============================================================================= 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 2.983 -5.790 -1.632 -99.200 -91.000 PHE 18 1.000 -2.758 -2.321 2.533 -99.200 -91.000 HIS 29 0.900 2.655 -1.666 -5.401 -99.200 -91.000 TRP 41 1.040 10.242 -1.330 -0.230 -99.200 -91.000 TRP6 41 1.020 12.351 -1.045 0.759 -99.200 -91.000 TYR 55 0.840 -2.248 4.245 -2.812 -99.200 -91.000 TYR 58 0.840 -9.576 10.072 3.271 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqcA4 MET 1 HA 0.03 -0.01 0.19 -0.75 4.52 3.97 2gqcA4 MET 1 HB2 0.02 0.01 0.04 -0.04 2.15 2.18 2gqcA4 MET 1 HB3 0.02 -0.07 0.06 -0.04 2.03 2.00 2gqcA4 MET 1 HG2 0.02 0.04 -0.26 -0.04 2.63 2.39 2gqcA4 MET 1 HG3 0.02 -0.02 -0.01 -0.04 2.56 2.50 2gqcA4 MET 1 HE3 0.02 0.00 -0.03 -0.04 2.10 2.05 2gqcA4 SER 2 H 0.04 0.19 0.01 -0.55 8.46 8.16 2gqcA4 SER 2 HA 0.04 0.45 0.87 -0.75 4.49 5.11 2gqcA4 SER 2 HB2 0.04 -0.02 0.07 -0.04 3.95 4.01 2gqcA4 SER 2 HB3 0.04 0.06 0.17 -0.04 3.93 4.16 2gqcA4 ALA 3 H 0.09 0.23 -0.43 -0.55 8.40 7.75 2gqcA4 ALA 3 HA 0.21 0.27 0.46 -0.75 4.34 4.53 2gqcA4 ALA 3 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 2gqcA4 VAL 4 H 0.15 0.17 -0.33 -0.55 8.24 7.68 2gqcA4 VAL 4 HA 0.17 0.18 0.79 -0.75 4.13 4.52 2gqcA4 VAL 4 HB -0.05 -0.13 -0.16 -0.04 2.12 1.74 2gqcA4 VAL 4 HG13 -0.05 0.05 -0.04 -0.04 0.97 0.89 2gqcA4 VAL 4 HG23 0.04 0.09 -0.29 -0.04 0.95 0.75 2gqcA4 GLN 5 H -0.48 0.19 0.06 -0.55 8.47 7.70 2gqcA4 GLN 5 HA -1.56 0.05 0.43 -0.75 4.36 2.53 2gqcA4 GLN 5 HB2 -2.37 0.02 0.07 -0.04 2.15 -0.18 2gqcA4 GLN 5 HB3 -0.74 0.01 0.11 -0.04 2.02 1.36 2gqcA4 GLN 5 HG2 -1.47 0.00 -0.11 -0.04 2.40 0.78 2gqcA4 GLN 5 HG3 -0.72 -0.03 -0.08 -0.04 2.39 1.52 2gqcA4 GLN 5 HE21 -0.24 0.02 -0.22 -0.04 6.97 6.49 2gqcA4 GLN 5 HE22 -0.29 -0.02 -0.12 -0.04 7.69 7.21 2gqcA4 VAL 6 H -0.48 0.16 0.41 -0.55 8.24 7.79 2gqcA4 VAL 6 HA -0.24 0.15 0.67 -0.75 4.13 3.96 2gqcA4 VAL 6 HB -0.17 0.01 -0.15 -0.04 2.12 1.77 2gqcA4 VAL 6 HG13 -0.18 -0.02 0.10 -0.04 0.97 0.83 2gqcA4 VAL 6 HG23 -0.13 -0.05 -0.01 -0.04 0.95 0.72 2gqcA4 LEU 7 H -0.34 0.22 0.43 -0.55 8.37 8.13 2gqcA4 LEU 7 HA -0.24 0.18 0.77 -0.75 4.35 4.30 2gqcA4 LEU 7 HB2 -0.27 -0.08 0.05 -0.04 1.64 1.30 2gqcA4 LEU 7 HB3 -0.42 -0.00 0.06 -0.04 1.64 1.24 2gqcA4 LEU 7 HG -0.25 -0.02 0.02 -0.04 1.64 1.35 2gqcA4 LEU 7 HD13 -0.36 -0.00 -0.16 -0.04 0.93 0.37 2gqcA4 LEU 7 HD23 -0.81 -0.07 0.02 -0.04 0.89 -0.02 2gqcA4 LYS 8 H -0.32 0.34 0.28 -0.55 8.42 8.16 2gqcA4 LYS 8 HA -0.71 -0.12 0.36 -0.75 4.32 3.10 2gqcA4 LYS 8 HB2 -0.10 0.05 -0.09 -0.04 1.87 1.69 2gqcA4 LYS 8 HB3 -0.16 -0.03 0.15 -0.04 1.79 1.70 2gqcA4 LYS 8 HG2 -0.12 -0.02 -0.03 -0.04 1.46 1.24 2gqcA4 LYS 8 HG3 -0.07 0.01 -0.13 -0.04 1.46 1.23 2gqcA4 LYS 8 HD2 -0.14 0.01 -0.21 -0.04 1.69 1.31 2gqcA4 LYS 8 HD3 -0.24 0.12 -0.73 -0.04 1.68 0.78 2gqcA4 LYS 8 HE2 -0.18 0.20 -0.33 -0.04 2.99 2.64 2gqcA4 LYS 8 HE3 -0.10 -0.03 -0.11 -0.04 2.99 2.71 2gqcA4 PHE 9 H -0.30 0.77 0.14 -0.55 8.34 8.40 2gqcA4 PHE 9 HA -0.03 0.20 0.96 -0.75 4.62 5.00 2gqcA4 PHE 9 HB2 -0.01 -0.01 0.13 -0.04 3.15 3.22 2gqcA4 PHE 9 HB3 -0.08 -0.04 0.05 -0.04 3.06 2.95 2gqcA4 PHE 9 HD2 -0.10 0.04 -0.02 -0.04 7.28 7.16 2gqcA4 PHE 9 HE2 -0.22 -0.02 -0.31 -0.04 7.38 6.79 2gqcA4 PHE 9 HZ -0.01 0.07 -0.27 -0.04 7.32 7.07 2gqcA4 PRO 10 HA 0.07 0.04 0.35 -0.51 4.44 4.39 2gqcA4 PRO 10 HB2 0.10 -0.07 0.09 -0.04 2.28 2.35 2gqcA4 PRO 10 HB3 0.07 0.08 0.03 -0.04 2.02 2.16 2gqcA4 PRO 10 HG2 0.14 0.03 0.04 -0.04 2.03 2.20 2gqcA4 PRO 10 HG3 0.08 0.11 0.03 -0.04 2.03 2.20 2gqcA4 PRO 10 HD2 0.14 0.20 0.21 -0.04 3.68 4.18 2gqcA4 PRO 10 HD3 0.04 0.14 -0.20 -0.04 3.65 3.59 2gqcA4 LEU 11 H 0.09 0.04 0.42 -0.55 8.37 8.37 2gqcA4 LEU 11 HA 0.07 0.12 0.38 -0.75 4.35 4.17 2gqcA4 LEU 11 HB2 0.10 -0.23 0.23 -0.04 1.64 1.69 2gqcA4 LEU 11 HB3 0.07 0.20 0.23 -0.04 1.64 2.10 2gqcA4 LEU 11 HG 0.04 0.01 0.09 -0.04 1.64 1.73 2gqcA4 LEU 11 HD13 0.05 -0.02 -0.14 -0.04 0.93 0.78 2gqcA4 LEU 11 HD23 0.04 0.09 -0.24 -0.04 0.89 0.73 2gqcA4 SER 12 H 0.05 -0.04 -0.30 -0.55 8.46 7.63 2gqcA4 SER 12 HA 0.03 0.17 0.58 -0.75 4.49 4.52 2gqcA4 SER 12 HB2 0.03 -0.06 0.04 -0.04 3.95 3.92 2gqcA4 SER 12 HB3 0.03 -0.00 0.15 -0.04 3.93 4.06 2gqcA4 VAL 13 H 0.05 0.45 -0.31 -0.55 8.24 7.88 2gqcA4 VAL 13 HA 0.03 0.23 0.83 -0.75 4.13 4.47 2gqcA4 VAL 13 HB 0.04 -0.00 0.12 -0.04 2.12 2.23 2gqcA4 VAL 13 HG13 0.04 0.02 -0.26 -0.04 0.97 0.73 2gqcA4 VAL 13 HG23 0.07 0.03 -0.17 -0.04 0.95 0.83 2gqcA4 ASP 14 H 0.04 0.20 0.09 -0.55 8.40 8.18 2gqcA4 ASP 14 HA 0.04 0.16 0.60 -0.75 4.63 4.67 2gqcA4 ASP 14 HB2 0.03 0.06 0.15 -0.04 2.71 2.91 2gqcA4 ASP 14 HB3 0.03 0.03 0.22 -0.04 2.70 2.94 2gqcA4 LEU 15 H 0.06 0.85 -0.28 -0.55 8.37 8.46 2gqcA4 LEU 15 HA 0.14 0.03 0.28 -0.75 4.35 4.05 2gqcA4 LEU 15 HB2 0.14 -0.16 -0.07 -0.04 1.64 1.52 2gqcA4 LEU 15 HB3 0.14 0.08 -0.27 -0.04 1.64 1.54 2gqcA4 LEU 15 HG 0.06 0.39 0.14 -0.04 1.64 2.19 2gqcA4 LEU 15 HD13 0.02 -0.07 -0.08 -0.04 0.93 0.76 2gqcA4 LEU 15 HD23 0.06 0.01 -0.15 -0.04 0.89 0.78 2gqcA4 ALA 16 H 0.06 0.16 -0.54 -0.55 8.40 7.53 2gqcA4 ALA 16 HA 0.05 0.02 0.25 -0.75 4.34 3.91 2gqcA4 ALA 16 HB3 0.03 0.05 0.03 -0.04 1.41 1.48 2gqcA4 GLY 17 H 0.08 0.33 -0.51 -0.55 8.43 7.79 2gqcA4 GLY 17 HA2 0.07 0.13 0.53 -0.51 4.01 4.24 2gqcA4 GLY 17 HA3 0.07 0.09 0.30 -0.51 4.01 3.96 2gqcA4 PHE 18 H 0.24 0.33 0.03 -0.55 8.34 8.39 2gqcA4 PHE 18 HA 0.08 0.20 0.79 -0.75 4.62 4.94 2gqcA4 PHE 18 HB2 0.06 0.01 0.10 -0.04 3.15 3.28 2gqcA4 PHE 18 HB3 0.11 -0.02 0.13 -0.04 3.06 3.24 2gqcA4 PHE 18 HD2 0.05 -0.03 0.15 -0.04 7.28 7.40 2gqcA4 PHE 18 HE2 0.03 0.01 0.00 -0.04 7.38 7.38 2gqcA4 PHE 18 HZ -0.01 0.02 -0.00 -0.04 7.32 7.29 2gqcA4 VAL 19 H 0.24 0.66 0.21 -0.55 8.24 8.80 2gqcA4 VAL 19 HA 0.31 0.04 0.37 -0.75 4.13 4.10 2gqcA4 VAL 19 HB 0.10 -0.03 0.05 -0.04 2.12 2.19 2gqcA4 VAL 19 HG13 0.02 -0.03 -0.34 -0.04 0.97 0.58 2gqcA4 VAL 19 HG23 -0.53 0.01 -0.07 -0.04 0.95 0.32 2gqcA4 GLY 20 H 0.13 0.14 -0.46 -0.55 8.43 7.70 2gqcA4 GLY 20 HA2 0.07 0.05 0.45 -0.51 4.01 4.07 2gqcA4 GLY 20 HA3 0.08 0.32 0.25 -0.51 4.01 4.15 2gqcA4 LEU 21 H 0.22 0.04 -0.64 -0.55 8.37 7.45 2gqcA4 LEU 21 HA 0.13 0.04 0.20 -0.75 4.35 3.96 2gqcA4 LEU 21 HB2 0.26 0.41 0.41 -0.04 1.64 2.68 2gqcA4 LEU 21 HB3 0.61 0.04 0.23 -0.04 1.64 2.49 2gqcA4 LEU 21 HG 0.13 -0.02 0.03 -0.04 1.64 1.74 2gqcA4 LEU 21 HD13 -0.01 -0.00 0.04 -0.04 0.93 0.92 2gqcA4 LEU 21 HD23 0.36 -0.02 -0.36 -0.04 0.89 0.83 2gqcA4 LEU 22 H 0.22 0.46 -0.15 -0.55 8.37 8.35 2gqcA4 LEU 22 HA 0.16 0.19 0.66 -0.75 4.35 4.60 2gqcA4 LEU 22 HB2 0.39 -0.04 0.01 -0.04 1.64 1.96 2gqcA4 LEU 22 HB3 0.43 0.04 0.02 -0.04 1.64 2.10 2gqcA4 LEU 22 HG -0.06 -0.06 -0.11 -0.04 1.64 1.37 2gqcA4 LEU 22 HD13 -0.41 0.10 -0.06 -0.04 0.93 0.51 2gqcA4 LEU 22 HD23 0.30 0.00 -0.05 -0.04 0.89 1.10 2gqcA4 ARG 23 H 0.18 0.32 -0.23 -0.55 8.46 8.19 2gqcA4 ARG 23 HA 0.13 -0.04 0.58 -0.75 4.34 4.26 2gqcA4 ARG 23 HB2 0.13 0.24 0.23 -0.04 1.90 2.45 2gqcA4 ARG 23 HB3 0.08 0.11 0.16 -0.04 1.80 2.11 2gqcA4 ARG 23 HG2 0.03 -0.03 0.08 -0.04 1.67 1.71 2gqcA4 ARG 23 HG3 0.02 -0.05 -0.00 -0.04 1.67 1.59 2gqcA4 ARG 23 HD2 0.00 -0.05 -0.06 -0.04 3.22 3.08 2gqcA4 ARG 23 HD3 0.03 0.02 -0.10 -0.04 3.22 3.13 2gqcA4 ARG 24 H 0.09 0.36 -0.50 -0.55 8.46 7.86 2gqcA4 ARG 24 HA 0.02 0.02 0.29 -0.75 4.34 3.93 2gqcA4 ARG 24 HB2 0.06 0.28 0.09 -0.04 1.90 2.29 2gqcA4 ARG 24 HB3 0.02 -0.06 -0.01 -0.04 1.80 1.71 2gqcA4 ARG 24 HG2 0.06 0.25 -0.04 -0.04 1.67 1.90 2gqcA4 ARG 24 HG3 0.04 -0.09 -0.09 -0.04 1.67 1.49 2gqcA4 ARG 24 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 2gqcA4 ARG 24 HD3 0.02 0.00 -0.07 -0.04 3.22 3.14 2gqcA4 LEU 25 H 0.02 0.09 -0.53 -0.55 8.37 7.40 2gqcA4 LEU 25 HA -0.07 0.13 0.46 -0.75 4.35 4.11 2gqcA4 LEU 25 HB2 -0.21 0.03 0.22 -0.04 1.64 1.64 2gqcA4 LEU 25 HB3 -0.33 -0.03 0.01 -0.04 1.64 1.25 2gqcA4 LEU 25 HG -0.07 0.12 0.00 -0.04 1.64 1.65 2gqcA4 LEU 25 HD13 -0.48 -0.01 0.02 -0.04 0.93 0.42 2gqcA4 LEU 25 HD23 -0.13 -0.03 -0.29 -0.04 0.89 0.40 2gqcA4 ASN 26 H 0.01 0.02 -0.00 -0.55 8.53 8.01 2gqcA4 ASN 26 HA -0.01 0.09 0.15 -0.75 4.76 4.23 2gqcA4 ASN 26 HB2 -0.00 -0.05 0.16 -0.04 2.88 2.94 2gqcA4 ASN 26 HB3 -0.02 0.36 0.35 -0.04 2.79 3.44 2gqcA4 ASN 26 HD21 0.06 -0.04 -0.08 -0.04 7.03 6.93 2gqcA4 ASN 26 HD22 0.02 -0.00 -0.04 -0.04 7.74 7.68 2gqcA4 VAL 27 H 0.05 0.08 0.23 -0.55 8.24 8.05 2gqcA4 VAL 27 HA -0.07 -0.05 0.28 -0.75 4.13 3.53 2gqcA4 VAL 27 HB 0.00 -0.05 0.20 -0.04 2.12 2.24 2gqcA4 VAL 27 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.76 2gqcA4 VAL 27 HG23 -0.33 -0.02 0.04 -0.04 0.95 0.60 2gqcA4 PRO 28 HA -0.03 0.18 0.52 -0.51 4.44 4.60 2gqcA4 PRO 28 HB2 0.07 0.00 0.15 -0.04 2.28 2.46 2gqcA4 PRO 28 HB3 0.04 0.08 -0.03 -0.04 2.02 2.07 2gqcA4 PRO 28 HG2 0.20 -0.00 -0.17 -0.04 2.03 2.02 2gqcA4 PRO 28 HG3 0.18 0.02 -0.08 -0.04 2.03 2.11 2gqcA4 PRO 28 HD2 0.33 0.01 -0.02 -0.04 3.68 3.95 2gqcA4 PRO 28 HD3 0.11 0.02 -0.28 -0.04 3.65 3.46 2gqcA4 HIS 29 H -0.45 0.16 -0.53 -0.55 8.41 7.05 2gqcA4 HIS 29 HA 0.08 0.28 0.53 -0.75 4.63 4.76 2gqcA4 HIS 29 HB2 0.11 -0.08 -0.20 -0.04 3.26 3.05 2gqcA4 HIS 29 HB3 0.10 0.01 -0.24 -0.04 3.20 3.02 2gqcA4 HIS 29 HD2 0.23 -0.02 -0.67 -0.04 6.97 6.47 2gqcA4 HIS 29 HE1 0.18 -0.01 -0.19 -0.04 7.75 7.68 2gqcA4 ARG 30 H 0.24 0.34 0.12 -0.55 8.46 8.61 2gqcA4 ARG 30 HA 0.09 0.16 0.85 -0.75 4.34 4.68 2gqcA4 ARG 30 HB2 -0.01 0.06 0.11 -0.04 1.90 2.02 2gqcA4 ARG 30 HB3 0.07 0.10 0.28 -0.04 1.80 2.21 2gqcA4 ARG 30 HG2 -0.22 -0.01 -0.51 -0.04 1.67 0.89 2gqcA4 ARG 30 HG3 -0.17 0.03 -0.02 -0.04 1.67 1.47 2gqcA4 ARG 30 HD2 -0.72 -0.06 -0.07 -0.04 3.22 2.33 2gqcA4 ARG 30 HD3 -0.89 -0.04 -0.13 -0.04 3.22 2.12 2gqcA4 VAL 31 H 0.12 0.23 0.16 -0.55 8.24 8.20 2gqcA4 VAL 31 HA 0.37 0.20 0.87 -0.75 4.13 4.81 2gqcA4 VAL 31 HB 0.11 0.01 0.12 -0.04 2.12 2.32 2gqcA4 VAL 31 HG13 0.19 -0.02 -0.11 -0.04 0.97 0.98 2gqcA4 VAL 31 HG23 0.36 -0.01 -0.18 -0.04 0.95 1.08 2gqcA4 SER 32 H 0.25 0.61 0.31 -0.55 8.46 9.08 2gqcA4 SER 32 HA -0.01 0.23 0.77 -0.75 4.49 4.72 2gqcA4 SER 32 HB2 0.17 0.03 0.01 -0.04 3.95 4.12 2gqcA4 SER 32 HB3 -0.06 -0.11 0.15 -0.04 3.93 3.87 2gqcA4 GLU 33 H 0.08 0.23 0.10 -0.55 8.60 8.47 2gqcA4 GLU 33 HA 0.14 0.22 0.93 -0.75 4.29 4.82 2gqcA4 GLU 33 HB2 0.05 0.01 0.10 -0.04 2.09 2.22 2gqcA4 GLU 33 HB3 0.07 -0.05 -0.06 -0.04 1.99 1.91 2gqcA4 GLU 33 HG2 0.09 -0.01 -0.08 -0.04 2.34 2.29 2gqcA4 GLU 33 HG3 0.06 0.01 -0.35 -0.04 2.34 2.02 2gqcA4 GLU 34 H 0.13 0.60 0.18 -0.55 8.60 8.96 2gqcA4 GLU 34 HA 0.10 0.17 0.98 -0.75 4.29 4.79 2gqcA4 GLU 34 HB2 0.07 0.01 0.06 -0.04 2.09 2.18 2gqcA4 GLU 34 HB3 0.06 0.05 -0.02 -0.04 1.99 2.03 2gqcA4 GLU 34 HG2 0.43 -0.11 -0.23 -0.04 2.34 2.39 2gqcA4 GLU 34 HG3 0.21 0.04 -0.09 -0.04 2.34 2.46 2gqcA4 SER 35 H 0.05 0.24 0.13 -0.55 8.46 8.34 2gqcA4 SER 35 HA 0.03 0.07 0.31 -0.75 4.49 4.14 2gqcA4 SER 35 HB2 0.01 -0.01 -0.14 -0.04 3.95 3.77 2gqcA4 SER 35 HB3 0.01 0.14 -0.13 -0.04 3.93 3.91 2gqcA4 GLY 36 H 0.05 0.05 -0.71 -0.55 8.43 7.27 2gqcA4 GLY 36 HA2 0.04 0.02 0.17 -0.51 4.01 3.72 2gqcA4 GLY 36 HA3 0.03 0.19 0.55 -0.51 4.01 4.27 2gqcA4 GLN 37 H 0.05 0.50 -0.22 -0.55 8.47 8.26 2gqcA4 GLN 37 HA 0.08 0.00 0.72 -0.75 4.36 4.41 2gqcA4 GLN 37 HB2 0.06 0.13 -0.17 -0.04 2.15 2.14 2gqcA4 GLN 37 HB3 0.06 -0.24 0.18 -0.04 2.02 1.98 2gqcA4 GLN 37 HG2 0.03 0.05 -0.25 -0.04 2.40 2.20 2gqcA4 GLN 37 HG3 0.02 0.24 0.00 -0.04 2.39 2.62 2gqcA4 GLN 37 HE21 -0.02 0.01 -0.08 -0.04 6.97 6.84 2gqcA4 GLN 37 HE22 -0.02 0.04 -0.10 -0.04 7.69 7.57 2gqcA4 GLN 38 H 0.17 0.16 0.18 -0.55 8.47 8.44 2gqcA4 GLN 38 HA 0.20 0.27 1.05 -0.75 4.36 5.13 2gqcA4 GLN 38 HB2 0.44 -0.05 0.10 -0.04 2.15 2.61 2gqcA4 GLN 38 HB3 0.22 0.14 0.15 -0.04 2.02 2.49 2gqcA4 GLN 38 HG2 0.07 0.05 0.04 -0.04 2.40 2.51 2gqcA4 GLN 38 HG3 0.11 -0.17 0.15 -0.04 2.39 2.44 2gqcA4 GLN 38 HE21 -0.12 -0.00 0.01 -0.04 6.97 6.81 2gqcA4 GLN 38 HE22 -0.04 0.02 0.01 -0.04 7.69 7.63 2gqcA4 VAL 39 H 0.29 0.60 0.14 -0.55 8.24 8.71 2gqcA4 VAL 39 HA -0.18 0.04 1.06 -0.75 4.13 4.30 2gqcA4 VAL 39 HB 0.45 -0.10 -0.07 -0.04 2.12 2.36 2gqcA4 VAL 39 HG13 -0.26 0.04 -0.12 -0.04 0.97 0.59 2gqcA4 VAL 39 HG23 0.05 -0.10 -0.39 -0.04 0.95 0.46 2gqcA4 LEU 40 H -0.39 0.54 0.01 -0.55 8.37 7.98 2gqcA4 LEU 40 HA 0.15 0.59 0.79 -0.75 4.35 5.12 2gqcA4 LEU 40 HB2 -1.42 -0.02 -0.22 -0.04 1.64 -0.06 2gqcA4 LEU 40 HB3 -0.75 -0.14 -0.18 -0.04 1.64 0.54 2gqcA4 LEU 40 HG -0.72 0.06 -0.23 -0.04 1.64 0.71 2gqcA4 LEU 40 HD13 -0.62 0.00 -0.18 -0.04 0.93 0.10 2gqcA4 LEU 40 HD23 -0.15 0.01 -0.47 -0.04 0.89 0.23 2gqcA4 TRP 41 H 0.41 0.65 0.23 -0.55 7.97 8.72 2gqcA4 TRP 41 HA -0.09 0.22 1.00 -0.75 4.62 5.01 2gqcA4 TRP 41 HB2 -0.01 0.02 0.05 -0.04 3.23 3.26 2gqcA4 TRP 41 HB3 -0.03 -0.10 -0.75 -0.04 3.23 2.31 2gqcA4 TRP 41 HD1 -0.07 -0.06 -0.57 -0.04 7.22 6.47 2gqcA4 TRP 41 HE1 -0.04 -0.10 -0.27 -0.04 10.20 9.75 2gqcA4 TRP 41 HE3 -0.02 0.35 -0.24 -0.04 7.59 7.65 2gqcA4 TRP 41 HZ2 -0.02 -0.05 -0.11 -0.04 7.44 7.22 2gqcA4 TRP 41 HZ3 -0.01 0.04 0.01 -0.04 7.13 7.13 2gqcA4 TRP 41 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.11 2gqcA4 VAL 42 H 0.03 0.10 0.04 -0.55 8.24 7.85 2gqcA4 VAL 42 HA 0.11 0.62 0.46 -0.75 4.13 4.56 2gqcA4 VAL 42 HB 0.19 -0.18 -0.14 -0.04 2.12 1.95 2gqcA4 VAL 42 HG13 0.08 -0.03 -0.18 -0.04 0.97 0.80 2gqcA4 VAL 42 HG23 0.11 0.09 0.12 -0.04 0.95 1.23 2gqcA4 PRO 43 HA -0.03 0.20 0.55 -0.51 4.44 4.64 2gqcA4 PRO 43 HB2 -0.06 -0.52 -0.06 -0.04 2.28 1.60 2gqcA4 PRO 43 HB3 -0.09 0.09 -0.12 -0.04 2.02 1.86 2gqcA4 PRO 43 HG2 -0.04 0.15 -0.24 -0.04 2.03 1.85 2gqcA4 PRO 43 HG3 -0.10 0.07 -0.05 -0.04 2.03 1.90 2gqcA4 PRO 43 HD2 0.03 -0.09 0.04 -0.04 3.68 3.61 2gqcA4 PRO 43 HD3 -0.05 -0.08 0.21 -0.04 3.65 3.68 2gqcA4 ASP 44 H -0.03 -0.16 -0.08 -0.55 8.40 7.58 2gqcA4 ASP 44 HA 0.00 0.46 0.70 -0.75 4.63 5.04 2gqcA4 ASP 44 HB2 0.00 0.24 -0.02 -0.04 2.71 2.90 2gqcA4 ASP 44 HB3 -0.01 -0.45 0.23 -0.04 2.70 2.42 2gqcA4 GLU 45 H -0.02 -0.16 0.22 -0.55 8.60 8.09 2gqcA4 GLU 45 HA -0.04 0.24 0.59 -0.75 4.29 4.33 2gqcA4 GLU 45 HB2 -0.02 0.19 0.00 -0.04 2.09 2.22 2gqcA4 GLU 45 HB3 -0.02 -0.09 0.11 -0.04 1.99 1.95 2gqcA4 GLU 45 HG2 -0.03 -0.02 -0.25 -0.04 2.34 2.01 2gqcA4 GLU 45 HG3 -0.03 0.06 0.05 -0.04 2.34 2.38 2gqcA4 ARG 46 H -0.02 0.17 0.24 -0.55 8.46 8.30 2gqcA4 ARG 46 HA -0.03 0.24 0.70 -0.75 4.34 4.49 2gqcA4 ARG 46 HB2 -0.02 0.09 0.11 -0.04 1.90 2.04 2gqcA4 ARG 46 HB3 -0.02 0.07 0.13 -0.04 1.80 1.94 2gqcA4 ARG 46 HG2 -0.02 0.01 -0.12 -0.04 1.67 1.50 2gqcA4 ARG 46 HG3 -0.01 0.11 0.00 -0.04 1.67 1.73 2gqcA4 ARG 46 HD2 -0.01 -0.36 0.21 -0.04 3.22 3.02 2gqcA4 ARG 46 HD3 -0.01 0.12 0.05 -0.04 3.22 3.35 2gqcA4 LEU 47 H -0.03 -0.12 0.06 -0.55 8.37 7.74 2gqcA4 LEU 47 HA -0.04 0.20 0.39 -0.75 4.35 4.15 2gqcA4 LEU 47 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 2gqcA4 LEU 47 HB3 -0.03 -0.20 0.01 -0.04 1.64 1.38 2gqcA4 LEU 47 HG -0.01 0.04 0.02 -0.04 1.64 1.65 2gqcA4 LEU 47 HD13 0.01 0.06 -0.06 -0.04 0.93 0.90 2gqcA4 LEU 47 HD23 -0.05 0.02 -0.09 -0.04 0.89 0.73 2gqcA4 ALA 48 H -0.05 -0.03 -0.51 -0.55 8.40 7.26 2gqcA4 ALA 48 HA -0.10 0.04 0.25 -0.75 4.34 3.77 2gqcA4 ALA 48 HB3 -0.08 0.07 -0.04 -0.04 1.41 1.32 2gqcA4 GLU 49 H -0.07 0.25 -0.47 -0.55 8.60 7.77 2gqcA4 GLU 49 HA -0.07 0.08 0.30 -0.75 4.29 3.85 2gqcA4 GLU 49 HB2 -0.06 0.08 0.06 -0.04 2.09 2.13 2gqcA4 GLU 49 HB3 -0.05 0.02 0.05 -0.04 1.99 1.97 2gqcA4 GLU 49 HG2 -0.05 0.01 0.01 -0.04 2.34 2.27 2gqcA4 GLU 49 HG3 -0.05 0.01 0.08 -0.04 2.34 2.33 2gqcA4 GLN 50 H -0.07 0.19 -0.18 -0.55 8.47 7.86 2gqcA4 GLN 50 HA -0.07 0.05 0.35 -0.75 4.36 3.93 2gqcA4 GLN 50 HB2 -0.05 0.01 0.08 -0.04 2.15 2.15 2gqcA4 GLN 50 HB3 -0.05 -0.01 0.19 -0.04 2.02 2.11 2gqcA4 GLN 50 HG2 -0.01 -0.06 -0.01 -0.04 2.40 2.28 2gqcA4 GLN 50 HG3 -0.06 0.09 -0.33 -0.04 2.39 2.06 2gqcA4 GLN 50 HE21 0.11 0.03 -0.05 -0.04 6.97 7.02 2gqcA4 GLN 50 HE22 0.07 -0.00 -0.05 -0.04 7.69 7.66 2gqcA4 VAL 51 H -0.14 0.35 -0.51 -0.55 8.24 7.39 2gqcA4 VAL 51 HA -0.61 0.09 0.09 -0.75 4.13 2.94 2gqcA4 VAL 51 HB -0.19 0.03 -0.10 -0.04 2.12 1.82 2gqcA4 VAL 51 HG13 -0.22 0.04 -0.04 -0.04 0.97 0.71 2gqcA4 VAL 51 HG23 -0.37 0.01 -0.18 -0.04 0.95 0.37 2gqcA4 ARG 52 H -0.16 0.39 0.00 -0.55 8.46 8.14 2gqcA4 ARG 52 HA -0.01 0.10 0.43 -0.75 4.34 4.10 2gqcA4 ARG 52 HB2 0.07 0.05 0.07 -0.04 1.90 2.06 2gqcA4 ARG 52 HB3 0.11 -0.02 0.07 -0.04 1.80 1.92 2gqcA4 ARG 52 HG2 -0.18 -0.10 -0.06 -0.04 1.67 1.30 2gqcA4 ARG 52 HG3 -0.11 0.21 0.13 -0.04 1.67 1.86 2gqcA4 ARG 52 HD2 -0.13 0.28 -0.36 -0.04 3.22 2.96 2gqcA4 ARG 52 HD3 -0.05 -0.02 0.01 -0.04 3.22 3.12 2gqcA4 GLU 53 H -0.02 0.31 0.02 -0.55 8.60 8.36 2gqcA4 GLU 53 HA 0.04 0.05 0.08 -0.75 4.29 3.70 2gqcA4 GLU 53 HB2 -0.03 0.23 0.11 -0.04 2.09 2.35 2gqcA4 GLU 53 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 2gqcA4 GLU 53 HG2 -0.02 -0.01 0.16 -0.04 2.34 2.42 2gqcA4 GLU 53 HG3 -0.03 -0.01 0.06 -0.04 2.34 2.31 2gqcA4 LEU 54 H 0.01 0.25 -0.42 -0.55 8.37 7.66 2gqcA4 LEU 54 HA 0.05 0.16 0.87 -0.75 4.35 4.69 2gqcA4 LEU 54 HB2 0.00 0.40 0.24 -0.04 1.64 2.25 2gqcA4 LEU 54 HB3 0.03 -0.07 0.09 -0.04 1.64 1.65 2gqcA4 LEU 54 HG -0.37 0.02 -0.04 -0.04 1.64 1.21 2gqcA4 LEU 54 HD13 -0.11 0.01 -0.13 -0.04 0.93 0.65 2gqcA4 LEU 54 HD23 -0.32 -0.01 -0.01 -0.04 0.89 0.51 2gqcA4 TYR 55 H 0.21 0.36 -0.22 -0.55 8.29 8.10 2gqcA4 TYR 55 HA 0.10 -0.04 0.47 -0.75 4.56 4.33 2gqcA4 TYR 55 HB2 0.17 0.23 0.30 -0.04 3.06 3.71 2gqcA4 TYR 55 HB3 0.17 -0.08 0.00 -0.04 2.98 3.03 2gqcA4 TYR 55 HD2 0.08 -0.11 0.04 -0.04 7.15 7.11 2gqcA4 TYR 55 HE2 0.08 -0.04 -0.04 -0.04 6.85 6.81 2gqcA4 ARG 56 H 0.22 0.37 -0.51 -0.55 8.46 7.98 2gqcA4 ARG 56 HA 0.10 0.05 0.34 -0.75 4.34 4.08 2gqcA4 ARG 56 HB2 -0.11 -0.04 0.10 -0.04 1.90 1.81 2gqcA4 ARG 56 HB3 -0.16 -0.05 0.03 -0.04 1.80 1.58 2gqcA4 ARG 56 HG2 0.11 0.26 0.00 -0.04 1.67 2.01 2gqcA4 ARG 56 HG3 0.01 0.20 -0.10 -0.04 1.67 1.73 2gqcA4 ARG 56 HD2 -0.30 -0.05 -0.10 -0.04 3.22 2.73 2gqcA4 ARG 56 HD3 -0.04 -0.09 -0.11 -0.04 3.22 2.94 2gqcA4 ARG 57 H 0.18 0.44 -0.51 -0.55 8.46 8.02 2gqcA4 ARG 57 HA 0.08 0.17 0.82 -0.75 4.34 4.66 2gqcA4 ARG 57 HB2 0.27 -0.02 0.05 -0.04 1.90 2.15 2gqcA4 ARG 57 HB3 0.11 0.04 -0.08 -0.04 1.80 1.83 2gqcA4 ARG 57 HG2 0.12 0.31 0.28 -0.04 1.67 2.34 2gqcA4 ARG 57 HG3 0.36 -0.08 0.10 -0.04 1.67 2.01 2gqcA4 ARG 57 HD2 -0.02 -0.10 -0.12 -0.04 3.22 2.94 2gqcA4 ARG 57 HD3 0.22 -0.05 -0.04 -0.04 3.22 3.31 2gqcA4 TYR 58 H 0.31 0.74 0.30 -0.55 8.29 9.09 2gqcA4 TYR 58 HA 0.03 0.36 0.88 -0.75 4.56 5.08 2gqcA4 TYR 58 HB2 0.06 -0.03 0.13 -0.04 3.06 3.19 2gqcA4 TYR 58 HB3 0.04 -0.01 -0.07 -0.04 2.98 2.89 2gqcA4 TYR 58 HD2 0.03 -0.11 -0.27 -0.04 7.15 6.75 2gqcA4 TYR 58 HE2 0.01 -0.02 -0.05 -0.04 6.85 6.76 2gqcA4 PRO 59 HA 0.04 0.06 0.48 -0.51 4.44 4.52 2gqcA4 PRO 59 HB2 -0.02 0.03 0.16 -0.04 2.28 2.41 2gqcA4 PRO 59 HB3 -0.16 0.05 0.07 -0.04 2.02 1.94 2gqcA4 PRO 59 HG2 0.53 0.03 -0.14 -0.04 2.03 2.40 2gqcA4 PRO 59 HG3 0.19 0.03 0.00 -0.04 2.03 2.21 2gqcA4 PRO 59 HD2 0.25 0.39 -0.21 -0.04 3.68 4.07 2gqcA4 PRO 59 HD3 0.23 0.08 -0.00 -0.04 3.65 3.91 2gqcA4 GLU 60 H 0.08 0.26 -0.11 -0.55 8.60 8.29 2gqcA4 GLU 60 HA -0.00 0.21 0.94 -0.75 4.29 4.68 2gqcA4 GLU 60 HB2 0.03 0.05 0.06 -0.04 2.09 2.19 2gqcA4 GLU 60 HB3 0.06 0.04 0.06 -0.04 1.99 2.10 2gqcA4 GLU 60 HG2 0.02 -0.30 0.09 -0.04 2.34 2.11 2gqcA4 GLU 60 HG3 0.01 0.06 0.11 -0.04 2.34 2.49 2gqcA4 GLY 61 H 0.07 -0.16 -0.57 -0.55 8.43 7.23 2gqcA4 GLY 61 HA2 -0.01 0.90 0.68 -0.51 4.01 5.07 2gqcA4 GLY 61 HA3 -0.00 0.36 0.05 -0.51 4.01 3.91 2gqcA4 ASP 62 H 0.00 -0.12 -1.77 -0.55 8.40 5.96 2gqcA4 ASP 62 HA -0.02 0.09 0.53 -0.75 4.63 4.49 2gqcA4 ASP 62 HB2 0.01 0.20 -0.01 -0.04 2.71 2.87 2gqcA4 ASP 62 HB3 -0.00 -0.10 -0.09 -0.04 2.70 2.46 2gqcA4 PRO 63 HA -0.02 0.09 0.51 -0.51 4.44 4.52 2gqcA4 PRO 63 HB2 -0.01 0.01 0.22 -0.04 2.28 2.46 2gqcA4 PRO 63 HB3 -0.01 -0.00 0.13 -0.04 2.02 2.10 2gqcA4 PRO 63 HG2 -0.01 0.03 0.07 -0.04 2.03 2.08 2gqcA4 PRO 63 HG3 -0.01 -0.00 0.08 -0.04 2.03 2.06 2gqcA4 PRO 63 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 2gqcA4 PRO 63 HD3 -0.02 0.12 0.08 -0.04 3.65 3.79 2gqcA4 GLN 64 H -0.01 0.89 -0.45 -0.55 8.47 8.35 2gqcA4 GLN 64 HA -0.01 0.12 0.80 -0.75 4.36 4.52 2gqcA4 GLN 64 HB2 -0.01 0.04 0.05 -0.04 2.15 2.18 2gqcA4 GLN 64 HB3 -0.00 -0.03 0.00 -0.04 2.02 1.95 2gqcA4 GLN 64 HG2 -0.01 0.01 -0.05 -0.04 2.40 2.31 2gqcA4 GLN 64 HG3 -0.01 -0.08 -0.43 -0.04 2.39 1.84 2gqcA4 GLN 64 HE21 -0.02 0.05 0.03 -0.04 6.97 7.00 2gqcA4 GLN 64 HE22 -0.01 -0.04 0.01 -0.04 7.69 7.61 2gqcA4 ALA 65 H -0.00 0.41 0.11 -0.55 8.40 8.36 2gqcA4 ALA 65 HA -0.00 0.16 0.94 -0.75 4.34 4.69 2gqcA4 ALA 65 HB3 0.01 0.01 0.01 -0.04 1.41 1.40 2gqcA4 THR 66 H 0.01 0.10 0.10 -0.55 8.28 7.94 2gqcA4 THR 66 HA 0.00 -0.11 0.26 -0.75 4.39 3.79 2gqcA4 THR 66 HB 0.02 0.02 -0.08 -0.04 4.32 4.25 2gqcA4 THR 66 HG23 0.02 -0.07 -0.30 -0.04 1.22 0.83 2gqcA4 LEU 67 H -0.00 -0.29 0.21 -0.55 8.37 7.74 2gqcA4 LEU 67 HA -0.02 0.25 0.32 -0.75 4.35 4.14 2gqcA4 LEU 67 HB2 -0.02 -0.19 0.18 -0.04 1.64 1.58 2gqcA4 LEU 67 HB3 -0.03 0.03 0.12 -0.04 1.64 1.71 2gqcA4 LEU 67 HG -0.02 0.15 -0.40 -0.04 1.64 1.33 2gqcA4 LEU 67 HD13 -0.03 -0.03 -0.03 -0.04 0.93 0.80 2gqcA4 LEU 67 HD23 -0.05 0.02 0.11 -0.04 0.89 0.93 2gqcA4 GLU 68 H -0.01 0.14 0.26 -0.55 8.60 8.44 2gqcA4 GLU 68 HA -0.01 0.28 0.93 -0.75 4.29 4.74 2gqcA4 GLU 68 HB2 -0.01 0.03 0.18 -0.04 2.09 2.25 2gqcA4 GLU 68 HB3 -0.01 0.04 0.01 -0.04 1.99 1.99 2gqcA4 GLU 68 HG2 -0.01 -0.08 0.04 -0.04 2.34 2.25 2gqcA4 GLU 68 HG3 -0.01 0.02 -0.10 -0.04 2.34 2.21 2gqcA4 ALA 69 H -0.01 -0.19 0.11 -0.55 8.40 7.76 2gqcA4 ALA 69 HA -0.01 0.26 0.76 -0.75 4.34 4.60 2gqcA4 ALA 69 HB3 -0.00 0.01 0.07 -0.04 1.41 1.45 2gqcA4 ALA 70 H -0.01 0.02 -0.37 -0.55 8.40 7.50 2gqcA4 ALA 70 HA -0.02 0.07 0.17 -0.75 4.34 3.81 2gqcA4 ALA 70 HB3 -0.05 0.06 0.04 -0.04 1.41 1.43