============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 5 0.840 1.920 8.426 3.400 -99.200 -91.000 TRP 18 1.040 8.460 -3.822 0.810 -99.200 -91.000 TRP6 18 1.020 6.678 -2.460 -0.054 -99.200 -91.000 PHE 34 1.000 8.434 1.301 6.866 -99.200 -91.000 PHE 42 1.000 -6.402 -9.986 7.478 -99.200 -91.000 PHE 50 1.000 7.529 9.104 -0.509 -99.200 -91.000 PHE 68 1.000 -1.613 -7.894 -4.467 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jvrA9 PRO 25 HA -0.04 -0.03 0.18 -0.51 4.44 4.04 2jvrA9 PRO 25 HB2 -0.08 -0.07 0.24 -0.04 2.28 2.33 2jvrA9 PRO 25 HB3 -0.05 -0.00 0.13 -0.04 2.02 2.06 2jvrA9 PRO 25 HG2 -0.11 -0.04 0.09 -0.04 2.03 1.93 2jvrA9 PRO 25 HG3 -0.06 0.01 0.08 -0.04 2.03 2.01 2jvrA9 PRO 25 HD2 -0.12 -0.06 0.12 -0.04 3.68 3.58 2jvrA9 PRO 25 HD3 -0.07 -0.02 0.07 -0.04 3.65 3.59 2jvrA9 ALA 26 H -0.03 0.09 0.18 -0.55 8.40 8.09 2jvrA9 ALA 26 HA 0.00 0.05 0.51 -0.75 4.34 4.15 2jvrA9 ALA 26 HB3 0.01 -0.00 0.17 -0.04 1.41 1.55 2jvrA9 LYS 27 H -0.01 0.40 -0.01 -0.55 8.42 8.25 2jvrA9 LYS 27 HA 0.03 0.13 0.42 -0.75 4.32 4.15 2jvrA9 LYS 27 HB2 0.09 -0.14 -0.15 -0.04 1.87 1.63 2jvrA9 LYS 27 HB3 0.15 -0.06 -0.39 -0.04 1.79 1.45 2jvrA9 LYS 27 HG2 0.06 0.20 0.08 -0.04 1.46 1.76 2jvrA9 LYS 27 HG3 0.11 -0.25 -0.00 -0.04 1.46 1.28 2jvrA9 LYS 27 HD2 0.19 -0.06 -0.27 -0.04 1.69 1.50 2jvrA9 LYS 27 HD3 0.08 0.12 0.04 -0.04 1.68 1.87 2jvrA9 LYS 27 HE2 0.08 -0.13 -0.04 -0.04 2.99 2.86 2jvrA9 LYS 27 HE3 0.09 0.04 -0.03 -0.04 2.99 3.06 2jvrA9 ARG 28 H 0.05 0.27 0.03 -0.55 8.46 8.25 2jvrA9 ARG 28 HA -0.10 0.11 0.26 -0.75 4.34 3.86 2jvrA9 ARG 28 HB2 -0.02 0.06 -0.05 -0.04 1.90 1.85 2jvrA9 ARG 28 HB3 -0.02 -0.01 -0.00 -0.04 1.80 1.73 2jvrA9 ARG 28 HG2 -0.10 -0.07 0.01 -0.04 1.67 1.48 2jvrA9 ARG 28 HG3 -0.10 0.15 0.20 -0.04 1.67 1.88 2jvrA9 ARG 28 HD2 -0.05 0.06 0.01 -0.04 3.22 3.20 2jvrA9 ARG 28 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2jvrA9 TYR 29 H -0.27 0.31 0.20 -0.55 8.29 7.98 2jvrA9 TYR 29 HA 0.00 0.18 0.68 -0.75 4.56 4.67 2jvrA9 TYR 29 HB2 0.01 -0.04 0.06 -0.04 3.06 3.05 2jvrA9 TYR 29 HB3 0.02 0.04 -0.13 -0.04 2.98 2.87 2jvrA9 TYR 29 HD2 0.03 -0.00 -0.43 -0.04 7.15 6.71 2jvrA9 TYR 29 HE2 0.11 0.10 -0.31 -0.04 6.85 6.70 2jvrA9 ARG 30 H 0.21 0.10 0.18 -0.55 8.46 8.40 2jvrA9 ARG 30 HA 0.01 0.40 0.89 -0.75 4.34 4.88 2jvrA9 ARG 30 HB2 0.00 0.01 -0.23 -0.04 1.90 1.64 2jvrA9 ARG 30 HB3 0.03 -0.09 -0.03 -0.04 1.80 1.68 2jvrA9 ARG 30 HG2 -0.13 0.14 -0.03 -0.04 1.67 1.61 2jvrA9 ARG 30 HG3 -0.03 -0.01 -0.09 -0.04 1.67 1.50 2jvrA9 ARG 30 HD2 -0.03 0.01 -0.25 -0.04 3.22 2.90 2jvrA9 ARG 30 HD3 -0.12 0.02 -0.18 -0.04 3.22 2.91 2jvrA9 ILE 31 H 0.07 0.64 0.21 -0.55 8.25 8.62 2jvrA9 ILE 31 HA 0.04 0.15 0.98 -0.75 4.18 4.59 2jvrA9 ILE 31 HB 0.01 0.17 -0.10 -0.04 1.89 1.93 2jvrA9 ILE 31 HG12 0.18 -0.07 -0.13 -0.04 1.49 1.43 2jvrA9 ILE 31 HG13 0.03 -0.09 -0.24 -0.04 1.21 0.87 2jvrA9 ILE 31 HG23 -0.03 -0.03 -0.23 -0.04 0.93 0.61 2jvrA9 ILE 31 HD13 0.02 0.03 -0.17 -0.04 0.88 0.72 2jvrA9 THR 32 H 0.01 0.71 0.33 -0.55 8.28 8.77 2jvrA9 THR 32 HA 0.00 0.24 0.85 -0.75 4.39 4.73 2jvrA9 THR 32 HB 0.00 0.03 0.13 -0.04 4.32 4.45 2jvrA9 THR 32 HG23 0.02 0.01 -0.10 -0.04 1.22 1.11 2jvrA9 MET 33 H 0.03 0.70 0.30 -0.55 8.47 8.96 2jvrA9 MET 33 HA 0.02 0.28 0.69 -0.75 4.52 4.76 2jvrA9 MET 33 HB2 0.05 -0.12 0.12 -0.04 2.15 2.16 2jvrA9 MET 33 HB3 0.03 0.06 -0.01 -0.04 2.03 2.07 2jvrA9 MET 33 HG2 0.01 0.17 -0.24 -0.04 2.63 2.52 2jvrA9 MET 33 HG3 0.01 -0.08 -0.45 -0.04 2.56 2.01 2jvrA9 MET 33 HE3 0.02 0.00 -0.09 -0.04 2.10 1.99 2jvrA9 LYS 34 H 0.03 0.80 0.30 -0.55 8.42 9.00 2jvrA9 LYS 34 HA 0.15 0.04 0.79 -0.75 4.32 4.55 2jvrA9 LYS 34 HB2 0.08 -0.02 -0.38 -0.04 1.87 1.51 2jvrA9 LYS 34 HB3 0.01 0.13 -0.06 -0.04 1.79 1.83 2jvrA9 LYS 34 HG2 -0.20 -0.07 -0.12 -0.04 1.46 1.03 2jvrA9 LYS 34 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.27 2jvrA9 LYS 34 HD2 -0.11 -0.00 -0.48 -0.04 1.69 1.06 2jvrA9 LYS 34 HD3 -0.20 0.06 -0.13 -0.04 1.68 1.37 2jvrA9 LYS 34 HE2 -0.06 0.03 -0.09 -0.04 2.99 2.83 2jvrA9 LYS 34 HE3 -0.03 -0.04 -0.12 -0.04 2.99 2.76 2jvrA9 ASN 35 H 0.01 0.06 0.12 -0.55 8.53 8.17 2jvrA9 ASN 35 HA -0.13 0.11 0.29 -0.75 4.76 4.27 2jvrA9 ASN 35 HB2 -0.02 0.00 0.31 -0.04 2.88 3.13 2jvrA9 ASN 35 HB3 0.03 0.05 -0.20 -0.04 2.79 2.63 2jvrA9 ASN 35 HD21 0.05 0.14 0.14 -0.04 7.03 7.32 2jvrA9 ASN 35 HD22 0.03 0.02 -0.00 -0.04 7.74 7.74 2jvrA9 LEU 36 H 0.03 0.24 0.23 -0.55 8.37 8.34 2jvrA9 LEU 36 HA -0.11 0.12 0.52 -0.75 4.35 4.12 2jvrA9 LEU 36 HB2 -0.00 0.05 0.15 -0.04 1.64 1.80 2jvrA9 LEU 36 HB3 -0.04 0.04 -0.18 -0.04 1.64 1.42 2jvrA9 LEU 36 HG 0.05 0.05 -0.27 -0.04 1.64 1.42 2jvrA9 LEU 36 HD13 0.01 0.01 -0.04 -0.04 0.93 0.87 2jvrA9 LEU 36 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 2jvrA9 PRO 37 HA 0.22 -0.06 0.25 -0.51 4.44 4.34 2jvrA9 PRO 37 HB2 0.08 0.07 0.18 -0.04 2.28 2.56 2jvrA9 PRO 37 HB3 0.06 0.06 0.14 -0.04 2.02 2.24 2jvrA9 PRO 37 HG2 0.11 0.08 0.08 -0.04 2.03 2.26 2jvrA9 PRO 37 HG3 0.22 0.06 0.11 -0.04 2.03 2.38 2jvrA9 PRO 37 HD2 0.12 0.16 0.03 -0.04 3.68 3.95 2jvrA9 PRO 37 HD3 0.30 0.13 0.21 -0.04 3.65 4.25 2jvrA9 GLU 38 H 0.31 -0.01 -0.22 -0.55 8.60 8.12 2jvrA9 GLU 38 HA 0.03 0.27 0.83 -0.75 4.29 4.66 2jvrA9 GLU 38 HB2 -0.00 0.00 0.20 -0.04 2.09 2.25 2jvrA9 GLU 38 HB3 0.07 0.14 0.09 -0.04 1.99 2.25 2jvrA9 GLU 38 HG2 0.17 -0.06 -0.03 -0.04 2.34 2.38 2jvrA9 GLU 38 HG3 0.15 0.05 0.07 -0.04 2.34 2.57 2jvrA9 GLY 39 H 0.02 -0.05 -0.07 -0.55 8.43 7.79 2jvrA9 GLY 39 HA2 -0.08 -0.02 0.15 -0.51 4.01 3.55 2jvrA9 GLY 39 HA3 -0.05 0.09 0.11 -0.51 4.01 3.65 2jvrA9 CYS 40 H 0.10 0.07 -0.32 -0.55 8.50 7.80 2jvrA9 CYS 40 HA 0.08 0.14 0.27 -0.75 4.58 4.32 2jvrA9 CYS 40 HB2 0.19 -0.07 -0.20 -0.04 2.97 2.84 2jvrA9 CYS 40 HB3 0.26 -0.08 0.04 -0.04 2.97 3.15 2jvrA9 SER 41 H 0.13 0.13 0.19 -0.55 8.46 8.36 2jvrA9 SER 41 HA 0.13 0.18 0.78 -0.75 4.49 4.82 2jvrA9 SER 41 HB2 0.08 -0.14 0.03 -0.04 3.95 3.88 2jvrA9 SER 41 HB3 0.09 0.02 0.13 -0.04 3.93 4.14 2jvrA9 TRP 42 H 0.29 0.27 0.08 -0.55 7.97 8.06 2jvrA9 TRP 42 HA 0.05 0.08 0.39 -0.75 4.62 4.38 2jvrA9 TRP 42 HB2 0.05 0.06 0.09 -0.04 3.23 3.40 2jvrA9 TRP 42 HB3 0.05 0.04 0.12 -0.04 3.23 3.40 2jvrA9 TRP 42 HD1 0.06 0.04 0.01 -0.04 7.22 7.29 2jvrA9 TRP 42 HE1 0.08 0.11 0.01 -0.04 10.20 10.36 2jvrA9 TRP 42 HE3 0.02 -0.05 -0.04 -0.04 7.59 7.48 2jvrA9 TRP 42 HZ2 0.04 0.21 -0.14 -0.04 7.44 7.51 2jvrA9 TRP 42 HZ3 -0.02 0.01 -0.29 -0.04 7.13 6.79 2jvrA9 TRP 42 HH2 -0.02 0.12 -0.22 -0.04 7.19 7.03 2jvrA9 GLN 43 H 0.05 0.13 -0.13 -0.55 8.47 7.97 2jvrA9 GLN 43 HA -0.37 0.14 0.45 -0.75 4.36 3.83 2jvrA9 GLN 43 HB2 -0.10 0.08 0.09 -0.04 2.15 2.17 2jvrA9 GLN 43 HB3 -0.07 0.01 0.08 -0.04 2.02 2.01 2jvrA9 GLN 43 HG2 -0.01 0.05 0.00 -0.04 2.40 2.40 2jvrA9 GLN 43 HG3 0.00 -0.10 -0.04 -0.04 2.39 2.21 2jvrA9 GLN 43 HE21 0.01 -0.04 -0.20 -0.04 6.97 6.70 2jvrA9 GLN 43 HE22 -0.01 0.05 -0.11 -0.04 7.69 7.59 2jvrA9 ASP 44 H 0.05 0.18 -0.57 -0.55 8.40 7.51 2jvrA9 ASP 44 HA 0.11 0.13 0.44 -0.75 4.63 4.56 2jvrA9 ASP 44 HB2 0.22 0.03 0.19 -0.04 2.71 3.10 2jvrA9 ASP 44 HB3 0.32 0.08 0.02 -0.04 2.70 3.09 2jvrA9 LEU 45 H 0.15 0.44 -0.02 -0.55 8.37 8.40 2jvrA9 LEU 45 HA -0.08 0.06 0.43 -0.75 4.35 4.01 2jvrA9 LEU 45 HB2 0.49 0.04 0.05 -0.04 1.64 2.18 2jvrA9 LEU 45 HB3 0.38 -0.00 -0.05 -0.04 1.64 1.93 2jvrA9 LEU 45 HG 0.28 -0.02 -0.07 -0.04 1.64 1.79 2jvrA9 LEU 45 HD13 0.21 -0.00 -0.08 -0.04 0.93 1.02 2jvrA9 LEU 45 HD23 -0.00 0.01 -0.09 -0.04 0.89 0.77 2jvrA9 LYS 46 H -0.57 0.54 -0.22 -0.55 8.42 7.62 2jvrA9 LYS 46 HA -0.53 0.06 0.43 -0.75 4.32 3.52 2jvrA9 LYS 46 HB2 -0.63 -0.00 0.14 -0.04 1.87 1.34 2jvrA9 LYS 46 HB3 -0.40 0.03 -0.05 -0.04 1.79 1.33 2jvrA9 LYS 46 HG2 -2.43 -0.03 -0.03 -0.04 1.46 -1.06 2jvrA9 LYS 46 HG3 -0.90 -0.05 -0.06 -0.04 1.46 0.41 2jvrA9 LYS 46 HD2 -0.26 0.00 -0.04 -0.04 1.69 1.35 2jvrA9 LYS 46 HD3 -0.29 0.00 -0.04 -0.04 1.68 1.31 2jvrA9 LYS 46 HE2 -0.15 -0.04 -0.03 -0.04 2.99 2.73 2jvrA9 LYS 46 HE3 -0.47 -0.08 -0.07 -0.04 2.99 2.33 2jvrA9 ASP 47 H -0.19 0.44 -0.21 -0.55 8.40 7.90 2jvrA9 ASP 47 HA -0.08 0.01 0.30 -0.75 4.63 4.10 2jvrA9 ASP 47 HB2 -0.04 0.01 0.16 -0.04 2.71 2.80 2jvrA9 ASP 47 HB3 0.03 0.11 0.27 -0.04 2.70 3.06 2jvrA9 LEU 48 H -0.09 0.57 -0.07 -0.55 8.37 8.23 2jvrA9 LEU 48 HA -0.09 0.04 0.26 -0.75 4.35 3.81 2jvrA9 LEU 48 HB2 -0.62 -0.01 0.04 -0.04 1.64 1.00 2jvrA9 LEU 48 HB3 -0.70 0.01 0.06 -0.04 1.64 0.96 2jvrA9 LEU 48 HG -0.20 0.02 -0.04 -0.04 1.64 1.37 2jvrA9 LEU 48 HD13 -0.71 -0.02 -0.10 -0.04 0.93 0.06 2jvrA9 LEU 48 HD23 -0.22 -0.01 -0.34 -0.04 0.89 0.28 2jvrA9 ALA 49 H -0.15 0.54 -0.25 -0.55 8.40 8.00 2jvrA9 ALA 49 HA -0.07 -0.07 0.30 -0.75 4.34 3.74 2jvrA9 ALA 49 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 2jvrA9 ARG 50 H -0.09 0.63 -0.29 -0.55 8.46 8.15 2jvrA9 ARG 50 HA -0.05 0.09 0.50 -0.75 4.34 4.13 2jvrA9 ARG 50 HB2 -0.06 0.05 0.04 -0.04 1.90 1.89 2jvrA9 ARG 50 HB3 -0.05 -0.05 0.07 -0.04 1.80 1.73 2jvrA9 ARG 50 HG2 -0.12 0.02 -0.25 -0.04 1.67 1.28 2jvrA9 ARG 50 HG3 -0.08 -0.08 -0.06 -0.04 1.67 1.41 2jvrA9 ARG 50 HD2 -0.10 -0.03 -0.11 -0.04 3.22 2.94 2jvrA9 ARG 50 HD3 -0.14 -0.12 -0.07 -0.04 3.22 2.85 2jvrA9 GLU 51 H -0.06 0.44 -0.07 -0.55 8.60 8.37 2jvrA9 GLU 51 HA -0.03 0.00 0.55 -0.75 4.29 4.06 2jvrA9 GLU 51 HB2 -0.05 0.14 0.14 -0.04 2.09 2.28 2jvrA9 GLU 51 HB3 -0.02 -0.06 0.06 -0.04 1.99 1.94 2jvrA9 GLU 51 HG2 -0.03 0.24 0.03 -0.04 2.34 2.54 2jvrA9 GLU 51 HG3 0.00 -0.11 -0.03 -0.04 2.34 2.16 2jvrA9 ASN 52 H -0.05 0.30 -0.41 -0.55 8.53 7.82 2jvrA9 ASN 52 HA -0.03 0.15 0.52 -0.75 4.76 4.64 2jvrA9 ASN 52 HB2 -0.07 0.09 -0.01 -0.04 2.88 2.85 2jvrA9 ASN 52 HB3 -0.05 -0.10 -0.11 -0.04 2.79 2.49 2jvrA9 ASN 52 HD21 -0.03 -0.01 -0.06 -0.04 7.03 6.89 2jvrA9 ASN 52 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 2jvrA9 SER 53 H -0.04 0.46 0.13 -0.55 8.46 8.47 2jvrA9 SER 53 HA -0.03 0.06 0.26 -0.75 4.49 4.02 2jvrA9 SER 53 HB2 -0.03 0.06 0.31 -0.04 3.95 4.24 2jvrA9 SER 53 HB3 -0.03 -0.10 0.18 -0.04 3.93 3.94 2jvrA9 LEU 54 H -0.04 0.47 0.14 -0.55 8.37 8.40 2jvrA9 LEU 54 HA -0.06 0.02 0.66 -0.75 4.35 4.21 2jvrA9 LEU 54 HB2 -0.02 0.06 0.06 -0.04 1.64 1.70 2jvrA9 LEU 54 HB3 0.02 -0.02 -0.13 -0.04 1.64 1.47 2jvrA9 LEU 54 HG -0.01 0.03 -0.07 -0.04 1.64 1.54 2jvrA9 LEU 54 HD13 0.03 -0.03 -0.10 -0.04 0.93 0.79 2jvrA9 LEU 54 HD23 -0.04 -0.02 -0.07 -0.04 0.89 0.72 2jvrA9 GLU 55 H -0.07 -0.03 0.02 -0.55 8.60 7.97 2jvrA9 GLU 55 HA 0.02 0.15 0.50 -0.75 4.29 4.21 2jvrA9 GLU 55 HB2 -0.05 0.15 -0.16 -0.04 2.09 1.98 2jvrA9 GLU 55 HB3 -0.17 -0.19 0.08 -0.04 1.99 1.68 2jvrA9 GLU 55 HG2 -0.00 -0.05 -0.02 -0.04 2.34 2.23 2jvrA9 GLU 55 HG3 0.05 0.25 -0.11 -0.04 2.34 2.49 2jvrA9 THR 56 H -0.24 0.03 0.14 -0.55 8.28 7.65 2jvrA9 THR 56 HA -0.19 -0.05 0.34 -0.75 4.39 3.74 2jvrA9 THR 56 HB 0.08 0.13 0.17 -0.04 4.32 4.66 2jvrA9 THR 56 HG23 0.07 -0.03 -0.22 -0.04 1.22 1.00 2jvrA9 THR 57 H 0.31 0.55 0.43 -0.55 8.28 9.02 2jvrA9 THR 57 HA 0.26 0.11 0.73 -0.75 4.39 4.74 2jvrA9 THR 57 HB 0.28 -0.00 0.13 -0.04 4.32 4.69 2jvrA9 THR 57 HG23 0.10 -0.00 -0.03 -0.04 1.22 1.24 2jvrA9 PHE 58 H 0.03 0.20 0.29 -0.55 8.34 8.31 2jvrA9 PHE 58 HA -0.26 0.14 0.60 -0.75 4.62 4.35 2jvrA9 PHE 58 HB2 -0.19 0.04 0.06 -0.04 3.15 3.02 2jvrA9 PHE 58 HB3 -0.08 0.04 -0.52 -0.04 3.06 2.45 2jvrA9 PHE 58 HD2 -0.19 0.01 -0.14 -0.04 7.28 6.91 2jvrA9 PHE 58 HE2 -0.12 0.00 -0.13 -0.04 7.38 7.09 2jvrA9 PHE 58 HZ -0.09 0.02 -0.08 -0.04 7.32 7.12 2jvrA9 SER 59 H -1.02 0.28 0.16 -0.55 8.46 7.33 2jvrA9 SER 59 HA -1.00 0.28 0.60 -0.75 4.49 3.61 2jvrA9 SER 59 HB2 -0.91 0.03 -0.20 -0.04 3.95 2.83 2jvrA9 SER 59 HB3 -1.63 -0.02 -0.12 -0.04 3.93 2.12 2jvrA9 SER 60 H -0.40 0.61 0.19 -0.55 8.46 8.31 2jvrA9 SER 60 HA -0.01 0.11 0.80 -0.75 4.49 4.64 2jvrA9 SER 60 HB2 0.01 0.05 0.17 -0.04 3.95 4.14 2jvrA9 SER 60 HB3 -0.06 -0.04 0.21 -0.04 3.93 4.00 2jvrA9 VAL 61 H 0.02 0.32 0.25 -0.55 8.24 8.27 2jvrA9 VAL 61 HA 0.05 0.38 0.39 -0.75 4.13 4.20 2jvrA9 VAL 61 HB 0.21 -0.18 -0.17 -0.04 2.12 1.94 2jvrA9 VAL 61 HG13 0.15 0.01 -0.43 -0.04 0.97 0.66 2jvrA9 VAL 61 HG23 0.21 0.03 -0.37 -0.04 0.95 0.78 2jvrA9 ASN 62 H 0.08 0.43 0.10 -0.55 8.53 8.58 2jvrA9 ASN 62 HA 0.04 0.22 0.39 -0.75 4.76 4.65 2jvrA9 ASN 62 HB2 0.06 0.15 0.31 -0.04 2.88 3.36 2jvrA9 ASN 62 HB3 0.04 0.03 0.17 -0.04 2.79 2.99 2jvrA9 ASN 62 HD21 0.13 0.25 -0.22 -0.04 7.03 7.14 2jvrA9 ASN 62 HD22 0.16 -0.14 0.04 -0.04 7.74 7.75 2jvrA9 THR 63 H 0.03 0.03 -0.94 -0.55 8.28 6.86 2jvrA9 THR 63 HA 0.01 0.08 0.49 -0.75 4.39 4.21 2jvrA9 THR 63 HB 0.01 -0.05 0.00 -0.04 4.32 4.24 2jvrA9 THR 63 HG23 0.02 0.05 0.01 -0.04 1.22 1.26 2jvrA9 ARG 64 H -0.01 0.13 0.11 -0.55 8.46 8.14 2jvrA9 ARG 64 HA -0.07 0.32 0.17 -0.75 4.34 4.00 2jvrA9 ARG 64 HB2 -0.03 0.00 0.10 -0.04 1.90 1.93 2jvrA9 ARG 64 HB3 -0.03 -0.02 0.03 -0.04 1.80 1.74 2jvrA9 ARG 64 HG2 -0.03 -0.03 -0.00 -0.04 1.67 1.56 2jvrA9 ARG 64 HG3 -0.06 0.04 -0.07 -0.04 1.67 1.54 2jvrA9 ARG 64 HD2 -0.08 0.20 0.07 -0.04 3.22 3.37 2jvrA9 ARG 64 HD3 -0.04 -0.03 0.03 -0.04 3.22 3.13 2jvrA9 ASP 65 H -0.02 -0.02 -0.41 -0.55 8.40 7.41 2jvrA9 ASP 65 HA 0.02 0.05 0.17 -0.75 4.63 4.12 2jvrA9 ASP 65 HB2 -0.06 -0.07 -0.28 -0.04 2.71 2.25 2jvrA9 ASP 65 HB3 0.11 -0.03 0.04 -0.04 2.70 2.78 2jvrA9 PHE 66 H 0.15 -0.04 0.07 -0.55 8.34 7.97 2jvrA9 PHE 66 HA 0.01 0.19 0.77 -0.75 4.62 4.83 2jvrA9 PHE 66 HB2 0.01 0.08 0.10 -0.04 3.15 3.29 2jvrA9 PHE 66 HB3 0.01 -0.02 0.09 -0.04 3.06 3.10 2jvrA9 PHE 66 HD2 0.01 0.05 -0.09 -0.04 7.28 7.21 2jvrA9 PHE 66 HE2 0.02 0.08 -0.05 -0.04 7.38 7.38 2jvrA9 PHE 66 HZ 0.02 -0.22 -0.15 -0.04 7.32 6.93 2jvrA9 ASP 67 H -1.07 -0.24 -0.01 -0.55 8.40 6.53 2jvrA9 ASP 67 HA -0.35 0.20 0.38 -0.75 4.63 4.12 2jvrA9 ASP 67 HB2 -0.58 0.12 -0.03 -0.04 2.71 2.18 2jvrA9 ASP 67 HB3 -0.99 -0.24 0.06 -0.04 2.70 1.49 2jvrA9 GLY 68 H -1.00 -0.02 0.06 -0.55 8.43 6.92 2jvrA9 GLY 68 HA2 -0.09 0.18 0.17 -0.51 4.01 3.76 2jvrA9 GLY 68 HA3 -0.08 0.19 0.47 -0.51 4.01 4.08 2jvrA9 THR 69 H 0.06 0.24 0.10 -0.55 8.28 8.12 2jvrA9 THR 69 HA 0.18 0.17 0.91 -0.75 4.39 4.89 2jvrA9 THR 69 HB 0.12 0.16 0.06 -0.04 4.32 4.62 2jvrA9 THR 69 HG23 0.34 -0.05 -0.11 -0.04 1.22 1.35 2jvrA9 GLY 70 H 0.10 0.77 0.40 -0.55 8.43 9.16 2jvrA9 GLY 70 HA2 0.03 0.25 0.85 -0.51 4.01 4.63 2jvrA9 GLY 70 HA3 0.07 -0.02 0.33 -0.51 4.01 3.88 2jvrA9 ALA 71 H -0.13 0.38 0.11 -0.55 8.40 8.21 2jvrA9 ALA 71 HA -0.08 0.37 0.90 -0.75 4.34 4.78 2jvrA9 ALA 71 HB3 -0.06 -0.02 0.05 -0.04 1.41 1.34 2jvrA9 LEU 72 H -0.13 0.41 0.15 -0.55 8.37 8.26 2jvrA9 LEU 72 HA -0.55 0.21 0.71 -0.75 4.35 3.96 2jvrA9 LEU 72 HB2 -0.02 -0.05 -0.01 -0.04 1.64 1.53 2jvrA9 LEU 72 HB3 -0.08 -0.01 -0.04 -0.04 1.64 1.48 2jvrA9 LEU 72 HG 0.03 0.01 -0.13 -0.04 1.64 1.51 2jvrA9 LEU 72 HD13 -0.13 0.05 -0.20 -0.04 0.93 0.61 2jvrA9 LEU 72 HD23 -0.03 -0.01 -0.17 -0.04 0.89 0.64 2jvrA9 GLU 73 H -0.46 0.57 0.43 -0.55 8.60 8.59 2jvrA9 GLU 73 HA -0.41 0.22 0.83 -0.75 4.29 4.17 2jvrA9 GLU 73 HB2 -0.27 0.06 -0.03 -0.04 2.09 1.80 2jvrA9 GLU 73 HB3 -0.16 -0.06 0.09 -0.04 1.99 1.81 2jvrA9 GLU 73 HG2 -0.26 -0.01 0.15 -0.04 2.34 2.17 2jvrA9 GLU 73 HG3 -0.02 0.02 0.00 -0.04 2.34 2.31 2jvrA9 PHE 74 H -1.07 0.32 0.20 -0.55 8.34 7.24 2jvrA9 PHE 74 HA -0.17 0.17 0.53 -0.75 4.62 4.40 2jvrA9 PHE 74 HB2 -0.03 -0.02 -0.10 -0.04 3.15 2.96 2jvrA9 PHE 74 HB3 0.00 -0.09 -0.08 -0.04 3.06 2.85 2jvrA9 PHE 74 HD2 0.06 -0.03 0.10 -0.04 7.28 7.38 2jvrA9 PHE 74 HE2 0.05 0.09 -0.09 -0.04 7.38 7.38 2jvrA9 PHE 74 HZ 0.04 0.08 -0.02 -0.04 7.32 7.37 2jvrA9 PRO 75 HA -0.23 0.39 0.45 -0.51 4.44 4.55 2jvrA9 PRO 75 HB2 -0.53 -0.02 0.04 -0.04 2.28 1.73 2jvrA9 PRO 75 HB3 -0.24 0.10 0.22 -0.04 2.02 2.05 2jvrA9 PRO 75 HG2 -0.44 0.07 0.08 -0.04 2.03 1.70 2jvrA9 PRO 75 HG3 -0.29 0.11 0.07 -0.04 2.03 1.87 2jvrA9 PRO 75 HD2 -2.11 0.11 0.18 -0.04 3.68 1.82 2jvrA9 PRO 75 HD3 -0.49 0.12 0.09 -0.04 3.65 3.33 2jvrA9 SER 76 H 0.24 0.09 -0.43 -0.55 8.46 7.81 2jvrA9 SER 76 HA 0.14 0.16 0.65 -0.75 4.49 4.69 2jvrA9 SER 76 HB2 0.46 -0.08 0.08 -0.04 3.95 4.37 2jvrA9 SER 76 HB3 0.18 0.02 0.01 -0.04 3.93 4.11 2jvrA9 GLU 77 H 0.16 0.31 0.02 -0.55 8.60 8.54 2jvrA9 GLU 77 HA -0.03 -0.01 0.21 -0.75 4.29 3.71 2jvrA9 GLU 77 HB2 -0.06 0.02 0.08 -0.04 2.09 2.09 2jvrA9 GLU 77 HB3 0.05 0.05 0.06 -0.04 1.99 2.11 2jvrA9 GLU 77 HG2 0.06 -0.05 0.04 -0.04 2.34 2.35 2jvrA9 GLU 77 HG3 0.01 0.05 -0.12 -0.04 2.34 2.24 2jvrA9 GLU 78 H 0.12 0.07 -0.62 -0.55 8.60 7.62 2jvrA9 GLU 78 HA 0.01 0.11 0.42 -0.75 4.29 4.08 2jvrA9 GLU 78 HB2 0.10 -0.02 0.03 -0.04 2.09 2.15 2jvrA9 GLU 78 HB3 0.03 0.10 0.00 -0.04 1.99 2.08 2jvrA9 GLU 78 HG2 0.08 -0.11 -0.03 -0.04 2.34 2.24 2jvrA9 GLU 78 HG3 0.07 0.06 -0.01 -0.04 2.34 2.42 2jvrA9 ILE 79 H 0.14 0.39 -0.09 -0.55 8.25 8.14 2jvrA9 ILE 79 HA -0.05 0.15 0.30 -0.75 4.18 3.83 2jvrA9 ILE 79 HB 0.19 0.01 0.07 -0.04 1.89 2.12 2jvrA9 ILE 79 HG12 -0.15 0.04 -0.01 -0.04 1.49 1.33 2jvrA9 ILE 79 HG13 -0.08 0.04 0.09 -0.04 1.21 1.21 2jvrA9 ILE 79 HG23 -0.14 -0.00 -0.01 -0.04 0.93 0.74 2jvrA9 ILE 79 HD13 -1.10 0.01 0.04 -0.04 0.88 -0.22 2jvrA9 LEU 80 H -0.13 0.12 -0.31 -0.55 8.37 7.50 2jvrA9 LEU 80 HA -0.37 0.03 0.28 -0.75 4.35 3.53 2jvrA9 LEU 80 HB2 -2.43 -0.06 -0.05 -0.04 1.64 -0.94 2jvrA9 LEU 80 HB3 -0.80 -0.01 0.09 -0.04 1.64 0.88 2jvrA9 LEU 80 HG -0.28 0.13 -0.19 -0.04 1.64 1.25 2jvrA9 LEU 80 HD13 -0.25 -0.02 -0.11 -0.04 0.93 0.51 2jvrA9 LEU 80 HD23 -0.31 -0.02 -0.02 -0.04 0.89 0.50 2jvrA9 VAL 81 H -0.14 0.55 -0.17 -0.55 8.24 7.93 2jvrA9 VAL 81 HA -0.09 0.00 0.27 -0.75 4.13 3.56 2jvrA9 VAL 81 HB -0.05 0.09 0.12 -0.04 2.12 2.24 2jvrA9 VAL 81 HG13 -0.04 0.01 -0.09 -0.04 0.97 0.81 2jvrA9 VAL 81 HG23 -0.07 -0.01 0.00 -0.04 0.95 0.83 2jvrA9 GLU 82 H -0.06 0.41 -0.22 -0.55 8.60 8.18 2jvrA9 GLU 82 HA -0.03 0.08 0.42 -0.75 4.29 4.01 2jvrA9 GLU 82 HB2 -0.04 0.01 0.15 -0.04 2.09 2.17 2jvrA9 GLU 82 HB3 -0.04 0.01 0.03 -0.04 1.99 1.94 2jvrA9 GLU 82 HG2 -0.03 0.06 0.01 -0.04 2.34 2.34 2jvrA9 GLU 82 HG3 -0.04 -0.02 -0.06 -0.04 2.34 2.19 2jvrA9 ALA 83 H -0.05 0.50 -0.10 -0.55 8.40 8.20 2jvrA9 ALA 83 HA -0.03 -0.01 0.19 -0.75 4.34 3.73 2jvrA9 ALA 83 HB3 -0.02 0.01 0.03 -0.04 1.41 1.39 2jvrA9 LEU 84 H -0.06 0.48 -0.35 -0.55 8.37 7.88 2jvrA9 LEU 84 HA -0.04 0.03 0.36 -0.75 4.35 3.95 2jvrA9 LEU 84 HB2 -0.06 0.11 0.08 -0.04 1.64 1.72 2jvrA9 LEU 84 HB3 -0.04 -0.00 0.08 -0.04 1.64 1.63 2jvrA9 LEU 84 HG -0.11 0.03 -0.18 -0.04 1.64 1.34 2jvrA9 LEU 84 HD13 -0.06 -0.02 0.07 -0.04 0.93 0.88 2jvrA9 LEU 84 HD23 -0.06 -0.00 -0.21 -0.04 0.89 0.58 2jvrA9 GLU 85 H -0.04 0.57 -0.13 -0.55 8.60 8.45 2jvrA9 GLU 85 HA -0.02 0.13 0.94 -0.75 4.29 4.58 2jvrA9 GLU 85 HB2 -0.03 0.11 0.15 -0.04 2.09 2.28 2jvrA9 GLU 85 HB3 -0.02 -0.06 0.15 -0.04 1.99 2.02 2jvrA9 GLU 85 HG2 -0.02 -0.03 0.02 -0.04 2.34 2.27 2jvrA9 GLU 85 HG3 -0.03 0.01 -0.03 -0.04 2.34 2.24 2jvrA9 ARG 86 H -0.03 0.23 -0.05 -0.55 8.46 8.06 2jvrA9 ARG 86 HA -0.02 0.15 0.70 -0.75 4.34 4.41 2jvrA9 ARG 86 HB2 -0.03 -0.03 -0.33 -0.04 1.90 1.47 2jvrA9 ARG 86 HB3 -0.03 -0.02 -0.16 -0.04 1.80 1.55 2jvrA9 ARG 86 HG2 -0.03 -0.00 -0.07 -0.04 1.67 1.53 2jvrA9 ARG 86 HG3 -0.02 0.03 0.01 -0.04 1.67 1.65 2jvrA9 ARG 86 HD2 -0.02 0.12 -0.43 -0.04 3.22 2.85 2jvrA9 ARG 86 HD3 -0.03 0.11 -0.05 -0.04 3.22 3.21 2jvrA9 LEU 87 H -0.03 0.54 0.24 -0.55 8.37 8.58 2jvrA9 LEU 87 HA -0.03 0.16 0.72 -0.75 4.35 4.44 2jvrA9 LEU 87 HB2 -0.03 0.03 0.08 -0.04 1.64 1.68 2jvrA9 LEU 87 HB3 -0.04 -0.06 0.02 -0.04 1.64 1.52 2jvrA9 LEU 87 HG -0.07 0.05 -0.08 -0.04 1.64 1.49 2jvrA9 LEU 87 HD13 -0.05 0.04 -0.32 -0.04 0.93 0.56 2jvrA9 LEU 87 HD23 -0.07 -0.03 -0.11 -0.04 0.89 0.63 2jvrA9 ASN 88 H -0.02 0.17 -0.07 -0.55 8.53 8.06 2jvrA9 ASN 88 HA -0.01 -0.15 0.42 -0.75 4.76 4.26 2jvrA9 ASN 88 HB2 -0.02 0.16 0.25 -0.04 2.88 3.23 2jvrA9 ASN 88 HB3 -0.02 0.04 0.19 -0.04 2.79 2.97 2jvrA9 ASN 88 HD21 -0.02 0.06 0.10 -0.04 7.03 7.14 2jvrA9 ASN 88 HD22 -0.02 -0.07 0.07 -0.04 7.74 7.68 2jvrA9 ASN 89 H -0.00 0.42 0.65 -0.55 8.53 9.05 2jvrA9 ASN 89 HA 0.01 -0.08 -0.05 -0.75 4.76 3.88 2jvrA9 ASN 89 HB2 -0.01 -0.09 -0.01 -0.04 2.88 2.73 2jvrA9 ASN 89 HB3 -0.00 0.14 0.09 -0.04 2.79 2.98 2jvrA9 ASN 89 HD21 -0.00 -0.05 -0.05 -0.04 7.03 6.89 2jvrA9 ASN 89 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 2jvrA9 ILE 90 H 0.01 0.59 -0.11 -0.55 8.25 8.19 2jvrA9 ILE 90 HA 0.02 0.09 0.64 -0.75 4.18 4.17 2jvrA9 ILE 90 HB 0.01 -0.00 -0.01 -0.04 1.89 1.84 2jvrA9 ILE 90 HG12 -0.03 0.16 0.07 -0.04 1.49 1.65 2jvrA9 ILE 90 HG13 -0.02 0.07 0.10 -0.04 1.21 1.32 2jvrA9 ILE 90 HG23 -0.01 0.05 -0.32 -0.04 0.93 0.61 2jvrA9 ILE 90 HD13 -0.02 -0.04 -0.33 -0.04 0.88 0.45 2jvrA9 GLU 91 H 0.03 0.18 0.14 -0.55 8.60 8.40 2jvrA9 GLU 91 HA 0.08 0.16 0.68 -0.75 4.29 4.45 2jvrA9 GLU 91 HB2 0.03 0.04 0.12 -0.04 2.09 2.24 2jvrA9 GLU 91 HB3 0.04 -0.02 0.18 -0.04 1.99 2.15 2jvrA9 GLU 91 HG2 0.06 0.07 -0.13 -0.04 2.34 2.30 2jvrA9 GLU 91 HG3 0.03 0.04 -0.07 -0.04 2.34 2.30 2jvrA9 PHE 92 H 0.20 0.42 -0.05 -0.55 8.34 8.36 2jvrA9 PHE 92 HA 0.01 0.17 0.60 -0.75 4.62 4.64 2jvrA9 PHE 92 HB2 0.02 0.08 -0.11 -0.04 3.15 3.10 2jvrA9 PHE 92 HB3 0.02 -0.10 -0.10 -0.04 3.06 2.84 2jvrA9 PHE 92 HD2 0.02 0.03 -0.20 -0.04 7.28 7.10 2jvrA9 PHE 92 HE2 0.02 -0.03 -0.10 -0.04 7.38 7.24 2jvrA9 PHE 92 HZ 0.01 -0.10 -0.32 -0.04 7.32 6.87 2jvrA9 ARG 93 H 0.18 0.38 0.01 -0.55 8.46 8.47 2jvrA9 ARG 93 HA 0.06 0.07 0.27 -0.75 4.34 3.99 2jvrA9 ARG 93 HB2 -0.01 0.06 -0.12 -0.04 1.90 1.79 2jvrA9 ARG 93 HB3 0.02 0.02 0.17 -0.04 1.80 1.97 2jvrA9 ARG 93 HG2 0.11 0.05 0.04 -0.04 1.67 1.83 2jvrA9 ARG 93 HG3 0.31 -0.06 -0.11 -0.04 1.67 1.77 2jvrA9 ARG 93 HD2 0.09 -0.01 -0.04 -0.04 3.22 3.21 2jvrA9 ARG 93 HD3 0.05 0.02 0.00 -0.04 3.22 3.25 2jvrA9 GLY 94 H 0.04 0.02 -0.72 -0.55 8.43 7.22 2jvrA9 GLY 94 HA2 0.00 -0.02 0.27 -0.51 4.01 3.75 2jvrA9 GLY 94 HA3 -0.03 0.14 0.65 -0.51 4.01 4.27 2jvrA9 SER 95 H -0.03 0.49 0.02 -0.55 8.46 8.39 2jvrA9 SER 95 HA 0.01 0.20 0.76 -0.75 4.49 4.70 2jvrA9 SER 95 HB2 -0.09 0.02 0.10 -0.04 3.95 3.95 2jvrA9 SER 95 HB3 0.03 -0.05 0.23 -0.04 3.93 4.09 2jvrA9 VAL 96 H 0.08 0.31 0.22 -0.55 8.24 8.30 2jvrA9 VAL 96 HA 0.12 0.06 0.51 -0.75 4.13 4.07 2jvrA9 VAL 96 HB 0.05 0.12 -0.48 -0.04 2.12 1.76 2jvrA9 VAL 96 HG13 0.03 0.02 -0.26 -0.04 0.97 0.72 2jvrA9 VAL 96 HG23 0.03 -0.01 -0.24 -0.04 0.95 0.69 2jvrA9 ILE 97 H 0.07 0.61 0.08 -0.55 8.25 8.46 2jvrA9 ILE 97 HA 0.07 0.05 0.56 -0.75 4.18 4.10 2jvrA9 ILE 97 HB 0.04 -0.02 -0.14 -0.04 1.89 1.73 2jvrA9 ILE 97 HG12 0.08 -0.02 -0.14 -0.04 1.49 1.37 2jvrA9 ILE 97 HG13 0.00 0.15 0.14 -0.04 1.21 1.46 2jvrA9 ILE 97 HG23 0.19 -0.04 -0.19 -0.04 0.93 0.85 2jvrA9 ILE 97 HD13 -0.13 -0.02 -0.10 -0.04 0.88 0.59 2jvrA9 THR 98 H 0.01 0.64 0.30 -0.55 8.28 8.68 2jvrA9 THR 98 HA -0.00 -0.08 0.91 -0.75 4.39 4.46 2jvrA9 THR 98 HB -0.03 0.07 0.20 -0.04 4.32 4.52 2jvrA9 THR 98 HG23 -0.02 0.02 -0.00 -0.04 1.22 1.17 2jvrA9 VAL 99 H -0.01 0.20 0.22 -0.55 8.24 8.10 2jvrA9 VAL 99 HA -0.00 0.30 1.00 -0.75 4.13 4.68 2jvrA9 VAL 99 HB -0.01 0.02 -0.03 -0.04 2.12 2.06 2jvrA9 VAL 99 HG13 -0.00 0.03 -0.33 -0.04 0.97 0.63 2jvrA9 VAL 99 HG23 -0.02 -0.04 -0.23 -0.04 0.95 0.62 2jvrA9 GLU 100 H -0.01 0.57 0.31 -0.55 8.60 8.93 2jvrA9 GLU 100 HA -0.03 0.08 0.71 -0.75 4.29 4.29 2jvrA9 GLU 100 HB2 -0.02 0.04 0.08 -0.04 2.09 2.16 2jvrA9 GLU 100 HB3 -0.02 0.13 -0.16 -0.04 1.99 1.91 2jvrA9 GLU 100 HG2 -0.01 -0.05 -0.17 -0.04 2.34 2.07 2jvrA9 GLU 100 HG3 -0.01 0.05 -0.10 -0.04 2.34 2.24 2jvrA9 ARG 101 H -0.03 0.19 0.19 -0.55 8.46 8.25 2jvrA9 ARG 101 HA -0.01 0.05 0.72 -0.75 4.34 4.36 2jvrA9 ARG 101 HB2 -0.01 -0.17 0.14 -0.04 1.90 1.81 2jvrA9 ARG 101 HB3 -0.06 0.05 0.16 -0.04 1.80 1.90 2jvrA9 ARG 101 HG2 -0.02 0.02 0.18 -0.04 1.67 1.80 2jvrA9 ARG 101 HG3 -0.01 0.00 -0.00 -0.04 1.67 1.62 2jvrA9 ARG 101 HD2 -0.03 -0.05 0.04 -0.04 3.22 3.14 2jvrA9 ARG 101 HD3 -0.04 0.03 0.06 -0.04 3.22 3.23 2jvrA9 ASP 102 H 0.03 0.59 0.52 -0.55 8.40 8.99 2jvrA9 ASP 102 HA 0.01 0.21 0.74 -0.75 4.63 4.84 2jvrA9 ASP 102 HB2 0.01 -0.00 -0.11 -0.04 2.71 2.56 2jvrA9 ASP 102 HB3 0.02 0.01 -0.18 -0.04 2.70 2.51 2jvrA9 ASP 103 H 0.04 -0.05 0.28 -0.55 8.40 8.12 2jvrA9 ASP 103 HA 0.02 0.24 0.70 -0.75 4.63 4.84 2jvrA9 ASP 103 HB2 0.03 0.08 0.14 -0.04 2.71 2.92 2jvrA9 ASP 103 HB3 0.03 0.03 -0.13 -0.04 2.70 2.59 2jvrA9 ASN 104 H 0.03 -0.08 0.02 -0.55 8.53 7.95 2jvrA9 ASN 104 HA 0.02 0.26 0.56 -0.75 4.76 4.85 2jvrA9 ASN 104 HB2 0.06 0.05 -0.14 -0.04 2.88 2.80 2jvrA9 ASN 104 HB3 0.03 -0.07 0.07 -0.04 2.79 2.78 2jvrA9 ASN 104 HD21 0.01 -0.00 0.06 -0.04 7.03 7.06 2jvrA9 ASN 104 HD22 0.01 0.03 0.04 -0.04 7.74 7.78