============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 5 1.000 -21.940 7.599 -4.643 -99.200 -91.000 TYR 7 0.840 -14.997 4.294 0.152 -99.200 -91.000 TYR 25 0.840 -4.964 3.651 -2.169 -99.200 -91.000 TRP 29 1.040 -10.526 -7.725 -0.781 -99.200 -91.000 TRP6 29 1.020 -10.236 -6.376 1.145 -99.200 -91.000 TRP 37 1.040 -4.916 -1.183 3.698 -99.200 -91.000 TRP6 37 1.020 -4.938 -1.655 6.002 -99.200 -91.000 HIS 42 0.900 3.076 -3.195 -6.214 -99.200 -91.000 TYR 51 0.840 -14.460 5.715 -4.061 -99.200 -91.000 TYR 57 0.840 -14.210 15.181 4.578 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3qA10 GLY 1 HA2 -0.03 -0.16 0.13 -0.51 4.01 3.44 1x3qA10 GLY 1 HA3 -0.05 0.24 -0.04 -0.51 4.01 3.66 1x3qA10 SER 2 H -0.05 0.06 0.03 -0.55 8.46 7.95 1x3qA10 SER 2 HA -0.05 0.10 0.54 -0.75 4.49 4.33 1x3qA10 SER 2 HB2 -0.03 -0.02 0.11 -0.04 3.95 3.97 1x3qA10 SER 2 HB3 -0.03 -0.06 0.18 -0.04 3.93 3.98 1x3qA10 GLN 3 H -0.03 0.09 -0.02 -0.55 8.47 7.97 1x3qA10 GLN 3 HA 0.13 -0.05 0.26 -0.75 4.36 3.95 1x3qA10 GLN 3 HB2 0.03 0.30 0.28 -0.04 2.15 2.72 1x3qA10 GLN 3 HB3 0.03 -0.06 -0.24 -0.04 2.02 1.71 1x3qA10 GLN 3 HG2 0.29 -0.28 -0.39 -0.04 2.40 1.97 1x3qA10 GLN 3 HG3 0.19 0.11 -0.26 -0.04 2.39 2.39 1x3qA10 GLN 3 HE21 0.05 0.32 -0.08 -0.04 6.97 7.22 1x3qA10 GLN 3 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.58 1x3qA10 VAL 4 H 0.11 0.03 -0.03 -0.55 8.24 7.80 1x3qA10 VAL 4 HA -0.01 0.19 0.73 -0.75 4.13 4.28 1x3qA10 VAL 4 HB -0.03 -0.22 0.11 -0.04 2.12 1.95 1x3qA10 VAL 4 HG13 -0.01 0.01 -0.09 -0.04 0.97 0.84 1x3qA10 VAL 4 HG23 -0.18 0.03 -0.30 -0.04 0.95 0.47 1x3qA10 PHE 5 H 0.10 -0.01 0.04 -0.55 8.34 7.92 1x3qA10 PHE 5 HA -0.04 0.16 0.42 -0.75 4.62 4.40 1x3qA10 PHE 5 HB2 -0.16 0.06 0.16 -0.04 3.15 3.16 1x3qA10 PHE 5 HB3 -0.15 -0.11 0.22 -0.04 3.06 2.97 1x3qA10 PHE 5 HD2 -0.05 0.00 0.07 -0.04 7.28 7.26 1x3qA10 PHE 5 HE2 -0.01 0.02 0.01 -0.04 7.38 7.36 1x3qA10 PHE 5 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 1x3qA10 GLU 6 H -0.29 -0.01 0.12 -0.55 8.60 7.88 1x3qA10 GLU 6 HA -0.19 0.29 0.68 -0.75 4.29 4.31 1x3qA10 GLU 6 HB2 -0.29 -0.13 0.16 -0.04 2.09 1.79 1x3qA10 GLU 6 HB3 -0.15 0.01 -0.04 -0.04 1.99 1.78 1x3qA10 GLU 6 HG2 -1.33 -0.04 -0.05 -0.04 2.34 0.88 1x3qA10 GLU 6 HG3 -0.45 0.01 -0.01 -0.04 2.34 1.86 1x3qA10 TYR 7 H 0.13 -0.01 0.10 -0.55 8.29 7.96 1x3qA10 TYR 7 HA 0.16 -0.02 0.34 -0.75 4.56 4.29 1x3qA10 TYR 7 HB2 0.09 -0.05 -0.43 -0.04 3.06 2.63 1x3qA10 TYR 7 HB3 0.05 0.15 0.27 -0.04 2.98 3.41 1x3qA10 TYR 7 HD2 0.06 -0.15 0.06 -0.04 7.15 7.09 1x3qA10 TYR 7 HE2 -0.01 0.06 0.09 -0.04 6.85 6.94 1x3qA10 ALA 8 H 0.10 0.02 -0.30 -0.55 8.40 7.68 1x3qA10 ALA 8 HA 0.08 0.26 0.83 -0.75 4.34 4.75 1x3qA10 ALA 8 HB3 0.03 0.05 -0.02 -0.04 1.41 1.43 1x3qA10 GLU 9 H 0.12 0.13 -0.29 -0.55 8.60 8.01 1x3qA10 GLU 9 HA 0.05 0.16 0.32 -0.75 4.29 4.06 1x3qA10 GLU 9 HB2 0.01 -0.23 -0.09 -0.04 2.09 1.73 1x3qA10 GLU 9 HB3 0.01 0.12 0.03 -0.04 1.99 2.12 1x3qA10 GLU 9 HG2 0.06 -0.20 -0.23 -0.04 2.34 1.93 1x3qA10 GLU 9 HG3 -0.03 0.08 -0.58 -0.04 2.34 1.76 1x3qA10 VAL 10 H 0.09 0.07 -0.32 -0.55 8.24 7.53 1x3qA10 VAL 10 HA 0.17 0.27 -0.35 -0.75 4.13 3.47 1x3qA10 VAL 10 HB 0.07 0.17 -0.53 -0.04 2.12 1.79 1x3qA10 VAL 10 HG13 0.09 -0.02 0.13 -0.04 0.97 1.12 1x3qA10 VAL 10 HG23 0.08 0.01 -0.07 -0.04 0.95 0.93 1x3qA10 ASP 11 H 0.06 -0.29 -0.40 -0.55 8.40 7.22 1x3qA10 ASP 11 HA 0.10 -0.04 0.24 -0.75 4.63 4.17 1x3qA10 ASP 11 HB2 0.06 0.24 -0.39 -0.04 2.71 2.58 1x3qA10 ASP 11 HB3 0.04 -0.05 0.01 -0.04 2.70 2.66 1x3qA10 GLU 12 H -0.02 -0.12 -0.22 -0.55 8.60 7.69 1x3qA10 GLU 12 HA -0.09 0.26 0.80 -0.75 4.29 4.51 1x3qA10 GLU 12 HB2 -0.08 -0.04 0.17 -0.04 2.09 2.10 1x3qA10 GLU 12 HB3 -0.09 0.07 0.12 -0.04 1.99 2.06 1x3qA10 GLU 12 HG2 -0.00 -0.06 -0.28 -0.04 2.34 1.95 1x3qA10 GLU 12 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.28 1x3qA10 ILE 13 H -0.23 0.14 -0.13 -0.55 8.25 7.48 1x3qA10 ILE 13 HA -0.29 -0.45 0.43 -0.75 4.18 3.12 1x3qA10 ILE 13 HB -0.05 0.18 -0.03 -0.04 1.89 1.94 1x3qA10 ILE 13 HG12 0.07 0.14 -0.15 -0.04 1.49 1.51 1x3qA10 ILE 13 HG13 -0.16 0.02 -0.39 -0.04 1.21 0.64 1x3qA10 ILE 13 HG23 -0.02 -0.14 0.02 -0.04 0.93 0.75 1x3qA10 ILE 13 HD13 -0.10 0.01 -0.18 -0.04 0.88 0.57 1x3qA10 VAL 14 H -0.16 -0.41 -0.04 -0.55 8.24 7.09 1x3qA10 VAL 14 HA 0.21 0.24 0.75 -0.75 4.13 4.58 1x3qA10 VAL 14 HB -0.02 -0.22 -0.58 -0.04 2.12 1.26 1x3qA10 VAL 14 HG13 -0.26 0.01 0.01 -0.04 0.97 0.68 1x3qA10 VAL 14 HG23 0.09 -0.03 0.01 -0.04 0.95 0.97 1x3qA10 GLU 15 H -0.16 -0.30 -0.03 -0.55 8.60 7.56 1x3qA10 GLU 15 HA -0.19 0.25 0.49 -0.75 4.29 4.08 1x3qA10 GLU 15 HB2 -0.32 -0.12 -0.18 -0.04 2.09 1.43 1x3qA10 GLU 15 HB3 -0.44 0.01 0.13 -0.04 1.99 1.65 1x3qA10 GLU 15 HG2 -0.26 0.01 0.18 -0.04 2.34 2.22 1x3qA10 GLU 15 HG3 -0.44 0.30 0.17 -0.04 2.34 2.33 1x3qA10 LYS 16 H -0.35 0.41 0.17 -0.55 8.42 8.10 1x3qA10 LYS 16 HA -0.60 0.29 0.48 -0.75 4.32 3.74 1x3qA10 LYS 16 HB2 -1.46 -0.23 0.16 -0.04 1.87 0.29 1x3qA10 LYS 16 HB3 -0.79 0.21 0.06 -0.04 1.79 1.24 1x3qA10 LYS 16 HG2 0.24 -0.03 -0.23 -0.04 1.46 1.40 1x3qA10 LYS 16 HG3 -0.04 -0.03 -0.35 -0.04 1.46 0.99 1x3qA10 LYS 16 HD2 -0.10 0.13 -0.66 -0.04 1.69 1.03 1x3qA10 LYS 16 HD3 -0.07 -0.15 -0.11 -0.04 1.68 1.32 1x3qA10 LYS 16 HE2 0.18 -0.09 0.07 -0.04 2.99 3.11 1x3qA10 LYS 16 HE3 0.09 0.05 -0.09 -0.04 2.99 2.99 1x3qA10 ARG 17 H -0.37 -0.00 0.15 -0.55 8.46 7.68 1x3qA10 ARG 17 HA -0.02 -0.02 0.33 -0.75 4.34 3.87 1x3qA10 ARG 17 HB2 -0.06 -0.08 -0.16 -0.04 1.90 1.55 1x3qA10 ARG 17 HB3 -0.12 0.24 0.55 -0.04 1.80 2.43 1x3qA10 ARG 17 HG2 -0.02 0.03 0.09 -0.04 1.67 1.73 1x3qA10 ARG 17 HG3 -0.00 0.14 0.10 -0.04 1.67 1.86 1x3qA10 ARG 17 HD2 0.03 -0.08 0.00 -0.04 3.22 3.13 1x3qA10 ARG 17 HD3 0.02 0.00 -0.01 -0.04 3.22 3.19 1x3qA10 GLY 18 H 0.05 -0.26 0.11 -0.55 8.43 7.78 1x3qA10 GLY 18 HA2 0.27 0.12 0.29 -0.51 4.01 4.18 1x3qA10 GLY 18 HA3 0.21 0.12 0.31 -0.51 4.01 4.15 1x3qA10 LYS 19 H 0.12 0.14 -0.06 -0.55 8.42 8.07 1x3qA10 LYS 19 HA 0.06 0.24 0.36 -0.75 4.32 4.22 1x3qA10 LYS 19 HB2 0.05 -0.19 0.12 -0.04 1.87 1.81 1x3qA10 LYS 19 HB3 0.04 -0.06 0.21 -0.04 1.79 1.94 1x3qA10 LYS 19 HG2 0.09 0.02 0.08 -0.04 1.46 1.61 1x3qA10 LYS 19 HG3 0.05 0.02 0.06 -0.04 1.46 1.55 1x3qA10 LYS 19 HD2 0.05 0.00 0.03 -0.04 1.69 1.73 1x3qA10 LYS 19 HD3 0.08 0.08 -0.09 -0.04 1.68 1.71 1x3qA10 LYS 19 HE2 0.11 0.01 -0.02 -0.04 2.99 3.05 1x3qA10 LYS 19 HE3 0.06 -0.01 0.01 -0.04 2.99 3.00 1x3qA10 GLY 20 H 0.04 0.14 0.10 -0.55 8.43 8.16 1x3qA10 GLY 20 HA2 0.03 0.18 0.36 -0.51 4.01 4.07 1x3qA10 GLY 20 HA3 0.03 0.04 0.30 -0.51 4.01 3.87 1x3qA10 LYS 21 H 0.04 -0.15 -0.33 -0.55 8.42 7.42 1x3qA10 LYS 21 HA 0.03 0.26 0.82 -0.75 4.32 4.69 1x3qA10 LYS 21 HB2 0.02 0.11 -0.14 -0.04 1.87 1.82 1x3qA10 LYS 21 HB3 0.02 -0.06 0.02 -0.04 1.79 1.73 1x3qA10 LYS 21 HG2 0.02 -0.06 -0.24 -0.04 1.46 1.14 1x3qA10 LYS 21 HG3 0.02 0.03 0.05 -0.04 1.46 1.51 1x3qA10 LYS 21 HD2 0.01 0.05 -0.02 -0.04 1.69 1.69 1x3qA10 LYS 21 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 1x3qA10 LYS 21 HE2 0.01 -0.04 -0.03 -0.04 2.99 2.89 1x3qA10 LYS 21 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1x3qA10 ASP 22 H 0.04 -0.01 0.01 -0.55 8.40 7.89 1x3qA10 ASP 22 HA 0.03 0.13 0.50 -0.75 4.63 4.53 1x3qA10 ASP 22 HB2 0.00 0.05 0.17 -0.04 2.71 2.89 1x3qA10 ASP 22 HB3 0.01 0.06 0.11 -0.04 2.70 2.85 1x3qA10 VAL 23 H 0.08 0.81 0.11 -0.55 8.24 8.69 1x3qA10 VAL 23 HA 0.15 -0.04 0.55 -0.75 4.13 4.03 1x3qA10 VAL 23 HB 0.21 -0.12 -0.05 -0.04 2.12 2.12 1x3qA10 VAL 23 HG13 0.17 -0.02 0.04 -0.04 0.97 1.12 1x3qA10 VAL 23 HG23 0.09 0.15 -0.19 -0.04 0.95 0.96 1x3qA10 GLU 24 H 0.10 0.14 0.14 -0.55 8.60 8.43 1x3qA10 GLU 24 HA 0.31 -0.02 -0.02 -0.75 4.29 3.82 1x3qA10 GLU 24 HB2 0.24 0.04 -0.63 -0.04 2.09 1.70 1x3qA10 GLU 24 HB3 0.08 -0.10 -0.86 -0.04 1.99 1.06 1x3qA10 GLU 24 HG2 0.02 0.08 -0.96 -0.04 2.34 1.44 1x3qA10 GLU 24 HG3 0.35 -0.03 -0.38 -0.04 2.34 2.24 1x3qA10 TYR 25 H 0.35 0.53 0.03 -0.55 8.29 8.66 1x3qA10 TYR 25 HA 0.05 0.27 0.99 -0.75 4.56 5.11 1x3qA10 TYR 25 HB2 -0.00 0.29 0.23 -0.04 3.06 3.53 1x3qA10 TYR 25 HB3 -0.03 -0.00 0.11 -0.04 2.98 3.01 1x3qA10 TYR 25 HD2 0.04 -0.04 -0.19 -0.04 7.15 6.91 1x3qA10 TYR 25 HE2 0.05 -0.09 -0.26 -0.04 6.85 6.50 1x3qA10 LEU 26 H -0.04 0.25 -0.07 -0.55 8.37 7.96 1x3qA10 LEU 26 HA -0.52 -0.06 0.50 -0.75 4.35 3.51 1x3qA10 LEU 26 HB2 -0.02 -0.16 -0.10 -0.04 1.64 1.32 1x3qA10 LEU 26 HB3 -0.71 -0.02 0.19 -0.04 1.64 1.06 1x3qA10 LEU 26 HG -0.06 0.32 0.22 -0.04 1.64 2.07 1x3qA10 LEU 26 HD13 -0.02 0.01 0.10 -0.04 0.93 0.97 1x3qA10 LEU 26 HD23 -0.34 -0.02 0.21 -0.04 0.89 0.70 1x3qA10 VAL 27 H -0.33 -0.19 0.22 -0.55 8.24 7.39 1x3qA10 VAL 27 HA 0.27 0.24 0.92 -0.75 4.13 4.80 1x3qA10 VAL 27 HB -0.18 -0.02 -0.01 -0.04 2.12 1.86 1x3qA10 VAL 27 HG13 -0.00 0.07 0.08 -0.04 0.97 1.08 1x3qA10 VAL 27 HG23 -0.24 -0.06 -0.37 -0.04 0.95 0.24 1x3qA10 ARG 28 H -0.42 -0.06 -0.09 -0.55 8.46 7.33 1x3qA10 ARG 28 HA 0.18 0.46 0.87 -0.75 4.34 5.09 1x3qA10 ARG 28 HB2 0.10 -0.16 -0.15 -0.04 1.90 1.64 1x3qA10 ARG 28 HB3 0.06 0.24 -0.18 -0.04 1.80 1.88 1x3qA10 ARG 28 HG2 -0.07 0.26 -0.90 -0.04 1.67 0.91 1x3qA10 ARG 28 HG3 -0.21 -0.53 0.02 -0.04 1.67 0.91 1x3qA10 ARG 28 HD2 -0.01 0.21 -0.07 -0.04 3.22 3.31 1x3qA10 ARG 28 HD3 -0.18 0.07 -0.38 -0.04 3.22 2.69 1x3qA10 TRP 29 H 0.36 -0.17 -0.07 -0.55 7.97 7.54 1x3qA10 TRP 29 HA 0.02 0.14 -0.01 -0.75 4.62 4.02 1x3qA10 TRP 29 HB2 0.02 0.17 -0.02 -0.04 3.23 3.36 1x3qA10 TRP 29 HB3 0.03 0.01 -0.04 -0.04 3.23 3.18 1x3qA10 TRP 29 HD1 0.03 0.11 0.00 -0.04 7.22 7.32 1x3qA10 TRP 29 HE1 0.04 0.11 -0.01 -0.04 10.20 10.30 1x3qA10 TRP 29 HE3 0.04 -0.08 -0.75 -0.04 7.59 6.76 1x3qA10 TRP 29 HZ2 0.09 0.39 -0.49 -0.04 7.44 7.39 1x3qA10 TRP 29 HZ3 0.06 0.05 -0.31 -0.04 7.13 6.89 1x3qA10 TRP 29 HH2 0.20 -0.27 -0.03 -0.04 7.19 7.05 1x3qA10 LYS 30 H -0.82 -0.05 -0.12 -0.55 8.42 6.88 1x3qA10 LYS 30 HA -0.15 0.23 0.51 -0.75 4.32 4.16 1x3qA10 LYS 30 HB2 -1.09 -0.15 0.13 -0.04 1.87 0.72 1x3qA10 LYS 30 HB3 -0.39 0.10 0.08 -0.04 1.79 1.54 1x3qA10 LYS 30 HG2 -0.49 -0.08 -0.01 -0.04 1.46 0.84 1x3qA10 LYS 30 HG3 -0.40 0.02 0.01 -0.04 1.46 1.05 1x3qA10 LYS 30 HD2 -0.16 0.03 -0.01 -0.04 1.69 1.51 1x3qA10 LYS 30 HD3 -0.12 0.08 -0.09 -0.04 1.68 1.51 1x3qA10 LYS 30 HE2 -0.06 0.04 -0.03 -0.04 2.99 2.90 1x3qA10 LYS 30 HE3 -0.07 -0.02 -0.05 -0.04 2.99 2.81 1x3qA10 ASP 31 H -0.66 -0.01 -0.04 -0.55 8.40 7.14 1x3qA10 ASP 31 HA -0.12 -0.02 0.09 -0.75 4.63 3.82 1x3qA10 ASP 31 HB2 0.13 0.14 0.15 -0.04 2.71 3.10 1x3qA10 ASP 31 HB3 0.21 -0.24 -0.16 -0.04 2.70 2.47 1x3qA10 GLY 32 H 0.04 0.18 0.07 -0.55 8.43 8.18 1x3qA10 GLY 32 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 1x3qA10 GLY 32 HA3 -0.00 0.18 0.59 -0.51 4.01 4.27 1x3qA10 GLY 33 H -0.03 0.38 -0.64 -0.55 8.43 7.60 1x3qA10 GLY 33 HA2 -0.01 0.16 0.64 -0.51 4.01 4.29 1x3qA10 GLY 33 HA3 -0.02 -0.02 0.24 -0.51 4.01 3.70 1x3qA10 ASP 34 H -0.03 -0.04 -0.20 -0.55 8.40 7.59 1x3qA10 ASP 34 HA 0.02 0.28 0.70 -0.75 4.63 4.88 1x3qA10 ASP 34 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.60 1x3qA10 ASP 34 HB3 0.02 -0.05 0.16 -0.04 2.70 2.79 1x3qA10 CYS 35 H 0.09 0.26 0.14 -0.55 8.50 8.45 1x3qA10 CYS 35 HA 0.23 0.11 0.92 -0.75 4.58 5.09 1x3qA10 CYS 35 HB2 0.23 0.05 -0.06 -0.04 2.97 3.14 1x3qA10 CYS 35 HB3 0.58 0.04 0.01 -0.04 2.97 3.55 1x3qA10 GLU 36 H 0.59 0.09 0.16 -0.55 8.60 8.89 1x3qA10 GLU 36 HA 0.13 0.25 0.75 -0.75 4.29 4.66 1x3qA10 GLU 36 HB2 -0.09 -0.02 0.02 -0.04 2.09 1.96 1x3qA10 GLU 36 HB3 -0.09 0.08 0.08 -0.04 1.99 2.03 1x3qA10 GLU 36 HG2 -0.45 -0.03 -0.13 -0.04 2.34 1.69 1x3qA10 GLU 36 HG3 -0.79 -0.06 -0.06 -0.04 2.34 1.39 1x3qA10 TRP 37 H 1.01 -0.07 0.12 -0.55 7.97 8.49 1x3qA10 TRP 37 HA 0.09 0.05 0.53 -0.75 4.62 4.54 1x3qA10 TRP 37 HB2 -0.11 -0.27 -0.22 -0.04 3.23 2.60 1x3qA10 TRP 37 HB3 0.05 -0.04 -0.06 -0.04 3.23 3.14 1x3qA10 TRP 37 HD1 -0.12 -0.14 -0.69 -0.04 7.22 6.23 1x3qA10 TRP 37 HE1 -0.07 -0.09 -0.18 -0.04 10.20 9.81 1x3qA10 TRP 37 HE3 0.11 -0.18 -0.02 -0.04 7.59 7.46 1x3qA10 TRP 37 HZ2 -0.01 0.00 -0.10 -0.04 7.44 7.29 1x3qA10 TRP 37 HZ3 0.03 0.01 -0.07 -0.04 7.13 7.06 1x3qA10 TRP 37 HH2 0.01 0.04 -0.06 -0.04 7.19 7.13 1x3qA10 VAL 38 H 0.10 0.21 0.17 -0.55 8.24 8.17 1x3qA10 VAL 38 HA -0.31 0.08 0.58 -0.75 4.13 3.73 1x3qA10 VAL 38 HB -0.03 -0.06 0.00 -0.04 2.12 1.99 1x3qA10 VAL 38 HG13 -0.11 0.08 -0.18 -0.04 0.97 0.72 1x3qA10 VAL 38 HG23 0.10 0.02 0.05 -0.04 0.95 1.08 1x3qA10 LYS 39 H -0.04 0.14 0.05 -0.55 8.42 8.01 1x3qA10 LYS 39 HA 0.09 -0.01 0.46 -0.75 4.32 4.11 1x3qA10 LYS 39 HB2 0.25 -0.17 -0.02 -0.04 1.87 1.88 1x3qA10 LYS 39 HB3 0.25 0.05 0.05 -0.04 1.79 2.10 1x3qA10 LYS 39 HG2 0.05 -0.11 -0.62 -0.04 1.46 0.74 1x3qA10 LYS 39 HG3 0.09 0.27 -0.08 -0.04 1.46 1.70 1x3qA10 LYS 39 HD2 0.08 -0.03 -0.09 -0.04 1.69 1.61 1x3qA10 LYS 39 HD3 0.02 0.00 -0.07 -0.04 1.68 1.60 1x3qA10 LYS 39 HE2 0.04 -0.00 -0.06 -0.04 2.99 2.92 1x3qA10 LYS 39 HE3 0.05 0.04 -0.04 -0.04 2.99 3.00 1x3qA10 GLY 40 H 0.07 0.12 0.23 -0.55 8.43 8.30 1x3qA10 GLY 40 HA2 0.35 0.24 0.75 -0.51 4.01 4.83 1x3qA10 GLY 40 HA3 0.32 0.10 0.02 -0.51 4.01 3.94 1x3qA10 VAL 41 H -0.04 0.24 0.17 -0.55 8.24 8.06 1x3qA10 VAL 41 HA -0.09 -0.05 0.41 -0.75 4.13 3.63 1x3qA10 VAL 41 HB -0.44 -0.01 0.14 -0.04 2.12 1.77 1x3qA10 VAL 41 HG13 -0.14 0.04 0.03 -0.04 0.97 0.85 1x3qA10 VAL 41 HG23 -0.07 0.02 0.13 -0.04 0.95 0.98 1x3qA10 HIS 42 H -0.26 -0.07 -0.39 -0.55 8.41 7.14 1x3qA10 HIS 42 HA 0.00 0.17 0.55 -0.75 4.63 4.59 1x3qA10 HIS 42 HB2 0.02 -0.00 -0.05 -0.04 3.26 3.19 1x3qA10 HIS 42 HB3 0.01 0.09 0.02 -0.04 3.20 3.28 1x3qA10 HIS 42 HD2 0.01 -0.05 0.03 -0.04 6.97 6.92 1x3qA10 HIS 42 HE1 0.01 0.05 -0.01 -0.04 7.75 7.75 1x3qA10 VAL 43 H 0.09 -0.21 -0.58 -0.55 8.24 7.00 1x3qA10 VAL 43 HA 0.03 0.15 0.67 -0.75 4.13 4.24 1x3qA10 VAL 43 HB 0.14 -0.09 0.38 -0.04 2.12 2.50 1x3qA10 VAL 43 HG13 0.02 -0.04 0.27 -0.04 0.97 1.18 1x3qA10 VAL 43 HG23 0.08 -0.01 0.08 -0.04 0.95 1.06 1x3qA10 ALA 44 H -0.03 0.27 -0.78 -0.55 8.40 7.32 1x3qA10 ALA 44 HA -0.10 0.02 0.29 -0.75 4.34 3.79 1x3qA10 ALA 44 HB3 -0.10 0.01 0.02 -0.04 1.41 1.30 1x3qA10 GLU 45 H -0.15 0.23 -0.25 -0.55 8.60 7.88 1x3qA10 GLU 45 HA -0.83 0.07 0.14 -0.75 4.29 2.92 1x3qA10 GLU 45 HB2 0.04 -0.24 -0.36 -0.04 2.09 1.49 1x3qA10 GLU 45 HB3 -0.08 0.03 -0.06 -0.04 1.99 1.84 1x3qA10 GLU 45 HG2 -0.02 0.04 -0.18 -0.04 2.34 2.13 1x3qA10 GLU 45 HG3 0.15 -0.00 -0.26 -0.04 2.34 2.19 1x3qA10 ASP 46 H -0.14 0.16 -0.05 -0.55 8.40 7.82 1x3qA10 ASP 46 HA -0.07 0.09 0.38 -0.75 4.63 4.28 1x3qA10 ASP 46 HB2 -0.03 0.07 0.10 -0.04 2.71 2.81 1x3qA10 ASP 46 HB3 -0.04 0.01 0.07 -0.04 2.70 2.71 1x3qA10 VAL 47 H -0.24 0.06 -1.03 -0.55 8.24 6.48 1x3qA10 VAL 47 HA -0.06 0.17 0.64 -0.75 4.13 4.13 1x3qA10 VAL 47 HB -0.14 0.13 0.07 -0.04 2.12 2.14 1x3qA10 VAL 47 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 1x3qA10 VAL 47 HG23 -0.07 -0.02 -0.08 -0.04 0.95 0.74 1x3qA10 ALA 48 H -0.37 0.55 0.07 -0.55 8.40 8.10 1x3qA10 ALA 48 HA 0.05 0.15 0.67 -0.75 4.34 4.45 1x3qA10 ALA 48 HB3 0.02 0.06 0.09 -0.04 1.41 1.54 1x3qA10 LYS 49 H -0.17 0.35 -0.18 -0.55 8.42 7.87 1x3qA10 LYS 49 HA 0.43 -0.00 0.34 -0.75 4.32 4.33 1x3qA10 LYS 49 HB2 0.18 0.02 -0.02 -0.04 1.87 2.01 1x3qA10 LYS 49 HB3 0.23 0.10 0.06 -0.04 1.79 2.13 1x3qA10 LYS 49 HG2 -0.01 0.06 -0.08 -0.04 1.46 1.39 1x3qA10 LYS 49 HG3 0.06 0.06 -0.17 -0.04 1.46 1.38 1x3qA10 LYS 49 HD2 0.06 0.03 -0.07 -0.04 1.69 1.67 1x3qA10 LYS 49 HD3 0.05 -0.09 -0.05 -0.04 1.68 1.54 1x3qA10 LYS 49 HE2 0.01 -0.02 -0.00 -0.04 2.99 2.94 1x3qA10 LYS 49 HE3 -0.01 0.11 0.12 -0.04 2.99 3.16 1x3qA10 ASP 50 H 0.06 0.24 -0.41 -0.55 8.40 7.74 1x3qA10 ASP 50 HA 0.05 0.05 0.24 -0.75 4.63 4.22 1x3qA10 ASP 50 HB2 0.03 0.13 -0.01 -0.04 2.71 2.81 1x3qA10 ASP 50 HB3 0.01 0.02 -0.02 -0.04 2.70 2.67 1x3qA10 TYR 51 H 0.18 0.14 -0.73 -0.55 8.29 7.33 1x3qA10 TYR 51 HA -0.05 0.03 0.42 -0.75 4.56 4.21 1x3qA10 TYR 51 HB2 -0.02 -0.01 0.12 -0.04 3.06 3.11 1x3qA10 TYR 51 HB3 0.05 0.19 0.17 -0.04 2.98 3.36 1x3qA10 TYR 51 HD2 -0.12 0.03 -0.27 -0.04 7.15 6.75 1x3qA10 TYR 51 HE2 -1.36 -0.02 0.02 -0.04 6.85 5.46 1x3qA10 GLU 52 H 0.33 0.49 -0.05 -0.55 8.60 8.82 1x3qA10 GLU 52 HA 0.42 0.02 0.53 -0.75 4.29 4.51 1x3qA10 GLU 52 HB2 0.37 -0.00 -0.08 -0.04 2.09 2.33 1x3qA10 GLU 52 HB3 0.18 -0.11 0.01 -0.04 1.99 2.03 1x3qA10 GLU 52 HG2 0.27 0.07 -0.00 -0.04 2.34 2.63 1x3qA10 GLU 52 HG3 0.00 -0.25 -0.06 -0.04 2.34 1.99 1x3qA10 ASP 53 H 0.17 0.21 0.07 -0.55 8.40 8.29 1x3qA10 ASP 53 HA 0.10 0.04 0.15 -0.75 4.63 4.17 1x3qA10 ASP 53 HB2 0.08 -0.04 -0.03 -0.04 2.71 2.68 1x3qA10 ASP 53 HB3 0.12 -0.06 0.06 -0.04 2.70 2.78 1x3qA10 GLY 54 H 0.07 0.16 -0.71 -0.55 8.43 7.41 1x3qA10 GLY 54 HA2 0.09 0.02 0.45 -0.51 4.01 4.06 1x3qA10 GLY 54 HA3 0.02 0.08 0.24 -0.51 4.01 3.84 1x3qA10 LEU 55 H -0.05 0.29 -0.17 -0.55 8.37 7.90 1x3qA10 LEU 55 HA -0.07 0.03 0.52 -0.75 4.35 4.08 1x3qA10 LEU 55 HB2 -0.21 0.32 0.38 -0.04 1.64 2.08 1x3qA10 LEU 55 HB3 -0.13 -0.23 0.15 -0.04 1.64 1.40 1x3qA10 LEU 55 HG -0.20 -0.03 0.08 -0.04 1.64 1.45 1x3qA10 LEU 55 HD13 -0.26 0.06 0.09 -0.04 0.93 0.78 1x3qA10 LEU 55 HD23 -0.59 -0.05 0.11 -0.04 0.89 0.32 1x3qA10 GLU 56 H 0.07 0.13 0.12 -0.55 8.60 8.37 1x3qA10 GLU 56 HA -0.16 -0.00 0.37 -0.75 4.29 3.73 1x3qA10 GLU 56 HB2 0.25 -0.24 0.05 -0.04 2.09 2.11 1x3qA10 GLU 56 HB3 0.20 -0.01 0.11 -0.04 1.99 2.24 1x3qA10 GLU 56 HG2 -0.03 0.12 -0.10 -0.04 2.34 2.28 1x3qA10 GLU 56 HG3 -0.04 -0.24 -0.65 -0.04 2.34 1.38 1x3qA10 TYR 57 H -0.38 0.60 -0.50 -0.55 8.29 7.46 1x3qA10 TYR 57 HA 0.02 0.10 0.11 -0.75 4.56 4.04 1x3qA10 TYR 57 HB2 0.01 -0.12 0.07 -0.04 3.06 2.97 1x3qA10 TYR 57 HB3 0.01 0.30 0.04 -0.04 2.98 3.29 1x3qA10 TYR 57 HD2 0.00 0.15 0.09 -0.04 7.15 7.35 1x3qA10 TYR 57 HE2 0.00 -0.06 0.05 -0.04 6.85 6.80