============================================================================= 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 2.857 -5.790 -1.499 -99.200 -91.000 PHE 18 1.000 -2.724 -2.571 2.424 -99.200 -91.000 HIS 29 0.900 2.532 -1.593 -5.485 -99.200 -91.000 TRP 41 1.040 10.017 -1.292 -0.324 -99.200 -91.000 TRP6 41 1.020 12.073 -1.060 0.789 -99.200 -91.000 TYR 55 0.840 -2.095 4.080 -3.693 -99.200 -91.000 TYR 58 0.840 -8.938 9.732 3.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqcA5 MET 1 HA 0.02 -0.02 0.18 -0.75 4.52 3.95 2gqcA5 MET 1 HB2 0.01 -0.01 0.01 -0.04 2.15 2.12 2gqcA5 MET 1 HB3 0.01 -0.01 0.04 -0.04 2.03 2.04 2gqcA5 MET 1 HG2 0.01 -0.03 0.01 -0.04 2.63 2.57 2gqcA5 MET 1 HG3 0.01 0.05 -0.23 -0.04 2.56 2.36 2gqcA5 MET 1 HE3 0.00 0.01 -0.03 -0.04 2.10 2.04 2gqcA5 SER 2 H 0.03 0.23 0.04 -0.55 8.46 8.21 2gqcA5 SER 2 HA 0.03 0.22 0.78 -0.75 4.49 4.76 2gqcA5 SER 2 HB2 0.03 0.03 0.17 -0.04 3.95 4.14 2gqcA5 SER 2 HB3 0.02 -0.00 -0.10 -0.04 3.93 3.81 2gqcA5 ALA 3 H 0.08 0.20 -0.20 -0.55 8.40 7.94 2gqcA5 ALA 3 HA 0.19 0.10 0.45 -0.75 4.34 4.32 2gqcA5 ALA 3 HB3 0.07 0.01 -0.04 -0.04 1.41 1.41 2gqcA5 VAL 4 H 0.16 0.17 -0.10 -0.55 8.24 7.93 2gqcA5 VAL 4 HA 0.22 0.19 0.90 -0.75 4.13 4.69 2gqcA5 VAL 4 HB -0.02 -0.17 -0.18 -0.04 2.12 1.71 2gqcA5 VAL 4 HG13 -0.05 0.05 -0.11 -0.04 0.97 0.82 2gqcA5 VAL 4 HG23 0.05 0.20 -0.25 -0.04 0.95 0.91 2gqcA5 GLN 5 H -0.39 0.19 0.05 -0.55 8.47 7.78 2gqcA5 GLN 5 HA -1.61 0.04 0.43 -0.75 4.36 2.47 2gqcA5 GLN 5 HB2 -2.25 0.01 0.08 -0.04 2.15 -0.05 2gqcA5 GLN 5 HB3 -0.71 0.01 0.12 -0.04 2.02 1.41 2gqcA5 GLN 5 HG2 -1.53 0.01 -0.06 -0.04 2.40 0.77 2gqcA5 GLN 5 HG3 -0.76 -0.03 -0.06 -0.04 2.39 1.50 2gqcA5 GLN 5 HE21 -0.24 0.02 -0.18 -0.04 6.97 6.52 2gqcA5 GLN 5 HE22 -0.29 -0.03 -0.11 -0.04 7.69 7.22 2gqcA5 VAL 6 H -0.50 0.15 0.45 -0.55 8.24 7.80 2gqcA5 VAL 6 HA -0.23 0.14 0.72 -0.75 4.13 4.00 2gqcA5 VAL 6 HB -0.16 0.00 -0.26 -0.04 2.12 1.66 2gqcA5 VAL 6 HG13 -0.15 -0.02 0.10 -0.04 0.97 0.86 2gqcA5 VAL 6 HG23 -0.11 -0.07 -0.13 -0.04 0.95 0.59 2gqcA5 LEU 7 H -0.35 0.26 0.47 -0.55 8.37 8.21 2gqcA5 LEU 7 HA -0.22 0.22 0.95 -0.75 4.35 4.55 2gqcA5 LEU 7 HB2 -0.23 -0.06 0.02 -0.04 1.64 1.32 2gqcA5 LEU 7 HB3 -0.39 -0.02 0.07 -0.04 1.64 1.26 2gqcA5 LEU 7 HG -0.18 0.02 0.07 -0.04 1.64 1.51 2gqcA5 LEU 7 HD13 -0.21 -0.00 -0.12 -0.04 0.93 0.55 2gqcA5 LEU 7 HD23 -0.89 -0.10 0.00 -0.04 0.89 -0.14 2gqcA5 LYS 8 H -0.38 0.32 0.25 -0.55 8.42 8.05 2gqcA5 LYS 8 HA -0.66 -0.06 0.67 -0.75 4.32 3.52 2gqcA5 LYS 8 HB2 -0.14 0.10 0.01 -0.04 1.87 1.80 2gqcA5 LYS 8 HB3 -0.23 0.07 -0.11 -0.04 1.79 1.49 2gqcA5 LYS 8 HG2 -0.11 -0.04 0.07 -0.04 1.46 1.34 2gqcA5 LYS 8 HG3 -0.05 -0.04 -0.11 -0.04 1.46 1.23 2gqcA5 LYS 8 HD2 -0.06 0.00 -0.09 -0.04 1.69 1.50 2gqcA5 LYS 8 HD3 -0.13 0.03 -0.18 -0.04 1.68 1.36 2gqcA5 LYS 8 HE2 -0.17 -0.03 -0.36 -0.04 2.99 2.39 2gqcA5 LYS 8 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.85 2gqcA5 PHE 9 H -0.38 0.68 0.02 -0.55 8.34 8.11 2gqcA5 PHE 9 HA -0.04 0.22 0.95 -0.75 4.62 4.99 2gqcA5 PHE 9 HB2 -0.02 -0.02 0.10 -0.04 3.15 3.16 2gqcA5 PHE 9 HB3 -0.12 -0.02 0.03 -0.04 3.06 2.91 2gqcA5 PHE 9 HD2 -0.13 -0.01 -0.12 -0.04 7.28 6.98 2gqcA5 PHE 9 HE2 -0.21 -0.03 -0.27 -0.04 7.38 6.82 2gqcA5 PHE 9 HZ 0.01 0.09 -0.27 -0.04 7.32 7.10 2gqcA5 PRO 10 HA 0.07 0.06 0.41 -0.51 4.44 4.47 2gqcA5 PRO 10 HB2 0.10 -0.07 0.12 -0.04 2.28 2.38 2gqcA5 PRO 10 HB3 0.07 0.08 0.07 -0.04 2.02 2.19 2gqcA5 PRO 10 HG2 0.13 0.05 0.05 -0.04 2.03 2.22 2gqcA5 PRO 10 HG3 0.07 0.11 0.04 -0.04 2.03 2.21 2gqcA5 PRO 10 HD2 0.14 0.22 0.13 -0.04 3.68 4.13 2gqcA5 PRO 10 HD3 0.04 0.15 -0.21 -0.04 3.65 3.59 2gqcA5 LEU 11 H 0.09 -0.01 0.38 -0.55 8.37 8.29 2gqcA5 LEU 11 HA 0.07 0.14 0.38 -0.75 4.35 4.18 2gqcA5 LEU 11 HB2 0.05 0.08 0.13 -0.04 1.64 1.86 2gqcA5 LEU 11 HB3 0.09 -0.02 0.17 -0.04 1.64 1.84 2gqcA5 LEU 11 HG 0.08 -0.28 0.07 -0.04 1.64 1.46 2gqcA5 LEU 11 HD13 0.04 0.15 -0.20 -0.04 0.93 0.88 2gqcA5 LEU 11 HD23 0.07 0.01 -0.31 -0.04 0.89 0.61 2gqcA5 SER 12 H 0.05 -0.07 -0.59 -0.55 8.46 7.30 2gqcA5 SER 12 HA 0.03 0.17 0.64 -0.75 4.49 4.58 2gqcA5 SER 12 HB2 0.03 -0.04 0.00 -0.04 3.95 3.90 2gqcA5 SER 12 HB3 0.03 0.02 0.11 -0.04 3.93 4.04 2gqcA5 VAL 13 H 0.05 0.47 -0.14 -0.55 8.24 8.08 2gqcA5 VAL 13 HA 0.03 0.27 0.92 -0.75 4.13 4.59 2gqcA5 VAL 13 HB 0.04 -0.01 0.10 -0.04 2.12 2.21 2gqcA5 VAL 13 HG13 0.04 0.02 -0.21 -0.04 0.97 0.77 2gqcA5 VAL 13 HG23 0.07 0.03 -0.18 -0.04 0.95 0.83 2gqcA5 ASP 14 H 0.04 0.21 0.09 -0.55 8.40 8.19 2gqcA5 ASP 14 HA 0.04 0.16 0.61 -0.75 4.63 4.67 2gqcA5 ASP 14 HB2 0.03 0.07 0.15 -0.04 2.71 2.91 2gqcA5 ASP 14 HB3 0.03 0.03 0.23 -0.04 2.70 2.95 2gqcA5 LEU 15 H 0.06 0.84 -0.32 -0.55 8.37 8.41 2gqcA5 LEU 15 HA 0.14 0.05 0.32 -0.75 4.35 4.11 2gqcA5 LEU 15 HB2 0.13 -0.15 -0.06 -0.04 1.64 1.53 2gqcA5 LEU 15 HB3 0.14 0.06 -0.22 -0.04 1.64 1.57 2gqcA5 LEU 15 HG 0.06 0.41 0.13 -0.04 1.64 2.20 2gqcA5 LEU 15 HD13 0.02 -0.07 -0.10 -0.04 0.93 0.74 2gqcA5 LEU 15 HD23 0.06 0.02 -0.20 -0.04 0.89 0.73 2gqcA5 ALA 16 H 0.05 0.15 -0.57 -0.55 8.40 7.48 2gqcA5 ALA 16 HA 0.04 0.02 0.26 -0.75 4.34 3.91 2gqcA5 ALA 16 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 2gqcA5 GLY 17 H 0.08 0.33 -0.49 -0.55 8.43 7.80 2gqcA5 GLY 17 HA2 0.06 0.14 0.51 -0.51 4.01 4.21 2gqcA5 GLY 17 HA3 0.07 0.09 0.30 -0.51 4.01 3.96 2gqcA5 PHE 18 H 0.23 0.31 0.01 -0.55 8.34 8.34 2gqcA5 PHE 18 HA 0.07 0.21 0.78 -0.75 4.62 4.93 2gqcA5 PHE 18 HB2 0.06 0.01 0.11 -0.04 3.15 3.29 2gqcA5 PHE 18 HB3 0.11 -0.03 0.16 -0.04 3.06 3.26 2gqcA5 PHE 18 HD2 0.05 -0.04 0.17 -0.04 7.28 7.42 2gqcA5 PHE 18 HE2 0.03 -0.00 0.04 -0.04 7.38 7.41 2gqcA5 PHE 18 HZ 0.01 0.07 0.06 -0.04 7.32 7.41 2gqcA5 VAL 19 H 0.22 0.70 0.21 -0.55 8.24 8.82 2gqcA5 VAL 19 HA 0.25 0.05 0.33 -0.75 4.13 4.00 2gqcA5 VAL 19 HB 0.06 -0.04 0.03 -0.04 2.12 2.14 2gqcA5 VAL 19 HG13 0.00 0.00 -0.36 -0.04 0.97 0.57 2gqcA5 VAL 19 HG23 -0.62 0.01 -0.08 -0.04 0.95 0.21 2gqcA5 GLY 20 H 0.11 0.14 -0.43 -0.55 8.43 7.71 2gqcA5 GLY 20 HA2 0.05 0.04 0.45 -0.51 4.01 4.05 2gqcA5 GLY 20 HA3 0.07 0.33 0.25 -0.51 4.01 4.14 2gqcA5 LEU 21 H 0.20 0.03 -0.70 -0.55 8.37 7.35 2gqcA5 LEU 21 HA 0.11 0.04 0.20 -0.75 4.35 3.95 2gqcA5 LEU 21 HB2 0.22 0.44 0.41 -0.04 1.64 2.66 2gqcA5 LEU 21 HB3 0.52 0.05 0.26 -0.04 1.64 2.42 2gqcA5 LEU 21 HG 0.10 -0.04 0.05 -0.04 1.64 1.71 2gqcA5 LEU 21 HD13 -0.01 0.01 0.08 -0.04 0.93 0.97 2gqcA5 LEU 21 HD23 0.28 -0.01 -0.32 -0.04 0.89 0.80 2gqcA5 LEU 22 H 0.21 0.46 -0.13 -0.55 8.37 8.35 2gqcA5 LEU 22 HA 0.03 0.18 0.65 -0.75 4.35 4.46 2gqcA5 LEU 22 HB2 0.36 -0.06 0.03 -0.04 1.64 1.93 2gqcA5 LEU 22 HB3 0.36 0.04 0.02 -0.04 1.64 2.02 2gqcA5 LEU 22 HG -0.03 -0.06 -0.10 -0.04 1.64 1.41 2gqcA5 LEU 22 HD13 -0.25 0.09 -0.05 -0.04 0.93 0.69 2gqcA5 LEU 22 HD23 0.26 -0.01 -0.06 -0.04 0.89 1.05 2gqcA5 ARG 23 H 0.15 0.32 -0.28 -0.55 8.46 8.10 2gqcA5 ARG 23 HA 0.12 -0.04 0.55 -0.75 4.34 4.21 2gqcA5 ARG 23 HB2 0.09 0.50 0.28 -0.04 1.90 2.73 2gqcA5 ARG 23 HB3 0.05 0.11 0.10 -0.04 1.80 2.03 2gqcA5 ARG 23 HG2 0.03 -0.04 0.08 -0.04 1.67 1.69 2gqcA5 ARG 23 HG3 0.01 -0.06 -0.02 -0.04 1.67 1.56 2gqcA5 ARG 23 HD2 0.01 0.02 -0.11 -0.04 3.22 3.10 2gqcA5 ARG 23 HD3 0.01 0.02 -0.09 -0.04 3.22 3.12 2gqcA5 ARG 24 H 0.06 0.34 -0.57 -0.55 8.46 7.74 2gqcA5 ARG 24 HA 0.01 0.03 0.35 -0.75 4.34 3.98 2gqcA5 ARG 24 HB2 0.03 0.36 0.12 -0.04 1.90 2.37 2gqcA5 ARG 24 HB3 0.01 -0.07 0.01 -0.04 1.80 1.71 2gqcA5 ARG 24 HG2 0.02 -0.08 -0.03 -0.04 1.67 1.54 2gqcA5 ARG 24 HG3 0.04 0.20 -0.04 -0.04 1.67 1.83 2gqcA5 ARG 24 HD2 0.05 -0.04 -0.34 -0.04 3.22 2.85 2gqcA5 ARG 24 HD3 0.03 -0.03 -0.05 -0.04 3.22 3.12 2gqcA5 LEU 25 H -0.03 0.12 -0.54 -0.55 8.37 7.38 2gqcA5 LEU 25 HA -0.10 0.13 0.52 -0.75 4.35 4.15 2gqcA5 LEU 25 HB2 -0.37 0.04 0.25 -0.04 1.64 1.52 2gqcA5 LEU 25 HB3 -0.46 -0.04 0.03 -0.04 1.64 1.12 2gqcA5 LEU 25 HG -0.11 0.15 0.02 -0.04 1.64 1.66 2gqcA5 LEU 25 HD13 -0.49 -0.00 0.03 -0.04 0.93 0.43 2gqcA5 LEU 25 HD23 -0.16 -0.02 -0.19 -0.04 0.89 0.49 2gqcA5 ASN 26 H -0.03 0.02 0.10 -0.55 8.53 8.08 2gqcA5 ASN 26 HA -0.01 0.10 0.20 -0.75 4.76 4.29 2gqcA5 ASN 26 HB2 0.01 -0.04 0.15 -0.04 2.88 2.95 2gqcA5 ASN 26 HB3 -0.02 0.33 0.18 -0.04 2.79 3.25 2gqcA5 ASN 26 HD21 -0.09 0.07 -0.45 -0.04 7.03 6.52 2gqcA5 ASN 26 HD22 0.15 -0.05 -0.13 -0.04 7.74 7.67 2gqcA5 VAL 27 H 0.04 0.05 0.22 -0.55 8.24 8.00 2gqcA5 VAL 27 HA -0.07 -0.05 0.29 -0.75 4.13 3.55 2gqcA5 VAL 27 HB 0.00 -0.02 0.17 -0.04 2.12 2.24 2gqcA5 VAL 27 HG13 -0.05 0.01 -0.13 -0.04 0.97 0.75 2gqcA5 VAL 27 HG23 -0.34 -0.02 0.04 -0.04 0.95 0.59 2gqcA5 PRO 28 HA -0.02 0.18 0.55 -0.51 4.44 4.64 2gqcA5 PRO 28 HB2 0.08 0.01 0.15 -0.04 2.28 2.48 2gqcA5 PRO 28 HB3 0.07 0.07 -0.02 -0.04 2.02 2.11 2gqcA5 PRO 28 HG2 0.23 -0.01 -0.17 -0.04 2.03 2.04 2gqcA5 PRO 28 HG3 0.28 0.02 -0.07 -0.04 2.03 2.22 2gqcA5 PRO 28 HD2 0.42 0.01 0.01 -0.04 3.68 4.08 2gqcA5 PRO 28 HD3 0.17 0.02 -0.28 -0.04 3.65 3.52 2gqcA5 HIS 29 H -0.48 0.14 -0.49 -0.55 8.41 7.04 2gqcA5 HIS 29 HA 0.08 0.29 0.50 -0.75 4.63 4.74 2gqcA5 HIS 29 HB2 0.14 -0.07 -0.17 -0.04 3.26 3.12 2gqcA5 HIS 29 HB3 0.11 -0.00 -0.24 -0.04 3.20 3.03 2gqcA5 HIS 29 HD2 0.24 -0.01 -0.59 -0.04 6.97 6.56 2gqcA5 HIS 29 HE1 0.16 -0.01 -0.21 -0.04 7.75 7.65 2gqcA5 ARG 30 H 0.24 0.38 0.18 -0.55 8.46 8.70 2gqcA5 ARG 30 HA 0.08 0.15 0.85 -0.75 4.34 4.67 2gqcA5 ARG 30 HB2 -0.03 0.07 0.12 -0.04 1.90 2.01 2gqcA5 ARG 30 HB3 0.03 0.02 0.26 -0.04 1.80 2.07 2gqcA5 ARG 30 HG2 -0.28 -0.03 -0.47 -0.04 1.67 0.85 2gqcA5 ARG 30 HG3 -0.18 0.04 -0.02 -0.04 1.67 1.46 2gqcA5 ARG 30 HD2 -1.03 -0.06 -0.09 -0.04 3.22 2.00 2gqcA5 ARG 30 HD3 -0.77 -0.02 -0.11 -0.04 3.22 2.28 2gqcA5 VAL 31 H 0.13 0.23 0.17 -0.55 8.24 8.21 2gqcA5 VAL 31 HA 0.42 0.33 0.95 -0.75 4.13 5.09 2gqcA5 VAL 31 HB 0.11 0.02 0.13 -0.04 2.12 2.34 2gqcA5 VAL 31 HG13 0.18 -0.03 -0.14 -0.04 0.97 0.94 2gqcA5 VAL 31 HG23 0.35 -0.00 -0.18 -0.04 0.95 1.07 2gqcA5 SER 32 H 0.33 0.76 0.35 -0.55 8.46 9.36 2gqcA5 SER 32 HA 0.06 0.10 0.58 -0.75 4.49 4.48 2gqcA5 SER 32 HB2 -0.02 -0.01 -0.07 -0.04 3.95 3.80 2gqcA5 SER 32 HB3 -0.05 -0.00 -0.03 -0.04 3.93 3.81 2gqcA5 GLU 33 H 0.09 0.21 0.10 -0.55 8.60 8.45 2gqcA5 GLU 33 HA 0.15 0.10 0.56 -0.75 4.29 4.34 2gqcA5 GLU 33 HB2 0.07 0.03 0.18 -0.04 2.09 2.33 2gqcA5 GLU 33 HB3 0.07 0.00 -0.08 -0.04 1.99 1.95 2gqcA5 GLU 33 HG2 0.09 -0.04 -0.08 -0.04 2.34 2.28 2gqcA5 GLU 33 HG3 0.08 -0.05 0.02 -0.04 2.34 2.35 2gqcA5 GLU 34 H 0.15 0.49 0.46 -0.55 8.60 9.16 2gqcA5 GLU 34 HA 0.13 0.12 0.85 -0.75 4.29 4.64 2gqcA5 GLU 34 HB2 0.46 0.02 -0.13 -0.04 2.09 2.39 2gqcA5 GLU 34 HB3 0.21 0.06 0.13 -0.04 1.99 2.35 2gqcA5 GLU 34 HG2 -0.09 -0.01 -0.07 -0.04 2.34 2.13 2gqcA5 GLU 34 HG3 -0.03 0.00 -0.28 -0.04 2.34 2.00 2gqcA5 SER 35 H 0.06 0.23 0.15 -0.55 8.46 8.35 2gqcA5 SER 35 HA 0.02 0.06 0.32 -0.75 4.49 4.13 2gqcA5 SER 35 HB2 -0.02 -0.02 -0.18 -0.04 3.95 3.69 2gqcA5 SER 35 HB3 -0.02 0.20 -0.07 -0.04 3.93 4.00 2gqcA5 GLY 36 H 0.05 0.06 -0.76 -0.55 8.43 7.23 2gqcA5 GLY 36 HA2 0.04 0.01 0.15 -0.51 4.01 3.69 2gqcA5 GLY 36 HA3 0.03 0.19 0.57 -0.51 4.01 4.29 2gqcA5 GLN 37 H 0.04 0.45 -0.25 -0.55 8.47 8.16 2gqcA5 GLN 37 HA 0.06 -0.03 0.60 -0.75 4.36 4.24 2gqcA5 GLN 37 HB2 0.01 0.15 -0.15 -0.04 2.15 2.12 2gqcA5 GLN 37 HB3 0.05 -0.23 0.13 -0.04 2.02 1.93 2gqcA5 GLN 37 HG2 0.02 0.07 -0.42 -0.04 2.40 2.03 2gqcA5 GLN 37 HG3 -0.00 0.12 -0.19 -0.04 2.39 2.28 2gqcA5 GLN 37 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.86 2gqcA5 GLN 37 HE22 -0.02 0.05 -0.09 -0.04 7.69 7.59 2gqcA5 GLN 38 H 0.15 -0.00 0.14 -0.55 8.47 8.21 2gqcA5 GLN 38 HA 0.21 0.05 0.65 -0.75 4.36 4.51 2gqcA5 GLN 38 HB2 0.55 0.20 0.14 -0.04 2.15 3.00 2gqcA5 GLN 38 HB3 0.40 0.02 -0.01 -0.04 2.02 2.39 2gqcA5 GLN 38 HG2 0.10 0.02 0.01 -0.04 2.40 2.49 2gqcA5 GLN 38 HG3 0.11 -0.13 0.11 -0.04 2.39 2.44 2gqcA5 GLN 38 HE21 -0.04 0.02 0.00 -0.04 6.97 6.91 2gqcA5 GLN 38 HE22 0.00 0.00 0.01 -0.04 7.69 7.66 2gqcA5 VAL 39 H 0.31 0.28 0.16 -0.55 8.24 8.44 2gqcA5 VAL 39 HA -0.30 0.05 1.19 -0.75 4.13 4.30 2gqcA5 VAL 39 HB 0.32 0.22 0.26 -0.04 2.12 2.89 2gqcA5 VAL 39 HG13 -0.43 0.07 -0.04 -0.04 0.97 0.53 2gqcA5 VAL 39 HG23 -0.03 0.00 -0.40 -0.04 0.95 0.48 2gqcA5 LEU 40 H -0.42 0.78 0.12 -0.55 8.37 8.30 2gqcA5 LEU 40 HA 0.23 0.64 0.95 -0.75 4.35 5.42 2gqcA5 LEU 40 HB2 -1.21 -0.03 -0.27 -0.04 1.64 0.09 2gqcA5 LEU 40 HB3 -0.69 -0.14 -0.15 -0.04 1.64 0.62 2gqcA5 LEU 40 HG -0.56 0.06 -0.21 -0.04 1.64 0.88 2gqcA5 LEU 40 HD13 -0.55 0.00 -0.17 -0.04 0.93 0.18 2gqcA5 LEU 40 HD23 -0.11 0.01 -0.43 -0.04 0.89 0.31 2gqcA5 TRP 41 H 0.46 0.57 0.24 -0.55 7.97 8.69 2gqcA5 TRP 41 HA -0.08 0.24 1.06 -0.75 4.62 5.10 2gqcA5 TRP 41 HB2 -0.00 0.03 0.09 -0.04 3.23 3.30 2gqcA5 TRP 41 HB3 -0.03 -0.10 -0.55 -0.04 3.23 2.51 2gqcA5 TRP 41 HD1 -0.04 0.01 -0.37 -0.04 7.22 6.78 2gqcA5 TRP 41 HE1 -0.02 0.08 -0.22 -0.04 10.20 9.99 2gqcA5 TRP 41 HE3 -0.02 0.20 -0.36 -0.04 7.59 7.37 2gqcA5 TRP 41 HZ2 -0.01 -0.02 -0.12 -0.04 7.44 7.25 2gqcA5 TRP 41 HZ3 -0.01 0.05 -0.00 -0.04 7.13 7.12 2gqcA5 TRP 41 HH2 -0.01 0.00 -0.05 -0.04 7.19 7.10 2gqcA5 VAL 42 H 0.03 0.11 0.09 -0.55 8.24 7.92 2gqcA5 VAL 42 HA 0.10 0.43 0.49 -0.75 4.13 4.40 2gqcA5 VAL 42 HB 0.04 0.01 0.19 -0.04 2.12 2.32 2gqcA5 VAL 42 HG13 0.15 0.01 0.00 -0.04 0.97 1.10 2gqcA5 VAL 42 HG23 0.02 -0.03 -0.16 -0.04 0.95 0.74 2gqcA5 PRO 43 HA -0.03 0.21 0.57 -0.51 4.44 4.68 2gqcA5 PRO 43 HB2 -0.05 -0.36 -0.07 -0.04 2.28 1.76 2gqcA5 PRO 43 HB3 -0.07 0.11 -0.08 -0.04 2.02 1.94 2gqcA5 PRO 43 HG2 -0.03 0.09 -0.31 -0.04 2.03 1.74 2gqcA5 PRO 43 HG3 -0.08 0.07 -0.01 -0.04 2.03 1.97 2gqcA5 PRO 43 HD2 0.05 -0.30 0.18 -0.04 3.68 3.58 2gqcA5 PRO 43 HD3 -0.03 -0.08 0.28 -0.04 3.65 3.78 2gqcA5 ASP 44 H -0.02 -0.15 -0.03 -0.55 8.40 7.65 2gqcA5 ASP 44 HA 0.01 0.33 0.72 -0.75 4.63 4.93 2gqcA5 ASP 44 HB2 -0.01 -0.24 0.14 -0.04 2.71 2.56 2gqcA5 ASP 44 HB3 -0.00 0.05 0.01 -0.04 2.70 2.71 2gqcA5 GLU 45 H -0.02 -0.11 0.09 -0.55 8.60 8.01 2gqcA5 GLU 45 HA -0.03 0.26 0.60 -0.75 4.29 4.37 2gqcA5 GLU 45 HB2 -0.01 0.23 -0.07 -0.04 2.09 2.20 2gqcA5 GLU 45 HB3 -0.02 -0.12 0.10 -0.04 1.99 1.91 2gqcA5 GLU 45 HG2 -0.03 -0.01 -0.23 -0.04 2.34 2.03 2gqcA5 GLU 45 HG3 -0.02 0.09 0.02 -0.04 2.34 2.38 2gqcA5 ARG 46 H -0.02 0.23 0.19 -0.55 8.46 8.31 2gqcA5 ARG 46 HA -0.03 0.18 0.47 -0.75 4.34 4.20 2gqcA5 ARG 46 HB2 -0.03 0.08 0.09 -0.04 1.90 2.01 2gqcA5 ARG 46 HB3 -0.02 0.08 0.16 -0.04 1.80 1.97 2gqcA5 ARG 46 HG2 -0.03 -0.18 0.10 -0.04 1.67 1.52 2gqcA5 ARG 46 HG3 -0.02 0.11 0.02 -0.04 1.67 1.74 2gqcA5 ARG 46 HD2 -0.02 -0.16 0.17 -0.04 3.22 3.17 2gqcA5 ARG 46 HD3 -0.01 0.08 0.06 -0.04 3.22 3.31 2gqcA5 LEU 47 H -0.03 0.00 -0.06 -0.55 8.37 7.74 2gqcA5 LEU 47 HA -0.05 0.17 0.55 -0.75 4.35 4.26 2gqcA5 LEU 47 HB2 -0.05 0.09 0.07 -0.04 1.64 1.71 2gqcA5 LEU 47 HB3 -0.03 0.10 0.06 -0.04 1.64 1.72 2gqcA5 LEU 47 HG -0.02 0.18 -0.00 -0.04 1.64 1.75 2gqcA5 LEU 47 HD13 -0.02 -0.02 0.08 -0.04 0.93 0.93 2gqcA5 LEU 47 HD23 -0.04 0.06 -0.23 -0.04 0.89 0.64 2gqcA5 ALA 48 H -0.05 0.07 -0.56 -0.55 8.40 7.31 2gqcA5 ALA 48 HA -0.08 0.04 0.42 -0.75 4.34 3.96 2gqcA5 ALA 48 HB3 -0.07 0.05 -0.01 -0.04 1.41 1.34 2gqcA5 GLU 49 H -0.06 0.32 -0.29 -0.55 8.60 8.02 2gqcA5 GLU 49 HA -0.06 0.11 0.34 -0.75 4.29 3.94 2gqcA5 GLU 49 HB2 -0.05 0.14 0.17 -0.04 2.09 2.31 2gqcA5 GLU 49 HB3 -0.05 0.01 0.05 -0.04 1.99 1.96 2gqcA5 GLU 49 HG2 -0.05 0.01 0.08 -0.04 2.34 2.34 2gqcA5 GLU 49 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 2gqcA5 GLN 50 H -0.07 0.12 -0.28 -0.55 8.47 7.70 2gqcA5 GLN 50 HA -0.09 0.03 0.23 -0.75 4.36 3.77 2gqcA5 GLN 50 HB2 -0.10 0.02 0.10 -0.04 2.15 2.13 2gqcA5 GLN 50 HB3 -0.07 0.01 0.15 -0.04 2.02 2.06 2gqcA5 GLN 50 HG2 -0.06 -0.10 0.04 -0.04 2.40 2.24 2gqcA5 GLN 50 HG3 -0.09 0.21 -0.18 -0.04 2.39 2.28 2gqcA5 GLN 50 HE21 -0.08 -0.01 -0.51 -0.04 6.97 6.34 2gqcA5 GLN 50 HE22 0.01 0.03 -0.06 -0.04 7.69 7.63 2gqcA5 VAL 51 H -0.11 0.36 -0.57 -0.55 8.24 7.38 2gqcA5 VAL 51 HA -0.34 0.07 0.28 -0.75 4.13 3.39 2gqcA5 VAL 51 HB -0.15 0.13 0.05 -0.04 2.12 2.12 2gqcA5 VAL 51 HG13 -0.17 0.03 -0.09 -0.04 0.97 0.70 2gqcA5 VAL 51 HG23 -0.33 0.00 -0.12 -0.04 0.95 0.47 2gqcA5 ARG 52 H -0.09 0.40 -0.06 -0.55 8.46 8.16 2gqcA5 ARG 52 HA 0.05 0.09 0.48 -0.75 4.34 4.20 2gqcA5 ARG 52 HB2 0.11 -0.03 0.08 -0.04 1.90 2.02 2gqcA5 ARG 52 HB3 -0.08 -0.03 0.01 -0.04 1.80 1.66 2gqcA5 ARG 52 HG2 -0.03 0.06 0.16 -0.04 1.67 1.82 2gqcA5 ARG 52 HG3 0.05 0.01 -0.12 -0.04 1.67 1.57 2gqcA5 ARG 52 HD2 0.02 -0.06 0.05 -0.04 3.22 3.19 2gqcA5 ARG 52 HD3 -0.08 0.15 -0.07 -0.04 3.22 3.19 2gqcA5 GLU 53 H -0.01 0.53 -0.05 -0.55 8.60 8.53 2gqcA5 GLU 53 HA 0.06 0.08 0.35 -0.75 4.29 4.03 2gqcA5 GLU 53 HB2 -0.04 -0.01 0.12 -0.04 2.09 2.13 2gqcA5 GLU 53 HB3 -0.00 -0.02 -0.02 -0.04 1.99 1.91 2gqcA5 GLU 53 HG2 -0.02 0.13 0.16 -0.04 2.34 2.57 2gqcA5 GLU 53 HG3 -0.02 -0.05 0.00 -0.04 2.34 2.23 2gqcA5 LEU 54 H -0.01 0.42 -0.05 -0.55 8.37 8.19 2gqcA5 LEU 54 HA 0.14 -0.02 0.20 -0.75 4.35 3.92 2gqcA5 LEU 54 HB2 -0.01 0.39 0.24 -0.04 1.64 2.22 2gqcA5 LEU 54 HB3 0.08 -0.05 0.12 -0.04 1.64 1.75 2gqcA5 LEU 54 HG -0.68 -0.01 0.00 -0.04 1.64 0.91 2gqcA5 LEU 54 HD13 -0.19 0.04 0.10 -0.04 0.93 0.85 2gqcA5 LEU 54 HD23 -0.32 0.00 0.02 -0.04 0.89 0.55 2gqcA5 TYR 55 H 0.21 0.35 -0.42 -0.55 8.29 7.88 2gqcA5 TYR 55 HA 0.10 -0.03 0.47 -0.75 4.56 4.35 2gqcA5 TYR 55 HB2 0.12 0.29 0.22 -0.04 3.06 3.64 2gqcA5 TYR 55 HB3 0.16 -0.06 -0.03 -0.04 2.98 3.01 2gqcA5 TYR 55 HD2 0.08 -0.10 -0.00 -0.04 7.15 7.09 2gqcA5 TYR 55 HE2 0.10 -0.03 -0.02 -0.04 6.85 6.86 2gqcA5 ARG 56 H 0.25 0.46 -0.32 -0.55 8.46 8.30 2gqcA5 ARG 56 HA 0.12 0.05 0.46 -0.75 4.34 4.21 2gqcA5 ARG 56 HB2 -0.17 -0.07 0.16 -0.04 1.90 1.78 2gqcA5 ARG 56 HB3 -0.00 -0.06 0.12 -0.04 1.80 1.81 2gqcA5 ARG 56 HG2 0.13 0.46 0.38 -0.04 1.67 2.59 2gqcA5 ARG 56 HG3 0.01 0.01 -0.01 -0.04 1.67 1.64 2gqcA5 ARG 56 HD2 -0.39 -0.05 0.02 -0.04 3.22 2.76 2gqcA5 ARG 56 HD3 -0.10 -0.03 -0.00 -0.04 3.22 3.04 2gqcA5 ARG 57 H 0.18 0.16 -0.37 -0.55 8.46 7.88 2gqcA5 ARG 57 HA 0.05 0.24 1.00 -0.75 4.34 4.87 2gqcA5 ARG 57 HB2 0.12 -0.03 0.02 -0.04 1.90 1.98 2gqcA5 ARG 57 HB3 0.07 0.08 -0.17 -0.04 1.80 1.74 2gqcA5 ARG 57 HG2 0.20 0.36 -0.21 -0.04 1.67 1.97 2gqcA5 ARG 57 HG3 0.49 -0.07 -0.23 -0.04 1.67 1.82 2gqcA5 ARG 57 HD2 0.06 0.04 -0.09 -0.04 3.22 3.19 2gqcA5 ARG 57 HD3 0.08 -0.15 -0.16 -0.04 3.22 2.95 2gqcA5 TYR 58 H 0.32 0.47 0.30 -0.55 8.29 8.83 2gqcA5 TYR 58 HA 0.03 0.32 0.92 -0.75 4.56 5.08 2gqcA5 TYR 58 HB2 0.06 -0.06 0.21 -0.04 3.06 3.23 2gqcA5 TYR 58 HB3 0.04 0.01 -0.01 -0.04 2.98 2.98 2gqcA5 TYR 58 HD2 0.03 -0.09 -0.25 -0.04 7.15 6.78 2gqcA5 TYR 58 HE2 0.01 -0.01 -0.08 -0.04 6.85 6.73 2gqcA5 PRO 59 HA 0.08 0.04 0.48 -0.51 4.44 4.53 2gqcA5 PRO 59 HB2 0.10 0.06 0.14 -0.04 2.28 2.54 2gqcA5 PRO 59 HB3 0.00 0.05 0.06 -0.04 2.02 2.09 2gqcA5 PRO 59 HG2 0.42 -0.02 -0.23 -0.04 2.03 2.16 2gqcA5 PRO 59 HG3 0.20 0.04 0.02 -0.04 2.03 2.25 2gqcA5 PRO 59 HD2 0.25 0.00 0.12 -0.04 3.68 4.01 2gqcA5 PRO 59 HD3 0.21 0.08 0.03 -0.04 3.65 3.93 2gqcA5 GLU 60 H 0.09 0.29 -0.18 -0.55 8.60 8.25 2gqcA5 GLU 60 HA 0.00 0.19 0.85 -0.75 4.29 4.58 2gqcA5 GLU 60 HB2 0.06 0.68 0.26 -0.04 2.09 3.05 2gqcA5 GLU 60 HB3 0.03 -0.11 -0.06 -0.04 1.99 1.82 2gqcA5 GLU 60 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.29 2gqcA5 GLU 60 HG3 0.04 0.04 0.04 -0.04 2.34 2.41 2gqcA5 GLY 61 H 0.06 -0.02 -0.56 -0.55 8.43 7.37 2gqcA5 GLY 61 HA2 -0.02 -0.53 0.61 -0.51 4.01 3.56 2gqcA5 GLY 61 HA3 -0.03 0.49 0.14 -0.51 4.01 4.10 2gqcA5 ASP 62 H 0.01 -0.12 -1.62 -0.55 8.40 6.12 2gqcA5 ASP 62 HA -0.01 0.11 0.45 -0.75 4.63 4.43 2gqcA5 ASP 62 HB2 0.02 0.28 0.05 -0.04 2.71 3.02 2gqcA5 ASP 62 HB3 0.00 -0.16 0.03 -0.04 2.70 2.53 2gqcA5 PRO 63 HA -0.02 0.09 0.38 -0.51 4.44 4.39 2gqcA5 PRO 63 HB2 -0.01 0.03 -0.07 -0.04 2.28 2.20 2gqcA5 PRO 63 HB3 -0.01 0.01 0.10 -0.04 2.02 2.08 2gqcA5 PRO 63 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 2gqcA5 PRO 63 HG3 -0.01 0.02 0.06 -0.04 2.03 2.07 2gqcA5 PRO 63 HD2 -0.00 0.08 0.22 -0.04 3.68 3.94 2gqcA5 PRO 63 HD3 -0.02 0.16 0.11 -0.04 3.65 3.86 2gqcA5 GLN 64 H -0.00 -0.09 -0.86 -0.55 8.47 6.97 2gqcA5 GLN 64 HA -0.00 0.04 0.52 -0.75 4.36 4.16 2gqcA5 GLN 64 HB2 -0.00 0.00 0.11 -0.04 2.15 2.22 2gqcA5 GLN 64 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.99 2gqcA5 GLN 64 HG2 -0.00 -0.02 0.01 -0.04 2.40 2.35 2gqcA5 GLN 64 HG3 0.00 -0.08 0.01 -0.04 2.39 2.27 2gqcA5 GLN 64 HE21 -0.00 0.04 0.05 -0.04 6.97 7.01 2gqcA5 GLN 64 HE22 0.00 -0.06 0.02 -0.04 7.69 7.62 2gqcA5 ALA 65 H -0.01 0.30 -0.14 -0.55 8.40 8.01 2gqcA5 ALA 65 HA -0.00 0.19 0.87 -0.75 4.34 4.63 2gqcA5 ALA 65 HB3 0.00 -0.00 -0.04 -0.04 1.41 1.33 2gqcA5 THR 66 H 0.00 0.22 0.14 -0.55 8.28 8.09 2gqcA5 THR 66 HA -0.00 -0.00 0.05 -0.75 4.39 3.68 2gqcA5 THR 66 HB 0.01 -0.00 -0.16 -0.04 4.32 4.13 2gqcA5 THR 66 HG23 -0.00 -0.06 -0.24 -0.04 1.22 0.87 2gqcA5 LEU 67 H -0.01 0.10 -0.10 -0.55 8.37 7.81 2gqcA5 LEU 67 HA -0.04 0.14 0.49 -0.75 4.35 4.18 2gqcA5 LEU 67 HB2 -0.04 0.17 -0.13 -0.04 1.64 1.59 2gqcA5 LEU 67 HB3 -0.04 -0.28 0.36 -0.04 1.64 1.64 2gqcA5 LEU 67 HG -0.07 0.03 0.03 -0.04 1.64 1.59 2gqcA5 LEU 67 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.84 2gqcA5 LEU 67 HD23 -0.14 -0.04 0.19 -0.04 0.89 0.87 2gqcA5 GLU 68 H -0.03 0.26 0.33 -0.55 8.60 8.62 2gqcA5 GLU 68 HA -0.03 0.14 0.51 -0.75 4.29 4.15 2gqcA5 GLU 68 HB2 -0.02 -0.01 0.18 -0.04 2.09 2.19 2gqcA5 GLU 68 HB3 -0.03 -0.02 0.12 -0.04 1.99 2.02 2gqcA5 GLU 68 HG2 -0.02 0.05 -0.19 -0.04 2.34 2.14 2gqcA5 GLU 68 HG3 -0.02 -0.04 0.03 -0.04 2.34 2.27 2gqcA5 ALA 69 H -0.02 0.52 -0.50 -0.55 8.40 7.86 2gqcA5 ALA 69 HA -0.02 0.12 0.71 -0.75 4.34 4.40 2gqcA5 ALA 69 HB3 -0.01 -0.02 0.06 -0.04 1.41 1.40 2gqcA5 ALA 70 H -0.03 0.22 -0.53 -0.55 8.40 7.51 2gqcA5 ALA 70 HA -0.05 0.03 0.07 -0.75 4.34 3.64 2gqcA5 ALA 70 HB3 -0.07 0.06 0.08 -0.04 1.41 1.44