============================================================================= 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 6.067 -2.059 4.230 -99.200 -91.000 PHE 12 1.000 -1.079 -8.486 -0.713 -99.200 -91.000 PHE 25 1.000 -3.402 -0.105 -2.975 -99.200 -91.000 PHE 28 1.000 -7.956 2.323 -1.812 -99.200 -91.000 PHE 40 1.000 8.126 -7.697 1.713 -99.200 -91.000 PHE 42 1.000 7.703 -2.007 -0.363 -99.200 -91.000 PHE 45 1.000 -2.913 6.738 -3.082 -99.200 -91.000 HIS 59 0.900 -2.679 1.426 8.706 -99.200 -91.000 PHE 63 1.000 -5.945 -9.322 0.004 -99.200 -91.000 TYR 72 0.840 0.959 9.692 6.516 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvoA2 GLU 28 H 0.01 0.08 0.10 -0.55 8.60 8.25 2jvoA2 GLU 28 HA -0.03 -0.07 0.17 -0.75 4.29 3.61 2jvoA2 GLU 28 HB2 -0.02 0.00 0.01 -0.04 2.09 2.03 2jvoA2 GLU 28 HB3 -0.06 0.01 0.09 -0.04 1.99 1.99 2jvoA2 GLU 28 HG2 -0.04 0.01 0.03 -0.04 2.34 2.30 2jvoA2 GLU 28 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.29 2jvoA2 LEU 29 H -0.12 0.18 0.14 -0.55 8.37 8.02 2jvoA2 LEU 29 HA 0.00 0.20 0.64 -0.75 4.35 4.44 2jvoA2 LEU 29 HB2 0.06 0.01 -0.16 -0.04 1.64 1.51 2jvoA2 LEU 29 HB3 -0.09 -0.17 0.07 -0.04 1.64 1.41 2jvoA2 LEU 29 HG 0.28 -0.03 -0.00 -0.04 1.64 1.86 2jvoA2 LEU 29 HD13 0.12 0.05 0.06 -0.04 0.93 1.12 2jvoA2 LEU 29 HD23 0.08 0.03 0.04 -0.04 0.89 1.00 2jvoA2 SER 30 H 0.02 0.27 0.15 -0.55 8.46 8.36 2jvoA2 SER 30 HA -0.03 0.13 0.54 -0.75 4.49 4.38 2jvoA2 SER 30 HB2 0.07 0.07 0.01 -0.04 3.95 4.07 2jvoA2 SER 30 HB3 0.02 -0.00 0.12 -0.04 3.93 4.03 2jvoA2 ASN 31 H -0.33 -0.03 -0.53 -0.55 8.53 7.09 2jvoA2 ASN 31 HA -1.50 -0.01 0.24 -0.75 4.76 2.73 2jvoA2 ASN 31 HB2 -0.15 0.11 -0.19 -0.04 2.88 2.60 2jvoA2 ASN 31 HB3 -0.31 -0.04 0.07 -0.04 2.79 2.47 2jvoA2 ASN 31 HD21 -0.11 0.01 -0.09 -0.04 7.03 6.81 2jvoA2 ASN 31 HD22 -0.12 -0.01 0.01 -0.04 7.74 7.58 2jvoA2 THR 32 H 0.08 0.49 -0.25 -0.55 8.28 8.05 2jvoA2 THR 32 HA 0.30 0.08 0.85 -0.75 4.39 4.86 2jvoA2 THR 32 HB 0.25 -0.15 0.13 -0.04 4.32 4.51 2jvoA2 THR 32 HG23 0.07 0.01 -0.51 -0.04 1.22 0.75 2jvoA2 ARG 33 H 0.28 0.32 0.12 -0.55 8.46 8.63 2jvoA2 ARG 33 HA 0.06 0.24 0.97 -0.75 4.34 4.85 2jvoA2 ARG 33 HB2 0.13 -0.11 -0.37 -0.04 1.90 1.51 2jvoA2 ARG 33 HB3 0.11 0.08 -0.22 -0.04 1.80 1.73 2jvoA2 ARG 33 HG2 0.04 0.05 -0.15 -0.04 1.67 1.57 2jvoA2 ARG 33 HG3 0.04 0.05 -0.14 -0.04 1.67 1.59 2jvoA2 ARG 33 HD2 0.08 -0.22 -0.30 -0.04 3.22 2.75 2jvoA2 ARG 33 HD3 0.06 0.02 -0.13 -0.04 3.22 3.12 2jvoA2 LEU 34 H 0.07 0.65 0.07 -0.55 8.37 8.61 2jvoA2 LEU 34 HA 0.18 -0.22 0.73 -0.75 4.35 4.29 2jvoA2 LEU 34 HB2 0.39 -0.05 0.07 -0.04 1.64 2.02 2jvoA2 LEU 34 HB3 0.28 0.02 -0.06 -0.04 1.64 1.84 2jvoA2 LEU 34 HG 0.37 0.06 -0.15 -0.04 1.64 1.87 2jvoA2 LEU 34 HD13 0.26 -0.01 -0.40 -0.04 0.93 0.74 2jvoA2 LEU 34 HD23 -0.42 0.01 -0.30 -0.04 0.89 0.14 2jvoA2 PHE 35 H 0.21 0.44 0.19 -0.55 8.34 8.62 2jvoA2 PHE 35 HA -0.16 0.20 0.82 -0.75 4.62 4.73 2jvoA2 PHE 35 HB2 0.06 -0.04 -0.00 -0.04 3.15 3.12 2jvoA2 PHE 35 HB3 0.00 0.07 0.24 -0.04 3.06 3.33 2jvoA2 PHE 35 HD2 -0.39 -0.03 -0.05 -0.04 7.28 6.77 2jvoA2 PHE 35 HE2 -0.50 0.08 -0.14 -0.04 7.38 6.78 2jvoA2 PHE 35 HZ -0.30 0.20 -0.01 -0.04 7.32 7.17 2jvoA2 VAL 36 H 0.05 0.85 0.32 -0.55 8.24 8.91 2jvoA2 VAL 36 HA -0.09 -0.01 0.81 -0.75 4.13 4.08 2jvoA2 VAL 36 HB 0.21 0.10 0.07 -0.04 2.12 2.46 2jvoA2 VAL 36 HG13 0.42 -0.01 -0.02 -0.04 0.97 1.32 2jvoA2 VAL 36 HG23 0.23 -0.04 -0.46 -0.04 0.95 0.63 2jvoA2 ARG 37 H -0.30 0.15 0.15 -0.55 8.46 7.90 2jvoA2 ARG 37 HA 0.22 0.27 0.93 -0.75 4.34 5.01 2jvoA2 ARG 37 HB2 -0.14 0.07 0.11 -0.04 1.90 1.90 2jvoA2 ARG 37 HB3 -0.39 -0.08 -0.14 -0.04 1.80 1.15 2jvoA2 ARG 37 HG2 -1.23 -0.07 -0.16 -0.04 1.67 0.16 2jvoA2 ARG 37 HG3 -0.47 0.08 -0.06 -0.04 1.67 1.18 2jvoA2 ARG 37 HD2 -0.35 0.01 -0.03 -0.04 3.22 2.81 2jvoA2 ARG 37 HD3 -0.75 0.01 -0.04 -0.04 3.22 2.40 2jvoA2 PRO 38 HA -0.14 0.11 0.50 -0.51 4.44 4.40 2jvoA2 PRO 38 HB2 -0.22 0.03 0.04 -0.04 2.28 2.08 2jvoA2 PRO 38 HB3 -0.25 0.12 -0.03 -0.04 2.02 1.81 2jvoA2 PRO 38 HG2 -1.80 -0.05 -0.03 -0.04 2.03 0.10 2jvoA2 PRO 38 HG3 -0.62 0.00 0.02 -0.04 2.03 1.39 2jvoA2 PRO 38 HD2 -0.91 0.06 -0.13 -0.04 3.68 2.66 2jvoA2 PRO 38 HD3 -0.43 0.04 0.10 -0.04 3.65 3.32 2jvoA2 PHE 39 H -0.45 0.05 -0.11 -0.55 8.34 7.27 2jvoA2 PHE 39 HA 0.08 0.03 0.32 -0.75 4.62 4.30 2jvoA2 PHE 39 HB2 0.01 0.11 -0.05 -0.04 3.15 3.17 2jvoA2 PHE 39 HB3 0.06 -0.07 0.04 -0.04 3.06 3.05 2jvoA2 PHE 39 HD2 0.03 0.14 -0.07 -0.04 7.28 7.33 2jvoA2 PHE 39 HE2 -0.91 0.08 -0.13 -0.04 7.38 6.38 2jvoA2 PHE 39 HZ -0.29 -0.02 -0.07 -0.04 7.32 6.90 2jvoA2 PRO 40 HA 0.05 0.25 0.76 -0.51 4.44 4.99 2jvoA2 PRO 40 HB2 0.05 -0.02 0.00 -0.04 2.28 2.27 2jvoA2 PRO 40 HB3 0.03 0.04 0.15 -0.04 2.02 2.20 2jvoA2 PRO 40 HG2 0.07 0.04 0.04 -0.04 2.03 2.14 2jvoA2 PRO 40 HG3 0.06 0.12 0.04 -0.04 2.03 2.20 2jvoA2 PRO 40 HD2 0.18 0.04 0.15 -0.04 3.68 4.01 2jvoA2 PRO 40 HD3 0.14 0.23 0.14 -0.04 3.65 4.12 2jvoA2 LEU 41 H 0.00 0.20 0.10 -0.55 8.37 8.13 2jvoA2 LEU 41 HA -0.02 0.06 0.58 -0.75 4.35 4.21 2jvoA2 LEU 41 HB2 -0.01 0.02 0.17 -0.04 1.64 1.78 2jvoA2 LEU 41 HB3 -0.02 0.05 0.22 -0.04 1.64 1.85 2jvoA2 LEU 41 HG -0.05 -0.06 0.12 -0.04 1.64 1.61 2jvoA2 LEU 41 HD13 -0.06 0.02 0.01 -0.04 0.93 0.85 2jvoA2 LEU 41 HD23 -0.03 0.02 0.05 -0.04 0.89 0.89 2jvoA2 ASP 42 H 0.01 0.52 -0.82 -0.55 8.40 7.56 2jvoA2 ASP 42 HA -0.02 0.16 0.64 -0.75 4.63 4.65 2jvoA2 ASP 42 HB2 0.01 -0.00 0.09 -0.04 2.71 2.76 2jvoA2 ASP 42 HB3 0.02 0.02 -0.18 -0.04 2.70 2.51 2jvoA2 VAL 43 H -0.10 0.23 0.08 -0.55 8.24 7.89 2jvoA2 VAL 43 HA -0.30 0.07 0.82 -0.75 4.13 3.96 2jvoA2 VAL 43 HB -1.15 0.01 -0.00 -0.04 2.12 0.93 2jvoA2 VAL 43 HG13 -0.19 0.07 -0.14 -0.04 0.97 0.67 2jvoA2 VAL 43 HG23 -0.78 -0.02 -0.11 -0.04 0.95 -0.01 2jvoA2 GLN 44 H -0.20 0.14 0.19 -0.55 8.47 8.05 2jvoA2 GLN 44 HA -0.09 0.23 0.54 -0.75 4.36 4.29 2jvoA2 GLN 44 HB2 -0.07 -0.08 -0.03 -0.04 2.15 1.93 2jvoA2 GLN 44 HB3 -0.06 -0.06 0.13 -0.04 2.02 1.99 2jvoA2 GLN 44 HG2 -0.04 0.02 -0.10 -0.04 2.40 2.23 2jvoA2 GLN 44 HG3 -0.05 0.15 -0.10 -0.04 2.39 2.35 2jvoA2 GLN 44 HE21 -0.07 -0.18 -0.16 -0.04 6.97 6.51 2jvoA2 GLN 44 HE22 -0.06 0.47 -0.30 -0.04 7.69 7.76 2jvoA2 GLU 45 H -0.07 0.27 0.11 -0.55 8.60 8.36 2jvoA2 GLU 45 HA -0.13 0.07 0.37 -0.75 4.29 3.85 2jvoA2 GLU 45 HB2 -0.08 0.08 0.06 -0.04 2.09 2.12 2jvoA2 GLU 45 HB3 -0.07 0.06 0.10 -0.04 1.99 2.04 2jvoA2 GLU 45 HG2 -0.05 0.04 -0.22 -0.04 2.34 2.08 2jvoA2 GLU 45 HG3 -0.04 0.09 -0.01 -0.04 2.34 2.34 2jvoA2 SER 46 H -0.07 0.09 -0.31 -0.55 8.46 7.63 2jvoA2 SER 46 HA -0.04 0.15 0.47 -0.75 4.49 4.32 2jvoA2 SER 46 HB2 -0.04 -0.01 0.03 -0.04 3.95 3.88 2jvoA2 SER 46 HB3 -0.03 0.08 0.02 -0.04 3.93 3.96 2jvoA2 GLU 47 H -0.10 0.30 -0.12 -0.55 8.60 8.13 2jvoA2 GLU 47 HA -0.04 0.14 0.51 -0.75 4.29 4.14 2jvoA2 GLU 47 HB2 -0.20 -0.17 0.28 -0.04 2.09 1.96 2jvoA2 GLU 47 HB3 -0.22 0.07 0.07 -0.04 1.99 1.87 2jvoA2 GLU 47 HG2 -0.11 0.18 0.14 -0.04 2.34 2.50 2jvoA2 GLU 47 HG3 -0.04 0.05 0.05 -0.04 2.34 2.36 2jvoA2 LEU 48 H -0.13 0.40 -0.02 -0.55 8.37 8.07 2jvoA2 LEU 48 HA 0.10 0.07 0.51 -0.75 4.35 4.28 2jvoA2 LEU 48 HB2 -0.22 0.07 0.08 -0.04 1.64 1.53 2jvoA2 LEU 48 HB3 -0.55 0.01 0.01 -0.04 1.64 1.06 2jvoA2 LEU 48 HG -0.21 0.02 -0.06 -0.04 1.64 1.34 2jvoA2 LEU 48 HD13 -0.20 -0.01 -0.21 -0.04 0.93 0.47 2jvoA2 LEU 48 HD23 -0.11 0.01 -0.06 -0.04 0.89 0.69 2jvoA2 ASN 49 H -0.07 0.33 -0.38 -0.55 8.53 7.86 2jvoA2 ASN 49 HA -0.02 -0.00 0.45 -0.75 4.76 4.44 2jvoA2 ASN 49 HB2 -0.04 -0.02 0.25 -0.04 2.88 3.03 2jvoA2 ASN 49 HB3 -0.02 0.02 0.02 -0.04 2.79 2.77 2jvoA2 ASN 49 HD21 -0.07 0.45 0.08 -0.04 7.03 7.45 2jvoA2 ASN 49 HD22 -0.04 -0.02 -0.03 -0.04 7.74 7.60 2jvoA2 GLU 50 H -0.01 0.35 -0.23 -0.55 8.60 8.16 2jvoA2 GLU 50 HA 0.00 0.05 0.50 -0.75 4.29 4.08 2jvoA2 GLU 50 HB2 0.02 0.06 0.23 -0.04 2.09 2.35 2jvoA2 GLU 50 HB3 0.04 -0.00 0.01 -0.04 1.99 1.99 2jvoA2 GLU 50 HG2 0.00 0.04 0.07 -0.04 2.34 2.41 2jvoA2 GLU 50 HG3 0.02 -0.05 0.05 -0.04 2.34 2.32 2jvoA2 ILE 51 H 0.06 0.38 -0.18 -0.55 8.25 7.96 2jvoA2 ILE 51 HA -0.01 0.11 0.48 -0.75 4.18 4.00 2jvoA2 ILE 51 HB 0.23 -0.02 0.18 -0.04 1.89 2.24 2jvoA2 ILE 51 HG12 0.16 0.00 -0.02 -0.04 1.49 1.59 2jvoA2 ILE 51 HG13 0.07 0.04 -0.01 -0.04 1.21 1.26 2jvoA2 ILE 51 HG23 -0.11 -0.01 -0.10 -0.04 0.93 0.66 2jvoA2 ILE 51 HD13 -0.23 -0.04 -0.09 -0.04 0.88 0.47 2jvoA2 PHE 52 H 0.17 0.69 0.09 -0.55 8.34 8.73 2jvoA2 PHE 52 HA -1.60 0.07 0.51 -0.75 4.62 2.85 2jvoA2 PHE 52 HB2 -0.09 0.16 0.01 -0.04 3.15 3.19 2jvoA2 PHE 52 HB3 0.03 -0.12 0.00 -0.04 3.06 2.94 2jvoA2 PHE 52 HD2 0.18 0.03 0.02 -0.04 7.28 7.47 2jvoA2 PHE 52 HE2 0.04 -0.04 -0.06 -0.04 7.38 7.28 2jvoA2 PHE 52 HZ 0.07 -0.01 -0.09 -0.04 7.32 7.25 2jvoA2 GLY 53 H -0.06 0.35 -0.02 -0.55 8.43 8.15 2jvoA2 GLY 53 HA2 0.00 -0.03 0.49 -0.51 4.01 3.97 2jvoA2 GLY 53 HA3 -0.03 0.20 0.34 -0.51 4.01 4.01 2jvoA2 PRO 54 HA 0.01 0.05 0.40 -0.51 4.44 4.39 2jvoA2 PRO 54 HB2 0.03 0.04 -0.09 -0.04 2.28 2.21 2jvoA2 PRO 54 HB3 0.04 -0.02 0.04 -0.04 2.02 2.04 2jvoA2 PRO 54 HG2 -0.09 0.12 -0.01 -0.04 2.03 2.00 2jvoA2 PRO 54 HG3 -0.04 -0.00 -0.02 -0.04 2.03 1.92 2jvoA2 PRO 54 HD2 -0.58 0.14 -0.50 -0.04 3.68 2.70 2jvoA2 PRO 54 HD3 -0.16 0.16 -0.33 -0.04 3.65 3.29 2jvoA2 PHE 55 H -0.30 0.34 -0.39 -0.55 8.34 7.44 2jvoA2 PHE 55 HA 0.03 0.05 0.49 -0.75 4.62 4.44 2jvoA2 PHE 55 HB2 0.25 -0.00 0.07 -0.04 3.15 3.43 2jvoA2 PHE 55 HB3 0.06 -0.09 0.00 -0.04 3.06 2.99 2jvoA2 PHE 55 HD2 0.28 -0.04 -0.12 -0.04 7.28 7.36 2jvoA2 PHE 55 HE2 -0.51 -0.03 -0.05 -0.04 7.38 6.74 2jvoA2 PHE 55 HZ -0.25 0.00 -0.06 -0.04 7.32 6.98 2jvoA2 GLY 56 H 0.19 0.37 -0.03 -0.55 8.43 8.41 2jvoA2 GLY 56 HA2 0.09 0.15 0.28 -0.51 4.01 4.01 2jvoA2 GLY 56 HA3 0.09 0.17 0.64 -0.51 4.01 4.40 2jvoA2 PRO 57 HA 0.12 0.18 0.22 -0.51 4.44 4.44 2jvoA2 PRO 57 HB2 0.08 -0.09 0.17 -0.04 2.28 2.41 2jvoA2 PRO 57 HB3 0.04 0.06 0.06 -0.04 2.02 2.14 2jvoA2 PRO 57 HG2 -0.32 -0.06 -0.07 -0.04 2.03 1.54 2jvoA2 PRO 57 HG3 -0.13 -0.01 0.03 -0.04 2.03 1.87 2jvoA2 PRO 57 HD2 0.03 0.07 -0.35 -0.04 3.68 3.39 2jvoA2 PRO 57 HD3 0.02 0.26 0.14 -0.04 3.65 4.03 2jvoA2 MET 58 H 0.37 0.19 -0.55 -0.55 8.47 7.94 2jvoA2 MET 58 HA 0.17 -0.00 0.43 -0.75 4.52 4.37 2jvoA2 MET 58 HB2 -0.07 -0.01 -0.01 -0.04 2.15 2.02 2jvoA2 MET 58 HB3 0.24 -0.03 -0.01 -0.04 2.03 2.19 2jvoA2 MET 58 HG2 0.16 0.14 -0.10 -0.04 2.63 2.79 2jvoA2 MET 58 HG3 0.05 0.01 0.03 -0.04 2.56 2.61 2jvoA2 MET 58 HE3 -0.20 -0.03 -0.27 -0.04 2.10 1.56 2jvoA2 LYS 59 H 0.17 0.29 0.61 -0.55 8.42 8.94 2jvoA2 LYS 59 HA 0.07 0.07 0.42 -0.75 4.32 4.13 2jvoA2 LYS 59 HB2 0.20 0.11 0.33 -0.04 1.87 2.47 2jvoA2 LYS 59 HB3 0.11 0.00 0.04 -0.04 1.79 1.90 2jvoA2 LYS 59 HG2 0.07 0.03 0.07 -0.04 1.46 1.58 2jvoA2 LYS 59 HG3 0.10 -0.16 0.03 -0.04 1.46 1.39 2jvoA2 LYS 59 HD2 0.03 0.01 -0.19 -0.04 1.69 1.51 2jvoA2 LYS 59 HD3 0.05 -0.02 -0.09 -0.04 1.68 1.58 2jvoA2 LYS 59 HE2 0.07 0.02 -0.54 -0.04 2.99 2.50 2jvoA2 LYS 59 HE3 0.04 0.02 -0.43 -0.04 2.99 2.57 2jvoA2 GLU 60 H -0.06 0.44 0.23 -0.55 8.60 8.66 2jvoA2 GLU 60 HA -0.04 0.14 0.49 -0.75 4.29 4.13 2jvoA2 GLU 60 HB2 -0.01 -0.04 -0.19 -0.04 2.09 1.81 2jvoA2 GLU 60 HB3 -0.03 0.02 -0.09 -0.04 1.99 1.85 2jvoA2 GLU 60 HG2 -0.01 0.20 0.14 -0.04 2.34 2.63 2jvoA2 GLU 60 HG3 -0.01 -0.01 -0.04 -0.04 2.34 2.23 2jvoA2 VAL 61 H -0.04 0.26 0.08 -0.55 8.24 7.99 2jvoA2 VAL 61 HA -0.10 0.07 0.73 -0.75 4.13 4.08 2jvoA2 VAL 61 HB -0.07 0.00 0.05 -0.04 2.12 2.06 2jvoA2 VAL 61 HG13 -0.15 -0.02 -0.12 -0.04 0.97 0.64 2jvoA2 VAL 61 HG23 -0.13 0.03 -0.32 -0.04 0.95 0.49 2jvoA2 LYS 62 H 0.04 0.46 0.06 -0.55 8.42 8.43 2jvoA2 LYS 62 HA 0.02 0.13 0.88 -0.75 4.32 4.60 2jvoA2 LYS 62 HB2 0.16 -0.02 0.21 -0.04 1.87 2.18 2jvoA2 LYS 62 HB3 -0.01 0.02 0.01 -0.04 1.79 1.76 2jvoA2 LYS 62 HG2 -0.01 -0.15 -0.40 -0.04 1.46 0.86 2jvoA2 LYS 62 HG3 -0.02 0.06 -0.06 -0.04 1.46 1.39 2jvoA2 LYS 62 HD2 -0.05 -0.01 -0.08 -0.04 1.69 1.51 2jvoA2 LYS 62 HD3 -0.09 0.00 -0.04 -0.04 1.68 1.51 2jvoA2 LYS 62 HE2 -0.04 -0.01 0.00 -0.04 2.99 2.90 2jvoA2 LYS 62 HE3 -0.02 -0.01 0.07 -0.04 2.99 2.98 2jvoA2 ILE 63 H 0.04 0.20 0.12 -0.55 8.25 8.07 2jvoA2 ILE 63 HA 0.11 0.29 0.91 -0.75 4.18 4.73 2jvoA2 ILE 63 HB 0.01 -0.01 0.13 -0.04 1.89 1.97 2jvoA2 ILE 63 HG12 -0.02 0.03 -0.14 -0.04 1.49 1.33 2jvoA2 ILE 63 HG13 -0.04 -0.15 0.01 -0.04 1.21 0.99 2jvoA2 ILE 63 HG23 -0.02 0.01 -0.04 -0.04 0.93 0.85 2jvoA2 ILE 63 HD13 -0.07 -0.00 -0.32 -0.04 0.88 0.46 2jvoA2 LEU 64 H 0.19 0.80 0.28 -0.55 8.37 9.09 2jvoA2 LEU 64 HA 0.06 0.11 0.72 -0.75 4.35 4.48 2jvoA2 LEU 64 HB2 0.42 0.05 -0.13 -0.04 1.64 1.94 2jvoA2 LEU 64 HB3 0.15 -0.06 0.09 -0.04 1.64 1.77 2jvoA2 LEU 64 HG 0.10 0.04 -0.17 -0.04 1.64 1.57 2jvoA2 LEU 64 HD13 0.23 0.03 -0.53 -0.04 0.93 0.62 2jvoA2 LEU 64 HD23 0.20 0.01 -0.10 -0.04 0.89 0.95 2jvoA2 ASN 65 H -0.03 0.13 0.12 -0.55 8.53 8.20 2jvoA2 ASN 65 HA -0.11 -0.01 0.47 -0.75 4.76 4.35 2jvoA2 ASN 65 HB2 -0.25 0.07 0.05 -0.04 2.88 2.71 2jvoA2 ASN 65 HB3 -0.10 0.01 0.14 -0.04 2.79 2.79 2jvoA2 ASN 65 HD21 -0.63 0.05 0.09 -0.04 7.03 6.50 2jvoA2 ASN 65 HD22 0.04 0.03 0.03 -0.04 7.74 7.79 2jvoA2 GLY 66 H -0.10 0.07 0.15 -0.55 8.43 8.01 2jvoA2 GLY 66 HA2 0.02 0.10 0.03 -0.51 4.01 3.65 2jvoA2 GLY 66 HA3 -0.20 0.08 0.35 -0.51 4.01 3.74 2jvoA2 PHE 67 H -0.01 0.24 -0.83 -0.55 8.34 7.19 2jvoA2 PHE 67 HA 0.05 0.22 0.89 -0.75 4.62 5.02 2jvoA2 PHE 67 HB2 0.26 -0.15 -0.20 -0.04 3.15 3.02 2jvoA2 PHE 67 HB3 -0.27 -0.01 -0.12 -0.04 3.06 2.61 2jvoA2 PHE 67 HD2 0.21 0.02 -0.24 -0.04 7.28 7.24 2jvoA2 PHE 67 HE2 0.11 -0.01 -0.02 -0.04 7.38 7.42 2jvoA2 PHE 67 HZ 0.10 -0.05 -0.01 -0.04 7.32 7.32 2jvoA2 ALA 68 H 0.06 0.62 0.31 -0.55 8.40 8.84 2jvoA2 ALA 68 HA 0.12 0.24 0.79 -0.75 4.34 4.74 2jvoA2 ALA 68 HB3 0.03 -0.01 0.01 -0.04 1.41 1.40 2jvoA2 PHE 69 H 0.30 0.60 0.17 -0.55 8.34 8.86 2jvoA2 PHE 69 HA 0.10 0.30 0.94 -0.75 4.62 5.21 2jvoA2 PHE 69 HB2 -0.04 -0.07 0.13 -0.04 3.15 3.14 2jvoA2 PHE 69 HB3 -0.06 0.04 0.01 -0.04 3.06 3.01 2jvoA2 PHE 69 HD2 -0.24 0.10 -0.14 -0.04 7.28 6.97 2jvoA2 PHE 69 HE2 -0.34 0.00 -0.19 -0.04 7.38 6.81 2jvoA2 PHE 69 HZ 0.03 0.02 -0.11 -0.04 7.32 7.22 2jvoA2 VAL 70 H 0.08 0.66 0.21 -0.55 8.24 8.63 2jvoA2 VAL 70 HA -0.14 0.22 0.90 -0.75 4.13 4.35 2jvoA2 VAL 70 HB -0.15 -0.05 0.10 -0.04 2.12 1.97 2jvoA2 VAL 70 HG13 -0.74 -0.01 0.12 -0.04 0.97 0.30 2jvoA2 VAL 70 HG23 -0.59 0.00 -0.02 -0.04 0.95 0.30 2jvoA2 GLU 71 H -0.27 0.57 0.37 -0.55 8.60 8.73 2jvoA2 GLU 71 HA -0.12 0.27 0.97 -0.75 4.29 4.65 2jvoA2 GLU 71 HB2 -0.03 0.06 -0.54 -0.04 2.09 1.54 2jvoA2 GLU 71 HB3 -0.05 -0.13 -0.08 -0.04 1.99 1.69 2jvoA2 GLU 71 HG2 0.03 0.04 -0.17 -0.04 2.34 2.20 2jvoA2 GLU 71 HG3 0.03 0.06 0.02 -0.04 2.34 2.41 2jvoA2 PHE 72 H 0.11 0.65 0.38 -0.55 8.34 8.92 2jvoA2 PHE 72 HA 0.06 0.09 0.85 -0.75 4.62 4.87 2jvoA2 PHE 72 HB2 0.08 0.17 0.16 -0.04 3.15 3.52 2jvoA2 PHE 72 HB3 0.08 -0.11 0.19 -0.04 3.06 3.18 2jvoA2 PHE 72 HD2 0.12 0.11 -0.29 -0.04 7.28 7.18 2jvoA2 PHE 72 HE2 0.21 0.01 -0.30 -0.04 7.38 7.26 2jvoA2 PHE 72 HZ 0.50 0.06 -0.15 -0.04 7.32 7.68 2jvoA2 GLU 73 H 0.20 0.16 0.22 -0.55 8.60 8.63 2jvoA2 GLU 73 HA 0.08 0.21 0.78 -0.75 4.29 4.61 2jvoA2 GLU 73 HB2 0.05 0.02 0.17 -0.04 2.09 2.29 2jvoA2 GLU 73 HB3 0.07 0.04 0.07 -0.04 1.99 2.13 2jvoA2 GLU 73 HG2 0.09 -0.02 0.14 -0.04 2.34 2.52 2jvoA2 GLU 73 HG3 0.05 -0.02 -0.05 -0.04 2.34 2.28 2jvoA2 GLU 74 H 0.12 0.06 0.01 -0.55 8.60 8.24 2jvoA2 GLU 74 HA 0.03 0.23 0.44 -0.75 4.29 4.24 2jvoA2 GLU 74 HB2 0.00 -0.14 0.21 -0.04 2.09 2.12 2jvoA2 GLU 74 HB3 0.02 0.20 0.09 -0.04 1.99 2.26 2jvoA2 GLU 74 HG2 -0.01 0.08 0.01 -0.04 2.34 2.39 2jvoA2 GLU 74 HG3 0.02 0.04 -0.10 -0.04 2.34 2.26 2jvoA2 ALA 75 H 0.01 0.21 0.15 -0.55 8.40 8.23 2jvoA2 ALA 75 HA 0.10 0.26 0.77 -0.75 4.34 4.72 2jvoA2 ALA 75 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 2jvoA2 GLU 76 H -0.03 0.07 0.00 -0.55 8.60 8.10 2jvoA2 GLU 76 HA -0.03 0.16 0.64 -0.75 4.29 4.31 2jvoA2 GLU 76 HB2 -0.06 -0.01 0.07 -0.04 2.09 2.05 2jvoA2 GLU 76 HB3 -0.04 0.10 0.05 -0.04 1.99 2.06 2jvoA2 GLU 76 HG2 -0.02 -0.10 0.09 -0.04 2.34 2.27 2jvoA2 GLU 76 HG3 -0.02 0.08 0.04 -0.04 2.34 2.40 2jvoA2 SER 77 H -0.16 -0.01 -0.14 -0.55 8.46 7.60 2jvoA2 SER 77 HA -0.38 0.18 0.42 -0.75 4.49 3.96 2jvoA2 SER 77 HB2 -2.06 0.07 -0.08 -0.04 3.95 1.83 2jvoA2 SER 77 HB3 -0.48 0.05 0.05 -0.04 3.93 3.51 2jvoA2 ALA 78 H -0.06 0.08 -0.26 -0.55 8.40 7.61 2jvoA2 ALA 78 HA 0.38 0.04 0.34 -0.75 4.34 4.35 2jvoA2 ALA 78 HB3 0.33 0.06 0.08 -0.04 1.41 1.84 2jvoA2 ALA 79 H 0.03 0.46 -0.22 -0.55 8.40 8.12 2jvoA2 ALA 79 HA -0.02 0.01 0.34 -0.75 4.34 3.91 2jvoA2 ALA 79 HB3 -0.01 0.03 0.16 -0.04 1.41 1.56 2jvoA2 LYS 80 H -0.11 0.54 -0.18 -0.55 8.42 8.11 2jvoA2 LYS 80 HA -0.12 0.05 0.50 -0.75 4.32 4.00 2jvoA2 LYS 80 HB2 -0.10 0.01 0.06 -0.04 1.87 1.79 2jvoA2 LYS 80 HB3 -0.09 -0.00 0.10 -0.04 1.79 1.76 2jvoA2 LYS 80 HG2 -0.19 0.00 0.20 -0.04 1.46 1.43 2jvoA2 LYS 80 HG3 -0.28 0.01 -0.08 -0.04 1.46 1.07 2jvoA2 LYS 80 HD2 0.05 -0.00 0.09 -0.04 1.69 1.79 2jvoA2 LYS 80 HD3 0.01 0.02 0.04 -0.04 1.68 1.71 2jvoA2 LYS 80 HE2 -0.05 -0.05 -0.02 -0.04 2.99 2.83 2jvoA2 LYS 80 HE3 -0.11 -0.16 -0.04 -0.04 2.99 2.64 2jvoA2 ALA 81 H -0.24 0.55 -0.16 -0.55 8.40 8.00 2jvoA2 ALA 81 HA -1.41 0.03 0.31 -0.75 4.34 2.51 2jvoA2 ALA 81 HB3 0.01 -0.00 0.03 -0.04 1.41 1.41 2jvoA2 ILE 82 H -0.10 0.72 -0.15 -0.55 8.25 8.18 2jvoA2 ILE 82 HA -0.00 -0.01 0.45 -0.75 4.18 3.87 2jvoA2 ILE 82 HB -0.11 0.14 0.17 -0.04 1.89 2.05 2jvoA2 ILE 82 HG12 -0.19 0.04 0.09 -0.04 1.49 1.39 2jvoA2 ILE 82 HG13 -0.04 -0.03 -0.10 -0.04 1.21 1.00 2jvoA2 ILE 82 HG23 -0.23 -0.02 -0.07 -0.04 0.93 0.57 2jvoA2 ILE 82 HD13 -0.18 -0.04 -0.24 -0.04 0.88 0.37 2jvoA2 GLU 83 H -0.11 0.53 -0.04 -0.55 8.60 8.43 2jvoA2 GLU 83 HA -0.05 0.02 0.32 -0.75 4.29 3.83 2jvoA2 GLU 83 HB2 -0.08 0.06 0.16 -0.04 2.09 2.20 2jvoA2 GLU 83 HB3 -0.05 -0.04 0.10 -0.04 1.99 1.96 2jvoA2 GLU 83 HG2 -0.07 0.09 0.10 -0.04 2.34 2.42 2jvoA2 GLU 83 HG3 -0.05 -0.07 0.02 -0.04 2.34 2.21 2jvoA2 GLU 84 H -0.18 0.39 -0.41 -0.55 8.60 7.85 2jvoA2 GLU 84 HA -0.01 0.01 0.47 -0.75 4.29 4.01 2jvoA2 GLU 84 HB2 -0.50 0.04 0.14 -0.04 2.09 1.74 2jvoA2 GLU 84 HB3 0.16 -0.05 -0.02 -0.04 1.99 2.04 2jvoA2 GLU 84 HG2 -0.11 0.03 -0.04 -0.04 2.34 2.18 2jvoA2 GLU 84 HG3 -0.24 -0.10 -0.15 -0.04 2.34 1.81 2jvoA2 VAL 85 H -0.09 0.47 0.10 -0.55 8.24 8.17 2jvoA2 VAL 85 HA 0.03 0.10 0.72 -0.75 4.13 4.23 2jvoA2 VAL 85 HB 0.11 0.12 -0.34 -0.04 2.12 1.97 2jvoA2 VAL 85 HG13 -0.08 -0.01 -0.07 -0.04 0.97 0.77 2jvoA2 VAL 85 HG23 0.04 -0.04 0.03 -0.04 0.95 0.94 2jvoA2 HIS 86 H 0.03 0.54 0.31 -0.55 8.41 8.75 2jvoA2 HIS 86 HA -0.06 -0.16 0.56 -0.75 4.63 4.21 2jvoA2 HIS 86 HB2 -0.08 0.02 0.27 -0.04 3.26 3.43 2jvoA2 HIS 86 HB3 -0.07 0.10 0.21 -0.04 3.20 3.40 2jvoA2 HIS 86 HD2 -0.06 0.00 -0.32 -0.04 6.97 6.55 2jvoA2 HIS 86 HE1 -0.06 -0.09 -0.08 -0.04 7.75 7.48 2jvoA2 GLY 87 H -0.28 0.24 0.36 -0.55 8.43 8.21 2jvoA2 GLY 87 HA2 -0.17 0.03 0.37 -0.51 4.01 3.73 2jvoA2 GLY 87 HA3 0.00 0.08 0.43 -0.51 4.01 4.01 2jvoA2 LYS 88 H -0.05 0.22 -0.42 -0.55 8.42 7.62 2jvoA2 LYS 88 HA -0.02 0.06 0.54 -0.75 4.32 4.15 2jvoA2 LYS 88 HB2 0.01 0.15 0.08 -0.04 1.87 2.06 2jvoA2 LYS 88 HB3 0.03 -0.02 -0.08 -0.04 1.79 1.67 2jvoA2 LYS 88 HG2 0.03 0.12 0.01 -0.04 1.46 1.58 2jvoA2 LYS 88 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 2jvoA2 LYS 88 HD2 0.01 -0.03 -0.29 -0.04 1.69 1.33 2jvoA2 LYS 88 HD3 0.01 -0.10 -0.66 -0.04 1.68 0.89 2jvoA2 LYS 88 HE2 0.01 0.24 -0.51 -0.04 2.99 2.69 2jvoA2 LYS 88 HE3 0.01 -0.09 -0.12 -0.04 2.99 2.75 2jvoA2 SER 89 H -0.03 0.16 0.06 -0.55 8.46 8.11 2jvoA2 SER 89 HA -0.05 0.09 0.13 -0.75 4.49 3.91 2jvoA2 SER 89 HB2 -0.05 0.02 -0.24 -0.04 3.95 3.63 2jvoA2 SER 89 HB3 -0.05 0.04 -0.10 -0.04 3.93 3.79 2jvoA2 PHE 90 H 0.02 0.41 0.28 -0.55 8.34 8.51 2jvoA2 PHE 90 HA -0.03 0.11 0.78 -0.75 4.62 4.72 2jvoA2 PHE 90 HB2 -0.06 0.04 0.02 -0.04 3.15 3.10 2jvoA2 PHE 90 HB3 -0.28 0.00 0.10 -0.04 3.06 2.84 2jvoA2 PHE 90 HD2 0.04 0.03 -0.15 -0.04 7.28 7.16 2jvoA2 PHE 90 HE2 0.20 0.01 -0.02 -0.04 7.38 7.53 2jvoA2 PHE 90 HZ 0.13 0.00 -0.01 -0.04 7.32 7.40 2jvoA2 ALA 91 H -0.61 0.16 0.08 -0.55 8.40 7.48 2jvoA2 ALA 91 HA -0.09 0.02 0.37 -0.75 4.34 3.89 2jvoA2 ALA 91 HB3 0.20 0.03 -0.03 -0.04 1.41 1.57 2jvoA2 ASN 92 H -0.03 0.47 0.40 -0.55 8.53 8.82 2jvoA2 ASN 92 HA -0.04 0.07 0.45 -0.75 4.76 4.48 2jvoA2 ASN 92 HB2 -0.02 -0.03 0.12 -0.04 2.88 2.91 2jvoA2 ASN 92 HB3 -0.01 0.04 -0.14 -0.04 2.79 2.64 2jvoA2 ASN 92 HD21 0.01 0.19 0.01 -0.04 7.03 7.21 2jvoA2 ASN 92 HD22 0.02 -0.12 -0.16 -0.04 7.74 7.44 2jvoA2 GLN 93 H -0.06 0.48 0.23 -0.55 8.47 8.58 2jvoA2 GLN 93 HA -0.06 0.10 0.61 -0.75 4.36 4.25 2jvoA2 GLN 93 HB2 -0.08 0.03 0.14 -0.04 2.15 2.20 2jvoA2 GLN 93 HB3 -0.05 0.08 -0.17 -0.04 2.02 1.84 2jvoA2 GLN 93 HG2 -0.08 -0.08 0.07 -0.04 2.40 2.28 2jvoA2 GLN 93 HG3 -0.12 0.04 -0.05 -0.04 2.39 2.21 2jvoA2 GLN 93 HE21 -0.03 0.42 0.19 -0.04 6.97 7.51 2jvoA2 GLN 93 HE22 0.00 -0.07 0.03 -0.04 7.69 7.61 2jvoA2 PRO 94 HA -0.10 0.23 0.62 -0.51 4.44 4.68 2jvoA2 PRO 94 HB2 -0.16 0.04 -0.02 -0.04 2.28 2.11 2jvoA2 PRO 94 HB3 -0.09 0.13 -0.23 -0.04 2.02 1.79 2jvoA2 PRO 94 HG2 -0.12 0.01 0.05 -0.04 2.03 1.93 2jvoA2 PRO 94 HG3 -0.08 0.05 0.04 -0.04 2.03 2.00 2jvoA2 PRO 94 HD2 -0.08 0.10 0.22 -0.04 3.68 3.88 2jvoA2 PRO 94 HD3 -0.07 0.12 0.11 -0.04 3.65 3.77 2jvoA2 LEU 95 H -0.14 0.42 0.34 -0.55 8.37 8.44 2jvoA2 LEU 95 HA -0.24 0.03 0.74 -0.75 4.35 4.12 2jvoA2 LEU 95 HB2 -0.13 0.17 0.31 -0.04 1.64 1.95 2jvoA2 LEU 95 HB3 -0.13 -0.12 0.03 -0.04 1.64 1.38 2jvoA2 LEU 95 HG -0.04 -0.02 0.03 -0.04 1.64 1.57 2jvoA2 LEU 95 HD13 -0.24 -0.02 0.03 -0.04 0.93 0.65 2jvoA2 LEU 95 HD23 0.04 0.03 0.11 -0.04 0.89 1.02 2jvoA2 GLU 96 H -0.25 0.46 0.28 -0.55 8.60 8.54 2jvoA2 GLU 96 HA -0.46 0.15 0.78 -0.75 4.29 4.00 2jvoA2 GLU 96 HB2 -0.33 0.06 -0.08 -0.04 2.09 1.71 2jvoA2 GLU 96 HB3 -0.43 0.10 0.21 -0.04 1.99 1.83 2jvoA2 GLU 96 HG2 0.09 -0.16 0.14 -0.04 2.34 2.36 2jvoA2 GLU 96 HG3 -0.01 0.02 0.05 -0.04 2.34 2.35 2jvoA2 VAL 97 H -0.14 0.19 -0.23 -0.55 8.24 7.51 2jvoA2 VAL 97 HA 0.13 -0.18 0.45 -0.75 4.13 3.77 2jvoA2 VAL 97 HB 0.07 0.03 0.03 -0.04 2.12 2.20 2jvoA2 VAL 97 HG13 0.01 0.05 -0.36 -0.04 0.97 0.63 2jvoA2 VAL 97 HG23 -0.03 0.02 -0.20 -0.04 0.95 0.69 2jvoA2 VAL 98 H 0.16 0.27 0.25 -0.55 8.24 8.37 2jvoA2 VAL 98 HA -0.09 0.18 0.69 -0.75 4.13 4.16 2jvoA2 VAL 98 HB 0.21 0.04 -0.99 -0.04 2.12 1.34 2jvoA2 VAL 98 HG13 0.15 0.01 0.06 -0.04 0.97 1.14 2jvoA2 VAL 98 HG23 -0.23 0.05 -0.02 -0.04 0.95 0.70 2jvoA2 TYR 99 H 0.06 0.18 0.07 -0.55 8.29 8.04 2jvoA2 TYR 99 HA 0.08 -0.05 0.60 -0.75 4.56 4.44 2jvoA2 TYR 99 HB2 0.05 0.08 0.04 -0.04 3.06 3.19 2jvoA2 TYR 99 HB3 0.05 -0.24 0.12 -0.04 2.98 2.87 2jvoA2 TYR 99 HD2 0.05 0.08 -0.31 -0.04 7.15 6.93 2jvoA2 TYR 99 HE2 0.02 0.08 -0.07 -0.04 6.85 6.84 2jvoA2 SER 100 H 0.20 0.42 -0.10 -0.55 8.46 8.43 2jvoA2 SER 100 HA 0.22 -0.02 0.35 -0.75 4.49 4.28 2jvoA2 SER 100 HB2 0.21 -0.02 -0.25 -0.04 3.95 3.84 2jvoA2 SER 100 HB3 0.11 -0.06 -0.12 -0.04 3.93 3.82 2jvoA2 LYS 101 H 0.16 -0.00 -0.05 -0.55 8.42 7.98 2jvoA2 LYS 101 HA 0.05 0.08 0.56 -0.75 4.32 4.26 2jvoA2 LYS 101 HB2 0.07 -0.08 0.17 -0.04 1.87 1.99 2jvoA2 LYS 101 HB3 0.10 -0.04 0.09 -0.04 1.79 1.90 2jvoA2 LYS 101 HG2 0.12 -0.03 0.01 -0.04 1.46 1.52 2jvoA2 LYS 101 HG3 0.20 0.06 -0.10 -0.04 1.46 1.58 2jvoA2 LYS 101 HD2 0.09 -0.02 -0.02 -0.04 1.69 1.70 2jvoA2 LYS 101 HD3 0.08 -0.05 0.01 -0.04 1.68 1.68 2jvoA2 LYS 101 HE2 0.08 -0.11 -0.04 -0.04 2.99 2.87 2jvoA2 LYS 101 HE3 0.09 -0.03 -0.04 -0.04 2.99 2.97 2jvoA2 LEU 102 H 0.03 0.03 0.11 -0.55 8.37 7.99 2jvoA2 LEU 102 HA -0.05 0.12 0.34 -0.75 4.35 4.01 2jvoA2 LEU 102 HB2 0.04 -0.06 0.06 -0.04 1.64 1.64 2jvoA2 LEU 102 HB3 0.01 0.01 0.04 -0.04 1.64 1.66 2jvoA2 LEU 102 HG 0.01 -0.04 0.11 -0.04 1.64 1.69 2jvoA2 LEU 102 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2jvoA2 LEU 102 HD23 -0.01 0.02 0.03 -0.04 0.89 0.88 2jvoA2 PRO 103 HA -0.11 0.11 0.27 -0.51 4.44 4.20 2jvoA2 PRO 103 HB2 0.05 -0.01 -0.04 -0.04 2.28 2.25 2jvoA2 PRO 103 HB3 0.07 0.04 0.07 -0.04 2.02 2.17 2jvoA2 PRO 103 HG2 -0.05 0.01 0.03 -0.04 2.03 1.99 2jvoA2 PRO 103 HG3 -0.15 0.07 0.03 -0.04 2.03 1.94 2jvoA2 PRO 103 HD2 -0.03 0.05 0.16 -0.04 3.68 3.82 2jvoA2 PRO 103 HD3 -0.11 0.15 0.16 -0.04 3.65 3.81 2jvoA2 ALA 104 H 0.07 -0.06 -0.71 -0.55 8.40 7.16 2jvoA2 ALA 104 HA 0.08 0.20 0.55 -0.75 4.34 4.41 2jvoA2 ALA 104 HB3 0.05 0.00 -0.02 -0.04 1.41 1.40