============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 7 0.840 -6.734 12.402 5.217 -99.200 -91.000 TYR 9 0.840 -8.076 8.730 -5.481 -99.200 -91.000 TYR 31 0.840 -9.907 -0.995 -2.616 -99.200 -91.000 PHE 33 1.000 -8.978 2.709 8.250 -99.200 -91.000 PHE 38 1.000 -12.770 10.078 5.479 -99.200 -91.000 PHE 40 1.000 -17.253 11.030 -1.933 -99.200 -91.000 TYR 41 0.840 -13.964 7.575 -0.824 -99.200 -91.000 TRP 48 1.040 -14.622 4.204 -4.269 -99.200 -91.000 TRP6 48 1.020 -13.282 3.374 -2.466 -99.200 -91.000 HIS 54 0.900 -4.861 0.894 -14.134 -99.200 -91.000 PHE 62 1.000 1.752 1.617 -1.917 -99.200 -91.000 TYR 77 0.840 -1.646 -11.961 3.577 -99.200 -91.000 TRP 78 1.040 -1.591 -5.503 -1.778 -99.200 -91.000 TRP6 78 1.020 -0.866 -4.447 -3.803 -99.200 -91.000 TYR 85 0.840 12.332 6.284 5.215 -99.200 -91.000 PHE 88 1.000 16.600 13.329 -0.403 -99.200 -91.000 PHE 93 1.000 19.696 6.285 -1.497 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d5vA15 MET 1 HA -0.00 -0.05 0.14 -0.75 4.52 3.86 1d5vA15 MET 1 HB2 -0.02 -0.01 -0.02 -0.04 2.15 2.06 1d5vA15 MET 1 HB3 -0.00 -0.03 0.09 -0.04 2.03 2.05 1d5vA15 MET 1 HG2 -0.00 -0.00 0.03 -0.04 2.63 2.61 1d5vA15 MET 1 HG3 0.00 -0.01 0.05 -0.04 2.56 2.56 1d5vA15 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1d5vA15 LEU 2 H 0.01 0.08 0.10 -0.55 8.37 8.01 1d5vA15 LEU 2 HA -0.04 0.16 0.81 -0.75 4.35 4.53 1d5vA15 LEU 2 HB2 0.14 -0.02 0.06 -0.04 1.64 1.78 1d5vA15 LEU 2 HB3 0.06 -0.01 0.02 -0.04 1.64 1.67 1d5vA15 LEU 2 HG 0.03 -0.06 -0.06 -0.04 1.64 1.52 1d5vA15 LEU 2 HD13 0.07 -0.01 -0.08 -0.04 0.93 0.86 1d5vA15 LEU 2 HD23 0.03 0.04 -0.12 -0.04 0.89 0.79 1d5vA15 VAL 3 H -0.19 0.21 0.17 -0.55 8.24 7.88 1d5vA15 VAL 3 HA -0.44 0.13 0.82 -0.75 4.13 3.88 1d5vA15 VAL 3 HB -0.25 -0.01 0.06 -0.04 2.12 1.88 1d5vA15 VAL 3 HG13 -0.13 0.02 -0.26 -0.04 0.97 0.57 1d5vA15 VAL 3 HG23 -0.19 0.02 -0.08 -0.04 0.95 0.66 1d5vA15 LYS 4 H -0.59 0.08 0.10 -0.55 8.42 7.45 1d5vA15 LYS 4 HA -0.78 0.06 0.45 -0.75 4.32 3.30 1d5vA15 LYS 4 HB2 -0.37 -0.04 0.05 -0.04 1.87 1.47 1d5vA15 LYS 4 HB3 -0.33 0.12 -0.01 -0.04 1.79 1.54 1d5vA15 LYS 4 HG2 -0.65 0.01 -0.02 -0.04 1.46 0.75 1d5vA15 LYS 4 HG3 -1.20 -0.05 -0.01 -0.04 1.46 0.15 1d5vA15 LYS 4 HD2 -0.09 0.02 -0.02 -0.04 1.69 1.56 1d5vA15 LYS 4 HD3 0.10 -0.02 -0.03 -0.04 1.68 1.69 1d5vA15 LYS 4 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.94 1d5vA15 LYS 4 HE3 -0.17 0.01 0.00 -0.04 2.99 2.78 1d5vA15 PRO 5 HA -0.49 0.14 0.49 -0.51 4.44 4.07 1d5vA15 PRO 5 HB2 -0.93 -0.09 0.04 -0.04 2.28 1.27 1d5vA15 PRO 5 HB3 -0.95 0.07 0.11 -0.04 2.02 1.21 1d5vA15 PRO 5 HG2 -0.29 0.04 0.12 -0.04 2.03 1.86 1d5vA15 PRO 5 HG3 -1.08 0.05 0.09 -0.04 2.03 1.04 1d5vA15 PRO 5 HD2 -0.31 0.06 0.20 -0.04 3.68 3.59 1d5vA15 PRO 5 HD3 -0.78 0.14 0.23 -0.04 3.65 3.20 1d5vA15 PRO 6 HA -0.22 0.04 0.26 -0.51 4.44 4.01 1d5vA15 PRO 6 HB2 -0.29 -0.01 -0.04 -0.04 2.28 1.90 1d5vA15 PRO 6 HB3 -0.14 0.01 0.08 -0.04 2.02 1.92 1d5vA15 PRO 6 HG2 -0.22 0.03 0.07 -0.04 2.03 1.86 1d5vA15 PRO 6 HG3 -0.19 0.05 0.09 -0.04 2.03 1.94 1d5vA15 PRO 6 HD2 -0.51 0.07 0.20 -0.04 3.68 3.40 1d5vA15 PRO 6 HD3 -0.31 0.23 0.22 -0.04 3.65 3.75 1d5vA15 TYR 7 H -0.97 -0.04 -0.80 -0.55 8.29 5.93 1d5vA15 TYR 7 HA -0.03 -0.06 0.39 -0.75 4.56 4.10 1d5vA15 TYR 7 HB2 -0.05 0.05 -0.02 -0.04 3.06 2.99 1d5vA15 TYR 7 HB3 0.00 -0.08 -0.04 -0.04 2.98 2.82 1d5vA15 TYR 7 HD2 0.04 0.01 -0.06 -0.04 7.15 7.10 1d5vA15 TYR 7 HE2 0.18 0.03 -0.03 -0.04 6.85 6.99 1d5vA15 SER 8 H 0.08 0.01 0.21 -0.55 8.46 8.21 1d5vA15 SER 8 HA -0.14 0.25 0.58 -0.75 4.49 4.43 1d5vA15 SER 8 HB2 0.04 -0.01 0.20 -0.04 3.95 4.14 1d5vA15 SER 8 HB3 0.02 0.16 0.16 -0.04 3.93 4.23 1d5vA15 TYR 9 H -0.01 0.20 0.17 -0.55 8.29 8.09 1d5vA15 TYR 9 HA 0.10 0.14 0.41 -0.75 4.56 4.45 1d5vA15 TYR 9 HB2 0.09 -0.03 0.13 -0.04 3.06 3.21 1d5vA15 TYR 9 HB3 0.10 0.05 0.02 -0.04 2.98 3.10 1d5vA15 TYR 9 HD2 0.15 -0.01 0.04 -0.04 7.15 7.29 1d5vA15 TYR 9 HE2 0.25 0.01 -0.01 -0.04 6.85 7.06 1d5vA15 ILE 10 H 0.19 0.07 -0.13 -0.55 8.25 7.82 1d5vA15 ILE 10 HA 0.21 0.14 0.42 -0.75 4.18 4.20 1d5vA15 ILE 10 HB 0.11 -0.05 0.06 -0.04 1.89 1.97 1d5vA15 ILE 10 HG12 0.16 -0.09 0.07 -0.04 1.49 1.58 1d5vA15 ILE 10 HG13 0.11 0.07 0.03 -0.04 1.21 1.37 1d5vA15 ILE 10 HG23 0.13 0.03 -0.07 -0.04 0.93 0.98 1d5vA15 ILE 10 HD13 0.20 0.02 -0.04 -0.04 0.88 1.02 1d5vA15 ALA 11 H 0.10 0.02 -0.28 -0.55 8.40 7.68 1d5vA15 ALA 11 HA 0.07 0.10 0.42 -0.75 4.34 4.17 1d5vA15 ALA 11 HB3 0.07 0.02 0.08 -0.04 1.41 1.54 1d5vA15 LEU 12 H 0.08 0.52 -0.26 -0.55 8.37 8.16 1d5vA15 LEU 12 HA 0.03 0.03 0.34 -0.75 4.35 3.99 1d5vA15 LEU 12 HB2 0.09 0.08 0.10 -0.04 1.64 1.86 1d5vA15 LEU 12 HB3 0.07 -0.01 -0.01 -0.04 1.64 1.65 1d5vA15 LEU 12 HG 0.11 0.07 -0.11 -0.04 1.64 1.67 1d5vA15 LEU 12 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1d5vA15 LEU 12 HD23 0.21 -0.01 -0.03 -0.04 0.89 1.03 1d5vA15 ILE 13 H 0.04 0.33 -0.38 -0.55 8.25 7.68 1d5vA15 ILE 13 HA -0.16 0.02 0.39 -0.75 4.18 3.67 1d5vA15 ILE 13 HB 0.03 0.13 0.14 -0.04 1.89 2.15 1d5vA15 ILE 13 HG12 -0.30 -0.05 -0.01 -0.04 1.49 1.10 1d5vA15 ILE 13 HG13 -0.04 0.15 0.10 -0.04 1.21 1.37 1d5vA15 ILE 13 HG23 -0.71 -0.01 -0.12 -0.04 0.93 0.05 1d5vA15 ILE 13 HD13 -0.12 -0.02 -0.04 -0.04 0.88 0.66 1d5vA15 THR 14 H 0.10 0.44 -0.14 -0.55 8.28 8.13 1d5vA15 THR 14 HA 0.16 0.03 0.39 -0.75 4.39 4.21 1d5vA15 THR 14 HB 0.06 0.02 0.17 -0.04 4.32 4.52 1d5vA15 THR 14 HG23 0.06 -0.01 -0.06 -0.04 1.22 1.17 1d5vA15 MET 15 H -0.02 0.69 -0.13 -0.55 8.47 8.46 1d5vA15 MET 15 HA -0.07 0.03 0.46 -0.75 4.52 4.18 1d5vA15 MET 15 HB2 -0.08 0.07 0.09 -0.04 2.15 2.19 1d5vA15 MET 15 HB3 -0.11 -0.02 -0.03 -0.04 2.03 1.84 1d5vA15 MET 15 HG2 -0.09 -0.02 -0.01 -0.04 2.63 2.47 1d5vA15 MET 15 HG3 -0.08 0.08 0.03 -0.04 2.56 2.55 1d5vA15 MET 15 HE3 -0.46 0.01 -0.19 -0.04 2.10 1.41 1d5vA15 ALA 16 H -0.11 0.51 -0.20 -0.55 8.40 8.06 1d5vA15 ALA 16 HA -0.57 0.00 0.28 -0.75 4.34 3.30 1d5vA15 ALA 16 HB3 -0.18 0.01 0.08 -0.04 1.41 1.28 1d5vA15 ILE 17 H -0.11 0.37 -0.35 -0.55 8.25 7.60 1d5vA15 ILE 17 HA -0.09 0.05 0.37 -0.75 4.18 3.75 1d5vA15 ILE 17 HB -0.00 0.09 0.12 -0.04 1.89 2.06 1d5vA15 ILE 17 HG12 -0.02 -0.02 -0.02 -0.04 1.49 1.39 1d5vA15 ILE 17 HG13 -0.08 0.18 0.09 -0.04 1.21 1.36 1d5vA15 ILE 17 HG23 0.02 0.01 0.01 -0.04 0.93 0.93 1d5vA15 ILE 17 HD13 0.11 -0.05 -0.12 -0.04 0.88 0.78 1d5vA15 GLN 18 H -0.08 0.28 -0.23 -0.55 8.47 7.89 1d5vA15 GLN 18 HA -0.06 -0.01 0.40 -0.75 4.36 3.94 1d5vA15 GLN 18 HB2 -0.08 0.12 0.21 -0.04 2.15 2.35 1d5vA15 GLN 18 HB3 -0.06 -0.07 0.02 -0.04 2.02 1.87 1d5vA15 GLN 18 HG2 -0.03 -0.05 0.05 -0.04 2.40 2.33 1d5vA15 GLN 18 HG3 -0.03 0.18 0.13 -0.04 2.39 2.63 1d5vA15 GLN 18 HE21 -0.00 0.05 -0.08 -0.04 6.97 6.90 1d5vA15 GLN 18 HE22 -0.02 -0.08 -0.06 -0.04 7.69 7.49 1d5vA15 ASN 19 H -0.21 0.59 -0.17 -0.55 8.53 8.20 1d5vA15 ASN 19 HA -0.11 0.07 0.56 -0.75 4.76 4.53 1d5vA15 ASN 19 HB2 -0.17 -0.07 0.12 -0.04 2.88 2.72 1d5vA15 ASN 19 HB3 -0.13 -0.09 0.01 -0.04 2.79 2.54 1d5vA15 ASN 19 HD21 -1.67 -0.17 -0.05 -0.04 7.03 5.10 1d5vA15 ASN 19 HD22 -0.94 -0.01 -0.34 -0.04 7.74 6.40 1d5vA15 ALA 20 H -0.16 0.31 -0.87 -0.55 8.40 7.13 1d5vA15 ALA 20 HA -0.18 -0.04 0.52 -0.75 4.34 3.88 1d5vA15 ALA 20 HB3 -0.12 0.02 0.07 -0.04 1.41 1.34 1d5vA15 PRO 21 HA -0.03 0.03 0.29 -0.51 4.44 4.22 1d5vA15 PRO 21 HB2 -0.03 -0.03 0.04 -0.04 2.28 2.22 1d5vA15 PRO 21 HB3 -0.02 -0.02 0.10 -0.04 2.02 2.04 1d5vA15 PRO 21 HG2 -0.01 -0.04 0.09 -0.04 2.03 2.03 1d5vA15 PRO 21 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 1d5vA15 PRO 21 HD2 -0.06 0.02 0.21 -0.04 3.68 3.80 1d5vA15 PRO 21 HD3 -0.05 0.27 0.27 -0.04 3.65 4.10 1d5vA15 GLU 22 H -0.06 0.08 -0.50 -0.55 8.60 7.58 1d5vA15 GLU 22 HA -0.03 0.13 0.85 -0.75 4.29 4.48 1d5vA15 GLU 22 HB2 -0.07 0.13 0.02 -0.04 2.09 2.13 1d5vA15 GLU 22 HB3 -0.05 -0.14 0.09 -0.04 1.99 1.85 1d5vA15 GLU 22 HG2 -0.03 -0.04 -0.02 -0.04 2.34 2.20 1d5vA15 GLU 22 HG3 -0.03 0.11 -0.11 -0.04 2.34 2.27 1d5vA15 LYS 23 H -0.02 0.06 0.14 -0.55 8.42 8.04 1d5vA15 LYS 23 HA -0.02 0.23 0.42 -0.75 4.32 4.19 1d5vA15 LYS 23 HB2 -0.01 0.02 0.15 -0.04 1.87 1.98 1d5vA15 LYS 23 HB3 0.00 -0.09 0.14 -0.04 1.79 1.80 1d5vA15 LYS 23 HG2 0.02 -0.04 0.02 -0.04 1.46 1.41 1d5vA15 LYS 23 HG3 0.02 0.00 -0.08 -0.04 1.46 1.36 1d5vA15 LYS 23 HD2 -0.00 0.12 0.08 -0.04 1.69 1.84 1d5vA15 LYS 23 HD3 -0.01 0.01 0.04 -0.04 1.68 1.69 1d5vA15 LYS 23 HE2 0.04 -0.14 0.07 -0.04 2.99 2.92 1d5vA15 LYS 23 HE3 0.01 0.01 0.01 -0.04 2.99 2.99 1d5vA15 LYS 24 H -0.03 -0.04 -0.16 -0.55 8.42 7.63 1d5vA15 LYS 24 HA 0.02 0.31 0.79 -0.75 4.32 4.69 1d5vA15 LYS 24 HB2 -0.05 -0.08 0.10 -0.04 1.87 1.80 1d5vA15 LYS 24 HB3 -0.01 0.00 -0.01 -0.04 1.79 1.73 1d5vA15 LYS 24 HG2 0.08 0.11 -0.08 -0.04 1.46 1.53 1d5vA15 LYS 24 HG3 0.04 -0.10 -0.04 -0.04 1.46 1.32 1d5vA15 LYS 24 HD2 0.10 -0.05 -0.01 -0.04 1.69 1.69 1d5vA15 LYS 24 HD3 0.22 0.05 -0.05 -0.04 1.68 1.86 1d5vA15 LYS 24 HE2 0.07 0.05 -0.08 -0.04 2.99 2.98 1d5vA15 LYS 24 HE3 0.05 -0.03 -0.04 -0.04 2.99 2.93 1d5vA15 ILE 25 H 0.01 0.34 0.31 -0.55 8.25 8.36 1d5vA15 ILE 25 HA -0.17 0.11 0.81 -0.75 4.18 4.17 1d5vA15 ILE 25 HB -0.08 0.17 -0.16 -0.04 1.89 1.78 1d5vA15 ILE 25 HG12 -0.04 0.13 -0.06 -0.04 1.49 1.47 1d5vA15 ILE 25 HG13 -0.06 -0.09 0.09 -0.04 1.21 1.11 1d5vA15 ILE 25 HG23 -0.04 0.03 -0.09 -0.04 0.93 0.79 1d5vA15 ILE 25 HD13 -0.08 0.01 -0.20 -0.04 0.88 0.57 1d5vA15 THR 26 H -0.06 0.10 0.12 -0.55 8.28 7.89 1d5vA15 THR 26 HA 0.25 0.33 0.49 -0.75 4.39 4.71 1d5vA15 THR 26 HB 0.14 -0.14 0.06 -0.04 4.32 4.34 1d5vA15 THR 26 HG23 0.11 0.07 -0.08 -0.04 1.22 1.28 1d5vA15 LEU 27 H 0.28 0.31 0.16 -0.55 8.37 8.57 1d5vA15 LEU 27 HA -0.30 0.15 0.39 -0.75 4.35 3.83 1d5vA15 LEU 27 HB2 0.22 0.16 0.15 -0.04 1.64 2.12 1d5vA15 LEU 27 HB3 0.16 -0.12 0.19 -0.04 1.64 1.82 1d5vA15 LEU 27 HG 0.14 -0.03 -0.18 -0.04 1.64 1.52 1d5vA15 LEU 27 HD13 -0.52 0.01 0.02 -0.04 0.93 0.39 1d5vA15 LEU 27 HD23 0.08 0.01 0.02 -0.04 0.89 0.96 1d5vA15 ASN 28 H 0.11 0.08 -0.05 -0.55 8.53 8.11 1d5vA15 ASN 28 HA 0.19 0.08 0.38 -0.75 4.76 4.66 1d5vA15 ASN 28 HB2 0.07 -0.04 0.06 -0.04 2.88 2.93 1d5vA15 ASN 28 HB3 0.06 0.07 -0.01 -0.04 2.79 2.87 1d5vA15 ASN 28 HD21 0.07 -0.04 0.06 -0.04 7.03 7.08 1d5vA15 ASN 28 HD22 0.05 0.05 0.03 -0.04 7.74 7.82 1d5vA15 GLY 29 H 0.06 -0.00 -0.45 -0.55 8.43 7.49 1d5vA15 GLY 29 HA2 0.06 0.05 0.37 -0.51 4.01 3.97 1d5vA15 GLY 29 HA3 0.02 0.04 0.26 -0.51 4.01 3.82 1d5vA15 ILE 30 H -0.05 0.44 -0.28 -0.55 8.25 7.81 1d5vA15 ILE 30 HA -0.06 0.07 0.36 -0.75 4.18 3.79 1d5vA15 ILE 30 HB -0.38 0.12 0.12 -0.04 1.89 1.72 1d5vA15 ILE 30 HG12 -0.19 0.01 -0.07 -0.04 1.49 1.21 1d5vA15 ILE 30 HG13 -0.15 0.07 -0.05 -0.04 1.21 1.05 1d5vA15 ILE 30 HG23 -0.31 -0.02 -0.12 -0.04 0.93 0.45 1d5vA15 ILE 30 HD13 -0.38 -0.01 -0.06 -0.04 0.88 0.39 1d5vA15 TYR 31 H 0.00 0.34 -0.23 -0.55 8.29 7.86 1d5vA15 TYR 31 HA 0.18 0.00 0.39 -0.75 4.56 4.38 1d5vA15 TYR 31 HB2 -0.02 0.16 0.17 -0.04 3.06 3.34 1d5vA15 TYR 31 HB3 0.02 -0.03 -0.00 -0.04 2.98 2.92 1d5vA15 TYR 31 HD2 -0.29 0.04 0.01 -0.04 7.15 6.87 1d5vA15 TYR 31 HE2 -0.35 -0.03 0.01 -0.04 6.85 6.44 1d5vA15 GLN 32 H 0.18 0.41 -0.22 -0.55 8.47 8.30 1d5vA15 GLN 32 HA 0.16 -0.01 0.37 -0.75 4.36 4.14 1d5vA15 GLN 32 HB2 0.11 0.17 0.15 -0.04 2.15 2.54 1d5vA15 GLN 32 HB3 0.09 -0.01 0.01 -0.04 2.02 2.07 1d5vA15 GLN 32 HG2 0.12 0.09 0.05 -0.04 2.40 2.61 1d5vA15 GLN 32 HG3 0.08 -0.04 -0.01 -0.04 2.39 2.38 1d5vA15 GLN 32 HE21 0.07 0.00 -0.03 -0.04 6.97 6.97 1d5vA15 GLN 32 HE22 0.07 -0.02 -0.03 -0.04 7.69 7.66 1d5vA15 PHE 33 H 0.22 0.41 -0.28 -0.55 8.34 8.14 1d5vA15 PHE 33 HA 0.01 0.02 0.39 -0.75 4.62 4.28 1d5vA15 PHE 33 HB2 -0.02 0.03 0.11 -0.04 3.15 3.23 1d5vA15 PHE 33 HB3 -0.02 0.12 0.16 -0.04 3.06 3.27 1d5vA15 PHE 33 HD2 -0.02 -0.01 -0.10 -0.04 7.28 7.11 1d5vA15 PHE 33 HE2 -0.04 -0.01 -0.05 -0.04 7.38 7.24 1d5vA15 PHE 33 HZ -0.06 -0.02 -0.04 -0.04 7.32 7.17 1d5vA15 ILE 34 H 0.23 0.41 -0.14 -0.55 8.25 8.20 1d5vA15 ILE 34 HA 0.05 0.00 0.41 -0.75 4.18 3.89 1d5vA15 ILE 34 HB 0.26 0.10 0.18 -0.04 1.89 2.39 1d5vA15 ILE 34 HG12 0.11 -0.04 0.01 -0.04 1.49 1.53 1d5vA15 ILE 34 HG13 0.20 0.09 0.05 -0.04 1.21 1.50 1d5vA15 ILE 34 HG23 -0.51 -0.02 -0.09 -0.04 0.93 0.27 1d5vA15 ILE 34 HD13 0.11 -0.02 -0.08 -0.04 0.88 0.85 1d5vA15 MET 35 H 0.19 0.53 -0.08 -0.55 8.47 8.56 1d5vA15 MET 35 HA 0.10 0.03 0.43 -0.75 4.52 4.33 1d5vA15 MET 35 HB2 0.17 0.06 0.10 -0.04 2.15 2.44 1d5vA15 MET 35 HB3 0.14 -0.04 -0.05 -0.04 2.03 2.04 1d5vA15 MET 35 HG2 0.34 -0.07 -0.14 -0.04 2.63 2.72 1d5vA15 MET 35 HG3 0.57 0.05 0.02 -0.04 2.56 3.16 1d5vA15 MET 35 HE3 0.23 0.03 -0.19 -0.04 2.10 2.13 1d5vA15 ASP 36 H -0.01 0.59 -0.21 -0.55 8.40 8.22 1d5vA15 ASP 36 HA -0.05 -0.03 0.35 -0.75 4.63 4.15 1d5vA15 ASP 36 HB2 -0.18 0.09 0.15 -0.04 2.71 2.73 1d5vA15 ASP 36 HB3 -0.12 -0.07 -0.01 -0.04 2.70 2.46 1d5vA15 ARG 37 H -0.33 0.56 -0.18 -0.55 8.46 7.95 1d5vA15 ARG 37 HA -0.43 -0.01 0.47 -0.75 4.34 3.61 1d5vA15 ARG 37 HB2 -0.87 -0.00 0.11 -0.04 1.90 1.10 1d5vA15 ARG 37 HB3 -0.43 0.01 0.21 -0.04 1.80 1.55 1d5vA15 ARG 37 HG2 -1.84 -0.03 -0.21 -0.04 1.67 -0.45 1d5vA15 ARG 37 HG3 -0.65 -0.03 0.03 -0.04 1.67 0.99 1d5vA15 ARG 37 HD2 -0.19 -0.06 -0.03 -0.04 3.22 2.90 1d5vA15 ARG 37 HD3 -0.24 0.01 -0.02 -0.04 3.22 2.93 1d5vA15 PHE 38 H -0.03 0.64 0.06 -0.55 8.34 8.45 1d5vA15 PHE 38 HA 0.02 0.19 0.91 -0.75 4.62 4.99 1d5vA15 PHE 38 HB2 0.23 0.05 0.19 -0.04 3.15 3.57 1d5vA15 PHE 38 HB3 0.16 -0.15 0.08 -0.04 3.06 3.10 1d5vA15 PHE 38 HD2 0.04 0.01 0.07 -0.04 7.28 7.35 1d5vA15 PHE 38 HE2 0.11 -0.02 0.00 -0.04 7.38 7.44 1d5vA15 PHE 38 HZ 0.21 -0.04 -0.00 -0.04 7.32 7.45 1d5vA15 PRO 39 HA 0.06 0.21 0.49 -0.51 4.44 4.69 1d5vA15 PRO 39 HB2 0.03 -0.03 0.05 -0.04 2.28 2.30 1d5vA15 PRO 39 HB3 0.03 0.10 0.09 -0.04 2.02 2.19 1d5vA15 PRO 39 HG2 0.08 -0.02 0.00 -0.04 2.03 2.05 1d5vA15 PRO 39 HG3 0.04 0.07 0.07 -0.04 2.03 2.16 1d5vA15 PRO 39 HD2 0.20 0.03 0.25 -0.04 3.68 4.12 1d5vA15 PRO 39 HD3 0.04 0.34 0.19 -0.04 3.65 4.19 1d5vA15 PHE 40 H 0.23 0.14 -0.41 -0.55 8.34 7.75 1d5vA15 PHE 40 HA -0.14 0.07 0.33 -0.75 4.62 4.14 1d5vA15 PHE 40 HB2 -0.19 0.03 -0.05 -0.04 3.15 2.90 1d5vA15 PHE 40 HB3 -0.34 -0.01 -0.02 -0.04 3.06 2.65 1d5vA15 PHE 40 HD2 -1.14 0.00 -0.17 -0.04 7.28 5.93 1d5vA15 PHE 40 HE2 -0.43 0.00 -0.09 -0.04 7.38 6.83 1d5vA15 PHE 40 HZ -0.20 -0.02 -0.07 -0.04 7.32 6.99 1d5vA15 TYR 41 H 0.04 0.24 -0.25 -0.55 8.29 7.76 1d5vA15 TYR 41 HA -0.74 0.09 0.43 -0.75 4.56 3.58 1d5vA15 TYR 41 HB2 -0.39 0.12 -0.01 -0.04 3.06 2.75 1d5vA15 TYR 41 HB3 -1.26 0.00 0.01 -0.04 2.98 1.70 1d5vA15 TYR 41 HD2 -1.25 0.08 -0.00 -0.04 7.15 5.94 1d5vA15 TYR 41 HE2 -0.10 -0.01 -0.01 -0.04 6.85 6.69 1d5vA15 ARG 42 H 0.01 0.18 -0.47 -0.55 8.46 7.63 1d5vA15 ARG 42 HA 0.11 0.01 0.32 -0.75 4.34 4.02 1d5vA15 ARG 42 HB2 0.01 0.20 0.14 -0.04 1.90 2.21 1d5vA15 ARG 42 HB3 0.03 -0.05 -0.00 -0.04 1.80 1.74 1d5vA15 ARG 42 HG2 0.09 -0.08 -0.01 -0.04 1.67 1.63 1d5vA15 ARG 42 HG3 0.07 0.14 0.09 -0.04 1.67 1.93 1d5vA15 ARG 42 HD2 0.03 0.11 -0.08 -0.04 3.22 3.24 1d5vA15 ARG 42 HD3 0.03 -0.02 0.02 -0.04 3.22 3.21 1d5vA15 GLU 43 H -0.13 0.37 -0.33 -0.55 8.60 7.96 1d5vA15 GLU 43 HA -0.04 0.03 0.45 -0.75 4.29 3.98 1d5vA15 GLU 43 HB2 -0.21 0.15 0.08 -0.04 2.09 2.07 1d5vA15 GLU 43 HB3 -0.10 -0.07 0.13 -0.04 1.99 1.91 1d5vA15 GLU 43 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.25 1d5vA15 GLU 43 HG3 -0.05 0.06 0.01 -0.04 2.34 2.32 1d5vA15 ASN 44 H -0.11 0.38 -1.08 -0.55 8.53 7.17 1d5vA15 ASN 44 HA 0.01 0.01 0.75 -0.75 4.76 4.77 1d5vA15 ASN 44 HB2 -0.32 0.04 -0.16 -0.04 2.88 2.40 1d5vA15 ASN 44 HB3 -0.37 -0.03 0.14 -0.04 2.79 2.49 1d5vA15 ASN 44 HD21 -0.04 0.06 0.06 -0.04 7.03 7.08 1d5vA15 ASN 44 HD22 0.05 -0.02 0.05 -0.04 7.74 7.78 1d5vA15 LYS 45 H 0.12 0.10 0.09 -0.55 8.42 8.18 1d5vA15 LYS 45 HA 0.61 0.20 0.79 -0.75 4.32 5.17 1d5vA15 LYS 45 HB2 0.07 -0.04 0.11 -0.04 1.87 1.97 1d5vA15 LYS 45 HB3 0.04 -0.06 0.03 -0.04 1.79 1.76 1d5vA15 LYS 45 HG2 0.22 -0.01 -0.02 -0.04 1.46 1.61 1d5vA15 LYS 45 HG3 0.16 0.17 -0.11 -0.04 1.46 1.65 1d5vA15 LYS 45 HD2 0.07 0.07 0.01 -0.04 1.69 1.81 1d5vA15 LYS 45 HD3 0.05 -0.04 0.01 -0.04 1.68 1.67 1d5vA15 LYS 45 HE2 0.01 -0.06 -0.01 -0.04 2.99 2.89 1d5vA15 LYS 45 HE3 0.06 -0.01 -0.01 -0.04 2.99 2.99 1d5vA15 GLN 46 H 0.08 0.08 0.11 -0.55 8.47 8.20 1d5vA15 GLN 46 HA -0.08 0.06 0.68 -0.75 4.36 4.26 1d5vA15 GLN 46 HB2 0.02 0.04 0.13 -0.04 2.15 2.30 1d5vA15 GLN 46 HB3 -0.01 0.02 0.03 -0.04 2.02 2.01 1d5vA15 GLN 46 HG2 -0.05 0.01 0.01 -0.04 2.40 2.33 1d5vA15 GLN 46 HG3 -0.01 -0.03 -0.00 -0.04 2.39 2.30 1d5vA15 GLN 46 HE21 -0.03 -0.00 -0.00 -0.04 6.97 6.90 1d5vA15 GLN 46 HE22 -0.02 0.03 0.01 -0.04 7.69 7.67 1d5vA15 GLY 47 H -0.07 0.11 0.10 -0.55 8.43 8.03 1d5vA15 GLY 47 HA2 0.01 0.05 0.37 -0.51 4.01 3.93 1d5vA15 GLY 47 HA3 0.10 0.26 0.76 -0.51 4.01 4.62 1d5vA15 TRP 48 H 0.41 0.40 -0.29 -0.55 7.97 7.94 1d5vA15 TRP 48 HA 0.04 0.07 0.45 -0.75 4.62 4.43 1d5vA15 TRP 48 HB2 0.40 0.01 0.02 -0.04 3.23 3.62 1d5vA15 TRP 48 HB3 0.27 0.06 0.04 -0.04 3.23 3.56 1d5vA15 TRP 48 HD1 0.10 -0.03 -0.27 -0.04 7.22 6.98 1d5vA15 TRP 48 HE1 0.11 0.23 0.40 -0.04 10.20 10.90 1d5vA15 TRP 48 HE3 0.17 -0.06 -0.16 -0.04 7.59 7.50 1d5vA15 TRP 48 HZ2 0.13 0.04 -0.04 -0.04 7.44 7.52 1d5vA15 TRP 48 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 1d5vA15 TRP 48 HH2 0.16 0.06 0.03 -0.04 7.19 7.40 1d5vA15 GLN 49 H -1.10 0.26 -0.22 -0.55 8.47 6.87 1d5vA15 GLN 49 HA -1.42 0.09 0.40 -0.75 4.36 2.68 1d5vA15 GLN 49 HB2 -1.24 0.18 0.19 -0.04 2.15 1.24 1d5vA15 GLN 49 HB3 -0.62 -0.09 0.16 -0.04 2.02 1.44 1d5vA15 GLN 49 HG2 -0.82 -0.06 -0.20 -0.04 2.40 1.29 1d5vA15 GLN 49 HG3 -1.45 -0.00 0.05 -0.04 2.39 0.95 1d5vA15 GLN 49 HE21 -0.21 -0.02 -0.01 -0.04 6.97 6.69 1d5vA15 GLN 49 HE22 -0.40 0.15 0.09 -0.04 7.69 7.49 1d5vA15 ASN 50 H -0.32 0.05 -0.19 -0.55 8.53 7.53 1d5vA15 ASN 50 HA -0.19 0.09 0.50 -0.75 4.76 4.41 1d5vA15 ASN 50 HB2 -0.12 -0.01 0.08 -0.04 2.88 2.79 1d5vA15 ASN 50 HB3 -0.10 0.04 0.02 -0.04 2.79 2.72 1d5vA15 ASN 50 HD21 -0.14 0.01 0.02 -0.04 7.03 6.88 1d5vA15 ASN 50 HD22 -0.15 0.04 -0.02 -0.04 7.74 7.58 1d5vA15 SER 51 H -0.11 0.32 -0.32 -0.55 8.46 7.81 1d5vA15 SER 51 HA -0.01 0.02 0.39 -0.75 4.49 4.13 1d5vA15 SER 51 HB2 -0.08 0.07 0.20 -0.04 3.95 4.10 1d5vA15 SER 51 HB3 -0.17 -0.05 0.03 -0.04 3.93 3.69 1d5vA15 ILE 52 H -0.03 0.48 -0.26 -0.55 8.25 7.89 1d5vA15 ILE 52 HA -0.02 0.03 0.46 -0.75 4.18 3.90 1d5vA15 ILE 52 HB 0.20 0.12 0.14 -0.04 1.89 2.31 1d5vA15 ILE 52 HG12 0.17 -0.08 0.02 -0.04 1.49 1.55 1d5vA15 ILE 52 HG13 0.22 0.16 0.08 -0.04 1.21 1.63 1d5vA15 ILE 52 HG23 -0.18 -0.00 -0.11 -0.04 0.93 0.59 1d5vA15 ILE 52 HD13 0.34 0.00 -0.01 -0.04 0.88 1.17 1d5vA15 ARG 53 H 0.03 0.34 -0.14 -0.55 8.46 8.13 1d5vA15 ARG 53 HA -0.06 0.04 0.41 -0.75 4.34 3.98 1d5vA15 ARG 53 HB2 -0.02 0.05 0.18 -0.04 1.90 2.06 1d5vA15 ARG 53 HB3 0.01 -0.02 0.04 -0.04 1.80 1.80 1d5vA15 ARG 53 HG2 0.11 -0.03 0.04 -0.04 1.67 1.75 1d5vA15 ARG 53 HG3 -0.13 0.27 0.15 -0.04 1.67 1.92 1d5vA15 ARG 53 HD2 -0.12 -0.01 0.00 -0.04 3.22 3.05 1d5vA15 ARG 53 HD3 -0.03 -0.03 0.00 -0.04 3.22 3.12 1d5vA15 HIS 54 H 0.08 0.67 -0.12 -0.55 8.41 8.49 1d5vA15 HIS 54 HA 0.02 0.01 0.40 -0.75 4.63 4.30 1d5vA15 HIS 54 HB2 -0.02 -0.01 0.10 -0.04 3.26 3.29 1d5vA15 HIS 54 HB3 -0.03 0.08 0.12 -0.04 3.20 3.34 1d5vA15 HIS 54 HD2 -0.00 0.00 -0.09 -0.04 6.97 6.84 1d5vA15 HIS 54 HE1 0.02 0.00 -0.00 -0.04 7.75 7.72 1d5vA15 ASN 55 H 0.04 0.47 -0.32 -0.55 8.53 8.17 1d5vA15 ASN 55 HA -0.04 -0.02 0.43 -0.75 4.76 4.37 1d5vA15 ASN 55 HB2 0.00 0.12 0.22 -0.04 2.88 3.18 1d5vA15 ASN 55 HB3 0.05 -0.10 0.02 -0.04 2.79 2.72 1d5vA15 ASN 55 HD21 -0.06 -0.09 -0.08 -0.04 7.03 6.75 1d5vA15 ASN 55 HD22 -0.16 -0.08 -0.08 -0.04 7.74 7.38 1d5vA15 LEU 56 H -0.04 0.64 -0.17 -0.55 8.37 8.25 1d5vA15 LEU 56 HA 0.10 -0.03 0.41 -0.75 4.35 4.07 1d5vA15 LEU 56 HB2 -0.16 0.12 0.24 -0.04 1.64 1.80 1d5vA15 LEU 56 HB3 -0.28 -0.02 -0.01 -0.04 1.64 1.29 1d5vA15 LEU 56 HG -0.29 0.07 0.03 -0.04 1.64 1.41 1d5vA15 LEU 56 HD13 -0.87 -0.03 -0.07 -0.04 0.93 -0.09 1d5vA15 LEU 56 HD23 -0.65 -0.01 -0.01 -0.04 0.89 0.17 1d5vA15 SER 57 H 0.05 0.44 -0.14 -0.55 8.46 8.26 1d5vA15 SER 57 HA 0.18 0.03 0.38 -0.75 4.49 4.33 1d5vA15 SER 57 HB2 -0.04 0.07 0.15 -0.04 3.95 4.09 1d5vA15 SER 57 HB3 0.04 -0.05 0.02 -0.04 3.93 3.90 1d5vA15 LEU 58 H -0.10 0.39 -0.21 -0.55 8.37 7.90 1d5vA15 LEU 58 HA -0.03 -0.01 0.44 -0.75 4.35 4.00 1d5vA15 LEU 58 HB2 -0.09 0.06 0.17 -0.04 1.64 1.74 1d5vA15 LEU 58 HB3 -0.04 -0.10 0.03 -0.04 1.64 1.49 1d5vA15 LEU 58 HG -0.38 0.04 0.05 -0.04 1.64 1.30 1d5vA15 LEU 58 HD13 -0.25 -0.02 -0.05 -0.04 0.93 0.57 1d5vA15 LEU 58 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.80 1d5vA15 ASN 59 H 0.08 0.69 -0.12 -0.55 8.53 8.64 1d5vA15 ASN 59 HA 0.07 -0.12 0.53 -0.75 4.76 4.48 1d5vA15 ASN 59 HB2 0.32 0.14 0.24 -0.04 2.88 3.54 1d5vA15 ASN 59 HB3 0.21 -0.20 0.06 -0.04 2.79 2.82 1d5vA15 ASN 59 HD21 0.06 -0.03 0.05 -0.04 7.03 7.07 1d5vA15 ASN 59 HD22 0.09 -0.07 0.00 -0.04 7.74 7.72 1d5vA15 GLU 60 H 0.04 0.08 0.28 -0.55 8.60 8.45 1d5vA15 GLU 60 HA 0.07 0.26 0.65 -0.75 4.29 4.51 1d5vA15 GLU 60 HB2 0.01 -0.09 0.11 -0.04 2.09 2.08 1d5vA15 GLU 60 HB3 0.02 -0.02 0.11 -0.04 1.99 2.05 1d5vA15 GLU 60 HG2 0.03 0.03 0.02 -0.04 2.34 2.39 1d5vA15 GLU 60 HG3 0.03 0.21 0.05 -0.04 2.34 2.59 1d5vA15 CYS 61 H -0.04 -0.05 -0.09 -0.55 8.50 7.77 1d5vA15 CYS 61 HA -0.10 0.04 0.38 -0.75 4.58 4.15 1d5vA15 CYS 61 HB2 -0.48 -0.05 0.07 -0.04 2.97 2.46 1d5vA15 CYS 61 HB3 -0.38 0.03 0.03 -0.04 2.97 2.61 1d5vA15 PHE 62 H -0.00 0.04 -0.34 -0.55 8.34 7.48 1d5vA15 PHE 62 HA 0.12 0.08 0.53 -0.75 4.62 4.60 1d5vA15 PHE 62 HB2 0.34 0.12 0.00 -0.04 3.15 3.57 1d5vA15 PHE 62 HB3 0.44 0.01 -0.03 -0.04 3.06 3.45 1d5vA15 PHE 62 HD2 0.13 0.14 -0.01 -0.04 7.28 7.50 1d5vA15 PHE 62 HE2 0.04 -0.03 -0.07 -0.04 7.38 7.28 1d5vA15 PHE 62 HZ 0.02 0.00 -0.03 -0.04 7.32 7.27 1d5vA15 VAL 63 H 0.24 0.30 0.12 -0.55 8.24 8.35 1d5vA15 VAL 63 HA 0.02 0.15 0.84 -0.75 4.13 4.39 1d5vA15 VAL 63 HB 0.04 0.00 0.01 -0.04 2.12 2.14 1d5vA15 VAL 63 HG13 -0.02 0.00 -0.11 -0.04 0.97 0.80 1d5vA15 VAL 63 HG23 0.03 0.01 -0.12 -0.04 0.95 0.83 1d5vA15 LYS 64 H -0.15 0.15 0.12 -0.55 8.42 7.98 1d5vA15 LYS 64 HA -0.77 0.11 0.59 -0.75 4.32 3.49 1d5vA15 LYS 64 HB2 -0.27 -0.04 0.07 -0.04 1.87 1.59 1d5vA15 LYS 64 HB3 -0.57 -0.01 0.02 -0.04 1.79 1.18 1d5vA15 LYS 64 HG2 -0.39 0.03 -0.05 -0.04 1.46 1.01 1d5vA15 LYS 64 HG3 -0.20 0.01 0.04 -0.04 1.46 1.27 1d5vA15 LYS 64 HD2 -1.47 -0.01 -0.04 -0.04 1.69 0.12 1d5vA15 LYS 64 HD3 -0.26 0.08 -0.08 -0.04 1.68 1.38 1d5vA15 LYS 64 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.82 1d5vA15 LYS 64 HE3 -0.05 0.03 -0.01 -0.04 2.99 2.92 1d5vA15 VAL 65 H -0.40 0.53 0.26 -0.55 8.24 8.08 1d5vA15 VAL 65 HA -0.13 0.14 0.82 -0.75 4.13 4.20 1d5vA15 VAL 65 HB -0.03 0.02 -0.07 -0.04 2.12 2.00 1d5vA15 VAL 65 HG13 -0.04 -0.00 -0.24 -0.04 0.97 0.65 1d5vA15 VAL 65 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.68 1d5vA15 PRO 66 HA -0.22 0.05 0.51 -0.51 4.44 4.26 1d5vA15 PRO 66 HB2 -0.15 -0.03 0.20 -0.04 2.28 2.26 1d5vA15 PRO 66 HB3 -0.13 0.02 0.10 -0.04 2.02 1.97 1d5vA15 PRO 66 HG2 -0.11 0.03 -0.08 -0.04 2.03 1.83 1d5vA15 PRO 66 HG3 -0.09 0.03 0.04 -0.04 2.03 1.97 1d5vA15 PRO 66 HD2 -0.09 0.10 0.13 -0.04 3.68 3.78 1d5vA15 PRO 66 HD3 -0.11 0.16 0.12 -0.04 3.65 3.79 1d5vA15 ARG 67 H -0.26 0.19 0.16 -0.55 8.46 8.00 1d5vA15 ARG 67 HA -0.45 0.15 0.72 -0.75 4.34 4.00 1d5vA15 ARG 67 HB2 -0.41 -0.04 0.11 -0.04 1.90 1.51 1d5vA15 ARG 67 HB3 -1.65 0.04 -0.13 -0.04 1.80 0.01 1d5vA15 ARG 67 HG2 -0.28 -0.16 -0.00 -0.04 1.67 1.19 1d5vA15 ARG 67 HG3 -0.17 0.19 -0.28 -0.04 1.67 1.37 1d5vA15 ARG 67 HD2 -0.03 0.15 0.04 -0.04 3.22 3.34 1d5vA15 ARG 67 HD3 -0.15 0.07 -0.09 -0.04 3.22 3.01 1d5vA15 ASP 68 H -0.06 0.13 0.11 -0.55 8.40 8.03 1d5vA15 ASP 68 HA -0.04 0.06 0.42 -0.75 4.63 4.31 1d5vA15 ASP 68 HB2 0.01 0.05 0.11 -0.04 2.71 2.84 1d5vA15 ASP 68 HB3 -0.00 -0.10 0.07 -0.04 2.70 2.63 1d5vA15 ASP 69 H -0.03 0.14 0.19 -0.55 8.40 8.16 1d5vA15 ASP 69 HA -0.03 0.15 0.39 -0.75 4.63 4.38 1d5vA15 ASP 69 HB2 -0.02 -0.03 0.10 -0.04 2.71 2.72 1d5vA15 ASP 69 HB3 -0.02 0.03 0.07 -0.04 2.70 2.74 1d5vA15 LYS 70 H -0.01 -0.01 -0.32 -0.55 8.42 7.53 1d5vA15 LYS 70 HA -0.00 0.10 0.41 -0.75 4.32 4.07 1d5vA15 LYS 70 HB2 0.01 -0.04 -0.01 -0.04 1.87 1.79 1d5vA15 LYS 70 HB3 0.01 0.04 0.07 -0.04 1.79 1.87 1d5vA15 LYS 70 HG2 0.00 0.05 0.02 -0.04 1.46 1.48 1d5vA15 LYS 70 HG3 -0.00 -0.09 0.01 -0.04 1.46 1.33 1d5vA15 LYS 70 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1d5vA15 LYS 70 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 1d5vA15 LYS 70 HE2 -0.00 -0.02 0.00 -0.04 2.99 2.92 1d5vA15 LYS 70 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1d5vA15 LYS 71 H -0.00 0.24 -0.82 -0.55 8.42 7.28 1d5vA15 LYS 71 HA 0.02 0.19 0.80 -0.75 4.32 4.58 1d5vA15 LYS 71 HB2 0.05 -0.03 0.12 -0.04 1.87 1.96 1d5vA15 LYS 71 HB3 0.06 0.02 0.06 -0.04 1.79 1.88 1d5vA15 LYS 71 HG2 0.03 0.18 -0.33 -0.04 1.46 1.30 1d5vA15 LYS 71 HG3 0.03 -0.16 -0.28 -0.04 1.46 1.02 1d5vA15 LYS 71 HD2 0.05 0.04 -0.03 -0.04 1.69 1.70 1d5vA15 LYS 71 HD3 0.04 -0.02 -0.06 -0.04 1.68 1.60 1d5vA15 LYS 71 HE2 0.09 -0.09 -0.00 -0.04 2.99 2.95 1d5vA15 LYS 71 HE3 0.14 0.03 0.00 -0.04 2.99 3.11 1d5vA15 PRO 72 HA -0.01 0.11 0.54 -0.51 4.44 4.57 1d5vA15 PRO 72 HB2 0.00 -0.06 0.09 -0.04 2.28 2.27 1d5vA15 PRO 72 HB3 -0.01 0.06 0.08 -0.04 2.02 2.12 1d5vA15 PRO 72 HG2 0.01 -0.00 -0.08 -0.04 2.03 1.92 1d5vA15 PRO 72 HG3 0.00 0.05 0.01 -0.04 2.03 2.05 1d5vA15 PRO 72 HD2 0.01 0.10 0.03 -0.04 3.68 3.78 1d5vA15 PRO 72 HD3 0.00 0.22 -0.43 -0.04 3.65 3.40 1d5vA15 GLY 73 H 0.01 0.14 0.15 -0.55 8.43 8.18 1d5vA15 GLY 73 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 1d5vA15 GLY 73 HA3 0.02 0.13 0.53 -0.51 4.01 4.18 1d5vA15 LYS 74 H 0.03 0.06 -0.21 -0.55 8.42 7.75 1d5vA15 LYS 74 HA 0.08 0.11 0.83 -0.75 4.32 4.58 1d5vA15 LYS 74 HB2 0.10 0.11 -0.03 -0.04 1.87 2.01 1d5vA15 LYS 74 HB3 0.19 -0.07 0.02 -0.04 1.79 1.90 1d5vA15 LYS 74 HG2 0.08 -0.03 -0.11 -0.04 1.46 1.36 1d5vA15 LYS 74 HG3 0.07 0.12 -0.51 -0.04 1.46 1.09 1d5vA15 LYS 74 HD2 0.13 0.11 -0.08 -0.04 1.69 1.82 1d5vA15 LYS 74 HD3 0.16 -0.07 -0.05 -0.04 1.68 1.67 1d5vA15 LYS 74 HE2 0.07 -0.02 -0.05 -0.04 2.99 2.95 1d5vA15 LYS 74 HE3 0.06 -0.05 -0.05 -0.04 2.99 2.91 1d5vA15 GLY 75 H 0.13 0.03 0.11 -0.55 8.43 8.14 1d5vA15 GLY 75 HA2 0.09 0.12 0.46 -0.51 4.01 4.17 1d5vA15 GLY 75 HA3 0.15 -0.10 0.39 -0.51 4.01 3.93 1d5vA15 SER 76 H 0.18 0.04 0.18 -0.55 8.46 8.31 1d5vA15 SER 76 HA -0.04 0.09 0.58 -0.75 4.49 4.37 1d5vA15 SER 76 HB2 -0.01 -0.06 0.11 -0.04 3.95 3.95 1d5vA15 SER 76 HB3 0.01 -0.04 0.08 -0.04 3.93 3.95 1d5vA15 TYR 77 H -0.05 0.25 0.26 -0.55 8.29 8.20 1d5vA15 TYR 77 HA 0.18 0.10 0.51 -0.75 4.56 4.59 1d5vA15 TYR 77 HB2 -0.03 0.20 0.04 -0.04 3.06 3.23 1d5vA15 TYR 77 HB3 0.04 -0.06 0.02 -0.04 2.98 2.94 1d5vA15 TYR 77 HD2 0.04 -0.05 -0.27 -0.04 7.15 6.84 1d5vA15 TYR 77 HE2 0.02 -0.05 -0.06 -0.04 6.85 6.73 1d5vA15 TRP 78 H 0.34 0.32 0.34 -0.55 7.97 8.42 1d5vA15 TRP 78 HA 0.05 0.18 0.92 -0.75 4.62 5.02 1d5vA15 TRP 78 HB2 -0.06 -0.00 0.04 -0.04 3.23 3.17 1d5vA15 TRP 78 HB3 -0.07 0.02 0.02 -0.04 3.23 3.16 1d5vA15 TRP 78 HD1 0.04 0.05 -0.18 -0.04 7.22 7.09 1d5vA15 TRP 78 HE1 0.03 -0.13 -0.01 -0.04 10.20 10.04 1d5vA15 TRP 78 HE3 -0.06 0.02 -0.09 -0.04 7.59 7.41 1d5vA15 TRP 78 HZ2 0.01 -0.08 -0.03 -0.04 7.44 7.30 1d5vA15 TRP 78 HZ3 0.05 0.15 -0.12 -0.04 7.13 7.18 1d5vA15 TRP 78 HH2 0.01 0.02 -0.17 -0.04 7.19 7.01 1d5vA15 THR 79 H 0.24 0.34 0.25 -0.55 8.28 8.55 1d5vA15 THR 79 HA 0.14 0.18 0.72 -0.75 4.39 4.67 1d5vA15 THR 79 HB 0.09 -0.02 -0.25 -0.04 4.32 4.10 1d5vA15 THR 79 HG23 0.07 0.10 -0.12 -0.04 1.22 1.22 1d5vA15 LEU 80 H 0.11 0.11 0.15 -0.55 8.37 8.19 1d5vA15 LEU 80 HA 0.23 0.04 0.58 -0.75 4.35 4.44 1d5vA15 LEU 80 HB2 0.08 -0.00 0.11 -0.04 1.64 1.79 1d5vA15 LEU 80 HB3 0.09 0.04 0.12 -0.04 1.64 1.85 1d5vA15 LEU 80 HG 0.11 -0.02 0.04 -0.04 1.64 1.73 1d5vA15 LEU 80 HD13 0.04 0.00 0.03 -0.04 0.93 0.96 1d5vA15 LEU 80 HD23 0.19 -0.00 0.02 -0.04 0.89 1.06 1d5vA15 ASP 81 H 0.05 0.04 0.15 -0.55 8.40 8.09 1d5vA15 ASP 81 HA 0.05 0.08 0.42 -0.75 4.63 4.42 1d5vA15 ASP 81 HB2 0.01 -0.12 0.01 -0.04 2.71 2.57 1d5vA15 ASP 81 HB3 -0.02 0.35 0.19 -0.04 2.70 3.17 1d5vA15 PRO 82 HA 0.05 0.15 0.31 -0.51 4.44 4.45 1d5vA15 PRO 82 HB2 0.04 -0.13 0.20 -0.04 2.28 2.36 1d5vA15 PRO 82 HB3 0.03 0.08 0.17 -0.04 2.02 2.26 1d5vA15 PRO 82 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1d5vA15 PRO 82 HG3 0.02 0.09 0.09 -0.04 2.03 2.20 1d5vA15 PRO 82 HD2 0.02 0.06 0.11 -0.04 3.68 3.84 1d5vA15 PRO 82 HD3 0.03 0.20 0.20 -0.04 3.65 4.04 1d5vA15 ASP 83 H 0.07 0.18 0.12 -0.55 8.40 8.23 1d5vA15 ASP 83 HA 0.30 0.14 0.46 -0.75 4.63 4.79 1d5vA15 ASP 83 HB2 0.21 0.00 0.16 -0.04 2.71 3.04 1d5vA15 ASP 83 HB3 0.11 0.02 0.13 -0.04 2.70 2.93 1d5vA15 SER 84 H 0.06 0.00 -0.99 -0.55 8.46 6.99 1d5vA15 SER 84 HA -0.12 0.04 0.42 -0.75 4.49 4.08 1d5vA15 SER 84 HB2 0.00 0.06 -0.03 -0.04 3.95 3.94 1d5vA15 SER 84 HB3 -0.02 0.00 0.05 -0.04 3.93 3.93 1d5vA15 TYR 85 H -0.03 0.32 -0.93 -0.55 8.29 7.09 1d5vA15 TYR 85 HA -0.04 0.08 0.35 -0.75 4.56 4.19 1d5vA15 TYR 85 HB2 -0.03 -0.01 -0.03 -0.04 3.06 2.95 1d5vA15 TYR 85 HB3 -0.01 0.11 0.05 -0.04 2.98 3.08 1d5vA15 TYR 85 HD2 -0.03 0.02 -0.06 -0.04 7.15 7.05 1d5vA15 TYR 85 HE2 -0.02 -0.02 0.05 -0.04 6.85 6.83 1d5vA15 ASN 86 H -1.20 0.09 -0.08 -0.55 8.53 6.79 1d5vA15 ASN 86 HA -0.18 0.22 0.74 -0.75 4.76 4.78 1d5vA15 ASN 86 HB2 -0.14 0.00 0.15 -0.04 2.88 2.85 1d5vA15 ASN 86 HB3 0.06 0.01 -0.14 -0.04 2.79 2.68 1d5vA15 ASN 86 HD21 0.09 0.01 -0.03 -0.04 7.03 7.05 1d5vA15 ASN 86 HD22 0.23 -0.01 -0.05 -0.04 7.74 7.86 1d5vA15 MET 87 H -0.49 0.01 -0.25 -0.55 8.47 7.20 1d5vA15 MET 87 HA -0.52 0.03 0.28 -0.75 4.52 3.57 1d5vA15 MET 87 HB2 -0.36 -0.01 -0.03 -0.04 2.15 1.71 1d5vA15 MET 87 HB3 -0.16 0.05 0.06 -0.04 2.03 1.93 1d5vA15 MET 87 HG2 0.02 -0.00 -0.12 -0.04 2.63 2.49 1d5vA15 MET 87 HG3 -0.20 0.01 -0.16 -0.04 2.56 2.16 1d5vA15 MET 87 HE3 -0.09 0.03 -0.15 -0.04 2.10 1.85 1d5vA15 PHE 88 H -0.41 0.09 0.07 -0.55 8.34 7.54 1d5vA15 PHE 88 HA -0.16 0.16 0.69 -0.75 4.62 4.55 1d5vA15 PHE 88 HB2 -0.35 -0.06 0.16 -0.04 3.15 2.85 1d5vA15 PHE 88 HB3 -0.16 0.06 0.01 -0.04 3.06 2.92 1d5vA15 PHE 88 HD2 -0.21 -0.01 0.03 -0.04 7.28 7.05 1d5vA15 PHE 88 HE2 -0.08 -0.01 -0.01 -0.04 7.38 7.24 1d5vA15 PHE 88 HZ -0.05 -0.01 -0.02 -0.04 7.32 7.20 1d5vA15 GLU 89 H -0.06 0.23 0.06 -0.55 8.60 8.30 1d5vA15 GLU 89 HA -0.01 -0.05 0.27 -0.75 4.29 3.75 1d5vA15 GLU 89 HB2 -0.00 0.03 -0.03 -0.04 2.09 2.05 1d5vA15 GLU 89 HB3 -0.03 0.03 0.05 -0.04 1.99 2.01 1d5vA15 GLU 89 HG2 -0.02 0.01 0.14 -0.04 2.34 2.43 1d5vA15 GLU 89 HG3 0.01 -0.01 0.05 -0.04 2.34 2.35 1d5vA15 ASN 90 H 0.04 0.10 0.10 -0.55 8.53 8.23 1d5vA15 ASN 90 HA 0.02 0.16 0.55 -0.75 4.76 4.73 1d5vA15 ASN 90 HB2 0.03 -0.09 0.13 -0.04 2.88 2.91 1d5vA15 ASN 90 HB3 0.01 0.20 -0.29 -0.04 2.79 2.68 1d5vA15 ASN 90 HD21 0.09 0.03 -0.03 -0.04 7.03 7.07 1d5vA15 ASN 90 HD22 0.22 0.18 -0.19 -0.04 7.74 7.91 1d5vA15 GLY 91 H 0.04 0.15 0.10 -0.55 8.43 8.17 1d5vA15 GLY 91 HA2 0.03 0.08 0.41 -0.51 4.01 4.01 1d5vA15 GLY 91 HA3 0.03 0.02 0.36 -0.51 4.01 3.90 1d5vA15 SER 92 H 0.07 0.11 -0.18 -0.55 8.46 7.91 1d5vA15 SER 92 HA 0.06 0.10 0.56 -0.75 4.49 4.45 1d5vA15 SER 92 HB2 0.02 -0.02 0.05 -0.04 3.95 3.96 1d5vA15 SER 92 HB3 0.03 0.09 -0.30 -0.04 3.93 3.71 1d5vA15 PHE 93 H 0.14 0.19 0.05 -0.55 8.34 8.17 1d5vA15 PHE 93 HA 0.00 0.23 0.81 -0.75 4.62 4.90 1d5vA15 PHE 93 HB2 0.02 0.02 -0.12 -0.04 3.15 3.02 1d5vA15 PHE 93 HB3 -0.01 0.01 -0.07 -0.04 3.06 2.95 1d5vA15 PHE 93 HD2 -0.01 0.01 -0.00 -0.04 7.28 7.24 1d5vA15 PHE 93 HE2 0.00 0.01 0.02 -0.04 7.38 7.37 1d5vA15 PHE 93 HZ 0.04 0.01 0.02 -0.04 7.32 7.35 1d5vA15 LEU 94 H 0.02 0.02 -0.07 -0.55 8.37 7.79 1d5vA15 LEU 94 HA -0.03 0.10 0.22 -0.75 4.35 3.88 1d5vA15 LEU 94 HB2 0.00 0.02 0.07 -0.04 1.64 1.69 1d5vA15 LEU 94 HB3 -0.02 0.02 0.05 -0.04 1.64 1.64 1d5vA15 LEU 94 HG -0.04 0.01 0.03 -0.04 1.64 1.61 1d5vA15 LEU 94 HD13 -0.01 0.01 0.03 -0.04 0.93 0.92 1d5vA15 LEU 94 HD23 -0.01 0.01 0.02 -0.04 0.89 0.87