============================================================================= 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 2.869 -5.761 -1.480 -99.200 -91.000 PHE 18 1.000 -2.606 -2.572 2.837 -99.200 -91.000 HIS 29 0.900 2.235 -1.389 -5.547 -99.200 -91.000 TRP 41 1.040 10.069 -1.238 -0.676 -99.200 -91.000 TRP6 41 1.020 12.245 -0.971 0.162 -99.200 -91.000 TYR 55 0.840 -1.891 4.094 -2.675 -99.200 -91.000 TYR 58 0.840 -9.792 10.029 2.708 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gqcA2 MET 1 HA 0.03 -0.13 0.21 -0.75 4.52 3.88 2gqcA2 MET 1 HB2 0.02 -0.02 0.04 -0.04 2.15 2.16 2gqcA2 MET 1 HB3 0.03 0.03 0.07 -0.04 2.03 2.11 2gqcA2 MET 1 HG2 0.02 0.05 -0.29 -0.04 2.63 2.38 2gqcA2 MET 1 HG3 0.02 -0.05 -0.04 -0.04 2.56 2.45 2gqcA2 MET 1 HE3 0.01 0.01 -0.02 -0.04 2.10 2.06 2gqcA2 SER 2 H 0.04 0.06 0.07 -0.55 8.46 8.08 2gqcA2 SER 2 HA 0.05 0.15 0.27 -0.75 4.49 4.20 2gqcA2 SER 2 HB2 0.05 0.03 0.18 -0.04 3.95 4.16 2gqcA2 SER 2 HB3 0.03 -0.09 -0.00 -0.04 3.93 3.83 2gqcA2 ALA 3 H 0.10 0.06 -0.76 -0.55 8.40 7.26 2gqcA2 ALA 3 HA 0.21 0.10 0.27 -0.75 4.34 4.17 2gqcA2 ALA 3 HB3 0.10 0.03 -0.05 -0.04 1.41 1.45 2gqcA2 VAL 4 H 0.14 0.13 -0.20 -0.55 8.24 7.77 2gqcA2 VAL 4 HA 0.12 0.21 0.84 -0.75 4.13 4.54 2gqcA2 VAL 4 HB -0.04 -0.18 -0.14 -0.04 2.12 1.72 2gqcA2 VAL 4 HG13 -0.09 0.08 -0.12 -0.04 0.97 0.80 2gqcA2 VAL 4 HG23 0.03 0.13 -0.14 -0.04 0.95 0.94 2gqcA2 GLN 5 H -0.52 0.21 0.08 -0.55 8.47 7.68 2gqcA2 GLN 5 HA -1.50 0.06 0.47 -0.75 4.36 2.64 2gqcA2 GLN 5 HB2 -2.38 0.03 0.07 -0.04 2.15 -0.17 2gqcA2 GLN 5 HB3 -0.74 0.01 0.13 -0.04 2.02 1.38 2gqcA2 GLN 5 HG2 -1.36 0.00 -0.10 -0.04 2.40 0.91 2gqcA2 GLN 5 HG3 -0.72 -0.03 -0.07 -0.04 2.39 1.53 2gqcA2 GLN 5 HE21 -0.23 0.02 -0.19 -0.04 6.97 6.53 2gqcA2 GLN 5 HE22 -0.28 -0.02 -0.11 -0.04 7.69 7.24 2gqcA2 VAL 6 H -0.47 0.14 0.43 -0.55 8.24 7.79 2gqcA2 VAL 6 HA -0.24 0.14 0.66 -0.75 4.13 3.94 2gqcA2 VAL 6 HB -0.18 0.00 -0.32 -0.04 2.12 1.59 2gqcA2 VAL 6 HG13 -0.16 -0.04 -0.01 -0.04 0.97 0.72 2gqcA2 VAL 6 HG23 -0.13 -0.04 -0.00 -0.04 0.95 0.75 2gqcA2 LEU 7 H -0.34 0.19 0.44 -0.55 8.37 8.11 2gqcA2 LEU 7 HA -0.28 0.21 0.94 -0.75 4.35 4.47 2gqcA2 LEU 7 HB2 -0.25 -0.07 0.01 -0.04 1.64 1.28 2gqcA2 LEU 7 HB3 -0.38 -0.00 0.07 -0.04 1.64 1.29 2gqcA2 LEU 7 HG -0.26 -0.01 0.04 -0.04 1.64 1.37 2gqcA2 LEU 7 HD13 -0.23 -0.00 -0.16 -0.04 0.93 0.50 2gqcA2 LEU 7 HD23 -0.92 -0.09 0.01 -0.04 0.89 -0.15 2gqcA2 LYS 8 H -0.46 0.31 0.24 -0.55 8.42 7.96 2gqcA2 LYS 8 HA -0.71 -0.07 0.64 -0.75 4.32 3.42 2gqcA2 LYS 8 HB2 -0.16 0.17 -0.01 -0.04 1.87 1.83 2gqcA2 LYS 8 HB3 -0.24 0.05 -0.13 -0.04 1.79 1.44 2gqcA2 LYS 8 HG2 -0.17 -0.04 0.05 -0.04 1.46 1.26 2gqcA2 LYS 8 HG3 -0.08 -0.05 -0.13 -0.04 1.46 1.16 2gqcA2 LYS 8 HD2 -0.08 -0.00 -0.09 -0.04 1.69 1.48 2gqcA2 LYS 8 HD3 -0.14 0.03 -0.19 -0.04 1.68 1.35 2gqcA2 LYS 8 HE2 -0.22 -0.07 -0.53 -0.04 2.99 2.14 2gqcA2 LYS 8 HE3 -0.13 -0.03 -0.03 -0.04 2.99 2.76 2gqcA2 PHE 9 H -0.40 0.69 0.04 -0.55 8.34 8.12 2gqcA2 PHE 9 HA -0.09 0.19 0.96 -0.75 4.62 4.93 2gqcA2 PHE 9 HB2 -0.02 -0.00 0.10 -0.04 3.15 3.19 2gqcA2 PHE 9 HB3 -0.08 -0.04 0.03 -0.04 3.06 2.93 2gqcA2 PHE 9 HD2 -0.10 -0.01 -0.10 -0.04 7.28 7.03 2gqcA2 PHE 9 HE2 -0.17 0.01 -0.24 -0.04 7.38 6.93 2gqcA2 PHE 9 HZ 0.00 0.11 -0.24 -0.04 7.32 7.16 2gqcA2 PRO 10 HA 0.06 0.03 0.38 -0.51 4.44 4.40 2gqcA2 PRO 10 HB2 0.09 -0.07 0.13 -0.04 2.28 2.40 2gqcA2 PRO 10 HB3 0.06 0.07 0.07 -0.04 2.02 2.17 2gqcA2 PRO 10 HG2 0.13 0.03 0.06 -0.04 2.03 2.21 2gqcA2 PRO 10 HG3 0.07 0.11 0.05 -0.04 2.03 2.21 2gqcA2 PRO 10 HD2 0.08 0.21 0.19 -0.04 3.68 4.12 2gqcA2 PRO 10 HD3 0.01 0.15 -0.19 -0.04 3.65 3.57 2gqcA2 LEU 11 H 0.08 0.04 0.34 -0.55 8.37 8.28 2gqcA2 LEU 11 HA 0.06 0.13 0.33 -0.75 4.35 4.12 2gqcA2 LEU 11 HB2 0.05 0.06 0.21 -0.04 1.64 1.91 2gqcA2 LEU 11 HB3 0.08 -0.22 0.32 -0.04 1.64 1.78 2gqcA2 LEU 11 HG 0.04 0.02 -0.21 -0.04 1.64 1.45 2gqcA2 LEU 11 HD13 0.04 0.07 0.07 -0.04 0.93 1.07 2gqcA2 LEU 11 HD23 0.04 -0.06 -0.08 -0.04 0.89 0.74 2gqcA2 SER 12 H 0.05 -0.11 -0.73 -0.55 8.46 7.13 2gqcA2 SER 12 HA 0.03 0.20 0.58 -0.75 4.49 4.55 2gqcA2 SER 12 HB2 0.03 0.01 -0.02 -0.04 3.95 3.93 2gqcA2 SER 12 HB3 0.03 -0.06 -0.03 -0.04 3.93 3.84 2gqcA2 VAL 13 H 0.05 0.40 -0.14 -0.55 8.24 8.00 2gqcA2 VAL 13 HA 0.03 0.28 0.84 -0.75 4.13 4.53 2gqcA2 VAL 13 HB 0.04 0.00 0.09 -0.04 2.12 2.21 2gqcA2 VAL 13 HG13 0.04 0.00 -0.15 -0.04 0.97 0.82 2gqcA2 VAL 13 HG23 0.07 0.03 -0.17 -0.04 0.95 0.84 2gqcA2 ASP 14 H 0.04 0.19 0.08 -0.55 8.40 8.17 2gqcA2 ASP 14 HA 0.04 0.19 0.64 -0.75 4.63 4.74 2gqcA2 ASP 14 HB2 0.03 0.07 0.14 -0.04 2.71 2.91 2gqcA2 ASP 14 HB3 0.03 0.02 0.24 -0.04 2.70 2.95 2gqcA2 LEU 15 H 0.06 0.78 -0.25 -0.55 8.37 8.42 2gqcA2 LEU 15 HA 0.14 0.03 0.32 -0.75 4.35 4.08 2gqcA2 LEU 15 HB2 0.15 -0.15 0.01 -0.04 1.64 1.60 2gqcA2 LEU 15 HB3 0.13 0.06 -0.15 -0.04 1.64 1.64 2gqcA2 LEU 15 HG 0.06 0.35 0.07 -0.04 1.64 2.07 2gqcA2 LEU 15 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.72 2gqcA2 LEU 15 HD23 0.07 0.02 -0.33 -0.04 0.89 0.61 2gqcA2 ALA 16 H 0.05 0.14 -0.66 -0.55 8.40 7.39 2gqcA2 ALA 16 HA 0.05 0.04 0.32 -0.75 4.34 3.99 2gqcA2 ALA 16 HB3 0.03 0.05 0.02 -0.04 1.41 1.46 2gqcA2 GLY 17 H 0.08 0.32 -0.43 -0.55 8.43 7.85 2gqcA2 GLY 17 HA2 0.05 0.16 0.57 -0.51 4.01 4.29 2gqcA2 GLY 17 HA3 0.06 0.10 0.30 -0.51 4.01 3.95 2gqcA2 PHE 18 H 0.23 0.13 0.01 -0.55 8.34 8.16 2gqcA2 PHE 18 HA 0.07 0.20 0.69 -0.75 4.62 4.83 2gqcA2 PHE 18 HB2 0.06 0.01 0.12 -0.04 3.15 3.30 2gqcA2 PHE 18 HB3 0.11 -0.02 0.14 -0.04 3.06 3.26 2gqcA2 PHE 18 HD2 0.06 -0.06 0.14 -0.04 7.28 7.37 2gqcA2 PHE 18 HE2 0.04 0.00 0.01 -0.04 7.38 7.39 2gqcA2 PHE 18 HZ -0.01 0.01 0.03 -0.04 7.32 7.31 2gqcA2 VAL 19 H 0.26 0.63 0.23 -0.55 8.24 8.80 2gqcA2 VAL 19 HA 0.31 0.04 0.36 -0.75 4.13 4.08 2gqcA2 VAL 19 HB 0.08 -0.04 0.04 -0.04 2.12 2.16 2gqcA2 VAL 19 HG13 0.01 -0.02 -0.26 -0.04 0.97 0.66 2gqcA2 VAL 19 HG23 -0.58 0.01 -0.04 -0.04 0.95 0.30 2gqcA2 GLY 20 H 0.14 0.16 -0.58 -0.55 8.43 7.60 2gqcA2 GLY 20 HA2 0.07 0.04 0.46 -0.51 4.01 4.07 2gqcA2 GLY 20 HA3 0.08 0.37 0.25 -0.51 4.01 4.20 2gqcA2 LEU 21 H 0.22 0.08 -0.57 -0.55 8.37 7.55 2gqcA2 LEU 21 HA 0.10 0.05 0.26 -0.75 4.35 4.00 2gqcA2 LEU 21 HB2 0.13 0.30 0.34 -0.04 1.64 2.37 2gqcA2 LEU 21 HB3 0.50 0.09 0.26 -0.04 1.64 2.45 2gqcA2 LEU 21 HG 0.09 -0.01 0.01 -0.04 1.64 1.69 2gqcA2 LEU 21 HD13 -0.16 -0.04 0.04 -0.04 0.93 0.73 2gqcA2 LEU 21 HD23 0.34 -0.01 -0.52 -0.04 0.89 0.66 2gqcA2 LEU 22 H 0.26 0.42 -0.31 -0.55 8.37 8.20 2gqcA2 LEU 22 HA 0.10 0.15 0.62 -0.75 4.35 4.47 2gqcA2 LEU 22 HB2 0.30 -0.04 -0.05 -0.04 1.64 1.81 2gqcA2 LEU 22 HB3 0.37 0.01 0.00 -0.04 1.64 1.99 2gqcA2 LEU 22 HG 0.27 0.35 0.12 -0.04 1.64 2.34 2gqcA2 LEU 22 HD13 0.23 -0.02 -0.09 -0.04 0.93 1.00 2gqcA2 LEU 22 HD23 -0.22 -0.03 -0.13 -0.04 0.89 0.47 2gqcA2 ARG 23 H 0.17 0.34 -0.23 -0.55 8.46 8.19 2gqcA2 ARG 23 HA 0.11 -0.01 0.58 -0.75 4.34 4.27 2gqcA2 ARG 23 HB2 0.08 0.46 0.30 -0.04 1.90 2.71 2gqcA2 ARG 23 HB3 0.06 0.13 0.13 -0.04 1.80 2.09 2gqcA2 ARG 23 HG2 0.02 -0.00 0.02 -0.04 1.67 1.67 2gqcA2 ARG 23 HG3 0.02 -0.04 0.02 -0.04 1.67 1.63 2gqcA2 ARG 23 HD2 0.03 0.05 -0.07 -0.04 3.22 3.19 2gqcA2 ARG 23 HD3 0.01 -0.02 -0.05 -0.04 3.22 3.11 2gqcA2 ARG 24 H 0.07 0.42 -0.47 -0.55 8.46 7.94 2gqcA2 ARG 24 HA 0.02 0.03 0.33 -0.75 4.34 3.96 2gqcA2 ARG 24 HB2 0.04 0.34 0.11 -0.04 1.90 2.34 2gqcA2 ARG 24 HB3 0.02 -0.06 0.01 -0.04 1.80 1.72 2gqcA2 ARG 24 HG2 0.02 -0.07 -0.02 -0.04 1.67 1.56 2gqcA2 ARG 24 HG3 0.05 0.24 -0.00 -0.04 1.67 1.91 2gqcA2 ARG 24 HD2 0.06 -0.06 -0.24 -0.04 3.22 2.94 2gqcA2 ARG 24 HD3 0.03 -0.03 -0.04 -0.04 3.22 3.14 2gqcA2 LEU 25 H 0.01 -0.01 -0.63 -0.55 8.37 7.19 2gqcA2 LEU 25 HA -0.08 0.08 0.24 -0.75 4.35 3.84 2gqcA2 LEU 25 HB2 -0.18 0.06 0.17 -0.04 1.64 1.64 2gqcA2 LEU 25 HB3 -0.16 0.13 0.27 -0.04 1.64 1.84 2gqcA2 LEU 25 HG -1.39 -0.09 0.01 -0.04 1.64 0.13 2gqcA2 LEU 25 HD13 -0.39 0.00 -0.21 -0.04 0.93 0.29 2gqcA2 LEU 25 HD23 -0.22 -0.00 -0.08 -0.04 0.89 0.55 2gqcA2 ASN 26 H -0.02 0.04 -0.04 -0.55 8.53 7.97 2gqcA2 ASN 26 HA -0.02 0.09 0.09 -0.75 4.76 4.16 2gqcA2 ASN 26 HB2 -0.02 -0.06 0.19 -0.04 2.88 2.95 2gqcA2 ASN 26 HB3 -0.03 0.32 0.57 -0.04 2.79 3.60 2gqcA2 ASN 26 HD21 -0.07 0.44 -0.10 -0.04 7.03 7.26 2gqcA2 ASN 26 HD22 -0.04 -0.11 -0.12 -0.04 7.74 7.43 2gqcA2 VAL 27 H 0.01 0.05 0.20 -0.55 8.24 7.95 2gqcA2 VAL 27 HA -0.25 -0.04 0.32 -0.75 4.13 3.41 2gqcA2 VAL 27 HB -0.03 -0.01 0.13 -0.04 2.12 2.17 2gqcA2 VAL 27 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 2gqcA2 VAL 27 HG23 -0.40 -0.02 0.03 -0.04 0.95 0.52 2gqcA2 PRO 28 HA -0.04 0.18 0.63 -0.51 4.44 4.70 2gqcA2 PRO 28 HB2 0.07 0.00 0.15 -0.04 2.28 2.46 2gqcA2 PRO 28 HB3 0.03 0.08 -0.01 -0.04 2.02 2.07 2gqcA2 PRO 28 HG2 0.24 -0.01 -0.15 -0.04 2.03 2.06 2gqcA2 PRO 28 HG3 0.12 0.03 -0.09 -0.04 2.03 2.05 2gqcA2 PRO 28 HD2 0.30 0.01 0.01 -0.04 3.68 3.96 2gqcA2 PRO 28 HD3 0.03 0.04 -0.32 -0.04 3.65 3.35 2gqcA2 HIS 29 H -0.49 0.11 -0.49 -0.55 8.41 7.00 2gqcA2 HIS 29 HA 0.10 0.28 0.57 -0.75 4.63 4.83 2gqcA2 HIS 29 HB2 0.16 -0.08 -0.15 -0.04 3.26 3.16 2gqcA2 HIS 29 HB3 0.17 -0.00 -0.22 -0.04 3.20 3.11 2gqcA2 HIS 29 HD2 0.22 0.01 -0.64 -0.04 6.97 6.51 2gqcA2 HIS 29 HE1 0.15 0.01 -0.25 -0.04 7.75 7.62 2gqcA2 ARG 30 H 0.27 0.32 0.14 -0.55 8.46 8.63 2gqcA2 ARG 30 HA 0.08 0.16 0.83 -0.75 4.34 4.66 2gqcA2 ARG 30 HB2 -0.03 0.09 0.11 -0.04 1.90 2.02 2gqcA2 ARG 30 HB3 0.07 0.09 0.27 -0.04 1.80 2.20 2gqcA2 ARG 30 HG2 -0.36 -0.06 -0.43 -0.04 1.67 0.78 2gqcA2 ARG 30 HG3 -0.23 0.04 -0.03 -0.04 1.67 1.41 2gqcA2 ARG 30 HD2 -0.40 0.06 -0.02 -0.04 3.22 2.82 2gqcA2 ARG 30 HD3 -0.87 -0.05 -0.08 -0.04 3.22 2.18 2gqcA2 VAL 31 H 0.10 0.23 0.17 -0.55 8.24 8.19 2gqcA2 VAL 31 HA 0.42 0.28 0.94 -0.75 4.13 5.01 2gqcA2 VAL 31 HB 0.10 0.01 0.13 -0.04 2.12 2.32 2gqcA2 VAL 31 HG13 0.14 -0.02 -0.09 -0.04 0.97 0.95 2gqcA2 VAL 31 HG23 0.33 -0.01 -0.23 -0.04 0.95 0.99 2gqcA2 SER 32 H 0.32 0.64 0.35 -0.55 8.46 9.22 2gqcA2 SER 32 HA 0.05 0.22 0.73 -0.75 4.49 4.73 2gqcA2 SER 32 HB2 0.37 -0.01 -0.02 -0.04 3.95 4.25 2gqcA2 SER 32 HB3 0.06 -0.08 0.11 -0.04 3.93 3.98 2gqcA2 GLU 33 H 0.11 0.23 0.05 -0.55 8.60 8.45 2gqcA2 GLU 33 HA 0.14 0.23 0.70 -0.75 4.29 4.60 2gqcA2 GLU 33 HB2 0.07 -0.01 0.12 -0.04 2.09 2.23 2gqcA2 GLU 33 HB3 0.07 0.07 -0.15 -0.04 1.99 1.93 2gqcA2 GLU 33 HG2 0.05 0.03 -0.07 -0.04 2.34 2.32 2gqcA2 GLU 33 HG3 0.09 0.09 -0.19 -0.04 2.34 2.29 2gqcA2 GLU 34 H 0.12 0.57 0.07 -0.55 8.60 8.81 2gqcA2 GLU 34 HA 0.11 0.18 0.92 -0.75 4.29 4.75 2gqcA2 GLU 34 HB2 0.04 0.02 0.01 -0.04 2.09 2.12 2gqcA2 GLU 34 HB3 0.07 0.04 -0.01 -0.04 1.99 2.05 2gqcA2 GLU 34 HG2 0.45 -0.13 -0.24 -0.04 2.34 2.38 2gqcA2 GLU 34 HG3 0.63 0.04 -0.11 -0.04 2.34 2.85 2gqcA2 SER 35 H 0.04 0.24 0.12 -0.55 8.46 8.31 2gqcA2 SER 35 HA 0.01 0.06 0.33 -0.75 4.49 4.14 2gqcA2 SER 35 HB2 -0.02 0.19 -0.00 -0.04 3.95 4.07 2gqcA2 SER 35 HB3 -0.01 0.02 0.13 -0.04 3.93 4.03 2gqcA2 GLY 36 H 0.04 0.04 -1.27 -0.55 8.43 6.70 2gqcA2 GLY 36 HA2 0.03 0.02 0.17 -0.51 4.01 3.73 2gqcA2 GLY 36 HA3 0.02 0.20 0.79 -0.51 4.01 4.52 2gqcA2 GLN 37 H 0.03 0.40 -0.14 -0.55 8.47 8.22 2gqcA2 GLN 37 HA 0.06 0.01 0.51 -0.75 4.36 4.19 2gqcA2 GLN 37 HB2 0.01 0.16 -0.15 -0.04 2.15 2.12 2gqcA2 GLN 37 HB3 0.05 -0.27 0.08 -0.04 2.02 1.84 2gqcA2 GLN 37 HG2 0.02 -0.01 -0.10 -0.04 2.40 2.27 2gqcA2 GLN 37 HG3 -0.00 0.13 -0.03 -0.04 2.39 2.44 2gqcA2 GLN 37 HE21 -0.01 0.02 -0.04 -0.04 6.97 6.89 2gqcA2 GLN 37 HE22 -0.02 0.04 -0.06 -0.04 7.69 7.62 2gqcA2 GLN 38 H 0.14 0.02 0.25 -0.55 8.47 8.34 2gqcA2 GLN 38 HA 0.20 0.31 0.98 -0.75 4.36 5.10 2gqcA2 GLN 38 HB2 0.54 0.11 0.22 -0.04 2.15 2.97 2gqcA2 GLN 38 HB3 0.38 0.06 0.14 -0.04 2.02 2.56 2gqcA2 GLN 38 HG2 0.09 0.07 0.09 -0.04 2.40 2.60 2gqcA2 GLN 38 HG3 0.11 -0.13 0.21 -0.04 2.39 2.54 2gqcA2 GLN 38 HE21 -0.03 0.00 0.03 -0.04 6.97 6.92 2gqcA2 GLN 38 HE22 0.00 0.02 0.03 -0.04 7.69 7.70 2gqcA2 VAL 39 H 0.32 0.67 0.25 -0.55 8.24 8.93 2gqcA2 VAL 39 HA -0.29 0.08 1.16 -0.75 4.13 4.33 2gqcA2 VAL 39 HB 0.36 -0.13 -0.08 -0.04 2.12 2.23 2gqcA2 VAL 39 HG13 -0.36 0.10 -0.13 -0.04 0.97 0.53 2gqcA2 VAL 39 HG23 -0.02 -0.04 -0.47 -0.04 0.95 0.38 2gqcA2 LEU 40 H -0.44 0.64 0.06 -0.55 8.37 8.09 2gqcA2 LEU 40 HA 0.25 0.73 0.99 -0.75 4.35 5.56 2gqcA2 LEU 40 HB2 -1.07 -0.02 -0.20 -0.04 1.64 0.30 2gqcA2 LEU 40 HB3 -0.64 -0.15 -0.12 -0.04 1.64 0.69 2gqcA2 LEU 40 HG -0.38 0.10 -0.17 -0.04 1.64 1.14 2gqcA2 LEU 40 HD13 -0.48 -0.00 -0.16 -0.04 0.93 0.24 2gqcA2 LEU 40 HD23 -0.06 0.00 -0.45 -0.04 0.89 0.34 2gqcA2 TRP 41 H 0.46 0.56 0.20 -0.55 7.97 8.64 2gqcA2 TRP 41 HA -0.07 0.28 0.99 -0.75 4.62 5.08 2gqcA2 TRP 41 HB2 0.01 0.05 0.05 -0.04 3.23 3.29 2gqcA2 TRP 41 HB3 -0.02 -0.10 -0.71 -0.04 3.23 2.36 2gqcA2 TRP 41 HD1 -0.04 -0.07 -0.57 -0.04 7.22 6.51 2gqcA2 TRP 41 HE1 -0.02 -0.07 -0.29 -0.04 10.20 9.77 2gqcA2 TRP 41 HE3 -0.01 0.37 -0.26 -0.04 7.59 7.65 2gqcA2 TRP 41 HZ2 -0.01 -0.05 -0.11 -0.04 7.44 7.22 2gqcA2 TRP 41 HZ3 -0.01 0.05 0.00 -0.04 7.13 7.13 2gqcA2 TRP 41 HH2 -0.01 0.01 -0.04 -0.04 7.19 7.11 2gqcA2 VAL 42 H 0.06 0.11 -0.00 -0.55 8.24 7.86 2gqcA2 VAL 42 HA 0.14 0.42 0.26 -0.75 4.13 4.19 2gqcA2 VAL 42 HB 0.23 -0.14 -0.11 -0.04 2.12 2.06 2gqcA2 VAL 42 HG13 0.16 -0.03 -0.14 -0.04 0.97 0.92 2gqcA2 VAL 42 HG23 0.13 0.09 0.12 -0.04 0.95 1.25 2gqcA2 PRO 43 HA -0.00 0.29 0.72 -0.51 4.44 4.94 2gqcA2 PRO 43 HB2 -0.05 -0.50 -0.20 -0.04 2.28 1.49 2gqcA2 PRO 43 HB3 -0.08 0.18 -0.30 -0.04 2.02 1.77 2gqcA2 PRO 43 HG2 -0.05 0.07 -0.15 -0.04 2.03 1.86 2gqcA2 PRO 43 HG3 -0.09 0.09 -0.01 -0.04 2.03 1.97 2gqcA2 PRO 43 HD2 0.03 -0.19 -0.02 -0.04 3.68 3.46 2gqcA2 PRO 43 HD3 0.00 -0.09 0.23 -0.04 3.65 3.75 2gqcA2 ASP 44 H -0.03 -0.07 -0.09 -0.55 8.40 7.67 2gqcA2 ASP 44 HA 0.01 0.22 0.66 -0.75 4.63 4.77 2gqcA2 ASP 44 HB2 -0.01 -0.21 0.09 -0.04 2.71 2.54 2gqcA2 ASP 44 HB3 -0.00 0.08 0.08 -0.04 2.70 2.82 2gqcA2 GLU 45 H -0.02 -0.04 0.15 -0.55 8.60 8.14 2gqcA2 GLU 45 HA -0.04 0.32 0.85 -0.75 4.29 4.67 2gqcA2 GLU 45 HB2 -0.02 0.15 -0.07 -0.04 2.09 2.12 2gqcA2 GLU 45 HB3 -0.02 -0.13 0.18 -0.04 1.99 1.99 2gqcA2 GLU 45 HG2 -0.03 -0.00 -0.18 -0.04 2.34 2.09 2gqcA2 GLU 45 HG3 -0.03 0.08 0.04 -0.04 2.34 2.39 2gqcA2 ARG 46 H -0.02 0.22 0.21 -0.55 8.46 8.31 2gqcA2 ARG 46 HA -0.03 0.20 0.61 -0.75 4.34 4.36 2gqcA2 ARG 46 HB2 -0.03 0.10 0.11 -0.04 1.90 2.03 2gqcA2 ARG 46 HB3 -0.02 0.06 0.15 -0.04 1.80 1.95 2gqcA2 ARG 46 HG2 -0.01 0.10 0.04 -0.04 1.67 1.76 2gqcA2 ARG 46 HG3 -0.02 -0.28 0.11 -0.04 1.67 1.44 2gqcA2 ARG 46 HD2 -0.01 0.05 -0.08 -0.04 3.22 3.13 2gqcA2 ARG 46 HD3 -0.03 -0.04 -0.58 -0.04 3.22 2.54 2gqcA2 LEU 47 H -0.03 -0.07 -0.05 -0.55 8.37 7.68 2gqcA2 LEU 47 HA -0.04 0.21 0.40 -0.75 4.35 4.17 2gqcA2 LEU 47 HB2 -0.01 0.01 0.10 -0.04 1.64 1.70 2gqcA2 LEU 47 HB3 -0.03 -0.23 0.02 -0.04 1.64 1.36 2gqcA2 LEU 47 HG -0.01 0.06 0.02 -0.04 1.64 1.67 2gqcA2 LEU 47 HD13 0.01 0.04 -0.03 -0.04 0.93 0.90 2gqcA2 LEU 47 HD23 -0.04 0.04 -0.06 -0.04 0.89 0.79 2gqcA2 ALA 48 H -0.05 -0.01 -0.50 -0.55 8.40 7.29 2gqcA2 ALA 48 HA -0.09 0.04 0.25 -0.75 4.34 3.77 2gqcA2 ALA 48 HB3 -0.08 0.05 -0.06 -0.04 1.41 1.28 2gqcA2 GLU 49 H -0.06 0.25 -0.49 -0.55 8.60 7.76 2gqcA2 GLU 49 HA -0.06 0.09 0.31 -0.75 4.29 3.88 2gqcA2 GLU 49 HB2 -0.05 0.12 0.10 -0.04 2.09 2.22 2gqcA2 GLU 49 HB3 -0.05 0.02 0.06 -0.04 1.99 1.98 2gqcA2 GLU 49 HG2 -0.05 0.08 0.11 -0.04 2.34 2.45 2gqcA2 GLU 49 HG3 -0.04 0.01 0.06 -0.04 2.34 2.33 2gqcA2 GLN 50 H -0.07 0.28 -0.21 -0.55 8.47 7.92 2gqcA2 GLN 50 HA -0.08 0.07 0.36 -0.75 4.36 3.97 2gqcA2 GLN 50 HB2 -0.06 -0.00 0.10 -0.04 2.15 2.14 2gqcA2 GLN 50 HB3 -0.06 0.04 0.11 -0.04 2.02 2.07 2gqcA2 GLN 50 HG2 -0.04 -0.09 0.03 -0.04 2.40 2.26 2gqcA2 GLN 50 HG3 -0.08 0.26 -0.04 -0.04 2.39 2.49 2gqcA2 GLN 50 HE21 0.05 0.04 -0.04 -0.04 6.97 6.97 2gqcA2 GLN 50 HE22 0.01 -0.05 -0.04 -0.04 7.69 7.57 2gqcA2 VAL 51 H -0.14 0.25 -0.69 -0.55 8.24 7.10 2gqcA2 VAL 51 HA -0.53 0.11 0.20 -0.75 4.13 3.15 2gqcA2 VAL 51 HB -0.18 0.08 -0.07 -0.04 2.12 1.91 2gqcA2 VAL 51 HG13 -0.21 0.03 -0.09 -0.04 0.97 0.67 2gqcA2 VAL 51 HG23 -0.34 -0.00 -0.19 -0.04 0.95 0.38 2gqcA2 ARG 52 H -0.15 0.39 0.02 -0.55 8.46 8.17 2gqcA2 ARG 52 HA 0.00 0.12 0.53 -0.75 4.34 4.24 2gqcA2 ARG 52 HB2 0.08 0.06 0.01 -0.04 1.90 2.01 2gqcA2 ARG 52 HB3 0.02 -0.03 0.09 -0.04 1.80 1.84 2gqcA2 ARG 52 HG2 -0.15 -0.10 -0.09 -0.04 1.67 1.29 2gqcA2 ARG 52 HG3 -0.10 0.18 0.19 -0.04 1.67 1.90 2gqcA2 ARG 52 HD2 -0.01 -0.05 0.04 -0.04 3.22 3.16 2gqcA2 ARG 52 HD3 -0.11 0.39 0.02 -0.04 3.22 3.48 2gqcA2 GLU 53 H -0.04 0.32 -0.06 -0.55 8.60 8.27 2gqcA2 GLU 53 HA 0.04 0.08 0.20 -0.75 4.29 3.85 2gqcA2 GLU 53 HB2 -0.03 0.17 0.09 -0.04 2.09 2.28 2gqcA2 GLU 53 HB3 -0.01 -0.02 0.08 -0.04 1.99 2.00 2gqcA2 GLU 53 HG2 0.00 -0.05 0.03 -0.04 2.34 2.28 2gqcA2 GLU 53 HG3 -0.03 0.10 0.22 -0.04 2.34 2.59 2gqcA2 LEU 54 H -0.01 0.23 -0.46 -0.55 8.37 7.58 2gqcA2 LEU 54 HA 0.10 0.17 0.97 -0.75 4.35 4.84 2gqcA2 LEU 54 HB2 0.01 0.60 0.27 -0.04 1.64 2.48 2gqcA2 LEU 54 HB3 0.09 -0.09 0.11 -0.04 1.64 1.70 2gqcA2 LEU 54 HG -0.32 0.00 0.03 -0.04 1.64 1.31 2gqcA2 LEU 54 HD13 -0.10 -0.01 -0.10 -0.04 0.93 0.68 2gqcA2 LEU 54 HD23 -0.15 -0.01 0.02 -0.04 0.89 0.71 2gqcA2 TYR 55 H 0.15 0.34 -0.22 -0.55 8.29 8.01 2gqcA2 TYR 55 HA 0.10 -0.06 0.45 -0.75 4.56 4.30 2gqcA2 TYR 55 HB2 0.16 0.15 0.23 -0.04 3.06 3.55 2gqcA2 TYR 55 HB3 0.16 -0.05 -0.00 -0.04 2.98 3.05 2gqcA2 TYR 55 HD2 0.10 -0.12 0.00 -0.04 7.15 7.09 2gqcA2 TYR 55 HE2 0.10 -0.04 -0.04 -0.04 6.85 6.83 2gqcA2 ARG 56 H 0.19 0.28 -0.58 -0.55 8.46 7.80 2gqcA2 ARG 56 HA 0.04 0.05 0.30 -0.75 4.34 3.98 2gqcA2 ARG 56 HB2 -0.14 -0.05 0.12 -0.04 1.90 1.79 2gqcA2 ARG 56 HB3 -0.02 0.14 0.09 -0.04 1.80 1.96 2gqcA2 ARG 56 HG2 0.06 0.28 -0.14 -0.04 1.67 1.84 2gqcA2 ARG 56 HG3 0.01 -0.06 -0.24 -0.04 1.67 1.34 2gqcA2 ARG 56 HD2 -0.07 -0.04 0.00 -0.04 3.22 3.06 2gqcA2 ARG 56 HD3 -0.01 -0.05 -0.01 -0.04 3.22 3.11 2gqcA2 ARG 57 H 0.18 0.36 -0.62 -0.55 8.46 7.82 2gqcA2 ARG 57 HA 0.04 0.09 0.91 -0.75 4.34 4.62 2gqcA2 ARG 57 HB2 0.22 0.01 -0.02 -0.04 1.90 2.07 2gqcA2 ARG 57 HB3 0.09 0.03 0.01 -0.04 1.80 1.89 2gqcA2 ARG 57 HG2 0.12 -0.01 -0.17 -0.04 1.67 1.57 2gqcA2 ARG 57 HG3 0.30 -0.09 0.20 -0.04 1.67 2.04 2gqcA2 ARG 57 HD2 0.09 0.13 0.05 -0.04 3.22 3.45 2gqcA2 ARG 57 HD3 0.35 -0.07 -0.01 -0.04 3.22 3.45 2gqcA2 TYR 58 H 0.32 0.76 0.27 -0.55 8.29 9.08 2gqcA2 TYR 58 HA 0.03 0.33 0.86 -0.75 4.56 5.02 2gqcA2 TYR 58 HB2 0.06 -0.01 0.17 -0.04 3.06 3.24 2gqcA2 TYR 58 HB3 0.04 0.00 -0.03 -0.04 2.98 2.95 2gqcA2 TYR 58 HD2 0.03 -0.08 -0.13 -0.04 7.15 6.93 2gqcA2 TYR 58 HE2 0.01 -0.00 -0.05 -0.04 6.85 6.77 2gqcA2 PRO 59 HA 0.08 0.08 0.44 -0.51 4.44 4.53 2gqcA2 PRO 59 HB2 0.09 -0.01 0.05 -0.04 2.28 2.38 2gqcA2 PRO 59 HB3 0.03 0.08 0.07 -0.04 2.02 2.15 2gqcA2 PRO 59 HG2 0.46 0.04 -0.10 -0.04 2.03 2.39 2gqcA2 PRO 59 HG3 0.20 0.05 0.03 -0.04 2.03 2.26 2gqcA2 PRO 59 HD2 0.28 0.35 -0.18 -0.04 3.68 4.08 2gqcA2 PRO 59 HD3 0.25 0.09 0.08 -0.04 3.65 4.03 2gqcA2 GLU 60 H 0.09 0.07 -0.25 -0.55 8.60 7.96 2gqcA2 GLU 60 HA -0.00 0.26 0.92 -0.75 4.29 4.71 2gqcA2 GLU 60 HB2 -0.02 -0.02 0.03 -0.04 2.09 2.03 2gqcA2 GLU 60 HB3 0.06 0.50 0.17 -0.04 1.99 2.68 2gqcA2 GLU 60 HG2 0.04 0.24 0.10 -0.04 2.34 2.68 2gqcA2 GLU 60 HG3 0.03 -0.13 -0.09 -0.04 2.34 2.10 2gqcA2 GLY 61 H 0.06 -0.05 -0.52 -0.55 8.43 7.37 2gqcA2 GLY 61 HA2 -0.01 -0.17 0.27 -0.51 4.01 3.58 2gqcA2 GLY 61 HA3 -0.02 0.30 -0.18 -0.51 4.01 3.61 2gqcA2 ASP 62 H 0.01 -0.17 -1.53 -0.55 8.40 6.15 2gqcA2 ASP 62 HA -0.02 0.13 0.34 -0.75 4.63 4.32 2gqcA2 ASP 62 HB2 0.01 0.27 -0.06 -0.04 2.71 2.89 2gqcA2 ASP 62 HB3 -0.00 -0.16 -0.01 -0.04 2.70 2.48 2gqcA2 PRO 63 HA -0.02 0.08 0.40 -0.51 4.44 4.38 2gqcA2 PRO 63 HB2 -0.01 0.01 -0.06 -0.04 2.28 2.18 2gqcA2 PRO 63 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 2gqcA2 PRO 63 HG2 -0.00 0.01 0.07 -0.04 2.03 2.06 2gqcA2 PRO 63 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 2gqcA2 PRO 63 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 2gqcA2 PRO 63 HD3 -0.03 0.16 0.09 -0.04 3.65 3.83 2gqcA2 GLN 64 H -0.01 -0.10 -0.86 -0.55 8.47 6.95 2gqcA2 GLN 64 HA -0.01 0.02 0.46 -0.75 4.36 4.08 2gqcA2 GLN 64 HB2 -0.01 -0.02 0.10 -0.04 2.15 2.18 2gqcA2 GLN 64 HB3 -0.00 0.01 0.02 -0.04 2.02 2.00 2gqcA2 GLN 64 HG2 -0.00 -0.02 0.02 -0.04 2.40 2.36 2gqcA2 GLN 64 HG3 -0.00 -0.07 0.01 -0.04 2.39 2.29 2gqcA2 GLN 64 HE21 -0.01 0.12 0.06 -0.04 6.97 7.10 2gqcA2 GLN 64 HE22 -0.01 -0.08 0.03 -0.04 7.69 7.60 2gqcA2 ALA 65 H -0.01 0.24 -0.10 -0.55 8.40 7.98 2gqcA2 ALA 65 HA -0.01 0.18 0.88 -0.75 4.34 4.64 2gqcA2 ALA 65 HB3 -0.00 -0.00 -0.12 -0.04 1.41 1.25 2gqcA2 THR 66 H -0.00 0.66 0.21 -0.55 8.28 8.61 2gqcA2 THR 66 HA -0.01 0.06 -0.27 -0.75 4.39 3.42 2gqcA2 THR 66 HB 0.02 0.07 -0.64 -0.04 4.32 3.72 2gqcA2 THR 66 HG23 0.02 -0.05 -0.15 -0.04 1.22 1.00 2gqcA2 LEU 67 H -0.03 0.54 -0.21 -0.55 8.37 8.13 2gqcA2 LEU 67 HA -0.06 0.13 0.47 -0.75 4.35 4.13 2gqcA2 LEU 67 HB2 -0.07 0.28 0.10 -0.04 1.64 1.90 2gqcA2 LEU 67 HB3 -0.05 -0.05 0.21 -0.04 1.64 1.71 2gqcA2 LEU 67 HG -0.10 -0.09 -0.07 -0.04 1.64 1.34 2gqcA2 LEU 67 HD13 -0.25 0.03 0.13 -0.04 0.93 0.79 2gqcA2 LEU 67 HD23 -0.09 -0.03 -0.00 -0.04 0.89 0.73 2gqcA2 GLU 68 H -0.02 0.20 0.54 -0.55 8.60 8.78 2gqcA2 GLU 68 HA -0.01 0.01 0.46 -0.75 4.29 4.00 2gqcA2 GLU 68 HB2 -0.02 0.16 -0.02 -0.04 2.09 2.16 2gqcA2 GLU 68 HB3 -0.01 -0.04 0.27 -0.04 1.99 2.17 2gqcA2 GLU 68 HG2 -0.02 -0.01 0.01 -0.04 2.34 2.29 2gqcA2 GLU 68 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.30 2gqcA2 ALA 69 H -0.02 0.42 -0.88 -0.55 8.40 7.37 2gqcA2 ALA 69 HA -0.02 0.17 0.77 -0.75 4.34 4.50 2gqcA2 ALA 69 HB3 -0.01 0.00 -0.13 -0.04 1.41 1.23 2gqcA2 ALA 70 H -0.03 0.12 -0.13 -0.55 8.40 7.81 2gqcA2 ALA 70 HA -0.03 0.05 0.17 -0.75 4.34 3.77 2gqcA2 ALA 70 HB3 -0.10 0.11 0.13 -0.04 1.41 1.52