 -0.01 -0.04 7.59 7.95 2gqcA14 TRP 41 HZ2 -0.00 -0.06 -0.09 -0.04 7.44 7.25 2gqcA14 TRP 41 HZ3 -0.00 0.05 0.03 -0.04 7.13 7.17 2gqcA14 TRP 41 HH2 -0.00 0.01 -0.02 -0.04 7.19 7.13 2gqcA14 VAL 42 H 0.09 0.16 0.07 -0.55 8.24 8.01 2gqcA14 VAL 42 HA 0.15 0.10 0.39 -0.75 4.13 4.01 2gqcA14 VAL 42 HB 0.24 -0.12 -0.14 -0.04 2.12 2.06 2gqcA14 VAL 42 HG13 0.22 -0.01 -0.14 -0.04 0.97 1.00 2gqcA14 VAL 42 HG23 0.14 0.11 0.21 -0.04 0.95 1.38 2gqcA14 PRO 43 HA 0.01 0.24 0.65 -0.51 4.44 4.83 2gqcA14 PRO 43 HB2 -0.04 -0.44 -0.09 -0.04 2.28 1.68 2gqcA14 PRO 43 HB3 -0.06 0.10 -0.10 -0.04 2.02 1.92 2gqcA14 PRO 43 HG2 -0.01 0.17 -0.27 -0.04 2.03 1.87 2gqcA14 PRO 43 HG3 -0.06 0.08 -0.03 -0.04 2.03 1.97 2gqcA14 PRO 43 HD2 0.07 -0.21 0.15 -0.04 3.68 3.64 2gqcA14 PRO 43 HD3 0.01 -0.05 0.25 -0.04 3.65 3.81 2gqcA14 ASP 44 H -0.01 -0.15 -0.04 -0.55 8.40 7.65 2gqcA14 ASP 44 HA 0.02 0.40 0.74 -0.75 4.63 5.03 2gqcA14 ASP 44 HB2 -0.00 -0.30 0.21 -0.04 2.71 2.58 2gqcA14 ASP 44 HB3 0.00 0.08 0.11 -0.04 2.70 2.85 2gqcA14 GLU 45 H -0.01 -0.11 0.17 -0.55 8.60 8.09 2gqcA14 GLU 45 HA -0.03 0.27 0.64 -0.75 4.29 4.42 2gqcA14 GLU 45 HB2 -0.01 0.21 -0.10 -0.04 2.09 2.16 2gqcA14 GLU 45 HB3 -0.01 -0.10 0.11 -0.04 1.99 1.95 2gqcA14 GLU 45 HG2 -0.02 0.02 0.00 -0.04 2.34 2.29 2gqcA14 GLU 45 HG3 -0.01 0.08 0.00 -0.04 2.34 2.36 2gqcA14 ARG 46 H -0.02 0.23 0.21 -0.55 8.46 8.33 2gqcA14 ARG 46 HA -0.03 0.20 0.61 -0.75 4.34 4.36 2gqcA14 ARG 46 HB2 -0.03 0.08 0.12 -0.04 1.90 2.03 2gqcA14 ARG 46 HB3 -0.02 0.06 0.16 -0.04 1.80 1.96 2gqcA14 ARG 46 HG2 -0.02 0.10 0.05 -0.04 1.67 1.76 2gqcA14 ARG 46 HG3 -0.02 -0.27 0.12 -0.04 1.67 1.46 2gqcA14 ARG 46 HD2 -0.03 -0.03 -0.52 -0.04 3.22 2.60 2gqcA14 ARG 46 HD3 -0.02 0.07 -0.06 -0.04 3.22 3.17 2gqcA14 LEU 47 H -0.03 -0.13 -0.08 -0.55 8.37 7.58 2gqcA14 LEU 47 HA -0.05 0.20 0.33 -0.75 4.35 4.07 2gqcA14 LEU 47 HB2 -0.02 0.04 0.11 -0.04 1.64 1.74 2gqcA14 LEU 47 HB3 -0.03 -0.27 0.05 -0.04 1.64 1.35 2gqcA14 LEU 47 HG -0.03 0.06 0.01 -0.04 1.64 1.64 2gqcA14 LEU 47 HD13 0.01 0.04 -0.04 -0.04 0.93 0.91 2gqcA14 LEU 47 HD23 -0.07 0.02 -0.12 -0.04 0.89 0.67 2gqcA14 ALA 48 H -0.05 0.00 -0.48 -0.55 8.40 7.33 2gqcA14 ALA 48 HA -0.08 0.02 0.24 -0.75 4.34 3.76 2gqcA14 ALA 48 HB3 -0.07 0.09 -0.02 -0.04 1.41 1.37 2gqcA14 GLU 49 H -0.07 0.26 -0.44 -0.55 8.60 7.81 2gqcA14 GLU 49 HA -0.07 0.10 0.29 -0.75 4.29 3.86 2gqcA14 GLU 49 HB2 -0.06 0.08 0.14 -0.04 2.09 2.21 2gqcA14 GLU 49 HB3 -0.05 0.02 0.06 -0.04 1.99 1.98 2gqcA14 GLU 49 HG2 -0.05 0.01 0.04 -0.04 2.34 2.30 2gqcA14 GLU 49 HG3 -0.05 0.04 0.09 -0.04 2.34 2.37 2gqcA14 GLN 50 H -0.08 0.25 -0.14 -0.55 8.47 7.94 2gqcA14 GLN 50 HA -0.09 0.04 0.22 -0.75 4.36 3.79 2gqcA14 GLN 50 HB2 -0.09 0.01 0.11 -0.04 2.15 2.14 2gqcA14 GLN 50 HB3 -0.07 0.03 0.12 -0.04 2.02 2.06 2gqcA14 GLN 50 HG2 -0.06 -0.04 0.01 -0.04 2.40 2.26 2gqcA14 GLN 50 HG3 -0.11 0.27 0.04 -0.04 2.39 2.55 2gqcA14 GLN 50 HE21 -0.03 0.02 -0.09 -0.04 6.97 6.83 2gqcA14 GLN 50 HE22 -0.10 -0.02 -0.13 -0.04 7.69 7.40 2gqcA14 VAL 51 H -0.16 0.29 -0.85 -0.55 8.24 6.97 2gqcA14 VAL 51 HA -0.72 0.08 0.27 -0.75 4.13 3.01 2gqcA14 VAL 51 HB -0.19 0.03 -0.13 -0.04 2.12 1.80 2gqcA14 VAL 51 HG13 -0.15 0.06 -0.07 -0.04 0.97 0.78 2gqcA14 VAL 51 HG23 -0.30 0.00 -0.15 -0.04 0.95 0.46 2gqcA14 ARG 52 H -0.14 0.41 0.04 -0.55 8.46 8.22 2gqcA14 ARG 52 HA 0.07 0.09 0.52 -0.75 4.34 4.27 2gqcA14 ARG 52 HB2 0.07 0.07 0.05 -0.04 1.90 2.05 2gqcA14 ARG 52 HB3 0.16 -0.04 0.10 -0.04 1.80 1.99 2gqcA14 ARG 52 HG2 -0.10 -0.12 -0.08 -0.04 1.67 1.33 2gqcA14 ARG 52 HG3 -0.09 0.17 0.16 -0.04 1.67 1.87 2gqcA14 ARG 52 HD2 -0.00 -0.07 0.07 -0.04 3.22 3.18 2gqcA14 ARG 52 HD3 -0.09 0.40 -0.10 -0.04 3.22 3.38 2gqcA14 GLU 53 H -0.05 0.47 -0.03 -0.55 8.60 8.44 2gqcA14 GLU 53 HA 0.01 0.07 0.18 -0.75 4.29 3.80 2gqcA14 GLU 53 HB2 -0.04 0.02 0.02 -0.04 2.09 2.05 2gqcA14 GLU 53 HB3 -0.02 -0.01 0.02 -0.04 1.99 1.94 2gqcA14 GLU 53 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 2gqcA14 GLU 53 HG3 -0.03 0.03 0.18 -0.04 2.34 2.48 2gqcA14 LEU 54 H -0.06 0.38 -0.34 -0.55 8.37 7.81 2gqcA14 LEU 54 HA 0.11 0.18 0.95 -0.75 4.35 4.83 2gqcA14 LEU 54 HB2 -0.04 0.41 0.23 -0.04 1.64 2.20 2gqcA14 LEU 54 HB3 0.09 -0.08 0.10 -0.04 1.64 1.71 2gqcA14 LEU 54 HG -0.11 0.02 0.02 -0.04 1.64 1.52 2gqcA14 LEU 54 HD13 -0.08 0.03 -0.00 -0.04 0.93 0.83 2gqcA14 LEU 54 HD23 -0.19 -0.00 0.02 -0.04 0.89 0.67 2gqcA14 TYR 55 H 0.03 0.38 -0.17 -0.55 8.29 7.98 2gqcA14 TYR 55 HA 0.09 -0.05 0.45 -0.75 4.56 4.30 2gqcA14 TYR 55 HB2 0.12 0.16 0.22 -0.04 3.06 3.52 2gqcA14 TYR 55 HB3 0.12 -0.05 0.02 -0.04 2.98 3.03 2gqcA14 TYR 55 HD2 0.07 -0.11 -0.02 -0.04 7.15 7.04 2gqcA14 TYR 55 HE2 0.06 -0.03 -0.04 -0.04 6.85 6.80 2gqcA14 ARG 56 H 0.19 0.31 -0.57 -0.55 8.46 7.83 2gqcA14 ARG 56 HA 0.13 0.08 0.44 -0.75 4.34 4.24 2gqcA14 ARG 56 HB2 -0.05 -0.03 0.11 -0.04 1.90 1.89 2gqcA14 ARG 56 HB3 0.02 -0.05 0.05 -0.04 1.80 1.78 2gqcA14 ARG 56 HG2 0.08 0.27 0.09 -0.04 1.67 2.07 2gqcA14 ARG 56 HG3 0.03 0.14 -0.10 -0.04 1.67 1.70 2gqcA14 ARG 56 HD2 -0.14 -0.05 -0.08 -0.04 3.22 2.91 2gqcA14 ARG 56 HD3 -0.05 -0.06 -0.02 -0.04 3.22 3.05 2gqcA14 ARG 57 H 0.17 0.39 -0.50 -0.55 8.46 7.97 2gqcA14 ARG 57 HA 0.04 0.23 1.00 -0.75 4.34 4.86 2gqcA14 ARG 57 HB2 0.22 -0.03 0.01 -0.04 1.90 2.06 2gqcA14 ARG 57 HB3 0.11 0.04 -0.07 -0.04 1.80 1.83 2gqcA14 ARG 57 HG2 0.14 0.42 0.33 -0.04 1.67 2.53 2gqcA14 ARG 57 HG3 0.41 -0.10 0.25 -0.04 1.67 2.18 2gqcA14 ARG 57 HD2 0.05 -0.11 -0.05 -0.04 3.22 3.07 2gqcA14 ARG 57 HD3 0.36 -0.04 -0.02 -0.04 3.22 3.48 2gqcA14 TYR 58 H 0.31 0.69 0.29 -0.55 8.29 9.03 2gqcA14 TYR 58 HA 0.04 0.29 0.82 -0.75 4.56 4.96 2gqcA14 TYR 58 HB2 0.06 -0.03 0.17 -0.04 3.06 3.22 2gqcA14 TYR 58 HB3 0.05 -0.00 -0.03 -0.04 2.98 2.95 2gqcA14 TYR 58 HD2 0.03 -0.06 -0.12 -0.04 7.15 6.96 2gqcA14 TYR 58 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2gqcA14 PRO 59 HA 0.11 0.06 0.43 -0.51 4.44 4.53 2gqcA14 PRO 59 HB2 0.21 -0.00 0.08 -0.04 2.28 2.53 2gqcA14 PRO 59 HB3 0.06 0.06 0.08 -0.04 2.02 2.18 2gqcA14 PRO 59 HG2 0.56 0.01 -0.09 -0.04 2.03 2.47 2gqcA14 PRO 59 HG3 0.24 0.04 0.04 -0.04 2.03 2.31 2gqcA14 PRO 59 HD2 0.29 0.38 -0.20 -0.04 3.68 4.11 2gqcA14 PRO 59 HD3 0.27 0.08 0.09 -0.04 3.65 4.04 2gqcA14 GLU 60 H 0.12 0.11 -0.27 -0.55 8.60 8.02 2gqcA14 GLU 60 HA 0.02 0.23 0.97 -0.75 4.29 4.76 2gqcA14 GLU 60 HB2 0.03 -0.06 0.05 -0.04 2.09 2.06 2gqcA14 GLU 60 HB3 0.09 0.22 0.10 -0.04 1.99 2.36 2gqcA14 GLU 60 HG2 0.06 0.27 0.08 -0.04 2.34 2.71 2gqcA14 GLU 60 HG3 0.04 -0.20 -0.03 -0.04 2.34 2.11 2gqcA14 GLY 61 H 0.06 -0.09 -0.53 -0.55 8.43 7.33 2gqcA14 GLY 61 HA2 -0.02 0.20 -0.28 -0.51 4.01 3.41 2gqcA14 GLY 61 HA3 -0.04 0.32 -0.02 -0.51 4.01 3.76 2gqcA14 ASP 62 H 0.01 -0.27 -1.50 -0.55 8.40 6.10 2gqcA14 ASP 62 HA -0.02 0.07 0.41 -0.75 4.63 4.33 2gqcA14 ASP 62 HB2 0.04 0.14 0.02 -0.04 2.71 2.87 2gqcA14 ASP 62 HB3 0.01 -0.13 0.01 -0.04 2.70 2.55 2gqcA14 PRO 63 HA -0.01 0.07 0.42 -0.51 4.44 4.41 2gqcA14 PRO 63 HB2 0.00 0.02 -0.06 -0.04 2.28 2.20 2gqcA14 PRO 63 HB3 -0.00 0.01 0.09 -0.04 2.02 2.07 2gqcA14 PRO 63 HG2 0.00 -0.00 0.07 -0.04 2.03 2.06 2gqcA14 PRO 63 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 2gqcA14 PRO 63 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 2gqcA14 PRO 63 HD3 -0.01 0.15 0.09 -0.04 3.65 3.83 2gqcA14 GLN 64 H 0.00 -0.10 -0.82 -0.55 8.47 7.01 2gqcA14 GLN 64 HA -0.00 -0.02 0.39 -0.75 4.36 3.98 2gqcA14 GLN 64 HB2 0.00 -0.02 0.10 -0.04 2.15 2.20 2gqcA14 GLN 64 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 2gqcA14 GLN 64 HG2 0.00 -0.13 0.09 -0.04 2.40 2.32 2gqcA14 GLN 64 HG3 -0.01 0.19 0.21 -0.04 2.39 2.74 2gqcA14 GLN 64 HE21 -0.01 -0.11 0.05 -0.04 6.97 6.86 2gqcA14 GLN 64 HE22 -0.01 0.08 0.09 -0.04 7.69 7.81 2gqcA14 ALA 65 H 0.00 0.47 -0.12 -0.55 8.40 8.21 2gqcA14 ALA 65 HA 0.00 0.05 0.62 -0.75 4.34 4.26 2gqcA14 ALA 65 HB3 0.01 -0.03 -0.11 -0.04 1.41 1.24 2gqcA14 THR 66 H 0.01 0.15 0.10 -0.55 8.28 7.99 2gqcA14 THR 66 HA 0.01 -0.06 0.16 -0.75 4.39 3.75 2gqcA14 THR 66 HB 0.03 0.04 -0.35 -0.04 4.32 4.00 2gqcA14 THR 66 HG23 0.02 -0.07 -0.17 -0.04 1.22 0.96 2gqcA14 LEU 67 H -0.01 -0.08 -0.02 -0.55 8.37 7.71 2gqcA14 LEU 67 HA -0.04 0.18 0.33 -0.75 4.35 4.06 2gqcA14 LEU 67 HB2 -0.04 0.55 0.40 -0.04 1.64 2.52 2gqcA14 LEU 67 HB3 -0.03 -0.48 0.28 -0.04 1.64 1.36 2gqcA14 LEU 67 HG -0.07 0.07 0.13 -0.04 1.64 1.72 2gqcA14 LEU 67 HD13 -0.06 -0.04 -0.03 -0.04 0.93 0.76 2gqcA14 LEU 67 HD23 -0.14 -0.05 0.17 -0.04 0.89 0.83 2gqcA14 GLU 68 H -0.02 0.28 0.17 -0.55 8.60 8.49 2gqcA14 GLU 68 HA -0.02 0.22 0.76 -0.75 4.29 4.50 2gqcA14 GLU 68 HB2 -0.01 0.01 0.18 -0.04 2.09 2.23 2gqcA14 GLU 68 HB3 -0.02 0.03 0.11 -0.04 1.99 2.06 2gqcA14 GLU 68 HG2 -0.02 -0.02 0.06 -0.04 2.34 2.33 2gqcA14 GLU 68 HG3 -0.01 0.02 -0.15 -0.04 2.34 2.16 2gqcA14 ALA 69 H -0.01 -0.05 -0.29 -0.55 8.40 7.51 2gqcA14 ALA 69 HA -0.01 0.23 0.75 -0.75 4.34 4.56 2gqcA14 ALA 69 HB3 -0.00 0.01 0.01 -0.04 1.41 1.38 2gqcA14 ALA 70 H -0.01 0.13 -0.43 -0.55 8.40 7.55 2gqcA14 ALA 70 HA 0.00 0.06 0.18 -0.75 4.34 3.83 2gqcA14 ALA 70 HB3 -0.02 0.05 0.12 -0.04 1.41 1.52