============================================================================= 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 20 1.000 4.393 -4.911 -18.900 -99.200 -91.000 PHE 24 1.000 4.246 -1.912 -5.798 -99.200 -91.000 PHE 35 1.000 8.597 7.293 2.495 -99.200 -91.000 TRP 41 1.040 -0.881 11.119 -0.802 -99.200 -91.000 TRP6 41 1.020 -1.101 8.906 -1.555 -99.200 -91.000 HIS 46 0.900 11.819 17.718 2.058 -99.200 -91.000 PHE 54 1.000 8.387 3.665 2.068 -99.200 -91.000 TRP 68 1.040 1.578 3.159 -4.589 -99.200 -91.000 TRP6 68 1.020 0.939 4.560 -2.816 -99.200 -91.000 HIS 70 0.900 0.130 12.167 -11.056 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wh7A2 GLY 1 HA2 -0.00 -0.07 0.21 -0.51 4.01 3.64 1wh7A2 GLY 1 HA3 -0.00 -0.06 0.13 -0.51 4.01 3.56 1wh7A2 SER 2 H -0.00 0.18 0.08 -0.55 8.46 8.17 1wh7A2 SER 2 HA -0.01 0.06 0.54 -0.75 4.49 4.32 1wh7A2 SER 2 HB2 -0.01 0.00 0.05 -0.04 3.95 3.95 1wh7A2 SER 2 HB3 -0.01 0.18 -0.14 -0.04 3.93 3.92 1wh7A2 SER 3 H -0.01 0.31 0.21 -0.55 8.46 8.42 1wh7A2 SER 3 HA -0.01 0.19 0.67 -0.75 4.49 4.58 1wh7A2 SER 3 HB2 -0.00 -0.02 -0.05 -0.04 3.95 3.83 1wh7A2 SER 3 HB3 -0.00 -0.07 0.08 -0.04 3.93 3.90 1wh7A2 GLY 4 H -0.01 0.10 0.07 -0.55 8.43 8.05 1wh7A2 GLY 4 HA2 -0.01 -0.07 0.39 -0.51 4.01 3.81 1wh7A2 GLY 4 HA3 -0.01 0.25 0.85 -0.51 4.01 4.58 1wh7A2 SER 5 H -0.01 0.07 0.15 -0.55 8.46 8.12 1wh7A2 SER 5 HA -0.02 0.19 0.69 -0.75 4.49 4.60 1wh7A2 SER 5 HB2 -0.01 -0.04 0.11 -0.04 3.95 3.97 1wh7A2 SER 5 HB3 -0.01 0.02 -0.04 -0.04 3.93 3.86 1wh7A2 SER 6 H -0.03 0.25 0.15 -0.55 8.46 8.28 1wh7A2 SER 6 HA -0.02 0.11 0.64 -0.75 4.49 4.46 1wh7A2 SER 6 HB2 -0.05 -0.03 -0.11 -0.04 3.95 3.71 1wh7A2 SER 6 HB3 -0.04 0.08 -0.17 -0.04 3.93 3.77 1wh7A2 GLY 7 H -0.02 0.19 0.08 -0.55 8.43 8.14 1wh7A2 GLY 7 HA2 -0.02 0.06 0.74 -0.51 4.01 4.27 1wh7A2 GLY 7 HA3 -0.01 0.01 0.32 -0.51 4.01 3.82 1wh7A2 SER 8 H -0.04 0.12 0.11 -0.55 8.46 8.10 1wh7A2 SER 8 HA -0.05 -0.03 0.37 -0.75 4.49 4.03 1wh7A2 SER 8 HB2 -0.02 0.17 -0.09 -0.04 3.95 3.96 1wh7A2 SER 8 HB3 -0.03 0.01 0.01 -0.04 3.93 3.88 1wh7A2 ASN 9 H -0.09 0.14 -0.01 -0.55 8.53 8.02 1wh7A2 ASN 9 HA -0.06 0.31 0.90 -0.75 4.76 5.16 1wh7A2 ASN 9 HB2 -0.09 -0.01 -0.14 -0.04 2.88 2.60 1wh7A2 ASN 9 HB3 -0.12 -0.01 0.10 -0.04 2.79 2.71 1wh7A2 ASN 9 HD21 -0.06 0.01 -0.09 -0.04 7.03 6.85 1wh7A2 ASN 9 HD22 -0.06 0.00 -0.12 -0.04 7.74 7.52 1wh7A2 PRO 10 HA -0.06 0.01 0.58 -0.51 4.44 4.46 1wh7A2 PRO 10 HB2 -0.03 0.09 0.05 -0.04 2.28 2.34 1wh7A2 PRO 10 HB3 -0.03 -0.03 0.06 -0.04 2.02 1.98 1wh7A2 PRO 10 HG2 -0.03 0.02 0.10 -0.04 2.03 2.08 1wh7A2 PRO 10 HG3 -0.03 0.01 0.04 -0.04 2.03 2.01 1wh7A2 PRO 10 HD2 -0.04 0.09 0.17 -0.04 3.68 3.86 1wh7A2 PRO 10 HD3 -0.04 0.37 -0.09 -0.04 3.65 3.84 1wh7A2 SER 11 H -0.07 0.12 0.25 -0.55 8.46 8.21 1wh7A2 SER 11 HA -0.06 0.06 0.33 -0.75 4.49 4.06 1wh7A2 SER 11 HB2 -0.06 -0.01 0.16 -0.04 3.95 4.01 1wh7A2 SER 11 HB3 -0.05 -0.08 0.04 -0.04 3.93 3.80 1wh7A2 SER 12 H -0.04 0.14 0.06 -0.55 8.46 8.07 1wh7A2 SER 12 HA -0.03 -0.01 0.53 -0.75 4.49 4.23 1wh7A2 SER 12 HB2 -0.03 0.01 0.07 -0.04 3.95 3.97 1wh7A2 SER 12 HB3 -0.02 -0.03 0.05 -0.04 3.93 3.88 1wh7A2 SER 13 H -0.02 0.00 0.09 -0.55 8.46 7.99 1wh7A2 SER 13 HA -0.02 0.27 1.08 -0.75 4.49 5.07 1wh7A2 SER 13 HB2 -0.02 -0.00 0.00 -0.04 3.95 3.89 1wh7A2 SER 13 HB3 -0.02 -0.09 0.09 -0.04 3.93 3.88 1wh7A2 GLY 14 H -0.02 -0.01 0.09 -0.55 8.43 7.95 1wh7A2 GLY 14 HA2 -0.01 -0.07 0.39 -0.51 4.01 3.81 1wh7A2 GLY 14 HA3 -0.01 0.21 0.74 -0.51 4.01 4.44 1wh7A2 GLY 15 H -0.01 0.06 0.04 -0.55 8.43 7.98 1wh7A2 GLY 15 HA2 -0.01 -0.03 0.38 -0.51 4.01 3.84 1wh7A2 GLY 15 HA3 -0.01 0.23 0.72 -0.51 4.01 4.44 1wh7A2 THR 16 H -0.01 0.16 0.18 -0.55 8.28 8.05 1wh7A2 THR 16 HA -0.02 0.24 0.94 -0.75 4.39 4.80 1wh7A2 THR 16 HB -0.02 -0.01 -0.02 -0.04 4.32 4.23 1wh7A2 THR 16 HG23 -0.02 -0.00 -0.02 -0.04 1.22 1.14 1wh7A2 THR 17 H -0.03 0.28 0.15 -0.55 8.28 8.13 1wh7A2 THR 17 HA -0.03 0.01 0.42 -0.75 4.39 4.04 1wh7A2 THR 17 HB -0.02 -0.02 -0.46 -0.04 4.32 3.78 1wh7A2 THR 17 HG23 -0.03 -0.01 -0.23 -0.04 1.22 0.91 1wh7A2 LYS 18 H -0.06 0.13 0.10 -0.55 8.42 8.04 1wh7A2 LYS 18 HA -0.12 0.01 0.41 -0.75 4.32 3.86 1wh7A2 LYS 18 HB2 -0.18 0.02 0.05 -0.04 1.87 1.72 1wh7A2 LYS 18 HB3 -0.09 -0.00 0.14 -0.04 1.79 1.80 1wh7A2 LYS 18 HG2 -0.08 -0.03 0.16 -0.04 1.46 1.48 1wh7A2 LYS 18 HG3 -0.14 0.01 0.03 -0.04 1.46 1.32 1wh7A2 LYS 18 HD2 -0.06 0.01 0.04 -0.04 1.69 1.64 1wh7A2 LYS 18 HD3 -0.04 -0.00 0.06 -0.04 1.68 1.66 1wh7A2 LYS 18 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.91 1wh7A2 LYS 18 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1wh7A2 ARG 19 H -0.15 0.20 0.31 -0.55 8.46 8.26 1wh7A2 ARG 19 HA -0.16 0.11 0.86 -0.75 4.34 4.39 1wh7A2 ARG 19 HB2 -0.04 0.08 0.07 -0.04 1.90 1.96 1wh7A2 ARG 19 HB3 -0.01 0.05 -0.06 -0.04 1.80 1.75 1wh7A2 ARG 19 HG2 0.01 -0.03 0.03 -0.04 1.67 1.63 1wh7A2 ARG 19 HG3 -0.04 0.16 -0.11 -0.04 1.67 1.63 1wh7A2 ARG 19 HD2 -0.02 -0.04 -0.18 -0.04 3.22 2.94 1wh7A2 ARG 19 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 1wh7A2 PHE 20 H 0.03 0.12 0.12 -0.55 8.34 8.06 1wh7A2 PHE 20 HA 0.00 0.09 0.61 -0.75 4.62 4.57 1wh7A2 PHE 20 HB2 0.02 -0.01 0.07 -0.04 3.15 3.19 1wh7A2 PHE 20 HB3 0.00 0.05 -0.05 -0.04 3.06 3.03 1wh7A2 PHE 20 HD2 0.01 0.01 0.02 -0.04 7.28 7.28 1wh7A2 PHE 20 HE2 0.01 0.01 -0.03 -0.04 7.38 7.33 1wh7A2 PHE 20 HZ 0.01 0.01 -0.03 -0.04 7.32 7.26 1wh7A2 ARG 21 H 0.16 0.15 0.17 -0.55 8.46 8.38 1wh7A2 ARG 21 HA 0.06 0.19 0.93 -0.75 4.34 4.76 1wh7A2 ARG 21 HB2 0.04 -0.01 0.11 -0.04 1.90 1.99 1wh7A2 ARG 21 HB3 0.02 0.00 0.00 -0.04 1.80 1.79 1wh7A2 ARG 21 HG2 0.02 -0.00 0.00 -0.04 1.67 1.65 1wh7A2 ARG 21 HG3 0.03 0.01 0.09 -0.04 1.67 1.76 1wh7A2 ARG 21 HD2 0.02 -0.02 -0.01 -0.04 3.22 3.16 1wh7A2 ARG 21 HD3 0.02 -0.00 -0.00 -0.04 3.22 3.19 1wh7A2 THR 22 H 0.02 0.16 0.13 -0.55 8.28 8.05 1wh7A2 THR 22 HA -0.18 0.09 0.59 -0.75 4.39 4.13 1wh7A2 THR 22 HB -0.69 -0.01 -0.05 -0.04 4.32 3.52 1wh7A2 THR 22 HG23 0.13 0.02 -0.05 -0.04 1.22 1.27 1wh7A2 LYS 23 H -0.48 0.19 0.15 -0.55 8.42 7.73 1wh7A2 LYS 23 HA -0.22 0.18 0.95 -0.75 4.32 4.48 1wh7A2 LYS 23 HB2 -0.10 0.07 -0.10 -0.04 1.87 1.71 1wh7A2 LYS 23 HB3 -0.13 -0.02 0.11 -0.04 1.79 1.71 1wh7A2 LYS 23 HG2 -0.03 -0.02 -0.05 -0.04 1.46 1.31 1wh7A2 LYS 23 HG3 -0.04 -0.01 -0.29 -0.04 1.46 1.07 1wh7A2 LYS 23 HD2 0.00 0.04 0.03 -0.04 1.69 1.72 1wh7A2 LYS 23 HD3 -0.03 0.06 0.05 -0.04 1.68 1.71 1wh7A2 LYS 23 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1wh7A2 LYS 23 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1wh7A2 PHE 24 H -0.00 0.27 0.13 -0.55 8.34 8.19 1wh7A2 PHE 24 HA 0.02 0.21 0.88 -0.75 4.62 4.97 1wh7A2 PHE 24 HB2 0.08 0.03 -0.08 -0.04 3.15 3.15 1wh7A2 PHE 24 HB3 -0.00 -0.05 0.01 -0.04 3.06 2.98 1wh7A2 PHE 24 HD2 0.13 0.06 -0.10 -0.04 7.28 7.33 1wh7A2 PHE 24 HE2 0.20 0.04 -0.10 -0.04 7.38 7.48 1wh7A2 PHE 24 HZ 0.13 -0.01 -0.09 -0.04 7.32 7.31 1wh7A2 THR 25 H 0.14 0.14 0.15 -0.55 8.28 8.17 1wh7A2 THR 25 HA 0.07 0.23 0.75 -0.75 4.39 4.69 1wh7A2 THR 25 HB 0.04 0.12 0.08 -0.04 4.32 4.52 1wh7A2 THR 25 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.19 1wh7A2 ALA 26 H 0.04 0.23 0.17 -0.55 8.40 8.30 1wh7A2 ALA 26 HA 0.07 0.11 0.35 -0.75 4.34 4.11 1wh7A2 ALA 26 HB3 0.03 0.04 0.12 -0.04 1.41 1.56 1wh7A2 GLU 27 H -0.00 0.12 -0.15 -0.55 8.60 8.03 1wh7A2 GLU 27 HA -0.03 0.06 0.33 -0.75 4.29 3.89 1wh7A2 GLU 27 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.09 1wh7A2 GLU 27 HB3 -0.09 0.06 0.00 -0.04 1.99 1.92 1wh7A2 GLU 27 HG2 -0.09 0.08 -0.01 -0.04 2.34 2.28 1wh7A2 GLU 27 HG3 -0.08 -0.02 0.05 -0.04 2.34 2.25 1wh7A2 GLN 28 H -0.05 0.09 -0.25 -0.55 8.47 7.72 1wh7A2 GLN 28 HA -0.20 0.01 0.38 -0.75 4.36 3.79 1wh7A2 GLN 28 HB2 -0.02 0.07 0.16 -0.04 2.15 2.32 1wh7A2 GLN 28 HB3 -0.27 0.00 -0.05 -0.04 2.02 1.66 1wh7A2 GLN 28 HG2 -0.22 -0.03 0.04 -0.04 2.40 2.16 1wh7A2 GLN 28 HG3 -0.08 -0.01 0.09 -0.04 2.39 2.35 1wh7A2 GLN 28 HE21 -0.13 0.40 -0.28 -0.04 6.97 6.92 1wh7A2 GLN 28 HE22 -0.05 0.00 -0.36 -0.04 7.69 7.25 1wh7A2 LYS 29 H 0.01 0.49 -0.10 -0.55 8.42 8.27 1wh7A2 LYS 29 HA -0.09 0.00 0.34 -0.75 4.32 3.82 1wh7A2 LYS 29 HB2 0.11 0.01 0.12 -0.04 1.87 2.07 1wh7A2 LYS 29 HB3 0.23 0.01 -0.02 -0.04 1.79 1.97 1wh7A2 LYS 29 HG2 0.34 0.05 -0.07 -0.04 1.46 1.73 1wh7A2 LYS 29 HG3 0.22 -0.08 -0.10 -0.04 1.46 1.45 1wh7A2 LYS 29 HD2 0.23 -0.13 -0.68 -0.04 1.69 1.07 1wh7A2 LYS 29 HD3 0.13 -0.09 -0.64 -0.04 1.68 1.04 1wh7A2 LYS 29 HE2 0.21 0.02 -0.07 -0.04 2.99 3.11 1wh7A2 LYS 29 HE3 0.18 0.10 -0.05 -0.04 2.99 3.18 1wh7A2 GLU 30 H 0.02 0.99 0.02 -0.55 8.60 9.08 1wh7A2 GLU 30 HA 0.06 0.01 0.35 -0.75 4.29 3.96 1wh7A2 GLU 30 HB2 -0.00 0.03 0.09 -0.04 2.09 2.16 1wh7A2 GLU 30 HB3 0.02 -0.02 -0.02 -0.04 1.99 1.93 1wh7A2 GLU 30 HG2 0.06 -0.00 -0.00 -0.04 2.34 2.35 1wh7A2 GLU 30 HG3 0.04 0.00 -0.11 -0.04 2.34 2.23 1wh7A2 LYS 31 H -0.04 0.99 0.07 -0.55 8.42 8.90 1wh7A2 LYS 31 HA 0.04 -0.02 0.40 -0.75 4.32 3.99 1wh7A2 LYS 31 HB2 -0.13 0.16 0.20 -0.04 1.87 2.06 1wh7A2 LYS 31 HB3 0.01 -0.08 0.03 -0.04 1.79 1.71 1wh7A2 LYS 31 HG2 -0.22 -0.02 0.03 -0.04 1.46 1.20 1wh7A2 LYS 31 HG3 -0.05 -0.04 0.06 -0.04 1.46 1.39 1wh7A2 LYS 31 HD2 -0.09 -0.05 0.05 -0.04 1.69 1.55 1wh7A2 LYS 31 HD3 -0.18 0.01 -0.21 -0.04 1.68 1.27 1wh7A2 LYS 31 HE2 -0.20 -0.01 -0.07 -0.04 2.99 2.67 1wh7A2 LYS 31 HE3 -0.23 0.01 -0.03 -0.04 2.99 2.70 1wh7A2 MET 32 H -0.06 0.96 -0.02 -0.55 8.47 8.80 1wh7A2 MET 32 HA -0.33 -0.10 0.39 -0.75 4.52 3.73 1wh7A2 MET 32 HB2 -0.86 0.14 0.17 -0.04 2.15 1.56 1wh7A2 MET 32 HB3 -1.65 -0.05 -0.04 -0.04 2.03 0.26 1wh7A2 MET 32 HG2 -0.53 -0.10 -0.02 -0.04 2.63 1.94 1wh7A2 MET 32 HG3 0.01 -0.05 0.08 -0.04 2.56 2.57 1wh7A2 MET 32 HE3 -1.68 -0.01 -0.12 -0.04 2.10 0.25 1wh7A2 LEU 33 H -0.08 1.08 0.02 -0.55 8.37 8.84 1wh7A2 LEU 33 HA 0.22 -0.03 0.35 -0.75 4.35 4.14 1wh7A2 LEU 33 HB2 0.11 0.14 0.24 -0.04 1.64 2.09 1wh7A2 LEU 33 HB3 0.15 -0.05 -0.00 -0.04 1.64 1.69 1wh7A2 LEU 33 HG 0.26 -0.08 -0.06 -0.04 1.64 1.72 1wh7A2 LEU 33 HD13 0.39 -0.01 0.01 -0.04 0.93 1.29 1wh7A2 LEU 33 HD23 0.66 -0.04 -0.00 -0.04 0.89 1.47 1wh7A2 ALA 34 H -0.01 0.54 -0.29 -0.55 8.40 8.09 1wh7A2 ALA 34 HA -0.02 0.07 0.61 -0.75 4.34 4.24 1wh7A2 ALA 34 HB3 0.03 0.02 0.09 -0.04 1.41 1.50 1wh7A2 PHE 35 H 0.05 1.07 0.29 -0.55 8.34 9.20 1wh7A2 PHE 35 HA -0.20 -0.03 0.38 -0.75 4.62 4.01 1wh7A2 PHE 35 HB2 -0.38 0.16 0.05 -0.04 3.15 2.94 1wh7A2 PHE 35 HB3 -0.71 -0.03 0.18 -0.04 3.06 2.45 1wh7A2 PHE 35 HD2 -0.82 -0.00 -0.01 -0.04 7.28 6.41 1wh7A2 PHE 35 HE2 -0.29 -0.02 -0.04 -0.04 7.38 6.98 1wh7A2 PHE 35 HZ -0.10 0.07 -0.39 -0.04 7.32 6.86 1wh7A2 ALA 36 H -0.40 0.92 -0.06 -0.55 8.40 8.31 1wh7A2 ALA 36 HA -0.54 -0.04 0.44 -0.75 4.34 3.44 1wh7A2 ALA 36 HB3 -0.94 0.03 0.05 -0.04 1.41 0.50 1wh7A2 GLU 37 H -0.46 0.37 -0.31 -0.55 8.60 7.65 1wh7A2 GLU 37 HA -0.21 -0.03 0.40 -0.75 4.29 3.69 1wh7A2 GLU 37 HB2 -0.10 0.14 0.43 -0.04 2.09 2.52 1wh7A2 GLU 37 HB3 -0.01 -0.09 0.05 -0.04 1.99 1.90 1wh7A2 GLU 37 HG2 0.23 -0.02 0.11 -0.04 2.34 2.63 1wh7A2 GLU 37 HG3 0.15 -0.04 0.08 -0.04 2.34 2.49 1wh7A2 ARG 38 H -0.21 0.49 -0.39 -0.55 8.46 7.79 1wh7A2 ARG 38 HA -0.05 0.08 0.59 -0.75 4.34 4.20 1wh7A2 ARG 38 HB2 -0.16 0.01 0.11 -0.04 1.90 1.83 1wh7A2 ARG 38 HB3 -0.04 -0.09 0.05 -0.04 1.80 1.69 1wh7A2 ARG 38 HG2 -0.04 -0.01 -0.10 -0.04 1.67 1.48 1wh7A2 ARG 38 HG3 -0.05 0.02 -0.07 -0.04 1.67 1.52 1wh7A2 ARG 38 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1wh7A2 ARG 38 HD3 0.04 -0.04 -0.11 -0.04 3.22 3.07 1wh7A2 LEU 39 H -0.33 0.49 0.18 -0.55 8.37 8.17 1wh7A2 LEU 39 HA -0.12 0.01 0.54 -0.75 4.35 4.02 1wh7A2 LEU 39 HB2 -0.31 -0.06 0.17 -0.04 1.64 1.39 1wh7A2 LEU 39 HB3 -0.25 0.01 0.26 -0.04 1.64 1.61 1wh7A2 LEU 39 HG -0.59 0.09 0.13 -0.04 1.64 1.23 1wh7A2 LEU 39 HD13 -1.24 -0.06 -0.14 -0.04 0.93 -0.55 1wh7A2 LEU 39 HD23 -0.43 -0.04 0.01 -0.04 0.89 0.39 1wh7A2 GLY 40 H -0.14 0.39 -0.39 -0.55 8.43 7.74 1wh7A2 GLY 40 HA2 0.11 0.07 0.22 -0.51 4.01 3.90 1wh7A2 GLY 40 HA3 0.06 0.08 0.58 -0.51 4.01 4.22 1wh7A2 TRP 41 H -0.21 0.72 0.17 -0.55 7.97 8.11 1wh7A2 TRP 41 HA 0.04 -0.10 0.27 -0.75 4.62 4.08 1wh7A2 TRP 41 HB2 0.00 0.28 -0.05 -0.04 3.23 3.43 1wh7A2 TRP 41 HB3 0.01 -0.03 0.15 -0.04 3.23 3.32 1wh7A2 TRP 41 HD1 0.01 0.03 -0.28 -0.04 7.22 6.93 1wh7A2 TRP 41 HE1 0.04 -0.00 -0.04 -0.04 10.20 10.16 1wh7A2 TRP 41 HE3 0.06 -0.09 0.11 -0.04 7.59 7.63 1wh7A2 TRP 41 HZ2 0.10 -0.01 0.01 -0.04 7.44 7.50 1wh7A2 TRP 41 HZ3 -0.75 0.04 -0.00 -0.04 7.13 6.38 1wh7A2 TRP 41 HH2 0.00 -0.03 -0.03 -0.04 7.19 7.09 1wh7A2 ARG 42 H -0.01 0.16 -0.51 -0.55 8.46 7.54 1wh7A2 ARG 42 HA 0.07 0.15 0.68 -0.75 4.34 4.48 1wh7A2 ARG 42 HB2 0.03 -0.08 0.02 -0.04 1.90 1.83 1wh7A2 ARG 42 HB3 0.08 0.14 -0.27 -0.04 1.80 1.72 1wh7A2 ARG 42 HG2 0.03 0.17 -0.15 -0.04 1.67 1.68 1wh7A2 ARG 42 HG3 -0.01 -0.13 -0.36 -0.04 1.67 1.13 1wh7A2 ARG 42 HD2 0.05 0.05 -0.05 -0.04 3.22 3.23 1wh7A2 ARG 42 HD3 0.04 -0.04 -0.04 -0.04 3.22 3.13 1wh7A2 ILE 43 H -0.02 0.27 0.14 -0.55 8.25 8.09 1wh7A2 ILE 43 HA -0.17 0.12 0.92 -0.75 4.18 4.30 1wh7A2 ILE 43 HB -0.05 -0.02 0.04 -0.04 1.89 1.82 1wh7A2 ILE 43 HG12 -0.20 0.02 -0.00 -0.04 1.49 1.26 1wh7A2 ILE 43 HG13 -0.15 0.06 -0.70 -0.04 1.21 0.39 1wh7A2 ILE 43 HG23 -0.10 -0.03 -0.05 -0.04 0.93 0.72 1wh7A2 ILE 43 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.67 1wh7A2 GLN 44 H -0.27 0.05 0.15 -0.55 8.47 7.86 1wh7A2 GLN 44 HA -0.05 0.35 0.96 -0.75 4.36 4.87 1wh7A2 GLN 44 HB2 -0.18 -0.11 0.10 -0.04 2.15 1.91 1wh7A2 GLN 44 HB3 0.02 -0.10 0.21 -0.04 2.02 2.11 1wh7A2 GLN 44 HG2 0.02 0.07 -0.03 -0.04 2.40 2.42 1wh7A2 GLN 44 HG3 -0.03 0.00 -0.53 -0.04 2.39 1.78 1wh7A2 GLN 44 HE21 0.07 -0.00 -0.01 -0.04 6.97 6.99 1wh7A2 GLN 44 HE22 0.11 0.05 -0.01 -0.04 7.69 7.80 1wh7A2 LYS 45 H -0.01 0.23 0.15 -0.55 8.42 8.24 1wh7A2 LYS 45 HA -0.02 0.15 0.42 -0.75 4.32 4.11 1wh7A2 LYS 45 HB2 0.01 0.05 0.11 -0.04 1.87 1.99 1wh7A2 LYS 45 HB3 0.01 0.04 0.13 -0.04 1.79 1.92 1wh7A2 LYS 45 HG2 0.05 -0.07 0.01 -0.04 1.46 1.41 1wh7A2 LYS 45 HG3 0.04 0.02 -0.35 -0.04 1.46 1.13 1wh7A2 LYS 45 HD2 0.02 0.02 0.00 -0.04 1.69 1.69 1wh7A2 LYS 45 HD3 0.02 0.03 0.02 -0.04 1.68 1.70 1wh7A2 LYS 45 HE2 0.03 0.00 -0.02 -0.04 2.99 2.97 1wh7A2 LYS 45 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1wh7A2 HIS 46 H -0.00 0.02 -0.22 -0.55 8.41 7.67 1wh7A2 HIS 46 HA -0.00 0.18 0.63 -0.75 4.63 4.68 1wh7A2 HIS 46 HB2 -0.01 0.06 0.09 -0.04 3.26 3.36 1wh7A2 HIS 46 HB3 -0.01 0.01 0.08 -0.04 3.20 3.24 1wh7A2 HIS 46 HD2 -0.02 -0.05 -0.30 -0.04 6.97 6.55 1wh7A2 HIS 46 HE1 -0.03 0.13 -0.00 -0.04 7.75 7.80 1wh7A2 ASP 47 H -0.63 0.00 -0.28 -0.55 8.40 6.94 1wh7A2 ASP 47 HA -0.19 0.10 0.56 -0.75 4.63 4.34 1wh7A2 ASP 47 HB2 -0.31 -0.03 0.29 -0.04 2.71 2.62 1wh7A2 ASP 47 HB3 -0.30 0.06 0.18 -0.04 2.70 2.59 1wh7A2 ASP 48 H -0.04 0.40 -0.73 -0.55 8.40 7.47 1wh7A2 ASP 48 HA -0.03 0.22 0.72 -0.75 4.63 4.78 1wh7A2 ASP 48 HB2 -0.02 0.27 -0.00 -0.04 2.71 2.92 1wh7A2 ASP 48 HB3 0.00 -0.08 0.10 -0.04 2.70 2.69 1wh7A2 VAL 49 H 0.02 0.23 0.14 -0.55 8.24 8.08 1wh7A2 VAL 49 HA 0.03 0.12 0.48 -0.75 4.13 4.00 1wh7A2 VAL 49 HB 0.04 -0.00 0.18 -0.04 2.12 2.30 1wh7A2 VAL 49 HG13 0.03 0.02 -0.03 -0.04 0.97 0.94 1wh7A2 VAL 49 HG23 0.02 0.02 0.10 -0.04 0.95 1.05 1wh7A2 ALA 50 H 0.05 0.19 -0.02 -0.55 8.40 8.08 1wh7A2 ALA 50 HA 0.12 0.08 0.31 -0.75 4.34 4.09 1wh7A2 ALA 50 HB3 0.09 0.03 0.02 -0.04 1.41 1.52 1wh7A2 VAL 51 H 0.07 0.09 -0.95 -0.55 8.24 6.89 1wh7A2 VAL 51 HA 0.39 0.04 0.41 -0.75 4.13 4.21 1wh7A2 VAL 51 HB 0.02 0.23 0.10 -0.04 2.12 2.43 1wh7A2 VAL 51 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 1wh7A2 VAL 51 HG23 -0.08 -0.02 0.04 -0.04 0.95 0.84 1wh7A2 GLU 52 H 0.07 0.43 0.00 -0.55 8.60 8.55 1wh7A2 GLU 52 HA 0.05 -0.02 0.48 -0.75 4.29 4.04 1wh7A2 GLU 52 HB2 0.03 0.05 0.24 -0.04 2.09 2.37 1wh7A2 GLU 52 HB3 0.02 -0.03 0.04 -0.04 1.99 1.98 1wh7A2 GLU 52 HG2 0.03 -0.05 0.07 -0.04 2.34 2.35 1wh7A2 GLU 52 HG3 0.02 0.00 0.01 -0.04 2.34 2.33 1wh7A2 GLN 53 H 0.07 0.76 -0.10 -0.55 8.47 8.65 1wh7A2 GLN 53 HA -0.01 0.04 0.33 -0.75 4.36 3.97 1wh7A2 GLN 53 HB2 0.06 0.01 0.03 -0.04 2.15 2.21 1wh7A2 GLN 53 HB3 0.02 0.02 -0.08 -0.04 2.02 1.93 1wh7A2 GLN 53 HG2 0.00 0.01 0.00 -0.04 2.40 2.37 1wh7A2 GLN 53 HG3 0.02 -0.05 -0.07 -0.04 2.39 2.25 1wh7A2 GLN 53 HE21 0.02 -0.05 -0.05 -0.04 6.97 6.86 1wh7A2 GLN 53 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1wh7A2 PHE 54 H 0.12 0.40 -0.37 -0.55 8.34 7.94 1wh7A2 PHE 54 HA -0.36 0.04 0.44 -0.75 4.62 3.99 1wh7A2 PHE 54 HB2 -0.81 0.15 0.17 -0.04 3.15 2.62 1wh7A2 PHE 54 HB3 -0.25 0.15 0.19 -0.04 3.06 3.11 1wh7A2 PHE 54 HD2 -0.86 0.04 -0.06 -0.04 7.28 6.35 1wh7A2 PHE 54 HE2 -0.44 0.01 -0.07 -0.04 7.38 6.84 1wh7A2 PHE 54 HZ -0.35 -0.02 -0.22 -0.04 7.32 6.69 1wh7A2 CYS 55 H 0.08 0.56 -0.00 -0.55 8.50 8.59 1wh7A2 CYS 55 HA -0.08 -0.27 0.43 -0.75 4.58 3.91 1wh7A2 CYS 55 HB2 0.05 0.18 0.16 -0.04 2.97 3.31 1wh7A2 CYS 55 HB3 0.02 0.06 0.18 -0.04 2.97 3.19 1wh7A2 ALA 56 H -0.04 0.68 -0.16 -0.55 8.40 8.33 1wh7A2 ALA 56 HA -0.06 -0.02 0.28 -0.75 4.34 3.79 1wh7A2 ALA 56 HB3 -0.04 0.00 0.06 -0.04 1.41 1.39 1wh7A2 GLU 57 H -0.21 0.17 -1.06 -0.55 8.60 6.96 1wh7A2 GLU 57 HA -0.16 0.12 0.82 -0.75 4.29 4.32 1wh7A2 GLU 57 HB2 -0.29 0.16 0.22 -0.04 2.09 2.14 1wh7A2 GLU 57 HB3 -0.41 -0.12 0.13 -0.04 1.99 1.54 1wh7A2 GLU 57 HG2 -0.14 0.03 -0.00 -0.04 2.34 2.19 1wh7A2 GLU 57 HG3 -0.16 -0.04 -0.00 -0.04 2.34 2.10 1wh7A2 THR 58 H -0.60 0.58 0.29 -0.55 8.28 8.00 1wh7A2 THR 58 HA -0.30 0.02 0.50 -0.75 4.39 3.86 1wh7A2 THR 58 HB -0.40 -0.10 0.04 -0.04 4.32 3.81 1wh7A2 THR 58 HG23 -0.95 -0.02 0.01 -0.04 1.22 0.23 1wh7A2 GLY 59 H -0.21 0.04 0.23 -0.55 8.43 7.93 1wh7A2 GLY 59 HA2 -0.07 0.17 0.25 -0.51 4.01 3.84 1wh7A2 GLY 59 HA3 -0.07 0.16 0.80 -0.51 4.01 4.38 1wh7A2 VAL 60 H -0.13 -0.02 -0.01 -0.55 8.24 7.53 1wh7A2 VAL 60 HA -0.05 0.09 0.48 -0.75 4.13 3.89 1wh7A2 VAL 60 HB 0.01 -0.02 0.01 -0.04 2.12 2.08 1wh7A2 VAL 60 HG13 -0.21 0.02 -0.19 -0.04 0.97 0.54 1wh7A2 VAL 60 HG23 -0.36 0.02 -0.09 -0.04 0.95 0.49 1wh7A2 ARG 61 H 0.03 0.14 0.18 -0.55 8.46 8.26 1wh7A2 ARG 61 HA 0.03 0.20 0.57 -0.75 4.34 4.39 1wh7A2 ARG 61 HB2 0.07 -0.06 0.18 -0.04 1.90 2.04 1wh7A2 ARG 61 HB3 0.05 -0.05 0.06 -0.04 1.80 1.81 1wh7A2 ARG 61 HG2 0.03 0.11 -0.00 -0.04 1.67 1.76 1wh7A2 ARG 61 HG3 0.05 0.07 0.09 -0.04 1.67 1.84 1wh7A2 ARG 61 HD2 0.04 0.04 0.03 -0.04 3.22 3.28 1wh7A2 ARG 61 HD3 0.04 -0.07 0.03 -0.04 3.22 3.18 1wh7A2 ARG 62 H 0.04 0.26 0.17 -0.55 8.46 8.38 1wh7A2 ARG 62 HA 0.04 0.10 0.30 -0.75 4.34 4.03 1wh7A2 ARG 62 HB2 0.03 0.08 0.12 -0.04 1.90 2.09 1wh7A2 ARG 62 HB3 0.03 -0.04 0.11 -0.04 1.80 1.86 1wh7A2 ARG 62 HG2 0.02 -0.03 -0.27 -0.04 1.67 1.36 1wh7A2 ARG 62 HG3 0.01 0.04 0.02 -0.04 1.67 1.70 1wh7A2 ARG 62 HD2 -0.00 0.06 -0.04 -0.04 3.22 3.20 1wh7A2 ARG 62 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 1wh7A2 GLN 63 H 0.05 0.09 -0.25 -0.55 8.47 7.81 1wh7A2 GLN 63 HA 0.05 0.11 0.36 -0.75 4.36 4.13 1wh7A2 GLN 63 HB2 0.05 0.09 0.04 -0.04 2.15 2.28 1wh7A2 GLN 63 HB3 0.04 0.00 0.07 -0.04 2.02 2.09 1wh7A2 GLN 63 HG2 0.07 -0.21 -0.01 -0.04 2.40 2.20 1wh7A2 GLN 63 HG3 0.08 0.09 -0.34 -0.04 2.39 2.18 1wh7A2 GLN 63 HE21 0.07 -0.02 -0.04 -0.04 6.97 6.94 1wh7A2 GLN 63 HE22 0.05 0.04 -0.02 -0.04 7.69 7.72 1wh7A2 VAL 64 H 0.08 0.04 -0.24 -0.55 8.24 7.58 1wh7A2 VAL 64 HA 0.18 0.10 0.42 -0.75 4.13 4.07 1wh7A2 VAL 64 HB 0.08 -0.04 0.16 -0.04 2.12 2.29 1wh7A2 VAL 64 HG13 0.33 0.01 -0.07 -0.04 0.97 1.19 1wh7A2 VAL 64 HG23 0.13 -0.01 0.04 -0.04 0.95 1.07 1wh7A2 LEU 65 H 0.06 0.88 -0.11 -0.55 8.37 8.64 1wh7A2 LEU 65 HA 0.03 0.03 0.34 -0.75 4.35 3.99 1wh7A2 LEU 65 HB2 -0.05 -0.07 -0.12 -0.04 1.64 1.35 1wh7A2 LEU 65 HB3 0.03 0.02 -0.05 -0.04 1.64 1.59 1wh7A2 LEU 65 HG -0.03 0.06 -0.35 -0.04 1.64 1.29 1wh7A2 LEU 65 HD13 -0.24 -0.02 -0.07 -0.04 0.93 0.57 1wh7A2 LEU 65 HD23 -0.02 -0.01 -0.08 -0.04 0.89 0.73 1wh7A2 LYS 66 H 0.08 1.06 0.04 -0.55 8.42 9.04 1wh7A2 LYS 66 HA 0.11 0.00 0.31 -0.75 4.32 3.99 1wh7A2 LYS 66 HB2 0.04 -0.03 0.07 -0.04 1.87 1.90 1wh7A2 LYS 66 HB3 0.07 0.00 0.13 -0.04 1.79 1.95 1wh7A2 LYS 66 HG2 0.08 0.01 -0.03 -0.04 1.46 1.47 1wh7A2 LYS 66 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.40 1wh7A2 LYS 66 HD2 0.05 0.04 -0.16 -0.04 1.69 1.59 1wh7A2 LYS 66 HD3 0.02 0.03 -0.09 -0.04 1.68 1.59 1wh7A2 LYS 66 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1wh7A2 LYS 66 HE3 0.03 -0.05 -0.03 -0.04 2.99 2.89 1wh7A2 ILE 67 H 0.14 0.65 -0.15 -0.55 8.25 8.34 1wh7A2 ILE 67 HA 0.14 0.02 0.40 -0.75 4.18 3.99 1wh7A2 ILE 67 HB 0.17 0.03 0.14 -0.04 1.89 2.19 1wh7A2 ILE 67 HG12 0.06 -0.05 0.03 -0.04 1.49 1.50 1wh7A2 ILE 67 HG13 0.09 -0.04 0.14 -0.04 1.21 1.35 1wh7A2 ILE 67 HG23 0.12 -0.03 -0.02 -0.04 0.93 0.97 1wh7A2 ILE 67 HD13 0.09 -0.09 -0.10 -0.04 0.88 0.74 1wh7A2 TRP 68 H 0.37 0.53 -0.38 -0.55 7.97 7.93 1wh7A2 TRP 68 HA 0.16 -0.04 0.35 -0.75 4.62 4.34 1wh7A2 TRP 68 HB2 0.09 0.01 0.07 -0.04 3.23 3.35 1wh7A2 TRP 68 HB3 0.05 0.08 0.24 -0.04 3.23 3.55 1wh7A2 TRP 68 HD1 0.27 -0.04 -0.07 -0.04 7.22 7.34 1wh7A2 TRP 68 HE1 0.20 -0.04 -0.08 -0.04 10.20 10.23 1wh7A2 TRP 68 HE3 0.11 0.13 -0.25 -0.04 7.59 7.53 1wh7A2 TRP 68 HZ2 0.17 -0.03 -0.05 -0.04 7.44 7.49 1wh7A2 TRP 68 HZ3 -0.63 -0.00 -0.15 -0.04 7.13 6.31 1wh7A2 TRP 68 HH2 0.10 0.01 -0.14 -0.04 7.19 7.12 1wh7A2 MET 69 H 0.55 0.72 -0.11 -0.55 8.47 9.09 1wh7A2 MET 69 HA 0.81 -0.06 0.33 -0.75 4.52 4.85 1wh7A2 MET 69 HB2 0.33 0.24 0.18 -0.04 2.15 2.85 1wh7A2 MET 69 HB3 0.52 0.13 -0.00 -0.04 2.03 2.64 1wh7A2 MET 69 HG2 0.13 -0.15 -0.04 -0.04 2.63 2.52 1wh7A2 MET 69 HG3 0.56 -0.06 -0.01 -0.04 2.56 3.01 1wh7A2 MET 69 HE3 -0.17 -0.05 -0.25 -0.04 2.10 1.58 1wh7A2 HIS 70 H 0.28 0.43 -0.07 -0.55 8.41 8.51 1wh7A2 HIS 70 HA 0.00 0.03 0.32 -0.75 4.63 4.24 1wh7A2 HIS 70 HB2 0.06 -0.02 0.10 -0.04 3.26 3.36 1wh7A2 HIS 70 HB3 0.04 -0.00 0.14 -0.04 3.20 3.33 1wh7A2 HIS 70 HD2 -0.01 -0.05 -0.17 -0.04 6.97 6.70 1wh7A2 HIS 70 HE1 -0.01 0.01 0.02 -0.04 7.75 7.72 1wh7A2 ASN 71 H 0.11 0.74 -0.04 -0.55 8.53 8.79 1wh7A2 ASN 71 HA -0.03 -0.09 0.28 -0.75 4.76 4.17 1wh7A2 ASN 71 HB2 -0.04 0.15 0.18 -0.04 2.88 3.13 1wh7A2 ASN 71 HB3 -0.15 -0.08 -0.05 -0.04 2.79 2.48 1wh7A2 ASN 71 HD21 0.05 -0.06 0.01 -0.04 7.03 6.99 1wh7A2 ASN 71 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.70 1wh7A2 ASN 72 H -0.27 0.27 -0.92 -0.55 8.53 7.06 1wh7A2 ASN 72 HA -0.37 -0.02 0.77 -0.75 4.76 4.39 1wh7A2 ASN 72 HB2 -0.50 0.17 0.26 -0.04 2.88 2.76 1wh7A2 ASN 72 HB3 -0.81 -0.14 0.01 -0.04 2.79 1.81 1wh7A2 ASN 72 HD21 -1.50 0.26 -0.15 -0.04 7.03 5.60 1wh7A2 ASN 72 HD22 -3.00 -0.21 -0.10 -0.04 7.74 4.39 1wh7A2 LYS 73 H -0.49 0.77 0.31 -0.55 8.42 8.46 1wh7A2 LYS 73 HA -0.70 -0.12 0.33 -0.75 4.32 3.08 1wh7A2 LYS 73 HB2 -0.36 -0.10 0.12 -0.04 1.87 1.48 1wh7A2 LYS 73 HB3 -0.25 0.03 0.06 -0.04 1.79 1.59 1wh7A2 LYS 73 HG2 -0.38 0.15 -0.23 -0.04 1.46 0.95 1wh7A2 LYS 73 HG3 -0.22 0.01 -0.19 -0.04 1.46 1.03 1wh7A2 LYS 73 HD2 0.14 0.05 -0.09 -0.04 1.69 1.75 1wh7A2 LYS 73 HD3 0.20 -0.10 -0.03 -0.04 1.68 1.71 1wh7A2 LYS 73 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1wh7A2 LYS 73 HE3 0.07 0.02 0.00 -0.04 2.99 3.04 1wh7A2 ASN 74 H -0.29 0.01 0.11 -0.55 8.53 7.82 1wh7A2 ASN 74 HA -0.21 -0.02 0.30 -0.75 4.76 4.08 1wh7A2 ASN 74 HB2 -0.12 -0.02 -0.10 -0.04 2.88 2.60 1wh7A2 ASN 74 HB3 -0.15 -0.03 0.09 -0.04 2.79 2.66 1wh7A2 ASN 74 HD21 -0.07 0.01 -0.11 -0.04 7.03 6.81 1wh7A2 ASN 74 HD22 -0.04 -0.02 0.00 -0.04 7.74 7.64 1wh7A2 SER 75 H -0.21 0.05 0.17 -0.55 8.46 7.93 1wh7A2 SER 75 HA -0.44 0.16 0.41 -0.75 4.49 3.86 1wh7A2 SER 75 HB2 -0.10 -0.22 0.14 -0.04 3.95 3.73 1wh7A2 SER 75 HB3 -0.13 -0.01 0.04 -0.04 3.93 3.79 1wh7A2 GLY 76 H -0.09 0.07 0.02 -0.55 8.43 7.89 1wh7A2 GLY 76 HA2 -0.02 0.29 0.82 -0.51 4.01 4.59 1wh7A2 GLY 76 HA3 -0.03 -0.05 0.30 -0.51 4.01 3.71 1wh7A2 PRO 77 HA -0.05 0.08 0.39 -0.51 4.44 4.36 1wh7A2 PRO 77 HB2 -0.03 0.04 0.14 -0.04 2.28 2.40 1wh7A2 PRO 77 HB3 -0.04 0.01 -0.00 -0.04 2.02 1.94 1wh7A2 PRO 77 HG2 -0.01 0.01 -0.03 -0.04 2.03 1.96 1wh7A2 PRO 77 HG3 -0.03 0.08 -0.06 -0.04 2.03 1.99 1wh7A2 PRO 77 HD2 -0.01 0.05 0.00 -0.04 3.68 3.69 1wh7A2 PRO 77 HD3 -0.04 0.45 -0.28 -0.04 3.65 3.75 1wh7A2 SER 78 H -0.03 0.60 -0.25 -0.55 8.46 8.23 1wh7A2 SER 78 HA -0.02 0.04 0.31 -0.75 4.49 4.06 1wh7A2 SER 78 HB2 -0.02 -0.02 -0.42 -0.04 3.95 3.45 1wh7A2 SER 78 HB3 -0.02 0.02 0.28 -0.04 3.93 4.18 1wh7A2 SER 79 H -0.01 0.13 -0.02 -0.55 8.46 8.01 1wh7A2 SER 79 HA -0.01 0.21 0.79 -0.75 4.49 4.73 1wh7A2 SER 79 HB2 -0.01 -0.05 0.06 -0.04 3.95 3.91 1wh7A2 SER 79 HB3 -0.00 0.01 -0.06 -0.04 3.93 3.84 1wh7A2 GLY 80 H -0.01 0.23 0.03 -0.55 8.43 8.14 1wh7A2 GLY 80 HA2 -0.01 0.18 0.41 -0.51 4.01 4.09 1wh7A2 GLY 80 HA3 -0.01 0.05 0.16 -0.51 4.01 3.70