============================================================================= 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 3.243 -7.448 -1.925 -99.200 -91.000 PHE 18 1.000 -2.426 -2.541 2.458 -99.200 -91.000 HIS 29 0.900 3.070 -2.002 -5.690 -99.200 -91.000 TRP 41 1.040 10.101 -1.286 -0.466 -99.200 -91.000 TRP6 41 1.020 12.164 -0.975 0.621 -99.200 -91.000 TYR 55 0.840 -2.012 5.785 -2.807 -99.200 -91.000 TYR 58 0.840 -9.407 9.706 3.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqcA9 MET 1 HA 0.05 0.01 0.18 -0.75 4.52 4.01 2gqcA9 MET 1 HB2 0.04 -0.10 0.11 -0.04 2.15 2.15 2gqcA9 MET 1 HB3 0.03 0.02 -0.01 -0.04 2.03 2.03 2gqcA9 MET 1 HG2 0.03 -0.01 0.02 -0.04 2.63 2.63 2gqcA9 MET 1 HG3 0.03 0.01 0.03 -0.04 2.56 2.59 2gqcA9 MET 1 HE3 0.02 0.00 -0.01 -0.04 2.10 2.07 2gqcA9 SER 2 H 0.05 0.17 0.04 -0.55 8.46 8.17 2gqcA9 SER 2 HA 0.06 0.48 0.48 -0.75 4.49 4.76 2gqcA9 SER 2 HB2 0.04 -0.05 0.08 -0.04 3.95 3.98 2gqcA9 SER 2 HB3 0.04 -0.02 0.06 -0.04 3.93 3.98 2gqcA9 ALA 3 H 0.11 0.18 -1.00 -0.55 8.40 7.15 2gqcA9 ALA 3 HA 0.26 0.30 0.55 -0.75 4.34 4.69 2gqcA9 ALA 3 HB3 0.06 0.00 -0.02 -0.04 1.41 1.41 2gqcA9 VAL 4 H 0.20 0.19 -0.33 -0.55 8.24 7.75 2gqcA9 VAL 4 HA 0.36 0.19 0.89 -0.75 4.13 4.81 2gqcA9 VAL 4 HB 0.09 0.16 -0.11 -0.04 2.12 2.22 2gqcA9 VAL 4 HG13 -0.03 0.04 -0.26 -0.04 0.97 0.67 2gqcA9 VAL 4 HG23 0.03 0.02 0.03 -0.04 0.95 0.99 2gqcA9 GLN 5 H -0.58 0.18 0.06 -0.55 8.47 7.59 2gqcA9 GLN 5 HA -1.51 0.04 0.33 -0.75 4.36 2.48 2gqcA9 GLN 5 HB2 -2.26 0.01 0.07 -0.04 2.15 -0.08 2gqcA9 GLN 5 HB3 -0.68 0.02 0.13 -0.04 2.02 1.45 2gqcA9 GLN 5 HG2 -1.15 -0.02 -0.09 -0.04 2.40 1.09 2gqcA9 GLN 5 HG3 -0.57 -0.03 -0.07 -0.04 2.39 1.68 2gqcA9 GLN 5 HE21 -0.18 0.03 -0.20 -0.04 6.97 6.57 2gqcA9 GLN 5 HE22 -0.23 -0.02 -0.11 -0.04 7.69 7.28 2gqcA9 VAL 6 H -0.38 0.16 0.45 -0.55 8.24 7.91 2gqcA9 VAL 6 HA -0.18 0.14 0.54 -0.75 4.13 3.88 2gqcA9 VAL 6 HB -0.13 0.01 -0.16 -0.04 2.12 1.80 2gqcA9 VAL 6 HG13 -0.09 -0.01 -0.01 -0.04 0.97 0.81 2gqcA9 VAL 6 HG23 -0.08 -0.04 0.04 -0.04 0.95 0.83 2gqcA9 LEU 7 H -0.22 0.20 0.45 -0.55 8.37 8.26 2gqcA9 LEU 7 HA -0.07 0.22 0.94 -0.75 4.35 4.69 2gqcA9 LEU 7 HB2 -0.11 -0.08 0.03 -0.04 1.64 1.44 2gqcA9 LEU 7 HB3 -0.16 -0.01 0.05 -0.04 1.64 1.47 2gqcA9 LEU 7 HG -0.05 -0.00 0.05 -0.04 1.64 1.60 2gqcA9 LEU 7 HD13 -0.14 -0.00 -0.12 -0.04 0.93 0.63 2gqcA9 LEU 7 HD23 -0.76 -0.10 0.02 -0.04 0.89 0.01 2gqcA9 LYS 8 H -0.11 0.33 0.25 -0.55 8.42 8.33 2gqcA9 LYS 8 HA 0.13 -0.07 0.57 -0.75 4.32 4.21 2gqcA9 LYS 8 HB2 0.03 0.18 -0.02 -0.04 1.87 2.01 2gqcA9 LYS 8 HB3 -0.02 0.05 -0.10 -0.04 1.79 1.68 2gqcA9 LYS 8 HG2 0.05 -0.04 0.01 -0.04 1.46 1.44 2gqcA9 LYS 8 HG3 0.04 -0.03 -0.16 -0.04 1.46 1.27 2gqcA9 LYS 8 HD2 0.01 0.01 -0.12 -0.04 1.69 1.55 2gqcA9 LYS 8 HD3 -0.03 0.02 -0.20 -0.04 1.68 1.43 2gqcA9 LYS 8 HE2 -0.06 -0.09 -0.53 -0.04 2.99 2.28 2gqcA9 LYS 8 HE3 0.03 -0.01 -0.06 -0.04 2.99 2.91 2gqcA9 PHE 9 H 0.34 0.75 0.03 -0.55 8.34 8.91 2gqcA9 PHE 9 HA -0.06 0.20 0.95 -0.75 4.62 4.96 2gqcA9 PHE 9 HB2 -0.02 -0.04 0.07 -0.04 3.15 3.12 2gqcA9 PHE 9 HB3 -0.17 0.01 -0.03 -0.04 3.06 2.83 2gqcA9 PHE 9 HD2 -0.04 -0.06 -0.15 -0.04 7.28 6.98 2gqcA9 PHE 9 HE2 0.04 0.06 -0.20 -0.04 7.38 7.24 2gqcA9 PHE 9 HZ 0.06 0.04 -0.04 -0.04 7.32 7.34 2gqcA9 PRO 10 HA -0.01 0.06 0.40 -0.51 4.44 4.38 2gqcA9 PRO 10 HB2 0.05 -0.07 0.11 -0.04 2.28 2.33 2gqcA9 PRO 10 HB3 0.03 0.09 0.06 -0.04 2.02 2.16 2gqcA9 PRO 10 HG2 0.15 0.01 0.05 -0.04 2.03 2.20 2gqcA9 PRO 10 HG3 0.10 0.12 0.04 -0.04 2.03 2.24 2gqcA9 PRO 10 HD2 0.20 0.16 0.21 -0.04 3.68 4.20 2gqcA9 PRO 10 HD3 0.11 0.17 -0.17 -0.04 3.65 3.71 2gqcA9 LEU 11 H -0.11 0.03 0.45 -0.55 8.37 8.19 2gqcA9 LEU 11 HA -0.15 0.15 0.30 -0.75 4.35 3.88 2gqcA9 LEU 11 HB2 -0.13 0.08 0.15 -0.04 1.64 1.70 2gqcA9 LEU 11 HB3 -0.25 -0.20 0.25 -0.04 1.64 1.40 2gqcA9 LEU 11 HG -0.07 0.11 -0.09 -0.04 1.64 1.54 2gqcA9 LEU 11 HD13 -0.04 0.06 -0.35 -0.04 0.93 0.56 2gqcA9 LEU 11 HD23 -0.07 -0.02 -0.36 -0.04 0.89 0.40 2gqcA9 SER 12 H -0.03 -0.07 -0.56 -0.55 8.46 7.25 2gqcA9 SER 12 HA -0.02 0.17 0.59 -0.75 4.49 4.48 2gqcA9 SER 12 HB2 -0.02 0.08 0.07 -0.04 3.95 4.05 2gqcA9 SER 12 HB3 -0.01 -0.05 0.04 -0.04 3.93 3.87 2gqcA9 VAL 13 H -0.00 0.52 -0.15 -0.55 8.24 8.06 2gqcA9 VAL 13 HA 0.01 0.24 0.90 -0.75 4.13 4.53 2gqcA9 VAL 13 HB 0.02 0.01 0.09 -0.04 2.12 2.20 2gqcA9 VAL 13 HG13 0.02 0.01 -0.23 -0.04 0.97 0.73 2gqcA9 VAL 13 HG23 0.05 0.01 -0.22 -0.04 0.95 0.75 2gqcA9 ASP 14 H 0.03 0.20 0.10 -0.55 8.40 8.18 2gqcA9 ASP 14 HA 0.04 0.15 0.60 -0.75 4.63 4.67 2gqcA9 ASP 14 HB2 0.03 0.08 0.16 -0.04 2.71 2.93 2gqcA9 ASP 14 HB3 0.03 0.03 0.24 -0.04 2.70 2.97 2gqcA9 LEU 15 H 0.06 0.86 -0.09 -0.55 8.37 8.66 2gqcA9 LEU 15 HA 0.15 0.05 0.41 -0.75 4.35 4.20 2gqcA9 LEU 15 HB2 0.23 -0.17 0.05 -0.04 1.64 1.71 2gqcA9 LEU 15 HB3 0.11 0.08 -0.15 -0.04 1.64 1.64 2gqcA9 LEU 15 HG 0.06 0.25 0.12 -0.04 1.64 2.04 2gqcA9 LEU 15 HD13 0.19 -0.01 -0.22 -0.04 0.93 0.85 2gqcA9 LEU 15 HD23 -0.05 0.10 -0.34 -0.04 0.89 0.56 2gqcA9 ALA 16 H 0.08 0.13 -0.64 -0.55 8.40 7.42 2gqcA9 ALA 16 HA 0.09 0.04 0.33 -0.75 4.34 4.05 2gqcA9 ALA 16 HB3 0.06 0.05 0.02 -0.04 1.41 1.49 2gqcA9 GLY 17 H 0.09 0.33 -0.42 -0.55 8.43 7.87 2gqcA9 GLY 17 HA2 0.06 0.16 0.55 -0.51 4.01 4.28 2gqcA9 GLY 17 HA3 0.07 0.09 0.29 -0.51 4.01 3.95 2gqcA9 PHE 18 H 0.23 0.19 -0.04 -0.55 8.34 8.16 2gqcA9 PHE 18 HA 0.03 0.21 0.77 -0.75 4.62 4.88 2gqcA9 PHE 18 HB2 0.05 0.01 0.11 -0.04 3.15 3.28 2gqcA9 PHE 18 HB3 0.08 -0.03 0.19 -0.04 3.06 3.26 2gqcA9 PHE 18 HD2 0.03 -0.04 0.17 -0.04 7.28 7.39 2gqcA9 PHE 18 HE2 0.02 -0.00 0.03 -0.04 7.38 7.39 2gqcA9 PHE 18 HZ 0.01 0.01 0.04 -0.04 7.32 7.34 2gqcA9 VAL 19 H 0.19 0.64 0.24 -0.55 8.24 8.77 2gqcA9 VAL 19 HA -0.20 0.05 0.38 -0.75 4.13 3.61 2gqcA9 VAL 19 HB 0.26 -0.04 0.06 -0.04 2.12 2.36 2gqcA9 VAL 19 HG13 0.13 0.01 -0.21 -0.04 0.97 0.85 2gqcA9 VAL 19 HG23 -0.29 0.01 -0.05 -0.04 0.95 0.58 2gqcA9 GLY 20 H 0.11 0.17 -0.52 -0.55 8.43 7.64 2gqcA9 GLY 20 HA2 0.05 0.02 0.33 -0.51 4.01 3.90 2gqcA9 GLY 20 HA3 0.07 0.39 0.25 -0.51 4.01 4.20 2gqcA9 LEU 21 H 0.17 0.06 -0.74 -0.55 8.37 7.31 2gqcA9 LEU 21 HA 0.09 0.08 0.28 -0.75 4.35 4.04 2gqcA9 LEU 21 HB2 0.17 0.28 0.33 -0.04 1.64 2.37 2gqcA9 LEU 21 HB3 0.47 0.10 0.24 -0.04 1.64 2.41 2gqcA9 LEU 21 HG 0.09 0.01 0.05 -0.04 1.64 1.75 2gqcA9 LEU 21 HD13 -0.06 0.00 0.09 -0.04 0.93 0.92 2gqcA9 LEU 21 HD23 0.28 0.00 -0.41 -0.04 0.89 0.72 2gqcA9 LEU 22 H 0.10 0.39 -0.28 -0.55 8.37 8.03 2gqcA9 LEU 22 HA 0.06 0.16 0.57 -0.75 4.35 4.39 2gqcA9 LEU 22 HB2 0.03 -0.05 -0.02 -0.04 1.64 1.56 2gqcA9 LEU 22 HB3 0.10 0.01 -0.02 -0.04 1.64 1.69 2gqcA9 LEU 22 HG -0.07 0.23 0.15 -0.04 1.64 1.91 2gqcA9 LEU 22 HD13 -0.28 -0.03 -0.13 -0.04 0.93 0.46 2gqcA9 LEU 22 HD23 -0.56 -0.02 -0.12 -0.04 0.89 0.15 2gqcA9 ARG 23 H 0.03 0.47 -0.11 -0.55 8.46 8.29 2gqcA9 ARG 23 HA 0.03 -0.04 0.60 -0.75 4.34 4.18 2gqcA9 ARG 23 HB2 0.01 0.12 0.09 -0.04 1.90 2.08 2gqcA9 ARG 23 HB3 0.03 0.09 0.17 -0.04 1.80 2.05 2gqcA9 ARG 23 HG2 0.01 -0.02 0.02 -0.04 1.67 1.63 2gqcA9 ARG 23 HG3 0.02 -0.07 -0.06 -0.04 1.67 1.52 2gqcA9 ARG 23 HD2 0.03 -0.01 -0.09 -0.04 3.22 3.11 2gqcA9 ARG 23 HD3 0.01 0.08 -0.51 -0.04 3.22 2.77 2gqcA9 ARG 24 H 0.03 0.29 -0.60 -0.55 8.46 7.63 2gqcA9 ARG 24 HA 0.01 0.04 0.35 -0.75 4.34 3.98 2gqcA9 ARG 24 HB2 0.03 0.35 0.12 -0.04 1.90 2.36 2gqcA9 ARG 24 HB3 0.01 -0.06 0.03 -0.04 1.80 1.74 2gqcA9 ARG 24 HG2 0.03 0.43 0.06 -0.04 1.67 2.15 2gqcA9 ARG 24 HG3 0.03 -0.09 -0.03 -0.04 1.67 1.54 2gqcA9 ARG 24 HD2 0.01 -0.01 -0.05 -0.04 3.22 3.13 2gqcA9 ARG 24 HD3 0.02 -0.07 -0.04 -0.04 3.22 3.09 2gqcA9 LEU 25 H -0.00 -0.01 -0.62 -0.55 8.37 7.19 2gqcA9 LEU 25 HA -0.06 0.11 0.47 -0.75 4.35 4.12 2gqcA9 LEU 25 HB2 -0.10 0.01 0.13 -0.04 1.64 1.64 2gqcA9 LEU 25 HB3 -0.09 0.04 0.23 -0.04 1.64 1.78 2gqcA9 LEU 25 HG -0.22 0.03 -0.15 -0.04 1.64 1.26 2gqcA9 LEU 25 HD13 -0.25 -0.00 -0.04 -0.04 0.93 0.59 2gqcA9 LEU 25 HD23 -0.82 -0.03 -0.02 -0.04 0.89 -0.01 2gqcA9 ASN 26 H -0.03 0.11 0.10 -0.55 8.53 8.16 2gqcA9 ASN 26 HA -0.03 0.11 0.14 -0.75 4.76 4.22 2gqcA9 ASN 26 HB2 -0.04 -0.05 0.17 -0.04 2.88 2.92 2gqcA9 ASN 26 HB3 -0.05 0.38 0.31 -0.04 2.79 3.39 2gqcA9 ASN 26 HD21 -0.03 0.00 -0.02 -0.04 7.03 6.94 2gqcA9 ASN 26 HD22 -0.03 -0.04 -0.07 -0.04 7.74 7.56 2gqcA9 VAL 27 H 0.00 0.12 0.23 -0.55 8.24 8.03 2gqcA9 VAL 27 HA 0.01 -0.05 0.28 -0.75 4.13 3.62 2gqcA9 VAL 27 HB -0.11 0.09 0.09 -0.04 2.12 2.16 2gqcA9 VAL 27 HG13 -0.22 -0.03 0.02 -0.04 0.97 0.70 2gqcA9 VAL 27 HG23 -0.01 -0.00 0.05 -0.04 0.95 0.95 2gqcA9 PRO 28 HA -0.08 0.19 0.56 -0.51 4.44 4.60 2gqcA9 PRO 28 HB2 0.03 0.00 0.18 -0.04 2.28 2.45 2gqcA9 PRO 28 HB3 -0.01 0.10 -0.07 -0.04 2.02 1.99 2gqcA9 PRO 28 HG2 0.14 -0.00 -0.16 -0.04 2.03 1.97 2gqcA9 PRO 28 HG3 0.04 0.02 -0.09 -0.04 2.03 1.96 2gqcA9 PRO 28 HD2 0.30 0.02 -0.04 -0.04 3.68 3.92 2gqcA9 PRO 28 HD3 0.03 0.00 -0.23 -0.04 3.65 3.41 2gqcA9 HIS 29 H -0.56 0.21 -0.30 -0.55 8.41 7.22 2gqcA9 HIS 29 HA 0.04 0.31 0.79 -0.75 4.63 5.02 2gqcA9 HIS 29 HB2 0.05 -0.08 -0.13 -0.04 3.26 3.06 2gqcA9 HIS 29 HB3 0.03 0.01 -0.31 -0.04 3.20 2.89 2gqcA9 HIS 29 HD2 -0.04 0.02 -0.16 -0.04 6.97 6.75 2gqcA9 HIS 29 HE1 -0.31 -0.01 -0.16 -0.04 7.75 7.23 2gqcA9 ARG 30 H 0.23 0.35 0.15 -0.55 8.46 8.64 2gqcA9 ARG 30 HA 0.04 0.16 0.88 -0.75 4.34 4.67 2gqcA9 ARG 30 HB2 -0.02 0.07 0.12 -0.04 1.90 2.04 2gqcA9 ARG 30 HB3 0.12 0.05 0.25 -0.04 1.80 2.18 2gqcA9 ARG 30 HG2 -0.35 -0.05 -0.44 -0.04 1.67 0.80 2gqcA9 ARG 30 HG3 -0.21 0.04 0.01 -0.04 1.67 1.46 2gqcA9 ARG 30 HD2 -0.32 0.04 -0.01 -0.04 3.22 2.88 2gqcA9 ARG 30 HD3 -0.76 -0.06 -0.11 -0.04 3.22 2.25 2gqcA9 VAL 31 H 0.06 0.23 0.18 -0.55 8.24 8.16 2gqcA9 VAL 31 HA 0.33 0.38 1.06 -0.75 4.13 5.14 2gqcA9 VAL 31 HB 0.16 0.00 0.13 -0.04 2.12 2.36 2gqcA9 VAL 31 HG13 0.43 -0.02 -0.10 -0.04 0.97 1.24 2gqcA9 VAL 31 HG23 0.19 -0.01 -0.21 -0.04 0.95 0.88 2gqcA9 SER 32 H 0.33 0.72 0.38 -0.55 8.46 9.34 2gqcA9 SER 32 HA 0.02 0.21 0.69 -0.75 4.49 4.65 2gqcA9 SER 32 HB2 0.44 -0.03 -0.05 -0.04 3.95 4.27 2gqcA9 SER 32 HB3 0.03 -0.08 0.12 -0.04 3.93 3.96 2gqcA9 GLU 33 H 0.09 0.23 0.06 -0.55 8.60 8.44 2gqcA9 GLU 33 HA 0.04 0.14 0.80 -0.75 4.29 4.52 2gqcA9 GLU 33 HB2 -0.00 -0.02 -0.06 -0.04 2.09 1.96 2gqcA9 GLU 33 HB3 -0.02 0.07 -0.05 -0.04 1.99 1.95 2gqcA9 GLU 33 HG2 0.02 -0.06 0.03 -0.04 2.34 2.29 2gqcA9 GLU 33 HG3 0.02 0.00 0.12 -0.04 2.34 2.44 2gqcA9 GLU 34 H 0.09 0.51 0.16 -0.55 8.60 8.80 2gqcA9 GLU 34 HA 0.09 0.17 0.93 -0.75 4.29 4.72 2gqcA9 GLU 34 HB2 0.06 0.03 0.04 -0.04 2.09 2.18 2gqcA9 GLU 34 HB3 0.06 0.05 -0.01 -0.04 1.99 2.05 2gqcA9 GLU 34 HG2 0.44 -0.14 -0.21 -0.04 2.34 2.39 2gqcA9 GLU 34 HG3 0.31 0.04 -0.09 -0.04 2.34 2.56 2gqcA9 SER 35 H 0.03 0.23 0.15 -0.55 8.46 8.33 2gqcA9 SER 35 HA 0.01 0.06 0.32 -0.75 4.49 4.13 2gqcA9 SER 35 HB2 -0.00 0.18 -0.23 -0.04 3.95 3.85 2gqcA9 SER 35 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 2gqcA9 GLY 36 H 0.01 0.04 -0.82 -0.55 8.43 7.11 2gqcA9 GLY 36 HA2 -0.01 0.01 0.16 -0.51 4.01 3.66 2gqcA9 GLY 36 HA3 -0.01 0.22 0.73 -0.51 4.01 4.45 2gqcA9 GLN 37 H -0.01 0.48 -0.12 -0.55 8.47 8.27 2gqcA9 GLN 37 HA -0.08 -0.03 0.50 -0.75 4.36 3.99 2gqcA9 GLN 37 HB2 -0.04 0.16 -0.12 -0.04 2.15 2.10 2gqcA9 GLN 37 HB3 -0.04 -0.19 0.23 -0.04 2.02 1.98 2gqcA9 GLN 37 HG2 -0.01 0.06 -0.41 -0.04 2.40 2.00 2gqcA9 GLN 37 HG3 -0.01 0.16 -0.08 -0.04 2.39 2.42 2gqcA9 GLN 37 HE21 0.02 0.01 -0.08 -0.04 6.97 6.87 2gqcA9 GLN 37 HE22 -0.00 0.04 -0.11 -0.04 7.69 7.57 2gqcA9 GLN 38 H -0.28 0.09 0.25 -0.55 8.47 7.98 2gqcA9 GLN 38 HA -0.13 0.19 0.91 -0.75 4.36 4.57 2gqcA9 GLN 38 HB2 -1.77 0.14 0.22 -0.04 2.15 0.71 2gqcA9 GLN 38 HB3 -1.03 0.08 0.16 -0.04 2.02 1.19 2gqcA9 GLN 38 HG2 -0.29 0.06 0.08 -0.04 2.40 2.22 2gqcA9 GLN 38 HG3 -0.33 -0.16 0.16 -0.04 2.39 2.02 2gqcA9 GLN 38 HE21 -0.09 0.01 0.02 -0.04 6.97 6.87 2gqcA9 GLN 38 HE22 -0.13 0.01 0.03 -0.04 7.69 7.56 2gqcA9 VAL 39 H 0.21 0.69 0.22 -0.55 8.24 8.81 2gqcA9 VAL 39 HA 0.19 0.11 1.14 -0.75 4.13 4.81 2gqcA9 VAL 39 HB 0.43 -0.13 -0.10 -0.04 2.12 2.28 2gqcA9 VAL 39 HG13 -0.21 0.11 -0.09 -0.04 0.97 0.74 2gqcA9 VAL 39 HG23 0.05 -0.05 -0.41 -0.04 0.95 0.49 2gqcA9 LEU 40 H 0.06 0.85 0.14 -0.55 8.37 8.88 2gqcA9 LEU 40 HA 0.35 0.67 1.05 -0.75 4.35 5.67 2gqcA9 LEU 40 HB2 -0.26 -0.01 -0.31 -0.04 1.64 1.02 2gqcA9 LEU 40 HB3 -0.18 -0.14 -0.21 -0.04 1.64 1.07 2gqcA9 LEU 40 HG -0.72 0.10 -0.18 -0.04 1.64 0.80 2gqcA9 LEU 40 HD13 -0.89 -0.00 -0.18 -0.04 0.93 -0.18 2gqcA9 LEU 40 HD23 -0.08 0.00 -0.44 -0.04 0.89 0.33 2gqcA9 TRP 41 H 0.48 0.59 0.18 -0.55 7.97 8.67 2gqcA9 TRP 41 HA -0.00 0.23 0.90 -0.75 4.62 5.00 2gqcA9 TRP 41 HB2 0.03 0.02 0.05 -0.04 3.23 3.29 2gqcA9 TRP 41 HB3 0.01 -0.10 -0.68 -0.04 3.23 2.42 2gqcA9 TRP 41 HD1 0.04 -0.00 -0.53 -0.04 7.22 6.68 2gqcA9 TRP 41 HE1 0.04 -0.10 -0.36 -0.04 10.20 9.74 2gqcA9 TRP 41 HE3 0.01 0.43 -0.29 -0.04 7.59 7.69 2gqcA9 TRP 41 HZ2 0.01 -0.06 -0.12 -0.04 7.44 7.24 2gqcA9 TRP 41 HZ3 0.01 0.05 0.02 -0.04 7.13 7.17 2gqcA9 TRP 41 HH2 0.01 0.01 -0.04 -0.04 7.19 7.13 2gqcA9 VAL 42 H 0.08 0.07 0.03 -0.55 8.24 7.88 2gqcA9 VAL 42 HA 0.13 0.68 0.42 -0.75 4.13 4.60 2gqcA9 VAL 42 HB 0.12 -0.00 0.25 -0.04 2.12 2.45 2gqcA9 VAL 42 HG13 0.15 0.06 0.19 -0.04 0.97 1.32 2gqcA9 VAL 42 HG23 0.14 -0.05 -0.21 -0.04 0.95 0.79 2gqcA9 PRO 43 HA -0.01 0.21 0.61 -0.51 4.44 4.74 2gqcA9 PRO 43 HB2 -0.04 -0.48 -0.08 -0.04 2.28 1.64 2gqcA9 PRO 43 HB3 -0.06 0.08 -0.11 -0.04 2.02 1.88 2gqcA9 PRO 43 HG2 -0.02 0.11 -0.12 -0.04 2.03 1.96 2gqcA9 PRO 43 HG3 -0.06 0.04 0.00 -0.04 2.03 1.97 2gqcA9 PRO 43 HD2 0.06 0.03 0.01 -0.04 3.68 3.74 2gqcA9 PRO 43 HD3 0.01 -0.13 0.23 -0.04 3.65 3.71 2gqcA9 ASP 44 H -0.02 -0.17 -0.04 -0.55 8.40 7.62 2gqcA9 ASP 44 HA 0.02 0.58 0.49 -0.75 4.63 4.96 2gqcA9 ASP 44 HB2 0.00 0.09 -0.20 -0.04 2.71 2.56 2gqcA9 ASP 44 HB3 -0.00 -0.39 0.17 -0.04 2.70 2.44 2gqcA9 GLU 45 H -0.02 -0.22 0.19 -0.55 8.60 8.00 2gqcA9 GLU 45 HA -0.03 0.22 0.49 -0.75 4.29 4.22 2gqcA9 GLU 45 HB2 -0.01 0.25 0.02 -0.04 2.09 2.31 2gqcA9 GLU 45 HB3 -0.01 -0.12 0.08 -0.04 1.99 1.90 2gqcA9 GLU 45 HG2 -0.02 -0.02 -0.22 -0.04 2.34 2.04 2gqcA9 GLU 45 HG3 -0.02 0.06 0.07 -0.04 2.34 2.41 2gqcA9 ARG 46 H -0.02 0.22 0.22 -0.55 8.46 8.32 2gqcA9 ARG 46 HA -0.03 0.24 0.72 -0.75 4.34 4.52 2gqcA9 ARG 46 HB2 -0.03 0.09 0.11 -0.04 1.90 2.03 2gqcA9 ARG 46 HB3 -0.02 0.07 0.13 -0.04 1.80 1.94 2gqcA9 ARG 46 HG2 -0.01 0.10 0.04 -0.04 1.67 1.75 2gqcA9 ARG 46 HG3 -0.02 -0.26 0.13 -0.04 1.67 1.47 2gqcA9 ARG 46 HD2 -0.02 0.05 -0.08 -0.04 3.22 3.13 2gqcA9 ARG 46 HD3 -0.03 -0.04 -0.50 -0.04 3.22 2.60 2gqcA9 LEU 47 H -0.03 -0.15 0.06 -0.55 8.37 7.70 2gqcA9 LEU 47 HA -0.05 0.21 0.39 -0.75 4.35 4.14 2gqcA9 LEU 47 HB2 -0.02 0.03 0.08 -0.04 1.64 1.69 2gqcA9 LEU 47 HB3 -0.03 -0.16 -0.06 -0.04 1.64 1.36 2gqcA9 LEU 47 HG -0.03 0.04 0.01 -0.04 1.64 1.63 2gqcA9 LEU 47 HD13 0.01 0.07 -0.10 -0.04 0.93 0.87 2gqcA9 LEU 47 HD23 -0.06 0.03 -0.07 -0.04 0.89 0.75 2gqcA9 ALA 48 H -0.05 -0.07 -0.42 -0.55 8.40 7.32 2gqcA9 ALA 48 HA -0.08 0.04 0.29 -0.75 4.34 3.84 2gqcA9 ALA 48 HB3 -0.06 0.09 -0.02 -0.04 1.41 1.38 2gqcA9 GLU 49 H -0.07 0.25 -0.56 -0.55 8.60 7.68 2gqcA9 GLU 49 HA -0.07 0.10 0.37 -0.75 4.29 3.94 2gqcA9 GLU 49 HB2 -0.07 0.09 0.06 -0.04 2.09 2.14 2gqcA9 GLU 49 HB3 -0.06 0.03 0.04 -0.04 1.99 1.96 2gqcA9 GLU 49 HG2 -0.05 0.01 -0.02 -0.04 2.34 2.24 2gqcA9 GLU 49 HG3 -0.05 0.02 0.05 -0.04 2.34 2.32 2gqcA9 GLN 50 H -0.10 0.18 -0.12 -0.55 8.47 7.88 2gqcA9 GLN 50 HA -0.14 0.06 0.40 -0.75 4.36 3.92 2gqcA9 GLN 50 HB2 -0.09 0.01 0.11 -0.04 2.15 2.13 2gqcA9 GLN 50 HB3 -0.10 -0.01 0.23 -0.04 2.02 2.10 2gqcA9 GLN 50 HG2 -0.06 -0.04 -0.00 -0.04 2.40 2.25 2gqcA9 GLN 50 HG3 -0.19 0.06 -0.33 -0.04 2.39 1.89 2gqcA9 GLN 50 HE21 0.05 0.02 -0.01 -0.04 6.97 6.98 2gqcA9 GLN 50 HE22 0.02 0.01 -0.03 -0.04 7.69 7.65 2gqcA9 VAL 51 H -0.20 0.28 -0.58 -0.55 8.24 7.20 2gqcA9 VAL 51 HA -1.03 0.11 0.09 -0.75 4.13 2.56 2gqcA9 VAL 51 HB -0.19 0.03 -0.10 -0.04 2.12 1.82 2gqcA9 VAL 51 HG13 -0.12 0.01 -0.07 -0.04 0.97 0.76 2gqcA9 VAL 51 HG23 -0.18 0.03 -0.19 -0.04 0.95 0.56 2gqcA9 ARG 52 H -0.13 0.43 0.07 -0.55 8.46 8.28 2gqcA9 ARG 52 HA 0.08 0.11 0.43 -0.75 4.34 4.20 2gqcA9 ARG 52 HB2 0.21 -0.01 0.08 -0.04 1.90 2.14 2gqcA9 ARG 52 HB3 -0.02 -0.04 0.04 -0.04 1.80 1.74 2gqcA9 ARG 52 HG2 -0.03 0.07 0.16 -0.04 1.67 1.83 2gqcA9 ARG 52 HG3 0.06 0.01 -0.15 -0.04 1.67 1.55 2gqcA9 ARG 52 HD2 0.08 -0.07 0.06 -0.04 3.22 3.25 2gqcA9 ARG 52 HD3 -0.02 0.09 -0.11 -0.04 3.22 3.14 2gqcA9 GLU 53 H -0.07 0.28 -0.13 -0.55 8.60 8.13 2gqcA9 GLU 53 HA 0.02 0.08 0.22 -0.75 4.29 3.85 2gqcA9 GLU 53 HB2 -0.06 0.40 0.12 -0.04 2.09 2.51 2gqcA9 GLU 53 HB3 -0.03 -0.04 0.07 -0.04 1.99 1.96 2gqcA9 GLU 53 HG2 -0.00 -0.00 -0.00 -0.04 2.34 2.29 2gqcA9 GLU 53 HG3 -0.03 -0.06 0.13 -0.04 2.34 2.34 2gqcA9 LEU 54 H -0.09 0.24 -0.37 -0.55 8.37 7.61 2gqcA9 LEU 54 HA 0.04 0.20 1.09 -0.75 4.35 4.94 2gqcA9 LEU 54 HB2 -0.10 0.43 0.24 -0.04 1.64 2.17 2gqcA9 LEU 54 HB3 -0.04 -0.08 0.14 -0.04 1.64 1.62 2gqcA9 LEU 54 HG -0.45 0.03 -0.00 -0.04 1.64 1.17 2gqcA9 LEU 54 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.58 2gqcA9 LEU 54 HD23 -0.37 -0.01 0.02 -0.04 0.89 0.49 2gqcA9 TYR 55 H 0.03 0.33 -0.18 -0.55 8.29 7.93 2gqcA9 TYR 55 HA 0.07 -0.02 0.43 -0.75 4.56 4.29 2gqcA9 TYR 55 HB2 0.09 0.15 0.23 -0.04 3.06 3.49 2gqcA9 TYR 55 HB3 0.08 -0.05 0.04 -0.04 2.98 3.02 2gqcA9 TYR 55 HD2 0.04 -0.11 -0.04 -0.04 7.15 7.00 2gqcA9 TYR 55 HE2 0.03 -0.02 -0.04 -0.04 6.85 6.78 2gqcA9 ARG 56 H 0.18 0.29 -0.44 -0.55 8.46 7.94 2gqcA9 ARG 56 HA 0.10 0.09 0.32 -0.75 4.34 4.10 2gqcA9 ARG 56 HB2 -0.13 -0.09 0.10 -0.04 1.90 1.73 2gqcA9 ARG 56 HB3 -0.05 0.03 0.10 -0.04 1.80 1.84 2gqcA9 ARG 56 HG2 0.07 0.14 0.11 -0.04 1.67 1.94 2gqcA9 ARG 56 HG3 0.03 0.03 -0.22 -0.04 1.67 1.47 2gqcA9 ARG 56 HD2 -0.06 -0.01 -0.07 -0.04 3.22 3.05 2gqcA9 ARG 56 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 2gqcA9 ARG 57 H 0.18 0.28 -0.66 -0.55 8.46 7.70 2gqcA9 ARG 57 HA 0.04 0.07 0.77 -0.75 4.34 4.48 2gqcA9 ARG 57 HB2 0.14 0.02 -0.00 -0.04 1.90 2.01 2gqcA9 ARG 57 HB3 0.05 -0.06 -0.04 -0.04 1.80 1.71 2gqcA9 ARG 57 HG2 0.10 -0.19 -0.41 -0.04 1.67 1.13 2gqcA9 ARG 57 HG3 0.28 0.02 0.08 -0.04 1.67 2.01 2gqcA9 ARG 57 HD2 0.06 -0.09 -0.04 -0.04 3.22 3.11 2gqcA9 ARG 57 HD3 0.07 0.26 0.11 -0.04 3.22 3.62 2gqcA9 TYR 58 H 0.33 0.70 0.24 -0.55 8.29 9.01 2gqcA9 TYR 58 HA 0.03 0.32 1.01 -0.75 4.56 5.16 2gqcA9 TYR 58 HB2 0.06 0.02 0.22 -0.04 3.06 3.32 2gqcA9 TYR 58 HB3 0.04 0.00 0.03 -0.04 2.98 3.01 2gqcA9 TYR 58 HD2 0.02 -0.08 -0.12 -0.04 7.15 6.93 2gqcA9 TYR 58 HE2 0.01 -0.01 -0.03 -0.04 6.85 6.78 2gqcA9 PRO 59 HA 0.08 0.07 0.46 -0.51 4.44 4.55 2gqcA9 PRO 59 HB2 0.12 0.01 0.08 -0.04 2.28 2.45 2gqcA9 PRO 59 HB3 -0.03 0.06 0.07 -0.04 2.02 2.09 2gqcA9 PRO 59 HG2 0.57 0.03 -0.08 -0.04 2.03 2.50 2gqcA9 PRO 59 HG3 0.20 0.04 0.04 -0.04 2.03 2.28 2gqcA9 PRO 59 HD2 0.28 0.40 -0.05 -0.04 3.68 4.27 2gqcA9 PRO 59 HD3 0.24 0.08 0.09 -0.04 3.65 4.02 2gqcA9 GLU 60 H 0.12 0.09 -0.28 -0.55 8.60 7.98 2gqcA9 GLU 60 HA 0.02 0.25 0.97 -0.75 4.29 4.77 2gqcA9 GLU 60 HB2 0.03 -0.05 -0.01 -0.04 2.09 2.02 2gqcA9 GLU 60 HB3 0.07 0.12 0.06 -0.04 1.99 2.20 2gqcA9 GLU 60 HG2 0.04 0.29 0.10 -0.04 2.34 2.73 2gqcA9 GLU 60 HG3 0.03 -0.17 0.17 -0.04 2.34 2.33 2gqcA9 GLY 61 H 0.08 -0.15 -0.70 -0.55 8.43 7.11 2gqcA9 GLY 61 HA2 -0.00 0.18 0.45 -0.51 4.01 4.12 2gqcA9 GLY 61 HA3 -0.02 0.29 0.02 -0.51 4.01 3.80 2gqcA9 ASP 62 H 0.01 -0.23 -1.05 -0.55 8.40 6.59 2gqcA9 ASP 62 HA -0.00 0.11 0.33 -0.75 4.63 4.32 2gqcA9 ASP 62 HB2 0.02 0.24 -0.08 -0.04 2.71 2.85 2gqcA9 ASP 62 HB3 0.00 -0.11 -0.06 -0.04 2.70 2.49 2gqcA9 PRO 63 HA -0.01 0.10 0.43 -0.51 4.44 4.45 2gqcA9 PRO 63 HB2 -0.00 0.01 0.15 -0.04 2.28 2.39 2gqcA9 PRO 63 HB3 -0.01 0.01 0.15 -0.04 2.02 2.13 2gqcA9 PRO 63 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 2gqcA9 PRO 63 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2gqcA9 PRO 63 HD2 -0.00 0.08 0.17 -0.04 3.68 3.89 2gqcA9 PRO 63 HD3 -0.01 0.17 0.10 -0.04 3.65 3.87 2gqcA9 GLN 64 H -0.00 0.90 -0.60 -0.55 8.47 8.21 2gqcA9 GLN 64 HA -0.00 0.12 0.70 -0.75 4.36 4.42 2gqcA9 GLN 64 HB2 -0.00 -0.02 -0.24 -0.04 2.15 1.84 2gqcA9 GLN 64 HB3 -0.00 -0.02 0.01 -0.04 2.02 1.97 2gqcA9 GLN 64 HG2 -0.00 -0.01 -0.12 -0.04 2.40 2.23 2gqcA9 GLN 64 HG3 -0.00 -0.02 0.05 -0.04 2.39 2.37 2gqcA9 GLN 64 HE21 -0.00 -0.05 -0.01 -0.04 6.97 6.86 2gqcA9 GLN 64 HE22 -0.01 0.15 0.01 -0.04 7.69 7.80 2gqcA9 ALA 65 H -0.00 0.19 0.02 -0.55 8.40 8.07 2gqcA9 ALA 65 HA 0.00 0.19 0.96 -0.75 4.34 4.74 2gqcA9 ALA 65 HB3 0.01 0.02 0.09 -0.04 1.41 1.49 2gqcA9 THR 66 H 0.01 0.67 0.37 -0.55 8.28 8.78 2gqcA9 THR 66 HA -0.01 0.16 0.46 -0.75 4.39 4.26 2gqcA9 THR 66 HB 0.01 0.03 0.00 -0.04 4.32 4.32 2gqcA9 THR 66 HG23 0.01 0.07 -0.27 -0.04 1.22 0.99 2gqcA9 LEU 67 H -0.02 -0.05 0.01 -0.55 8.37 7.76 2gqcA9 LEU 67 HA -0.05 0.05 0.43 -0.75 4.35 4.02 2gqcA9 LEU 67 HB2 -0.04 0.49 0.36 -0.04 1.64 2.41 2gqcA9 LEU 67 HB3 -0.04 -0.08 0.13 -0.04 1.64 1.61 2gqcA9 LEU 67 HG -0.08 -0.12 0.00 -0.04 1.64 1.40 2gqcA9 LEU 67 HD13 -0.14 -0.05 0.22 -0.04 0.93 0.91 2gqcA9 LEU 67 HD23 -0.07 0.01 0.03 -0.04 0.89 0.82 2gqcA9 GLU 68 H -0.03 0.21 0.22 -0.55 8.60 8.45 2gqcA9 GLU 68 HA -0.02 0.02 0.38 -0.75 4.29 3.91 2gqcA9 GLU 68 HB2 -0.03 0.18 -0.11 -0.04 2.09 2.09 2gqcA9 GLU 68 HB3 -0.02 0.01 0.31 -0.04 1.99 2.25 2gqcA9 GLU 68 HG2 -0.02 0.02 0.03 -0.04 2.34 2.32 2gqcA9 GLU 68 HG3 -0.01 -0.02 0.10 -0.04 2.34 2.37 2gqcA9 ALA 69 H -0.02 -0.09 -0.20 -0.55 8.40 7.55 2gqcA9 ALA 69 HA -0.02 0.24 0.77 -0.75 4.34 4.57 2gqcA9 ALA 69 HB3 -0.02 0.03 -0.03 -0.04 1.41 1.35 2gqcA9 ALA 70 H -0.03 -0.09 0.01 -0.55 8.40 7.75 2gqcA9 ALA 70 HA -0.05 0.14 0.20 -0.75 4.34 3.87 2gqcA9 ALA 70 HB3 -0.10 0.05 0.10 -0.04 1.41 1.41