============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. HIS 1 0.900 15.666 10.996 25.386 -99.200 -91.000 HIS 6 0.900 16.286 9.797 43.045 -99.200 -91.000 HIS 23 0.900 17.689 39.562 31.691 -99.200 -91.000 HIS 24 0.900 11.177 35.323 29.421 -99.200 -91.000 TRP 25 1.040 8.103 42.037 36.402 -99.200 -91.000 TRP6 25 1.020 6.072 42.884 35.584 -99.200 -91.000 PHE 28 1.000 3.940 44.224 30.855 -99.200 -91.000 TYR 33 0.840 11.637 51.918 36.492 -99.200 -91.000 PHE 42 1.000 -4.096 54.741 36.162 -99.200 -91.000 PHE 44 1.000 5.758 49.999 38.546 -99.200 -91.000 PHE 50 1.000 -1.632 41.460 29.669 -99.200 -91.000 TRP 60 1.040 0.452 32.817 30.449 -99.200 -91.000 TRP6 60 1.020 1.750 34.021 31.991 -99.200 -91.000 TYR 66 0.840 5.996 40.174 27.798 -99.200 -91.000 TYR 77 0.840 -6.246 43.601 28.755 -99.200 -91.000 HIS 123 0.900 11.862 10.464 -26.264 -99.200 -91.000 TYR 128 0.840 2.040 7.992 -15.598 -99.200 -91.000 PHE 137 1.000 2.823 29.742 -5.259 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jvrA9 HIS 0 H 0.02 0.00 0.09 -0.55 8.41 7.97 1jvrA9 HIS 0 HA -0.00 -0.08 0.20 -0.75 4.63 4.00 1jvrA9 HIS 0 HB2 -0.00 -0.08 0.06 -0.04 3.26 3.20 1jvrA9 HIS 0 HB3 -0.00 -0.02 0.07 -0.04 3.20 3.20 1jvrA9 HIS 0 HD2 0.00 -0.01 0.02 -0.04 6.97 6.94 1jvrA9 HIS 0 HE1 -0.00 -0.02 -0.04 -0.04 7.75 7.64 1jvrA9 MET 1 H 0.08 0.02 0.09 -0.55 8.47 8.12 1jvrA9 MET 1 HA 0.01 -0.00 0.33 -0.75 4.52 4.11 1jvrA9 MET 1 HB2 -0.01 -0.11 0.15 -0.04 2.15 2.14 1jvrA9 MET 1 HB3 0.06 -0.04 -0.01 -0.04 2.03 2.00 1jvrA9 MET 1 HG2 -0.31 -0.10 -0.63 -0.04 2.63 1.55 1jvrA9 MET 1 HG3 -0.15 0.35 -0.10 -0.04 2.56 2.62 1jvrA9 MET 1 HE3 0.11 -0.03 -0.06 -0.04 2.10 2.09 1jvrA9 GLY 2 H -0.03 0.06 0.09 -0.55 8.43 8.00 1jvrA9 GLY 2 HA2 -0.03 0.20 0.83 -0.51 4.01 4.50 1jvrA9 GLY 2 HA3 -0.02 0.00 0.37 -0.51 4.01 3.86 1jvrA9 GLN 3 H -0.01 0.05 0.16 -0.55 8.47 8.12 1jvrA9 GLN 3 HA -0.03 0.21 0.80 -0.75 4.36 4.59 1jvrA9 GLN 3 HB2 -0.01 -0.03 -0.01 -0.04 2.15 2.06 1jvrA9 GLN 3 HB3 -0.03 0.11 -0.01 -0.04 2.02 2.05 1jvrA9 GLN 3 HG2 -0.02 0.07 -0.10 -0.04 2.40 2.31 1jvrA9 GLN 3 HG3 -0.00 -0.14 0.18 -0.04 2.39 2.39 1jvrA9 GLN 3 HE21 0.01 0.02 0.06 -0.04 6.97 7.02 1jvrA9 GLN 3 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1jvrA9 ILE 4 H 0.02 0.14 0.23 -0.55 8.25 8.09 1jvrA9 ILE 4 HA 0.03 0.15 0.91 -0.75 4.18 4.51 1jvrA9 ILE 4 HB 0.02 -0.01 0.09 -0.04 1.89 1.95 1jvrA9 ILE 4 HG12 0.01 0.02 -0.01 -0.04 1.49 1.47 1jvrA9 ILE 4 HG13 0.01 0.03 -0.71 -0.04 1.21 0.50 1jvrA9 ILE 4 HG23 0.04 0.00 -0.07 -0.04 0.93 0.85 1jvrA9 ILE 4 HD13 0.00 -0.00 -0.04 -0.04 0.88 0.80 1jvrA9 HIS 5 H 0.07 0.10 0.07 -0.55 8.41 8.10 1jvrA9 HIS 5 HA -0.01 -0.05 0.35 -0.75 4.63 4.17 1jvrA9 HIS 5 HB2 -0.01 -0.02 -0.10 -0.04 3.26 3.09 1jvrA9 HIS 5 HB3 -0.01 0.29 0.09 -0.04 3.20 3.53 1jvrA9 HIS 5 HD2 -0.00 0.07 -0.03 -0.04 6.97 6.96 1jvrA9 HIS 5 HE1 -0.00 0.02 0.05 -0.04 7.75 7.78 1jvrA9 GLY 6 H -1.03 0.01 0.14 -0.55 8.43 7.00 1jvrA9 GLY 6 HA2 -0.33 0.02 0.31 -0.51 4.01 3.49 1jvrA9 GLY 6 HA3 -0.15 0.19 0.57 -0.51 4.01 4.12 1jvrA9 LEU 7 H -0.21 -0.16 0.09 -0.55 8.37 7.54 1jvrA9 LEU 7 HA -0.06 0.27 0.59 -0.75 4.35 4.39 1jvrA9 LEU 7 HB2 -0.06 -0.12 -0.29 -0.04 1.64 1.12 1jvrA9 LEU 7 HB3 -0.04 0.01 -0.11 -0.04 1.64 1.46 1jvrA9 LEU 7 HG -0.04 0.15 0.03 -0.04 1.64 1.75 1jvrA9 LEU 7 HD13 -0.02 0.00 -0.18 -0.04 0.93 0.69 1jvrA9 LEU 7 HD23 -0.02 0.00 -0.06 -0.04 0.89 0.77 1jvrA9 SER 8 H -0.10 -0.05 0.13 -0.55 8.46 7.90 1jvrA9 SER 8 HA -0.03 0.09 0.37 -0.75 4.49 4.16 1jvrA9 SER 8 HB2 -0.05 -0.11 0.20 -0.04 3.95 3.94 1jvrA9 SER 8 HB3 -0.03 0.06 0.01 -0.04 3.93 3.93 1jvrA9 PRO 9 HA -0.03 0.05 0.48 -0.51 4.44 4.43 1jvrA9 PRO 9 HB2 -0.03 0.10 0.13 -0.04 2.28 2.43 1jvrA9 PRO 9 HB3 -0.02 0.02 0.06 -0.04 2.02 2.03 1jvrA9 PRO 9 HG2 -0.10 0.07 -0.04 -0.04 2.03 1.93 1jvrA9 PRO 9 HG3 -0.07 0.03 0.03 -0.04 2.03 1.99 1jvrA9 PRO 9 HD2 -0.13 -0.18 -0.27 -0.04 3.68 3.06 1jvrA9 PRO 9 HD3 -0.10 0.04 0.12 -0.04 3.65 3.66 1jvrA9 THR 10 H -0.03 0.60 0.02 -0.55 8.28 8.32 1jvrA9 THR 10 HA -0.03 0.11 0.53 -0.75 4.39 4.25 1jvrA9 THR 10 HB -0.03 0.06 0.16 -0.04 4.32 4.47 1jvrA9 THR 10 HG23 -0.02 -0.02 -0.15 -0.04 1.22 0.99 1jvrA9 PRO 11 HA -0.02 0.13 0.39 -0.51 4.44 4.43 1jvrA9 PRO 11 HB2 -0.02 0.07 -0.07 -0.04 2.28 2.22 1jvrA9 PRO 11 HB3 -0.02 0.02 0.03 -0.04 2.02 2.01 1jvrA9 PRO 11 HG2 -0.02 0.00 0.09 -0.04 2.03 2.06 1jvrA9 PRO 11 HG3 -0.02 0.04 0.08 -0.04 2.03 2.09 1jvrA9 PRO 11 HD2 -0.02 0.00 0.29 -0.04 3.68 3.91 1jvrA9 PRO 11 HD3 -0.02 0.15 0.25 -0.04 3.65 3.99 1jvrA9 ILE 12 H -0.02 0.02 -0.18 -0.55 8.25 7.52 1jvrA9 ILE 12 HA -0.01 0.02 0.28 -0.75 4.18 3.72 1jvrA9 ILE 12 HB -0.02 -0.08 -0.02 -0.04 1.89 1.74 1jvrA9 ILE 12 HG12 -0.01 -0.02 0.03 -0.04 1.49 1.45 1jvrA9 ILE 12 HG13 -0.01 -0.04 0.00 -0.04 1.21 1.13 1jvrA9 ILE 12 HG23 -0.01 0.01 -0.18 -0.04 0.93 0.71 1jvrA9 ILE 12 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85 1jvrA9 PRO 13 HA -0.01 0.00 0.42 -0.51 4.44 4.35 1jvrA9 PRO 13 HB2 -0.01 -0.01 0.18 -0.04 2.28 2.40 1jvrA9 PRO 13 HB3 -0.01 -0.08 0.05 -0.04 2.02 1.94 1jvrA9 PRO 13 HG2 -0.02 0.10 0.06 -0.04 2.03 2.13 1jvrA9 PRO 13 HG3 -0.02 -0.02 0.06 -0.04 2.03 2.01 1jvrA9 PRO 13 HD2 -0.02 -0.09 -1.45 -0.04 3.68 2.09 1jvrA9 PRO 13 HD3 -0.02 -0.12 -0.24 -0.04 3.65 3.23 1jvrA9 LYS 14 H -0.01 0.74 -0.11 -0.55 8.42 8.49 1jvrA9 LYS 14 HA -0.00 -0.09 0.51 -0.75 4.32 3.98 1jvrA9 LYS 14 HB2 -0.01 0.16 -0.42 -0.04 1.87 1.56 1jvrA9 LYS 14 HB3 -0.01 0.00 -0.12 -0.04 1.79 1.62 1jvrA9 LYS 14 HG2 -0.00 -0.18 -0.05 -0.04 1.46 1.18 1jvrA9 LYS 14 HG3 -0.00 -0.15 0.08 -0.04 1.46 1.34 1jvrA9 LYS 14 HD2 -0.00 0.16 0.16 -0.04 1.69 1.96 1jvrA9 LYS 14 HD3 -0.01 0.07 -0.01 -0.04 1.68 1.70 1jvrA9 LYS 14 HE2 0.00 -0.15 0.03 -0.04 2.99 2.83 1jvrA9 LYS 14 HE3 0.00 -0.03 0.05 -0.04 2.99 2.98 1jvrA9 ALA 15 H -0.00 0.07 0.09 -0.55 8.40 8.01 1jvrA9 ALA 15 HA 0.00 0.15 0.57 -0.75 4.34 4.31 1jvrA9 ALA 15 HB3 0.00 -0.02 0.09 -0.04 1.41 1.44 1jvrA9 PRO 16 HA 0.02 0.12 0.43 -0.51 4.44 4.50 1jvrA9 PRO 16 HB2 0.03 -0.09 0.05 -0.04 2.28 2.23 1jvrA9 PRO 16 HB3 0.02 -0.11 0.07 -0.04 2.02 1.96 1jvrA9 PRO 16 HG2 0.01 0.07 0.11 -0.04 2.03 2.18 1jvrA9 PRO 16 HG3 -0.01 0.04 0.10 -0.04 2.03 2.13 1jvrA9 PRO 16 HD2 0.00 0.09 0.11 -0.04 3.68 3.84 1jvrA9 PRO 16 HD3 -0.00 0.09 0.20 -0.04 3.65 3.90 1jvrA9 ARG 17 H 0.01 0.06 -0.01 -0.55 8.46 7.96 1jvrA9 ARG 17 HA -0.01 0.01 0.29 -0.75 4.34 3.88 1jvrA9 ARG 17 HB2 -0.01 0.02 -0.18 -0.04 1.90 1.69 1jvrA9 ARG 17 HB3 -0.01 0.27 -0.16 -0.04 1.80 1.85 1jvrA9 ARG 17 HG2 -0.03 -0.00 -0.03 -0.04 1.67 1.57 1jvrA9 ARG 17 HG3 -0.04 -0.03 -0.20 -0.04 1.67 1.37 1jvrA9 ARG 17 HD2 -0.02 0.01 -0.05 -0.04 3.22 3.12 1jvrA9 ARG 17 HD3 -0.02 -0.01 -0.06 -0.04 3.22 3.09 1jvrA9 GLY 18 H -0.01 0.08 -0.14 -0.55 8.43 7.80 1jvrA9 GLY 18 HA2 -0.09 0.03 0.29 -0.51 4.01 3.72 1jvrA9 GLY 18 HA3 -0.04 0.25 0.63 -0.51 4.01 4.34 1jvrA9 LEU 19 H 0.04 0.24 -0.35 -0.55 8.37 7.75 1jvrA9 LEU 19 HA 0.19 0.05 0.51 -0.75 4.35 4.35 1jvrA9 LEU 19 HB2 0.04 -0.00 -0.14 -0.04 1.64 1.50 1jvrA9 LEU 19 HB3 0.16 0.00 0.03 -0.04 1.64 1.79 1jvrA9 LEU 19 HG 0.24 0.16 0.22 -0.04 1.64 2.21 1jvrA9 LEU 19 HD13 0.02 -0.04 -0.20 -0.04 0.93 0.67 1jvrA9 LEU 19 HD23 0.40 -0.02 -0.04 -0.04 0.89 1.18 1jvrA9 SER 20 H 0.21 0.15 0.00 -0.55 8.46 8.27 1jvrA9 SER 20 HA 0.06 0.05 0.32 -0.75 4.49 4.17 1jvrA9 SER 20 HB2 -0.13 0.09 0.11 -0.04 3.95 3.99 1jvrA9 SER 20 HB3 0.10 0.10 0.11 -0.04 3.93 4.19 1jvrA9 THR 21 H 0.08 0.16 0.18 -0.55 8.28 8.15 1jvrA9 THR 21 HA 0.23 0.19 0.57 -0.75 4.39 4.62 1jvrA9 THR 21 HB 0.11 0.00 0.22 -0.04 4.32 4.61 1jvrA9 THR 21 HG23 0.09 -0.00 -0.07 -0.04 1.22 1.20 1jvrA9 HIS 22 H 0.20 0.18 0.08 -0.55 8.41 8.33 1jvrA9 HIS 22 HA 0.01 0.08 0.29 -0.75 4.63 4.26 1jvrA9 HIS 22 HB2 -0.09 -0.04 0.09 -0.04 3.26 3.18 1jvrA9 HIS 22 HB3 -0.03 0.10 -0.07 -0.04 3.20 3.16 1jvrA9 HIS 22 HD2 -0.01 0.05 -0.01 -0.04 6.97 6.96 1jvrA9 HIS 22 HE1 -0.01 0.03 0.01 -0.04 7.75 7.73 1jvrA9 HIS 23 H 0.10 -0.04 -0.91 -0.55 8.41 7.02 1jvrA9 HIS 23 HA 0.03 0.10 0.35 -0.75 4.63 4.36 1jvrA9 HIS 23 HB2 0.23 0.16 -0.09 -0.04 3.26 3.51 1jvrA9 HIS 23 HB3 0.28 -0.00 -0.09 -0.04 3.20 3.34 1jvrA9 HIS 23 HD2 0.07 0.04 -0.15 -0.04 6.97 6.88 1jvrA9 HIS 23 HE1 0.09 0.19 -0.02 -0.04 7.75 7.97 1jvrA9 TRP 24 H 0.43 0.50 0.01 -0.55 7.97 8.36 1jvrA9 TRP 24 HA 0.25 0.04 0.49 -0.75 4.62 4.64 1jvrA9 TRP 24 HB2 0.17 0.04 0.09 -0.04 3.23 3.49 1jvrA9 TRP 24 HB3 0.10 0.09 0.23 -0.04 3.23 3.60 1jvrA9 TRP 24 HD1 0.01 0.02 -0.06 -0.04 7.22 7.16 1jvrA9 TRP 24 HE1 -0.10 0.01 -0.06 -0.04 10.20 10.01 1jvrA9 TRP 24 HE3 0.36 0.03 0.04 -0.04 7.59 7.98 1jvrA9 TRP 24 HZ2 -0.25 0.00 -0.05 -0.04 7.44 7.10 1jvrA9 TRP 24 HZ3 -0.18 0.02 -0.06 -0.04 7.13 6.88 1jvrA9 TRP 24 HH2 -0.32 -0.02 -0.11 -0.04 7.19 6.70 1jvrA9 LEU 25 H 0.10 1.04 -0.00 -0.55 8.37 8.96 1jvrA9 LEU 25 HA -0.32 -0.03 0.33 -0.75 4.35 3.58 1jvrA9 LEU 25 HB2 -0.08 -0.03 -0.14 -0.04 1.64 1.35 1jvrA9 LEU 25 HB3 -0.19 0.10 -0.04 -0.04 1.64 1.46 1jvrA9 LEU 25 HG -0.18 0.03 -0.04 -0.04 1.64 1.41 1jvrA9 LEU 25 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.74 1jvrA9 LEU 25 HD23 -0.23 0.00 -0.05 -0.04 0.89 0.56 1jvrA9 ASN 26 H -0.07 0.35 -0.83 -0.55 8.53 7.44 1jvrA9 ASN 26 HA -0.12 0.05 0.42 -0.75 4.76 4.35 1jvrA9 ASN 26 HB2 -0.09 0.12 0.15 -0.04 2.88 3.02 1jvrA9 ASN 26 HB3 -0.37 0.22 0.10 -0.04 2.79 2.71 1jvrA9 ASN 26 HD21 -0.07 0.01 0.06 -0.04 7.03 6.99 1jvrA9 ASN 26 HD22 -0.08 0.01 0.06 -0.04 7.74 7.68 1jvrA9 PHE 27 H -0.18 0.72 -0.31 -0.55 8.34 8.02 1jvrA9 PHE 27 HA -0.15 0.13 0.81 -0.75 4.62 4.66 1jvrA9 PHE 27 HB2 0.05 0.05 0.13 -0.04 3.15 3.34 1jvrA9 PHE 27 HB3 -0.84 0.05 0.09 -0.04 3.06 2.32 1jvrA9 PHE 27 HD2 0.39 -0.02 0.07 -0.04 7.28 7.68 1jvrA9 PHE 27 HE2 0.35 -0.02 0.03 -0.04 7.38 7.70 1jvrA9 PHE 27 HZ 0.21 -0.02 0.05 -0.04 7.32 7.52 1jvrA9 LEU 28 H -0.70 0.52 0.10 -0.55 8.37 7.74 1jvrA9 LEU 28 HA -0.58 0.05 0.44 -0.75 4.35 3.51 1jvrA9 LEU 28 HB2 -1.46 0.01 -0.01 -0.04 1.64 0.14 1jvrA9 LEU 28 HB3 -0.46 0.04 -0.00 -0.04 1.64 1.17 1jvrA9 LEU 28 HG -0.22 0.02 -0.02 -0.04 1.64 1.38 1jvrA9 LEU 28 HD13 -0.87 -0.01 -0.02 -0.04 0.93 -0.02 1jvrA9 LEU 28 HD23 -0.11 -0.00 -0.05 -0.04 0.89 0.69 1jvrA9 GLN 29 H -0.16 0.34 -0.40 -0.55 8.47 7.70 1jvrA9 GLN 29 HA 0.07 0.10 0.49 -0.75 4.36 4.26 1jvrA9 GLN 29 HB2 -0.08 0.22 0.16 -0.04 2.15 2.41 1jvrA9 GLN 29 HB3 -0.03 0.02 -0.06 -0.04 2.02 1.90 1jvrA9 GLN 29 HG2 -0.06 -0.03 -0.00 -0.04 2.40 2.26 1jvrA9 GLN 29 HG3 -0.09 -0.04 -0.01 -0.04 2.39 2.22 1jvrA9 GLN 29 HE21 -0.09 -0.02 -0.03 -0.04 6.97 6.79 1jvrA9 GLN 29 HE22 -0.07 0.00 -0.04 -0.04 7.69 7.54 1jvrA9 ALA 30 H 0.00 0.29 -0.19 -0.55 8.40 7.95 1jvrA9 ALA 30 HA 0.04 0.09 0.34 -0.75 4.34 4.06 1jvrA9 ALA 30 HB3 0.06 0.05 0.04 -0.04 1.41 1.52 1jvrA9 ALA 31 H 0.05 0.32 -0.60 -0.55 8.40 7.63 1jvrA9 ALA 31 HA 0.09 0.04 0.40 -0.75 4.34 4.11 1jvrA9 ALA 31 HB3 0.05 0.06 0.01 -0.04 1.41 1.49 1jvrA9 TYR 32 H 0.16 0.35 -0.64 -0.55 8.29 7.61 1jvrA9 TYR 32 HA 0.08 -0.00 0.55 -0.75 4.56 4.43 1jvrA9 TYR 32 HB2 -0.02 0.19 0.35 -0.04 3.06 3.53 1jvrA9 TYR 32 HB3 -0.00 -0.01 -0.02 -0.04 2.98 2.90 1jvrA9 TYR 32 HD2 -0.02 0.07 0.02 -0.04 7.15 7.19 1jvrA9 TYR 32 HE2 0.02 -0.03 -0.02 -0.04 6.85 6.78 1jvrA9 ARG 33 H 0.12 0.29 -0.25 -0.55 8.46 8.07 1jvrA9 ARG 33 HA 0.07 0.08 0.53 -0.75 4.34 4.27 1jvrA9 ARG 33 HB2 0.04 -0.05 0.03 -0.04 1.90 1.88 1jvrA9 ARG 33 HB3 0.05 0.09 0.08 -0.04 1.80 1.98 1jvrA9 ARG 33 HG2 0.02 -0.04 0.03 -0.04 1.67 1.64 1jvrA9 ARG 33 HG3 0.03 0.01 0.04 -0.04 1.67 1.70 1jvrA9 ARG 33 HD2 0.03 0.04 0.18 -0.04 3.22 3.43 1jvrA9 ARG 33 HD3 0.03 -0.01 0.08 -0.04 3.22 3.28 1jvrA9 LEU 34 H 0.07 0.06 -0.76 -0.55 8.37 7.20 1jvrA9 LEU 34 HA 0.03 0.15 0.73 -0.75 4.35 4.51 1jvrA9 LEU 34 HB2 0.04 0.02 0.13 -0.04 1.64 1.78 1jvrA9 LEU 34 HB3 0.03 -0.06 0.08 -0.04 1.64 1.65 1jvrA9 LEU 34 HG 0.06 0.30 -0.02 -0.04 1.64 1.94 1jvrA9 LEU 34 HD13 0.07 -0.06 -0.16 -0.04 0.93 0.74 1jvrA9 LEU 34 HD23 0.03 0.01 -0.07 -0.04 0.89 0.82 1jvrA9 GLN 35 H 0.00 0.11 0.01 -0.55 8.47 8.05 1jvrA9 GLN 35 HA -0.01 0.31 0.97 -0.75 4.36 4.87 1jvrA9 GLN 35 HB2 -0.02 -0.07 0.00 -0.04 2.15 2.02 1jvrA9 GLN 35 HB3 -0.06 -0.08 0.14 -0.04 2.02 1.97 1jvrA9 GLN 35 HG2 -0.05 -0.02 -0.01 -0.04 2.40 2.28 1jvrA9 GLN 35 HG3 -0.02 0.15 0.07 -0.04 2.39 2.55 1jvrA9 GLN 35 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.85 1jvrA9 GLN 35 HE22 -0.02 -0.03 -0.01 -0.04 7.69 7.59 1jvrA9 PRO 36 HA -0.25 -0.01 0.59 -0.51 4.44 4.26 1jvrA9 PRO 36 HB2 -0.02 -0.04 -0.00 -0.04 2.28 2.18 1jvrA9 PRO 36 HB3 -0.22 0.01 0.10 -0.04 2.02 1.88 1jvrA9 PRO 36 HG2 0.11 -0.03 0.09 -0.04 2.03 2.15 1jvrA9 PRO 36 HG3 0.25 0.26 0.10 -0.04 2.03 2.60 1jvrA9 PRO 36 HD2 0.01 0.06 0.17 -0.04 3.68 3.88 1jvrA9 PRO 36 HD3 0.05 0.31 -0.35 -0.04 3.65 3.62 1jvrA9 GLY 37 H -0.47 0.01 0.14 -0.55 8.43 7.56 1jvrA9 GLY 37 HA2 -0.15 0.01 0.39 -0.51 4.01 3.75 1jvrA9 GLY 37 HA3 -0.15 0.23 0.77 -0.51 4.01 4.35 1jvrA9 PRO 38 HA -0.22 -0.04 0.50 -0.51 4.44 4.16 1jvrA9 PRO 38 HB2 -0.06 0.00 0.14 -0.04 2.28 2.33 1jvrA9 PRO 38 HB3 -0.06 0.02 0.12 -0.04 2.02 2.05 1jvrA9 PRO 38 HG2 -0.05 0.08 0.03 -0.04 2.03 2.05 1jvrA9 PRO 38 HG3 -0.03 0.07 0.07 -0.04 2.03 2.10 1jvrA9 PRO 38 HD2 -0.09 0.18 0.16 -0.04 3.68 3.89 1jvrA9 PRO 38 HD3 -0.10 0.13 0.19 -0.04 3.65 3.83 1jvrA9 SER 39 H -0.08 0.13 0.04 -0.55 8.46 8.01 1jvrA9 SER 39 HA -0.07 0.04 0.38 -0.75 4.49 4.09 1jvrA9 SER 39 HB2 -0.14 0.02 0.39 -0.04 3.95 4.18 1jvrA9 SER 39 HB3 -0.09 0.00 0.07 -0.04 3.93 3.87 1jvrA9 ASP 40 H -0.26 0.49 -0.11 -0.55 8.40 7.97 1jvrA9 ASP 40 HA -0.57 0.08 0.33 -0.75 4.63 3.72 1jvrA9 ASP 40 HB2 -1.24 -0.03 0.05 -0.04 2.71 1.45 1jvrA9 ASP 40 HB3 -0.58 0.07 0.09 -0.04 2.70 2.24 1jvrA9 PHE 41 H -0.37 0.11 0.04 -0.55 8.34 7.57 1jvrA9 PHE 41 HA -0.04 -0.03 0.25 -0.75 4.62 4.05 1jvrA9 PHE 41 HB2 -0.01 -0.23 0.28 -0.04 3.15 3.14 1jvrA9 PHE 41 HB3 -0.02 0.30 0.44 -0.04 3.06 3.74 1jvrA9 PHE 41 HD2 -0.03 0.08 -0.12 -0.04 7.28 7.16 1jvrA9 PHE 41 HE2 -0.03 0.04 -0.05 -0.04 7.38 7.30 1jvrA9 PHE 41 HZ -0.02 0.04 -0.04 -0.04 7.32 7.26 1jvrA9 ASP 42 H -0.16 0.22 0.18 -0.55 8.40 8.08 1jvrA9 ASP 42 HA 0.07 0.17 0.54 -0.75 4.63 4.65 1jvrA9 ASP 42 HB2 -0.28 0.22 0.23 -0.04 2.71 2.84 1jvrA9 ASP 42 HB3 -0.78 -0.14 0.19 -0.04 2.70 1.92 1jvrA9 PHE 43 H -0.20 0.11 0.05 -0.55 8.34 7.76 1jvrA9 PHE 43 HA 0.06 0.23 0.63 -0.75 4.62 4.77 1jvrA9 PHE 43 HB2 0.03 -0.01 -0.01 -0.04 3.15 3.13 1jvrA9 PHE 43 HB3 0.10 0.07 0.07 -0.04 3.06 3.25 1jvrA9 PHE 43 HD2 -0.02 0.02 -0.22 -0.04 7.28 7.02 1jvrA9 PHE 43 HE2 -0.18 0.08 -0.09 -0.04 7.38 7.14 1jvrA9 PHE 43 HZ -0.55 0.09 -0.04 -0.04 7.32 6.77 1jvrA9 GLN 44 H 0.13 -0.05 -0.44 -0.55 8.47 7.57 1jvrA9 GLN 44 HA 0.12 0.21 0.56 -0.75 4.36 4.50 1jvrA9 GLN 44 HB2 0.09 -0.03 0.03 -0.04 2.15 2.20 1jvrA9 GLN 44 HB3 0.15 -0.02 0.13 -0.04 2.02 2.24 1jvrA9 GLN 44 HG2 0.08 0.10 -0.01 -0.04 2.40 2.53 1jvrA9 GLN 44 HG3 0.07 0.03 -0.14 -0.04 2.39 2.31 1jvrA9 GLN 44 HE21 0.05 0.01 -0.02 -0.04 6.97 6.98 1jvrA9 GLN 44 HE22 0.05 0.03 -0.02 -0.04 7.69 7.71 1jvrA9 GLN 45 H 0.15 0.30 -0.04 -0.55 8.47 8.33 1jvrA9 GLN 45 HA 0.03 0.11 0.36 -0.75 4.36 4.10 1jvrA9 GLN 45 HB2 0.01 0.28 0.23 -0.04 2.15 2.62 1jvrA9 GLN 45 HB3 -0.04 -0.09 0.04 -0.04 2.02 1.89 1jvrA9 GLN 45 HG2 -0.18 -0.02 0.08 -0.04 2.40 2.23 1jvrA9 GLN 45 HG3 -0.10 0.02 0.07 -0.04 2.39 2.34 1jvrA9 GLN 45 HE21 -1.29 0.07 0.04 -0.04 6.97 5.74 1jvrA9 GLN 45 HE22 -0.49 -0.15 0.11 -0.04 7.69 7.12 1jvrA9 LEU 46 H 0.14 -0.02 -1.10 -0.55 8.37 6.83 1jvrA9 LEU 46 HA 0.16 0.12 0.66 -0.75 4.35 4.53 1jvrA9 LEU 46 HB2 0.10 0.29 0.08 -0.04 1.64 2.07 1jvrA9 LEU 46 HB3 0.16 -0.01 0.03 -0.04 1.64 1.79 1jvrA9 LEU 46 HG -0.23 -0.02 0.03 -0.04 1.64 1.38 1jvrA9 LEU 46 HD13 -0.47 -0.00 -0.07 -0.04 0.93 0.35 1jvrA9 LEU 46 HD23 -0.19 -0.01 -0.12 -0.04 0.89 0.53 1jvrA9 ARG 47 H 0.13 0.36 -0.22 -0.55 8.46 8.18 1jvrA9 ARG 47 HA 0.02 0.01 0.41 -0.75 4.34 4.03 1jvrA9 ARG 47 HB2 0.08 0.28 0.27 -0.04 1.90 2.49 1jvrA9 ARG 47 HB3 0.06 0.06 0.11 -0.04 1.80 1.99 1jvrA9 ARG 47 HG2 -0.01 -0.06 0.08 -0.04 1.67 1.64 1jvrA9 ARG 47 HG3 -0.08 -0.02 0.10 -0.04 1.67 1.63 1jvrA9 ARG 47 HD2 0.03 0.01 0.03 -0.04 3.22 3.24 1jvrA9 ARG 47 HD3 0.01 0.00 -0.00 -0.04 3.22 3.19 1jvrA9 ARG 48 H 0.11 0.22 -0.64 -0.55 8.46 7.60 1jvrA9 ARG 48 HA 0.07 0.09 0.40 -0.75 4.34 4.15 1jvrA9 ARG 48 HB2 0.06 0.00 0.01 -0.04 1.90 1.93 1jvrA9 ARG 48 HB3 0.09 0.12 -0.03 -0.04 1.80 1.94 1jvrA9 ARG 48 HG2 0.03 -0.01 -0.06 -0.04 1.67 1.59 1jvrA9 ARG 48 HG3 0.14 0.02 -0.37 -0.04 1.67 1.42 1jvrA9 ARG 48 HD2 0.06 0.02 -0.03 -0.04 3.22 3.23 1jvrA9 ARG 48 HD3 0.07 -0.03 0.08 -0.04 3.22 3.30 1jvrA9 PHE 49 H 0.30 0.29 -0.32 -0.55 8.34 8.06 1jvrA9 PHE 49 HA 0.18 0.11 0.46 -0.75 4.62 4.61 1jvrA9 PHE 49 HB2 0.28 0.01 0.12 -0.04 3.15 3.53 1jvrA9 PHE 49 HB3 0.20 0.18 0.15 -0.04 3.06 3.55 1jvrA9 PHE 49 HD2 0.27 0.02 -0.02 -0.04 7.28 7.51 1jvrA9 PHE 49 HE2 -0.38 0.01 -0.11 -0.04 7.38 6.86 1jvrA9 PHE 49 HZ -0.34 0.13 -0.13 -0.04 7.32 6.94 1jvrA9 LEU 50 H 0.12 0.30 -0.22 -0.55 8.37 8.03 1jvrA9 LEU 50 HA -0.21 0.07 0.49 -0.75 4.35 3.94 1jvrA9 LEU 50 HB2 -0.07 0.05 0.15 -0.04 1.64 1.74 1jvrA9 LEU 50 HB3 -0.06 0.01 -0.00 -0.04 1.64 1.55 1jvrA9 LEU 50 HG 0.19 0.11 0.02 -0.04 1.64 1.92 1jvrA9 LEU 50 HD13 -0.58 -0.01 -0.06 -0.04 0.93 0.24 1jvrA9 LEU 50 HD23 0.32 -0.01 -0.04 -0.04 0.89 1.13 1jvrA9 LYS 51 H 0.02 0.61 0.00 -0.55 8.42 8.49 1jvrA9 LYS 51 HA 0.04 0.02 0.32 -0.75 4.32 3.94 1jvrA9 LYS 51 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 1jvrA9 LYS 51 HB3 0.03 0.05 0.06 -0.04 1.79 1.90 1jvrA9 LYS 51 HG2 0.02 -0.01 0.08 -0.04 1.46 1.52 1jvrA9 LYS 51 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 1jvrA9 LYS 51 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1jvrA9 LYS 51 HD3 0.03 0.04 -0.15 -0.04 1.68 1.57 1jvrA9 LYS 51 HE2 0.03 -0.00 -0.02 -0.04 2.99 2.95 1jvrA9 LYS 51 HE3 0.02 -0.02 -0.04 -0.04 2.99 2.91 1jvrA9 LEU 52 H 0.02 0.12 -0.97 -0.55 8.37 7.00 1jvrA9 LEU 52 HA 0.05 0.06 0.44 -0.75 4.35 4.14 1jvrA9 LEU 52 HB2 0.11 0.08 0.11 -0.04 1.64 1.89 1jvrA9 LEU 52 HB3 0.03 0.09 0.18 -0.04 1.64 1.90 1jvrA9 LEU 52 HG 0.06 -0.04 -0.05 -0.04 1.64 1.57 1jvrA9 LEU 52 HD13 0.23 -0.01 -0.02 -0.04 0.93 1.09 1jvrA9 LEU 52 HD23 -0.09 0.01 -0.15 -0.04 0.89 0.63 1jvrA9 ALA 53 H -0.20 0.51 0.04 -0.55 8.40 8.20 1jvrA9 ALA 53 HA -0.01 0.04 0.40 -0.75 4.34 4.02 1jvrA9 ALA 53 HB3 -0.89 0.01 0.15 -0.04 1.41 0.64 1jvrA9 LEU 54 H 0.23 0.42 -0.61 -0.55 8.37 7.86 1jvrA9 LEU 54 HA 0.13 -0.04 0.29 -0.75 4.35 3.97 1jvrA9 LEU 54 HB2 0.13 0.03 0.03 -0.04 1.64 1.80 1jvrA9 LEU 54 HB3 0.05 0.06 -0.03 -0.04 1.64 1.68 1jvrA9 LEU 54 HG -0.05 -0.01 0.03 -0.04 1.64 1.57 1jvrA9 LEU 54 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.79 1jvrA9 LEU 54 HD23 0.00 -0.02 -0.05 -0.04 0.89 0.78 1jvrA9 LYS 55 H 0.13 0.75 -0.65 -0.55 8.42 8.09 1jvrA9 LYS 55 HA 0.04 0.01 0.49 -0.75 4.32 4.10 1jvrA9 LYS 55 HB2 0.05 0.00 0.18 -0.04 1.87 2.07 1jvrA9 LYS 55 HB3 0.06 0.05 0.10 -0.04 1.79 1.96 1jvrA9 LYS 55 HG2 0.03 -0.03 0.18 -0.04 1.46 1.61 1jvrA9 LYS 55 HG3 0.03 -0.05 0.11 -0.04 1.46 1.51 1jvrA9 LYS 55 HD2 0.04 -0.00 0.04 -0.04 1.69 1.73 1jvrA9 LYS 55 HD3 0.04 -0.01 0.02 -0.04 1.68 1.69 1jvrA9 LYS 55 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 1jvrA9 LYS 55 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98 1jvrA9 THR 56 H 0.17 0.50 -0.61 -0.55 8.28 7.79 1jvrA9 THR 56 HA 0.02 0.14 0.63 -0.75 4.39 4.43 1jvrA9 THR 56 HB 0.08 0.08 -0.23 -0.04 4.32 4.21 1jvrA9 THR 56 HG23 0.28 0.03 0.15 -0.04 1.22 1.65 1jvrA9 PRO 57 HA -0.52 -0.01 0.58 -0.51 4.44 3.98 1jvrA9 PRO 57 HB2 -0.17 -0.01 0.24 -0.04 2.28 2.29 1jvrA9 PRO 57 HB3 -0.23 0.05 0.13 -0.04 2.02 1.93 1jvrA9 PRO 57 HG2 -0.08 0.02 0.09 -0.04 2.03 2.02 1jvrA9 PRO 57 HG3 -0.09 0.08 0.07 -0.04 2.03 2.04 1jvrA9 PRO 57 HD2 -0.04 0.10 0.07 -0.04 3.68 3.77 1jvrA9 PRO 57 HD3 -0.04 0.27 -0.09 -0.04 3.65 3.74 1jvrA9 ILE 58 H -0.19 0.52 0.23 -0.55 8.25 8.26 1jvrA9 ILE 58 HA -0.05 0.23 0.93 -0.75 4.18 4.53 1jvrA9 ILE 58 HB 0.02 0.04 -0.02 -0.04 1.89 1.89 1jvrA9 ILE 58 HG12 0.07 0.03 -0.05 -0.04 1.49 1.49 1jvrA9 ILE 58 HG13 0.14 -0.00 -0.35 -0.04 1.21 0.95 1jvrA9 ILE 58 HG23 0.12 -0.01 -0.19 -0.04 0.93 0.81 1jvrA9 ILE 58 HD13 0.03 -0.00 0.06 -0.04 0.88 0.93 1jvrA9 TRP 59 H -0.35 0.12 0.26 -0.55 7.97 7.45 1jvrA9 TRP 59 HA -0.03 0.23 0.72 -0.75 4.62 4.79 1jvrA9 TRP 59 HB2 -0.06 -0.04 0.03 -0.04 3.23 3.13 1jvrA9 TRP 59 HB3 -0.06 0.06 0.01 -0.04 3.23 3.20 1jvrA9 TRP 59 HD1 -0.07 -0.01 0.17 -0.04 7.22 7.27 1jvrA9 TRP 59 HE1 -0.09 0.72 0.20 -0.04 10.20 10.98 1jvrA9 TRP 59 HE3 -0.02 -0.10 -0.22 -0.04 7.59 7.20 1jvrA9 TRP 59 HZ2 -0.10 -0.03 -0.55 -0.04 7.44 6.71 1jvrA9 TRP 59 HZ3 0.02 -0.04 -0.06 -0.04 7.13 7.01 1jvrA9 TRP 59 HH2 -0.07 -0.00 -0.08 -0.04 7.19 7.00 1jvrA9 LEU 60 H -0.74 0.00 -0.05 -0.55 8.37 7.04 1jvrA9 LEU 60 HA -0.27 0.09 0.45 -0.75 4.35 3.87 1jvrA9 LEU 60 HB2 -0.75 -0.07 0.11 -0.04 1.64 0.89 1jvrA9 LEU 60 HB3 -0.32 0.07 -0.05 -0.04 1.64 1.30 1jvrA9 LEU 60 HG -0.29 -0.03 0.09 -0.04 1.64 1.37 1jvrA9 LEU 60 HD13 -0.93 -0.07 0.03 -0.04 0.93 -0.08 1jvrA9 LEU 60 HD23 -0.46 -0.01 0.02 -0.04 0.89 0.40 1jvrA9 ASN 61 H -0.18 0.09 -0.29 -0.55 8.53 7.61 1jvrA9 ASN 61 HA -0.07 0.03 0.25 -0.75 4.76 4.22 1jvrA9 ASN 61 HB2 -0.07 0.01 0.01 -0.04 2.88 2.79 1jvrA9 ASN 61 HB3 -0.03 0.07 -0.09 -0.04 2.79 2.70 1jvrA9 ASN 61 HD21 -0.02 0.02 -0.06 -0.04 7.03 6.93 1jvrA9 ASN 61 HD22 -0.03 -0.02 -0.01 -0.04 7.74 7.64 1jvrA9 PRO 62 HA 0.02 0.10 0.43 -0.51 4.44 4.49 1jvrA9 PRO 62 HB2 0.05 -0.03 -0.08 -0.04 2.28 2.18 1jvrA9 PRO 62 HB3 0.03 -0.00 0.04 -0.04 2.02 2.04 1jvrA9 PRO 62 HG2 0.08 -0.09 0.12 -0.04 2.03 2.09 1jvrA9 PRO 62 HG3 0.03 0.04 0.09 -0.04 2.03 2.15 1jvrA9 PRO 62 HD2 -0.02 -0.34 -1.02 -0.04 3.68 2.26 1jvrA9 PRO 62 HD3 -0.02 0.06 -0.07 -0.04 3.65 3.58 1jvrA9 ILE 63 H 0.03 0.01 -1.01 -0.55 8.25 6.73 1jvrA9 ILE 63 HA 0.15 -0.03 0.45 -0.75 4.18 3.99 1jvrA9 ILE 63 HB 0.07 0.23 0.05 -0.04 1.89 2.20 1jvrA9 ILE 63 HG12 0.19 -0.15 0.01 -0.04 1.49 1.50 1jvrA9 ILE 63 HG13 0.34 -0.03 -0.04 -0.04 1.21 1.44 1jvrA9 ILE 63 HG23 0.09 -0.02 -0.22 -0.04 0.93 0.73 1jvrA9 ILE 63 HD13 0.28 -0.05 -0.04 -0.04 0.88 1.02 1jvrA9 ASP 64 H 0.20 0.26 0.00 -0.55 8.40 8.31 1jvrA9 ASP 64 HA -0.02 0.14 0.67 -0.75 4.63 4.66 1jvrA9 ASP 64 HB2 0.07 0.17 -0.36 -0.04 2.71 2.55 1jvrA9 ASP 64 HB3 0.05 -0.23 0.04 -0.04 2.70 2.52 1jvrA9 TYR 65 H -0.06 0.28 0.11 -0.55 8.29 8.07 1jvrA9 TYR 65 HA -0.08 0.08 0.44 -0.75 4.56 4.25 1jvrA9 TYR 65 HB2 -0.20 0.02 0.12 -0.04 3.06 2.96 1jvrA9 TYR 65 HB3 -0.12 0.07 0.01 -0.04 2.98 2.90 1jvrA9 TYR 65 HD2 -0.02 -0.01 -0.05 -0.04 7.15 7.03 1jvrA9 TYR 65 HE2 -0.02 0.01 0.01 -0.04 6.85 6.80 1jvrA9 SER 66 H 0.02 0.08 -0.61 -0.55 8.46 7.41 1jvrA9 SER 66 HA -0.00 0.11 0.43 -0.75 4.49 4.27 1jvrA9 SER 66 HB2 0.02 -0.02 0.03 -0.04 3.95 3.94 1jvrA9 SER 66 HB3 0.00 0.08 -0.08 -0.04 3.93 3.89 1jvrA9 LEU 67 H -0.04 0.43 -0.21 -0.55 8.37 8.01 1jvrA9 LEU 67 HA -0.06 0.18 0.57 -0.75 4.35 4.29 1jvrA9 LEU 67 HB2 0.04 0.02 0.04 -0.04 1.64 1.70 1jvrA9 LEU 67 HB3 0.08 0.06 0.09 -0.04 1.64 1.83 1jvrA9 LEU 67 HG 0.01 0.03 0.05 -0.04 1.64 1.69 1jvrA9 LEU 67 HD13 0.14 -0.02 -0.15 -0.04 0.93 0.87 1jvrA9 LEU 67 HD23 -0.03 -0.01 -0.13 -0.04 0.89 0.69 1jvrA9 LEU 68 H -0.31 0.12 -0.45 -0.55 8.37 7.19 1jvrA9 LEU 68 HA -0.66 0.11 0.51 -0.75 4.35 3.55 1jvrA9 LEU 68 HB2 -0.85 0.10 0.24 -0.04 1.64 1.09 1jvrA9 LEU 68 HB3 -0.79 0.02 0.03 -0.04 1.64 0.86 1jvrA9 LEU 68 HG -0.97 -0.02 -0.01 -0.04 1.64 0.61 1jvrA9 LEU 68 HD13 -0.57 -0.00 -0.01 -0.04 0.93 0.30 1jvrA9 LEU 68 HD23 -1.40 0.01 0.03 -0.04 0.89 -0.51 1jvrA9 ALA 69 H -0.33 0.39 0.03 -0.55 8.40 7.94 1jvrA9 ALA 69 HA -0.12 -0.03 0.34 -0.75 4.34 3.78 1jvrA9 ALA 69 HB3 -0.10 0.03 0.08 -0.04 1.41 1.38 1jvrA9 SER 70 H -0.14 -0.02 -1.20 -0.55 8.46 6.56 1jvrA9 SER 70 HA -0.07 0.07 0.37 -0.75 4.49 4.11 1jvrA9 SER 70 HB2 -0.07 0.06 0.10 -0.04 3.95 4.00 1jvrA9 SER 70 HB3 -0.09 0.24 0.06 -0.04 3.93 4.10 1jvrA9 LEU 71 H -0.16 0.44 -0.08 -0.55 8.37 8.03 1jvrA9 LEU 71 HA -0.09 0.01 0.37 -0.75 4.35 3.89 1jvrA9 LEU 71 HB2 -0.28 0.15 0.28 -0.04 1.64 1.75 1jvrA9 LEU 71 HB3 -0.12 -0.08 -0.01 -0.04 1.64 1.39 1jvrA9 LEU 71 HG -0.10 0.01 0.06 -0.04 1.64 1.56 1jvrA9 LEU 71 HD13 -0.28 -0.01 0.08 -0.04 0.93 0.68 1jvrA9 LEU 71 HD23 -0.14 -0.02 -0.03 -0.04 0.89 0.66 1jvrA9 ILE 72 H -0.06 0.17 -0.29 -0.55 8.25 7.52 1jvrA9 ILE 72 HA -0.54 -0.00 0.35 -0.75 4.18 3.23 1jvrA9 ILE 72 HB -0.15 0.24 0.17 -0.04 1.89 2.11 1jvrA9 ILE 72 HG12 -0.75 -0.02 -0.01 -0.04 1.49 0.67 1jvrA9 ILE 72 HG13 -0.05 0.08 0.02 -0.04 1.21 1.22 1jvrA9 ILE 72 HG23 -0.17 -0.04 -0.05 -0.04 0.93 0.63 1jvrA9 ILE 72 HD13 -0.40 -0.04 -0.07 -0.04 0.88 0.33 1jvrA9 PRO 73 HA -0.03 0.20 0.48 -0.51 4.44 4.59 1jvrA9 PRO 73 HB2 0.05 0.01 0.17 -0.04 2.28 2.46 1jvrA9 PRO 73 HB3 0.02 0.06 0.13 -0.04 2.02 2.19 1jvrA9 PRO 73 HG2 0.24 -0.05 0.01 -0.04 2.03 2.19 1jvrA9 PRO 73 HG3 0.12 0.04 0.08 -0.04 2.03 2.23 1jvrA9 PRO 73 HD2 -0.16 -0.12 0.13 -0.04 3.68 3.50 1jvrA9 PRO 73 HD3 -0.36 0.24 0.19 -0.04 3.65 3.68 1jvrA9 LYS 74 H -0.05 0.67 -0.60 -0.55 8.42 7.88 1jvrA9 LYS 74 HA -0.02 -0.08 0.30 -0.75 4.32 3.77 1jvrA9 LYS 74 HB2 -0.02 0.07 0.00 -0.04 1.87 1.88 1jvrA9 LYS 74 HB3 -0.01 0.03 0.11 -0.04 1.79 1.88 1jvrA9 LYS 74 HG2 -0.02 -0.01 0.05 -0.04 1.46 1.44 1jvrA9 LYS 74 HG3 -0.01 0.00 0.01 -0.04 1.46 1.42 1jvrA9 LYS 74 HD2 -0.00 0.01 -0.23 -0.04 1.69 1.43 1jvrA9 LYS 74 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 1jvrA9 LYS 74 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.92 1jvrA9 LYS 74 HE3 -0.00 0.03 -0.01 -0.04 2.99 2.97 1jvrA9 GLY 75 H 0.02 -0.05 -0.00 -0.55 8.43 7.86 1jvrA9 GLY 75 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 1jvrA9 GLY 75 HA3 0.02 0.25 0.82 -0.51 4.01 4.59 1jvrA9 TYR 76 H 0.13 -0.13 -0.15 -0.55 8.29 7.59 1jvrA9 TYR 76 HA -0.04 0.08 0.29 -0.75 4.56 4.13 1jvrA9 TYR 76 HB2 -0.12 -0.11 0.07 -0.04 3.06 2.87 1jvrA9 TYR 76 HB3 -0.15 -0.03 -0.05 -0.04 2.98 2.72 1jvrA9 TYR 76 HD2 -0.19 -0.03 -0.00 -0.04 7.15 6.89 1jvrA9 TYR 76 HE2 0.09 -0.02 -0.01 -0.04 6.85 6.86 1jvrA9 PRO 77 HA -0.13 0.20 0.57 -0.51 4.44 4.57 1jvrA9 PRO 77 HB2 -0.23 -0.10 0.17 -0.04 2.28 2.08 1jvrA9 PRO 77 HB3 -0.17 0.07 0.16 -0.04 2.02 2.03 1jvrA9 PRO 77 HG2 -0.50 -0.00 0.03 -0.04 2.03 1.52 1jvrA9 PRO 77 HG3 -0.28 0.07 0.08 -0.04 2.03 1.85 1jvrA9 PRO 77 HD2 -1.79 0.05 0.15 -0.04 3.68 2.05 1jvrA9 PRO 77 HD3 -0.36 0.16 0.18 -0.04 3.65 3.59 1jvrA9 GLY 78 H -0.18 0.09 0.16 -0.55 8.43 7.95 1jvrA9 GLY 78 HA2 -0.22 0.06 0.36 -0.51 4.01 3.70 1jvrA9 GLY 78 HA3 -0.15 0.02 0.37 -0.51 4.01 3.74 1jvrA9 ARG 79 H -0.02 0.17 0.12 -0.55 8.46 8.18 1jvrA9 ARG 79 HA 0.02 0.24 0.79 -0.75 4.34 4.63 1jvrA9 ARG 79 HB2 0.09 0.04 0.08 -0.04 1.90 2.06 1jvrA9 ARG 79 HB3 0.07 0.02 0.15 -0.04 1.80 1.99 1jvrA9 ARG 79 HG2 0.05 0.07 -0.04 -0.04 1.67 1.71 1jvrA9 ARG 79 HG3 0.06 -0.08 -0.09 -0.04 1.67 1.52 1jvrA9 ARG 79 HD2 0.18 0.01 -0.03 -0.04 3.22 3.34 1jvrA9 ARG 79 HD3 0.14 -0.01 -0.00 -0.04 3.22 3.30 1jvrA9 VAL 80 H 0.01 0.27 -0.37 -0.55 8.24 7.60 1jvrA9 VAL 80 HA 0.18 0.07 0.40 -0.75 4.13 4.03 1jvrA9 VAL 80 HB 0.03 0.13 0.05 -0.04 2.12 2.29 1jvrA9 VAL 80 HG13 -0.37 -0.01 -0.18 -0.04 0.97 0.37 1jvrA9 VAL 80 HG23 0.18 0.04 0.07 -0.04 0.95 1.20 1jvrA9 VAL 81 H 0.01 0.34 -0.21 -0.55 8.24 7.83 1jvrA9 VAL 81 HA -0.05 0.07 0.46 -0.75 4.13 3.85 1jvrA9 VAL 81 HB 0.00 0.11 -0.03 -0.04 2.12 2.16 1jvrA9 VAL 81 HG13 -0.03 0.00 -0.05 -0.04 0.97 0.86 1jvrA9 VAL 81 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 1jvrA9 GLU 82 H 0.03 0.08 -0.32 -0.55 8.60 7.84 1jvrA9 GLU 82 HA 0.02 0.08 0.30 -0.75 4.29 3.94 1jvrA9 GLU 82 HB2 0.03 -0.10 0.12 -0.04 2.09 2.11 1jvrA9 GLU 82 HB3 0.05 0.06 -0.05 -0.04 1.99 2.01 1jvrA9 GLU 82 HG2 0.02 0.00 0.02 -0.04 2.34 2.34 1jvrA9 GLU 82 HG3 0.02 -0.00 0.01 -0.04 2.34 2.33 1jvrA9 ILE 83 H 0.11 0.27 -0.64 -0.55 8.25 7.44 1jvrA9 ILE 83 HA 0.10 0.19 0.60 -0.75 4.18 4.32 1jvrA9 ILE 83 HB 0.41 0.03 0.16 -0.04 1.89 2.46 1jvrA9 ILE 83 HG12 0.11 -0.02 -0.07 -0.04 1.49 1.47 1jvrA9 ILE 83 HG13 0.11 0.02 -0.06 -0.04 1.21 1.24 1jvrA9 ILE 83 HG23 0.27 -0.03 -0.24 -0.04 0.93 0.90 1jvrA9 ILE 83 HD13 0.13 -0.07 -0.10 -0.04 0.88 0.81 1jvrA9 ILE 84 H 0.13 0.70 0.19 -0.55 8.25 8.72 1jvrA9 ILE 84 HA -0.11 0.03 0.44 -0.75 4.18 3.78 1jvrA9 ILE 84 HB -0.10 0.05 0.15 -0.04 1.89 1.95 1jvrA9 ILE 84 HG12 -1.25 -0.05 0.08 -0.04 1.49 0.24 1jvrA9 ILE 84 HG13 0.01 0.19 0.20 -0.04 1.21 1.58 1jvrA9 ILE 84 HG23 -0.07 -0.02 0.05 -0.04 0.93 0.84 1jvrA9 ILE 84 HD13 -0.17 -0.03 -0.04 -0.04 0.88 0.60 1jvrA9 ASN 85 H 0.01 0.53 -0.64 -0.55 8.53 7.89 1jvrA9 ASN 85 HA -0.01 -0.02 0.40 -0.75 4.76 4.37 1jvrA9 ASN 85 HB2 -0.00 -0.03 0.00 -0.04 2.88 2.81 1jvrA9 ASN 85 HB3 0.01 0.10 -0.01 -0.04 2.79 2.85 1jvrA9 ASN 85 HD21 -0.01 -0.03 0.04 -0.04 7.03 7.00 1jvrA9 ASN 85 HD22 -0.00 0.01 -0.01 -0.04 7.74 7.70 1jvrA9 ILE 86 H 0.02 0.68 -0.34 -0.55 8.25 8.06 1jvrA9 ILE 86 HA 0.01 0.07 0.46 -0.75 4.18 3.96 1jvrA9 ILE 86 HB 0.03 0.21 0.20 -0.04 1.89 2.29 1jvrA9 ILE 86 HG12 0.02 -0.04 0.04 -0.04 1.49 1.47 1jvrA9 ILE 86 HG13 0.02 0.01 0.03 -0.04 1.21 1.23 1jvrA9 ILE 86 HG23 0.01 -0.02 -0.02 -0.04 0.93 0.86 1jvrA9 ILE 86 HD13 0.04 -0.01 0.07 -0.04 0.88 0.94 1jvrA9 LEU 87 H -0.01 0.26 -0.42 -0.55 8.37 7.66 1jvrA9 LEU 87 HA -0.03 0.12 0.61 -0.75 4.35 4.29 1jvrA9 LEU 87 HB2 -0.01 0.09 0.17 -0.04 1.64 1.86 1jvrA9 LEU 87 HB3 -0.08 -0.07 0.08 -0.04 1.64 1.53 1jvrA9 LEU 87 HG -0.05 0.01 0.10 -0.04 1.64 1.66 1jvrA9 LEU 87 HD13 -0.29 -0.03 -0.02 -0.04 0.93 0.55 1jvrA9 LEU 87 HD23 -0.07 -0.04 0.04 -0.04 0.89 0.78 1jvrA9 VAL 88 H -0.01 0.47 0.04 -0.55 8.24 8.19 1jvrA9 VAL 88 HA -0.00 -0.06 0.37 -0.75 4.13 3.69 1jvrA9 VAL 88 HB -0.01 0.04 0.17 -0.04 2.12 2.28 1jvrA9 VAL 88 HG13 -0.01 0.02 -0.12 -0.04 0.97 0.81 1jvrA9 VAL 88 HG23 -0.01 -0.01 0.03 -0.04 0.95 0.92 1jvrA9 LYS 89 H -0.00 0.59 -0.13 -0.55 8.42 8.32 1jvrA9 LYS 89 HA -0.00 0.02 0.26 -0.75 4.32 3.85 1jvrA9 LYS 89 HB2 -0.00 0.21 0.14 -0.04 1.87 2.18 1jvrA9 LYS 89 HB3 -0.00 0.01 -0.03 -0.04 1.79 1.73 1jvrA9 LYS 89 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.47 1jvrA9 LYS 89 HG3 0.00 -0.06 0.01 -0.04 1.46 1.37 1jvrA9 LYS 89 HD2 0.00 -0.06 -0.00 -0.04 1.69 1.59 1jvrA9 LYS 89 HD3 -0.00 0.06 -0.06 -0.04 1.68 1.63 1jvrA9 LYS 89 HE2 -0.00 0.08 0.11 -0.04 2.99 3.14 1jvrA9 LYS 89 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.93 1jvrA9 ASN 90 H -0.01 0.02 -1.31 -0.55 8.53 6.68 1jvrA9 ASN 90 HA -0.00 0.03 0.47 -0.75 4.76 4.50 1jvrA9 ASN 90 HB2 -0.01 0.18 0.23 -0.04 2.88 3.24 1jvrA9 ASN 90 HB3 -0.01 -0.07 0.21 -0.04 2.79 2.88 1jvrA9 ASN 90 HD21 -0.01 -0.07 0.02 -0.04 7.03 6.93 1jvrA9 ASN 90 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 1jvrA9 GLN 91 H -0.00 0.28 0.05 -0.55 8.47 8.25 1jvrA9 GLN 91 HA -0.00 0.27 0.90 -0.75 4.36 4.78 1jvrA9 GLN 91 HB2 -0.00 -0.02 0.13 -0.04 2.15 2.22 1jvrA9 GLN 91 HB3 0.00 -0.45 0.04 -0.04 2.02 1.58 1jvrA9 GLN 91 HG2 0.00 0.03 -0.75 -0.04 2.40 1.64 1jvrA9 GLN 91 HG3 0.00 0.21 -0.10 -0.04 2.39 2.46 1jvrA9 GLN 91 HE21 -0.00 0.07 -0.10 -0.04 6.97 6.90 1jvrA9 GLN 91 HE22 -0.00 -0.05 -0.06 -0.04 7.69 7.54 1jvrA9 VAL 92 H 0.00 0.03 0.19 -0.55 8.24 7.91 1jvrA9 VAL 92 HA 0.01 -0.05 0.34 -0.75 4.13 3.68 1jvrA9 VAL 92 HB -0.00 0.38 -0.38 -0.04 2.12 2.08 1jvrA9 VAL 92 HG13 -0.00 -0.03 0.09 -0.04 0.97 0.98 1jvrA9 VAL 92 HG23 -0.00 -0.05 0.09 -0.04 0.95 0.94 1jvrA9 SER 93 H 0.01 -0.20 -0.09 -0.55 8.46 7.63 1jvrA9 SER 93 HA 0.01 0.03 0.32 -0.75 4.49 4.09 1jvrA9 SER 93 HB2 0.00 0.13 -0.48 -0.04 3.95 3.57 1jvrA9 SER 93 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 1jvrA9 PRO 94 HA 0.01 0.15 0.45 -0.51 4.44 4.53 1jvrA9 PRO 94 HB2 0.00 0.08 0.06 -0.04 2.28 2.38 1jvrA9 PRO 94 HB3 0.00 0.03 0.08 -0.04 2.02 2.09 1jvrA9 PRO 94 HG2 0.00 0.12 0.02 -0.04 2.03 2.13 1jvrA9 PRO 94 HG3 0.00 0.08 0.00 -0.04 2.03 2.07 1jvrA9 PRO 94 HD2 0.00 -0.17 -0.36 -0.04 3.68 3.11 1jvrA9 PRO 94 HD3 0.00 0.23 -0.16 -0.04 3.65 3.69 1jvrA9 SER 95 H 0.01 -0.25 -0.69 -0.55 8.46 6.98 1jvrA9 SER 95 HA 0.01 0.08 0.30 -0.75 4.49 4.13 1jvrA9 SER 95 HB2 0.01 -0.09 0.03 -0.04 3.95 3.86 1jvrA9 SER 95 HB3 0.02 0.10 -0.07 -0.04 3.93 3.94 1jvrA9 ALA 96 H 0.02 0.09 -0.33 -0.55 8.40 7.63 1jvrA9 ALA 96 HA 0.01 0.15 0.40 -0.75 4.34 4.15 1jvrA9 ALA 96 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 1jvrA9 PRO 97 HA 0.02 0.02 0.60 -0.51 4.44 4.57 1jvrA9 PRO 97 HB2 0.01 0.01 -0.01 -0.04 2.28 2.25 1jvrA9 PRO 97 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 1jvrA9 PRO 97 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1jvrA9 PRO 97 HG3 0.01 0.02 0.05 -0.04 2.03 2.06 1jvrA9 PRO 97 HD2 0.01 0.12 0.14 -0.04 3.68 3.91 1jvrA9 PRO 97 HD3 0.01 0.16 -0.02 -0.04 3.65 3.75 1jvrA9 ALA 98 H 0.01 0.01 0.16 -0.55 8.40 8.05 1jvrA9 ALA 98 HA 0.01 -0.05 0.37 -0.75 4.34 3.91 1jvrA9 ALA 98 HB3 0.01 0.02 -0.17 -0.04 1.41 1.22 1jvrA9 ALA 99 H 0.01 0.05 0.01 -0.55 8.40 7.92 1jvrA9 ALA 99 HA 0.01 0.05 0.34 -0.75 4.34 3.98 1jvrA9 ALA 99 HB3 0.03 -0.02 -0.11 -0.04 1.41 1.26 1jvrA9 PRO 100 HA 0.01 0.13 0.59 -0.51 4.44 4.65 1jvrA9 PRO 100 HB2 0.01 0.04 0.03 -0.04 2.28 2.31 1jvrA9 PRO 100 HB3 0.01 0.04 0.10 -0.04 2.02 2.13 1jvrA9 PRO 100 HG2 0.01 -0.00 0.13 -0.04 2.03 2.13 1jvrA9 PRO 100 HG3 0.02 0.09 0.08 -0.04 2.03 2.18 1jvrA9 PRO 100 HD2 0.01 -0.09 0.19 -0.04 3.68 3.74 1jvrA9 PRO 100 HD3 0.02 0.20 0.03 -0.04 3.65 3.86 1jvrA9 VAL 101 H 0.01 -0.02 0.07 -0.55 8.24 7.74 1jvrA9 VAL 101 HA -0.00 0.08 0.36 -0.75 4.13 3.81 1jvrA9 VAL 101 HB 0.00 0.14 0.06 -0.04 2.12 2.28 1jvrA9 VAL 101 HG13 0.00 -0.01 0.07 -0.04 0.97 0.99 1jvrA9 VAL 101 HG23 0.00 -0.03 -0.08 -0.04 0.95 0.80 1jvrA9 PRO 102 HA 0.00 0.06 0.57 -0.51 4.44 4.57 1jvrA9 PRO 102 HB2 -0.00 0.14 0.02 -0.04 2.28 2.39 1jvrA9 PRO 102 HB3 -0.00 -0.01 0.11 -0.04 2.02 2.08 1jvrA9 PRO 102 HG2 -0.00 0.04 0.10 -0.04 2.03 2.13 1jvrA9 PRO 102 HG3 -0.00 0.00 0.10 -0.04 2.03 2.09 1jvrA9 PRO 102 HD2 -0.00 0.06 0.19 -0.04 3.68 3.88 1jvrA9 PRO 102 HD3 -0.00 0.09 0.22 -0.04 3.65 3.91 1jvrA9 THR 103 H 0.00 0.07 0.15 -0.55 8.28 7.95 1jvrA9 THR 103 HA 0.00 0.08 0.34 -0.75 4.39 4.05 1jvrA9 THR 103 HB -0.00 0.01 0.13 -0.04 4.32 4.42 1jvrA9 THR 103 HG23 -0.00 -0.04 -0.20 -0.04 1.22 0.94 1jvrA9 PRO 104 HA 0.00 0.11 0.56 -0.51 4.44 4.60 1jvrA9 PRO 104 HB2 0.00 0.21 -0.01 -0.04 2.28 2.44 1jvrA9 PRO 104 HB3 0.00 -0.02 0.07 -0.04 2.02 2.03 1jvrA9 PRO 104 HG2 0.00 -0.00 0.09 -0.04 2.03 2.08 1jvrA9 PRO 104 HG3 0.00 0.01 0.06 -0.04 2.03 2.07 1jvrA9 PRO 104 HD2 0.00 0.01 0.20 -0.04 3.68 3.85 1jvrA9 PRO 104 HD3 0.00 0.13 0.18 -0.04 3.65 3.92 1jvrA9 ILE 105 H 0.00 -0.02 0.02 -0.55 8.25 7.70 1jvrA9 ILE 105 HA -0.00 -0.07 0.32 -0.75 4.18 3.68 1jvrA9 ILE 105 HB -0.00 -0.06 -0.22 -0.04 1.89 1.57 1jvrA9 ILE 105 HG12 -0.00 -0.06 0.13 -0.04 1.49 1.52 1jvrA9 ILE 105 HG13 -0.00 -0.01 0.01 -0.04 1.21 1.16 1jvrA9 ILE 105 HG23 -0.00 0.04 -0.24 -0.04 0.93 0.69 1jvrA9 ILE 105 HD13 -0.00 0.05 0.01 -0.04 0.88 0.90 1jvrA9 CYS 106 H -0.00 -0.06 0.10 -0.55 8.50 8.00 1jvrA9 CYS 106 HA -0.00 -0.08 0.36 -0.75 4.58 4.11 1jvrA9 CYS 106 HB2 0.00 -0.09 0.12 -0.04 2.97 2.96 1jvrA9 CYS 106 HB3 0.00 -0.10 -0.15 -0.04 2.97 2.68 1jvrA9 PRO 107 HA -0.00 0.01 0.54 -0.51 4.44 4.48 1jvrA9 PRO 107 HB2 -0.00 0.02 -0.04 -0.04 2.28 2.22 1jvrA9 PRO 107 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 1jvrA9 PRO 107 HG2 -0.00 0.04 0.06 -0.04 2.03 2.09 1jvrA9 PRO 107 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.05 1jvrA9 PRO 107 HD2 0.00 0.13 0.19 -0.04 3.68 3.97 1jvrA9 PRO 107 HD3 -0.00 0.02 0.20 -0.04 3.65 3.83 1jvrA9 THR 108 H -0.00 0.00 0.14 -0.55 8.28 7.87 1jvrA9 THR 108 HA -0.00 -0.01 0.31 -0.75 4.39 3.93 1jvrA9 THR 108 HB -0.00 -0.00 0.16 -0.04 4.32 4.43 1jvrA9 THR 108 HG23 -0.00 -0.04 -0.07 -0.04 1.22 1.07 1jvrA9 THR 109 H -0.00 0.19 0.17 -0.55 8.28 8.09 1jvrA9 THR 109 HA 0.00 0.18 0.62 -0.75 4.39 4.43 1jvrA9 THR 109 HB -0.00 -0.08 -0.09 -0.04 4.32 4.11 1jvrA9 THR 109 HG23 0.00 -0.03 -0.02 -0.04 1.22 1.13 1jvrA9 THR 110 H 0.00 0.13 0.09 -0.55 8.28 7.95 1jvrA9 THR 110 HA 0.00 0.05 0.35 -0.75 4.39 4.04 1jvrA9 THR 110 HB 0.00 -0.02 0.15 -0.04 4.32 4.41 1jvrA9 THR 110 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 1jvrA9 PRO 111 HA 0.00 0.11 0.63 -0.51 4.44 4.67 1jvrA9 PRO 111 HB2 0.00 0.03 0.09 -0.04 2.28 2.36 1jvrA9 PRO 111 HB3 0.00 -0.02 0.16 -0.04 2.02 2.11 1jvrA9 PRO 111 HG2 0.00 -0.04 0.13 -0.04 2.03 2.08 1jvrA9 PRO 111 HG3 0.00 -0.03 0.10 -0.04 2.03 2.06 1jvrA9 PRO 111 HD2 0.00 -0.02 0.16 -0.04 3.68 3.79 1jvrA9 PRO 111 HD3 0.00 0.12 -0.03 -0.04 3.65 3.70 1jvrA9 PRO 112 HA 0.00 0.08 0.47 -0.51 4.44 4.48 1jvrA9 PRO 112 HB2 0.00 0.07 -0.02 -0.04 2.28 2.29 1jvrA9 PRO 112 HB3 0.00 -0.02 0.08 -0.04 2.02 2.04 1jvrA9 PRO 112 HG2 0.00 -0.01 -0.00 -0.04 2.03 1.98 1jvrA9 PRO 112 HG3 0.00 0.02 0.07 -0.04 2.03 2.07 1jvrA9 PRO 112 HD2 0.00 0.01 0.21 -0.04 3.68 3.86 1jvrA9 PRO 112 HD3 0.00 0.42 0.40 -0.04 3.65 4.43 1jvrA9 PRO 113 HA 0.00 0.14 0.58 -0.51 4.44 4.65 1jvrA9 PRO 113 HB2 0.00 0.05 0.05 -0.04 2.28 2.35 1jvrA9 PRO 113 HB3 0.00 -0.01 0.10 -0.04 2.02 2.07 1jvrA9 PRO 113 HG2 0.00 0.00 0.12 -0.04 2.03 2.11 1jvrA9 PRO 113 HG3 0.00 -0.01 0.09 -0.04 2.03 2.08 1jvrA9 PRO 113 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 1jvrA9 PRO 113 HD3 0.00 0.10 0.20 -0.04 3.65 3.92 1jvrA9 PRO 114 HA 0.00 0.10 0.48 -0.51 4.44 4.51 1jvrA9 PRO 114 HB2 0.00 0.05 -0.06 -0.04 2.28 2.23 1jvrA9 PRO 114 HB3 0.00 -0.00 0.06 -0.04 2.02 2.04 1jvrA9 PRO 114 HG2 0.00 -0.03 0.01 -0.04 2.03 1.97 1jvrA9 PRO 114 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1jvrA9 PRO 114 HD2 0.00 0.00 0.21 -0.04 3.68 3.85 1jvrA9 PRO 114 HD3 0.00 0.44 0.38 -0.04 3.65 4.42 1jvrA9 PRO 115 HA 0.00 0.14 0.57 -0.51 4.44 4.65 1jvrA9 PRO 115 HB2 0.00 0.04 0.04 -0.04 2.28 2.32 1jvrA9 PRO 115 HB3 0.00 -0.00 0.10 -0.04 2.02 2.08 1jvrA9 PRO 115 HG2 0.01 -0.01 0.12 -0.04 2.03 2.10 1jvrA9 PRO 115 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1jvrA9 PRO 115 HD2 0.00 0.06 0.17 -0.04 3.68 3.88 1jvrA9 PRO 115 HD3 0.00 0.13 0.21 -0.04 3.65 3.95 1jvrA9 PRO 116 HA 0.00 0.08 0.50 -0.51 4.44 4.51 1jvrA9 PRO 116 HB2 0.00 0.11 0.04 -0.04 2.28 2.38 1jvrA9 PRO 116 HB3 0.00 -0.03 0.09 -0.04 2.02 2.05 1jvrA9 PRO 116 HG2 0.00 -0.01 0.06 -0.04 2.03 2.03 1jvrA9 PRO 116 HG3 0.00 0.01 0.09 -0.04 2.03 2.09 1jvrA9 PRO 116 HD2 0.00 0.00 0.22 -0.04 3.68 3.86 1jvrA9 PRO 116 HD3 0.00 0.43 0.38 -0.04 3.65 4.42 1jvrA9 PRO 117 HA 0.01 0.09 0.51 -0.51 4.44 4.54 1jvrA9 PRO 117 HB2 0.01 0.09 0.01 -0.04 2.28 2.35 1jvrA9 PRO 117 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 1jvrA9 PRO 117 HG2 0.01 0.00 0.01 -0.04 2.03 2.01 1jvrA9 PRO 117 HG3 0.01 0.02 0.06 -0.04 2.03 2.08 1jvrA9 PRO 117 HD2 0.00 0.07 0.18 -0.04 3.68 3.89 1jvrA9 PRO 117 HD3 0.00 0.15 0.21 -0.04 3.65 3.97 1jvrA9 SER 118 H 0.01 0.09 0.18 -0.55 8.46 8.19 1jvrA9 SER 118 HA 0.01 0.22 0.87 -0.75 4.49 4.84 1jvrA9 SER 118 HB2 0.01 0.04 0.08 -0.04 3.95 4.04 1jvrA9 SER 118 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 1jvrA9 PRO 119 HA 0.01 0.12 0.45 -0.51 4.44 4.50 1jvrA9 PRO 119 HB2 0.01 0.04 0.00 -0.04 2.28 2.29 1jvrA9 PRO 119 HB3 0.01 0.03 0.07 -0.04 2.02 2.08 1jvrA9 PRO 119 HG2 0.01 0.04 -0.05 -0.04 2.03 2.00 1jvrA9 PRO 119 HG3 0.01 0.05 0.04 -0.04 2.03 2.08 1jvrA9 PRO 119 HD2 0.01 0.07 0.14 -0.04 3.68 3.86 1jvrA9 PRO 119 HD3 0.01 0.22 0.21 -0.04 3.65 4.04 1jvrA9 GLU 120 H 0.01 0.12 0.06 -0.55 8.60 8.24 1jvrA9 GLU 120 HA 0.02 0.06 0.38 -0.75 4.29 3.99 1jvrA9 GLU 120 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 1jvrA9 GLU 120 HB3 0.02 0.03 0.13 -0.04 1.99 2.13 1jvrA9 GLU 120 HG2 0.01 -0.00 -0.04 -0.04 2.34 2.26 1jvrA9 GLU 120 HG3 0.02 0.06 -0.34 -0.04 2.34 2.04 1jvrA9 ALA 121 H 0.03 0.31 0.23 -0.55 8.40 8.43 1jvrA9 ALA 121 HA 0.03 0.03 0.28 -0.75 4.34 3.93 1jvrA9 ALA 121 HB3 0.04 0.00 0.11 -0.04 1.41 1.53 1jvrA9 HIS 122 H 0.10 0.01 -0.12 -0.55 8.41 7.85 1jvrA9 HIS 122 HA 0.00 0.23 0.80 -0.75 4.63 4.91 1jvrA9 HIS 122 HB2 0.01 0.05 -0.14 -0.04 3.26 3.13 1jvrA9 HIS 122 HB3 0.01 -0.05 0.10 -0.04 3.20 3.22 1jvrA9 HIS 122 HD2 0.00 0.04 0.04 -0.04 6.97 7.01 1jvrA9 HIS 122 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.66 1jvrA9 VAL 123 H -0.01 0.20 0.04 -0.55 8.24 7.92 1jvrA9 VAL 123 HA -0.06 0.00 0.32 -0.75 4.13 3.64 1jvrA9 VAL 123 HB -0.38 -0.00 -0.45 -0.04 2.12 1.24 1jvrA9 VAL 123 HG13 -0.15 -0.03 -0.17 -0.04 0.97 0.58 1jvrA9 VAL 123 HG23 -0.06 -0.04 0.14 -0.04 0.95 0.94 1jvrA9 PRO 124 HA -0.04 0.16 0.54 -0.51 4.44 4.59 1jvrA9 PRO 124 HB2 0.02 0.07 -0.08 -0.04 2.28 2.26 1jvrA9 PRO 124 HB3 -0.05 0.02 0.07 -0.04 2.02 2.02 1jvrA9 PRO 124 HG2 0.16 0.03 -0.01 -0.04 2.03 2.16 1jvrA9 PRO 124 HG3 -0.17 0.05 0.01 -0.04 2.03 1.87 1jvrA9 PRO 124 HD2 -0.30 -0.09 0.12 -0.04 3.68 3.37 1jvrA9 PRO 124 HD3 -0.75 0.19 -0.04 -0.04 3.65 3.01 1jvrA9 PRO 125 HA 0.03 0.19 0.54 -0.51 4.44 4.69 1jvrA9 PRO 125 HB2 0.02 -0.05 -0.01 -0.04 2.28 2.21 1jvrA9 PRO 125 HB3 0.01 0.07 0.06 -0.04 2.02 2.11 1jvrA9 PRO 125 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1jvrA9 PRO 125 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1jvrA9 PRO 125 HD2 0.00 0.05 0.19 -0.04 3.68 3.88 1jvrA9 PRO 125 HD3 -0.01 0.15 0.24 -0.04 3.65 3.99 1jvrA9 PRO 126 HA 0.10 -0.00 0.54 -0.51 4.44 4.56 1jvrA9 PRO 126 HB2 0.07 0.05 -0.02 -0.04 2.28 2.34 1jvrA9 PRO 126 HB3 0.07 -0.01 0.07 -0.04 2.02 2.11 1jvrA9 PRO 126 HG2 0.05 0.05 0.09 -0.04 2.03 2.18 1jvrA9 PRO 126 HG3 0.05 0.00 0.09 -0.04 2.03 2.13 1jvrA9 PRO 126 HD2 0.04 0.09 0.19 -0.04 3.68 3.96 1jvrA9 PRO 126 HD3 0.04 0.37 0.38 -0.04 3.65 4.41 1jvrA9 TYR 127 H 0.20 0.08 0.18 -0.55 8.29 8.20 1jvrA9 TYR 127 HA 0.01 -0.05 0.33 -0.75 4.56 4.09 1jvrA9 TYR 127 HB2 0.01 -0.10 -0.26 -0.04 3.06 2.67 1jvrA9 TYR 127 HB3 0.01 0.18 0.14 -0.04 2.98 3.27 1jvrA9 TYR 127 HD2 0.00 0.01 0.07 -0.04 7.15 7.19 1jvrA9 TYR 127 HE2 0.00 -0.02 0.02 -0.04 6.85 6.81 1jvrA9 VAL 128 H 0.04 0.07 -0.67 -0.55 8.24 7.14 1jvrA9 VAL 128 HA 0.01 -0.01 0.13 -0.75 4.13 3.50 1jvrA9 VAL 128 HB -0.06 -0.08 -0.24 -0.04 2.12 1.70 1jvrA9 VAL 128 HG13 -0.04 0.05 -0.10 -0.04 0.97 0.84 1jvrA9 VAL 128 HG23 -0.02 0.00 0.01 -0.04 0.95 0.90 1jvrA9 GLU 129 H 0.00 0.03 -0.04 -0.55 8.60 8.05 1jvrA9 GLU 129 HA 0.03 0.21 0.55 -0.75 4.29 4.33 1jvrA9 GLU 129 HB2 0.03 0.21 -0.12 -0.04 2.09 2.17 1jvrA9 GLU 129 HB3 0.02 -0.10 0.00 -0.04 1.99 1.86 1jvrA9 GLU 129 HG2 0.01 -0.09 -0.13 -0.04 2.34 2.09 1jvrA9 GLU 129 HG3 0.02 0.08 -0.04 -0.04 2.34 2.36 1jvrA9 PRO 130 HA -0.01 0.03 0.58 -0.51 4.44 4.53 1jvrA9 PRO 130 HB2 -0.01 0.10 -0.07 -0.04 2.28 2.26 1jvrA9 PRO 130 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.03 1jvrA9 PRO 130 HG2 0.00 0.04 0.03 -0.04 2.03 2.06 1jvrA9 PRO 130 HG3 -0.01 0.03 0.03 -0.04 2.03 2.03 1jvrA9 PRO 130 HD2 0.02 0.14 0.14 -0.04 3.68 3.94 1jvrA9 PRO 130 HD3 0.00 0.18 0.03 -0.04 3.65 3.81 1jvrA9 THR 131 H -0.02 0.09 0.17 -0.55 8.28 7.97 1jvrA9 THR 131 HA -0.02 -0.00 0.43 -0.75 4.39 4.05 1jvrA9 THR 131 HB -0.03 -0.02 0.18 -0.04 4.32 4.40 1jvrA9 THR 131 HG23 -0.06 0.02 -0.15 -0.04 1.22 0.98 1jvrA9 THR 132 H -0.02 -0.01 0.21 -0.55 8.28 7.91 1jvrA9 THR 132 HA -0.03 0.14 0.78 -0.75 4.39 4.52 1jvrA9 THR 132 HB -0.00 0.04 0.03 -0.04 4.32 4.34 1jvrA9 THR 132 HG23 -0.01 0.00 -0.41 -0.04 1.22 0.77 1jvrA9 THR 133 H -0.00 0.05 0.17 -0.55 8.28 7.95 1jvrA9 THR 133 HA 0.02 0.04 0.33 -0.75 4.39 4.02 1jvrA9 THR 133 HB 0.00 -0.05 -0.10 -0.04 4.32 4.13 1jvrA9 THR 133 HG23 -0.00 0.08 -0.24 -0.04 1.22 1.01 1jvrA9 GLN 134 H 0.05 -0.02 0.10 -0.55 8.47 8.05 1jvrA9 GLN 134 HA 0.03 0.16 0.46 -0.75 4.36 4.27 1jvrA9 GLN 134 HB2 0.03 -0.01 -0.00 -0.04 2.15 2.12 1jvrA9 GLN 134 HB3 0.02 0.19 0.08 -0.04 2.02 2.26 1jvrA9 GLN 134 HG2 0.03 -0.24 -0.03 -0.04 2.40 2.12 1jvrA9 GLN 134 HG3 0.02 0.04 -0.08 -0.04 2.39 2.33 1jvrA9 GLN 134 HE21 0.02 -0.00 -0.07 -0.04 6.97 6.87 1jvrA9 GLN 134 HE22 0.01 -0.00 -0.07 -0.04 7.69 7.59 1jvrA9 CYS 135 H 0.06 0.06 0.12 -0.55 8.50 8.19 1jvrA9 CYS 135 HA 0.06 0.17 0.62 -0.75 4.58 4.67 1jvrA9 CYS 135 HB2 0.05 -0.05 0.22 -0.04 2.97 3.15 1jvrA9 CYS 135 HB3 0.03 0.05 0.12 -0.04 2.97 3.13 1jvrA9 PHE 136 H 0.15 0.46 0.10 -0.55 8.34 8.50 1jvrA9 PHE 136 HA 0.00 0.20 0.56 -0.75 4.62 4.62 1jvrA9 PHE 136 HB2 0.00 -0.05 -0.41 -0.04 3.15 2.66 1jvrA9 PHE 136 HB3 0.00 0.07 -0.07 -0.04 3.06 3.02 1jvrA9 PHE 136 HD2 0.00 0.02 -0.02 -0.04 7.28 7.24 1jvrA9 PHE 136 HE2 0.00 -0.01 -0.01 -0.04 7.38 7.32 1jvrA9 PHE 136 HZ 0.00 -0.01 -0.01 -0.04 7.32 7.25