============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 7 1.000 2.191 8.731 25.299 -99.200 -91.000 PHE 9 1.000 4.277 15.340 16.561 -99.200 -91.000 PHE 19 1.000 6.879 10.320 16.529 -99.200 -91.000 PHE 24 1.000 12.460 0.731 16.742 -99.200 -91.000 HIS 26 0.900 19.471 8.715 12.151 -99.200 -91.000 TRP 35 1.040 8.873 21.233 19.866 -99.200 -91.000 TRP6 35 1.020 7.315 20.156 18.451 -99.200 -91.000 TRP 36 1.040 15.440 16.146 20.952 -99.200 -91.000 TRP6 36 1.020 16.171 14.037 21.740 -99.200 -91.000 HIS 41 0.900 6.546 5.809 9.282 -99.200 -91.000 PHE 47 1.000 11.527 13.478 17.224 -99.200 -91.000 TYR 51 0.840 3.794 13.475 21.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vvkA1 GLY 1 HA2 0.07 -0.05 0.18 -0.51 4.01 3.70 2vvkA1 GLY 1 HA3 0.05 -0.02 0.24 -0.51 4.01 3.76 2vvkA1 SER 2 H 0.08 0.07 0.16 -0.55 8.46 8.22 2vvkA1 SER 2 HA 0.09 0.23 1.09 -0.75 4.49 5.15 2vvkA1 SER 2 HB2 0.12 -0.05 0.06 -0.04 3.95 4.03 2vvkA1 SER 2 HB3 0.20 0.04 -0.06 -0.04 3.93 4.06 2vvkA1 VAL 3 H 0.06 0.59 0.37 -0.55 8.24 8.71 2vvkA1 VAL 3 HA 0.07 0.12 0.84 -0.75 4.13 4.40 2vvkA1 VAL 3 HB 0.00 0.04 -0.07 -0.04 2.12 2.05 2vvkA1 VAL 3 HG13 0.23 -0.00 -0.25 -0.04 0.97 0.91 2vvkA1 VAL 3 HG23 0.02 0.01 -0.12 -0.04 0.95 0.82 2vvkA1 GLN 4 H -0.09 0.80 0.28 -0.55 8.47 8.90 2vvkA1 GLN 4 HA -0.46 0.34 1.07 -0.75 4.36 4.56 2vvkA1 GLN 4 HB2 -0.45 -0.08 -0.08 -0.04 2.15 1.49 2vvkA1 GLN 4 HB3 -0.23 0.00 -0.01 -0.04 2.02 1.74 2vvkA1 GLN 4 HG2 -0.36 0.05 -0.15 -0.04 2.40 1.90 2vvkA1 GLN 4 HG3 -0.85 0.18 -0.23 -0.04 2.39 1.44 2vvkA1 GLN 4 HE21 -0.17 -0.09 0.02 -0.04 6.97 6.69 2vvkA1 GLN 4 HE22 -0.51 0.48 0.12 -0.04 7.69 7.74 2vvkA1 ALA 5 H -0.38 0.60 0.16 -0.55 8.40 8.23 2vvkA1 ALA 5 HA -0.18 0.13 0.58 -0.75 4.34 4.12 2vvkA1 ALA 5 HB3 -0.18 0.03 -0.01 -0.04 1.41 1.21 2vvkA1 LEU 6 H 0.03 0.78 0.48 -0.55 8.37 9.11 2vvkA1 LEU 6 HA -0.20 0.07 0.73 -0.75 4.35 4.19 2vvkA1 LEU 6 HB2 0.09 0.14 -0.04 -0.04 1.64 1.79 2vvkA1 LEU 6 HB3 -0.37 -0.06 0.01 -0.04 1.64 1.18 2vvkA1 LEU 6 HG -0.07 0.01 -0.18 -0.04 1.64 1.36 2vvkA1 LEU 6 HD13 0.01 0.02 -0.17 -0.04 0.93 0.74 2vvkA1 LEU 6 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.67 2vvkA1 PHE 7 H 0.26 0.35 0.12 -0.55 8.34 8.52 2vvkA1 PHE 7 HA 0.04 0.10 0.77 -0.75 4.62 4.77 2vvkA1 PHE 7 HB2 -0.12 0.00 -0.01 -0.04 3.15 2.98 2vvkA1 PHE 7 HB3 -0.01 0.07 0.06 -0.04 3.06 3.13 2vvkA1 PHE 7 HD2 -0.13 -0.02 -0.02 -0.04 7.28 7.07 2vvkA1 PHE 7 HE2 -0.11 -0.00 -0.02 -0.04 7.38 7.21 2vvkA1 PHE 7 HZ -0.09 -0.03 -0.01 -0.04 7.32 7.14 2vvkA1 ASP 8 H 0.23 0.12 0.15 -0.55 8.40 8.35 2vvkA1 ASP 8 HA 0.25 0.03 0.63 -0.75 4.63 4.79 2vvkA1 ASP 8 HB2 0.15 0.00 0.10 -0.04 2.71 2.92 2vvkA1 ASP 8 HB3 0.09 0.10 0.01 -0.04 2.70 2.86 2vvkA1 PHE 9 H -0.03 0.60 0.25 -0.55 8.34 8.60 2vvkA1 PHE 9 HA -0.13 0.14 0.87 -0.75 4.62 4.74 2vvkA1 PHE 9 HB2 -0.74 0.05 -0.04 -0.04 3.15 2.38 2vvkA1 PHE 9 HB3 -1.70 -0.03 0.13 -0.04 3.06 1.42 2vvkA1 PHE 9 HD2 -0.70 0.15 -0.03 -0.04 7.28 6.65 2vvkA1 PHE 9 HE2 -0.03 -0.02 -0.12 -0.04 7.38 7.17 2vvkA1 PHE 9 HZ 0.28 -0.07 -0.07 -0.04 7.32 7.42 2vvkA1 ASP 10 H -0.31 0.19 0.02 -0.55 8.40 7.75 2vvkA1 ASP 10 HA -0.32 0.15 0.70 -0.75 4.63 4.41 2vvkA1 ASP 10 HB2 -0.17 -0.03 0.12 -0.04 2.71 2.59 2vvkA1 ASP 10 HB3 -0.16 0.07 -0.02 -0.04 2.70 2.55 2vvkA1 PRO 11 HA -0.53 0.01 0.32 -0.51 4.44 3.73 2vvkA1 PRO 11 HB2 -0.07 0.05 -0.06 -0.04 2.28 2.16 2vvkA1 PRO 11 HB3 -0.12 0.03 -0.27 -0.04 2.02 1.61 2vvkA1 PRO 11 HG2 -0.12 0.02 0.06 -0.04 2.03 1.95 2vvkA1 PRO 11 HG3 -0.10 -0.02 0.08 -0.04 2.03 1.95 2vvkA1 PRO 11 HD2 -0.22 0.07 0.22 -0.04 3.68 3.70 2vvkA1 PRO 11 HD3 -0.35 0.25 0.28 -0.04 3.65 3.79 2vvkA1 GLN 12 H -0.05 0.05 0.19 -0.55 8.47 8.11 2vvkA1 GLN 12 HA -0.06 0.24 0.88 -0.75 4.36 4.66 2vvkA1 GLN 12 HB2 0.01 -0.03 0.05 -0.04 2.15 2.13 2vvkA1 GLN 12 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 2vvkA1 GLN 12 HG2 -0.06 0.11 -0.07 -0.04 2.40 2.34 2vvkA1 GLN 12 HG3 0.01 -0.03 -0.01 -0.04 2.39 2.31 2vvkA1 GLN 12 HE21 -0.08 -0.06 -0.14 -0.04 6.97 6.65 2vvkA1 GLN 12 HE22 -0.14 0.28 -0.20 -0.04 7.69 7.58 2vvkA1 GLU 13 H -0.00 0.09 0.12 -0.55 8.60 8.26 2vvkA1 GLU 13 HA -0.01 0.17 0.43 -0.75 4.29 4.12 2vvkA1 GLU 13 HB2 -0.02 -0.01 0.16 -0.04 2.09 2.18 2vvkA1 GLU 13 HB3 -0.02 0.09 -0.16 -0.04 1.99 1.86 2vvkA1 GLU 13 HG2 -0.03 -0.11 -0.10 -0.04 2.34 2.07 2vvkA1 GLU 13 HG3 -0.01 0.18 -0.37 -0.04 2.34 2.09 2vvkA1 ASP 14 H -0.00 0.15 0.13 -0.55 8.40 8.13 2vvkA1 ASP 14 HA 0.02 0.00 0.56 -0.75 4.63 4.46 2vvkA1 ASP 14 HB2 0.00 0.00 0.18 -0.04 2.71 2.85 2vvkA1 ASP 14 HB3 0.01 0.00 -0.02 -0.04 2.70 2.65 2vvkA1 GLY 15 H 0.05 0.22 0.24 -0.55 8.43 8.40 2vvkA1 GLY 15 HA2 0.07 0.07 0.42 -0.51 4.01 4.06 2vvkA1 GLY 15 HA3 0.04 0.16 0.79 -0.51 4.01 4.49 2vvkA1 GLU 16 H 0.08 0.48 -0.05 -0.55 8.60 8.56 2vvkA1 GLU 16 HA 0.28 0.20 1.01 -0.75 4.29 5.02 2vvkA1 GLU 16 HB2 0.12 -0.04 0.19 -0.04 2.09 2.32 2vvkA1 GLU 16 HB3 0.44 0.06 0.01 -0.04 1.99 2.45 2vvkA1 GLU 16 HG2 0.25 0.09 -0.02 -0.04 2.34 2.62 2vvkA1 GLU 16 HG3 0.06 0.00 -0.13 -0.04 2.34 2.24 2vvkA1 LEU 17 H 0.43 0.76 0.07 -0.55 8.37 9.07 2vvkA1 LEU 17 HA 0.21 0.08 0.45 -0.75 4.35 4.34 2vvkA1 LEU 17 HB2 0.32 -0.13 -0.36 -0.04 1.64 1.43 2vvkA1 LEU 17 HB3 0.46 0.02 -0.27 -0.04 1.64 1.80 2vvkA1 LEU 17 HG 0.32 0.16 -0.46 -0.04 1.64 1.61 2vvkA1 LEU 17 HD13 0.19 -0.04 -0.30 -0.04 0.93 0.74 2vvkA1 LEU 17 HD23 0.18 -0.00 -0.46 -0.04 0.89 0.57 2vvkA1 GLY 18 H 0.11 0.14 0.12 -0.55 8.43 8.25 2vvkA1 GLY 18 HA2 -0.16 0.15 0.46 -0.51 4.01 3.95 2vvkA1 GLY 18 HA3 -0.05 0.00 0.34 -0.51 4.01 3.79 2vvkA1 PHE 19 H -0.26 0.50 0.35 -0.55 8.34 8.38 2vvkA1 PHE 19 HA 0.20 0.04 0.31 -0.75 4.62 4.42 2vvkA1 PHE 19 HB2 0.08 -0.03 0.05 -0.04 3.15 3.21 2vvkA1 PHE 19 HB3 0.09 0.12 -0.03 -0.04 3.06 3.19 2vvkA1 PHE 19 HD2 0.02 0.03 -0.44 -0.04 7.28 6.85 2vvkA1 PHE 19 HE2 -0.15 0.08 -0.15 -0.04 7.38 7.11 2vvkA1 PHE 19 HZ -0.10 0.02 -0.16 -0.04 7.32 7.03 2vvkA1 ARG 20 H 0.35 0.16 0.13 -0.55 8.46 8.54 2vvkA1 ARG 20 HA 0.18 0.08 0.92 -0.75 4.34 4.77 2vvkA1 ARG 20 HB2 0.13 0.03 0.01 -0.04 1.90 2.03 2vvkA1 ARG 20 HB3 0.09 0.05 0.07 -0.04 1.80 1.97 2vvkA1 ARG 20 HG2 0.08 -0.07 -0.11 -0.04 1.67 1.53 2vvkA1 ARG 20 HG3 0.05 0.04 -0.02 -0.04 1.67 1.69 2vvkA1 ARG 20 HD2 0.01 0.02 -0.05 -0.04 3.22 3.16 2vvkA1 ARG 20 HD3 0.05 -0.00 0.02 -0.04 3.22 3.25 2vvkA1 ARG 21 H 0.13 0.04 -0.03 -0.55 8.46 8.05 2vvkA1 ARG 21 HA 0.06 0.08 0.03 -0.75 4.34 3.75 2vvkA1 ARG 21 HB2 0.04 -0.16 -0.04 -0.04 1.90 1.70 2vvkA1 ARG 21 HB3 0.01 -0.02 0.00 -0.04 1.80 1.75 2vvkA1 ARG 21 HG2 -0.10 0.12 -0.18 -0.04 1.67 1.47 2vvkA1 ARG 21 HG3 -0.17 0.28 -0.35 -0.04 1.67 1.39 2vvkA1 ARG 21 HD2 -0.14 0.06 -0.01 -0.04 3.22 3.08 2vvkA1 ARG 21 HD3 -0.06 -0.08 -0.04 -0.04 3.22 3.00 2vvkA1 GLY 22 H -0.11 0.67 0.22 -0.55 8.43 8.67 2vvkA1 GLY 22 HA2 -0.20 0.03 0.35 -0.51 4.01 3.68 2vvkA1 GLY 22 HA3 -0.09 0.07 0.52 -0.51 4.01 4.00 2vvkA1 ASP 23 H -0.06 0.53 -0.26 -0.55 8.40 8.06 2vvkA1 ASP 23 HA -0.05 0.04 0.54 -0.75 4.63 4.40 2vvkA1 ASP 23 HB2 -0.03 0.08 0.10 -0.04 2.71 2.81 2vvkA1 ASP 23 HB3 -0.09 0.02 -0.00 -0.04 2.70 2.59 2vvkA1 PHE 24 H 0.08 0.10 0.23 -0.55 8.34 8.20 2vvkA1 PHE 24 HA -0.13 0.36 1.04 -0.75 4.62 5.14 2vvkA1 PHE 24 HB2 -0.07 -0.08 0.18 -0.04 3.15 3.14 2vvkA1 PHE 24 HB3 -0.05 -0.00 -0.02 -0.04 3.06 2.94 2vvkA1 PHE 24 HD2 -0.04 -0.02 -0.05 -0.04 7.28 7.13 2vvkA1 PHE 24 HE2 -0.02 -0.02 -0.04 -0.04 7.38 7.26 2vvkA1 PHE 24 HZ -0.02 -0.02 -0.02 -0.04 7.32 7.21 2vvkA1 ILE 25 H -0.09 0.76 0.30 -0.55 8.25 8.67 2vvkA1 ILE 25 HA -0.08 0.24 0.97 -0.75 4.18 4.55 2vvkA1 ILE 25 HB -0.40 -0.03 -0.03 -0.04 1.89 1.40 2vvkA1 ILE 25 HG12 -0.80 0.03 -0.28 -0.04 1.49 0.40 2vvkA1 ILE 25 HG13 -0.36 0.01 -0.40 -0.04 1.21 0.41 2vvkA1 ILE 25 HG23 -0.34 0.01 -0.34 -0.04 0.93 0.22 2vvkA1 ILE 25 HD13 -1.02 0.01 -0.31 -0.04 0.88 -0.48 2vvkA1 HIS 26 H 0.13 0.50 0.30 -0.55 8.41 8.78 2vvkA1 HIS 26 HA 0.05 0.10 0.75 -0.75 4.63 4.77 2vvkA1 HIS 26 HB2 0.02 -0.03 0.08 -0.04 3.26 3.29 2vvkA1 HIS 26 HB3 0.03 -0.05 0.20 -0.04 3.20 3.34 2vvkA1 HIS 26 HD2 0.04 -0.12 -0.20 -0.04 6.97 6.64 2vvkA1 HIS 26 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.67 2vvkA1 VAL 27 H -0.19 0.67 0.34 -0.55 8.24 8.51 2vvkA1 VAL 27 HA 0.08 0.03 0.65 -0.75 4.13 4.13 2vvkA1 VAL 27 HB -0.12 0.24 0.15 -0.04 2.12 2.35 2vvkA1 VAL 27 HG13 -0.25 -0.03 -0.18 -0.04 0.97 0.47 2vvkA1 VAL 27 HG23 0.30 -0.01 -0.05 -0.04 0.95 1.15 2vvkA1 MET 28 H -0.01 0.65 0.37 -0.55 8.47 8.93 2vvkA1 MET 28 HA -0.10 0.22 0.93 -0.75 4.52 4.82 2vvkA1 MET 28 HB2 0.05 -0.05 -0.17 -0.04 2.15 1.95 2vvkA1 MET 28 HB3 0.03 -0.03 -0.01 -0.04 2.03 1.97 2vvkA1 MET 28 HG2 0.16 0.02 -0.12 -0.04 2.63 2.64 2vvkA1 MET 28 HG3 0.07 0.06 -0.46 -0.04 2.56 2.18 2vvkA1 MET 28 HE3 0.09 -0.01 -0.07 -0.04 2.10 2.07 2vvkA1 ASP 29 H -0.11 0.34 0.22 -0.55 8.40 8.30 2vvkA1 ASP 29 HA -0.19 0.13 0.60 -0.75 4.63 4.41 2vvkA1 ASP 29 HB2 -0.06 0.16 -0.03 -0.04 2.71 2.73 2vvkA1 ASP 29 HB3 -0.06 -0.10 0.21 -0.04 2.70 2.71 2vvkA1 ASN 30 H -0.46 0.23 0.06 -0.55 8.53 7.81 2vvkA1 ASN 30 HA -2.20 0.18 0.84 -0.75 4.76 2.83 2vvkA1 ASN 30 HB2 -2.06 0.06 0.12 -0.04 2.88 0.96 2vvkA1 ASN 30 HB3 -1.35 0.01 -0.02 -0.04 2.79 1.40 2vvkA1 ASN 30 HD21 -0.21 0.00 -0.04 -0.04 7.03 6.74 2vvkA1 ASN 30 HD22 -0.38 0.05 -0.04 -0.04 7.74 7.33 2vvkA1 SER 31 H -0.29 0.02 -0.22 -0.55 8.46 7.42 2vvkA1 SER 31 HA -0.11 0.12 0.26 -0.75 4.49 4.01 2vvkA1 SER 31 HB2 -0.05 0.03 0.04 -0.04 3.95 3.93 2vvkA1 SER 31 HB3 -0.10 -0.02 0.07 -0.04 3.93 3.84 2vvkA1 ASP 32 H 0.00 0.07 -0.12 -0.55 8.40 7.80 2vvkA1 ASP 32 HA 0.09 0.15 0.63 -0.75 4.63 4.75 2vvkA1 ASP 32 HB2 0.10 -0.01 0.11 -0.04 2.71 2.87 2vvkA1 ASP 32 HB3 0.23 0.31 0.16 -0.04 2.70 3.36 2vvkA1 PRO 33 HA 0.20 0.18 0.34 -0.51 4.44 4.65 2vvkA1 PRO 33 HB2 0.05 0.01 0.00 -0.04 2.28 2.30 2vvkA1 PRO 33 HB3 0.08 0.06 0.11 -0.04 2.02 2.22 2vvkA1 PRO 33 HG2 0.08 -0.03 0.07 -0.04 2.03 2.11 2vvkA1 PRO 33 HG3 0.06 0.05 0.09 -0.04 2.03 2.19 2vvkA1 PRO 33 HD2 0.10 0.02 0.24 -0.04 3.68 4.00 2vvkA1 PRO 33 HD3 0.08 0.22 0.24 -0.04 3.65 4.15 2vvkA1 ASN 34 H 0.14 -0.04 -0.29 -0.55 8.53 7.80 2vvkA1 ASN 34 HA -0.20 0.24 1.02 -0.75 4.76 5.06 2vvkA1 ASN 34 HB2 0.25 -0.01 0.01 -0.04 2.88 3.09 2vvkA1 ASN 34 HB3 -0.06 -0.01 0.01 -0.04 2.79 2.69 2vvkA1 ASN 34 HD21 -0.01 0.02 -0.13 -0.04 7.03 6.87 2vvkA1 ASN 34 HD22 -0.08 0.07 -0.10 -0.04 7.74 7.58 2vvkA1 TRP 35 H 0.27 0.06 0.02 -0.55 7.97 7.77 2vvkA1 TRP 35 HA -0.20 0.26 1.03 -0.75 4.62 4.95 2vvkA1 TRP 35 HB2 -0.01 -0.05 0.07 -0.04 3.23 3.20 2vvkA1 TRP 35 HB3 -0.05 0.04 -0.06 -0.04 3.23 3.12 2vvkA1 TRP 35 HD1 -0.03 -0.08 -0.20 -0.04 7.22 6.86 2vvkA1 TRP 35 HE1 -0.03 0.01 -0.09 -0.04 10.20 10.05 2vvkA1 TRP 35 HE3 -0.10 -0.00 -0.30 -0.04 7.59 7.15 2vvkA1 TRP 35 HZ2 -0.01 0.01 -0.06 -0.04 7.44 7.34 2vvkA1 TRP 35 HZ3 0.00 0.08 -0.22 -0.04 7.13 6.95 2vvkA1 TRP 35 HH2 0.12 0.00 -0.06 -0.04 7.19 7.21 2vvkA1 TRP 36 H -0.37 0.68 0.34 -0.55 7.97 8.07 2vvkA1 TRP 36 HA -0.16 0.20 0.96 -0.75 4.62 4.87 2vvkA1 TRP 36 HB2 -1.25 -0.01 -0.03 -0.04 3.23 1.90 2vvkA1 TRP 36 HB3 -0.34 0.05 -0.04 -0.04 3.23 2.86 2vvkA1 TRP 36 HD1 -0.13 -0.04 -0.74 -0.04 7.22 6.27 2vvkA1 TRP 36 HE1 -0.06 0.34 -0.12 -0.04 10.20 10.31 2vvkA1 TRP 36 HE3 0.13 -0.02 -0.12 -0.04 7.59 7.54 2vvkA1 TRP 36 HZ2 -0.03 0.04 -0.02 -0.04 7.44 7.39 2vvkA1 TRP 36 HZ3 0.05 0.01 -0.11 -0.04 7.13 7.03 2vvkA1 TRP 36 HH2 -0.00 -0.00 -0.05 -0.04 7.19 7.10 2vvkA1 LYS 37 H 0.02 0.42 0.37 -0.55 8.42 8.67 2vvkA1 LYS 37 HA 0.19 0.29 0.91 -0.75 4.32 4.96 2vvkA1 LYS 37 HB2 0.06 0.00 0.09 -0.04 1.87 1.98 2vvkA1 LYS 37 HB3 0.03 -0.13 0.15 -0.04 1.79 1.81 2vvkA1 LYS 37 HG2 0.13 0.06 -0.06 -0.04 1.46 1.55 2vvkA1 LYS 37 HG3 0.11 0.01 -0.00 -0.04 1.46 1.53 2vvkA1 LYS 37 HD2 0.04 -0.01 -0.05 -0.04 1.69 1.64 2vvkA1 LYS 37 HD3 0.04 -0.02 -0.13 -0.04 1.68 1.53 2vvkA1 LYS 37 HE2 0.08 0.01 -0.07 -0.04 2.99 2.97 2vvkA1 LYS 37 HE3 0.07 -0.00 -0.05 -0.04 2.99 2.96 2vvkA1 GLY 38 H 0.35 0.70 0.41 -0.55 8.43 9.34 2vvkA1 GLY 38 HA2 0.20 0.13 0.70 -0.51 4.01 4.53 2vvkA1 GLY 38 HA3 0.42 0.02 0.27 -0.51 4.01 4.20 2vvkA1 ALA 39 H 0.15 0.54 0.30 -0.55 8.40 8.84 2vvkA1 ALA 39 HA 0.14 0.29 1.09 -0.75 4.34 5.10 2vvkA1 ALA 39 HB3 0.15 -0.02 0.02 -0.04 1.41 1.53 2vvkA1 CYS 40 H 0.10 0.62 0.27 -0.55 8.50 8.94 2vvkA1 CYS 40 HA -0.03 0.01 0.40 -0.75 4.58 4.21 2vvkA1 CYS 40 HB2 -0.27 0.00 0.22 -0.04 2.97 2.87 2vvkA1 CYS 40 HB3 -0.07 0.16 0.22 -0.04 2.97 3.23 2vvkA1 HIS 41 H -0.22 0.21 0.19 -0.55 8.41 8.05 2vvkA1 HIS 41 HA 0.05 0.05 0.38 -0.75 4.63 4.36 2vvkA1 HIS 41 HB2 0.07 0.16 -0.06 -0.04 3.26 3.40 2vvkA1 HIS 41 HB3 0.05 0.03 0.21 -0.04 3.20 3.44 2vvkA1 HIS 41 HD2 0.13 0.23 -0.08 -0.04 6.97 7.20 2vvkA1 HIS 41 HE1 0.06 0.02 0.04 -0.04 7.75 7.82 2vvkA1 GLY 42 H 0.06 0.01 -0.24 -0.55 8.43 7.72 2vvkA1 GLY 42 HA2 0.05 -0.01 0.25 -0.51 4.01 3.79 2vvkA1 GLY 42 HA3 0.07 0.07 0.36 -0.51 4.01 4.00 2vvkA1 GLN 43 H 0.11 0.41 -0.31 -0.55 8.47 8.13 2vvkA1 GLN 43 HA 0.08 0.16 0.91 -0.75 4.36 4.75 2vvkA1 GLN 43 HB2 0.13 0.05 0.01 -0.04 2.15 2.30 2vvkA1 GLN 43 HB3 0.10 0.01 0.09 -0.04 2.02 2.18 2vvkA1 GLN 43 HG2 0.07 -0.01 -0.03 -0.04 2.40 2.39 2vvkA1 GLN 43 HG3 0.10 0.16 -0.21 -0.04 2.39 2.41 2vvkA1 GLN 43 HE21 0.04 -0.05 0.01 -0.04 6.97 6.93 2vvkA1 GLN 43 HE22 0.05 0.02 0.01 -0.04 7.69 7.73 2vvkA1 THR 44 H 0.09 0.22 0.22 -0.55 8.28 8.26 2vvkA1 THR 44 HA 0.14 0.28 0.92 -0.75 4.39 4.98 2vvkA1 THR 44 HB 0.12 0.05 0.12 -0.04 4.32 4.57 2vvkA1 THR 44 HG23 0.09 -0.02 -0.14 -0.04 1.22 1.11 2vvkA1 GLY 45 H 0.20 0.58 0.37 -0.55 8.43 9.04 2vvkA1 GLY 45 HA2 0.15 0.06 0.46 -0.51 4.01 4.16 2vvkA1 GLY 45 HA3 0.20 0.03 0.20 -0.51 4.01 3.93 2vvkA1 MET 46 H 0.23 0.66 0.47 -0.55 8.47 9.28 2vvkA1 MET 46 HA 0.27 0.38 1.00 -0.75 4.52 5.42 2vvkA1 MET 46 HB2 0.20 -0.04 0.08 -0.04 2.15 2.35 2vvkA1 MET 46 HB3 0.36 -0.01 -0.01 -0.04 2.03 2.33 2vvkA1 MET 46 HG2 0.11 0.04 0.02 -0.04 2.63 2.76 2vvkA1 MET 46 HG3 0.05 -0.02 -0.05 -0.04 2.56 2.50 2vvkA1 MET 46 HE3 0.15 -0.00 -0.31 -0.04 2.10 1.90 2vvkA1 PHE 47 H -0.03 0.62 0.37 -0.55 8.34 8.75 2vvkA1 PHE 47 HA -0.31 0.10 0.64 -0.75 4.62 4.30 2vvkA1 PHE 47 HB2 -0.27 0.06 -0.01 -0.04 3.15 2.89 2vvkA1 PHE 47 HB3 0.18 0.07 -0.26 -0.04 3.06 3.01 2vvkA1 PHE 47 HD2 0.07 0.11 -0.38 -0.04 7.28 7.03 2vvkA1 PHE 47 HE2 0.04 0.01 -0.43 -0.04 7.38 6.95 2vvkA1 PHE 47 HZ 0.34 0.02 -0.25 -0.04 7.32 7.38 2vvkA1 PRO 48 HA -1.40 0.31 0.83 -0.51 4.44 3.67 2vvkA1 PRO 48 HB2 -0.48 -0.08 0.03 -0.04 2.28 1.72 2vvkA1 PRO 48 HB3 -1.21 0.06 0.11 -0.04 2.02 0.94 2vvkA1 PRO 48 HG2 -1.75 0.05 0.07 -0.04 2.03 0.36 2vvkA1 PRO 48 HG3 -1.29 0.05 0.05 -0.04 2.03 0.81 2vvkA1 PRO 48 HD2 -1.44 0.14 0.14 -0.04 3.68 2.48 2vvkA1 PRO 48 HD3 -2.03 0.12 0.15 -0.04 3.65 1.85 2vvkA1 ARG 49 H -0.81 0.54 0.22 -0.55 8.46 7.85 2vvkA1 ARG 49 HA -0.79 0.03 0.32 -0.75 4.34 3.15 2vvkA1 ARG 49 HB2 -1.80 -0.02 -0.10 -0.04 1.90 -0.06 2vvkA1 ARG 49 HB3 -0.70 0.06 0.09 -0.04 1.80 1.21 2vvkA1 ARG 49 HG2 -0.78 -0.01 -0.16 -0.04 1.67 0.68 2vvkA1 ARG 49 HG3 -2.63 -0.04 -0.04 -0.04 1.67 -1.08 2vvkA1 ARG 49 HD2 -0.23 -0.05 -0.04 -0.04 3.22 2.85 2vvkA1 ARG 49 HD3 -0.28 0.08 -0.05 -0.04 3.22 2.93 2vvkA1 ASN 50 H -0.33 0.08 -0.21 -0.55 8.53 7.53 2vvkA1 ASN 50 HA -0.17 0.20 0.35 -0.75 4.76 4.39 2vvkA1 ASN 50 HB2 -0.12 0.02 0.15 -0.04 2.88 2.89 2vvkA1 ASN 50 HB3 -0.16 0.01 0.09 -0.04 2.79 2.68 2vvkA1 ASN 50 HD21 -0.09 -0.02 -0.01 -0.04 7.03 6.87 2vvkA1 ASN 50 HD22 -0.10 0.01 0.02 -0.04 7.74 7.62 2vvkA1 TYR 51 H 0.12 0.43 -0.53 -0.55 8.29 7.75 2vvkA1 TYR 51 HA 0.11 0.12 0.75 -0.75 4.56 4.79 2vvkA1 TYR 51 HB2 0.10 0.22 0.03 -0.04 3.06 3.37 2vvkA1 TYR 51 HB3 0.34 -0.06 0.03 -0.04 2.98 3.25 2vvkA1 TYR 51 HD2 0.02 -0.02 -0.26 -0.04 7.15 6.84 2vvkA1 TYR 51 HE2 -0.01 0.09 0.02 -0.04 6.85 6.91 2vvkA1 VAL 52 H -0.01 0.53 -0.11 -0.55 8.24 8.09 2vvkA1 VAL 52 HA -0.04 0.06 1.07 -0.75 4.13 4.46 2vvkA1 VAL 52 HB -0.13 -0.04 -0.16 -0.04 2.12 1.76 2vvkA1 VAL 52 HG13 -0.21 -0.02 -0.35 -0.04 0.97 0.34 2vvkA1 VAL 52 HG23 -0.03 0.05 -0.17 -0.04 0.95 0.76 2vvkA1 THR 53 H -0.08 0.56 0.31 -0.55 8.28 8.52 2vvkA1 THR 53 HA -0.03 0.17 0.76 -0.75 4.39 4.53 2vvkA1 THR 53 HB -0.04 0.00 -0.15 -0.04 4.32 4.09 2vvkA1 THR 53 HG23 -0.07 0.03 -0.11 -0.04 1.22 1.04 2vvkA1 PRO 54 HA 0.06 0.08 0.69 -0.51 4.44 4.76 2vvkA1 PRO 54 HB2 0.04 0.03 -0.03 -0.04 2.28 2.28 2vvkA1 PRO 54 HB3 0.06 0.05 0.12 -0.04 2.02 2.21 2vvkA1 PRO 54 HG2 0.05 0.03 0.06 -0.04 2.03 2.13 2vvkA1 PRO 54 HG3 0.10 0.05 0.05 -0.04 2.03 2.19 2vvkA1 PRO 54 HD2 0.01 0.09 0.19 -0.04 3.68 3.93 2vvkA1 PRO 54 HD3 0.02 0.15 0.16 -0.04 3.65 3.94 2vvkA1 VAL 55 H 0.08 0.18 0.20 -0.55 8.24 8.15 2vvkA1 VAL 55 HA 0.07 0.01 0.37 -0.75 4.13 3.83 2vvkA1 VAL 55 HB 0.20 -0.01 0.02 -0.04 2.12 2.28 2vvkA1 VAL 55 HG13 0.24 0.03 -0.05 -0.04 0.97 1.15 2vvkA1 VAL 55 HG23 0.07 0.02 -0.01 -0.04 0.95 1.00 2vvkA1 ASN 56 H 0.05 0.04 0.07 -0.55 8.53 8.14 2vvkA1 ASN 56 HA 0.02 0.15 0.06 -0.75 4.76 4.24 2vvkA1 ASN 56 HB2 0.03 -0.02 0.09 -0.04 2.88 2.93 2vvkA1 ASN 56 HB3 0.01 0.01 0.06 -0.04 2.79 2.83 2vvkA1 ASN 56 HD21 -0.03 0.03 0.00 -0.04 7.03 6.99 2vvkA1 ASN 56 HD22 -0.00 -0.02 0.03 -0.04 7.74 7.70