============================================================================= 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 5.206 -2.269 5.844 -99.200 -91.000 PHE 12 1.000 -1.159 -8.390 -0.675 -99.200 -91.000 PHE 25 1.000 -3.128 -0.087 -2.890 -99.200 -91.000 PHE 28 1.000 -7.636 2.630 -2.131 -99.200 -91.000 PHE 40 1.000 7.713 -8.152 2.284 -99.200 -91.000 PHE 42 1.000 7.558 -1.879 0.870 -99.200 -91.000 PHE 45 1.000 -2.375 6.271 -2.392 -99.200 -91.000 HIS 59 0.900 -3.561 0.877 8.693 -99.200 -91.000 PHE 63 1.000 -5.625 -9.606 -0.444 -99.200 -91.000 TYR 72 0.840 0.434 9.781 7.093 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvoA5 GLU 28 H -0.02 0.20 -0.07 -0.55 8.60 8.17 2jvoA5 GLU 28 HA 0.01 0.02 0.21 -0.75 4.29 3.78 2jvoA5 GLU 28 HB2 0.07 0.02 -0.03 -0.04 2.09 2.11 2jvoA5 GLU 28 HB3 0.03 0.05 0.05 -0.04 1.99 2.08 2jvoA5 GLU 28 HG2 0.02 0.05 0.05 -0.04 2.34 2.41 2jvoA5 GLU 28 HG3 -0.04 0.07 0.05 -0.04 2.34 2.38 2jvoA5 LEU 29 H -0.03 -0.11 0.09 -0.55 8.37 7.77 2jvoA5 LEU 29 HA 0.02 0.21 0.73 -0.75 4.35 4.56 2jvoA5 LEU 29 HB2 0.12 0.03 -0.19 -0.04 1.64 1.55 2jvoA5 LEU 29 HB3 0.17 -0.24 0.14 -0.04 1.64 1.67 2jvoA5 LEU 29 HG 0.17 0.05 -0.01 -0.04 1.64 1.81 2jvoA5 LEU 29 HD13 0.05 -0.02 -0.27 -0.04 0.93 0.64 2jvoA5 LEU 29 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 2jvoA5 SER 30 H -0.08 -0.26 0.25 -0.55 8.46 7.81 2jvoA5 SER 30 HA -0.05 0.17 0.42 -0.75 4.49 4.28 2jvoA5 SER 30 HB2 0.05 -0.06 -0.26 -0.04 3.95 3.64 2jvoA5 SER 30 HB3 0.00 -0.08 0.02 -0.04 3.93 3.82 2jvoA5 ASN 31 H -0.47 -0.14 0.23 -0.55 8.53 7.61 2jvoA5 ASN 31 HA -2.01 0.04 0.39 -0.75 4.76 2.42 2jvoA5 ASN 31 HB2 -0.37 -0.01 0.19 -0.04 2.88 2.65 2jvoA5 ASN 31 HB3 -0.50 -0.01 0.11 -0.04 2.79 2.36 2jvoA5 ASN 31 HD21 -0.16 -0.14 -0.21 -0.04 7.03 6.48 2jvoA5 ASN 31 HD22 -0.09 0.09 -0.15 -0.04 7.74 7.55 2jvoA5 THR 32 H -0.06 0.42 -0.45 -0.55 8.28 7.64 2jvoA5 THR 32 HA 0.20 0.11 0.81 -0.75 4.39 4.76 2jvoA5 THR 32 HB 0.22 -0.17 0.08 -0.04 4.32 4.42 2jvoA5 THR 32 HG23 0.03 0.05 -0.36 -0.04 1.22 0.90 2jvoA5 ARG 33 H 0.16 0.31 0.20 -0.55 8.46 8.57 2jvoA5 ARG 33 HA -0.09 0.30 0.90 -0.75 4.34 4.70 2jvoA5 ARG 33 HB2 0.08 -0.15 0.02 -0.04 1.90 1.81 2jvoA5 ARG 33 HB3 0.08 0.08 -0.17 -0.04 1.80 1.75 2jvoA5 ARG 33 HG2 0.01 0.16 -0.08 -0.04 1.67 1.72 2jvoA5 ARG 33 HG3 0.01 -0.11 -0.23 -0.04 1.67 1.29 2jvoA5 ARG 33 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 2jvoA5 ARG 33 HD3 0.03 0.09 -0.06 -0.04 3.22 3.24 2jvoA5 LEU 34 H -0.05 0.70 0.14 -0.55 8.37 8.62 2jvoA5 LEU 34 HA 0.14 -0.19 0.69 -0.75 4.35 4.24 2jvoA5 LEU 34 HB2 0.32 -0.04 0.08 -0.04 1.64 1.96 2jvoA5 LEU 34 HB3 0.24 0.01 -0.06 -0.04 1.64 1.79 2jvoA5 LEU 34 HG 0.32 0.07 -0.16 -0.04 1.64 1.82 2jvoA5 LEU 34 HD13 0.12 -0.02 -0.41 -0.04 0.93 0.58 2jvoA5 LEU 34 HD23 -0.91 0.05 -0.27 -0.04 0.89 -0.28 2jvoA5 PHE 35 H 0.19 0.45 0.14 -0.55 8.34 8.56 2jvoA5 PHE 35 HA -0.29 0.19 0.75 -0.75 4.62 4.52 2jvoA5 PHE 35 HB2 0.04 -0.05 0.02 -0.04 3.15 3.11 2jvoA5 PHE 35 HB3 0.00 0.14 0.26 -0.04 3.06 3.42 2jvoA5 PHE 35 HD2 -0.36 0.03 0.01 -0.04 7.28 6.91 2jvoA5 PHE 35 HE2 -0.19 0.03 -0.06 -0.04 7.38 7.12 2jvoA5 PHE 35 HZ -0.11 0.04 -0.06 -0.04 7.32 7.14 2jvoA5 VAL 36 H -0.15 0.78 0.29 -0.55 8.24 8.62 2jvoA5 VAL 36 HA -0.04 -0.01 0.80 -0.75 4.13 4.13 2jvoA5 VAL 36 HB 0.11 0.14 0.05 -0.04 2.12 2.38 2jvoA5 VAL 36 HG13 0.32 -0.00 -0.03 -0.04 0.97 1.21 2jvoA5 VAL 36 HG23 0.22 -0.04 -0.41 -0.04 0.95 0.68 2jvoA5 ARG 37 H -0.23 0.15 0.14 -0.55 8.46 7.97 2jvoA5 ARG 37 HA 0.31 0.28 0.88 -0.75 4.34 5.05 2jvoA5 ARG 37 HB2 -0.37 0.06 0.00 -0.04 1.90 1.56 2jvoA5 ARG 37 HB3 -0.46 -0.08 -0.22 -0.04 1.80 1.00 2jvoA5 ARG 37 HG2 -1.11 -0.03 -0.12 -0.04 1.67 0.37 2jvoA5 ARG 37 HG3 -0.75 -0.02 -0.08 -0.04 1.67 0.78 2jvoA5 ARG 37 HD2 -0.20 0.06 -0.43 -0.04 3.22 2.62 2jvoA5 ARG 37 HD3 -0.30 -0.02 -0.11 -0.04 3.22 2.74 2jvoA5 PRO 38 HA -0.12 0.06 0.42 -0.51 4.44 4.29 2jvoA5 PRO 38 HB2 -0.60 -0.09 -0.15 -0.04 2.28 1.39 2jvoA5 PRO 38 HB3 -0.20 -0.03 0.23 -0.04 2.02 1.98 2jvoA5 PRO 38 HG2 -0.32 -0.03 -0.00 -0.04 2.03 1.64 2jvoA5 PRO 38 HG3 -0.23 0.13 -0.26 -0.04 2.03 1.63 2jvoA5 PRO 38 HD2 -0.57 0.05 0.07 -0.04 3.68 3.18 2jvoA5 PRO 38 HD3 -0.27 -0.08 0.18 -0.04 3.65 3.44 2jvoA5 PHE 39 H -0.17 0.04 -0.42 -0.55 8.34 7.24 2jvoA5 PHE 39 HA 0.09 0.00 0.35 -0.75 4.62 4.31 2jvoA5 PHE 39 HB2 -0.01 0.14 -0.10 -0.04 3.15 3.14 2jvoA5 PHE 39 HB3 0.01 -0.07 0.07 -0.04 3.06 3.02 2jvoA5 PHE 39 HD2 -0.12 0.15 -0.10 -0.04 7.28 7.18 2jvoA5 PHE 39 HE2 -1.19 -0.06 -0.24 -0.04 7.38 5.85 2jvoA5 PHE 39 HZ -0.37 -0.01 -0.08 -0.04 7.32 6.82 2jvoA5 PRO 40 HA 0.05 0.28 0.85 -0.51 4.44 5.11 2jvoA5 PRO 40 HB2 0.04 -0.09 0.16 -0.04 2.28 2.35 2jvoA5 PRO 40 HB3 0.05 0.13 0.13 -0.04 2.02 2.29 2jvoA5 PRO 40 HG2 0.09 -0.11 0.03 -0.04 2.03 2.00 2jvoA5 PRO 40 HG3 0.08 0.10 0.07 -0.04 2.03 2.24 2jvoA5 PRO 40 HD2 0.24 0.04 0.20 -0.04 3.68 4.12 2jvoA5 PRO 40 HD3 0.13 0.23 0.15 -0.04 3.65 4.11 2jvoA5 LEU 41 H -0.00 0.19 0.16 -0.55 8.37 8.17 2jvoA5 LEU 41 HA -0.04 -0.09 0.45 -0.75 4.35 3.92 2jvoA5 LEU 41 HB2 -0.01 -0.00 0.12 -0.04 1.64 1.70 2jvoA5 LEU 41 HB3 -0.02 0.07 0.05 -0.04 1.64 1.69 2jvoA5 LEU 41 HG -0.06 -0.04 0.12 -0.04 1.64 1.62 2jvoA5 LEU 41 HD13 -0.07 0.02 0.03 -0.04 0.93 0.87 2jvoA5 LEU 41 HD23 -0.03 0.02 0.04 -0.04 0.89 0.87 2jvoA5 ASP 42 H 0.02 -0.03 -0.53 -0.55 8.40 7.32 2jvoA5 ASP 42 HA -0.00 0.05 0.36 -0.75 4.63 4.28 2jvoA5 ASP 42 HB2 0.06 0.02 -0.05 -0.04 2.71 2.71 2jvoA5 ASP 42 HB3 0.03 0.00 0.03 -0.04 2.70 2.72 2jvoA5 VAL 43 H -0.02 0.45 -0.26 -0.55 8.24 7.85 2jvoA5 VAL 43 HA -0.17 -0.03 0.54 -0.75 4.13 3.72 2jvoA5 VAL 43 HB -0.41 -0.01 0.01 -0.04 2.12 1.67 2jvoA5 VAL 43 HG13 -0.24 0.05 -0.28 -0.04 0.97 0.45 2jvoA5 VAL 43 HG23 -0.98 -0.02 -0.08 -0.04 0.95 -0.16 2jvoA5 GLN 44 H -0.19 0.08 0.22 -0.55 8.47 8.03 2jvoA5 GLN 44 HA -0.10 0.25 0.71 -0.75 4.36 4.46 2jvoA5 GLN 44 HB2 -0.07 -0.12 -0.00 -0.04 2.15 1.92 2jvoA5 GLN 44 HB3 -0.06 -0.09 0.11 -0.04 2.02 1.94 2jvoA5 GLN 44 HG2 -0.04 0.03 -0.06 -0.04 2.40 2.28 2jvoA5 GLN 44 HG3 -0.06 0.23 -0.73 -0.04 2.39 1.80 2jvoA5 GLN 44 HE21 -0.04 0.04 0.02 -0.04 6.97 6.96 2jvoA5 GLN 44 HE22 -0.02 -0.04 0.00 -0.04 7.69 7.59 2jvoA5 GLU 45 H -0.08 0.27 0.14 -0.55 8.60 8.38 2jvoA5 GLU 45 HA -0.12 0.09 0.42 -0.75 4.29 3.92 2jvoA5 GLU 45 HB2 -0.06 0.09 0.13 -0.04 2.09 2.21 2jvoA5 GLU 45 HB3 -0.05 -0.01 0.13 -0.04 1.99 2.01 2jvoA5 GLU 45 HG2 -0.04 0.05 -0.00 -0.04 2.34 2.30 2jvoA5 GLU 45 HG3 -0.05 -0.01 -0.15 -0.04 2.34 2.09 2jvoA5 SER 46 H -0.06 0.10 -0.28 -0.55 8.46 7.67 2jvoA5 SER 46 HA -0.04 0.13 0.43 -0.75 4.49 4.26 2jvoA5 SER 46 HB2 -0.02 0.07 0.02 -0.04 3.95 3.97 2jvoA5 SER 46 HB3 -0.03 0.04 0.07 -0.04 3.93 3.98 2jvoA5 GLU 47 H -0.09 0.34 -0.15 -0.55 8.60 8.15 2jvoA5 GLU 47 HA -0.02 0.13 0.49 -0.75 4.29 4.14 2jvoA5 GLU 47 HB2 -0.18 -0.09 0.25 -0.04 2.09 2.02 2jvoA5 GLU 47 HB3 -0.18 0.06 0.03 -0.04 1.99 1.86 2jvoA5 GLU 47 HG2 -0.04 0.06 0.02 -0.04 2.34 2.34 2jvoA5 GLU 47 HG3 0.01 0.05 0.01 -0.04 2.34 2.36 2jvoA5 LEU 48 H -0.14 0.44 0.02 -0.55 8.37 8.14 2jvoA5 LEU 48 HA 0.10 0.05 0.52 -0.75 4.35 4.27 2jvoA5 LEU 48 HB2 -0.21 0.08 0.12 -0.04 1.64 1.58 2jvoA5 LEU 48 HB3 -0.53 0.00 0.02 -0.04 1.64 1.10 2jvoA5 LEU 48 HG -0.28 -0.02 -0.05 -0.04 1.64 1.25 2jvoA5 LEU 48 HD13 -0.22 -0.01 -0.28 -0.04 0.93 0.37 2jvoA5 LEU 48 HD23 -0.24 0.01 -0.06 -0.04 0.89 0.56 2jvoA5 ASN 49 H -0.07 0.42 -0.30 -0.55 8.53 8.03 2jvoA5 ASN 49 HA -0.03 -0.00 0.45 -0.75 4.76 4.43 2jvoA5 ASN 49 HB2 -0.03 0.01 0.22 -0.04 2.88 3.04 2jvoA5 ASN 49 HB3 -0.02 0.01 0.01 -0.04 2.79 2.74 2jvoA5 ASN 49 HD21 -0.07 0.41 0.08 -0.04 7.03 7.41 2jvoA5 ASN 49 HD22 -0.04 -0.03 -0.02 -0.04 7.74 7.60 2jvoA5 GLU 50 H -0.00 0.36 -0.19 -0.55 8.60 8.23 2jvoA5 GLU 50 HA 0.01 0.03 0.45 -0.75 4.29 4.03 2jvoA5 GLU 50 HB2 0.04 0.07 0.23 -0.04 2.09 2.39 2jvoA5 GLU 50 HB3 0.05 -0.01 0.01 -0.04 1.99 2.00 2jvoA5 GLU 50 HG2 0.02 -0.01 0.06 -0.04 2.34 2.37 2jvoA5 GLU 50 HG3 0.01 0.10 0.11 -0.04 2.34 2.52 2jvoA5 ILE 51 H 0.07 0.39 -0.22 -0.55 8.25 7.95 2jvoA5 ILE 51 HA 0.01 0.10 0.45 -0.75 4.18 3.99 2jvoA5 ILE 51 HB 0.25 0.00 0.18 -0.04 1.89 2.28 2jvoA5 ILE 51 HG12 0.20 0.00 -0.02 -0.04 1.49 1.63 2jvoA5 ILE 51 HG13 0.12 0.02 -0.01 -0.04 1.21 1.30 2jvoA5 ILE 51 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.63 2jvoA5 ILE 51 HD13 -0.03 -0.04 -0.09 -0.04 0.88 0.68 2jvoA5 PHE 52 H 0.20 0.69 0.10 -0.55 8.34 8.77 2jvoA5 PHE 52 HA -1.77 0.06 0.48 -0.75 4.62 2.64 2jvoA5 PHE 52 HB2 -0.09 0.17 0.04 -0.04 3.15 3.23 2jvoA5 PHE 52 HB3 0.01 -0.10 0.00 -0.04 3.06 2.93 2jvoA5 PHE 52 HD2 0.34 0.04 0.03 -0.04 7.28 7.65 2jvoA5 PHE 52 HE2 0.05 -0.04 -0.06 -0.04 7.38 7.29 2jvoA5 PHE 52 HZ 0.05 -0.03 -0.09 -0.04 7.32 7.21 2jvoA5 GLY 53 H -0.08 0.38 -0.02 -0.55 8.43 8.17 2jvoA5 GLY 53 HA2 -0.04 -0.04 0.48 -0.51 4.01 3.89 2jvoA5 GLY 53 HA3 -0.06 0.19 0.34 -0.51 4.01 3.97 2jvoA5 PRO 54 HA -0.00 0.04 0.37 -0.51 4.44 4.34 2jvoA5 PRO 54 HB2 0.09 0.04 -0.09 -0.04 2.28 2.28 2jvoA5 PRO 54 HB3 0.05 -0.02 0.05 -0.04 2.02 2.05 2jvoA5 PRO 54 HG2 -0.05 0.12 0.00 -0.04 2.03 2.06 2jvoA5 PRO 54 HG3 -0.03 -0.01 -0.01 -0.04 2.03 1.94 2jvoA5 PRO 54 HD2 -0.57 0.16 -0.47 -0.04 3.68 2.76 2jvoA5 PRO 54 HD3 -0.16 0.17 -0.33 -0.04 3.65 3.29 2jvoA5 PHE 55 H -0.34 0.42 -0.39 -0.55 8.34 7.48 2jvoA5 PHE 55 HA -0.03 0.05 0.45 -0.75 4.62 4.34 2jvoA5 PHE 55 HB2 -0.03 0.01 -0.03 -0.04 3.15 3.05 2jvoA5 PHE 55 HB3 -0.14 -0.10 -0.01 -0.04 3.06 2.76 2jvoA5 PHE 55 HD2 0.22 -0.05 -0.15 -0.04 7.28 7.27 2jvoA5 PHE 55 HE2 -0.36 -0.03 -0.05 -0.04 7.38 6.90 2jvoA5 PHE 55 HZ -0.27 -0.00 -0.07 -0.04 7.32 6.93 2jvoA5 GLY 56 H 0.04 0.32 -0.09 -0.55 8.43 8.15 2jvoA5 GLY 56 HA2 0.02 0.11 0.31 -0.51 4.01 3.94 2jvoA5 GLY 56 HA3 0.01 0.15 0.63 -0.51 4.01 4.30 2jvoA5 PRO 57 HA 0.02 0.14 0.27 -0.51 4.44 4.36 2jvoA5 PRO 57 HB2 -0.14 -0.09 0.22 -0.04 2.28 2.22 2jvoA5 PRO 57 HB3 0.00 -0.01 0.19 -0.04 2.02 2.16 2jvoA5 PRO 57 HG2 -0.06 -0.02 0.08 -0.04 2.03 2.00 2jvoA5 PRO 57 HG3 -0.02 0.07 0.05 -0.04 2.03 2.09 2jvoA5 PRO 57 HD2 -0.14 0.08 -0.04 -0.04 3.68 3.55 2jvoA5 PRO 57 HD3 -0.03 0.27 0.29 -0.04 3.65 4.14 2jvoA5 MET 58 H 0.11 0.67 -0.20 -0.55 8.47 8.51 2jvoA5 MET 58 HA 0.62 0.04 0.54 -0.75 4.52 4.97 2jvoA5 MET 58 HB2 0.07 -0.03 0.06 -0.04 2.15 2.21 2jvoA5 MET 58 HB3 0.36 -0.01 -0.03 -0.04 2.03 2.31 2jvoA5 MET 58 HG2 0.08 0.25 0.04 -0.04 2.63 2.96 2jvoA5 MET 58 HG3 0.04 -0.02 0.08 -0.04 2.56 2.62 2jvoA5 MET 58 HE3 -0.16 -0.03 -0.26 -0.04 2.10 1.61 2jvoA5 LYS 59 H 0.34 0.52 0.38 -0.55 8.42 9.11 2jvoA5 LYS 59 HA 0.08 0.01 0.21 -0.75 4.32 3.87 2jvoA5 LYS 59 HB2 0.16 0.02 0.23 -0.04 1.87 2.24 2jvoA5 LYS 59 HB3 0.17 0.08 0.16 -0.04 1.79 2.16 2jvoA5 LYS 59 HG2 0.06 0.01 0.03 -0.04 1.46 1.53 2jvoA5 LYS 59 HG3 0.08 -0.12 0.02 -0.04 1.46 1.41 2jvoA5 LYS 59 HD2 0.05 0.02 -0.26 -0.04 1.69 1.46 2jvoA5 LYS 59 HD3 0.05 -0.02 -0.10 -0.04 1.68 1.57 2jvoA5 LYS 59 HE2 0.08 0.01 -0.62 -0.04 2.99 2.42 2jvoA5 LYS 59 HE3 0.08 0.04 -0.46 -0.04 2.99 2.61 2jvoA5 GLU 60 H 0.07 0.53 0.14 -0.55 8.60 8.79 2jvoA5 GLU 60 HA 0.00 0.10 0.50 -0.75 4.29 4.14 2jvoA5 GLU 60 HB2 0.02 -0.04 -0.19 -0.04 2.09 1.84 2jvoA5 GLU 60 HB3 0.00 -0.01 -0.06 -0.04 1.99 1.88 2jvoA5 GLU 60 HG2 0.00 -0.06 0.07 -0.04 2.34 2.31 2jvoA5 GLU 60 HG3 0.01 0.24 0.13 -0.04 2.34 2.68 2jvoA5 VAL 61 H -0.02 0.20 0.00 -0.55 8.24 7.88 2jvoA5 VAL 61 HA -0.07 0.11 0.74 -0.75 4.13 4.15 2jvoA5 VAL 61 HB -0.06 -0.01 0.08 -0.04 2.12 2.08 2jvoA5 VAL 61 HG13 -0.17 0.00 -0.12 -0.04 0.97 0.64 2jvoA5 VAL 61 HG23 -0.10 0.05 -0.34 -0.04 0.95 0.52 2jvoA5 LYS 62 H 0.05 0.63 0.15 -0.55 8.42 8.69 2jvoA5 LYS 62 HA 0.04 0.10 0.79 -0.75 4.32 4.49 2jvoA5 LYS 62 HB2 0.27 -0.11 0.03 -0.04 1.87 2.02 2jvoA5 LYS 62 HB3 0.08 0.04 -0.00 -0.04 1.79 1.86 2jvoA5 LYS 62 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 2jvoA5 LYS 62 HG3 0.06 0.15 0.07 -0.04 1.46 1.69 2jvoA5 LYS 62 HD2 -0.08 0.04 -0.03 -0.04 1.69 1.59 2jvoA5 LYS 62 HD3 -0.09 -0.06 -0.05 -0.04 1.68 1.44 2jvoA5 LYS 62 HE2 -0.38 -0.05 -0.07 -0.04 2.99 2.44 2jvoA5 LYS 62 HE3 -0.19 0.00 -0.10 -0.04 2.99 2.67 2jvoA5 ILE 63 H 0.05 0.22 0.16 -0.55 8.25 8.13 2jvoA5 ILE 63 HA 0.06 0.23 0.87 -0.75 4.18 4.58 2jvoA5 ILE 63 HB -0.00 -0.02 0.12 -0.04 1.89 1.95 2jvoA5 ILE 63 HG12 -0.02 0.13 -0.29 -0.04 1.49 1.27 2jvoA5 ILE 63 HG13 -0.04 -0.10 -0.01 -0.04 1.21 1.02 2jvoA5 ILE 63 HG23 -0.03 0.00 -0.05 -0.04 0.93 0.81 2jvoA5 ILE 63 HD13 -0.09 0.00 -0.20 -0.04 0.88 0.54 2jvoA5 LEU 64 H 0.11 0.84 0.27 -0.55 8.37 9.05 2jvoA5 LEU 64 HA 0.05 0.10 0.72 -0.75 4.35 4.47 2jvoA5 LEU 64 HB2 0.33 0.02 -0.20 -0.04 1.64 1.76 2jvoA5 LEU 64 HB3 0.15 -0.04 0.03 -0.04 1.64 1.74 2jvoA5 LEU 64 HG 0.41 0.02 -0.21 -0.04 1.64 1.82 2jvoA5 LEU 64 HD13 0.07 0.05 -0.10 -0.04 0.93 0.90 2jvoA5 LEU 64 HD23 0.33 0.02 -0.52 -0.04 0.89 0.68 2jvoA5 ASN 65 H -0.04 0.14 0.12 -0.55 8.53 8.20 2jvoA5 ASN 65 HA -0.11 0.01 0.48 -0.75 4.76 4.38 2jvoA5 ASN 65 HB2 -0.25 0.06 0.07 -0.04 2.88 2.72 2jvoA5 ASN 65 HB3 -0.10 0.01 0.15 -0.04 2.79 2.80 2jvoA5 ASN 65 HD21 -0.66 0.04 0.10 -0.04 7.03 6.47 2jvoA5 ASN 65 HD22 0.00 0.03 0.02 -0.04 7.74 7.74 2jvoA5 GLY 66 H -0.09 0.16 0.16 -0.55 8.43 8.11 2jvoA5 GLY 66 HA2 0.03 0.02 -0.23 -0.51 4.01 3.32 2jvoA5 GLY 66 HA3 -0.18 0.12 0.34 -0.51 4.01 3.77 2jvoA5 PHE 67 H -0.01 0.21 -0.94 -0.55 8.34 7.05 2jvoA5 PHE 67 HA 0.02 0.22 0.85 -0.75 4.62 4.95 2jvoA5 PHE 67 HB2 0.27 -0.13 -0.24 -0.04 3.15 3.01 2jvoA5 PHE 67 HB3 -0.10 -0.04 -0.17 -0.04 3.06 2.71 2jvoA5 PHE 67 HD2 0.19 0.07 -0.26 -0.04 7.28 7.24 2jvoA5 PHE 67 HE2 0.10 0.01 -0.04 -0.04 7.38 7.41 2jvoA5 PHE 67 HZ 0.09 -0.05 -0.04 -0.04 7.32 7.28 2jvoA5 ALA 68 H -0.04 0.64 0.27 -0.55 8.40 8.72 2jvoA5 ALA 68 HA 0.06 0.27 0.76 -0.75 4.34 4.68 2jvoA5 ALA 68 HB3 -0.11 -0.02 0.01 -0.04 1.41 1.25 2jvoA5 PHE 69 H 0.22 0.58 0.03 -0.55 8.34 8.62 2jvoA5 PHE 69 HA 0.09 0.32 0.95 -0.75 4.62 5.22 2jvoA5 PHE 69 HB2 0.01 -0.07 0.12 -0.04 3.15 3.17 2jvoA5 PHE 69 HB3 0.00 0.04 0.02 -0.04 3.06 3.08 2jvoA5 PHE 69 HD2 0.00 -0.02 -0.24 -0.04 7.28 6.99 2jvoA5 PHE 69 HE2 -0.08 -0.00 -0.22 -0.04 7.38 7.04 2jvoA5 PHE 69 HZ 0.01 0.03 -0.16 -0.04 7.32 7.16 2jvoA5 VAL 70 H 0.02 0.55 0.18 -0.55 8.24 8.44 2jvoA5 VAL 70 HA -0.11 0.24 0.93 -0.75 4.13 4.43 2jvoA5 VAL 70 HB -0.10 -0.08 0.10 -0.04 2.12 2.00 2jvoA5 VAL 70 HG13 -0.54 0.00 0.08 -0.04 0.97 0.47 2jvoA5 VAL 70 HG23 -0.58 0.01 -0.01 -0.04 0.95 0.33 2jvoA5 GLU 71 H -0.15 0.70 0.40 -0.55 8.60 9.00 2jvoA5 GLU 71 HA -0.21 0.23 0.85 -0.75 4.29 4.41 2jvoA5 GLU 71 HB2 -0.02 0.04 -0.40 -0.04 2.09 1.68 2jvoA5 GLU 71 HB3 -0.01 -0.09 -0.07 -0.04 1.99 1.78 2jvoA5 GLU 71 HG2 0.03 0.11 -0.09 -0.04 2.34 2.34 2jvoA5 GLU 71 HG3 -0.01 -0.03 -0.03 -0.04 2.34 2.23 2jvoA5 PHE 72 H 0.03 0.47 0.32 -0.55 8.34 8.60 2jvoA5 PHE 72 HA 0.06 0.14 1.06 -0.75 4.62 5.12 2jvoA5 PHE 72 HB2 0.08 0.03 0.09 -0.04 3.15 3.31 2jvoA5 PHE 72 HB3 0.08 -0.07 0.26 -0.04 3.06 3.29 2jvoA5 PHE 72 HD2 0.12 0.02 -0.06 -0.04 7.28 7.32 2jvoA5 PHE 72 HE2 0.26 0.04 -0.36 -0.04 7.38 7.28 2jvoA5 PHE 72 HZ 0.63 0.02 -0.16 -0.04 7.32 7.77 2jvoA5 GLU 73 H 0.18 0.22 0.28 -0.55 8.60 8.73 2jvoA5 GLU 73 HA 0.07 0.20 0.80 -0.75 4.29 4.61 2jvoA5 GLU 73 HB2 0.04 0.02 0.17 -0.04 2.09 2.28 2jvoA5 GLU 73 HB3 0.06 0.04 0.10 -0.04 1.99 2.15 2jvoA5 GLU 73 HG2 0.07 -0.01 0.18 -0.04 2.34 2.54 2jvoA5 GLU 73 HG3 0.04 -0.01 -0.05 -0.04 2.34 2.28 2jvoA5 GLU 74 H 0.13 0.10 0.02 -0.55 8.60 8.29 2jvoA5 GLU 74 HA 0.04 0.19 0.87 -0.75 4.29 4.64 2jvoA5 GLU 74 HB2 0.01 -0.11 0.09 -0.04 2.09 2.03 2jvoA5 GLU 74 HB3 0.01 0.16 0.02 -0.04 1.99 2.14 2jvoA5 GLU 74 HG2 -0.03 0.05 0.09 -0.04 2.34 2.42 2jvoA5 GLU 74 HG3 -0.07 -0.18 0.16 -0.04 2.34 2.21 2jvoA5 ALA 75 H 0.03 0.26 0.13 -0.55 8.40 8.28 2jvoA5 ALA 75 HA 0.11 0.31 0.64 -0.75 4.34 4.63 2jvoA5 ALA 75 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 2jvoA5 GLU 76 H 0.03 0.08 -0.20 -0.55 8.60 7.96 2jvoA5 GLU 76 HA 0.02 0.10 0.50 -0.75 4.29 4.15 2jvoA5 GLU 76 HB2 -0.01 0.02 0.03 -0.04 2.09 2.09 2jvoA5 GLU 76 HB3 -0.01 0.08 0.07 -0.04 1.99 2.09 2jvoA5 GLU 76 HG2 0.01 -0.08 0.07 -0.04 2.34 2.30 2jvoA5 GLU 76 HG3 0.00 0.08 0.04 -0.04 2.34 2.42 2jvoA5 SER 77 H -0.03 0.24 -0.33 -0.55 8.46 7.79 2jvoA5 SER 77 HA -0.22 0.14 0.66 -0.75 4.49 4.32 2jvoA5 SER 77 HB2 -0.40 -0.01 0.07 -0.04 3.95 3.58 2jvoA5 SER 77 HB3 -0.77 0.06 0.09 -0.04 3.93 3.27 2jvoA5 ALA 78 H 0.23 0.21 -0.18 -0.55 8.40 8.12 2jvoA5 ALA 78 HA 0.45 0.02 0.36 -0.75 4.34 4.42 2jvoA5 ALA 78 HB3 0.36 0.03 0.08 -0.04 1.41 1.84 2jvoA5 ALA 79 H 0.11 0.62 -0.03 -0.55 8.40 8.55 2jvoA5 ALA 79 HA 0.00 0.01 0.33 -0.75 4.34 3.93 2jvoA5 ALA 79 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2jvoA5 LYS 80 H -0.06 0.53 -0.20 -0.55 8.42 8.14 2jvoA5 LYS 80 HA -0.11 0.04 0.43 -0.75 4.32 3.93 2jvoA5 LYS 80 HB2 -0.09 -0.01 0.08 -0.04 1.87 1.82 2jvoA5 LYS 80 HB3 -0.08 0.08 0.15 -0.04 1.79 1.90 2jvoA5 LYS 80 HG2 -0.25 0.02 0.14 -0.04 1.46 1.33 2jvoA5 LYS 80 HG3 -0.25 -0.01 -0.15 -0.04 1.46 1.01 2jvoA5 LYS 80 HD2 0.05 0.10 0.13 -0.04 1.69 1.92 2jvoA5 LYS 80 HD3 -0.02 -0.04 0.04 -0.04 1.68 1.61 2jvoA5 LYS 80 HE2 -0.09 0.02 -0.22 -0.04 2.99 2.66 2jvoA5 LYS 80 HE3 -0.15 -0.12 0.02 -0.04 2.99 2.70 2jvoA5 ALA 81 H -0.26 0.66 -0.13 -0.55 8.40 8.12 2jvoA5 ALA 81 HA -1.59 0.02 0.31 -0.75 4.34 2.32 2jvoA5 ALA 81 HB3 -0.07 -0.01 0.02 -0.04 1.41 1.31 2jvoA5 ILE 82 H -0.08 0.72 -0.19 -0.55 8.25 8.15 2jvoA5 ILE 82 HA 0.03 -0.04 0.48 -0.75 4.18 3.90 2jvoA5 ILE 82 HB -0.08 0.15 0.18 -0.04 1.89 2.09 2jvoA5 ILE 82 HG12 -0.12 0.04 0.08 -0.04 1.49 1.45 2jvoA5 ILE 82 HG13 0.02 -0.01 -0.08 -0.04 1.21 1.10 2jvoA5 ILE 82 HG23 -0.21 -0.02 -0.08 -0.04 0.93 0.57 2jvoA5 ILE 82 HD13 -0.09 -0.06 -0.25 -0.04 0.88 0.44 2jvoA5 GLU 83 H -0.09 0.53 -0.02 -0.55 8.60 8.47 2jvoA5 GLU 83 HA -0.04 0.02 0.32 -0.75 4.29 3.84 2jvoA5 GLU 83 HB2 -0.07 0.07 0.16 -0.04 2.09 2.21 2jvoA5 GLU 83 HB3 -0.04 -0.04 0.09 -0.04 1.99 1.96 2jvoA5 GLU 83 HG2 -0.06 0.11 0.11 -0.04 2.34 2.46 2jvoA5 GLU 83 HG3 -0.04 -0.07 0.02 -0.04 2.34 2.21 2jvoA5 GLU 84 H -0.16 0.33 -0.45 -0.55 8.60 7.78 2jvoA5 GLU 84 HA 0.01 0.01 0.45 -0.75 4.29 4.00 2jvoA5 GLU 84 HB2 -0.39 0.02 0.15 -0.04 2.09 1.84 2jvoA5 GLU 84 HB3 0.19 -0.04 -0.01 -0.04 1.99 2.09 2jvoA5 GLU 84 HG2 -0.09 0.03 -0.03 -0.04 2.34 2.21 2jvoA5 GLU 84 HG3 -0.19 -0.10 -0.17 -0.04 2.34 1.84 2jvoA5 VAL 85 H -0.06 0.52 0.10 -0.55 8.24 8.25 2jvoA5 VAL 85 HA 0.04 0.10 0.73 -0.75 4.13 4.25 2jvoA5 VAL 85 HB 0.11 0.11 -0.34 -0.04 2.12 1.95 2jvoA5 VAL 85 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 2jvoA5 VAL 85 HG23 0.06 -0.05 0.02 -0.04 0.95 0.94 2jvoA5 HIS 86 H 0.06 0.50 0.32 -0.55 8.41 8.75 2jvoA5 HIS 86 HA -0.03 -0.14 0.55 -0.75 4.63 4.25 2jvoA5 HIS 86 HB2 -0.05 0.01 0.25 -0.04 3.26 3.44 2jvoA5 HIS 86 HB3 -0.05 0.11 0.21 -0.04 3.20 3.43 2jvoA5 HIS 86 HD2 -0.04 0.01 -0.37 -0.04 6.97 6.53 2jvoA5 HIS 86 HE1 -0.02 -0.08 -0.11 -0.04 7.75 7.50 2jvoA5 GLY 87 H -0.22 0.29 0.33 -0.55 8.43 8.29 2jvoA5 GLY 87 HA2 -0.10 0.01 0.34 -0.51 4.01 3.75 2jvoA5 GLY 87 HA3 0.06 0.10 0.46 -0.51 4.01 4.13 2jvoA5 LYS 88 H -0.02 0.24 -0.34 -0.55 8.42 7.74 2jvoA5 LYS 88 HA -0.01 0.06 0.57 -0.75 4.32 4.19 2jvoA5 LYS 88 HB2 0.02 0.16 0.10 -0.04 1.87 2.11 2jvoA5 LYS 88 HB3 0.03 -0.02 -0.05 -0.04 1.79 1.70 2jvoA5 LYS 88 HG2 0.03 0.11 0.01 -0.04 1.46 1.57 2jvoA5 LYS 88 HG3 0.01 -0.04 -0.03 -0.04 1.46 1.36 2jvoA5 LYS 88 HD2 0.02 -0.04 -0.33 -0.04 1.69 1.29 2jvoA5 LYS 88 HD3 0.03 -0.09 -0.70 -0.04 1.68 0.88 2jvoA5 LYS 88 HE2 0.02 0.25 -0.49 -0.04 2.99 2.74 2jvoA5 LYS 88 HE3 0.01 -0.09 -0.13 -0.04 2.99 2.74 2jvoA5 SER 89 H -0.03 0.16 0.08 -0.55 8.46 8.13 2jvoA5 SER 89 HA -0.06 0.08 0.11 -0.75 4.49 3.87 2jvoA5 SER 89 HB2 -0.06 0.03 -0.20 -0.04 3.95 3.67 2jvoA5 SER 89 HB3 -0.05 0.04 -0.06 -0.04 3.93 3.82 2jvoA5 PHE 90 H -0.01 0.40 0.33 -0.55 8.34 8.51 2jvoA5 PHE 90 HA -0.09 0.13 0.82 -0.75 4.62 4.73 2jvoA5 PHE 90 HB2 -0.12 0.04 0.00 -0.04 3.15 3.03 2jvoA5 PHE 90 HB3 -0.45 -0.02 0.09 -0.04 3.06 2.65 2jvoA5 PHE 90 HD2 -0.10 0.03 -0.13 -0.04 7.28 7.05 2jvoA5 PHE 90 HE2 0.19 0.01 -0.02 -0.04 7.38 7.53 2jvoA5 PHE 90 HZ 0.16 -0.00 -0.01 -0.04 7.32 7.42 2jvoA5 ALA 91 H -0.39 0.15 0.06 -0.55 8.40 7.68 2jvoA5 ALA 91 HA -0.03 0.01 0.37 -0.75 4.34 3.94 2jvoA5 ALA 91 HB3 0.12 0.02 -0.14 -0.04 1.41 1.37 2jvoA5 ASN 92 H -0.06 0.47 0.58 -0.55 8.53 8.98 2jvoA5 ASN 92 HA -0.04 0.08 0.55 -0.75 4.76 4.60 2jvoA5 ASN 92 HB2 -0.02 -0.05 0.15 -0.04 2.88 2.92 2jvoA5 ASN 92 HB3 -0.01 -0.00 -0.15 -0.04 2.79 2.59 2jvoA5 ASN 92 HD21 -0.02 0.33 0.14 -0.04 7.03 7.44 2jvoA5 ASN 92 HD22 -0.01 -0.06 0.03 -0.04 7.74 7.66 2jvoA5 GLN 93 H -0.08 0.49 0.31 -0.55 8.47 8.63 2jvoA5 GLN 93 HA -0.06 0.10 0.63 -0.75 4.36 4.27 2jvoA5 GLN 93 HB2 -0.08 0.04 0.11 -0.04 2.15 2.17 2jvoA5 GLN 93 HB3 -0.06 0.09 -0.26 -0.04 2.02 1.75 2jvoA5 GLN 93 HG2 -0.09 -0.07 0.01 -0.04 2.40 2.20 2jvoA5 GLN 93 HG3 -0.14 0.07 -0.18 -0.04 2.39 2.10 2jvoA5 GLN 93 HE21 -0.03 -0.00 -0.09 -0.04 6.97 6.81 2jvoA5 GLN 93 HE22 -0.01 -0.02 -0.05 -0.04 7.69 7.56 2jvoA5 PRO 94 HA -0.09 0.21 0.69 -0.51 4.44 4.74 2jvoA5 PRO 94 HB2 -0.14 0.05 -0.04 -0.04 2.28 2.10 2jvoA5 PRO 94 HB3 -0.07 0.13 -0.29 -0.04 2.02 1.75 2jvoA5 PRO 94 HG2 -0.11 -0.00 0.08 -0.04 2.03 1.96 2jvoA5 PRO 94 HG3 -0.06 0.06 0.05 -0.04 2.03 2.03 2jvoA5 PRO 94 HD2 -0.08 0.10 0.22 -0.04 3.68 3.88 2jvoA5 PRO 94 HD3 -0.06 0.13 0.09 -0.04 3.65 3.76 2jvoA5 LEU 95 H -0.12 0.50 0.38 -0.55 8.37 8.59 2jvoA5 LEU 95 HA -0.21 -0.01 0.68 -0.75 4.35 4.06 2jvoA5 LEU 95 HB2 -0.10 0.19 0.28 -0.04 1.64 1.97 2jvoA5 LEU 95 HB3 -0.09 -0.12 0.00 -0.04 1.64 1.39 2jvoA5 LEU 95 HG 0.03 -0.00 0.02 -0.04 1.64 1.66 2jvoA5 LEU 95 HD13 -0.09 -0.03 0.05 -0.04 0.93 0.83 2jvoA5 LEU 95 HD23 0.08 0.02 0.11 -0.04 0.89 1.06 2jvoA5 GLU 96 H -0.25 0.44 0.25 -0.55 8.60 8.50 2jvoA5 GLU 96 HA -0.55 0.18 0.79 -0.75 4.29 3.96 2jvoA5 GLU 96 HB2 -0.36 0.08 -0.11 -0.04 2.09 1.66 2jvoA5 GLU 96 HB3 -0.45 0.03 0.24 -0.04 1.99 1.77 2jvoA5 GLU 96 HG2 0.20 -0.12 0.09 -0.04 2.34 2.46 2jvoA5 GLU 96 HG3 -0.02 0.06 0.03 -0.04 2.34 2.37 2jvoA5 VAL 97 H -0.13 0.21 -0.20 -0.55 8.24 7.57 2jvoA5 VAL 97 HA 0.12 -0.19 0.43 -0.75 4.13 3.73 2jvoA5 VAL 97 HB 0.10 0.03 0.04 -0.04 2.12 2.25 2jvoA5 VAL 97 HG13 0.04 0.05 -0.34 -0.04 0.97 0.68 2jvoA5 VAL 97 HG23 -0.02 0.01 -0.21 -0.04 0.95 0.69 2jvoA5 VAL 98 H 0.16 0.28 0.18 -0.55 8.24 8.32 2jvoA5 VAL 98 HA 0.05 0.17 0.63 -0.75 4.13 4.23 2jvoA5 VAL 98 HB 0.27 0.02 -1.03 -0.04 2.12 1.33 2jvoA5 VAL 98 HG13 0.18 0.02 -0.16 -0.04 0.97 0.97 2jvoA5 VAL 98 HG23 -0.10 0.04 -0.06 -0.04 0.95 0.80 2jvoA5 TYR 99 H 0.09 0.24 -0.11 -0.55 8.29 7.96 2jvoA5 TYR 99 HA 0.04 -0.06 0.62 -0.75 4.56 4.41 2jvoA5 TYR 99 HB2 0.03 0.10 0.15 -0.04 3.06 3.31 2jvoA5 TYR 99 HB3 0.03 -0.21 0.16 -0.04 2.98 2.91 2jvoA5 TYR 99 HD2 0.03 0.10 -0.24 -0.04 7.15 7.00 2jvoA5 TYR 99 HE2 0.03 0.07 -0.03 -0.04 6.85 6.88 2jvoA5 SER 100 H 0.16 0.58 -0.19 -0.55 8.46 8.47 2jvoA5 SER 100 HA 0.13 0.00 0.28 -0.75 4.49 4.15 2jvoA5 SER 100 HB2 0.19 0.02 -0.24 -0.04 3.95 3.88 2jvoA5 SER 100 HB3 0.11 0.00 -0.12 -0.04 3.93 3.88 2jvoA5 LYS 101 H -0.09 0.11 0.11 -0.55 8.42 7.99 2jvoA5 LYS 101 HA -0.02 0.10 0.24 -0.75 4.32 3.89 2jvoA5 LYS 101 HB2 -0.22 -0.01 0.10 -0.04 1.87 1.70 2jvoA5 LYS 101 HB3 -0.06 0.03 0.19 -0.04 1.79 1.91 2jvoA5 LYS 101 HG2 0.03 0.03 0.05 -0.04 1.46 1.53 2jvoA5 LYS 101 HG3 0.07 -0.05 0.06 -0.04 1.46 1.50 2jvoA5 LYS 101 HD2 0.17 -0.00 0.03 -0.04 1.69 1.85 2jvoA5 LYS 101 HD3 0.06 0.01 0.03 -0.04 1.68 1.74 2jvoA5 LYS 101 HE2 0.06 0.00 0.00 -0.04 2.99 3.02 2jvoA5 LYS 101 HE3 0.11 -0.02 -0.01 -0.04 2.99 3.03 2jvoA5 LEU 102 H -0.08 0.51 -0.71 -0.55 8.37 7.54 2jvoA5 LEU 102 HA -0.09 0.16 0.55 -0.75 4.35 4.21 2jvoA5 LEU 102 HB2 -0.19 0.10 -0.15 -0.04 1.64 1.36 2jvoA5 LEU 102 HB3 -0.22 -0.06 -0.04 -0.04 1.64 1.28 2jvoA5 LEU 102 HG -0.17 -0.36 -0.17 -0.04 1.64 0.90 2jvoA5 LEU 102 HD13 -0.10 0.04 0.02 -0.04 0.93 0.84 2jvoA5 LEU 102 HD23 -0.33 0.02 -0.07 -0.04 0.89 0.48 2jvoA5 PRO 103 HA -0.03 0.14 0.54 -0.51 4.44 4.57 2jvoA5 PRO 103 HB2 -0.03 -0.00 0.16 -0.04 2.28 2.36 2jvoA5 PRO 103 HB3 -0.02 0.17 0.13 -0.04 2.02 2.25 2jvoA5 PRO 103 HG2 -0.04 0.01 -0.06 -0.04 2.03 1.90 2jvoA5 PRO 103 HG3 -0.03 0.05 0.04 -0.04 2.03 2.05 2jvoA5 PRO 103 HD2 -0.06 0.09 0.13 -0.04 3.68 3.80 2jvoA5 PRO 103 HD3 -0.04 0.18 0.04 -0.04 3.65 3.79 2jvoA5 ALA 104 H -0.11 0.08 -0.72 -0.55 8.40 7.10 2jvoA5 ALA 104 HA -0.07 0.20 0.51 -0.75 4.34 4.22 2jvoA5 ALA 104 HB3 -0.08 0.02 -0.10 -0.04 1.41 1.21