============================================================================= 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 8 1.000 5.431 -1.579 5.460 -99.200 -91.000 PHE 12 1.000 -0.016 -8.143 -0.927 -99.200 -91.000 PHE 25 1.000 -3.484 -0.439 -2.717 -99.200 -91.000 PHE 28 1.000 -7.960 2.105 -1.682 -99.200 -91.000 PHE 40 1.000 8.520 -6.765 2.004 -99.200 -91.000 PHE 42 1.000 7.749 -1.220 0.011 -99.200 -91.000 PHE 45 1.000 -3.082 6.783 -2.801 -99.200 -91.000 HIS 59 0.900 -3.090 0.732 8.634 -99.200 -91.000 PHE 63 1.000 -5.419 -9.504 -0.592 -99.200 -91.000 TYR 72 0.840 0.164 9.292 7.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvoA16 GLU 28 H 0.01 0.18 0.15 -0.55 8.60 8.39 2jvoA16 GLU 28 HA 0.01 -0.05 0.13 -0.75 4.29 3.63 2jvoA16 GLU 28 HB2 -0.02 -0.07 0.14 -0.04 2.09 2.10 2jvoA16 GLU 28 HB3 -0.01 -0.01 0.06 -0.04 1.99 2.00 2jvoA16 GLU 28 HG2 -0.01 0.04 -0.13 -0.04 2.34 2.19 2jvoA16 GLU 28 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 2jvoA16 LEU 29 H -0.02 0.25 0.15 -0.55 8.37 8.21 2jvoA16 LEU 29 HA 0.02 0.19 0.53 -0.75 4.35 4.34 2jvoA16 LEU 29 HB2 0.10 0.06 -0.25 -0.04 1.64 1.51 2jvoA16 LEU 29 HB3 0.15 -0.09 -0.00 -0.04 1.64 1.65 2jvoA16 LEU 29 HG 0.20 -0.00 0.11 -0.04 1.64 1.91 2jvoA16 LEU 29 HD13 0.05 0.03 0.00 -0.04 0.93 0.96 2jvoA16 LEU 29 HD23 0.17 -0.02 -0.08 -0.04 0.89 0.92 2jvoA16 SER 30 H 0.05 0.41 0.21 -0.55 8.46 8.58 2jvoA16 SER 30 HA -0.03 0.12 0.24 -0.75 4.49 4.07 2jvoA16 SER 30 HB2 0.08 -0.18 0.06 -0.04 3.95 3.86 2jvoA16 SER 30 HB3 0.02 0.01 0.06 -0.04 3.93 3.98 2jvoA16 ASN 31 H -0.33 0.05 -0.32 -0.55 8.53 7.38 2jvoA16 ASN 31 HA -1.88 -0.00 0.26 -0.75 4.76 2.39 2jvoA16 ASN 31 HB2 -0.19 0.10 0.11 -0.04 2.88 2.84 2jvoA16 ASN 31 HB3 -0.41 -0.05 0.15 -0.04 2.79 2.44 2jvoA16 ASN 31 HD21 -0.11 0.12 -0.20 -0.04 7.03 6.79 2jvoA16 ASN 31 HD22 -0.11 0.01 -0.07 -0.04 7.74 7.53 2jvoA16 THR 32 H 0.05 -0.01 -0.62 -0.55 8.28 7.16 2jvoA16 THR 32 HA 0.25 0.10 0.74 -0.75 4.39 4.72 2jvoA16 THR 32 HB 0.15 -0.00 0.16 -0.04 4.32 4.58 2jvoA16 THR 32 HG23 0.05 0.06 -0.40 -0.04 1.22 0.89 2jvoA16 ARG 33 H 0.27 0.33 0.21 -0.55 8.46 8.71 2jvoA16 ARG 33 HA 0.04 0.25 1.00 -0.75 4.34 4.87 2jvoA16 ARG 33 HB2 0.13 -0.12 -0.39 -0.04 1.90 1.48 2jvoA16 ARG 33 HB3 0.14 0.08 -0.24 -0.04 1.80 1.74 2jvoA16 ARG 33 HG2 0.05 0.11 -0.12 -0.04 1.67 1.67 2jvoA16 ARG 33 HG3 0.06 -0.08 -0.47 -0.04 1.67 1.14 2jvoA16 ARG 33 HD2 0.04 -0.01 -0.11 -0.04 3.22 3.09 2jvoA16 ARG 33 HD3 0.04 0.04 -0.10 -0.04 3.22 3.15 2jvoA16 LEU 34 H 0.05 0.76 0.08 -0.55 8.37 8.71 2jvoA16 LEU 34 HA 0.19 -0.25 0.51 -0.75 4.35 4.05 2jvoA16 LEU 34 HB2 0.24 -0.07 0.16 -0.04 1.64 1.93 2jvoA16 LEU 34 HB3 0.39 0.03 -0.02 -0.04 1.64 2.01 2jvoA16 LEU 34 HG 0.30 0.06 -0.15 -0.04 1.64 1.80 2jvoA16 LEU 34 HD13 0.18 -0.01 -0.37 -0.04 0.93 0.68 2jvoA16 LEU 34 HD23 -0.78 0.02 -0.34 -0.04 0.89 -0.25 2jvoA16 PHE 35 H 0.28 0.25 0.41 -0.55 8.34 8.73 2jvoA16 PHE 35 HA -0.06 0.16 0.68 -0.75 4.62 4.66 2jvoA16 PHE 35 HB2 0.15 -0.02 0.06 -0.04 3.15 3.30 2jvoA16 PHE 35 HB3 0.09 -0.03 0.32 -0.04 3.06 3.40 2jvoA16 PHE 35 HD2 -0.11 -0.06 0.00 -0.04 7.28 7.08 2jvoA16 PHE 35 HE2 0.14 -0.02 -0.10 -0.04 7.38 7.36 2jvoA16 PHE 35 HZ 0.13 0.03 -0.06 -0.04 7.32 7.37 2jvoA16 VAL 36 H 0.00 0.82 0.42 -0.55 8.24 8.93 2jvoA16 VAL 36 HA -0.29 -0.01 1.01 -0.75 4.13 4.07 2jvoA16 VAL 36 HB 0.01 0.01 0.07 -0.04 2.12 2.17 2jvoA16 VAL 36 HG13 0.03 -0.07 -0.31 -0.04 0.97 0.58 2jvoA16 VAL 36 HG23 0.35 0.02 0.02 -0.04 0.95 1.30 2jvoA16 ARG 37 H -0.50 0.13 0.16 -0.55 8.46 7.69 2jvoA16 ARG 37 HA -0.37 0.25 0.80 -0.75 4.34 4.25 2jvoA16 ARG 37 HB2 -0.71 0.09 0.14 -0.04 1.90 1.39 2jvoA16 ARG 37 HB3 -0.25 -0.04 -0.21 -0.04 1.80 1.26 2jvoA16 ARG 37 HG2 -0.93 -0.06 -0.34 -0.04 1.67 0.30 2jvoA16 ARG 37 HG3 -0.54 0.04 -0.08 -0.04 1.67 1.06 2jvoA16 ARG 37 HD2 -0.19 0.03 -0.04 -0.04 3.22 2.98 2jvoA16 ARG 37 HD3 -0.12 -0.01 -0.09 -0.04 3.22 2.96 2jvoA16 PRO 38 HA -0.32 0.14 0.67 -0.51 4.44 4.42 2jvoA16 PRO 38 HB2 -0.21 -0.05 0.10 -0.04 2.28 2.08 2jvoA16 PRO 38 HB3 -0.30 0.12 0.11 -0.04 2.02 1.90 2jvoA16 PRO 38 HG2 -1.17 -0.05 -0.03 -0.04 2.03 0.74 2jvoA16 PRO 38 HG3 -0.45 0.05 0.05 -0.04 2.03 1.64 2jvoA16 PRO 38 HD2 -2.09 0.07 0.06 -0.04 3.68 1.68 2jvoA16 PRO 38 HD3 -0.68 0.01 0.15 -0.04 3.65 3.09 2jvoA16 PHE 39 H -1.10 0.00 -0.12 -0.55 8.34 6.57 2jvoA16 PHE 39 HA 0.00 0.03 0.24 -0.75 4.62 4.14 2jvoA16 PHE 39 HB2 -0.05 0.15 -0.08 -0.04 3.15 3.13 2jvoA16 PHE 39 HB3 0.03 -0.05 0.03 -0.04 3.06 3.03 2jvoA16 PHE 39 HD2 0.01 0.07 -0.17 -0.04 7.28 7.15 2jvoA16 PHE 39 HE2 -0.48 0.10 -0.19 -0.04 7.38 6.76 2jvoA16 PHE 39 HZ -0.16 -0.01 -0.09 -0.04 7.32 7.02 2jvoA16 PRO 40 HA 0.02 0.27 0.72 -0.51 4.44 4.94 2jvoA16 PRO 40 HB2 0.03 -0.13 0.18 -0.04 2.28 2.33 2jvoA16 PRO 40 HB3 0.02 0.13 0.14 -0.04 2.02 2.27 2jvoA16 PRO 40 HG2 0.05 0.01 0.06 -0.04 2.03 2.11 2jvoA16 PRO 40 HG3 0.04 0.13 0.06 -0.04 2.03 2.22 2jvoA16 PRO 40 HD2 0.13 -0.01 0.11 -0.04 3.68 3.86 2jvoA16 PRO 40 HD3 0.13 0.18 0.16 -0.04 3.65 4.07 2jvoA16 LEU 41 H 0.03 0.19 0.13 -0.55 8.37 8.18 2jvoA16 LEU 41 HA 0.04 -0.01 0.49 -0.75 4.35 4.11 2jvoA16 LEU 41 HB2 0.03 -0.01 0.11 -0.04 1.64 1.72 2jvoA16 LEU 41 HB3 0.02 0.07 0.05 -0.04 1.64 1.73 2jvoA16 LEU 41 HG 0.05 -0.02 0.10 -0.04 1.64 1.73 2jvoA16 LEU 41 HD13 0.05 0.01 0.02 -0.04 0.93 0.96 2jvoA16 LEU 41 HD23 0.03 0.02 0.03 -0.04 0.89 0.93 2jvoA16 ASP 42 H 0.02 -0.02 -0.48 -0.55 8.40 7.37 2jvoA16 ASP 42 HA -0.01 0.06 0.30 -0.75 4.63 4.22 2jvoA16 ASP 42 HB2 0.04 0.01 -0.03 -0.04 2.71 2.69 2jvoA16 ASP 42 HB3 0.01 0.01 0.04 -0.04 2.70 2.72 2jvoA16 VAL 43 H -0.07 0.30 -0.37 -0.55 8.24 7.56 2jvoA16 VAL 43 HA -0.27 0.01 0.66 -0.75 4.13 3.78 2jvoA16 VAL 43 HB -1.05 -0.03 -0.00 -0.04 2.12 1.00 2jvoA16 VAL 43 HG13 -0.25 0.06 -0.20 -0.04 0.97 0.53 2jvoA16 VAL 43 HG23 -0.89 -0.02 -0.09 -0.04 0.95 -0.10 2jvoA16 GLN 44 H -0.21 0.10 0.23 -0.55 8.47 8.05 2jvoA16 GLN 44 HA -0.10 0.25 0.46 -0.75 4.36 4.21 2jvoA16 GLN 44 HB2 -0.06 -0.22 0.08 -0.04 2.15 1.91 2jvoA16 GLN 44 HB3 -0.05 0.09 0.18 -0.04 2.02 2.20 2jvoA16 GLN 44 HG2 -0.04 0.02 -0.06 -0.04 2.40 2.28 2jvoA16 GLN 44 HG3 -0.06 0.25 -0.58 -0.04 2.39 1.96 2jvoA16 GLN 44 HE21 -0.05 0.65 0.07 -0.04 6.97 7.60 2jvoA16 GLN 44 HE22 -0.04 -0.08 0.03 -0.04 7.69 7.57 2jvoA16 GLU 45 H -0.07 0.28 0.15 -0.55 8.60 8.41 2jvoA16 GLU 45 HA -0.13 0.08 0.42 -0.75 4.29 3.90 2jvoA16 GLU 45 HB2 -0.07 0.07 0.10 -0.04 2.09 2.15 2jvoA16 GLU 45 HB3 -0.06 0.10 0.16 -0.04 1.99 2.15 2jvoA16 GLU 45 HG2 -0.04 0.04 -0.19 -0.04 2.34 2.10 2jvoA16 GLU 45 HG3 -0.04 0.09 0.01 -0.04 2.34 2.36 2jvoA16 SER 46 H -0.06 0.11 -0.28 -0.55 8.46 7.68 2jvoA16 SER 46 HA -0.04 0.14 0.50 -0.75 4.49 4.33 2jvoA16 SER 46 HB2 -0.04 0.01 0.04 -0.04 3.95 3.93 2jvoA16 SER 46 HB3 -0.03 0.07 0.04 -0.04 3.93 3.97 2jvoA16 GLU 47 H -0.10 0.38 -0.14 -0.55 8.60 8.20 2jvoA16 GLU 47 HA -0.04 0.13 0.50 -0.75 4.29 4.13 2jvoA16 GLU 47 HB2 -0.23 0.04 0.25 -0.04 2.09 2.11 2jvoA16 GLU 47 HB3 -0.18 0.05 0.06 -0.04 1.99 1.88 2jvoA16 GLU 47 HG2 -0.10 -0.08 0.15 -0.04 2.34 2.27 2jvoA16 GLU 47 HG3 -0.14 0.08 0.16 -0.04 2.34 2.40 2jvoA16 LEU 48 H -0.15 0.40 -0.03 -0.55 8.37 8.04 2jvoA16 LEU 48 HA 0.06 0.06 0.44 -0.75 4.35 4.16 2jvoA16 LEU 48 HB2 -0.24 0.08 0.10 -0.04 1.64 1.54 2jvoA16 LEU 48 HB3 -0.59 0.00 0.03 -0.04 1.64 1.04 2jvoA16 LEU 48 HG -0.29 -0.04 -0.04 -0.04 1.64 1.23 2jvoA16 LEU 48 HD13 -0.22 -0.02 -0.30 -0.04 0.93 0.35 2jvoA16 LEU 48 HD23 -0.25 0.01 -0.07 -0.04 0.89 0.54 2jvoA16 ASN 49 H -0.07 0.31 -0.34 -0.55 8.53 7.88 2jvoA16 ASN 49 HA -0.02 0.02 0.52 -0.75 4.76 4.53 2jvoA16 ASN 49 HB2 -0.03 -0.03 0.25 -0.04 2.88 3.02 2jvoA16 ASN 49 HB3 -0.02 0.02 0.01 -0.04 2.79 2.76 2jvoA16 ASN 49 HD21 -0.06 0.46 0.06 -0.04 7.03 7.46 2jvoA16 ASN 49 HD22 -0.03 -0.02 -0.03 -0.04 7.74 7.62 2jvoA16 GLU 50 H -0.02 0.39 -0.22 -0.55 8.60 8.22 2jvoA16 GLU 50 HA -0.01 0.04 0.46 -0.75 4.29 4.03 2jvoA16 GLU 50 HB2 0.01 0.08 0.23 -0.04 2.09 2.37 2jvoA16 GLU 50 HB3 0.03 -0.01 0.02 -0.04 1.99 1.98 2jvoA16 GLU 50 HG2 -0.00 0.05 0.09 -0.04 2.34 2.45 2jvoA16 GLU 50 HG3 0.01 -0.05 0.05 -0.04 2.34 2.32 2jvoA16 ILE 51 H 0.04 0.35 -0.22 -0.55 8.25 7.87 2jvoA16 ILE 51 HA -0.05 0.12 0.49 -0.75 4.18 3.98 2jvoA16 ILE 51 HB 0.20 -0.02 0.14 -0.04 1.89 2.17 2jvoA16 ILE 51 HG12 0.05 0.01 -0.03 -0.04 1.49 1.48 2jvoA16 ILE 51 HG13 0.02 0.03 -0.04 -0.04 1.21 1.18 2jvoA16 ILE 51 HG23 -0.25 -0.01 -0.09 -0.04 0.93 0.54 2jvoA16 ILE 51 HD13 -0.40 -0.04 -0.09 -0.04 0.88 0.30 2jvoA16 PHE 52 H 0.15 0.61 0.07 -0.55 8.34 8.61 2jvoA16 PHE 52 HA -1.68 0.09 0.61 -0.75 4.62 2.89 2jvoA16 PHE 52 HB2 -0.09 0.17 0.06 -0.04 3.15 3.24 2jvoA16 PHE 52 HB3 0.05 -0.12 0.05 -0.04 3.06 3.00 2jvoA16 PHE 52 HD2 0.15 0.02 0.02 -0.04 7.28 7.43 2jvoA16 PHE 52 HE2 0.03 -0.05 -0.05 -0.04 7.38 7.26 2jvoA16 PHE 52 HZ 0.06 0.00 -0.07 -0.04 7.32 7.27 2jvoA16 GLY 53 H -0.07 0.38 0.00 -0.55 8.43 8.20 2jvoA16 GLY 53 HA2 -0.01 -0.02 0.53 -0.51 4.01 4.00 2jvoA16 GLY 53 HA3 -0.04 0.17 0.34 -0.51 4.01 3.97 2jvoA16 PRO 54 HA -0.00 0.06 0.41 -0.51 4.44 4.39 2jvoA16 PRO 54 HB2 0.01 0.03 -0.09 -0.04 2.28 2.19 2jvoA16 PRO 54 HB3 0.03 -0.01 0.04 -0.04 2.02 2.03 2jvoA16 PRO 54 HG2 -0.12 0.12 -0.01 -0.04 2.03 1.97 2jvoA16 PRO 54 HG3 -0.06 0.00 -0.02 -0.04 2.03 1.91 2jvoA16 PRO 54 HD2 -0.61 0.13 -0.46 -0.04 3.68 2.70 2jvoA16 PRO 54 HD3 -0.18 0.16 -0.32 -0.04 3.65 3.27 2jvoA16 PHE 55 H -0.36 0.28 -0.42 -0.55 8.34 7.29 2jvoA16 PHE 55 HA 0.02 0.05 0.54 -0.75 4.62 4.48 2jvoA16 PHE 55 HB2 0.25 -0.01 0.07 -0.04 3.15 3.43 2jvoA16 PHE 55 HB3 0.07 -0.08 0.01 -0.04 3.06 3.02 2jvoA16 PHE 55 HD2 0.28 -0.04 -0.13 -0.04 7.28 7.35 2jvoA16 PHE 55 HE2 -0.52 -0.03 -0.05 -0.04 7.38 6.73 2jvoA16 PHE 55 HZ -0.31 0.00 -0.04 -0.04 7.32 6.94 2jvoA16 GLY 56 H 0.16 0.48 0.04 -0.55 8.43 8.57 2jvoA16 GLY 56 HA2 0.07 0.13 0.31 -0.51 4.01 4.00 2jvoA16 GLY 56 HA3 0.06 0.18 0.64 -0.51 4.01 4.38 2jvoA16 PRO 57 HA 0.08 0.15 0.15 -0.51 4.44 4.31 2jvoA16 PRO 57 HB2 -0.00 -0.09 0.18 -0.04 2.28 2.33 2jvoA16 PRO 57 HB3 -0.02 0.06 0.08 -0.04 2.02 2.10 2jvoA16 PRO 57 HG2 -0.59 -0.06 -0.07 -0.04 2.03 1.26 2jvoA16 PRO 57 HG3 -0.21 -0.00 0.02 -0.04 2.03 1.80 2jvoA16 PRO 57 HD2 -0.07 0.07 -0.41 -0.04 3.68 3.23 2jvoA16 PRO 57 HD3 -0.03 0.25 0.14 -0.04 3.65 3.97 2jvoA16 MET 58 H 0.31 0.34 -0.55 -0.55 8.47 8.02 2jvoA16 MET 58 HA 0.35 0.00 0.47 -0.75 4.52 4.58 2jvoA16 MET 58 HB2 0.00 -0.01 -0.01 -0.04 2.15 2.09 2jvoA16 MET 58 HB3 0.22 -0.04 0.01 -0.04 2.03 2.18 2jvoA16 MET 58 HG2 0.14 0.06 -0.07 -0.04 2.63 2.71 2jvoA16 MET 58 HG3 0.10 0.06 0.10 -0.04 2.56 2.77 2jvoA16 MET 58 HE3 -0.11 -0.02 -0.23 -0.04 2.10 1.70 2jvoA16 LYS 59 H 0.25 0.42 0.62 -0.55 8.42 9.16 2jvoA16 LYS 59 HA 0.09 0.07 0.48 -0.75 4.32 4.21 2jvoA16 LYS 59 HB2 0.20 0.07 0.28 -0.04 1.87 2.38 2jvoA16 LYS 59 HB3 0.14 0.02 0.00 -0.04 1.79 1.91 2jvoA16 LYS 59 HG2 0.07 0.02 0.06 -0.04 1.46 1.56 2jvoA16 LYS 59 HG3 0.09 -0.13 -0.01 -0.04 1.46 1.38 2jvoA16 LYS 59 HD2 0.04 0.00 -0.22 -0.04 1.69 1.47 2jvoA16 LYS 59 HD3 0.05 -0.02 -0.11 -0.04 1.68 1.56 2jvoA16 LYS 59 HE2 0.07 0.08 -0.53 -0.04 2.99 2.58 2jvoA16 LYS 59 HE3 0.05 -0.00 -0.44 -0.04 2.99 2.56 2jvoA16 GLU 60 H -0.00 0.44 0.25 -0.55 8.60 8.74 2jvoA16 GLU 60 HA -0.01 0.12 0.37 -0.75 4.29 4.01 2jvoA16 GLU 60 HB2 0.00 -0.01 -0.17 -0.04 2.09 1.87 2jvoA16 GLU 60 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 2jvoA16 GLU 60 HG2 -0.01 -0.09 0.06 -0.04 2.34 2.25 2jvoA16 GLU 60 HG3 0.00 0.18 0.13 -0.04 2.34 2.62 2jvoA16 VAL 61 H -0.03 0.21 -0.09 -0.55 8.24 7.78 2jvoA16 VAL 61 HA -0.11 0.09 0.63 -0.75 4.13 3.99 2jvoA16 VAL 61 HB -0.07 -0.00 0.09 -0.04 2.12 2.10 2jvoA16 VAL 61 HG13 -0.18 -0.01 -0.02 -0.04 0.97 0.71 2jvoA16 VAL 61 HG23 -0.09 0.04 -0.34 -0.04 0.95 0.52 2jvoA16 LYS 62 H 0.05 0.60 -0.02 -0.55 8.42 8.49 2jvoA16 LYS 62 HA 0.04 0.04 0.51 -0.75 4.32 4.15 2jvoA16 LYS 62 HB2 0.22 -0.04 0.18 -0.04 1.87 2.19 2jvoA16 LYS 62 HB3 0.02 0.03 0.02 -0.04 1.79 1.82 2jvoA16 LYS 62 HG2 -0.01 -0.04 0.00 -0.04 1.46 1.38 2jvoA16 LYS 62 HG3 0.03 0.10 0.05 -0.04 1.46 1.60 2jvoA16 LYS 62 HD2 -0.04 0.00 -0.05 -0.04 1.69 1.57 2jvoA16 LYS 62 HD3 -0.12 -0.00 -0.01 -0.04 1.68 1.51 2jvoA16 LYS 62 HE2 -0.16 0.01 -0.03 -0.04 2.99 2.76 2jvoA16 LYS 62 HE3 -0.09 -0.00 -0.02 -0.04 2.99 2.84 2jvoA16 ILE 63 H 0.06 0.17 0.25 -0.55 8.25 8.18 2jvoA16 ILE 63 HA 0.11 0.24 0.87 -0.75 4.18 4.64 2jvoA16 ILE 63 HB 0.02 -0.04 0.13 -0.04 1.89 1.97 2jvoA16 ILE 63 HG12 -0.01 0.21 0.09 -0.04 1.49 1.73 2jvoA16 ILE 63 HG13 -0.03 -0.16 0.06 -0.04 1.21 1.04 2jvoA16 ILE 63 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.82 2jvoA16 ILE 63 HD13 -0.08 -0.04 -0.31 -0.04 0.88 0.41 2jvoA16 LEU 64 H 0.21 0.84 0.32 -0.55 8.37 9.19 2jvoA16 LEU 64 HA 0.13 0.10 0.71 -0.75 4.35 4.54 2jvoA16 LEU 64 HB2 0.42 0.03 -0.14 -0.04 1.64 1.91 2jvoA16 LEU 64 HB3 0.20 -0.04 0.06 -0.04 1.64 1.82 2jvoA16 LEU 64 HG 0.10 0.04 -0.16 -0.04 1.64 1.58 2jvoA16 LEU 64 HD13 0.28 0.03 -0.54 -0.04 0.93 0.66 2jvoA16 LEU 64 HD23 0.07 0.00 -0.11 -0.04 0.89 0.81 2jvoA16 ASN 65 H 0.15 0.14 0.11 -0.55 8.53 8.39 2jvoA16 ASN 65 HA 0.10 -0.00 0.46 -0.75 4.76 4.57 2jvoA16 ASN 65 HB2 0.15 0.06 0.07 -0.04 2.88 3.11 2jvoA16 ASN 65 HB3 0.10 0.00 0.13 -0.04 2.79 2.98 2jvoA16 ASN 65 HD21 0.37 0.05 0.09 -0.04 7.03 7.50 2jvoA16 ASN 65 HD22 0.15 0.03 0.03 -0.04 7.74 7.90 2jvoA16 GLY 66 H 0.08 0.20 0.08 -0.55 8.43 8.24 2jvoA16 GLY 66 HA2 0.02 0.14 -0.02 -0.51 4.01 3.64 2jvoA16 GLY 66 HA3 -0.14 0.07 0.40 -0.51 4.01 3.83 2jvoA16 PHE 67 H 0.25 0.33 -0.57 -0.55 8.34 7.80 2jvoA16 PHE 67 HA -0.01 0.22 0.89 -0.75 4.62 4.97 2jvoA16 PHE 67 HB2 0.19 -0.12 -0.17 -0.04 3.15 3.00 2jvoA16 PHE 67 HB3 -0.54 -0.01 -0.10 -0.04 3.06 2.37 2jvoA16 PHE 67 HD2 0.06 -0.03 -0.24 -0.04 7.28 7.03 2jvoA16 PHE 67 HE2 0.11 -0.00 -0.05 -0.04 7.38 7.40 2jvoA16 PHE 67 HZ 0.08 -0.03 -0.05 -0.04 7.32 7.27 2jvoA16 ALA 68 H -0.01 0.78 0.30 -0.55 8.40 8.92 2jvoA16 ALA 68 HA 0.09 0.28 0.71 -0.75 4.34 4.66 2jvoA16 ALA 68 HB3 -0.01 -0.02 -0.05 -0.04 1.41 1.29 2jvoA16 PHE 69 H 0.34 0.72 0.08 -0.55 8.34 8.93 2jvoA16 PHE 69 HA 0.14 0.28 0.92 -0.75 4.62 5.21 2jvoA16 PHE 69 HB2 0.03 -0.08 0.15 -0.04 3.15 3.21 2jvoA16 PHE 69 HB3 0.06 0.01 -0.00 -0.04 3.06 3.09 2jvoA16 PHE 69 HD2 0.05 0.09 -0.09 -0.04 7.28 7.29 2jvoA16 PHE 69 HE2 -0.00 0.03 -0.16 -0.04 7.38 7.20 2jvoA16 PHE 69 HZ -0.27 0.02 -0.13 -0.04 7.32 6.90 2jvoA16 VAL 70 H 0.04 0.59 0.08 -0.55 8.24 8.40 2jvoA16 VAL 70 HA -0.13 0.16 0.82 -0.75 4.13 4.23 2jvoA16 VAL 70 HB -0.29 -0.05 0.10 -0.04 2.12 1.85 2jvoA16 VAL 70 HG13 -0.53 -0.01 0.15 -0.04 0.97 0.53 2jvoA16 VAL 70 HG23 -0.75 0.01 -0.01 -0.04 0.95 0.16 2jvoA16 GLU 71 H -0.21 0.62 0.38 -0.55 8.60 8.84 2jvoA16 GLU 71 HA -0.15 0.25 0.96 -0.75 4.29 4.61 2jvoA16 GLU 71 HB2 -0.01 0.07 -0.50 -0.04 2.09 1.61 2jvoA16 GLU 71 HB3 -0.02 -0.13 -0.05 -0.04 1.99 1.74 2jvoA16 GLU 71 HG2 0.04 0.10 -0.10 -0.04 2.34 2.34 2jvoA16 GLU 71 HG3 0.02 0.07 0.03 -0.04 2.34 2.43 2jvoA16 PHE 72 H 0.08 0.67 0.38 -0.55 8.34 8.91 2jvoA16 PHE 72 HA 0.06 0.12 0.89 -0.75 4.62 4.94 2jvoA16 PHE 72 HB2 0.08 0.17 0.15 -0.04 3.15 3.50 2jvoA16 PHE 72 HB3 0.07 -0.09 0.19 -0.04 3.06 3.20 2jvoA16 PHE 72 HD2 0.12 0.10 -0.27 -0.04 7.28 7.18 2jvoA16 PHE 72 HE2 0.19 0.05 -0.40 -0.04 7.38 7.18 2jvoA16 PHE 72 HZ 0.49 0.06 -0.16 -0.04 7.32 7.67 2jvoA16 GLU 73 H 0.19 0.17 0.22 -0.55 8.60 8.64 2jvoA16 GLU 73 HA 0.08 0.23 0.85 -0.75 4.29 4.70 2jvoA16 GLU 73 HB2 0.04 0.02 0.20 -0.04 2.09 2.31 2jvoA16 GLU 73 HB3 0.06 0.03 0.06 -0.04 1.99 2.11 2jvoA16 GLU 73 HG2 0.08 -0.01 0.13 -0.04 2.34 2.50 2jvoA16 GLU 73 HG3 0.04 -0.02 -0.03 -0.04 2.34 2.30 2jvoA16 GLU 74 H 0.13 0.10 0.01 -0.55 8.60 8.29 2jvoA16 GLU 74 HA 0.03 0.22 0.49 -0.75 4.29 4.28 2jvoA16 GLU 74 HB2 0.00 -0.13 0.21 -0.04 2.09 2.13 2jvoA16 GLU 74 HB3 0.01 0.20 0.10 -0.04 1.99 2.26 2jvoA16 GLU 74 HG2 -0.01 0.11 -0.00 -0.04 2.34 2.40 2jvoA16 GLU 74 HG3 0.01 -0.04 -0.05 -0.04 2.34 2.22 2jvoA16 ALA 75 H 0.01 0.20 0.18 -0.55 8.40 8.25 2jvoA16 ALA 75 HA 0.10 0.33 0.83 -0.75 4.34 4.85 2jvoA16 ALA 75 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 2jvoA16 GLU 76 H -0.01 0.06 0.02 -0.55 8.60 8.13 2jvoA16 GLU 76 HA 0.00 0.15 0.57 -0.75 4.29 4.25 2jvoA16 GLU 76 HB2 -0.05 -0.01 0.07 -0.04 2.09 2.07 2jvoA16 GLU 76 HB3 -0.03 0.10 0.05 -0.04 1.99 2.07 2jvoA16 GLU 76 HG2 -0.01 -0.10 0.11 -0.04 2.34 2.30 2jvoA16 GLU 76 HG3 -0.01 0.09 0.05 -0.04 2.34 2.42 2jvoA16 SER 77 H -0.11 -0.01 -0.18 -0.55 8.46 7.61 2jvoA16 SER 77 HA -0.30 0.17 0.40 -0.75 4.49 4.01 2jvoA16 SER 77 HB2 -2.08 0.07 -0.10 -0.04 3.95 1.81 2jvoA16 SER 77 HB3 -0.51 0.05 0.04 -0.04 3.93 3.47 2jvoA16 ALA 78 H 0.12 0.09 -0.30 -0.55 8.40 7.76 2jvoA16 ALA 78 HA 0.47 0.03 0.30 -0.75 4.34 4.38 2jvoA16 ALA 78 HB3 0.37 0.06 0.05 -0.04 1.41 1.85 2jvoA16 ALA 79 H 0.10 0.47 -0.22 -0.55 8.40 8.20 2jvoA16 ALA 79 HA 0.03 0.00 0.29 -0.75 4.34 3.91 2jvoA16 ALA 79 HB3 0.03 0.04 0.15 -0.04 1.41 1.58 2jvoA16 LYS 80 H -0.05 0.53 -0.15 -0.55 8.42 8.20 2jvoA16 LYS 80 HA -0.09 0.04 0.52 -0.75 4.32 4.04 2jvoA16 LYS 80 HB2 -0.08 0.01 0.05 -0.04 1.87 1.81 2jvoA16 LYS 80 HB3 -0.05 -0.02 0.10 -0.04 1.79 1.78 2jvoA16 LYS 80 HG2 -0.11 0.04 0.20 -0.04 1.46 1.55 2jvoA16 LYS 80 HG3 -0.16 0.01 -0.01 -0.04 1.46 1.26 2jvoA16 LYS 80 HD2 0.05 0.07 0.05 -0.04 1.69 1.82 2jvoA16 LYS 80 HD3 -0.02 -0.04 0.02 -0.04 1.68 1.59 2jvoA16 LYS 80 HE2 -0.11 -0.15 -0.08 -0.04 2.99 2.61 2jvoA16 LYS 80 HE3 -0.10 -0.07 0.01 -0.04 2.99 2.78 2jvoA16 ALA 81 H -0.15 0.59 -0.14 -0.55 8.40 8.16 2jvoA16 ALA 81 HA -1.51 0.02 0.25 -0.75 4.34 2.34 2jvoA16 ALA 81 HB3 0.02 -0.01 0.02 -0.04 1.41 1.40 2jvoA16 ILE 82 H -0.07 0.68 -0.21 -0.55 8.25 8.10 2jvoA16 ILE 82 HA 0.01 0.03 0.46 -0.75 4.18 3.92 2jvoA16 ILE 82 HB -0.08 0.15 0.16 -0.04 1.89 2.07 2jvoA16 ILE 82 HG12 -0.15 0.03 0.09 -0.04 1.49 1.43 2jvoA16 ILE 82 HG13 -0.00 -0.02 -0.11 -0.04 1.21 1.03 2jvoA16 ILE 82 HG23 -0.24 -0.02 -0.08 -0.04 0.93 0.55 2jvoA16 ILE 82 HD13 -0.14 -0.05 -0.26 -0.04 0.88 0.38 2jvoA16 GLU 83 H -0.09 0.52 -0.01 -0.55 8.60 8.48 2jvoA16 GLU 83 HA -0.05 0.02 0.30 -0.75 4.29 3.81 2jvoA16 GLU 83 HB2 -0.06 0.06 0.17 -0.04 2.09 2.22 2jvoA16 GLU 83 HB3 -0.04 -0.04 0.08 -0.04 1.99 1.95 2jvoA16 GLU 83 HG2 -0.06 0.10 0.11 -0.04 2.34 2.45 2jvoA16 GLU 83 HG3 -0.04 -0.07 0.02 -0.04 2.34 2.22 2jvoA16 GLU 84 H -0.17 0.50 -0.33 -0.55 8.60 8.05 2jvoA16 GLU 84 HA -0.01 -0.02 0.36 -0.75 4.29 3.87 2jvoA16 GLU 84 HB2 -0.46 0.08 0.12 -0.04 2.09 1.79 2jvoA16 GLU 84 HB3 0.16 -0.04 -0.04 -0.04 1.99 2.02 2jvoA16 GLU 84 HG2 -0.11 0.05 -0.01 -0.04 2.34 2.23 2jvoA16 GLU 84 HG3 -0.27 -0.10 -0.17 -0.04 2.34 1.76 2jvoA16 VAL 85 H -0.09 0.39 0.01 -0.55 8.24 8.00 2jvoA16 VAL 85 HA 0.02 0.11 0.71 -0.75 4.13 4.22 2jvoA16 VAL 85 HB 0.10 0.07 -0.43 -0.04 2.12 1.83 2jvoA16 VAL 85 HG13 -0.07 0.01 -0.08 -0.04 0.97 0.79 2jvoA16 VAL 85 HG23 0.04 -0.03 0.06 -0.04 0.95 0.98 2jvoA16 HIS 86 H 0.04 0.62 0.28 -0.55 8.41 8.80 2jvoA16 HIS 86 HA -0.05 -0.08 0.67 -0.75 4.63 4.41 2jvoA16 HIS 86 HB2 -0.07 0.02 0.29 -0.04 3.26 3.46 2jvoA16 HIS 86 HB3 -0.06 0.08 0.20 -0.04 3.20 3.38 2jvoA16 HIS 86 HD2 -0.04 0.01 -0.36 -0.04 6.97 6.53 2jvoA16 HIS 86 HE1 -0.01 -0.09 -0.09 -0.04 7.75 7.51 2jvoA16 GLY 87 H -0.21 0.38 0.40 -0.55 8.43 8.46 2jvoA16 GLY 87 HA2 -0.07 -0.01 0.30 -0.51 4.01 3.72 2jvoA16 GLY 87 HA3 0.06 0.12 0.53 -0.51 4.01 4.21 2jvoA16 LYS 88 H -0.03 0.29 -0.11 -0.55 8.42 8.02 2jvoA16 LYS 88 HA -0.00 0.08 0.62 -0.75 4.32 4.26 2jvoA16 LYS 88 HB2 0.02 0.17 0.15 -0.04 1.87 2.17 2jvoA16 LYS 88 HB3 0.04 -0.01 -0.05 -0.04 1.79 1.72 2jvoA16 LYS 88 HG2 0.03 0.10 0.02 -0.04 1.46 1.57 2jvoA16 LYS 88 HG3 0.02 -0.04 -0.04 -0.04 1.46 1.36 2jvoA16 LYS 88 HD2 0.02 -0.03 -0.37 -0.04 1.69 1.26 2jvoA16 LYS 88 HD3 0.02 -0.07 -0.76 -0.04 1.68 0.82 2jvoA16 LYS 88 HE2 0.02 0.17 -0.46 -0.04 2.99 2.68 2jvoA16 LYS 88 HE3 0.02 -0.07 -0.12 -0.04 2.99 2.77 2jvoA16 SER 89 H -0.01 0.18 0.09 -0.55 8.46 8.18 2jvoA16 SER 89 HA -0.04 0.04 -0.11 -0.75 4.49 3.63 2jvoA16 SER 89 HB2 -0.05 0.03 -0.21 -0.04 3.95 3.68 2jvoA16 SER 89 HB3 -0.04 0.04 -0.04 -0.04 3.93 3.85 2jvoA16 PHE 90 H 0.05 0.46 0.36 -0.55 8.34 8.66 2jvoA16 PHE 90 HA -0.02 0.13 0.81 -0.75 4.62 4.80 2jvoA16 PHE 90 HB2 -0.02 0.07 0.05 -0.04 3.15 3.22 2jvoA16 PHE 90 HB3 -0.12 -0.02 0.13 -0.04 3.06 3.00 2jvoA16 PHE 90 HD2 0.11 0.02 -0.12 -0.04 7.28 7.25 2jvoA16 PHE 90 HE2 0.14 0.01 -0.03 -0.04 7.38 7.47 2jvoA16 PHE 90 HZ 0.07 0.00 -0.01 -0.04 7.32 7.34 2jvoA16 ALA 91 H -0.68 0.17 0.07 -0.55 8.40 7.41 2jvoA16 ALA 91 HA -0.15 0.03 0.36 -0.75 4.34 3.83 2jvoA16 ALA 91 HB3 0.15 0.02 -0.08 -0.04 1.41 1.46 2jvoA16 ASN 92 H -0.06 0.50 0.43 -0.55 8.53 8.85 2jvoA16 ASN 92 HA -0.06 0.06 0.38 -0.75 4.76 4.38 2jvoA16 ASN 92 HB2 -0.05 -0.03 0.12 -0.04 2.88 2.88 2jvoA16 ASN 92 HB3 -0.05 0.05 -0.08 -0.04 2.79 2.67 2jvoA16 ASN 92 HD21 -0.04 -0.15 -0.18 -0.04 7.03 6.62 2jvoA16 ASN 92 HD22 -0.09 0.45 0.09 -0.04 7.74 8.16 2jvoA16 GLN 93 H -0.08 0.45 0.29 -0.55 8.47 8.58 2jvoA16 GLN 93 HA -0.07 0.12 0.66 -0.75 4.36 4.30 2jvoA16 GLN 93 HB2 -0.10 0.04 0.11 -0.04 2.15 2.15 2jvoA16 GLN 93 HB3 -0.09 0.06 -0.25 -0.04 2.02 1.71 2jvoA16 GLN 93 HG2 -0.16 -0.10 0.06 -0.04 2.40 2.16 2jvoA16 GLN 93 HG3 -0.20 0.07 -0.17 -0.04 2.39 2.05 2jvoA16 GLN 93 HE21 -0.12 -0.04 -0.01 -0.04 6.97 6.77 2jvoA16 GLN 93 HE22 -0.12 0.01 0.02 -0.04 7.69 7.55 2jvoA16 PRO 94 HA -0.08 0.20 0.34 -0.51 4.44 4.39 2jvoA16 PRO 94 HB2 -0.13 0.02 -0.14 -0.04 2.28 1.99 2jvoA16 PRO 94 HB3 -0.07 0.12 -0.40 -0.04 2.02 1.63 2jvoA16 PRO 94 HG2 -0.10 0.01 0.04 -0.04 2.03 1.94 2jvoA16 PRO 94 HG3 -0.06 0.07 0.02 -0.04 2.03 2.02 2jvoA16 PRO 94 HD2 -0.08 0.11 0.21 -0.04 3.68 3.88 2jvoA16 PRO 94 HD3 -0.06 0.13 0.09 -0.04 3.65 3.77 2jvoA16 LEU 95 H -0.12 0.46 0.32 -0.55 8.37 8.49 2jvoA16 LEU 95 HA -0.27 -0.02 0.64 -0.75 4.35 3.95 2jvoA16 LEU 95 HB2 -0.10 0.23 0.38 -0.04 1.64 2.11 2jvoA16 LEU 95 HB3 -0.12 -0.09 0.01 -0.04 1.64 1.40 2jvoA16 LEU 95 HG -0.09 -0.09 0.06 -0.04 1.64 1.49 2jvoA16 LEU 95 HD13 -0.19 -0.01 0.09 -0.04 0.93 0.77 2jvoA16 LEU 95 HD23 -0.01 0.03 0.05 -0.04 0.89 0.92 2jvoA16 GLU 96 H -0.29 0.34 0.24 -0.55 8.60 8.33 2jvoA16 GLU 96 HA -0.73 0.16 0.81 -0.75 4.29 3.78 2jvoA16 GLU 96 HB2 -0.33 0.04 -0.05 -0.04 2.09 1.71 2jvoA16 GLU 96 HB3 -0.43 0.15 0.25 -0.04 1.99 1.93 2jvoA16 GLU 96 HG2 0.23 -0.15 0.11 -0.04 2.34 2.50 2jvoA16 GLU 96 HG3 0.00 0.03 0.03 -0.04 2.34 2.36 2jvoA16 VAL 97 H -0.15 0.22 -0.34 -0.55 8.24 7.41 2jvoA16 VAL 97 HA 0.15 -0.19 0.45 -0.75 4.13 3.78 2jvoA16 VAL 97 HB 0.06 0.06 0.01 -0.04 2.12 2.21 2jvoA16 VAL 97 HG13 0.03 0.04 -0.37 -0.04 0.97 0.62 2jvoA16 VAL 97 HG23 -0.01 0.01 -0.17 -0.04 0.95 0.73 2jvoA16 VAL 98 H 0.20 0.12 0.33 -0.55 8.24 8.34 2jvoA16 VAL 98 HA -0.03 0.19 0.70 -0.75 4.13 4.25 2jvoA16 VAL 98 HB 0.28 0.08 -0.86 -0.04 2.12 1.58 2jvoA16 VAL 98 HG13 0.21 -0.00 0.11 -0.04 0.97 1.25 2jvoA16 VAL 98 HG23 -0.19 0.05 -0.01 -0.04 0.95 0.76 2jvoA16 TYR 99 H 0.08 0.20 0.12 -0.55 8.29 8.14 2jvoA16 TYR 99 HA 0.08 -0.13 0.74 -0.75 4.56 4.49 2jvoA16 TYR 99 HB2 0.05 0.11 0.07 -0.04 3.06 3.26 2jvoA16 TYR 99 HB3 0.04 -0.29 0.19 -0.04 2.98 2.88 2jvoA16 TYR 99 HD2 0.05 0.08 -0.30 -0.04 7.15 6.94 2jvoA16 TYR 99 HE2 0.03 0.07 -0.11 -0.04 6.85 6.80 2jvoA16 SER 100 H 0.21 0.48 -0.02 -0.55 8.46 8.58 2jvoA16 SER 100 HA 0.14 0.01 0.42 -0.75 4.49 4.31 2jvoA16 SER 100 HB2 0.24 -0.02 -0.25 -0.04 3.95 3.88 2jvoA16 SER 100 HB3 0.12 -0.05 -0.06 -0.04 3.93 3.89 2jvoA16 LYS 101 H 0.02 0.04 0.06 -0.55 8.42 7.98 2jvoA16 LYS 101 HA -0.07 0.10 0.65 -0.75 4.32 4.25 2jvoA16 LYS 101 HB2 0.06 0.08 0.00 -0.04 1.87 1.97 2jvoA16 LYS 101 HB3 0.01 -0.04 0.11 -0.04 1.79 1.82 2jvoA16 LYS 101 HG2 0.05 0.02 0.02 -0.04 1.46 1.51 2jvoA16 LYS 101 HG3 0.09 -0.12 -0.01 -0.04 1.46 1.38 2jvoA16 LYS 101 HD2 0.06 -0.04 0.00 -0.04 1.69 1.68 2jvoA16 LYS 101 HD3 0.07 -0.02 -0.01 -0.04 1.68 1.68 2jvoA16 LYS 101 HE2 0.09 -0.00 -0.01 -0.04 2.99 3.02 2jvoA16 LYS 101 HE3 0.15 -0.05 -0.00 -0.04 2.99 3.04 2jvoA16 LEU 102 H -0.09 0.03 0.13 -0.55 8.37 7.89 2jvoA16 LEU 102 HA -0.22 0.12 0.37 -0.75 4.35 3.87 2jvoA16 LEU 102 HB2 -0.22 0.12 -0.13 -0.04 1.64 1.38 2jvoA16 LEU 102 HB3 -0.10 -0.02 0.01 -0.04 1.64 1.48 2jvoA16 LEU 102 HG -0.02 -0.01 -0.17 -0.04 1.64 1.39 2jvoA16 LEU 102 HD13 0.08 0.00 0.01 -0.04 0.93 0.98 2jvoA16 LEU 102 HD23 -0.10 -0.01 -0.06 -0.04 0.89 0.68 2jvoA16 PRO 103 HA 0.02 0.16 0.49 -0.51 4.44 4.60 2jvoA16 PRO 103 HB2 0.01 0.03 0.08 -0.04 2.28 2.36 2jvoA16 PRO 103 HB3 -0.01 0.03 0.09 -0.04 2.02 2.09 2jvoA16 PRO 103 HG2 -0.00 0.03 -0.00 -0.04 2.03 2.01 2jvoA16 PRO 103 HG3 -0.02 0.06 0.06 -0.04 2.03 2.09 2jvoA16 PRO 103 HD2 -0.04 -0.12 0.25 -0.04 3.68 3.74 2jvoA16 PRO 103 HD3 -0.04 0.17 0.15 -0.04 3.65 3.89 2jvoA16 ALA 104 H 0.03 0.12 -0.46 -0.55 8.40 7.55 2jvoA16 ALA 104 HA 0.05 0.19 0.31 -0.75 4.34 4.14 2jvoA16 ALA 104 HB3 0.03 0.03 -0.06 -0.04 1.41 1.37