============================================================================= 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 2.961 -5.895 -1.442 -99.200 -91.000 PHE 18 1.000 -2.491 -2.946 2.629 -99.200 -91.000 HIS 29 0.900 2.426 -1.856 -5.655 -99.200 -91.000 TRP 41 1.040 9.735 -1.184 -0.649 -99.200 -91.000 TRP6 41 1.020 11.752 -0.880 0.506 -99.200 -91.000 TYR 55 0.840 -1.979 4.847 -2.781 -99.200 -91.000 TYR 58 0.840 -9.146 9.446 4.036 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqcA10 MET 1 HA 0.04 -0.10 0.16 -0.75 4.52 3.87 2gqcA10 MET 1 HB2 0.01 0.04 -0.04 -0.04 2.15 2.12 2gqcA10 MET 1 HB3 0.02 -0.07 0.01 -0.04 2.03 1.95 2gqcA10 MET 1 HG2 0.02 -0.03 0.03 -0.04 2.63 2.61 2gqcA10 MET 1 HG3 0.01 0.02 0.02 -0.04 2.56 2.58 2gqcA10 MET 1 HE3 0.01 -0.00 0.00 -0.04 2.10 2.07 2gqcA10 SER 2 H 0.04 0.04 0.06 -0.55 8.46 8.05 2gqcA10 SER 2 HA 0.05 0.04 0.24 -0.75 4.49 4.06 2gqcA10 SER 2 HB2 0.04 0.03 0.19 -0.04 3.95 4.17 2gqcA10 SER 2 HB3 0.03 -0.09 0.01 -0.04 3.93 3.84 2gqcA10 ALA 3 H 0.09 -0.03 -0.68 -0.55 8.40 7.23 2gqcA10 ALA 3 HA 0.19 0.07 0.09 -0.75 4.34 3.93 2gqcA10 ALA 3 HB3 0.07 0.04 -0.06 -0.04 1.41 1.42 2gqcA10 VAL 4 H 0.15 0.15 -0.16 -0.55 8.24 7.84 2gqcA10 VAL 4 HA 0.35 0.21 0.81 -0.75 4.13 4.74 2gqcA10 VAL 4 HB 0.01 -0.17 -0.21 -0.04 2.12 1.70 2gqcA10 VAL 4 HG13 -0.01 0.07 -0.06 -0.04 0.97 0.93 2gqcA10 VAL 4 HG23 0.07 0.17 -0.15 -0.04 0.95 1.00 2gqcA10 GLN 5 H -0.22 0.18 0.08 -0.55 8.47 7.97 2gqcA10 GLN 5 HA -1.51 0.06 0.36 -0.75 4.36 2.52 2gqcA10 GLN 5 HB2 -1.90 0.02 0.10 -0.04 2.15 0.33 2gqcA10 GLN 5 HB3 -0.63 0.01 0.12 -0.04 2.02 1.48 2gqcA10 GLN 5 HG2 -1.73 -0.00 -0.11 -0.04 2.40 0.51 2gqcA10 GLN 5 HG3 -0.72 -0.02 -0.06 -0.04 2.39 1.55 2gqcA10 GLN 5 HE21 -0.78 0.04 -0.03 -0.04 6.97 6.16 2gqcA10 GLN 5 HE22 -0.39 -0.01 -0.40 -0.04 7.69 6.85 2gqcA10 VAL 6 H -0.48 0.14 0.47 -0.55 8.24 7.82 2gqcA10 VAL 6 HA -0.23 0.13 0.55 -0.75 4.13 3.82 2gqcA10 VAL 6 HB -0.16 -0.01 -0.23 -0.04 2.12 1.69 2gqcA10 VAL 6 HG13 -0.16 -0.04 0.03 -0.04 0.97 0.76 2gqcA10 VAL 6 HG23 -0.12 -0.06 -0.03 -0.04 0.95 0.69 2gqcA10 LEU 7 H -0.39 0.18 0.45 -0.55 8.37 8.07 2gqcA10 LEU 7 HA -0.23 0.24 0.98 -0.75 4.35 4.58 2gqcA10 LEU 7 HB2 -0.24 -0.08 -0.01 -0.04 1.64 1.27 2gqcA10 LEU 7 HB3 -0.40 -0.03 0.07 -0.04 1.64 1.23 2gqcA10 LEU 7 HG -0.18 0.02 0.07 -0.04 1.64 1.51 2gqcA10 LEU 7 HD13 -0.19 0.00 -0.11 -0.04 0.93 0.59 2gqcA10 LEU 7 HD23 -0.98 -0.08 -0.00 -0.04 0.89 -0.22 2gqcA10 LYS 8 H -0.39 0.34 0.24 -0.55 8.42 8.06 2gqcA10 LYS 8 HA -0.73 -0.10 0.52 -0.75 4.32 3.25 2gqcA10 LYS 8 HB2 -0.14 0.13 0.03 -0.04 1.87 1.85 2gqcA10 LYS 8 HB3 -0.24 0.06 0.04 -0.04 1.79 1.61 2gqcA10 LYS 8 HG2 -0.09 -0.02 0.02 -0.04 1.46 1.32 2gqcA10 LYS 8 HG3 -0.06 -0.02 -0.11 -0.04 1.46 1.23 2gqcA10 LYS 8 HD2 -0.08 0.02 -0.12 -0.04 1.69 1.47 2gqcA10 LYS 8 HD3 -0.16 0.02 -0.23 -0.04 1.68 1.28 2gqcA10 LYS 8 HE2 -0.15 0.08 -0.29 -0.04 2.99 2.59 2gqcA10 LYS 8 HE3 -0.21 -0.36 -0.65 -0.04 2.99 1.72 2gqcA10 PHE 9 H -0.33 0.71 0.07 -0.55 8.34 8.23 2gqcA10 PHE 9 HA -0.04 0.21 0.98 -0.75 4.62 5.01 2gqcA10 PHE 9 HB2 -0.03 -0.01 0.09 -0.04 3.15 3.16 2gqcA10 PHE 9 HB3 -0.13 -0.03 0.03 -0.04 3.06 2.89 2gqcA10 PHE 9 HD2 -0.14 0.00 -0.09 -0.04 7.28 7.01 2gqcA10 PHE 9 HE2 -0.21 0.03 -0.25 -0.04 7.38 6.91 2gqcA10 PHE 9 HZ -0.01 0.10 -0.23 -0.04 7.32 7.14 2gqcA10 PRO 10 HA 0.07 0.06 0.42 -0.51 4.44 4.48 2gqcA10 PRO 10 HB2 0.09 -0.08 0.14 -0.04 2.28 2.40 2gqcA10 PRO 10 HB3 0.07 0.09 0.07 -0.04 2.02 2.20 2gqcA10 PRO 10 HG2 0.14 0.02 0.07 -0.04 2.03 2.22 2gqcA10 PRO 10 HG3 0.09 0.11 0.06 -0.04 2.03 2.25 2gqcA10 PRO 10 HD2 0.18 0.17 0.24 -0.04 3.68 4.24 2gqcA10 PRO 10 HD3 0.07 0.17 -0.13 -0.04 3.65 3.72 2gqcA10 LEU 11 H 0.09 0.02 0.40 -0.55 8.37 8.33 2gqcA10 LEU 11 HA 0.06 0.14 0.41 -0.75 4.35 4.20 2gqcA10 LEU 11 HB2 0.05 0.07 0.15 -0.04 1.64 1.86 2gqcA10 LEU 11 HB3 0.08 -0.01 0.21 -0.04 1.64 1.89 2gqcA10 LEU 11 HG 0.07 -0.19 0.06 -0.04 1.64 1.54 2gqcA10 LEU 11 HD13 0.04 0.13 -0.25 -0.04 0.93 0.81 2gqcA10 LEU 11 HD23 0.06 0.00 -0.29 -0.04 0.89 0.63 2gqcA10 SER 12 H 0.05 -0.07 -0.59 -0.55 8.46 7.31 2gqcA10 SER 12 HA 0.03 0.18 0.66 -0.75 4.49 4.60 2gqcA10 SER 12 HB2 0.03 -0.05 0.04 -0.04 3.95 3.93 2gqcA10 SER 12 HB3 0.03 0.01 0.13 -0.04 3.93 4.05 2gqcA10 VAL 13 H 0.05 0.49 -0.14 -0.55 8.24 8.08 2gqcA10 VAL 13 HA 0.03 0.23 0.84 -0.75 4.13 4.47 2gqcA10 VAL 13 HB 0.04 -0.03 0.11 -0.04 2.12 2.20 2gqcA10 VAL 13 HG13 0.04 0.03 -0.25 -0.04 0.97 0.75 2gqcA10 VAL 13 HG23 0.07 0.03 -0.22 -0.04 0.95 0.78 2gqcA10 ASP 14 H 0.04 0.21 0.09 -0.55 8.40 8.19 2gqcA10 ASP 14 HA 0.03 0.16 0.69 -0.75 4.63 4.76 2gqcA10 ASP 14 HB2 0.03 0.07 0.15 -0.04 2.71 2.92 2gqcA10 ASP 14 HB3 0.03 0.03 0.24 -0.04 2.70 2.96 2gqcA10 LEU 15 H 0.06 0.86 -0.24 -0.55 8.37 8.51 2gqcA10 LEU 15 HA 0.14 0.04 0.38 -0.75 4.35 4.15 2gqcA10 LEU 15 HB2 0.13 -0.15 -0.04 -0.04 1.64 1.55 2gqcA10 LEU 15 HB3 0.13 0.07 -0.20 -0.04 1.64 1.60 2gqcA10 LEU 15 HG 0.05 0.41 0.17 -0.04 1.64 2.23 2gqcA10 LEU 15 HD13 0.01 -0.07 -0.09 -0.04 0.93 0.74 2gqcA10 LEU 15 HD23 0.05 0.02 -0.20 -0.04 0.89 0.72 2gqcA10 ALA 16 H 0.05 0.13 -0.61 -0.55 8.40 7.42 2gqcA10 ALA 16 HA 0.05 0.03 0.25 -0.75 4.34 3.92 2gqcA10 ALA 16 HB3 0.03 0.05 0.02 -0.04 1.41 1.47 2gqcA10 GLY 17 H 0.08 0.33 -0.52 -0.55 8.43 7.78 2gqcA10 GLY 17 HA2 0.07 0.14 0.54 -0.51 4.01 4.25 2gqcA10 GLY 17 HA3 0.07 0.08 0.29 -0.51 4.01 3.94 2gqcA10 PHE 18 H 0.23 0.28 0.04 -0.55 8.34 8.34 2gqcA10 PHE 18 HA 0.06 0.22 0.85 -0.75 4.62 5.01 2gqcA10 PHE 18 HB2 0.05 0.01 0.12 -0.04 3.15 3.29 2gqcA10 PHE 18 HB3 0.10 -0.03 0.18 -0.04 3.06 3.27 2gqcA10 PHE 18 HD2 0.03 -0.03 0.19 -0.04 7.28 7.43 2gqcA10 PHE 18 HE2 0.00 0.00 0.03 -0.04 7.38 7.37 2gqcA10 PHE 18 HZ -0.02 0.07 0.04 -0.04 7.32 7.37 2gqcA10 VAL 19 H 0.22 0.67 0.22 -0.55 8.24 8.80 2gqcA10 VAL 19 HA 0.26 0.05 0.35 -0.75 4.13 4.03 2gqcA10 VAL 19 HB 0.06 -0.04 0.03 -0.04 2.12 2.13 2gqcA10 VAL 19 HG13 0.01 -0.01 -0.38 -0.04 0.97 0.55 2gqcA10 VAL 19 HG23 -0.51 0.01 -0.07 -0.04 0.95 0.34 2gqcA10 GLY 20 H 0.13 0.12 -0.51 -0.55 8.43 7.61 2gqcA10 GLY 20 HA2 0.07 0.04 0.46 -0.51 4.01 4.07 2gqcA10 GLY 20 HA3 0.08 0.40 0.25 -0.51 4.01 4.23 2gqcA10 LEU 21 H 0.22 0.01 -0.70 -0.55 8.37 7.35 2gqcA10 LEU 21 HA 0.12 0.04 0.23 -0.75 4.35 3.99 2gqcA10 LEU 21 HB2 0.22 0.34 0.37 -0.04 1.64 2.53 2gqcA10 LEU 21 HB3 0.57 0.07 0.26 -0.04 1.64 2.50 2gqcA10 LEU 21 HG 0.12 -0.02 0.01 -0.04 1.64 1.71 2gqcA10 LEU 21 HD13 -0.05 0.01 0.06 -0.04 0.93 0.91 2gqcA10 LEU 21 HD23 0.32 0.03 -0.40 -0.04 0.89 0.80 2gqcA10 LEU 22 H 0.21 0.42 -0.16 -0.55 8.37 8.29 2gqcA10 LEU 22 HA 0.12 0.22 0.72 -0.75 4.35 4.65 2gqcA10 LEU 22 HB2 0.22 -0.05 0.02 -0.04 1.64 1.80 2gqcA10 LEU 22 HB3 0.25 0.04 0.00 -0.04 1.64 1.89 2gqcA10 LEU 22 HG -0.07 -0.05 -0.10 -0.04 1.64 1.37 2gqcA10 LEU 22 HD13 -0.21 0.09 -0.05 -0.04 0.93 0.72 2gqcA10 LEU 22 HD23 0.20 -0.03 -0.08 -0.04 0.89 0.94 2gqcA10 ARG 23 H 0.15 0.30 -0.30 -0.55 8.46 8.07 2gqcA10 ARG 23 HA 0.12 -0.02 0.58 -0.75 4.34 4.26 2gqcA10 ARG 23 HB2 0.09 -0.01 0.15 -0.04 1.90 2.10 2gqcA10 ARG 23 HB3 0.09 0.05 0.31 -0.04 1.80 2.21 2gqcA10 ARG 23 HG2 0.04 0.05 -0.31 -0.04 1.67 1.41 2gqcA10 ARG 23 HG3 0.03 -0.05 -0.00 -0.04 1.67 1.60 2gqcA10 ARG 23 HD2 0.02 -0.07 -0.10 -0.04 3.22 3.03 2gqcA10 ARG 23 HD3 0.04 -0.01 0.02 -0.04 3.22 3.23 2gqcA10 ARG 24 H 0.08 0.44 -0.47 -0.55 8.46 7.96 2gqcA10 ARG 24 HA 0.03 0.03 0.40 -0.75 4.34 4.04 2gqcA10 ARG 24 HB2 0.06 0.31 0.12 -0.04 1.90 2.35 2gqcA10 ARG 24 HB3 0.03 -0.07 0.00 -0.04 1.80 1.72 2gqcA10 ARG 24 HG2 0.05 0.22 -0.06 -0.04 1.67 1.84 2gqcA10 ARG 24 HG3 0.05 -0.10 -0.10 -0.04 1.67 1.47 2gqcA10 ARG 24 HD2 0.03 0.03 -0.05 -0.04 3.22 3.19 2gqcA10 ARG 24 HD3 0.03 -0.08 -0.05 -0.04 3.22 3.08 2gqcA10 LEU 25 H 0.04 -0.00 -0.67 -0.55 8.37 7.19 2gqcA10 LEU 25 HA -0.03 0.13 0.40 -0.75 4.35 4.09 2gqcA10 LEU 25 HB2 -0.03 0.06 0.15 -0.04 1.64 1.77 2gqcA10 LEU 25 HB3 -0.06 0.05 0.29 -0.04 1.64 1.88 2gqcA10 LEU 25 HG -0.23 0.04 -0.23 -0.04 1.64 1.18 2gqcA10 LEU 25 HD13 -0.13 0.01 -0.16 -0.04 0.93 0.61 2gqcA10 LEU 25 HD23 -0.89 -0.04 -0.00 -0.04 0.89 -0.08 2gqcA10 ASN 26 H 0.00 0.09 0.07 -0.55 8.53 8.14 2gqcA10 ASN 26 HA -0.02 0.09 0.27 -0.75 4.76 4.35 2gqcA10 ASN 26 HB2 -0.03 -0.05 0.07 -0.04 2.88 2.83 2gqcA10 ASN 26 HB3 -0.04 0.26 0.20 -0.04 2.79 3.17 2gqcA10 ASN 26 HD21 -0.07 0.05 -0.09 -0.04 7.03 6.88 2gqcA10 ASN 26 HD22 -0.19 -0.07 -0.12 -0.04 7.74 7.32 2gqcA10 VAL 27 H 0.04 0.18 0.24 -0.55 8.24 8.15 2gqcA10 VAL 27 HA 0.02 -0.06 0.27 -0.75 4.13 3.60 2gqcA10 VAL 27 HB 0.03 -0.04 0.17 -0.04 2.12 2.25 2gqcA10 VAL 27 HG13 -0.04 0.01 -0.13 -0.04 0.97 0.77 2gqcA10 VAL 27 HG23 -0.26 -0.02 0.03 -0.04 0.95 0.66 2gqcA10 PRO 28 HA -0.04 0.18 0.64 -0.51 4.44 4.71 2gqcA10 PRO 28 HB2 0.07 0.00 0.18 -0.04 2.28 2.49 2gqcA10 PRO 28 HB3 0.02 0.10 -0.05 -0.04 2.02 2.04 2gqcA10 PRO 28 HG2 0.23 -0.01 -0.17 -0.04 2.03 2.04 2gqcA10 PRO 28 HG3 0.08 0.03 -0.10 -0.04 2.03 2.00 2gqcA10 PRO 28 HD2 0.34 0.00 -0.05 -0.04 3.68 3.94 2gqcA10 PRO 28 HD3 0.05 0.02 -0.29 -0.04 3.65 3.39 2gqcA10 HIS 29 H -0.45 0.19 -0.32 -0.55 8.41 7.28 2gqcA10 HIS 29 HA 0.10 0.31 0.77 -0.75 4.63 5.06 2gqcA10 HIS 29 HB2 0.15 -0.11 -0.13 -0.04 3.26 3.14 2gqcA10 HIS 29 HB3 0.15 0.01 -0.28 -0.04 3.20 3.04 2gqcA10 HIS 29 HD2 0.15 0.03 -0.15 -0.04 6.97 6.95 2gqcA10 HIS 29 HE1 0.10 0.00 -0.15 -0.04 7.75 7.65 2gqcA10 ARG 30 H 0.30 0.30 0.13 -0.55 8.46 8.63 2gqcA10 ARG 30 HA 0.12 0.18 0.93 -0.75 4.34 4.81 2gqcA10 ARG 30 HB2 0.01 0.09 0.08 -0.04 1.90 2.05 2gqcA10 ARG 30 HB3 0.13 0.11 0.25 -0.04 1.80 2.25 2gqcA10 ARG 30 HG2 -0.24 -0.08 -0.47 -0.04 1.67 0.83 2gqcA10 ARG 30 HG3 -0.15 0.04 -0.01 -0.04 1.67 1.51 2gqcA10 ARG 30 HD2 -0.28 0.08 -0.02 -0.04 3.22 2.96 2gqcA10 ARG 30 HD3 -0.72 -0.05 -0.09 -0.04 3.22 2.32 2gqcA10 VAL 31 H 0.15 0.24 0.16 -0.55 8.24 8.23 2gqcA10 VAL 31 HA 0.49 0.23 0.94 -0.75 4.13 5.03 2gqcA10 VAL 31 HB 0.11 0.01 0.12 -0.04 2.12 2.32 2gqcA10 VAL 31 HG13 0.14 -0.02 -0.09 -0.04 0.97 0.96 2gqcA10 VAL 31 HG23 0.30 -0.02 -0.20 -0.04 0.95 0.99 2gqcA10 SER 32 H 0.41 0.70 0.34 -0.55 8.46 9.37 2gqcA10 SER 32 HA 0.07 0.17 0.61 -0.75 4.49 4.59 2gqcA10 SER 32 HB2 0.45 -0.00 -0.06 -0.04 3.95 4.30 2gqcA10 SER 32 HB3 0.01 -0.06 0.17 -0.04 3.93 4.00 2gqcA10 GLU 33 H 0.15 0.25 0.17 -0.55 8.60 8.62 2gqcA10 GLU 33 HA 0.17 0.22 1.08 -0.75 4.29 5.00 2gqcA10 GLU 33 HB2 0.08 0.01 0.11 -0.04 2.09 2.25 2gqcA10 GLU 33 HB3 0.08 -0.05 -0.06 -0.04 1.99 1.92 2gqcA10 GLU 33 HG2 0.06 0.01 -0.09 -0.04 2.34 2.29 2gqcA10 GLU 33 HG3 0.11 0.04 -0.05 -0.04 2.34 2.39 2gqcA10 GLU 34 H 0.11 0.74 0.20 -0.55 8.60 9.10 2gqcA10 GLU 34 HA 0.11 0.18 0.97 -0.75 4.29 4.80 2gqcA10 GLU 34 HB2 -0.02 -0.01 0.03 -0.04 2.09 2.06 2gqcA10 GLU 34 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 2gqcA10 GLU 34 HG2 0.44 -0.03 -0.30 -0.04 2.34 2.41 2gqcA10 GLU 34 HG3 -0.14 0.00 -0.08 -0.04 2.34 2.08 2gqcA10 SER 35 H 0.05 0.25 0.06 -0.55 8.46 8.27 2gqcA10 SER 35 HA 0.02 0.07 0.31 -0.75 4.49 4.13 2gqcA10 SER 35 HB2 -0.00 0.17 -0.28 -0.04 3.95 3.79 2gqcA10 SER 35 HB3 0.00 0.03 0.08 -0.04 3.93 4.01 2gqcA10 GLY 36 H 0.04 -0.02 -0.73 -0.55 8.43 7.17 2gqcA10 GLY 36 HA2 0.03 0.00 0.18 -0.51 4.01 3.71 2gqcA10 GLY 36 HA3 0.02 0.26 0.93 -0.51 4.01 4.72 2gqcA10 GLN 37 H 0.04 0.29 -0.03 -0.55 8.47 8.23 2gqcA10 GLN 37 HA 0.06 -0.05 0.86 -0.75 4.36 4.48 2gqcA10 GLN 37 HB2 -0.00 0.08 -0.03 -0.04 2.15 2.15 2gqcA10 GLN 37 HB3 0.03 0.00 -0.05 -0.04 2.02 1.96 2gqcA10 GLN 37 HG2 0.03 0.06 -0.21 -0.04 2.40 2.23 2gqcA10 GLN 37 HG3 0.00 0.08 -0.25 -0.04 2.39 2.19 2gqcA10 GLN 37 HE21 -0.01 0.02 -0.07 -0.04 6.97 6.86 2gqcA10 GLN 37 HE22 -0.03 0.03 -0.10 -0.04 7.69 7.56 2gqcA10 GLN 38 H 0.14 0.01 0.20 -0.55 8.47 8.28 2gqcA10 GLN 38 HA 0.21 0.26 1.08 -0.75 4.36 5.15 2gqcA10 GLN 38 HB2 0.51 0.16 0.23 -0.04 2.15 3.00 2gqcA10 GLN 38 HB3 0.38 0.07 0.13 -0.04 2.02 2.56 2gqcA10 GLN 38 HG2 0.09 0.06 0.08 -0.04 2.40 2.58 2gqcA10 GLN 38 HG3 0.11 -0.15 0.16 -0.04 2.39 2.47 2gqcA10 GLN 38 HE21 -0.05 0.01 0.02 -0.04 6.97 6.90 2gqcA10 GLN 38 HE22 -0.00 0.01 0.02 -0.04 7.69 7.68 2gqcA10 VAL 39 H 0.31 0.79 0.22 -0.55 8.24 9.02 2gqcA10 VAL 39 HA -0.39 -0.00 1.16 -0.75 4.13 4.15 2gqcA10 VAL 39 HB -0.34 0.28 0.11 -0.04 2.12 2.13 2gqcA10 VAL 39 HG13 -0.04 -0.05 -0.53 -0.04 0.97 0.31 2gqcA10 VAL 39 HG23 0.20 -0.03 -0.28 -0.04 0.95 0.80 2gqcA10 LEU 40 H -0.53 0.64 -0.13 -0.55 8.37 7.80 2gqcA10 LEU 40 HA 0.26 0.60 0.93 -0.75 4.35 5.39 2gqcA10 LEU 40 HB2 -1.26 -0.03 -0.24 -0.04 1.64 0.08 2gqcA10 LEU 40 HB3 -0.71 -0.16 -0.12 -0.04 1.64 0.61 2gqcA10 LEU 40 HG -0.40 0.10 -0.18 -0.04 1.64 1.11 2gqcA10 LEU 40 HD13 -0.52 0.00 -0.17 -0.04 0.93 0.21 2gqcA10 LEU 40 HD23 -0.07 0.01 -0.46 -0.04 0.89 0.34 2gqcA10 TRP 41 H 0.49 0.65 0.20 -0.55 7.97 8.76 2gqcA10 TRP 41 HA -0.06 0.27 0.95 -0.75 4.62 5.02 2gqcA10 TRP 41 HB2 0.01 0.06 -0.05 -0.04 3.23 3.21 2gqcA10 TRP 41 HB3 -0.02 -0.09 -1.09 -0.04 3.23 2.00 2gqcA10 TRP 41 HD1 -0.02 0.06 -0.27 -0.04 7.22 6.95 2gqcA10 TRP 41 HE1 -0.01 -0.02 -0.34 -0.04 10.20 9.79 2gqcA10 TRP 41 HE3 -0.01 0.21 -0.03 -0.04 7.59 7.72 2gqcA10 TRP 41 HZ2 -0.01 -0.03 -0.17 -0.04 7.44 7.19 2gqcA10 TRP 41 HZ3 -0.01 0.02 0.02 -0.04 7.13 7.13 2gqcA10 TRP 41 HH2 -0.01 0.01 -0.03 -0.04 7.19 7.12 2gqcA10 VAL 42 H 0.05 0.11 0.03 -0.55 8.24 7.88 2gqcA10 VAL 42 HA 0.14 0.43 0.37 -0.75 4.13 4.32 2gqcA10 VAL 42 HB 0.23 -0.15 -0.09 -0.04 2.12 2.07 2gqcA10 VAL 42 HG13 0.16 -0.03 -0.16 -0.04 0.97 0.90 2gqcA10 VAL 42 HG23 0.14 0.14 0.21 -0.04 0.95 1.40 2gqcA10 PRO 43 HA -0.01 0.27 0.65 -0.51 4.44 4.83 2gqcA10 PRO 43 HB2 -0.05 -0.48 -0.19 -0.04 2.28 1.52 2gqcA10 PRO 43 HB3 -0.09 0.15 -0.26 -0.04 2.02 1.79 2gqcA10 PRO 43 HG2 -0.03 0.07 -0.30 -0.04 2.03 1.74 2gqcA10 PRO 43 HG3 -0.09 0.08 -0.05 -0.04 2.03 1.93 2gqcA10 PRO 43 HD2 0.05 -0.15 0.15 -0.04 3.68 3.69 2gqcA10 PRO 43 HD3 -0.04 -0.05 0.16 -0.04 3.65 3.69 2gqcA10 ASP 44 H -0.02 -0.14 -0.03 -0.55 8.40 7.67 2gqcA10 ASP 44 HA 0.02 0.24 0.74 -0.75 4.63 4.87 2gqcA10 ASP 44 HB2 -0.00 -0.20 0.16 -0.04 2.71 2.62 2gqcA10 ASP 44 HB3 0.01 0.08 0.05 -0.04 2.70 2.79 2gqcA10 GLU 45 H -0.01 -0.11 0.21 -0.55 8.60 8.14 2gqcA10 GLU 45 HA -0.03 0.24 0.43 -0.75 4.29 4.17 2gqcA10 GLU 45 HB2 -0.02 0.09 0.13 -0.04 2.09 2.25 2gqcA10 GLU 45 HB3 -0.01 0.12 -0.12 -0.04 1.99 1.95 2gqcA10 GLU 45 HG2 -0.02 0.04 -0.09 -0.04 2.34 2.23 2gqcA10 GLU 45 HG3 -0.01 0.10 -0.01 -0.04 2.34 2.38 2gqcA10 ARG 46 H -0.02 0.15 0.24 -0.55 8.46 8.27 2gqcA10 ARG 46 HA -0.03 0.25 0.74 -0.75 4.34 4.54 2gqcA10 ARG 46 HB2 -0.03 0.10 0.12 -0.04 1.90 2.05 2gqcA10 ARG 46 HB3 -0.02 0.06 0.14 -0.04 1.80 1.94 2gqcA10 ARG 46 HG2 -0.01 0.10 0.05 -0.04 1.67 1.76 2gqcA10 ARG 46 HG3 -0.02 -0.29 0.14 -0.04 1.67 1.46 2gqcA10 ARG 46 HD2 -0.02 0.05 -0.07 -0.04 3.22 3.14 2gqcA10 ARG 46 HD3 -0.03 -0.04 -0.53 -0.04 3.22 2.58 2gqcA10 LEU 47 H -0.03 -0.10 0.08 -0.55 8.37 7.78 2gqcA10 LEU 47 HA -0.05 0.21 0.42 -0.75 4.35 4.17 2gqcA10 LEU 47 HB2 -0.02 0.03 0.14 -0.04 1.64 1.75 2gqcA10 LEU 47 HB3 -0.03 -0.26 0.07 -0.04 1.64 1.37 2gqcA10 LEU 47 HG -0.02 0.06 0.04 -0.04 1.64 1.68 2gqcA10 LEU 47 HD13 0.01 0.04 -0.01 -0.04 0.93 0.93 2gqcA10 LEU 47 HD23 -0.07 0.03 -0.05 -0.04 0.89 0.77 2gqcA10 ALA 48 H -0.05 -0.04 -0.60 -0.55 8.40 7.16 2gqcA10 ALA 48 HA -0.09 0.04 0.22 -0.75 4.34 3.75 2gqcA10 ALA 48 HB3 -0.08 0.07 -0.07 -0.04 1.41 1.30 2gqcA10 GLU 49 H -0.07 0.26 -0.42 -0.55 8.60 7.82 2gqcA10 GLU 49 HA -0.08 0.10 0.36 -0.75 4.29 3.91 2gqcA10 GLU 49 HB2 -0.07 0.09 0.10 -0.04 2.09 2.16 2gqcA10 GLU 49 HB3 -0.07 0.03 0.04 -0.04 1.99 1.94 2gqcA10 GLU 49 HG2 -0.06 0.01 0.02 -0.04 2.34 2.27 2gqcA10 GLU 49 HG3 -0.06 0.03 0.08 -0.04 2.34 2.34 2gqcA10 GLN 50 H -0.09 0.19 -0.20 -0.55 8.47 7.82 2gqcA10 GLN 50 HA -0.12 0.06 0.31 -0.75 4.36 3.85 2gqcA10 GLN 50 HB2 -0.09 0.02 0.10 -0.04 2.15 2.14 2gqcA10 GLN 50 HB3 -0.08 -0.01 0.17 -0.04 2.02 2.06 2gqcA10 GLN 50 HG2 -0.05 -0.09 0.02 -0.04 2.40 2.25 2gqcA10 GLN 50 HG3 -0.13 0.12 -0.25 -0.04 2.39 2.10 2gqcA10 GLN 50 HE21 0.08 0.04 -0.03 -0.04 6.97 7.01 2gqcA10 GLN 50 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2gqcA10 VAL 51 H -0.18 0.26 -0.64 -0.55 8.24 7.13 2gqcA10 VAL 51 HA -0.79 0.14 0.12 -0.75 4.13 2.85 2gqcA10 VAL 51 HB -0.21 0.03 -0.11 -0.04 2.12 1.79 2gqcA10 VAL 51 HG13 -0.19 0.02 -0.14 -0.04 0.97 0.62 2gqcA10 VAL 51 HG23 -0.40 0.04 -0.21 -0.04 0.95 0.35 2gqcA10 ARG 52 H -0.18 0.41 0.05 -0.55 8.46 8.18 2gqcA10 ARG 52 HA -0.04 0.12 0.49 -0.75 4.34 4.16 2gqcA10 ARG 52 HB2 0.03 -0.00 0.06 -0.04 1.90 1.94 2gqcA10 ARG 52 HB3 -0.13 -0.08 -0.05 -0.04 1.80 1.50 2gqcA10 ARG 52 HG2 -0.11 0.01 -0.01 -0.04 1.67 1.52 2gqcA10 ARG 52 HG3 -0.07 -0.13 0.21 -0.04 1.67 1.64 2gqcA10 ARG 52 HD2 0.02 -0.06 -0.04 -0.04 3.22 3.10 2gqcA10 ARG 52 HD3 -0.07 0.42 0.12 -0.04 3.22 3.65 2gqcA10 GLU 53 H -0.07 0.33 -0.03 -0.55 8.60 8.28 2gqcA10 GLU 53 HA 0.02 0.09 0.27 -0.75 4.29 3.91 2gqcA10 GLU 53 HB2 -0.06 0.32 0.14 -0.04 2.09 2.45 2gqcA10 GLU 53 HB3 -0.03 -0.03 0.05 -0.04 1.99 1.95 2gqcA10 GLU 53 HG2 -0.04 -0.05 0.13 -0.04 2.34 2.34 2gqcA10 GLU 53 HG3 -0.04 -0.04 0.06 -0.04 2.34 2.28 2gqcA10 LEU 54 H -0.05 0.21 -0.38 -0.55 8.37 7.60 2gqcA10 LEU 54 HA 0.08 0.17 0.97 -0.75 4.35 4.81 2gqcA10 LEU 54 HB2 -0.04 0.55 0.28 -0.04 1.64 2.39 2gqcA10 LEU 54 HB3 0.05 -0.08 0.16 -0.04 1.64 1.73 2gqcA10 LEU 54 HG -0.57 0.01 0.02 -0.04 1.64 1.06 2gqcA10 LEU 54 HD13 -0.16 -0.01 -0.12 -0.04 0.93 0.60 2gqcA10 LEU 54 HD23 -0.31 -0.01 0.03 -0.04 0.89 0.57 2gqcA10 TYR 55 H 0.11 0.29 -0.26 -0.55 8.29 7.88 2gqcA10 TYR 55 HA 0.09 -0.02 0.51 -0.75 4.56 4.39 2gqcA10 TYR 55 HB2 0.11 0.14 0.22 -0.04 3.06 3.49 2gqcA10 TYR 55 HB3 0.12 -0.07 0.02 -0.04 2.98 3.01 2gqcA10 TYR 55 HD2 0.07 -0.11 -0.03 -0.04 7.15 7.04 2gqcA10 TYR 55 HE2 0.07 -0.03 -0.05 -0.04 6.85 6.80 2gqcA10 ARG 56 H 0.20 0.26 -0.52 -0.55 8.46 7.85 2gqcA10 ARG 56 HA 0.12 0.04 0.36 -0.75 4.34 4.11 2gqcA10 ARG 56 HB2 -0.16 -0.10 0.12 -0.04 1.90 1.73 2gqcA10 ARG 56 HB3 0.04 0.12 0.11 -0.04 1.80 2.04 2gqcA10 ARG 56 HG2 0.06 0.39 -0.04 -0.04 1.67 2.04 2gqcA10 ARG 56 HG3 0.01 -0.01 -0.36 -0.04 1.67 1.27 2gqcA10 ARG 56 HD2 -0.02 -0.00 0.03 -0.04 3.22 3.19 2gqcA10 ARG 56 HD3 -0.12 -0.06 0.01 -0.04 3.22 3.00 2gqcA10 ARG 57 H 0.18 0.25 -0.62 -0.55 8.46 7.72 2gqcA10 ARG 57 HA 0.05 0.24 0.92 -0.75 4.34 4.79 2gqcA10 ARG 57 HB2 0.16 -0.06 0.00 -0.04 1.90 1.96 2gqcA10 ARG 57 HB3 0.08 0.08 -0.06 -0.04 1.80 1.85 2gqcA10 ARG 57 HG2 0.11 0.03 -0.10 -0.04 1.67 1.67 2gqcA10 ARG 57 HG3 0.29 -0.16 0.23 -0.04 1.67 2.00 2gqcA10 ARG 57 HD2 0.10 0.04 0.01 -0.04 3.22 3.33 2gqcA10 ARG 57 HD3 0.57 -0.07 -0.02 -0.04 3.22 3.66 2gqcA10 TYR 58 H 0.34 0.53 0.31 -0.55 8.29 8.92 2gqcA10 TYR 58 HA 0.03 0.21 0.93 -0.75 4.56 4.98 2gqcA10 TYR 58 HB2 0.06 -0.01 0.25 -0.04 3.06 3.33 2gqcA10 TYR 58 HB3 0.05 -0.01 0.05 -0.04 2.98 3.02 2gqcA10 TYR 58 HD2 0.03 -0.04 -0.04 -0.04 7.15 7.05 2gqcA10 TYR 58 HE2 0.01 -0.00 -0.03 -0.04 6.85 6.78 2gqcA10 PRO 59 HA 0.09 0.04 0.38 -0.51 4.44 4.44 2gqcA10 PRO 59 HB2 0.12 -0.01 0.08 -0.04 2.28 2.43 2gqcA10 PRO 59 HB3 -0.02 0.06 0.03 -0.04 2.02 2.05 2gqcA10 PRO 59 HG2 0.60 0.02 -0.15 -0.04 2.03 2.45 2gqcA10 PRO 59 HG3 0.25 0.02 0.03 -0.04 2.03 2.28 2gqcA10 PRO 59 HD2 0.28 0.22 0.01 -0.04 3.68 4.14 2gqcA10 PRO 59 HD3 0.24 0.06 0.09 -0.04 3.65 3.99 2gqcA10 GLU 60 H 0.10 0.16 -0.30 -0.55 8.60 8.01 2gqcA10 GLU 60 HA 0.00 0.14 0.49 -0.75 4.29 4.17 2gqcA10 GLU 60 HB2 0.08 0.45 0.16 -0.04 2.09 2.73 2gqcA10 GLU 60 HB3 0.05 0.02 -0.03 -0.04 1.99 1.99 2gqcA10 GLU 60 HG2 0.03 0.02 0.02 -0.04 2.34 2.36 2gqcA10 GLU 60 HG3 0.06 -0.01 0.00 -0.04 2.34 2.34 2gqcA10 GLY 61 H 0.04 0.20 -0.37 -0.55 8.43 7.76 2gqcA10 GLY 61 HA2 -0.00 -0.21 -0.58 -0.51 4.01 2.71 2gqcA10 GLY 61 HA3 -0.02 0.17 -0.14 -0.51 4.01 3.50 2gqcA10 ASP 62 H 0.02 0.16 -1.08 -0.55 8.40 6.96 2gqcA10 ASP 62 HA 0.00 0.05 0.59 -0.75 4.63 4.52 2gqcA10 ASP 62 HB2 0.06 0.01 -0.26 -0.04 2.71 2.49 2gqcA10 ASP 62 HB3 0.04 0.15 0.03 -0.04 2.70 2.87 2gqcA10 PRO 63 HA -0.00 -0.01 0.16 -0.51 4.44 4.08 2gqcA10 PRO 63 HB2 0.00 0.07 0.18 -0.04 2.28 2.49 2gqcA10 PRO 63 HB3 0.00 -0.02 0.15 -0.04 2.02 2.12 2gqcA10 PRO 63 HG2 0.01 0.01 -0.00 -0.04 2.03 2.00 2gqcA10 PRO 63 HG3 0.00 -0.01 0.08 -0.04 2.03 2.07 2gqcA10 PRO 63 HD2 0.01 0.05 0.08 -0.04 3.68 3.77 2gqcA10 PRO 63 HD3 -0.00 0.11 0.20 -0.04 3.65 3.92 2gqcA10 GLN 64 H -0.00 0.04 -0.80 -0.55 8.47 7.16 2gqcA10 GLN 64 HA -0.00 0.03 0.63 -0.75 4.36 4.27 2gqcA10 GLN 64 HB2 0.00 0.36 0.09 -0.04 2.15 2.56 2gqcA10 GLN 64 HB3 0.00 -0.14 0.10 -0.04 2.02 1.93 2gqcA10 GLN 64 HG2 -0.00 -0.13 0.15 -0.04 2.40 2.37 2gqcA10 GLN 64 HG3 -0.00 0.15 -0.10 -0.04 2.39 2.40 2gqcA10 GLN 64 HE21 -0.03 -0.01 0.08 -0.04 6.97 6.97 2gqcA10 GLN 64 HE22 -0.01 -0.08 0.05 -0.04 7.69 7.60 2gqcA10 ALA 65 H 0.00 0.65 0.10 -0.55 8.40 8.60 2gqcA10 ALA 65 HA -0.00 0.06 0.63 -0.75 4.34 4.27 2gqcA10 ALA 65 HB3 0.01 0.02 -0.13 -0.04 1.41 1.27 2gqcA10 THR 66 H 0.01 0.23 -0.23 -0.55 8.28 7.74 2gqcA10 THR 66 HA 0.00 -0.09 0.06 -0.75 4.39 3.61 2gqcA10 THR 66 HB 0.03 0.01 -0.01 -0.04 4.32 4.30 2gqcA10 THR 66 HG23 0.03 -0.06 -0.26 -0.04 1.22 0.88 2gqcA10 LEU 67 H -0.01 0.06 0.23 -0.55 8.37 8.10 2gqcA10 LEU 67 HA -0.04 0.51 1.18 -0.75 4.35 5.25 2gqcA10 LEU 67 HB2 -0.04 -0.22 0.28 -0.04 1.64 1.63 2gqcA10 LEU 67 HB3 -0.08 0.01 0.15 -0.04 1.64 1.67 2gqcA10 LEU 67 HG -0.04 0.23 0.09 -0.04 1.64 1.88 2gqcA10 LEU 67 HD13 -0.05 -0.02 0.07 -0.04 0.93 0.89 2gqcA10 LEU 67 HD23 -0.10 0.13 0.07 -0.04 0.89 0.95 2gqcA10 GLU 68 H -0.02 0.14 0.17 -0.55 8.60 8.34 2gqcA10 GLU 68 HA -0.02 0.26 0.85 -0.75 4.29 4.63 2gqcA10 GLU 68 HB2 -0.02 0.03 0.20 -0.04 2.09 2.26 2gqcA10 GLU 68 HB3 -0.02 0.03 0.03 -0.04 1.99 1.98 2gqcA10 GLU 68 HG2 -0.02 -0.05 0.09 -0.04 2.34 2.32 2gqcA10 GLU 68 HG3 -0.02 0.03 0.01 -0.04 2.34 2.32 2gqcA10 ALA 69 H -0.01 0.11 -0.35 -0.55 8.40 7.60 2gqcA10 ALA 69 HA -0.01 0.23 0.84 -0.75 4.34 4.65 2gqcA10 ALA 69 HB3 -0.00 0.00 0.00 -0.04 1.41 1.37 2gqcA10 ALA 70 H -0.02 0.07 -0.23 -0.55 8.40 7.67 2gqcA10 ALA 70 HA -0.05 0.10 0.12 -0.75 4.34 3.75 2gqcA10 ALA 70 HB3 -0.07 0.10 0.08 -0.04 1.41 1.47