============================================================================= 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 3.485 -7.872 -1.754 -99.200 -91.000 PHE 18 1.000 -2.569 -2.083 2.130 -99.200 -91.000 HIS 29 0.900 2.981 -2.160 -5.788 -99.200 -91.000 TRP 41 1.040 9.998 -1.491 -0.652 -99.200 -91.000 TRP6 41 1.020 12.025 -1.302 0.516 -99.200 -91.000 TYR 55 0.840 -2.310 4.987 -2.810 -99.200 -91.000 TYR 58 0.840 -9.555 10.016 3.740 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqcA15 MET 1 HA 0.02 0.00 0.19 -0.75 4.52 3.98 2gqcA15 MET 1 HB2 0.00 0.02 0.04 -0.04 2.15 2.17 2gqcA15 MET 1 HB3 0.01 -0.13 0.09 -0.04 2.03 1.96 2gqcA15 MET 1 HG2 0.01 0.06 -0.31 -0.04 2.63 2.35 2gqcA15 MET 1 HG3 0.00 0.01 -0.06 -0.04 2.56 2.47 2gqcA15 MET 1 HE3 -0.01 0.01 -0.06 -0.04 2.10 2.00 2gqcA15 SER 2 H 0.04 0.08 0.06 -0.55 8.46 8.09 2gqcA15 SER 2 HA 0.04 0.10 0.35 -0.75 4.49 4.23 2gqcA15 SER 2 HB2 0.03 0.00 0.17 -0.04 3.95 4.11 2gqcA15 SER 2 HB3 0.02 0.13 0.02 -0.04 3.93 4.06 2gqcA15 ALA 3 H 0.09 0.16 -0.07 -0.55 8.40 8.03 2gqcA15 ALA 3 HA 0.18 0.10 0.39 -0.75 4.34 4.25 2gqcA15 ALA 3 HB3 0.07 0.04 -0.02 -0.04 1.41 1.46 2gqcA15 VAL 4 H 0.16 0.22 -0.10 -0.55 8.24 7.97 2gqcA15 VAL 4 HA 0.39 0.17 0.82 -0.75 4.13 4.76 2gqcA15 VAL 4 HB 0.09 0.02 -0.05 -0.04 2.12 2.13 2gqcA15 VAL 4 HG13 0.01 0.09 -0.22 -0.04 0.97 0.81 2gqcA15 VAL 4 HG23 0.03 0.04 -0.01 -0.04 0.95 0.98 2gqcA15 GLN 5 H -0.16 0.16 0.09 -0.55 8.47 8.02 2gqcA15 GLN 5 HA -1.39 0.03 0.32 -0.75 4.36 2.56 2gqcA15 GLN 5 HB2 -1.71 0.01 0.10 -0.04 2.15 0.50 2gqcA15 GLN 5 HB3 -0.59 0.02 0.10 -0.04 2.02 1.51 2gqcA15 GLN 5 HG2 -1.84 -0.02 -0.12 -0.04 2.40 0.38 2gqcA15 GLN 5 HG3 -0.71 -0.02 -0.07 -0.04 2.39 1.54 2gqcA15 GLN 5 HE21 -0.23 0.03 -0.27 -0.04 6.97 6.46 2gqcA15 GLN 5 HE22 -0.28 -0.03 -0.16 -0.04 7.69 7.18 2gqcA15 VAL 6 H -0.40 0.12 0.42 -0.55 8.24 7.83 2gqcA15 VAL 6 HA -0.18 0.13 0.63 -0.75 4.13 3.96 2gqcA15 VAL 6 HB -0.11 0.04 -0.18 -0.04 2.12 1.82 2gqcA15 VAL 6 HG13 -0.11 -0.02 0.04 -0.04 0.97 0.85 2gqcA15 VAL 6 HG23 -0.08 -0.05 0.02 -0.04 0.95 0.80 2gqcA15 LEU 7 H -0.25 0.23 0.46 -0.55 8.37 8.27 2gqcA15 LEU 7 HA -0.11 0.23 0.90 -0.75 4.35 4.62 2gqcA15 LEU 7 HB2 -0.16 -0.08 0.02 -0.04 1.64 1.38 2gqcA15 LEU 7 HB3 -0.22 -0.02 0.05 -0.04 1.64 1.41 2gqcA15 LEU 7 HG -0.19 0.01 0.05 -0.04 1.64 1.47 2gqcA15 LEU 7 HD13 -0.31 -0.00 -0.13 -0.04 0.93 0.44 2gqcA15 LEU 7 HD23 -0.88 -0.10 0.05 -0.04 0.89 -0.09 2gqcA15 LYS 8 H -0.10 0.35 0.27 -0.55 8.42 8.38 2gqcA15 LYS 8 HA 0.12 -0.09 0.57 -0.75 4.32 4.17 2gqcA15 LYS 8 HB2 0.00 0.05 -0.07 -0.04 1.87 1.81 2gqcA15 LYS 8 HB3 -0.05 0.06 -0.02 -0.04 1.79 1.74 2gqcA15 LYS 8 HG2 0.01 -0.05 -0.01 -0.04 1.46 1.38 2gqcA15 LYS 8 HG3 0.01 -0.01 -0.13 -0.04 1.46 1.29 2gqcA15 LYS 8 HD2 -0.03 0.02 -0.13 -0.04 1.69 1.51 2gqcA15 LYS 8 HD3 -0.07 0.01 -0.20 -0.04 1.68 1.38 2gqcA15 LYS 8 HE2 -0.14 0.00 -0.79 -0.04 2.99 2.02 2gqcA15 LYS 8 HE3 -0.05 0.07 -0.21 -0.04 2.99 2.75 2gqcA15 PHE 9 H 0.29 0.88 0.19 -0.55 8.34 9.14 2gqcA15 PHE 9 HA 0.00 0.19 0.99 -0.75 4.62 5.06 2gqcA15 PHE 9 HB2 0.01 -0.04 0.08 -0.04 3.15 3.16 2gqcA15 PHE 9 HB3 -0.09 0.01 -0.03 -0.04 3.06 2.90 2gqcA15 PHE 9 HD2 -0.02 -0.08 -0.09 -0.04 7.28 7.04 2gqcA15 PHE 9 HE2 0.04 0.02 -0.25 -0.04 7.38 7.15 2gqcA15 PHE 9 HZ 0.06 0.03 -0.07 -0.04 7.32 7.30 2gqcA15 PRO 10 HA -0.03 0.07 0.45 -0.51 4.44 4.42 2gqcA15 PRO 10 HB2 0.05 -0.07 0.13 -0.04 2.28 2.35 2gqcA15 PRO 10 HB3 0.02 0.07 0.09 -0.04 2.02 2.16 2gqcA15 PRO 10 HG2 0.11 0.03 0.08 -0.04 2.03 2.21 2gqcA15 PRO 10 HG3 0.06 0.11 0.06 -0.04 2.03 2.21 2gqcA15 PRO 10 HD2 0.17 0.16 0.22 -0.04 3.68 4.19 2gqcA15 PRO 10 HD3 0.08 0.15 -0.20 -0.04 3.65 3.64 2gqcA15 LEU 11 H -0.13 0.08 0.44 -0.55 8.37 8.22 2gqcA15 LEU 11 HA -0.14 0.13 0.33 -0.75 4.35 3.92 2gqcA15 LEU 11 HB2 -0.11 0.07 0.16 -0.04 1.64 1.71 2gqcA15 LEU 11 HB3 -0.26 -0.04 0.24 -0.04 1.64 1.54 2gqcA15 LEU 11 HG -0.11 -0.10 0.18 -0.04 1.64 1.58 2gqcA15 LEU 11 HD13 -0.05 0.11 -0.22 -0.04 0.93 0.73 2gqcA15 LEU 11 HD23 -0.09 -0.01 -0.27 -0.04 0.89 0.48 2gqcA15 SER 12 H -0.04 -0.07 -0.57 -0.55 8.46 7.24 2gqcA15 SER 12 HA -0.02 0.18 0.65 -0.75 4.49 4.54 2gqcA15 SER 12 HB2 -0.02 0.05 0.06 -0.04 3.95 4.00 2gqcA15 SER 12 HB3 -0.01 -0.04 0.02 -0.04 3.93 3.86 2gqcA15 VAL 13 H -0.00 0.45 -0.14 -0.55 8.24 7.99 2gqcA15 VAL 13 HA 0.01 0.26 0.88 -0.75 4.13 4.53 2gqcA15 VAL 13 HB 0.02 -0.01 0.10 -0.04 2.12 2.19 2gqcA15 VAL 13 HG13 0.01 0.02 -0.18 -0.04 0.97 0.78 2gqcA15 VAL 13 HG23 0.04 0.03 -0.19 -0.04 0.95 0.79 2gqcA15 ASP 14 H 0.03 0.20 0.09 -0.55 8.40 8.17 2gqcA15 ASP 14 HA 0.04 0.20 0.77 -0.75 4.63 4.89 2gqcA15 ASP 14 HB2 0.03 0.07 0.14 -0.04 2.71 2.91 2gqcA15 ASP 14 HB3 0.03 0.02 0.25 -0.04 2.70 2.97 2gqcA15 LEU 15 H 0.06 0.71 -0.30 -0.55 8.37 8.30 2gqcA15 LEU 15 HA 0.13 0.04 0.41 -0.75 4.35 4.17 2gqcA15 LEU 15 HB2 0.25 -0.15 0.08 -0.04 1.64 1.77 2gqcA15 LEU 15 HB3 0.12 0.06 -0.12 -0.04 1.64 1.66 2gqcA15 LEU 15 HG 0.07 0.23 0.05 -0.04 1.64 1.95 2gqcA15 LEU 15 HD13 0.20 -0.01 -0.22 -0.04 0.93 0.86 2gqcA15 LEU 15 HD23 -0.01 0.04 -0.36 -0.04 0.89 0.52 2gqcA15 ALA 16 H 0.08 0.11 -0.84 -0.55 8.40 7.20 2gqcA15 ALA 16 HA 0.09 0.03 0.34 -0.75 4.34 4.05 2gqcA15 ALA 16 HB3 0.06 0.05 0.02 -0.04 1.41 1.49 2gqcA15 GLY 17 H 0.09 0.29 -0.45 -0.55 8.43 7.81 2gqcA15 GLY 17 HA2 0.06 0.17 0.54 -0.51 4.01 4.27 2gqcA15 GLY 17 HA3 0.07 0.08 0.31 -0.51 4.01 3.96 2gqcA15 PHE 18 H 0.23 0.12 0.05 -0.55 8.34 8.18 2gqcA15 PHE 18 HA 0.04 0.23 0.80 -0.75 4.62 4.93 2gqcA15 PHE 18 HB2 0.04 0.01 0.14 -0.04 3.15 3.30 2gqcA15 PHE 18 HB3 0.07 0.02 0.14 -0.04 3.06 3.25 2gqcA15 PHE 18 HD2 0.03 -0.03 0.18 -0.04 7.28 7.42 2gqcA15 PHE 18 HE2 0.04 -0.01 0.02 -0.04 7.38 7.38 2gqcA15 PHE 18 HZ 0.01 0.13 0.13 -0.04 7.32 7.55 2gqcA15 VAL 19 H 0.19 0.68 0.23 -0.55 8.24 8.79 2gqcA15 VAL 19 HA -0.17 0.04 0.38 -0.75 4.13 3.63 2gqcA15 VAL 19 HB 0.23 -0.04 0.05 -0.04 2.12 2.32 2gqcA15 VAL 19 HG13 0.12 -0.00 -0.27 -0.04 0.97 0.78 2gqcA15 VAL 19 HG23 -0.38 0.00 -0.05 -0.04 0.95 0.49 2gqcA15 GLY 20 H 0.11 0.15 -0.56 -0.55 8.43 7.59 2gqcA15 GLY 20 HA2 0.05 0.04 0.40 -0.51 4.01 3.99 2gqcA15 GLY 20 HA3 0.07 0.34 0.25 -0.51 4.01 4.15 2gqcA15 LEU 21 H 0.18 -0.01 -0.78 -0.55 8.37 7.21 2gqcA15 LEU 21 HA 0.11 0.07 0.23 -0.75 4.35 4.00 2gqcA15 LEU 21 HB2 0.20 0.26 0.29 -0.04 1.64 2.35 2gqcA15 LEU 21 HB3 0.66 0.14 0.37 -0.04 1.64 2.77 2gqcA15 LEU 21 HG 0.59 -0.05 -0.13 -0.04 1.64 2.01 2gqcA15 LEU 21 HD13 0.14 0.04 -0.21 -0.04 0.93 0.86 2gqcA15 LEU 21 HD23 -0.14 -0.04 0.01 -0.04 0.89 0.69 2gqcA15 LEU 22 H 0.10 0.47 -0.07 -0.55 8.37 8.33 2gqcA15 LEU 22 HA 0.10 0.16 0.53 -0.75 4.35 4.38 2gqcA15 LEU 22 HB2 0.17 -0.04 0.01 -0.04 1.64 1.74 2gqcA15 LEU 22 HB3 0.22 0.05 0.02 -0.04 1.64 1.88 2gqcA15 LEU 22 HG -0.28 -0.06 -0.10 -0.04 1.64 1.16 2gqcA15 LEU 22 HD13 -0.52 0.10 -0.02 -0.04 0.93 0.46 2gqcA15 LEU 22 HD23 -0.13 0.04 -0.05 -0.04 0.89 0.72 2gqcA15 ARG 23 H 0.05 0.35 -0.27 -0.55 8.46 8.04 2gqcA15 ARG 23 HA 0.04 -0.03 0.57 -0.75 4.34 4.17 2gqcA15 ARG 23 HB2 0.03 0.05 0.15 -0.04 1.90 2.09 2gqcA15 ARG 23 HB3 0.04 0.09 0.16 -0.04 1.80 2.05 2gqcA15 ARG 23 HG2 0.00 -0.01 -0.00 -0.04 1.67 1.62 2gqcA15 ARG 23 HG3 0.01 -0.07 -0.04 -0.04 1.67 1.54 2gqcA15 ARG 23 HD2 0.02 -0.07 -0.08 -0.04 3.22 3.05 2gqcA15 ARG 23 HD3 0.03 0.05 -0.05 -0.04 3.22 3.21 2gqcA15 ARG 24 H 0.04 0.29 -0.68 -0.55 8.46 7.56 2gqcA15 ARG 24 HA 0.01 0.03 0.37 -0.75 4.34 3.99 2gqcA15 ARG 24 HB2 0.03 0.44 0.22 -0.04 1.90 2.56 2gqcA15 ARG 24 HB3 0.01 -0.10 0.02 -0.04 1.80 1.69 2gqcA15 ARG 24 HG2 0.02 -0.10 -0.00 -0.04 1.67 1.54 2gqcA15 ARG 24 HG3 0.04 0.40 0.05 -0.04 1.67 2.11 2gqcA15 ARG 24 HD2 0.05 -0.03 -0.13 -0.04 3.22 3.08 2gqcA15 ARG 24 HD3 0.02 -0.07 -0.03 -0.04 3.22 3.11 2gqcA15 LEU 25 H -0.00 0.08 -0.36 -0.55 8.37 7.53 2gqcA15 LEU 25 HA -0.08 0.11 0.39 -0.75 4.35 4.02 2gqcA15 LEU 25 HB2 -0.18 0.00 0.07 -0.04 1.64 1.49 2gqcA15 LEU 25 HB3 -0.13 0.01 0.22 -0.04 1.64 1.70 2gqcA15 LEU 25 HG -0.25 0.04 0.00 -0.04 1.64 1.39 2gqcA15 LEU 25 HD13 -0.98 -0.01 -0.07 -0.04 0.93 -0.17 2gqcA15 LEU 25 HD23 -0.30 -0.02 -0.15 -0.04 0.89 0.39 2gqcA15 ASN 26 H -0.02 0.11 -0.08 -0.55 8.53 7.99 2gqcA15 ASN 26 HA -0.03 0.08 0.27 -0.75 4.76 4.33 2gqcA15 ASN 26 HB2 -0.05 0.31 0.02 -0.04 2.88 3.12 2gqcA15 ASN 26 HB3 -0.02 -0.09 -0.19 -0.04 2.79 2.44 2gqcA15 ASN 26 HD21 -0.00 -0.03 -0.05 -0.04 7.03 6.91 2gqcA15 ASN 26 HD22 -0.01 -0.03 -0.01 -0.04 7.74 7.64 2gqcA15 VAL 27 H 0.01 0.25 0.24 -0.55 8.24 8.18 2gqcA15 VAL 27 HA -0.07 -0.07 0.21 -0.75 4.13 3.44 2gqcA15 VAL 27 HB -0.02 -0.07 0.20 -0.04 2.12 2.19 2gqcA15 VAL 27 HG13 -0.07 0.02 -0.08 -0.04 0.97 0.80 2gqcA15 VAL 27 HG23 -0.26 -0.03 0.04 -0.04 0.95 0.67 2gqcA15 PRO 28 HA -0.10 0.19 0.59 -0.51 4.44 4.61 2gqcA15 PRO 28 HB2 0.01 0.00 0.15 -0.04 2.28 2.41 2gqcA15 PRO 28 HB3 -0.02 0.10 -0.08 -0.04 2.02 1.98 2gqcA15 PRO 28 HG2 0.11 0.01 -0.17 -0.04 2.03 1.94 2gqcA15 PRO 28 HG3 0.06 0.03 -0.11 -0.04 2.03 1.97 2gqcA15 PRO 28 HD2 0.20 0.01 -0.08 -0.04 3.68 3.77 2gqcA15 PRO 28 HD3 0.03 -0.00 -0.23 -0.04 3.65 3.41 2gqcA15 HIS 29 H -0.62 0.15 -0.37 -0.55 8.41 7.04 2gqcA15 HIS 29 HA 0.03 0.28 0.62 -0.75 4.63 4.80 2gqcA15 HIS 29 HB2 0.04 -0.10 -0.11 -0.04 3.26 3.06 2gqcA15 HIS 29 HB3 0.03 0.01 -0.23 -0.04 3.20 2.96 2gqcA15 HIS 29 HD2 -0.02 0.02 -0.16 -0.04 6.97 6.76 2gqcA15 HIS 29 HE1 -0.25 0.01 -0.16 -0.04 7.75 7.30 2gqcA15 ARG 30 H 0.23 0.30 0.12 -0.55 8.46 8.56 2gqcA15 ARG 30 HA 0.05 0.18 0.91 -0.75 4.34 4.73 2gqcA15 ARG 30 HB2 -0.04 0.06 0.09 -0.04 1.90 1.96 2gqcA15 ARG 30 HB3 0.08 0.10 0.25 -0.04 1.80 2.18 2gqcA15 ARG 30 HG2 -0.41 -0.05 -0.42 -0.04 1.67 0.74 2gqcA15 ARG 30 HG3 -0.24 0.04 0.01 -0.04 1.67 1.44 2gqcA15 ARG 30 HD2 -0.36 0.02 -0.00 -0.04 3.22 2.84 2gqcA15 ARG 30 HD3 -0.95 -0.02 -0.07 -0.04 3.22 2.14 2gqcA15 VAL 31 H 0.06 0.24 0.16 -0.55 8.24 8.15 2gqcA15 VAL 31 HA 0.33 0.28 0.96 -0.75 4.13 4.94 2gqcA15 VAL 31 HB 0.15 0.01 0.10 -0.04 2.12 2.34 2gqcA15 VAL 31 HG13 0.48 -0.01 -0.15 -0.04 0.97 1.25 2gqcA15 VAL 31 HG23 0.08 -0.01 -0.24 -0.04 0.95 0.74 2gqcA15 SER 32 H 0.44 0.70 0.33 -0.55 8.46 9.39 2gqcA15 SER 32 HA 0.07 0.18 0.66 -0.75 4.49 4.65 2gqcA15 SER 32 HB2 0.64 -0.00 -0.04 -0.04 3.95 4.50 2gqcA15 SER 32 HB3 0.07 -0.06 0.17 -0.04 3.93 4.06 2gqcA15 GLU 33 H 0.17 0.25 0.16 -0.55 8.60 8.63 2gqcA15 GLU 33 HA 0.08 0.17 1.05 -0.75 4.29 4.84 2gqcA15 GLU 33 HB2 0.05 0.00 0.12 -0.04 2.09 2.22 2gqcA15 GLU 33 HB3 0.02 -0.02 -0.05 -0.04 1.99 1.89 2gqcA15 GLU 33 HG2 -0.02 0.02 -0.00 -0.04 2.34 2.29 2gqcA15 GLU 33 HG3 0.04 -0.05 -0.40 -0.04 2.34 1.88 2gqcA15 GLU 34 H 0.05 0.71 0.24 -0.55 8.60 9.06 2gqcA15 GLU 34 HA 0.07 0.17 0.98 -0.75 4.29 4.75 2gqcA15 GLU 34 HB2 -0.05 -0.01 0.03 -0.04 2.09 2.02 2gqcA15 GLU 34 HB3 -0.05 0.05 -0.05 -0.04 1.99 1.90 2gqcA15 GLU 34 HG2 0.32 -0.06 -0.31 -0.04 2.34 2.25 2gqcA15 GLU 34 HG3 -0.23 0.01 -0.08 -0.04 2.34 1.99 2gqcA15 SER 35 H 0.02 0.24 0.10 -0.55 8.46 8.27 2gqcA15 SER 35 HA -0.00 0.07 0.31 -0.75 4.49 4.11 2gqcA15 SER 35 HB2 -0.03 0.15 -0.33 -0.04 3.95 3.71 2gqcA15 SER 35 HB3 -0.02 0.04 0.11 -0.04 3.93 4.02 2gqcA15 GLY 36 H -0.01 0.00 -0.64 -0.55 8.43 7.24 2gqcA15 GLY 36 HA2 -0.02 0.00 0.19 -0.51 4.01 3.68 2gqcA15 GLY 36 HA3 -0.02 0.25 0.87 -0.51 4.01 4.60 2gqcA15 GLN 37 H -0.03 0.34 -0.09 -0.55 8.47 8.15 2gqcA15 GLN 37 HA -0.09 -0.05 0.87 -0.75 4.36 4.33 2gqcA15 GLN 37 HB2 -0.04 0.07 -0.07 -0.04 2.15 2.07 2gqcA15 GLN 37 HB3 -0.06 -0.03 -0.09 -0.04 2.02 1.81 2gqcA15 GLN 37 HG2 -0.03 0.08 -0.33 -0.04 2.40 2.07 2gqcA15 GLN 37 HG3 -0.03 0.11 -0.26 -0.04 2.39 2.17 2gqcA15 GLN 37 HE21 0.00 0.02 -0.08 -0.04 6.97 6.87 2gqcA15 GLN 37 HE22 -0.03 0.04 -0.12 -0.04 7.69 7.55 2gqcA15 GLN 38 H -0.30 0.11 0.23 -0.55 8.47 7.97 2gqcA15 GLN 38 HA -0.08 0.17 1.21 -0.75 4.36 4.91 2gqcA15 GLN 38 HB2 -1.89 -0.03 0.12 -0.04 2.15 0.30 2gqcA15 GLN 38 HB3 -0.28 0.14 0.19 -0.04 2.02 2.03 2gqcA15 GLN 38 HG2 -0.23 0.04 0.07 -0.04 2.40 2.24 2gqcA15 GLN 38 HG3 -0.37 -0.18 0.23 -0.04 2.39 2.03 2gqcA15 GLN 38 HE21 -0.04 0.00 0.01 -0.04 6.97 6.91 2gqcA15 GLN 38 HE22 -0.10 0.01 0.02 -0.04 7.69 7.58 2gqcA15 VAL 39 H 0.24 0.67 0.12 -0.55 8.24 8.71 2gqcA15 VAL 39 HA 0.15 0.01 1.12 -0.75 4.13 4.66 2gqcA15 VAL 39 HB -0.21 0.24 0.06 -0.04 2.12 2.17 2gqcA15 VAL 39 HG13 -0.03 -0.05 -0.44 -0.04 0.97 0.41 2gqcA15 VAL 39 HG23 0.25 -0.03 -0.27 -0.04 0.95 0.86 2gqcA15 LEU 40 H -0.02 0.72 -0.05 -0.55 8.37 8.47 2gqcA15 LEU 40 HA 0.34 0.61 0.95 -0.75 4.35 5.50 2gqcA15 LEU 40 HB2 -0.25 -0.01 -0.25 -0.04 1.64 1.10 2gqcA15 LEU 40 HB3 -0.21 -0.14 -0.18 -0.04 1.64 1.07 2gqcA15 LEU 40 HG -0.78 0.10 -0.17 -0.04 1.64 0.75 2gqcA15 LEU 40 HD13 -0.93 -0.00 -0.17 -0.04 0.93 -0.21 2gqcA15 LEU 40 HD23 -0.13 0.00 -0.43 -0.04 0.89 0.29 2gqcA15 TRP 41 H 0.49 0.62 0.19 -0.55 7.97 8.73 2gqcA15 TRP 41 HA -0.03 0.22 0.91 -0.75 4.62 4.96 2gqcA15 TRP 41 HB2 0.01 0.01 -0.02 -0.04 3.23 3.20 2gqcA15 TRP 41 HB3 -0.00 -0.06 -1.07 -0.04 3.23 2.05 2gqcA15 TRP 41 HD1 0.02 0.05 -0.22 -0.04 7.22 7.03 2gqcA15 TRP 41 HE1 0.04 0.01 -0.31 -0.04 10.20 9.90 2gqcA15 TRP 41 HE3 0.00 0.22 0.04 -0.04 7.59 7.81 2gqcA15 TRP 41 HZ2 0.01 -0.06 -0.15 -0.04 7.44 7.20 2gqcA15 TRP 41 HZ3 0.00 0.03 0.04 -0.04 7.13 7.15 2gqcA15 TRP 41 HH2 0.00 0.02 -0.03 -0.04 7.19 7.15 2gqcA15 VAL 42 H 0.06 0.11 0.04 -0.55 8.24 7.90 2gqcA15 VAL 42 HA 0.12 0.34 0.40 -0.75 4.13 4.23 2gqcA15 VAL 42 HB 0.18 -0.14 -0.05 -0.04 2.12 2.06 2gqcA15 VAL 42 HG13 0.10 -0.02 -0.12 -0.04 0.97 0.89 2gqcA15 VAL 42 HG23 0.09 0.09 0.15 -0.04 0.95 1.25 2gqcA15 PRO 43 HA -0.00 0.25 0.67 -0.51 4.44 4.86 2gqcA15 PRO 43 HB2 -0.04 -0.45 -0.18 -0.04 2.28 1.56 2gqcA15 PRO 43 HB3 -0.07 0.11 -0.23 -0.04 2.02 1.80 2gqcA15 PRO 43 HG2 -0.02 0.12 -0.19 -0.04 2.03 1.90 2gqcA15 PRO 43 HG3 -0.06 0.06 0.00 -0.04 2.03 2.00 2gqcA15 PRO 43 HD2 0.07 -0.18 0.05 -0.04 3.68 3.57 2gqcA15 PRO 43 HD3 0.03 -0.13 0.25 -0.04 3.65 3.76 2gqcA15 ASP 44 H -0.01 -0.17 -0.08 -0.55 8.40 7.59 2gqcA15 ASP 44 HA 0.02 0.25 0.52 -0.75 4.63 4.67 2gqcA15 ASP 44 HB2 0.00 -0.07 0.03 -0.04 2.71 2.64 2gqcA15 ASP 44 HB3 0.00 -0.06 0.15 -0.04 2.70 2.75 2gqcA15 GLU 45 H -0.01 -0.05 0.14 -0.55 8.60 8.14 2gqcA15 GLU 45 HA -0.02 0.33 0.89 -0.75 4.29 4.73 2gqcA15 GLU 45 HB2 -0.01 -0.18 0.21 -0.04 2.09 2.06 2gqcA15 GLU 45 HB3 -0.01 0.12 0.06 -0.04 1.99 2.11 2gqcA15 GLU 45 HG2 -0.01 0.14 -0.08 -0.04 2.34 2.35 2gqcA15 GLU 45 HG3 0.00 -0.10 -0.43 -0.04 2.34 1.76 2gqcA15 ARG 46 H -0.01 0.24 0.20 -0.55 8.46 8.33 2gqcA15 ARG 46 HA -0.03 0.19 0.59 -0.75 4.34 4.34 2gqcA15 ARG 46 HB2 -0.02 0.09 0.10 -0.04 1.90 2.02 2gqcA15 ARG 46 HB3 -0.01 0.07 0.15 -0.04 1.80 1.97 2gqcA15 ARG 46 HG2 -0.01 -0.04 -0.06 -0.04 1.67 1.52 2gqcA15 ARG 46 HG3 -0.01 0.11 0.01 -0.04 1.67 1.74 2gqcA15 ARG 46 HD2 -0.01 -0.30 0.20 -0.04 3.22 3.07 2gqcA15 ARG 46 HD3 -0.00 0.12 0.06 -0.04 3.22 3.35 2gqcA15 LEU 47 H -0.02 -0.08 -0.11 -0.55 8.37 7.62 2gqcA15 LEU 47 HA -0.04 0.22 0.50 -0.75 4.35 4.28 2gqcA15 LEU 47 HB2 -0.01 0.05 0.09 -0.04 1.64 1.73 2gqcA15 LEU 47 HB3 -0.02 -0.29 0.03 -0.04 1.64 1.32 2gqcA15 LEU 47 HG -0.01 0.06 0.03 -0.04 1.64 1.68 2gqcA15 LEU 47 HD13 0.02 0.05 -0.04 -0.04 0.93 0.91 2gqcA15 LEU 47 HD23 -0.05 0.03 -0.06 -0.04 0.89 0.77 2gqcA15 ALA 48 H -0.04 -0.05 -0.41 -0.55 8.40 7.35 2gqcA15 ALA 48 HA -0.07 0.03 0.28 -0.75 4.34 3.82 2gqcA15 ALA 48 HB3 -0.05 0.15 -0.03 -0.04 1.41 1.44 2gqcA15 GLU 49 H -0.06 0.23 -0.61 -0.55 8.60 7.62 2gqcA15 GLU 49 HA -0.06 0.11 0.35 -0.75 4.29 3.94 2gqcA15 GLU 49 HB2 -0.05 0.02 0.05 -0.04 2.09 2.07 2gqcA15 GLU 49 HB3 -0.05 0.03 0.06 -0.04 1.99 2.00 2gqcA15 GLU 49 HG2 -0.05 0.27 0.15 -0.04 2.34 2.67 2gqcA15 GLU 49 HG3 -0.07 0.01 -0.19 -0.04 2.34 2.06 2gqcA15 GLN 50 H -0.08 0.19 -0.14 -0.55 8.47 7.90 2gqcA15 GLN 50 HA -0.09 0.04 0.40 -0.75 4.36 3.96 2gqcA15 GLN 50 HB2 -0.05 0.01 0.13 -0.04 2.15 2.20 2gqcA15 GLN 50 HB3 -0.07 0.01 0.30 -0.04 2.02 2.22 2gqcA15 GLN 50 HG2 -0.01 -0.03 -0.01 -0.04 2.40 2.31 2gqcA15 GLN 50 HG3 -0.08 0.05 -0.35 -0.04 2.39 1.96 2gqcA15 GLN 50 HE21 0.04 0.02 -0.00 -0.04 6.97 6.98 2gqcA15 GLN 50 HE22 0.02 -0.01 -0.01 -0.04 7.69 7.65 2gqcA15 VAL 51 H -0.18 0.40 -0.47 -0.55 8.24 7.44 2gqcA15 VAL 51 HA -1.04 0.09 0.13 -0.75 4.13 2.56 2gqcA15 VAL 51 HB -0.20 0.04 -0.09 -0.04 2.12 1.83 2gqcA15 VAL 51 HG13 -0.16 0.03 -0.05 -0.04 0.97 0.74 2gqcA15 VAL 51 HG23 -0.30 0.02 -0.17 -0.04 0.95 0.46 2gqcA15 ARG 52 H -0.14 0.41 0.03 -0.55 8.46 8.20 2gqcA15 ARG 52 HA 0.09 0.09 0.34 -0.75 4.34 4.11 2gqcA15 ARG 52 HB2 0.20 -0.02 0.08 -0.04 1.90 2.12 2gqcA15 ARG 52 HB3 -0.05 -0.04 0.04 -0.04 1.80 1.71 2gqcA15 ARG 52 HG2 -0.01 -0.01 0.16 -0.04 1.67 1.77 2gqcA15 ARG 52 HG3 0.10 0.01 -0.15 -0.04 1.67 1.58 2gqcA15 ARG 52 HD2 0.06 -0.05 0.06 -0.04 3.22 3.25 2gqcA15 ARG 52 HD3 -0.04 0.06 -0.06 -0.04 3.22 3.14 2gqcA15 GLU 53 H -0.04 0.28 -0.12 -0.55 8.60 8.18 2gqcA15 GLU 53 HA 0.03 0.10 0.18 -0.75 4.29 3.84 2gqcA15 GLU 53 HB2 -0.04 0.29 0.15 -0.04 2.09 2.45 2gqcA15 GLU 53 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.96 2gqcA15 GLU 53 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.27 2gqcA15 GLU 53 HG3 -0.02 -0.02 0.14 -0.04 2.34 2.40 2gqcA15 LEU 54 H -0.03 0.29 -0.22 -0.55 8.37 7.85 2gqcA15 LEU 54 HA 0.06 0.18 0.86 -0.75 4.35 4.69 2gqcA15 LEU 54 HB2 0.00 0.38 0.26 -0.04 1.64 2.24 2gqcA15 LEU 54 HB3 0.07 -0.09 0.13 -0.04 1.64 1.71 2gqcA15 LEU 54 HG -0.37 0.03 -0.04 -0.04 1.64 1.22 2gqcA15 LEU 54 HD13 -0.12 0.02 -0.08 -0.04 0.93 0.71 2gqcA15 LEU 54 HD23 -0.28 -0.01 0.01 -0.04 0.89 0.57 2gqcA15 TYR 55 H 0.13 0.38 -0.22 -0.55 8.29 8.03 2gqcA15 TYR 55 HA 0.09 -0.06 0.46 -0.75 4.56 4.29 2gqcA15 TYR 55 HB2 0.17 0.19 0.20 -0.04 3.06 3.58 2gqcA15 TYR 55 HB3 0.14 -0.07 -0.00 -0.04 2.98 3.00 2gqcA15 TYR 55 HD2 0.06 -0.12 -0.03 -0.04 7.15 7.02 2gqcA15 TYR 55 HE2 0.04 -0.03 -0.06 -0.04 6.85 6.76 2gqcA15 ARG 56 H 0.19 0.27 -0.61 -0.55 8.46 7.76 2gqcA15 ARG 56 HA 0.04 0.05 0.43 -0.75 4.34 4.11 2gqcA15 ARG 56 HB2 -0.26 -0.06 0.14 -0.04 1.90 1.68 2gqcA15 ARG 56 HB3 -0.17 0.09 0.11 -0.04 1.80 1.79 2gqcA15 ARG 56 HG2 0.02 0.38 -0.01 -0.04 1.67 2.02 2gqcA15 ARG 56 HG3 -0.06 -0.03 -0.10 -0.04 1.67 1.44 2gqcA15 ARG 56 HD2 -0.26 -0.08 0.01 -0.04 3.22 2.85 2gqcA15 ARG 56 HD3 -0.05 0.04 -0.08 -0.04 3.22 3.09 2gqcA15 ARG 57 H 0.17 0.34 -0.58 -0.55 8.46 7.83 2gqcA15 ARG 57 HA 0.07 0.21 0.74 -0.75 4.34 4.61 2gqcA15 ARG 57 HB2 0.22 -0.02 0.07 -0.04 1.90 2.13 2gqcA15 ARG 57 HB3 0.09 0.09 -0.10 -0.04 1.80 1.84 2gqcA15 ARG 57 HG2 0.13 0.14 0.24 -0.04 1.67 2.14 2gqcA15 ARG 57 HG3 0.39 -0.09 -0.03 -0.04 1.67 1.91 2gqcA15 ARG 57 HD2 0.05 -0.01 -0.03 -0.04 3.22 3.19 2gqcA15 ARG 57 HD3 0.01 -0.07 -0.09 -0.04 3.22 3.04 2gqcA15 TYR 58 H 0.31 0.68 0.30 -0.55 8.29 9.04 2gqcA15 TYR 58 HA 0.03 0.40 0.85 -0.75 4.56 5.09 2gqcA15 TYR 58 HB2 0.06 -0.05 0.17 -0.04 3.06 3.20 2gqcA15 TYR 58 HB3 0.04 -0.02 -0.04 -0.04 2.98 2.92 2gqcA15 TYR 58 HD2 0.02 -0.11 -0.28 -0.04 7.15 6.74 2gqcA15 TYR 58 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.76 2gqcA15 PRO 59 HA 0.06 0.06 0.39 -0.51 4.44 4.45 2gqcA15 PRO 59 HB2 0.02 0.00 -0.01 -0.04 2.28 2.25 2gqcA15 PRO 59 HB3 -0.04 0.05 0.05 -0.04 2.02 2.04 2gqcA15 PRO 59 HG2 0.52 0.05 -0.10 -0.04 2.03 2.47 2gqcA15 PRO 59 HG3 0.20 0.03 0.01 -0.04 2.03 2.23 2gqcA15 PRO 59 HD2 0.28 0.29 -0.31 -0.04 3.68 3.90 2gqcA15 PRO 59 HD3 0.26 0.07 0.07 -0.04 3.65 4.01 2gqcA15 GLU 60 H 0.09 0.03 -0.39 -0.55 8.60 7.79 2gqcA15 GLU 60 HA -0.01 0.23 0.96 -0.75 4.29 4.72 2gqcA15 GLU 60 HB2 -0.03 -0.03 -0.04 -0.04 2.09 1.95 2gqcA15 GLU 60 HB3 0.06 0.42 0.13 -0.04 1.99 2.57 2gqcA15 GLU 60 HG2 0.03 0.12 0.00 -0.04 2.34 2.45 2gqcA15 GLU 60 HG3 0.02 -0.13 -0.05 -0.04 2.34 2.14 2gqcA15 GLY 61 H 0.07 0.10 -0.36 -0.55 8.43 7.70 2gqcA15 GLY 61 HA2 0.00 -0.17 0.27 -0.51 4.01 3.61 2gqcA15 GLY 61 HA3 0.02 0.23 -0.13 -0.51 4.01 3.62 2gqcA15 ASP 62 H 0.00 0.07 -1.61 -0.55 8.40 6.32 2gqcA15 ASP 62 HA -0.03 0.20 0.63 -0.75 4.63 4.67 2gqcA15 ASP 62 HB2 0.01 0.14 -0.14 -0.04 2.71 2.69 2gqcA15 ASP 62 HB3 -0.01 -0.08 -0.15 -0.04 2.70 2.43 2gqcA15 PRO 63 HA -0.02 0.05 0.43 -0.51 4.44 4.39 2gqcA15 PRO 63 HB2 -0.01 0.02 0.19 -0.04 2.28 2.43 2gqcA15 PRO 63 HB3 -0.02 0.02 0.13 -0.04 2.02 2.11 2gqcA15 PRO 63 HG2 -0.02 0.02 0.08 -0.04 2.03 2.07 2gqcA15 PRO 63 HG3 -0.03 0.04 0.07 -0.04 2.03 2.06 2gqcA15 PRO 63 HD2 -0.02 0.10 0.16 -0.04 3.68 3.88 2gqcA15 PRO 63 HD3 -0.05 0.20 0.09 -0.04 3.65 3.85 2gqcA15 GLN 64 H -0.02 0.70 0.05 -0.55 8.47 8.65 2gqcA15 GLN 64 HA -0.01 0.12 0.70 -0.75 4.36 4.42 2gqcA15 GLN 64 HB2 -0.01 0.01 -0.36 -0.04 2.15 1.75 2gqcA15 GLN 64 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.98 2gqcA15 GLN 64 HG2 -0.01 -0.02 -0.11 -0.04 2.40 2.22 2gqcA15 GLN 64 HG3 -0.01 0.00 0.03 -0.04 2.39 2.37 2gqcA15 GLN 64 HE21 -0.02 0.06 0.02 -0.04 6.97 6.99 2gqcA15 GLN 64 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.60 2gqcA15 ALA 65 H -0.01 0.27 0.17 -0.55 8.40 8.29 2gqcA15 ALA 65 HA -0.00 0.20 1.00 -0.75 4.34 4.78 2gqcA15 ALA 65 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 2gqcA15 THR 66 H 0.00 0.61 0.29 -0.55 8.28 8.63 2gqcA15 THR 66 HA 0.00 0.02 -0.19 -0.75 4.39 3.47 2gqcA15 THR 66 HB 0.02 0.11 -0.67 -0.04 4.32 3.73 2gqcA15 THR 66 HG23 0.02 -0.00 -0.22 -0.04 1.22 0.98 2gqcA15 LEU 67 H -0.01 0.20 -0.53 -0.55 8.37 7.48 2gqcA15 LEU 67 HA -0.03 0.20 0.30 -0.75 4.35 4.06 2gqcA15 LEU 67 HB2 -0.02 -0.12 0.10 -0.04 1.64 1.55 2gqcA15 LEU 67 HB3 -0.04 0.04 -0.02 -0.04 1.64 1.58 2gqcA15 LEU 67 HG -0.02 -0.01 -0.16 -0.04 1.64 1.40 2gqcA15 LEU 67 HD13 -0.03 -0.02 -0.08 -0.04 0.93 0.76 2gqcA15 LEU 67 HD23 -0.06 -0.01 -0.54 -0.04 0.89 0.24 2gqcA15 GLU 68 H -0.01 0.13 -0.03 -0.55 8.60 8.14 2gqcA15 GLU 68 HA -0.01 0.26 0.96 -0.75 4.29 4.74 2gqcA15 GLU 68 HB2 -0.01 0.00 0.17 -0.04 2.09 2.21 2gqcA15 GLU 68 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.90 2gqcA15 GLU 68 HG2 -0.01 0.04 -0.24 -0.04 2.34 2.09 2gqcA15 GLU 68 HG3 -0.01 -0.02 -0.01 -0.04 2.34 2.25 2gqcA15 ALA 69 H -0.01 0.10 -0.43 -0.55 8.40 7.52 2gqcA15 ALA 69 HA -0.01 0.16 0.58 -0.75 4.34 4.32 2gqcA15 ALA 69 HB3 -0.00 -0.01 -0.05 -0.04 1.41 1.30 2gqcA15 ALA 70 H -0.01 0.27 -0.36 -0.55 8.40 7.75 2gqcA15 ALA 70 HA -0.02 0.01 0.16 -0.75 4.34 3.73 2gqcA15 ALA 70 HB3 -0.05 0.05 0.08 -0.04 1.41 1.45