============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TRP 5 1.040 10.244 140.047 165.096 -99.200 -91.000 TRP6 5 1.020 10.246 142.158 164.036 -99.200 -91.000 HIS 16 0.900 7.981 150.309 161.652 -99.200 -91.000 PHE 18 1.000 14.195 162.025 163.639 -99.200 -91.000 TRP 40 1.040 11.282 157.736 179.199 -99.200 -91.000 TRP6 40 1.020 12.317 156.419 180.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wdn71 MET 1 HA 0.00 -0.07 0.14 -0.75 4.52 3.84 2wdn71 MET 1 HB2 0.01 0.10 -0.10 -0.04 2.15 2.11 2wdn71 MET 1 HB3 0.00 -0.05 0.06 -0.04 2.03 2.00 2wdn71 MET 1 HG2 0.01 -0.01 -0.00 -0.04 2.63 2.58 2wdn71 MET 1 HG3 0.01 -0.02 0.02 -0.04 2.56 2.52 2wdn71 MET 1 HE3 0.01 0.03 -0.06 -0.04 2.10 2.04 2wdn71 LYS 2 H 0.00 0.03 0.05 -0.55 8.42 7.95 2wdn71 LYS 2 HA -0.00 -0.01 0.34 -0.75 4.32 3.89 2wdn71 LYS 2 HB2 -0.00 -0.04 0.10 -0.04 1.87 1.89 2wdn71 LYS 2 HB3 -0.01 0.08 -0.07 -0.04 1.79 1.75 2wdn71 LYS 2 HG2 -0.01 -0.00 0.01 -0.04 1.46 1.41 2wdn71 LYS 2 HG3 -0.02 0.02 0.04 -0.04 1.46 1.46 2wdn71 LYS 2 HD2 -0.01 -0.04 0.07 -0.04 1.69 1.68 2wdn71 LYS 2 HD3 -0.00 -0.01 0.06 -0.04 1.68 1.69 2wdn71 LYS 2 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.95 2wdn71 LYS 2 HE3 -0.01 0.01 0.01 -0.04 2.99 2.96 2wdn71 ARG 3 H 0.02 0.09 0.20 -0.55 8.46 8.21 2wdn71 ARG 3 HA 0.04 0.17 0.81 -0.75 4.34 4.60 2wdn71 ARG 3 HB2 0.07 0.02 0.11 -0.04 1.90 2.05 2wdn71 ARG 3 HB3 0.08 -0.13 0.11 -0.04 1.80 1.82 2wdn71 ARG 3 HG2 0.03 0.25 0.04 -0.04 1.67 1.96 2wdn71 ARG 3 HG3 0.05 -0.06 0.05 -0.04 1.67 1.67 2wdn71 ARG 3 HD2 0.04 -0.12 0.05 -0.04 3.22 3.15 2wdn71 ARG 3 HD3 0.03 0.10 -0.06 -0.04 3.22 3.25 2wdn71 THR 4 H 0.07 0.14 0.12 -0.55 8.28 8.06 2wdn71 THR 4 HA 0.06 0.07 0.24 -0.75 4.39 4.02 2wdn71 THR 4 HB 0.09 0.01 0.09 -0.04 4.32 4.47 2wdn71 THR 4 HG23 0.06 0.01 0.10 -0.04 1.22 1.35 2wdn71 TRP 5 H 0.23 0.04 -0.40 -0.55 7.97 7.30 2wdn71 TRP 5 HA 0.01 0.17 0.95 -0.75 4.62 5.00 2wdn71 TRP 5 HB2 0.01 -0.01 -0.01 -0.04 3.23 3.17 2wdn71 TRP 5 HB3 0.01 -0.01 0.13 -0.04 3.23 3.31 2wdn71 TRP 5 HD1 0.01 0.00 -0.01 -0.04 7.22 7.17 2wdn71 TRP 5 HE1 0.01 -0.01 -0.03 -0.04 10.20 10.13 2wdn71 TRP 5 HE3 0.02 0.06 -0.02 -0.04 7.59 7.61 2wdn71 TRP 5 HZ2 0.02 -0.02 -0.04 -0.04 7.44 7.37 2wdn71 TRP 5 HZ3 0.06 0.02 -0.05 -0.04 7.13 7.12 2wdn71 TRP 5 HH2 0.05 -0.01 -0.04 -0.04 7.19 7.15 2wdn71 GLN 6 H -0.45 0.22 0.04 -0.55 8.47 7.73 2wdn71 GLN 6 HA -0.40 0.20 0.88 -0.75 4.36 4.28 2wdn71 GLN 6 HB2 -0.23 -0.03 0.14 -0.04 2.15 1.99 2wdn71 GLN 6 HB3 -0.21 -0.00 0.06 -0.04 2.02 1.83 2wdn71 GLN 6 HG2 -0.10 0.13 -0.30 -0.04 2.40 2.09 2wdn71 GLN 6 HG3 -0.09 -0.06 -0.06 -0.04 2.39 2.15 2wdn71 GLN 6 HE21 -0.03 -0.10 0.03 -0.04 6.97 6.83 2wdn71 GLN 6 HE22 -0.02 0.52 -0.10 -0.04 7.69 8.05 2wdn71 PRO 7 HA -0.90 -0.06 0.33 -0.51 4.44 3.29 2wdn71 PRO 7 HB2 -0.05 -0.01 -0.04 -0.04 2.28 2.14 2wdn71 PRO 7 HB3 0.04 0.03 0.06 -0.04 2.02 2.11 2wdn71 PRO 7 HG2 -0.18 0.02 0.06 -0.04 2.03 1.89 2wdn71 PRO 7 HG3 -0.06 0.05 0.05 -0.04 2.03 2.03 2wdn71 PRO 7 HD2 -0.39 0.14 0.19 -0.04 3.68 3.58 2wdn71 PRO 7 HD3 -0.89 0.17 -0.04 -0.04 3.65 2.85 2wdn71 ASN 8 H -0.18 0.18 0.08 -0.55 8.53 8.06 2wdn71 ASN 8 HA -0.08 0.13 0.60 -0.75 4.76 4.65 2wdn71 ASN 8 HB2 -0.12 0.24 0.05 -0.04 2.88 3.01 2wdn71 ASN 8 HB3 -0.12 0.00 0.12 -0.04 2.79 2.76 2wdn71 ASN 8 HD21 -0.03 0.02 0.02 -0.04 7.03 6.99 2wdn71 ASN 8 HD22 -0.05 0.15 0.03 -0.04 7.74 7.83 2wdn71 ARG 9 H -0.00 0.24 0.10 -0.55 8.46 8.25 2wdn71 ARG 9 HA 0.06 0.10 0.34 -0.75 4.34 4.09 2wdn71 ARG 9 HB2 0.02 -0.03 0.15 -0.04 1.90 1.99 2wdn71 ARG 9 HB3 0.03 0.06 -0.05 -0.04 1.80 1.80 2wdn71 ARG 9 HG2 0.05 0.04 0.05 -0.04 1.67 1.77 2wdn71 ARG 9 HG3 0.04 -0.04 0.07 -0.04 1.67 1.69 2wdn71 ARG 9 HD2 0.02 -0.04 0.05 -0.04 3.22 3.21 2wdn71 ARG 9 HD3 0.03 0.06 0.04 -0.04 3.22 3.31 2wdn71 ARG 10 H 0.00 0.11 -0.08 -0.55 8.46 7.94 2wdn71 ARG 10 HA 0.02 0.09 0.37 -0.75 4.34 4.07 2wdn71 ARG 10 HB2 -0.00 0.04 0.10 -0.04 1.90 1.99 2wdn71 ARG 10 HB3 -0.01 -0.02 0.07 -0.04 1.80 1.79 2wdn71 ARG 10 HG2 -0.00 0.01 -0.19 -0.04 1.67 1.44 2wdn71 ARG 10 HG3 0.00 0.01 0.03 -0.04 1.67 1.67 2wdn71 ARG 10 HD2 -0.00 0.01 0.00 -0.04 3.22 3.19 2wdn71 ARG 10 HD3 -0.01 0.02 -0.03 -0.04 3.22 3.16 2wdn71 LYS 11 H -0.01 0.09 -0.17 -0.55 8.42 7.77 2wdn71 LYS 11 HA -0.02 0.05 0.36 -0.75 4.32 3.96 2wdn71 LYS 11 HB2 -0.04 0.00 0.09 -0.04 1.87 1.88 2wdn71 LYS 11 HB3 -0.03 0.07 0.13 -0.04 1.79 1.92 2wdn71 LYS 11 HG2 -0.04 0.05 -0.04 -0.04 1.46 1.39 2wdn71 LYS 11 HG3 -0.00 0.02 -0.34 -0.04 1.46 1.09 2wdn71 LYS 11 HD2 -0.04 -0.04 -0.01 -0.04 1.69 1.56 2wdn71 LYS 11 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.60 2wdn71 LYS 11 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 2wdn71 LYS 11 HE3 -0.04 -0.00 -0.08 -0.04 2.99 2.83 2wdn71 ARG 12 H 0.04 0.55 -0.11 -0.55 8.46 8.39 2wdn71 ARG 12 HA 0.15 0.01 0.32 -0.75 4.34 4.06 2wdn71 ARG 12 HB2 0.19 -0.02 0.08 -0.04 1.90 2.11 2wdn71 ARG 12 HB3 0.12 0.13 0.09 -0.04 1.80 2.10 2wdn71 ARG 12 HG2 0.18 0.06 -0.20 -0.04 1.67 1.67 2wdn71 ARG 12 HG3 0.32 -0.03 0.02 -0.04 1.67 1.94 2wdn71 ARG 12 HD2 0.42 -0.07 -0.05 -0.04 3.22 3.48 2wdn71 ARG 12 HD3 0.20 -0.01 -0.08 -0.04 3.22 3.29 2wdn71 ALA 13 H 0.05 0.43 -0.29 -0.55 8.40 8.05 2wdn71 ALA 13 HA 0.08 0.10 0.54 -0.75 4.34 4.30 2wdn71 ALA 13 HB3 0.05 -0.00 0.06 -0.04 1.41 1.48 2wdn71 LYS 14 H 0.01 0.80 0.14 -0.55 8.42 8.82 2wdn71 LYS 14 HA 0.00 -0.05 0.39 -0.75 4.32 3.91 2wdn71 LYS 14 HB2 -0.00 0.17 0.12 -0.04 1.87 2.12 2wdn71 LYS 14 HB3 -0.02 0.03 0.02 -0.04 1.79 1.78 2wdn71 LYS 14 HG2 -0.01 -0.03 -0.01 -0.04 1.46 1.37 2wdn71 LYS 14 HG3 -0.01 0.00 0.08 -0.04 1.46 1.49 2wdn71 LYS 14 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 2wdn71 LYS 14 HD3 0.00 -0.01 0.01 -0.04 1.68 1.64 2wdn71 LYS 14 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2wdn71 LYS 14 HE3 -0.00 0.01 0.01 -0.04 2.99 2.96 2wdn71 THR 15 H -0.06 0.34 -0.61 -0.55 8.28 7.40 2wdn71 THR 15 HA -0.11 0.11 0.72 -0.75 4.39 4.35 2wdn71 THR 15 HB -0.28 0.13 0.05 -0.04 4.32 4.18 2wdn71 THR 15 HG23 -0.85 -0.01 -0.21 -0.04 1.22 0.10 2wdn71 HIS 16 H -0.07 0.61 0.13 -0.55 8.41 8.53 2wdn71 HIS 16 HA 0.03 0.18 0.95 -0.75 4.63 5.03 2wdn71 HIS 16 HB2 0.06 0.07 0.18 -0.04 3.26 3.52 2wdn71 HIS 16 HB3 0.04 -0.03 0.24 -0.04 3.20 3.41 2wdn71 HIS 16 HD2 0.10 0.00 0.05 -0.04 6.97 7.08 2wdn71 HIS 16 HE1 0.04 -0.02 -0.05 -0.04 7.75 7.68 2wdn71 GLY 17 H 0.04 0.27 -0.31 -0.55 8.43 7.89 2wdn71 GLY 17 HA2 0.11 0.06 0.46 -0.51 4.01 4.13 2wdn71 GLY 17 HA3 0.08 0.07 0.39 -0.51 4.01 4.04 2wdn71 PHE 18 H 0.22 0.14 0.18 -0.55 8.34 8.33 2wdn71 PHE 18 HA 0.03 0.18 0.55 -0.75 4.62 4.63 2wdn71 PHE 18 HB2 0.03 0.05 0.12 -0.04 3.15 3.31 2wdn71 PHE 18 HB3 0.02 -0.06 0.16 -0.04 3.06 3.14 2wdn71 PHE 18 HD2 0.02 -0.02 -0.10 -0.04 7.28 7.14 2wdn71 PHE 18 HE2 0.01 0.02 -0.05 -0.04 7.38 7.33 2wdn71 PHE 18 HZ 0.01 0.03 -0.04 -0.04 7.32 7.29 2wdn71 ARG 19 H 0.21 0.09 0.04 -0.55 8.46 8.25 2wdn71 ARG 19 HA 0.03 0.09 0.34 -0.75 4.34 4.05 2wdn71 ARG 19 HB2 0.06 -0.00 0.02 -0.04 1.90 1.95 2wdn71 ARG 19 HB3 0.05 0.06 -0.01 -0.04 1.80 1.86 2wdn71 ARG 19 HG2 0.17 0.04 0.03 -0.04 1.67 1.87 2wdn71 ARG 19 HG3 0.16 -0.07 0.08 -0.04 1.67 1.81 2wdn71 ARG 19 HD2 0.07 0.01 0.01 -0.04 3.22 3.27 2wdn71 ARG 19 HD3 0.06 0.01 -0.00 -0.04 3.22 3.24 2wdn71 ALA 20 H 0.03 -0.02 -0.59 -0.55 8.40 7.27 2wdn71 ALA 20 HA -0.02 0.04 0.31 -0.75 4.34 3.92 2wdn71 ALA 20 HB3 0.00 0.09 -0.10 -0.04 1.41 1.37 2wdn71 ARG 21 H -0.07 0.40 -0.31 -0.55 8.46 7.93 2wdn71 ARG 21 HA -0.05 -0.04 0.39 -0.75 4.34 3.88 2wdn71 ARG 21 HB2 -0.27 0.07 0.12 -0.04 1.90 1.77 2wdn71 ARG 21 HB3 -0.12 -0.01 -0.07 -0.04 1.80 1.56 2wdn71 ARG 21 HG2 -0.01 0.43 0.08 -0.04 1.67 2.14 2wdn71 ARG 21 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.57 2wdn71 ARG 21 HD2 -0.01 -0.07 0.09 -0.04 3.22 3.20 2wdn71 ARG 21 HD3 0.02 -0.04 0.02 -0.04 3.22 3.18 2wdn71 MET 22 H -0.29 0.50 -0.22 -0.55 8.47 7.91 2wdn71 MET 22 HA -0.17 -0.02 0.26 -0.75 4.52 3.84 2wdn71 MET 22 HB2 -0.16 0.13 0.10 -0.04 2.15 2.18 2wdn71 MET 22 HB3 -0.12 -0.05 -0.02 -0.04 2.03 1.81 2wdn71 MET 22 HG2 -0.93 0.18 0.00 -0.04 2.63 1.84 2wdn71 MET 22 HG3 -0.38 -0.08 -0.05 -0.04 2.56 2.02 2wdn71 MET 22 HE3 0.06 -0.01 -0.03 -0.04 2.10 2.08 2wdn71 ARG 23 H -0.06 0.36 -0.31 -0.55 8.46 7.90 2wdn71 ARG 23 HA -0.03 0.01 0.42 -0.75 4.34 3.99 2wdn71 ARG 23 HB2 -0.02 0.09 0.11 -0.04 1.90 2.04 2wdn71 ARG 23 HB3 -0.02 -0.08 0.03 -0.04 1.80 1.70 2wdn71 ARG 23 HG2 -0.01 -0.06 0.01 -0.04 1.67 1.56 2wdn71 ARG 23 HG3 -0.03 0.28 0.06 -0.04 1.67 1.94 2wdn71 ARG 23 HD2 -0.01 0.03 0.01 -0.04 3.22 3.20 2wdn71 ARG 23 HD3 -0.01 -0.04 0.00 -0.04 3.22 3.13 2wdn71 THR 24 H -0.04 0.35 -0.08 -0.55 8.28 7.96 2wdn71 THR 24 HA -0.02 0.23 0.85 -0.75 4.39 4.70 2wdn71 THR 24 HB -0.01 0.08 0.11 -0.04 4.32 4.46 2wdn71 THR 24 HG23 -0.02 -0.02 0.22 -0.04 1.22 1.36 2wdn71 PRO 25 HA -0.02 0.11 0.40 -0.51 4.44 4.42 2wdn71 PRO 25 HB2 -0.01 0.02 0.03 -0.04 2.28 2.29 2wdn71 PRO 25 HB3 -0.01 0.07 0.15 -0.04 2.02 2.19 2wdn71 PRO 25 HG2 -0.01 -0.03 0.09 -0.04 2.03 2.03 2wdn71 PRO 25 HG3 -0.01 0.07 0.11 -0.04 2.03 2.16 2wdn71 PRO 25 HD2 -0.01 0.06 0.31 -0.04 3.68 4.00 2wdn71 PRO 25 HD3 -0.01 0.26 0.28 -0.04 3.65 4.13 2wdn71 GLY 26 H -0.01 0.06 -0.46 -0.55 8.43 7.48 2wdn71 GLY 26 HA2 -0.01 0.12 0.52 -0.51 4.01 4.13 2wdn71 GLY 26 HA3 -0.01 0.05 0.26 -0.51 4.01 3.80 2wdn71 GLY 27 H -0.02 0.15 -0.02 -0.55 8.43 7.99 2wdn71 GLY 27 HA2 -0.01 0.02 0.51 -0.51 4.01 4.02 2wdn71 GLY 27 HA3 -0.03 0.16 0.43 -0.51 4.01 4.07 2wdn71 ARG 28 H -0.04 0.62 -0.19 -0.55 8.46 8.30 2wdn71 ARG 28 HA -0.07 0.01 0.30 -0.75 4.34 3.82 2wdn71 ARG 28 HB2 -0.03 0.09 0.09 -0.04 1.90 2.00 2wdn71 ARG 28 HB3 -0.03 -0.07 -0.03 -0.04 1.80 1.63 2wdn71 ARG 28 HG2 -0.07 -0.08 -0.00 -0.04 1.67 1.47 2wdn71 ARG 28 HG3 -0.05 0.19 -0.22 -0.04 1.67 1.55 2wdn71 ARG 28 HD2 -0.02 -0.08 -0.02 -0.04 3.22 3.06 2wdn71 ARG 28 HD3 -0.03 0.03 -0.01 -0.04 3.22 3.17 2wdn71 LYS 29 H -0.02 0.35 -0.42 -0.55 8.42 7.79 2wdn71 LYS 29 HA -0.01 0.01 0.43 -0.75 4.32 4.00 2wdn71 LYS 29 HB2 -0.01 0.08 0.15 -0.04 1.87 2.06 2wdn71 LYS 29 HB3 -0.01 0.13 0.10 -0.04 1.79 1.98 2wdn71 LYS 29 HG2 -0.00 -0.03 0.08 -0.04 1.46 1.48 2wdn71 LYS 29 HG3 -0.00 -0.04 0.11 -0.04 1.46 1.49 2wdn71 LYS 29 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 2wdn71 LYS 29 HD3 -0.00 -0.02 0.03 -0.04 1.68 1.64 2wdn71 LYS 29 HE2 -0.00 0.08 0.04 -0.04 2.99 3.06 2wdn71 LYS 29 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 2wdn71 VAL 30 H -0.01 0.30 -0.64 -0.55 8.24 7.34 2wdn71 VAL 30 HA 0.00 0.04 0.57 -0.75 4.13 3.99 2wdn71 VAL 30 HB -0.01 0.22 0.32 -0.04 2.12 2.60 2wdn71 VAL 30 HG13 0.01 -0.01 -0.12 -0.04 0.97 0.81 2wdn71 VAL 30 HG23 0.00 0.00 0.04 -0.04 0.95 0.96 2wdn71 LEU 31 H -0.02 0.54 0.07 -0.55 8.37 8.41 2wdn71 LEU 31 HA 0.03 0.01 0.40 -0.75 4.35 4.03 2wdn71 LEU 31 HB2 -0.03 0.15 0.12 -0.04 1.64 1.83 2wdn71 LEU 31 HB3 0.04 -0.05 0.00 -0.04 1.64 1.59 2wdn71 LEU 31 HG -0.04 0.06 0.07 -0.04 1.64 1.69 2wdn71 LEU 31 HD13 -0.31 -0.00 -0.05 -0.04 0.93 0.52 2wdn71 LEU 31 HD23 0.11 -0.01 -0.06 -0.04 0.89 0.89 2wdn71 LYS 32 H -0.00 0.44 -0.37 -0.55 8.42 7.94 2wdn71 LYS 32 HA 0.02 -0.00 0.33 -0.75 4.32 3.91 2wdn71 LYS 32 HB2 0.00 0.07 0.08 -0.04 1.87 1.99 2wdn71 LYS 32 HB3 0.00 0.10 0.13 -0.04 1.79 1.98 2wdn71 LYS 32 HG2 0.01 0.01 -0.19 -0.04 1.46 1.25 2wdn71 LYS 32 HG3 0.01 -0.04 -0.01 -0.04 1.46 1.38 2wdn71 LYS 32 HD2 0.00 0.00 -0.03 -0.04 1.69 1.62 2wdn71 LYS 32 HD3 0.00 0.00 0.00 -0.04 1.68 1.65 2wdn71 LYS 32 HE2 0.01 -0.00 -0.03 -0.04 2.99 2.92 2wdn71 LYS 32 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 2wdn71 ARG 33 H 0.01 0.48 -0.21 -0.55 8.46 8.19 2wdn71 ARG 33 HA 0.01 -0.03 0.37 -0.75 4.34 3.94 2wdn71 ARG 33 HB2 0.01 0.15 0.26 -0.04 1.90 2.27 2wdn71 ARG 33 HB3 0.01 -0.08 0.03 -0.04 1.80 1.71 2wdn71 ARG 33 HG2 0.00 -0.07 0.08 -0.04 1.67 1.63 2wdn71 ARG 33 HG3 0.00 0.14 0.16 -0.04 1.67 1.93 2wdn71 ARG 33 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 2wdn71 ARG 33 HD3 0.00 -0.06 0.03 -0.04 3.22 3.15 2wdn71 ARG 34 H 0.02 0.68 -0.09 -0.55 8.46 8.52 2wdn71 ARG 34 HA 0.02 -0.06 0.37 -0.75 4.34 3.92 2wdn71 ARG 34 HB2 0.05 -0.00 0.17 -0.04 1.90 2.07 2wdn71 ARG 34 HB3 0.05 -0.02 0.03 -0.04 1.80 1.81 2wdn71 ARG 34 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 2wdn71 ARG 34 HG3 0.02 0.04 -0.14 -0.04 1.67 1.56 2wdn71 ARG 34 HD2 0.02 0.08 0.05 -0.04 3.22 3.33 2wdn71 ARG 34 HD3 0.04 -0.02 0.18 -0.04 3.22 3.38 2wdn71 ARG 35 H 0.05 0.57 -0.02 -0.55 8.46 8.50 2wdn71 ARG 35 HA 0.06 0.01 0.28 -0.75 4.34 3.94 2wdn71 ARG 35 HB2 0.04 0.21 0.16 -0.04 1.90 2.27 2wdn71 ARG 35 HB3 0.04 -0.03 -0.07 -0.04 1.80 1.70 2wdn71 ARG 35 HG2 0.06 -0.01 0.01 -0.04 1.67 1.69 2wdn71 ARG 35 HG3 0.07 -0.03 0.03 -0.04 1.67 1.70 2wdn71 ARG 35 HD2 0.04 0.01 -0.03 -0.04 3.22 3.20 2wdn71 ARG 35 HD3 0.05 -0.04 -0.02 -0.04 3.22 3.16 2wdn71 GLN 36 H 0.03 0.49 -0.26 -0.55 8.47 8.19 2wdn71 GLN 36 HA 0.03 -0.07 0.32 -0.75 4.36 3.88 2wdn71 GLN 36 HB2 0.02 0.20 0.17 -0.04 2.15 2.50 2wdn71 GLN 36 HB3 0.02 0.01 0.18 -0.04 2.02 2.19 2wdn71 GLN 36 HG2 0.02 -0.05 0.02 -0.04 2.40 2.34 2wdn71 GLN 36 HG3 0.01 -0.07 -0.01 -0.04 2.39 2.28 2wdn71 GLN 36 HE21 0.01 -0.03 -0.05 -0.04 6.97 6.86 2wdn71 GLN 36 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.59 2wdn71 LYS 37 H 0.02 0.63 0.09 -0.55 8.42 8.61 2wdn71 LYS 37 HA 0.02 -0.08 0.37 -0.75 4.32 3.88 2wdn71 LYS 37 HB2 0.01 -0.02 0.15 -0.04 1.87 1.97 2wdn71 LYS 37 HB3 0.02 -0.03 0.23 -0.04 1.79 1.97 2wdn71 LYS 37 HG2 0.00 0.02 -0.21 -0.04 1.46 1.24 2wdn71 LYS 37 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.41 2wdn71 LYS 37 HD2 -0.01 -0.02 0.02 -0.04 1.69 1.64 2wdn71 LYS 37 HD3 -0.03 -0.04 -0.04 -0.04 1.68 1.53 2wdn71 LYS 37 HE2 -0.01 0.03 0.01 -0.04 2.99 2.98 2wdn71 LYS 37 HE3 -0.02 -0.02 0.00 -0.04 2.99 2.91 2wdn71 GLY 38 H 0.05 0.46 -0.01 -0.55 8.43 8.39 2wdn71 GLY 38 HA2 0.09 0.12 0.27 -0.51 4.01 3.98 2wdn71 GLY 38 HA3 0.09 0.06 0.81 -0.51 4.01 4.46 2wdn71 ARG 39 H 0.06 0.07 0.09 -0.55 8.46 8.13 2wdn71 ARG 39 HA 0.03 -0.07 0.32 -0.75 4.34 3.86 2wdn71 ARG 39 HB2 0.07 -0.02 -0.11 -0.04 1.90 1.80 2wdn71 ARG 39 HB3 0.06 0.14 -0.01 -0.04 1.80 1.95 2wdn71 ARG 39 HG2 0.01 -0.01 0.12 -0.04 1.67 1.76 2wdn71 ARG 39 HG3 0.01 0.01 0.07 -0.04 1.67 1.73 2wdn71 ARG 39 HD2 -0.03 0.02 0.06 -0.04 3.22 3.23 2wdn71 ARG 39 HD3 -0.05 -0.04 0.05 -0.04 3.22 3.14 2wdn71 TRP 40 H 0.14 0.04 0.18 -0.55 7.97 7.79 2wdn71 TRP 40 HA 0.00 0.19 0.60 -0.75 4.62 4.66 2wdn71 TRP 40 HB2 -0.00 -0.06 0.11 -0.04 3.23 3.24 2wdn71 TRP 40 HB3 -0.00 -0.02 0.07 -0.04 3.23 3.23 2wdn71 TRP 40 HD1 -0.00 0.31 -0.15 -0.04 7.22 7.34 2wdn71 TRP 40 HE1 -0.00 0.03 -0.01 -0.04 10.20 10.18 2wdn71 TRP 40 HE3 -0.01 -0.02 0.01 -0.04 7.59 7.53 2wdn71 TRP 40 HZ2 -0.00 0.00 0.00 -0.04 7.44 7.40 2wdn71 TRP 40 HZ3 -0.00 -0.02 0.00 -0.04 7.13 7.07 2wdn71 TRP 40 HH2 -0.00 -0.02 0.00 -0.04 7.19 7.13 2wdn71 ARG 41 H 0.14 0.07 -0.05 -0.55 8.46 8.07 2wdn71 ARG 41 HA 0.10 0.17 0.91 -0.75 4.34 4.77 2wdn71 ARG 41 HB2 0.09 -0.08 0.01 -0.04 1.90 1.88 2wdn71 ARG 41 HB3 0.06 0.05 -0.09 -0.04 1.80 1.77 2wdn71 ARG 41 HG2 0.06 0.19 0.11 -0.04 1.67 1.99 2wdn71 ARG 41 HG3 0.08 0.02 0.13 -0.04 1.67 1.86 2wdn71 ARG 41 HD2 0.06 -0.04 0.03 -0.04 3.22 3.22 2wdn71 ARG 41 HD3 0.06 -0.01 0.02 -0.04 3.22 3.26 2wdn71 LEU 42 H 0.09 0.09 0.07 -0.55 8.37 8.07 2wdn71 LEU 42 HA 0.07 0.14 0.68 -0.75 4.35 4.50 2wdn71 LEU 42 HB2 0.16 -0.06 0.07 -0.04 1.64 1.77 2wdn71 LEU 42 HB3 0.12 -0.01 0.01 -0.04 1.64 1.71 2wdn71 LEU 42 HG 0.09 0.03 -0.10 -0.04 1.64 1.63 2wdn71 LEU 42 HD13 0.14 -0.00 -0.01 -0.04 0.93 1.02 2wdn71 LEU 42 HD23 0.08 0.01 -0.27 -0.04 0.89 0.67 2wdn71 THR 43 H 0.11 -0.02 0.08 -0.55 8.28 7.90 2wdn71 THR 43 HA 0.09 0.28 0.74 -0.75 4.39 4.75 2wdn71 THR 43 HB 0.17 -0.13 0.05 -0.04 4.32 4.37 2wdn71 THR 43 HG23 0.11 -0.00 -0.28 -0.04 1.22 1.01 2wdn71 PRO 44 HA 0.01 -0.01 0.40 -0.51 4.44 4.34 2wdn71 PRO 44 HB2 0.08 -0.00 0.06 -0.04 2.28 2.38 2wdn71 PRO 44 HB3 -0.01 0.00 0.06 -0.04 2.02 2.03 2wdn71 PRO 44 HG2 -0.04 0.01 0.11 -0.04 2.03 2.07 2wdn71 PRO 44 HG3 -0.07 0.02 0.06 -0.04 2.03 2.00 2wdn71 PRO 44 HD2 0.12 0.37 0.25 -0.04 3.68 4.38 2wdn71 PRO 44 HD3 0.06 0.16 0.24 -0.04 3.65 4.06 2wdn71 ALA 45 H 0.04 0.06 0.21 -0.55 8.40 8.16 2wdn71 ALA 45 HA 0.05 0.05 0.49 -0.75 4.34 4.18 2wdn71 ALA 45 HB3 0.04 -0.00 0.09 -0.04 1.41 1.50 2wdn71 VAL 46 H 0.05 0.35 0.26 -0.55 8.24 8.34 2wdn71 VAL 46 HA 0.05 0.09 0.48 -0.75 4.13 4.00 2wdn71 VAL 46 HB 0.07 -0.02 -0.12 -0.04 2.12 2.00 2wdn71 VAL 46 HG13 0.06 0.00 0.00 -0.04 0.97 1.00 2wdn71 VAL 46 HG23 0.10 0.01 -0.31 -0.04 0.95 0.70 2wdn71 ARG 47 H 0.04 0.27 0.18 -0.55 8.46 8.40 2wdn71 ARG 47 HA 0.03 0.10 0.68 -0.75 4.34 4.40 2wdn71 ARG 47 HB2 0.02 0.10 0.07 -0.04 1.90 2.04 2wdn71 ARG 47 HB3 0.02 0.03 -0.10 -0.04 1.80 1.71 2wdn71 ARG 47 HG2 0.02 0.00 -0.07 -0.04 1.67 1.58 2wdn71 ARG 47 HG3 0.03 -0.11 -0.02 -0.04 1.67 1.53 2wdn71 ARG 47 HD2 0.03 -0.03 -0.28 -0.04 3.22 2.89 2wdn71 ARG 47 HD3 0.02 0.17 -0.19 -0.04 3.22 3.18 2wdn71 LYS 48 H 0.02 0.11 0.05 -0.55 8.42 8.04 2wdn71 LYS 48 HA 0.02 0.12 0.76 -0.75 4.32 4.47 2wdn71 LYS 48 HB2 0.01 -0.02 0.07 -0.04 1.87 1.90 2wdn71 LYS 48 HB3 0.02 0.01 0.04 -0.04 1.79 1.82 2wdn71 LYS 48 HG2 0.02 -0.05 -0.09 -0.04 1.46 1.30 2wdn71 LYS 48 HG3 0.02 -0.02 -0.06 -0.04 1.46 1.36 2wdn71 LYS 48 HD2 0.02 -0.03 -0.15 -0.04 1.69 1.49 2wdn71 LYS 48 HD3 0.03 0.15 -0.87 -0.04 1.68 0.95 2wdn71 LYS 48 HE2 0.04 0.00 -0.27 -0.04 2.99 2.72 2wdn71 LYS 48 HE3 0.03 -0.01 -0.15 -0.04 2.99 2.81