============================================================================= 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 4.997 -2.244 5.675 -99.200 -91.000 PHE 12 1.000 -0.910 -8.557 -0.496 -99.200 -91.000 PHE 25 1.000 -3.258 -0.417 -2.304 -99.200 -91.000 PHE 28 1.000 -8.522 2.619 -1.447 -99.200 -91.000 PHE 40 1.000 7.651 -8.754 2.583 -99.200 -91.000 PHE 42 1.000 7.463 -2.062 0.819 -99.200 -91.000 PHE 45 1.000 -2.646 5.977 -2.844 -99.200 -91.000 HIS 59 0.900 -3.425 0.933 8.857 -99.200 -91.000 PHE 63 1.000 -6.458 -8.934 -0.250 -99.200 -91.000 TYR 72 0.840 0.226 9.172 6.830 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvoA12 GLU 28 H -0.00 0.02 0.07 -0.55 8.60 8.14 2jvoA12 GLU 28 HA -0.01 -0.05 0.17 -0.75 4.29 3.63 2jvoA12 GLU 28 HB2 -0.02 -0.00 -0.07 -0.04 2.09 1.96 2jvoA12 GLU 28 HB3 -0.03 -0.03 0.09 -0.04 1.99 1.98 2jvoA12 GLU 28 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.30 2jvoA12 GLU 28 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 2jvoA12 LEU 29 H -0.05 0.23 0.14 -0.55 8.37 8.14 2jvoA12 LEU 29 HA 0.00 0.19 0.60 -0.75 4.35 4.39 2jvoA12 LEU 29 HB2 0.02 0.03 -0.11 -0.04 1.64 1.54 2jvoA12 LEU 29 HB3 -0.09 -0.18 0.01 -0.04 1.64 1.34 2jvoA12 LEU 29 HG 0.25 -0.03 0.02 -0.04 1.64 1.84 2jvoA12 LEU 29 HD13 0.10 -0.05 0.08 -0.04 0.93 1.02 2jvoA12 LEU 29 HD23 0.06 0.06 0.01 -0.04 0.89 0.99 2jvoA12 SER 30 H 0.01 0.23 0.09 -0.55 8.46 8.24 2jvoA12 SER 30 HA -0.04 0.14 0.41 -0.75 4.49 4.25 2jvoA12 SER 30 HB2 0.04 0.07 0.06 -0.04 3.95 4.08 2jvoA12 SER 30 HB3 0.00 0.06 0.08 -0.04 3.93 4.03 2jvoA12 ASN 31 H -0.24 0.02 -0.36 -0.55 8.53 7.40 2jvoA12 ASN 31 HA -1.46 -0.01 0.25 -0.75 4.76 2.79 2jvoA12 ASN 31 HB2 -0.19 0.12 -0.08 -0.04 2.88 2.68 2jvoA12 ASN 31 HB3 -0.42 -0.04 0.14 -0.04 2.79 2.44 2jvoA12 ASN 31 HD21 -0.13 0.01 -0.08 -0.04 7.03 6.79 2jvoA12 ASN 31 HD22 -0.13 -0.02 0.00 -0.04 7.74 7.55 2jvoA12 THR 32 H 0.06 0.08 -0.59 -0.55 8.28 7.28 2jvoA12 THR 32 HA 0.22 0.06 0.72 -0.75 4.39 4.63 2jvoA12 THR 32 HB 0.15 -0.13 0.14 -0.04 4.32 4.45 2jvoA12 THR 32 HG23 0.05 0.02 -0.36 -0.04 1.22 0.89 2jvoA12 ARG 33 H 0.17 0.35 0.16 -0.55 8.46 8.60 2jvoA12 ARG 33 HA -0.17 0.31 1.00 -0.75 4.34 4.72 2jvoA12 ARG 33 HB2 0.08 -0.17 -0.54 -0.04 1.90 1.23 2jvoA12 ARG 33 HB3 0.05 0.06 -0.31 -0.04 1.80 1.56 2jvoA12 ARG 33 HG2 -0.01 0.12 -0.17 -0.04 1.67 1.58 2jvoA12 ARG 33 HG3 0.01 -0.08 -0.46 -0.04 1.67 1.10 2jvoA12 ARG 33 HD2 0.02 -0.05 -0.10 -0.04 3.22 3.05 2jvoA12 ARG 33 HD3 0.05 -0.01 -0.14 -0.04 3.22 3.08 2jvoA12 LEU 34 H -0.29 0.71 0.10 -0.55 8.37 8.34 2jvoA12 LEU 34 HA 0.01 -0.26 0.62 -0.75 4.35 3.96 2jvoA12 LEU 34 HB2 -0.59 -0.04 0.11 -0.04 1.64 1.08 2jvoA12 LEU 34 HB3 0.11 0.03 -0.05 -0.04 1.64 1.69 2jvoA12 LEU 34 HG -0.08 0.08 -0.14 -0.04 1.64 1.45 2jvoA12 LEU 34 HD13 -0.04 -0.01 -0.37 -0.04 0.93 0.47 2jvoA12 LEU 34 HD23 -1.52 0.02 -0.27 -0.04 0.89 -0.92 2jvoA12 PHE 35 H 0.13 0.30 0.35 -0.55 8.34 8.57 2jvoA12 PHE 35 HA -0.28 0.25 0.87 -0.75 4.62 4.71 2jvoA12 PHE 35 HB2 -0.05 -0.02 0.08 -0.04 3.15 3.11 2jvoA12 PHE 35 HB3 -0.03 0.01 0.28 -0.04 3.06 3.29 2jvoA12 PHE 35 HD2 -0.43 0.01 0.00 -0.04 7.28 6.82 2jvoA12 PHE 35 HE2 -0.01 -0.01 -0.08 -0.04 7.38 7.24 2jvoA12 PHE 35 HZ 0.07 0.01 -0.07 -0.04 7.32 7.29 2jvoA12 VAL 36 H -0.16 0.84 0.38 -0.55 8.24 8.74 2jvoA12 VAL 36 HA -0.39 -0.00 0.97 -0.75 4.13 3.95 2jvoA12 VAL 36 HB -0.03 0.02 0.02 -0.04 2.12 2.10 2jvoA12 VAL 36 HG13 0.03 -0.07 -0.39 -0.04 0.97 0.51 2jvoA12 VAL 36 HG23 0.29 0.02 -0.07 -0.04 0.95 1.15 2jvoA12 ARG 37 H -0.50 0.14 0.18 -0.55 8.46 7.73 2jvoA12 ARG 37 HA -0.28 0.29 0.86 -0.75 4.34 4.45 2jvoA12 ARG 37 HB2 -0.62 0.07 0.10 -0.04 1.90 1.41 2jvoA12 ARG 37 HB3 -0.12 -0.06 -0.15 -0.04 1.80 1.43 2jvoA12 ARG 37 HG2 -0.21 -0.02 -0.13 -0.04 1.67 1.27 2jvoA12 ARG 37 HG3 -0.72 -0.09 -0.17 -0.04 1.67 0.66 2jvoA12 ARG 37 HD2 -0.30 0.06 -0.16 -0.04 3.22 2.79 2jvoA12 ARG 37 HD3 -0.12 -0.02 -0.07 -0.04 3.22 2.96 2jvoA12 PRO 38 HA -0.33 0.11 0.50 -0.51 4.44 4.21 2jvoA12 PRO 38 HB2 -0.25 -0.06 0.05 -0.04 2.28 1.97 2jvoA12 PRO 38 HB3 -0.31 0.12 0.13 -0.04 2.02 1.92 2jvoA12 PRO 38 HG2 -1.51 -0.06 0.00 -0.04 2.03 0.41 2jvoA12 PRO 38 HG3 -0.50 0.06 0.05 -0.04 2.03 1.61 2jvoA12 PRO 38 HD2 -1.69 0.07 0.04 -0.04 3.68 2.05 2jvoA12 PRO 38 HD3 -0.63 0.05 0.14 -0.04 3.65 3.16 2jvoA12 PHE 39 H -1.22 0.00 -0.14 -0.55 8.34 6.43 2jvoA12 PHE 39 HA -0.01 0.02 0.29 -0.75 4.62 4.16 2jvoA12 PHE 39 HB2 -0.03 0.14 -0.07 -0.04 3.15 3.15 2jvoA12 PHE 39 HB3 0.04 -0.06 0.04 -0.04 3.06 3.04 2jvoA12 PHE 39 HD2 0.00 0.11 -0.14 -0.04 7.28 7.22 2jvoA12 PHE 39 HE2 -0.52 0.09 -0.20 -0.04 7.38 6.71 2jvoA12 PHE 39 HZ -0.22 -0.02 -0.12 -0.04 7.32 6.91 2jvoA12 PRO 40 HA 0.02 0.26 0.65 -0.51 4.44 4.86 2jvoA12 PRO 40 HB2 0.04 -0.09 0.15 -0.04 2.28 2.33 2jvoA12 PRO 40 HB3 0.03 0.12 0.14 -0.04 2.02 2.27 2jvoA12 PRO 40 HG2 0.06 -0.12 0.00 -0.04 2.03 1.93 2jvoA12 PRO 40 HG3 0.04 0.09 0.06 -0.04 2.03 2.19 2jvoA12 PRO 40 HD2 0.16 0.02 0.18 -0.04 3.68 4.00 2jvoA12 PRO 40 HD3 0.07 0.23 0.15 -0.04 3.65 4.06 2jvoA12 LEU 41 H 0.04 0.18 0.06 -0.55 8.37 8.11 2jvoA12 LEU 41 HA 0.06 0.05 0.27 -0.75 4.35 3.97 2jvoA12 LEU 41 HB2 0.04 -0.02 0.03 -0.04 1.64 1.65 2jvoA12 LEU 41 HB3 0.04 0.04 0.02 -0.04 1.64 1.70 2jvoA12 LEU 41 HG 0.08 -0.08 0.00 -0.04 1.64 1.60 2jvoA12 LEU 41 HD13 0.06 0.04 -0.01 -0.04 0.93 0.98 2jvoA12 LEU 41 HD23 0.05 0.01 0.01 -0.04 0.89 0.91 2jvoA12 ASP 42 H 0.03 -0.02 -0.60 -0.55 8.40 7.27 2jvoA12 ASP 42 HA 0.01 0.05 0.32 -0.75 4.63 4.25 2jvoA12 ASP 42 HB2 0.04 0.01 -0.04 -0.04 2.71 2.68 2jvoA12 ASP 42 HB3 0.01 -0.00 0.01 -0.04 2.70 2.68 2jvoA12 VAL 43 H -0.04 0.36 -0.32 -0.55 8.24 7.70 2jvoA12 VAL 43 HA -0.20 -0.04 0.49 -0.75 4.13 3.63 2jvoA12 VAL 43 HB -0.65 -0.02 -0.01 -0.04 2.12 1.40 2jvoA12 VAL 43 HG13 -0.20 0.07 -0.19 -0.04 0.97 0.61 2jvoA12 VAL 43 HG23 -0.93 -0.02 -0.13 -0.04 0.95 -0.17 2jvoA12 GLN 44 H -0.15 0.07 0.25 -0.55 8.47 8.09 2jvoA12 GLN 44 HA -0.04 0.27 0.68 -0.75 4.36 4.51 2jvoA12 GLN 44 HB2 -0.03 -0.20 0.04 -0.04 2.15 1.92 2jvoA12 GLN 44 HB3 -0.02 -0.01 0.16 -0.04 2.02 2.11 2jvoA12 GLN 44 HG2 -0.03 0.14 -0.18 -0.04 2.40 2.29 2jvoA12 GLN 44 HG3 -0.01 -0.02 -0.04 -0.04 2.39 2.27 2jvoA12 GLN 44 HE21 -0.02 0.22 -0.29 -0.04 6.97 6.84 2jvoA12 GLN 44 HE22 -0.00 0.26 -0.04 -0.04 7.69 7.86 2jvoA12 GLU 45 H -0.01 0.28 0.15 -0.55 8.60 8.47 2jvoA12 GLU 45 HA 0.01 0.07 0.38 -0.75 4.29 3.99 2jvoA12 GLU 45 HB2 0.02 0.06 0.09 -0.04 2.09 2.23 2jvoA12 GLU 45 HB3 0.01 0.08 0.12 -0.04 1.99 2.16 2jvoA12 GLU 45 HG2 0.01 0.03 -0.19 -0.04 2.34 2.14 2jvoA12 GLU 45 HG3 0.01 0.08 -0.00 -0.04 2.34 2.39 2jvoA12 SER 46 H -0.02 0.09 -0.33 -0.55 8.46 7.65 2jvoA12 SER 46 HA -0.01 0.15 0.53 -0.75 4.49 4.41 2jvoA12 SER 46 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.94 2jvoA12 SER 46 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 2jvoA12 GLU 47 H -0.06 0.35 -0.11 -0.55 8.60 8.23 2jvoA12 GLU 47 HA -0.05 0.14 0.47 -0.75 4.29 4.09 2jvoA12 GLU 47 HB2 -0.17 -0.08 0.28 -0.04 2.09 2.07 2jvoA12 GLU 47 HB3 -0.21 0.06 0.04 -0.04 1.99 1.84 2jvoA12 GLU 47 HG2 -0.07 0.07 0.04 -0.04 2.34 2.33 2jvoA12 GLU 47 HG3 -0.01 0.06 0.02 -0.04 2.34 2.37 2jvoA12 LEU 48 H -0.08 0.41 0.01 -0.55 8.37 8.16 2jvoA12 LEU 48 HA -0.08 0.07 0.48 -0.75 4.35 4.07 2jvoA12 LEU 48 HB2 0.08 0.05 0.04 -0.04 1.64 1.78 2jvoA12 LEU 48 HB3 0.36 0.00 0.02 -0.04 1.64 1.98 2jvoA12 LEU 48 HG -0.18 -0.05 -0.07 -0.04 1.64 1.30 2jvoA12 LEU 48 HD13 -0.02 -0.01 -0.34 -0.04 0.93 0.52 2jvoA12 LEU 48 HD23 0.11 0.01 -0.10 -0.04 0.89 0.88 2jvoA12 ASN 49 H 0.01 0.26 -0.49 -0.55 8.53 7.77 2jvoA12 ASN 49 HA 0.06 -0.01 0.58 -0.75 4.76 4.63 2jvoA12 ASN 49 HB2 0.00 -0.01 0.29 -0.04 2.88 3.12 2jvoA12 ASN 49 HB3 -0.00 0.02 0.02 -0.04 2.79 2.78 2jvoA12 ASN 49 HD21 0.03 0.47 0.08 -0.04 7.03 7.57 2jvoA12 ASN 49 HD22 0.04 -0.03 -0.01 -0.04 7.74 7.69 2jvoA12 GLU 50 H -0.04 0.36 -0.19 -0.55 8.60 8.19 2jvoA12 GLU 50 HA -0.06 0.05 0.49 -0.75 4.29 4.01 2jvoA12 GLU 50 HB2 -0.03 0.04 0.23 -0.04 2.09 2.28 2jvoA12 GLU 50 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.93 2jvoA12 GLU 50 HG2 -0.02 0.00 0.07 -0.04 2.34 2.35 2jvoA12 GLU 50 HG3 -0.01 0.02 0.06 -0.04 2.34 2.37 2jvoA12 ILE 51 H -0.18 0.26 -0.33 -0.55 8.25 7.45 2jvoA12 ILE 51 HA -0.24 0.11 0.47 -0.75 4.18 3.76 2jvoA12 ILE 51 HB -0.63 -0.03 0.17 -0.04 1.89 1.36 2jvoA12 ILE 51 HG12 -0.35 0.00 -0.04 -0.04 1.49 1.07 2jvoA12 ILE 51 HG13 -0.26 0.08 -0.04 -0.04 1.21 0.95 2jvoA12 ILE 51 HG23 -0.97 -0.02 -0.12 -0.04 0.93 -0.21 2jvoA12 ILE 51 HD13 -0.73 -0.05 -0.14 -0.04 0.88 -0.08 2jvoA12 PHE 52 H -0.16 0.67 0.09 -0.55 8.34 8.39 2jvoA12 PHE 52 HA -0.11 0.10 0.54 -0.75 4.62 4.39 2jvoA12 PHE 52 HB2 0.10 0.13 0.06 -0.04 3.15 3.41 2jvoA12 PHE 52 HB3 0.40 -0.10 0.01 -0.04 3.06 3.33 2jvoA12 PHE 52 HD2 0.34 0.04 -0.02 -0.04 7.28 7.59 2jvoA12 PHE 52 HE2 0.05 -0.03 -0.08 -0.04 7.38 7.27 2jvoA12 PHE 52 HZ 0.02 -0.02 -0.13 -0.04 7.32 7.15 2jvoA12 GLY 53 H -0.06 0.38 0.07 -0.55 8.43 8.28 2jvoA12 GLY 53 HA2 -0.01 -0.01 0.51 -0.51 4.01 3.98 2jvoA12 GLY 53 HA3 -0.06 0.17 0.36 -0.51 4.01 3.96 2jvoA12 PRO 54 HA -0.14 0.05 0.36 -0.51 4.44 4.20 2jvoA12 PRO 54 HB2 -0.57 0.03 -0.10 -0.04 2.28 1.61 2jvoA12 PRO 54 HB3 -0.13 -0.02 0.04 -0.04 2.02 1.88 2jvoA12 PRO 54 HG2 -0.30 0.13 -0.03 -0.04 2.03 1.78 2jvoA12 PRO 54 HG3 -0.18 -0.01 -0.02 -0.04 2.03 1.78 2jvoA12 PRO 54 HD2 -0.85 0.14 -0.54 -0.04 3.68 2.38 2jvoA12 PRO 54 HD3 -0.28 0.16 -0.33 -0.04 3.65 3.16 2jvoA12 PHE 55 H -0.68 0.33 -0.43 -0.55 8.34 7.01 2jvoA12 PHE 55 HA 0.01 0.08 0.55 -0.75 4.62 4.50 2jvoA12 PHE 55 HB2 0.05 0.01 0.05 -0.04 3.15 3.21 2jvoA12 PHE 55 HB3 -0.02 -0.07 0.03 -0.04 3.06 2.96 2jvoA12 PHE 55 HD2 0.33 -0.01 -0.11 -0.04 7.28 7.44 2jvoA12 PHE 55 HE2 0.10 -0.03 -0.07 -0.04 7.38 7.34 2jvoA12 PHE 55 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 2jvoA12 GLY 56 H 0.02 0.35 0.00 -0.55 8.43 8.26 2jvoA12 GLY 56 HA2 -0.01 0.13 0.26 -0.51 4.01 3.88 2jvoA12 GLY 56 HA3 -0.03 0.17 0.78 -0.51 4.01 4.43 2jvoA12 PRO 57 HA -0.01 0.18 0.17 -0.51 4.44 4.27 2jvoA12 PRO 57 HB2 -0.05 -0.12 0.23 -0.04 2.28 2.30 2jvoA12 PRO 57 HB3 -0.07 0.08 0.08 -0.04 2.02 2.07 2jvoA12 PRO 57 HG2 -0.63 -0.06 0.01 -0.04 2.03 1.31 2jvoA12 PRO 57 HG3 -0.21 0.01 0.07 -0.04 2.03 1.86 2jvoA12 PRO 57 HD2 -0.39 0.08 -0.23 -0.04 3.68 3.11 2jvoA12 PRO 57 HD3 -0.13 0.25 0.12 -0.04 3.65 3.85 2jvoA12 MET 58 H 0.13 0.46 -0.34 -0.55 8.47 8.17 2jvoA12 MET 58 HA 0.51 -0.01 0.53 -0.75 4.52 4.80 2jvoA12 MET 58 HB2 0.16 -0.01 -0.01 -0.04 2.15 2.24 2jvoA12 MET 58 HB3 0.38 -0.05 -0.01 -0.04 2.03 2.31 2jvoA12 MET 58 HG2 0.18 0.05 -0.12 -0.04 2.63 2.70 2jvoA12 MET 58 HG3 0.12 0.06 0.14 -0.04 2.56 2.84 2jvoA12 MET 58 HE3 0.21 -0.04 -0.19 -0.04 2.10 2.03 2jvoA12 LYS 59 H 0.28 0.47 0.59 -0.55 8.42 9.20 2jvoA12 LYS 59 HA 0.08 0.09 0.59 -0.75 4.32 4.33 2jvoA12 LYS 59 HB2 0.10 0.01 0.02 -0.04 1.87 1.96 2jvoA12 LYS 59 HB3 0.16 0.04 0.30 -0.04 1.79 2.25 2jvoA12 LYS 59 HG2 0.05 -0.02 0.03 -0.04 1.46 1.48 2jvoA12 LYS 59 HG3 0.07 -0.08 -0.03 -0.04 1.46 1.38 2jvoA12 LYS 59 HD2 0.04 0.00 -0.39 -0.04 1.69 1.30 2jvoA12 LYS 59 HD3 0.04 -0.03 -0.13 -0.04 1.68 1.53 2jvoA12 LYS 59 HE2 0.10 -0.17 -0.64 -0.04 2.99 2.24 2jvoA12 LYS 59 HE3 0.08 0.03 -0.61 -0.04 2.99 2.45 2jvoA12 GLU 60 H 0.04 0.43 0.37 -0.55 8.60 8.89 2jvoA12 GLU 60 HA 0.02 0.12 0.37 -0.75 4.29 4.04 2jvoA12 GLU 60 HB2 0.01 -0.00 -0.10 -0.04 2.09 1.96 2jvoA12 GLU 60 HB3 -0.00 0.01 0.02 -0.04 1.99 1.97 2jvoA12 GLU 60 HG2 0.01 0.19 0.13 -0.04 2.34 2.63 2jvoA12 GLU 60 HG3 0.00 0.01 0.00 -0.04 2.34 2.32 2jvoA12 VAL 61 H 0.01 0.20 -0.04 -0.55 8.24 7.86 2jvoA12 VAL 61 HA -0.01 0.09 0.61 -0.75 4.13 4.06 2jvoA12 VAL 61 HB 0.02 0.00 0.08 -0.04 2.12 2.19 2jvoA12 VAL 61 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.86 2jvoA12 VAL 61 HG23 0.02 0.03 -0.34 -0.04 0.95 0.62 2jvoA12 LYS 62 H 0.07 0.59 0.10 -0.55 8.42 8.63 2jvoA12 LYS 62 HA 0.04 0.07 0.74 -0.75 4.32 4.42 2jvoA12 LYS 62 HB2 0.13 -0.07 0.09 -0.04 1.87 1.98 2jvoA12 LYS 62 HB3 -0.03 0.02 0.01 -0.04 1.79 1.75 2jvoA12 LYS 62 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 2jvoA12 LYS 62 HG3 0.01 0.11 0.07 -0.04 1.46 1.62 2jvoA12 LYS 62 HD2 -0.11 -0.03 -0.02 -0.04 1.69 1.49 2jvoA12 LYS 62 HD3 -0.08 0.13 -0.03 -0.04 1.68 1.65 2jvoA12 LYS 62 HE2 -0.21 -0.00 -0.06 -0.04 2.99 2.68 2jvoA12 LYS 62 HE3 -0.48 -0.06 -0.07 -0.04 2.99 2.34 2jvoA12 ILE 63 H 0.07 0.21 0.18 -0.55 8.25 8.17 2jvoA12 ILE 63 HA 0.20 0.27 1.01 -0.75 4.18 4.91 2jvoA12 ILE 63 HB 0.05 -0.04 0.11 -0.04 1.89 1.98 2jvoA12 ILE 63 HG12 0.07 0.04 -0.25 -0.04 1.49 1.30 2jvoA12 ILE 63 HG13 0.06 0.12 -0.51 -0.04 1.21 0.84 2jvoA12 ILE 63 HG23 0.05 0.03 -0.07 -0.04 0.93 0.90 2jvoA12 ILE 63 HD13 0.00 -0.03 -0.16 -0.04 0.88 0.65 2jvoA12 LEU 64 H 0.27 0.82 0.32 -0.55 8.37 9.24 2jvoA12 LEU 64 HA 0.13 0.14 0.71 -0.75 4.35 4.57 2jvoA12 LEU 64 HB2 0.39 -0.02 -0.10 -0.04 1.64 1.88 2jvoA12 LEU 64 HB3 0.12 -0.02 0.09 -0.04 1.64 1.78 2jvoA12 LEU 64 HG 0.49 0.04 -0.26 -0.04 1.64 1.88 2jvoA12 LEU 64 HD13 -0.05 0.01 -0.11 -0.04 0.93 0.73 2jvoA12 LEU 64 HD23 -0.01 0.00 -0.35 -0.04 0.89 0.49 2jvoA12 ASN 65 H 0.19 0.16 0.10 -0.55 8.53 8.43 2jvoA12 ASN 65 HA 0.14 0.07 0.26 -0.75 4.76 4.47 2jvoA12 ASN 65 HB2 0.26 0.02 0.15 -0.04 2.88 3.27 2jvoA12 ASN 65 HB3 0.15 0.02 0.20 -0.04 2.79 3.12 2jvoA12 ASN 65 HD21 0.08 0.02 0.06 -0.04 7.03 7.15 2jvoA12 ASN 65 HD22 0.05 0.03 0.06 -0.04 7.74 7.83 2jvoA12 GLY 66 H 0.18 0.70 0.52 -0.55 8.43 9.29 2jvoA12 GLY 66 HA2 0.07 0.10 -0.06 -0.51 4.01 3.61 2jvoA12 GLY 66 HA3 -0.10 0.18 0.69 -0.51 4.01 4.27 2jvoA12 PHE 67 H 0.40 0.19 -0.19 -0.55 8.34 8.18 2jvoA12 PHE 67 HA 0.10 0.26 0.98 -0.75 4.62 5.21 2jvoA12 PHE 67 HB2 0.36 -0.13 -0.13 -0.04 3.15 3.21 2jvoA12 PHE 67 HB3 0.09 0.03 -0.07 -0.04 3.06 3.08 2jvoA12 PHE 67 HD2 0.14 -0.11 -0.33 -0.04 7.28 6.94 2jvoA12 PHE 67 HE2 0.09 0.02 -0.13 -0.04 7.38 7.32 2jvoA12 PHE 67 HZ 0.07 -0.01 -0.08 -0.04 7.32 7.26 2jvoA12 ALA 68 H 0.05 0.70 0.36 -0.55 8.40 8.97 2jvoA12 ALA 68 HA 0.25 0.30 0.91 -0.75 4.34 5.04 2jvoA12 ALA 68 HB3 0.12 -0.01 -0.05 -0.04 1.41 1.43 2jvoA12 PHE 69 H 0.36 0.74 0.11 -0.55 8.34 9.00 2jvoA12 PHE 69 HA 0.07 0.25 0.86 -0.75 4.62 5.04 2jvoA12 PHE 69 HB2 0.01 -0.06 0.13 -0.04 3.15 3.20 2jvoA12 PHE 69 HB3 0.01 0.02 -0.00 -0.04 3.06 3.05 2jvoA12 PHE 69 HD2 0.03 0.07 -0.18 -0.04 7.28 7.16 2jvoA12 PHE 69 HE2 -0.03 -0.01 -0.20 -0.04 7.38 7.11 2jvoA12 PHE 69 HZ 0.05 0.01 -0.14 -0.04 7.32 7.20 2jvoA12 VAL 70 H -0.14 0.58 0.15 -0.55 8.24 8.29 2jvoA12 VAL 70 HA -0.16 0.19 0.83 -0.75 4.13 4.24 2jvoA12 VAL 70 HB -1.13 -0.06 0.10 -0.04 2.12 1.00 2jvoA12 VAL 70 HG13 -0.36 -0.01 0.13 -0.04 0.97 0.68 2jvoA12 VAL 70 HG23 -0.21 0.01 -0.02 -0.04 0.95 0.69 2jvoA12 GLU 71 H -0.23 0.65 0.39 -0.55 8.60 8.86 2jvoA12 GLU 71 HA -0.24 0.27 1.00 -0.75 4.29 4.57 2jvoA12 GLU 71 HB2 -0.05 0.05 -0.43 -0.04 2.09 1.62 2jvoA12 GLU 71 HB3 -0.03 -0.12 0.00 -0.04 1.99 1.80 2jvoA12 GLU 71 HG2 0.02 0.11 -0.08 -0.04 2.34 2.35 2jvoA12 GLU 71 HG3 -0.01 0.00 -0.04 -0.04 2.34 2.24 2jvoA12 PHE 72 H 0.06 0.63 0.35 -0.55 8.34 8.83 2jvoA12 PHE 72 HA 0.02 0.22 0.98 -0.75 4.62 5.09 2jvoA12 PHE 72 HB2 0.04 -0.00 0.05 -0.04 3.15 3.19 2jvoA12 PHE 72 HB3 0.04 -0.09 0.16 -0.04 3.06 3.13 2jvoA12 PHE 72 HD2 0.04 0.05 -0.29 -0.04 7.28 7.04 2jvoA12 PHE 72 HE2 0.08 0.06 -0.31 -0.04 7.38 7.17 2jvoA12 PHE 72 HZ 0.45 0.05 -0.14 -0.04 7.32 7.65 2jvoA12 GLU 73 H 0.14 0.22 0.24 -0.55 8.60 8.65 2jvoA12 GLU 73 HA 0.06 0.19 0.61 -0.75 4.29 4.40 2jvoA12 GLU 73 HB2 0.03 0.02 0.15 -0.04 2.09 2.25 2jvoA12 GLU 73 HB3 0.06 0.04 0.09 -0.04 1.99 2.13 2jvoA12 GLU 73 HG2 0.02 -0.04 0.17 -0.04 2.34 2.45 2jvoA12 GLU 73 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.20 2jvoA12 GLU 74 H 0.08 0.13 0.03 -0.55 8.60 8.29 2jvoA12 GLU 74 HA 0.02 0.19 0.67 -0.75 4.29 4.42 2jvoA12 GLU 74 HB2 0.01 0.08 -0.23 -0.04 2.09 1.90 2jvoA12 GLU 74 HB3 -0.00 -0.10 0.02 -0.04 1.99 1.87 2jvoA12 GLU 74 HG2 0.01 0.14 0.12 -0.04 2.34 2.56 2jvoA12 GLU 74 HG3 0.00 0.04 0.03 -0.04 2.34 2.37 2jvoA12 ALA 75 H 0.02 0.22 0.16 -0.55 8.40 8.25 2jvoA12 ALA 75 HA 0.09 0.23 0.35 -0.75 4.34 4.25 2jvoA12 ALA 75 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 2jvoA12 GLU 76 H 0.02 0.07 -0.27 -0.55 8.60 7.88 2jvoA12 GLU 76 HA 0.03 0.08 0.46 -0.75 4.29 4.10 2jvoA12 GLU 76 HB2 -0.00 -0.05 0.02 -0.04 2.09 2.02 2jvoA12 GLU 76 HB3 -0.01 0.10 -0.10 -0.04 1.99 1.94 2jvoA12 GLU 76 HG2 0.01 -0.07 0.05 -0.04 2.34 2.29 2jvoA12 GLU 76 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 2jvoA12 SER 77 H -0.01 0.29 -0.17 -0.55 8.46 8.02 2jvoA12 SER 77 HA -0.13 0.14 0.36 -0.75 4.49 4.10 2jvoA12 SER 77 HB2 -1.15 0.03 -0.04 -0.04 3.95 2.74 2jvoA12 SER 77 HB3 -0.28 0.00 0.10 -0.04 3.93 3.71 2jvoA12 ALA 78 H 0.23 0.19 -0.13 -0.55 8.40 8.15 2jvoA12 ALA 78 HA 0.36 0.03 0.39 -0.75 4.34 4.37 2jvoA12 ALA 78 HB3 0.34 0.03 0.01 -0.04 1.41 1.75 2jvoA12 ALA 79 H 0.13 0.60 -0.09 -0.55 8.40 8.49 2jvoA12 ALA 79 HA 0.04 -0.01 0.29 -0.75 4.34 3.90 2jvoA12 ALA 79 HB3 0.05 0.02 0.12 -0.04 1.41 1.56 2jvoA12 LYS 80 H -0.00 0.57 -0.15 -0.55 8.42 8.28 2jvoA12 LYS 80 HA -0.05 0.04 0.54 -0.75 4.32 4.09 2jvoA12 LYS 80 HB2 -0.01 -0.00 0.05 -0.04 1.87 1.87 2jvoA12 LYS 80 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.84 2jvoA12 LYS 80 HG2 -0.03 0.07 0.21 -0.04 1.46 1.67 2jvoA12 LYS 80 HG3 -0.07 -0.00 -0.04 -0.04 1.46 1.31 2jvoA12 LYS 80 HD2 0.11 0.08 0.08 -0.04 1.69 1.91 2jvoA12 LYS 80 HD3 0.08 -0.00 0.03 -0.04 1.68 1.75 2jvoA12 LYS 80 HE2 -0.03 -0.15 -0.22 -0.04 2.99 2.55 2jvoA12 LYS 80 HE3 0.01 0.03 -0.02 -0.04 2.99 2.98 2jvoA12 ALA 81 H -0.13 0.55 -0.14 -0.55 8.40 8.14 2jvoA12 ALA 81 HA -1.45 0.03 0.27 -0.75 4.34 2.43 2jvoA12 ALA 81 HB3 0.06 -0.01 0.04 -0.04 1.41 1.46 2jvoA12 ILE 82 H -0.05 0.73 -0.18 -0.55 8.25 8.19 2jvoA12 ILE 82 HA 0.03 0.02 0.48 -0.75 4.18 3.96 2jvoA12 ILE 82 HB -0.08 0.14 0.15 -0.04 1.89 2.06 2jvoA12 ILE 82 HG12 -0.17 0.04 0.11 -0.04 1.49 1.43 2jvoA12 ILE 82 HG13 -0.04 -0.00 -0.09 -0.04 1.21 1.04 2jvoA12 ILE 82 HG23 -0.25 -0.02 -0.07 -0.04 0.93 0.54 2jvoA12 ILE 82 HD13 -0.23 -0.06 -0.26 -0.04 0.88 0.30 2jvoA12 GLU 83 H -0.07 0.52 -0.01 -0.55 8.60 8.50 2jvoA12 GLU 83 HA -0.03 -0.01 0.33 -0.75 4.29 3.83 2jvoA12 GLU 83 HB2 -0.04 0.07 0.20 -0.04 2.09 2.28 2jvoA12 GLU 83 HB3 -0.02 -0.05 0.07 -0.04 1.99 1.96 2jvoA12 GLU 83 HG2 -0.04 0.05 0.12 -0.04 2.34 2.43 2jvoA12 GLU 83 HG3 -0.02 -0.07 0.02 -0.04 2.34 2.23 2jvoA12 GLU 84 H -0.12 0.49 -0.32 -0.55 8.60 8.10 2jvoA12 GLU 84 HA 0.04 -0.01 0.36 -0.75 4.29 3.93 2jvoA12 GLU 84 HB2 -0.38 0.04 0.12 -0.04 2.09 1.82 2jvoA12 GLU 84 HB3 0.26 -0.05 -0.03 -0.04 1.99 2.14 2jvoA12 GLU 84 HG2 -0.02 0.01 -0.01 -0.04 2.34 2.28 2jvoA12 GLU 84 HG3 -0.04 -0.09 -0.17 -0.04 2.34 2.00 2jvoA12 VAL 85 H -0.02 0.52 0.09 -0.55 8.24 8.27 2jvoA12 VAL 85 HA 0.07 0.10 0.76 -0.75 4.13 4.31 2jvoA12 VAL 85 HB 0.20 0.08 -0.37 -0.04 2.12 1.98 2jvoA12 VAL 85 HG13 0.13 -0.00 -0.04 -0.04 0.97 1.02 2jvoA12 VAL 85 HG23 0.07 -0.04 0.05 -0.04 0.95 0.99 2jvoA12 HIS 86 H 0.09 0.56 0.29 -0.55 8.41 8.80 2jvoA12 HIS 86 HA -0.02 -0.06 0.73 -0.75 4.63 4.53 2jvoA12 HIS 86 HB2 -0.04 0.02 0.28 -0.04 3.26 3.48 2jvoA12 HIS 86 HB3 -0.04 0.11 0.21 -0.04 3.20 3.44 2jvoA12 HIS 86 HD2 -0.03 0.00 -0.32 -0.04 6.97 6.57 2jvoA12 HIS 86 HE1 -0.03 -0.09 -0.09 -0.04 7.75 7.49 2jvoA12 GLY 87 H -0.20 0.45 0.37 -0.55 8.43 8.51 2jvoA12 GLY 87 HA2 -0.06 -0.02 0.33 -0.51 4.01 3.76 2jvoA12 GLY 87 HA3 0.09 0.09 0.42 -0.51 4.01 4.10 2jvoA12 LYS 88 H 0.01 0.19 -0.76 -0.55 8.42 7.30 2jvoA12 LYS 88 HA 0.00 0.04 0.59 -0.75 4.32 4.20 2jvoA12 LYS 88 HB2 0.04 0.14 -0.04 -0.04 1.87 1.97 2jvoA12 LYS 88 HB3 0.05 -0.01 -0.07 -0.04 1.79 1.72 2jvoA12 LYS 88 HG2 0.04 0.10 0.01 -0.04 1.46 1.57 2jvoA12 LYS 88 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 2jvoA12 LYS 88 HD2 0.03 -0.05 -0.08 -0.04 1.69 1.54 2jvoA12 LYS 88 HD3 0.03 -0.05 -0.28 -0.04 1.68 1.34 2jvoA12 LYS 88 HE2 0.05 -0.27 -0.38 -0.04 2.99 2.35 2jvoA12 LYS 88 HE3 0.04 0.16 -0.23 -0.04 2.99 2.92 2jvoA12 SER 89 H -0.01 0.16 0.09 -0.55 8.46 8.15 2jvoA12 SER 89 HA -0.04 0.04 0.09 -0.75 4.49 3.83 2jvoA12 SER 89 HB2 -0.05 0.01 -0.23 -0.04 3.95 3.64 2jvoA12 SER 89 HB3 -0.04 0.04 -0.07 -0.04 3.93 3.82 2jvoA12 PHE 90 H 0.03 0.47 0.31 -0.55 8.34 8.60 2jvoA12 PHE 90 HA -0.04 0.14 0.81 -0.75 4.62 4.78 2jvoA12 PHE 90 HB2 -0.06 0.07 0.01 -0.04 3.15 3.13 2jvoA12 PHE 90 HB3 -0.17 -0.02 0.11 -0.04 3.06 2.93 2jvoA12 PHE 90 HD2 0.06 0.02 -0.13 -0.04 7.28 7.19 2jvoA12 PHE 90 HE2 0.09 0.01 -0.03 -0.04 7.38 7.41 2jvoA12 PHE 90 HZ 0.02 -0.00 -0.02 -0.04 7.32 7.28 2jvoA12 ALA 91 H -0.62 0.18 0.07 -0.55 8.40 7.48 2jvoA12 ALA 91 HA -0.14 0.03 0.37 -0.75 4.34 3.84 2jvoA12 ALA 91 HB3 0.14 0.02 -0.04 -0.04 1.41 1.49 2jvoA12 ASN 92 H -0.07 0.47 0.45 -0.55 8.53 8.84 2jvoA12 ASN 92 HA -0.06 0.07 0.50 -0.75 4.76 4.51 2jvoA12 ASN 92 HB2 -0.05 -0.02 0.10 -0.04 2.88 2.87 2jvoA12 ASN 92 HB3 -0.04 0.05 -0.06 -0.04 2.79 2.70 2jvoA12 ASN 92 HD21 -0.09 -0.06 -0.13 -0.04 7.03 6.71 2jvoA12 ASN 92 HD22 -0.11 0.51 0.10 -0.04 7.74 8.20 2jvoA12 GLN 93 H -0.10 0.46 0.30 -0.55 8.47 8.58 2jvoA12 GLN 93 HA -0.08 0.10 0.47 -0.75 4.36 4.10 2jvoA12 GLN 93 HB2 -0.11 0.03 0.16 -0.04 2.15 2.20 2jvoA12 GLN 93 HB3 -0.09 0.12 -0.05 -0.04 2.02 1.95 2jvoA12 GLN 93 HG2 -0.17 -0.07 -0.02 -0.04 2.40 2.10 2jvoA12 GLN 93 HG3 -0.21 0.03 -0.15 -0.04 2.39 2.02 2jvoA12 GLN 93 HE21 -0.10 0.00 -0.04 -0.04 6.97 6.80 2jvoA12 GLN 93 HE22 -0.10 -0.03 -0.02 -0.04 7.69 7.50 2jvoA12 PRO 94 HA -0.09 0.18 0.59 -0.51 4.44 4.61 2jvoA12 PRO 94 HB2 -0.12 0.01 -0.10 -0.04 2.28 2.03 2jvoA12 PRO 94 HB3 -0.06 0.16 -0.30 -0.04 2.02 1.78 2jvoA12 PRO 94 HG2 -0.10 -0.00 0.05 -0.04 2.03 1.94 2jvoA12 PRO 94 HG3 -0.06 0.07 0.04 -0.04 2.03 2.04 2jvoA12 PRO 94 HD2 -0.08 0.11 0.22 -0.04 3.68 3.89 2jvoA12 PRO 94 HD3 -0.06 0.13 0.07 -0.04 3.65 3.74 2jvoA12 LEU 95 H -0.13 0.51 0.32 -0.55 8.37 8.53 2jvoA12 LEU 95 HA -0.28 -0.03 0.65 -0.75 4.35 3.94 2jvoA12 LEU 95 HB2 -0.09 0.27 0.36 -0.04 1.64 2.15 2jvoA12 LEU 95 HB3 -0.10 -0.07 0.01 -0.04 1.64 1.44 2jvoA12 LEU 95 HG -0.12 -0.09 0.04 -0.04 1.64 1.43 2jvoA12 LEU 95 HD13 -0.23 -0.01 0.04 -0.04 0.93 0.69 2jvoA12 LEU 95 HD23 -0.05 0.02 0.01 -0.04 0.89 0.84 2jvoA12 GLU 96 H -0.34 0.34 0.26 -0.55 8.60 8.32 2jvoA12 GLU 96 HA -0.72 0.15 0.80 -0.75 4.29 3.77 2jvoA12 GLU 96 HB2 -0.33 0.03 -0.03 -0.04 2.09 1.72 2jvoA12 GLU 96 HB3 -0.47 0.12 0.24 -0.04 1.99 1.84 2jvoA12 GLU 96 HG2 0.19 -0.13 0.10 -0.04 2.34 2.46 2jvoA12 GLU 96 HG3 -0.00 0.03 0.03 -0.04 2.34 2.36 2jvoA12 VAL 97 H -0.20 0.25 -0.34 -0.55 8.24 7.40 2jvoA12 VAL 97 HA 0.09 -0.18 0.42 -0.75 4.13 3.71 2jvoA12 VAL 97 HB 0.13 0.04 0.02 -0.04 2.12 2.27 2jvoA12 VAL 97 HG13 0.16 0.04 -0.36 -0.04 0.97 0.77 2jvoA12 VAL 97 HG23 0.17 0.00 -0.22 -0.04 0.95 0.86 2jvoA12 VAL 98 H 0.08 0.15 0.32 -0.55 8.24 8.25 2jvoA12 VAL 98 HA -0.11 0.21 0.74 -0.75 4.13 4.21 2jvoA12 VAL 98 HB 0.21 0.08 -0.92 -0.04 2.12 1.46 2jvoA12 VAL 98 HG13 0.15 -0.01 0.10 -0.04 0.97 1.17 2jvoA12 VAL 98 HG23 -0.22 0.05 -0.01 -0.04 0.95 0.73 2jvoA12 TYR 99 H 0.02 0.21 0.15 -0.55 8.29 8.11 2jvoA12 TYR 99 HA 0.03 -0.07 0.72 -0.75 4.56 4.49 2jvoA12 TYR 99 HB2 0.03 0.07 0.12 -0.04 3.06 3.24 2jvoA12 TYR 99 HB3 0.02 -0.24 0.20 -0.04 2.98 2.92 2jvoA12 TYR 99 HD2 0.03 0.06 -0.25 -0.04 7.15 6.95 2jvoA12 TYR 99 HE2 0.02 0.07 -0.09 -0.04 6.85 6.81 2jvoA12 SER 100 H 0.14 0.41 -0.00 -0.55 8.46 8.46 2jvoA12 SER 100 HA 0.14 0.09 0.31 -0.75 4.49 4.27 2jvoA12 SER 100 HB2 0.15 0.02 -0.29 -0.04 3.95 3.79 2jvoA12 SER 100 HB3 0.10 0.06 -0.15 -0.04 3.93 3.90 2jvoA12 LYS 101 H 0.10 0.02 -0.66 -0.55 8.42 7.32 2jvoA12 LYS 101 HA 0.04 -0.02 0.28 -0.75 4.32 3.87 2jvoA12 LYS 101 HB2 -0.09 0.16 -0.17 -0.04 1.87 1.72 2jvoA12 LYS 101 HB3 -0.01 0.02 0.15 -0.04 1.79 1.90 2jvoA12 LYS 101 HG2 0.06 0.01 0.01 -0.04 1.46 1.50 2jvoA12 LYS 101 HG3 0.08 -0.13 -0.14 -0.04 1.46 1.22 2jvoA12 LYS 101 HD2 0.09 0.03 -0.09 -0.04 1.69 1.68 2jvoA12 LYS 101 HD3 0.04 0.02 -0.02 -0.04 1.68 1.69 2jvoA12 LYS 101 HE2 0.07 0.00 -0.02 -0.04 2.99 3.01 2jvoA12 LYS 101 HE3 0.12 -0.04 -0.03 -0.04 2.99 2.99 2jvoA12 LEU 102 H -0.00 0.21 -0.55 -0.55 8.37 7.48 2jvoA12 LEU 102 HA -0.02 0.12 0.52 -0.75 4.35 4.22 2jvoA12 LEU 102 HB2 -0.06 -0.15 0.02 -0.04 1.64 1.41 2jvoA12 LEU 102 HB3 -0.05 0.13 0.07 -0.04 1.64 1.74 2jvoA12 LEU 102 HG -0.11 0.13 -0.19 -0.04 1.64 1.43 2jvoA12 LEU 102 HD13 -0.04 -0.05 -0.11 -0.04 0.93 0.69 2jvoA12 LEU 102 HD23 -0.11 -0.01 -0.06 -0.04 0.89 0.66 2jvoA12 PRO 103 HA -0.02 0.13 0.55 -0.51 4.44 4.59 2jvoA12 PRO 103 HB2 -0.02 0.07 -0.03 -0.04 2.28 2.25 2jvoA12 PRO 103 HB3 -0.02 0.00 0.00 -0.04 2.02 1.97 2jvoA12 PRO 103 HG2 -0.03 0.03 0.02 -0.04 2.03 2.00 2jvoA12 PRO 103 HG3 -0.02 0.07 0.01 -0.04 2.03 2.05 2jvoA12 PRO 103 HD2 -0.03 0.11 0.21 -0.04 3.68 3.92 2jvoA12 PRO 103 HD3 -0.02 0.16 0.10 -0.04 3.65 3.85 2jvoA12 ALA 104 H -0.05 0.09 -0.12 -0.55 8.40 7.77 2jvoA12 ALA 104 HA -0.06 0.15 0.32 -0.75 4.34 4.00 2jvoA12 ALA 104 HB3 -0.08 0.02 0.02 -0.04 1.41 1.33