============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 4 1.040 35.796 16.012 16.758 -99.200 -91.000 TRP6 4 1.020 34.762 15.378 14.759 -99.200 -91.000 TYR 12 0.840 34.277 1.812 16.332 -99.200 -91.000 TYR 17 0.840 37.753 10.330 12.479 -99.200 -91.000 TYR 32 0.840 41.854 -1.815 -2.601 -99.200 -91.000 TRP 38 1.040 46.102 -7.711 -0.016 -99.200 -91.000 TRP6 38 1.020 45.222 -5.490 -0.016 -99.200 -91.000 PHE 44 1.000 33.677 -13.476 17.652 -99.200 -91.000 HIS 48 0.900 37.890 -5.752 27.835 -99.200 -91.000 PHE 50 1.000 36.069 1.859 21.563 -99.200 -91.000 TYR 52 0.840 42.007 -4.057 28.228 -99.200 -91.000 TYR 61 0.840 51.054 -5.278 27.254 -99.200 -91.000 TYR 62 0.840 49.523 1.207 23.280 -99.200 -91.000 TYR 66 0.840 47.216 -10.589 19.553 -99.200 -91.000 TRP 67 1.040 38.854 -6.780 18.758 -99.200 -91.000 TRP6 67 1.020 37.225 -5.767 17.377 -99.200 -91.000 TRP 70 1.040 32.760 -15.982 11.826 -99.200 -91.000 TRP6 70 1.020 31.203 -16.560 13.490 -99.200 -91.000 PHE 75 1.000 44.656 -19.556 4.873 -99.200 -91.000 TYR 94 0.840 29.400 -14.861 19.662 -99.200 -91.000 TRP 98 1.040 32.594 -2.350 18.575 -99.200 -91.000 TRP6 98 1.020 32.245 -2.680 20.870 -99.200 -91.000 PHE 104 1.000 45.319 -12.289 8.106 -99.200 -91.000 PHE 115 1.000 36.497 -3.626 5.200 -99.200 -91.000 TYR 118 0.840 26.895 -5.967 14.232 -99.200 -91.000 TYR 123 0.840 29.722 1.267 21.662 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4rubV1 MET 1 HA 0.03 -0.07 0.20 -0.75 4.52 3.93 4rubV1 MET 1 HB2 0.02 -0.01 0.04 -0.04 2.15 2.16 4rubV1 MET 1 HB3 0.02 -0.02 0.04 -0.04 2.03 2.03 4rubV1 MET 1 HG2 0.03 -0.01 -0.24 -0.04 2.63 2.37 4rubV1 MET 1 HG3 0.03 -0.00 -0.02 -0.04 2.56 2.52 4rubV1 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 4rubV1 GLN 2 H 0.06 0.17 0.09 -0.55 8.47 8.24 4rubV1 GLN 2 HA 0.04 0.32 1.06 -0.75 4.36 5.03 4rubV1 GLN 2 HB2 0.06 0.02 -0.22 -0.04 2.15 1.96 4rubV1 GLN 2 HB3 0.03 -0.01 0.12 -0.04 2.02 2.12 4rubV1 GLN 2 HG2 0.03 -0.02 -0.08 -0.04 2.40 2.28 4rubV1 GLN 2 HG3 0.03 0.14 -0.22 -0.04 2.39 2.30 4rubV1 GLN 2 HE21 0.07 -0.02 -0.04 -0.04 6.97 6.94 4rubV1 GLN 2 HE22 0.05 0.01 -0.07 -0.04 7.69 7.64 4rubV1 VAL 3 H 0.04 0.17 0.07 -0.55 8.24 7.97 4rubV1 VAL 3 HA 0.10 -0.01 0.40 -0.75 4.13 3.87 4rubV1 VAL 3 HB 0.02 -0.02 0.11 -0.04 2.12 2.19 4rubV1 VAL 3 HG13 0.04 0.01 -0.17 -0.04 0.97 0.81 4rubV1 VAL 3 HG23 0.03 0.00 0.01 -0.04 0.95 0.95 4rubV1 TRP 4 H 0.27 0.08 0.23 -0.55 7.97 8.00 4rubV1 TRP 4 HA 0.01 0.07 0.42 -0.75 4.62 4.37 4rubV1 TRP 4 HB2 0.02 0.00 0.17 -0.04 3.23 3.38 4rubV1 TRP 4 HB3 0.02 -0.06 0.16 -0.04 3.23 3.31 4rubV1 TRP 4 HD1 0.02 -0.04 -0.14 -0.04 7.22 7.02 4rubV1 TRP 4 HE1 0.04 -0.01 -0.02 -0.04 10.20 10.17 4rubV1 TRP 4 HE3 0.03 -0.01 0.04 -0.04 7.59 7.61 4rubV1 TRP 4 HZ2 -0.06 0.03 0.00 -0.04 7.44 7.37 4rubV1 TRP 4 HZ3 0.04 -0.02 0.01 -0.04 7.13 7.12 4rubV1 TRP 4 HH2 -0.02 0.02 0.01 -0.04 7.19 7.17 4rubV1 PRO 5 HA -0.13 0.14 0.52 -0.51 4.44 4.46 4rubV1 PRO 5 HB2 -0.25 -0.23 0.03 -0.04 2.28 1.79 4rubV1 PRO 5 HB3 -0.22 0.08 0.13 -0.04 2.02 1.96 4rubV1 PRO 5 HG2 -0.86 0.01 0.06 -0.04 2.03 1.20 4rubV1 PRO 5 HG3 -0.52 0.05 0.06 -0.04 2.03 1.58 4rubV1 PRO 5 HD2 -1.37 0.06 0.25 -0.04 3.68 2.58 4rubV1 PRO 5 HD3 -0.38 0.25 0.24 -0.04 3.65 3.72 4rubV1 PRO 6 HA 0.04 0.16 0.60 -0.51 4.44 4.73 4rubV1 PRO 6 HB2 0.01 0.02 0.08 -0.04 2.28 2.35 4rubV1 PRO 6 HB3 0.03 0.05 0.07 -0.04 2.02 2.12 4rubV1 PRO 6 HG2 -0.03 0.03 -0.08 -0.04 2.03 1.91 4rubV1 PRO 6 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 4rubV1 PRO 6 HD2 -0.08 0.01 0.21 -0.04 3.68 3.78 4rubV1 PRO 6 HD3 -0.03 0.20 0.19 -0.04 3.65 3.96 4rubV1 ILE 7 H -0.11 -0.00 -0.18 -0.55 8.25 7.41 4rubV1 ILE 7 HA -0.04 0.49 2.16 -0.75 4.18 6.04 4rubV1 ILE 7 HB -0.04 0.02 -0.19 -0.04 1.89 1.64 4rubV1 ILE 7 HG12 -0.05 -0.02 -0.01 -0.04 1.49 1.36 4rubV1 ILE 7 HG13 -0.08 -0.04 0.06 -0.04 1.21 1.11 4rubV1 ILE 7 HG23 -0.02 0.01 -0.09 -0.04 0.93 0.79 4rubV1 ILE 7 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 4rubV1 ASN 8 H -0.11 0.13 -0.06 -0.55 8.53 7.94 4rubV1 ASN 8 HA -0.02 0.28 0.96 -0.75 4.76 5.23 4rubV1 ASN 8 HB2 -0.06 -0.02 0.18 -0.04 2.88 2.94 4rubV1 ASN 8 HB3 -0.04 0.07 0.16 -0.04 2.79 2.94 4rubV1 ASN 8 HD21 -0.04 0.03 -0.09 -0.04 7.03 6.88 4rubV1 ASN 8 HD22 -0.06 -0.09 -0.10 -0.04 7.74 7.45 4rubV1 LYS 9 H -0.04 0.22 -0.43 -0.55 8.42 7.61 4rubV1 LYS 9 HA -0.01 0.28 0.82 -0.75 4.32 4.65 4rubV1 LYS 9 HB2 -0.05 0.02 -0.06 -0.04 1.87 1.74 4rubV1 LYS 9 HB3 0.01 0.03 0.12 -0.04 1.79 1.92 4rubV1 LYS 9 HG2 -0.24 -0.11 -0.39 -0.04 1.46 0.69 4rubV1 LYS 9 HG3 -0.59 0.02 -0.08 -0.04 1.46 0.77 4rubV1 LYS 9 HD2 -0.11 0.05 0.00 -0.04 1.69 1.60 4rubV1 LYS 9 HD3 -0.17 0.05 -0.02 -0.04 1.68 1.51 4rubV1 LYS 9 HE2 -1.32 -0.01 0.00 -0.04 2.99 1.62 4rubV1 LYS 9 HE3 -0.20 0.02 -0.01 -0.04 2.99 2.76 4rubV1 LYS 10 H 0.06 0.11 -0.17 -0.55 8.42 7.86 4rubV1 LYS 10 HA -0.18 -0.00 0.40 -0.75 4.32 3.78 4rubV1 LYS 10 HB2 0.25 0.02 0.06 -0.04 1.87 2.15 4rubV1 LYS 10 HB3 -0.68 0.07 0.02 -0.04 1.79 1.16 4rubV1 LYS 10 HG2 -0.12 -0.07 -0.01 -0.04 1.46 1.22 4rubV1 LYS 10 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 4rubV1 LYS 10 HD2 -1.73 0.02 -0.01 -0.04 1.69 -0.07 4rubV1 LYS 10 HD3 -0.56 -0.02 0.01 -0.04 1.68 1.07 4rubV1 LYS 10 HE2 -0.13 0.00 0.00 -0.04 2.99 2.82 4rubV1 LYS 10 HE3 -0.32 -0.01 -0.01 -0.04 2.99 2.61 4rubV1 LYS 11 H -0.17 0.05 0.20 -0.55 8.42 7.94 4rubV1 LYS 11 HA 0.02 0.25 0.75 -0.75 4.32 4.58 4rubV1 LYS 11 HB2 0.12 -0.06 0.10 -0.04 1.87 1.99 4rubV1 LYS 11 HB3 0.23 -0.12 0.12 -0.04 1.79 1.98 4rubV1 LYS 11 HG2 0.04 0.16 -0.01 -0.04 1.46 1.61 4rubV1 LYS 11 HG3 0.14 -0.06 -0.03 -0.04 1.46 1.47 4rubV1 LYS 11 HD2 -0.06 -0.01 -0.04 -0.04 1.69 1.54 4rubV1 LYS 11 HD3 -0.02 0.10 -0.63 -0.04 1.68 1.09 4rubV1 LYS 11 HE2 -0.17 -0.02 -0.03 -0.04 2.99 2.74 4rubV1 LYS 11 HE3 -1.78 -0.12 -0.04 -0.04 2.99 1.01 4rubV1 TYR 12 H 0.23 0.19 0.06 -0.55 8.29 8.22 4rubV1 TYR 12 HA 0.09 0.19 0.68 -0.75 4.56 4.76 4rubV1 TYR 12 HB2 0.15 -0.01 0.08 -0.04 3.06 3.25 4rubV1 TYR 12 HB3 0.11 -0.04 0.14 -0.04 2.98 3.15 4rubV1 TYR 12 HD2 0.13 -0.01 -0.04 -0.04 7.15 7.19 4rubV1 TYR 12 HE2 0.05 0.08 -0.04 -0.04 6.85 6.89 4rubV1 GLU 13 H 0.09 0.09 -0.03 -0.55 8.60 8.21 4rubV1 GLU 13 HA 0.05 0.04 0.29 -0.75 4.29 3.92 4rubV1 GLU 13 HB2 0.00 0.16 -0.41 -0.04 2.09 1.80 4rubV1 GLU 13 HB3 0.00 -0.25 0.21 -0.04 1.99 1.92 4rubV1 GLU 13 HG2 -0.05 0.01 -0.08 -0.04 2.34 2.17 4rubV1 GLU 13 HG3 -0.08 0.04 -0.04 -0.04 2.34 2.22 4rubV1 THR 14 H 0.05 0.14 0.19 -0.55 8.28 8.10 4rubV1 THR 14 HA 0.07 -0.12 0.51 -0.75 4.39 4.10 4rubV1 THR 14 HB 0.08 0.19 0.26 -0.04 4.32 4.80 4rubV1 THR 14 HG23 0.08 -0.01 0.02 -0.04 1.22 1.27 4rubV1 LEU 15 H 0.09 0.12 0.21 -0.55 8.37 8.24 4rubV1 LEU 15 HA 0.08 -0.02 0.42 -0.75 4.35 4.07 4rubV1 LEU 15 HB2 0.12 0.26 0.34 -0.04 1.64 2.32 4rubV1 LEU 15 HB3 0.05 -0.01 0.13 -0.04 1.64 1.77 4rubV1 LEU 15 HG 0.07 0.00 -0.31 -0.04 1.64 1.37 4rubV1 LEU 15 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.73 4rubV1 LEU 15 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.86 4rubV1 SER 16 H 0.20 0.45 -0.58 -0.55 8.46 7.98 4rubV1 SER 16 HA 0.17 0.15 0.41 -0.75 4.49 4.47 4rubV1 SER 16 HB2 0.35 0.07 0.13 -0.04 3.95 4.45 4rubV1 SER 16 HB3 0.31 0.11 -0.09 -0.04 3.93 4.22 4rubV1 TYR 17 H 0.26 -0.04 -0.70 -0.55 8.29 7.25 4rubV1 TYR 17 HA 0.13 0.28 0.97 -0.75 4.56 5.18 4rubV1 TYR 17 HB2 0.04 -0.10 -0.03 -0.04 3.06 2.92 4rubV1 TYR 17 HB3 0.04 -0.01 0.08 -0.04 2.98 3.06 4rubV1 TYR 17 HD2 0.03 -0.07 -0.17 -0.04 7.15 6.90 4rubV1 TYR 17 HE2 -0.09 -0.05 -0.03 -0.04 6.85 6.63 4rubV1 LEU 18 H 0.14 0.41 0.07 -0.55 8.37 8.45 4rubV1 LEU 18 HA 0.08 0.10 0.70 -0.75 4.35 4.49 4rubV1 LEU 18 HB2 0.06 0.13 0.05 -0.04 1.64 1.84 4rubV1 LEU 18 HB3 0.04 -0.00 0.12 -0.04 1.64 1.76 4rubV1 LEU 18 HG 0.08 -0.16 0.00 -0.04 1.64 1.52 4rubV1 LEU 18 HD13 0.02 -0.01 0.05 -0.04 0.93 0.95 4rubV1 LEU 18 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 4rubV1 PRO 19 HA 0.04 0.05 0.41 -0.51 4.44 4.43 4rubV1 PRO 19 HB2 0.02 0.04 -0.03 -0.04 2.28 2.27 4rubV1 PRO 19 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 4rubV1 PRO 19 HG2 0.03 0.00 0.07 -0.04 2.03 2.09 4rubV1 PRO 19 HG3 0.04 0.06 0.07 -0.04 2.03 2.16 4rubV1 PRO 19 HD2 0.03 0.06 0.17 -0.04 3.68 3.90 4rubV1 PRO 19 HD3 0.05 0.15 0.23 -0.04 3.65 4.04 4rubV1 ASP 20 H 0.02 0.08 0.11 -0.55 8.40 8.07 4rubV1 ASP 20 HA 0.03 0.03 0.35 -0.75 4.63 4.28 4rubV1 ASP 20 HB2 0.01 -0.06 0.09 -0.04 2.71 2.70 4rubV1 ASP 20 HB3 0.01 0.05 -0.03 -0.04 2.70 2.69 4rubV1 LEU 21 H 0.03 0.12 0.14 -0.55 8.37 8.11 4rubV1 LEU 21 HA 0.00 0.06 0.55 -0.75 4.35 4.21 4rubV1 LEU 21 HB2 0.02 0.01 0.08 -0.04 1.64 1.72 4rubV1 LEU 21 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.44 4rubV1 LEU 21 HG 0.02 0.07 0.02 -0.04 1.64 1.71 4rubV1 LEU 21 HD13 -0.06 -0.00 -0.05 -0.04 0.93 0.78 4rubV1 LEU 21 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.77 4rubV1 SER 22 H -0.00 0.11 0.24 -0.55 8.46 8.26 4rubV1 SER 22 HA 0.01 0.19 0.47 -0.75 4.49 4.40 4rubV1 SER 22 HB2 0.00 -0.03 0.18 -0.04 3.95 4.07 4rubV1 SER 22 HB3 0.00 0.19 0.16 -0.04 3.93 4.24 4rubV1 GLN 23 H 0.01 0.23 0.18 -0.55 8.47 8.34 4rubV1 GLN 23 HA 0.02 0.16 0.45 -0.75 4.36 4.24 4rubV1 GLN 23 HB2 0.01 0.09 0.15 -0.04 2.15 2.37 4rubV1 GLN 23 HB3 0.01 -0.01 0.07 -0.04 2.02 2.04 4rubV1 GLN 23 HG2 0.01 -0.01 -0.05 -0.04 2.40 2.32 4rubV1 GLN 23 HG3 0.02 -0.02 0.11 -0.04 2.39 2.47 4rubV1 GLN 23 HE21 0.01 0.04 -0.01 -0.04 6.97 6.97 4rubV1 GLN 23 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 4rubV1 GLU 24 H 0.00 0.06 -0.29 -0.55 8.60 7.83 4rubV1 GLU 24 HA 0.00 0.14 0.43 -0.75 4.29 4.11 4rubV1 GLU 24 HB2 -0.00 0.03 0.07 -0.04 2.09 2.15 4rubV1 GLU 24 HB3 -0.01 -0.05 0.07 -0.04 1.99 1.97 4rubV1 GLU 24 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.32 4rubV1 GLU 24 HG3 -0.01 0.03 -0.14 -0.04 2.34 2.18 4rubV1 GLN 25 H -0.01 0.00 -0.15 -0.55 8.47 7.76 4rubV1 GLN 25 HA -0.04 0.07 0.36 -0.75 4.36 4.00 4rubV1 GLN 25 HB2 -0.02 -0.01 0.20 -0.04 2.15 2.28 4rubV1 GLN 25 HB3 -0.04 0.09 -0.05 -0.04 2.02 1.97 4rubV1 GLN 25 HG2 -0.03 0.05 0.06 -0.04 2.40 2.44 4rubV1 GLN 25 HG3 -0.02 -0.07 0.09 -0.04 2.39 2.35 4rubV1 GLN 25 HE21 -0.01 0.09 0.01 -0.04 6.97 7.03 4rubV1 GLN 25 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.64 4rubV1 LEU 26 H -0.02 0.77 -0.25 -0.55 8.37 8.32 4rubV1 LEU 26 HA -0.14 0.03 0.44 -0.75 4.35 3.93 4rubV1 LEU 26 HB2 0.01 0.06 -0.06 -0.04 1.64 1.61 4rubV1 LEU 26 HB3 0.02 0.00 0.09 -0.04 1.64 1.71 4rubV1 LEU 26 HG 0.15 -0.03 -0.00 -0.04 1.64 1.72 4rubV1 LEU 26 HD13 0.11 0.02 0.01 -0.04 0.93 1.02 4rubV1 LEU 26 HD23 0.10 -0.02 -0.20 -0.04 0.89 0.73 4rubV1 LEU 27 H -0.00 0.44 -0.43 -0.55 8.37 7.83 4rubV1 LEU 27 HA 0.03 -0.07 0.31 -0.75 4.35 3.87 4rubV1 LEU 27 HB2 0.01 0.34 0.28 -0.04 1.64 2.23 4rubV1 LEU 27 HB3 0.01 0.09 0.10 -0.04 1.64 1.79 4rubV1 LEU 27 HG 0.03 -0.09 0.02 -0.04 1.64 1.56 4rubV1 LEU 27 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.87 4rubV1 LEU 27 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.75 4rubV1 SER 28 H -0.03 0.41 -0.38 -0.55 8.46 7.91 4rubV1 SER 28 HA 0.00 -0.01 0.43 -0.75 4.49 4.16 4rubV1 SER 28 HB2 -0.06 0.41 0.19 -0.04 3.95 4.45 4rubV1 SER 28 HB3 -0.05 -0.05 0.03 -0.04 3.93 3.83 4rubV1 GLU 29 H -0.12 0.42 -0.26 -0.55 8.60 8.08 4rubV1 GLU 29 HA -0.06 0.00 0.46 -0.75 4.29 3.94 4rubV1 GLU 29 HB2 -0.43 0.34 0.27 -0.04 2.09 2.23 4rubV1 GLU 29 HB3 -0.88 -0.04 0.04 -0.04 1.99 1.07 4rubV1 GLU 29 HG2 -0.83 0.02 0.01 -0.04 2.34 1.50 4rubV1 GLU 29 HG3 -0.95 -0.03 -0.02 -0.04 2.34 1.30 4rubV1 VAL 30 H 0.10 0.42 0.01 -0.55 8.24 8.22 4rubV1 VAL 30 HA 0.26 0.01 0.25 -0.75 4.13 3.89 4rubV1 VAL 30 HB 0.10 0.07 0.02 -0.04 2.12 2.27 4rubV1 VAL 30 HG13 0.10 0.01 0.01 -0.04 0.97 1.05 4rubV1 VAL 30 HG23 0.23 0.04 -0.03 -0.04 0.95 1.15 4rubV1 GLU 31 H 0.07 0.38 -0.82 -0.55 8.60 7.68 4rubV1 GLU 31 HA 0.04 -0.05 0.58 -0.75 4.29 4.10 4rubV1 GLU 31 HB2 0.03 0.40 0.23 -0.04 2.09 2.71 4rubV1 GLU 31 HB3 0.04 0.03 0.10 -0.04 1.99 2.12 4rubV1 GLU 31 HG2 0.02 -0.03 0.08 -0.04 2.34 2.36 4rubV1 GLU 31 HG3 0.03 -0.11 0.04 -0.04 2.34 2.25 4rubV1 TYR 32 H 0.17 0.66 0.11 -0.55 8.29 8.69 4rubV1 TYR 32 HA -0.08 -0.00 0.40 -0.75 4.56 4.13 4rubV1 TYR 32 HB2 -0.02 0.05 0.15 -0.04 3.06 3.21 4rubV1 TYR 32 HB3 0.04 0.09 0.18 -0.04 2.98 3.26 4rubV1 TYR 32 HD2 0.11 -0.01 -0.07 -0.04 7.15 7.13 4rubV1 TYR 32 HE2 0.20 0.01 -0.04 -0.04 6.85 6.98 4rubV1 LEU 33 H 0.19 0.51 -0.15 -0.55 8.37 8.38 4rubV1 LEU 33 HA 0.12 -0.01 0.34 -0.75 4.35 4.04 4rubV1 LEU 33 HB2 0.43 -0.04 -0.08 -0.04 1.64 1.91 4rubV1 LEU 33 HB3 0.22 0.07 0.04 -0.04 1.64 1.94 4rubV1 LEU 33 HG 0.16 0.06 -0.10 -0.04 1.64 1.71 4rubV1 LEU 33 HD13 0.28 -0.02 -0.46 -0.04 0.93 0.69 4rubV1 LEU 33 HD23 0.23 -0.02 -0.27 -0.04 0.89 0.79 4rubV1 LEU 34 H 0.00 0.42 -0.32 -0.55 8.37 7.92 4rubV1 LEU 34 HA -0.06 0.04 0.46 -0.75 4.35 4.05 4rubV1 LEU 34 HB2 0.01 0.30 0.28 -0.04 1.64 2.18 4rubV1 LEU 34 HB3 -0.02 -0.04 0.08 -0.04 1.64 1.62 4rubV1 LEU 34 HG 0.05 -0.03 0.00 -0.04 1.64 1.63 4rubV1 LEU 34 HD13 0.05 -0.03 -0.21 -0.04 0.93 0.70 4rubV1 LEU 34 HD23 0.02 0.00 -0.02 -0.04 0.89 0.85 4rubV1 LYS 35 H -0.15 0.64 0.01 -0.55 8.42 8.37 4rubV1 LYS 35 HA -0.14 -0.05 0.32 -0.75 4.32 3.70 4rubV1 LYS 35 HB2 -0.11 0.11 0.19 -0.04 1.87 2.01 4rubV1 LYS 35 HB3 -0.34 0.12 0.10 -0.04 1.79 1.63 4rubV1 LYS 35 HG2 -0.08 -0.05 0.07 -0.04 1.46 1.36 4rubV1 LYS 35 HG3 -0.07 -0.06 0.01 -0.04 1.46 1.30 4rubV1 LYS 35 HD2 -0.18 0.07 -0.13 -0.04 1.69 1.41 4rubV1 LYS 35 HD3 -0.09 -0.05 0.01 -0.04 1.68 1.51 4rubV1 LYS 35 HE2 -0.08 -0.04 -0.03 -0.04 2.99 2.80 4rubV1 LYS 35 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.80 4rubV1 ASN 36 H -0.63 0.30 -0.89 -0.55 8.53 6.77 4rubV1 ASN 36 HA -0.49 0.09 0.77 -0.75 4.76 4.38 4rubV1 ASN 36 HB2 -2.13 0.18 0.11 -0.04 2.88 0.99 4rubV1 ASN 36 HB3 -1.95 -0.12 -0.04 -0.04 2.79 0.64 4rubV1 ASN 36 HD21 -1.29 -0.12 -0.04 -0.04 7.03 5.54 4rubV1 ASN 36 HD22 -1.61 0.56 0.02 -0.04 7.74 6.67 4rubV1 GLY 37 H -0.37 0.43 0.20 -0.55 8.43 8.14 4rubV1 GLY 37 HA2 -0.06 0.02 0.29 -0.51 4.01 3.74 4rubV1 GLY 37 HA3 -0.07 0.06 0.73 -0.51 4.01 4.22 4rubV1 TRP 38 H -0.22 0.43 0.13 -0.55 7.97 7.76 4rubV1 TRP 38 HA 0.05 0.28 0.68 -0.75 4.62 4.87 4rubV1 TRP 38 HB2 -0.01 -0.02 -0.09 -0.04 3.23 3.07 4rubV1 TRP 38 HB3 -0.01 -0.15 -0.36 -0.04 3.23 2.67 4rubV1 TRP 38 HD1 0.02 0.04 -0.33 -0.04 7.22 6.91 4rubV1 TRP 38 HE1 -0.01 0.00 -0.09 -0.04 10.20 10.06 4rubV1 TRP 38 HE3 0.01 -0.11 -0.12 -0.04 7.59 7.33 4rubV1 TRP 38 HZ2 -0.03 -0.01 -0.03 -0.04 7.44 7.33 4rubV1 TRP 38 HZ3 0.17 -0.04 -0.17 -0.04 7.13 7.05 4rubV1 TRP 38 HH2 0.06 -0.00 -0.05 -0.04 7.19 7.16 4rubV1 VAL 39 H 0.28 0.35 0.31 -0.55 8.24 8.63 4rubV1 VAL 39 HA 0.11 0.17 0.53 -0.75 4.13 4.19 4rubV1 VAL 39 HB 0.26 -0.13 0.15 -0.04 2.12 2.36 4rubV1 VAL 39 HG13 -0.29 0.04 -0.35 -0.04 0.97 0.32 4rubV1 VAL 39 HG23 0.25 0.01 0.09 -0.04 0.95 1.27 4rubV1 PRO 40 HA -0.03 0.31 0.62 -0.51 4.44 4.83 4rubV1 PRO 40 HB2 0.05 -0.04 -0.01 -0.04 2.28 2.24 4rubV1 PRO 40 HB3 0.07 0.00 0.06 -0.04 2.02 2.11 4rubV1 PRO 40 HG2 0.06 -0.04 0.05 -0.04 2.03 2.06 4rubV1 PRO 40 HG3 0.08 0.08 0.03 -0.04 2.03 2.17 4rubV1 PRO 40 HD2 0.04 0.21 0.25 -0.04 3.68 4.15 4rubV1 PRO 40 HD3 0.08 0.27 0.33 -0.04 3.65 4.30 4rubV1 CYS 41 H -0.10 0.53 0.42 -0.55 8.50 8.79 4rubV1 CYS 41 HA 0.07 0.10 0.68 -0.75 4.58 4.67 4rubV1 CYS 41 HB2 0.18 0.02 -0.14 -0.04 2.97 2.99 4rubV1 CYS 41 HB3 -0.04 -0.03 -0.07 -0.04 2.97 2.79 4rubV1 LEU 42 H 0.18 0.31 0.18 -0.55 8.37 8.49 4rubV1 LEU 42 HA 0.11 0.34 1.09 -0.75 4.35 5.13 4rubV1 LEU 42 HB2 0.28 -0.00 0.09 -0.04 1.64 1.97 4rubV1 LEU 42 HB3 0.30 -0.00 0.01 -0.04 1.64 1.91 4rubV1 LEU 42 HG 0.05 0.20 0.07 -0.04 1.64 1.92 4rubV1 LEU 42 HD13 0.06 -0.01 -0.12 -0.04 0.93 0.81 4rubV1 LEU 42 HD23 -0.14 -0.01 -0.17 -0.04 0.89 0.53 4rubV1 GLU 43 H 0.26 0.53 0.32 -0.55 8.60 9.17 4rubV1 GLU 43 HA 0.34 0.44 0.89 -0.75 4.29 5.21 4rubV1 GLU 43 HB2 0.48 -0.04 -0.19 -0.04 2.09 2.30 4rubV1 GLU 43 HB3 0.26 0.06 -0.38 -0.04 1.99 1.89 4rubV1 GLU 43 HG2 0.19 0.05 -0.48 -0.04 2.34 2.06 4rubV1 GLU 43 HG3 0.14 -0.07 -0.34 -0.04 2.34 2.04 4rubV1 PHE 44 H 0.02 0.61 0.30 -0.55 8.34 8.72 4rubV1 PHE 44 HA -0.11 0.38 0.96 -0.75 4.62 5.09 4rubV1 PHE 44 HB2 -0.11 0.10 0.05 -0.04 3.15 3.15 4rubV1 PHE 44 HB3 0.00 -0.05 -0.10 -0.04 3.06 2.87 4rubV1 PHE 44 HD2 -0.00 -0.03 -0.21 -0.04 7.28 7.00 4rubV1 PHE 44 HE2 -0.31 0.05 -0.14 -0.04 7.38 6.95 4rubV1 PHE 44 HZ -0.08 -0.01 -0.05 -0.04 7.32 7.14 4rubV1 GLU 45 H -0.49 0.64 0.37 -0.55 8.60 8.58 4rubV1 GLU 45 HA -0.67 0.11 0.99 -0.75 4.29 3.97 4rubV1 GLU 45 HB2 -2.64 0.07 -0.10 -0.04 2.09 -0.62 4rubV1 GLU 45 HB3 -1.73 0.08 0.03 -0.04 1.99 0.33 4rubV1 GLU 45 HG2 -0.47 0.32 -0.35 -0.04 2.34 1.80 4rubV1 GLU 45 HG3 -0.36 -0.09 -0.42 -0.04 2.34 1.43 4rubV1 THR 46 H -0.19 0.11 0.15 -0.55 8.28 7.81 4rubV1 THR 46 HA 0.09 0.37 0.96 -0.75 4.39 5.06 4rubV1 THR 46 HB 0.07 0.06 0.05 -0.04 4.32 4.46 4rubV1 THR 46 HG23 0.12 0.01 -0.19 -0.04 1.22 1.11 4rubV1 GLU 47 H -0.12 -0.10 0.02 -0.55 8.60 7.85 4rubV1 GLU 47 HA -0.07 0.38 1.10 -0.75 4.29 4.95 4rubV1 GLU 47 HB2 -0.04 -0.05 -0.09 -0.04 2.09 1.88 4rubV1 GLU 47 HB3 -0.05 -0.01 -0.03 -0.04 1.99 1.86 4rubV1 GLU 47 HG2 -0.43 -0.01 0.01 -0.04 2.34 1.88 4rubV1 GLU 47 HG3 -0.11 0.09 0.12 -0.04 2.34 2.40 4rubV1 HIS 48 H -0.10 0.02 -0.03 -0.55 8.41 7.75 4rubV1 HIS 48 HA -0.11 0.25 1.03 -0.75 4.63 5.05 4rubV1 HIS 48 HB2 0.13 -0.03 0.13 -0.04 3.26 3.45 4rubV1 HIS 48 HB3 0.11 0.17 0.04 -0.04 3.20 3.48 4rubV1 HIS 48 HD2 -0.51 0.06 0.00 -0.04 6.97 6.48 4rubV1 HIS 48 HE1 -0.04 -0.00 -0.06 -0.04 7.75 7.61 4rubV1 GLY 49 H -0.41 0.26 -0.18 -0.55 8.43 7.55 4rubV1 GLY 49 HA2 -1.44 0.04 0.25 -0.51 4.01 2.34 4rubV1 GLY 49 HA3 -1.99 0.07 0.23 -0.51 4.01 1.81 4rubV1 PHE 50 H -0.02 0.04 -0.49 -0.55 8.34 7.32 4rubV1 PHE 50 HA -0.07 0.17 0.75 -0.75 4.62 4.71 4rubV1 PHE 50 HB2 -0.03 0.01 -0.06 -0.04 3.15 3.02 4rubV1 PHE 50 HB3 -0.08 -0.01 0.06 -0.04 3.06 2.98 4rubV1 PHE 50 HD2 -0.15 -0.02 -0.04 -0.04 7.28 7.04 4rubV1 PHE 50 HE2 -0.31 0.13 -0.07 -0.04 7.38 7.09 4rubV1 PHE 50 HZ 0.19 0.01 -0.08 -0.04 7.32 7.40 4rubV1 VAL 51 H 0.09 0.06 0.09 -0.55 8.24 7.93 4rubV1 VAL 51 HA 0.12 0.05 0.32 -0.75 4.13 3.87 4rubV1 VAL 51 HB -0.06 0.11 0.06 -0.04 2.12 2.18 4rubV1 VAL 51 HG13 -0.15 -0.03 -0.14 -0.04 0.97 0.60 4rubV1 VAL 51 HG23 -0.11 -0.02 -0.05 -0.04 0.95 0.72 4rubV1 TYR 52 H 0.01 0.62 0.27 -0.55 8.29 8.64 4rubV1 TYR 52 HA 0.08 0.18 0.62 -0.75 4.56 4.68 4rubV1 TYR 52 HB2 0.06 -0.20 0.16 -0.04 3.06 3.04 4rubV1 TYR 52 HB3 0.09 0.18 0.00 -0.04 2.98 3.21 4rubV1 TYR 52 HD2 0.03 0.12 -0.06 -0.04 7.15 7.20 4rubV1 TYR 52 HE2 -0.16 0.02 -0.03 -0.04 6.85 6.64 4rubV1 ARG 53 H 0.26 0.20 -0.04 -0.55 8.46 8.33 4rubV1 ARG 53 HA 0.08 -0.03 0.78 -0.75 4.34 4.42 4rubV1 ARG 53 HB2 0.12 -0.03 0.17 -0.04 1.90 2.12 4rubV1 ARG 53 HB3 0.09 0.20 0.22 -0.04 1.80 2.28 4rubV1 ARG 53 HG2 0.16 0.04 0.30 -0.04 1.67 2.12 4rubV1 ARG 53 HG3 0.25 -0.07 -0.36 -0.04 1.67 1.45 4rubV1 ARG 53 HD2 0.22 -0.05 -0.01 -0.04 3.22 3.34 4rubV1 ARG 53 HD3 0.08 -0.06 0.06 -0.04 3.22 3.25 4rubV1 GLU 54 H 0.08 0.02 0.09 -0.55 8.60 8.24 4rubV1 GLU 54 HA 0.12 0.22 0.67 -0.75 4.29 4.54 4rubV1 GLU 54 HB2 0.44 -0.03 0.12 -0.04 2.09 2.58 4rubV1 GLU 54 HB3 0.18 -0.06 0.14 -0.04 1.99 2.21 4rubV1 GLU 54 HG2 0.11 0.05 0.04 -0.04 2.34 2.50 4rubV1 GLU 54 HG3 0.16 0.02 0.02 -0.04 2.34 2.50 4rubV1 ASN 55 H 0.07 0.01 0.08 -0.55 8.53 8.14 4rubV1 ASN 55 HA -0.01 0.14 0.47 -0.75 4.76 4.61 4rubV1 ASN 55 HB2 0.12 -0.06 0.04 -0.04 2.88 2.94 4rubV1 ASN 55 HB3 -0.10 0.04 -0.06 -0.04 2.79 2.64 4rubV1 ASN 55 HD21 0.06 0.03 0.02 -0.04 7.03 7.09 4rubV1 ASN 55 HD22 0.09 -0.02 0.03 -0.04 7.74 7.80 4rubV1 ASN 56 H -0.05 0.18 -0.27 -0.55 8.53 7.84 4rubV1 ASN 56 HA -0.22 0.15 0.57 -0.75 4.76 4.51 4rubV1 ASN 56 HB2 -1.19 0.01 -0.37 -0.04 2.88 1.29 4rubV1 ASN 56 HB3 -1.60 0.02 -0.27 -0.04 2.79 0.90 4rubV1 ASN 56 HD21 -0.20 0.00 0.05 -0.04 7.03 6.84 4rubV1 ASN 56 HD22 -0.28 0.19 0.12 -0.04 7.74 7.73 4rubV1 LYS 57 H -0.13 0.09 0.12 -0.55 8.42 7.95 4rubV1 LYS 57 HA -0.02 0.35 1.08 -0.75 4.32 4.98 4rubV1 LYS 57 HB2 -0.03 -0.04 0.04 -0.04 1.87 1.79 4rubV1 LYS 57 HB3 -0.03 0.01 0.23 -0.04 1.79 1.96 4rubV1 LYS 57 HG2 0.02 0.04 0.05 -0.04 1.46 1.53 4rubV1 LYS 57 HG3 -0.00 -0.01 -0.42 -0.04 1.46 0.99 4rubV1 LYS 57 HD2 -0.00 -0.05 -0.05 -0.04 1.69 1.55 4rubV1 LYS 57 HD3 0.01 -0.03 -0.00 -0.04 1.68 1.62 4rubV1 LYS 57 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.91 4rubV1 LYS 57 HE3 0.04 0.04 0.03 -0.04 2.99 3.05 4rubV1 SER 58 H -0.13 -0.05 0.02 -0.55 8.46 7.76 4rubV1 SER 58 HA -0.06 0.09 0.46 -0.75 4.49 4.23 4rubV1 SER 58 HB2 -0.05 0.06 0.15 -0.04 3.95 4.07 4rubV1 SER 58 HB3 -0.08 -0.08 0.13 -0.04 3.93 3.85 4rubV1 PRO 59 HA -0.09 0.06 0.44 -0.51 4.44 4.34 4rubV1 PRO 59 HB2 -0.03 0.01 0.02 -0.04 2.28 2.24 4rubV1 PRO 59 HB3 -0.03 0.03 0.10 -0.04 2.02 2.08 4rubV1 PRO 59 HG2 -0.03 0.03 0.10 -0.04 2.03 2.09 4rubV1 PRO 59 HG3 -0.03 0.07 0.10 -0.04 2.03 2.13 4rubV1 PRO 59 HD2 -0.03 0.09 0.22 -0.04 3.68 3.92 4rubV1 PRO 59 HD3 -0.04 0.08 0.25 -0.04 3.65 3.90 4rubV1 GLY 60 H -0.18 0.16 0.13 -0.55 8.43 7.99 4rubV1 GLY 60 HA2 -0.06 0.01 0.28 -0.51 4.01 3.73 4rubV1 GLY 60 HA3 -0.05 0.08 0.32 -0.51 4.01 3.85 4rubV1 TYR 61 H -0.14 0.48 -0.55 -0.55 8.29 7.53 4rubV1 TYR 61 HA -0.14 0.08 0.66 -0.75 4.56 4.40 4rubV1 TYR 61 HB2 -0.13 -0.02 -0.15 -0.04 3.06 2.72 4rubV1 TYR 61 HB3 -0.19 0.04 -0.19 -0.04 2.98 2.59 4rubV1 TYR 61 HD2 -0.10 0.14 -0.29 -0.04 7.15 6.87 4rubV1 TYR 61 HE2 -0.07 -0.11 -0.13 -0.04 6.85 6.50 4rubV1 TYR 62 H -0.57 0.25 0.19 -0.55 8.29 7.62 4rubV1 TYR 62 HA -0.12 0.22 0.83 -0.75 4.56 4.73 4rubV1 TYR 62 HB2 -0.24 -0.09 0.03 -0.04 3.06 2.73 4rubV1 TYR 62 HB3 -0.15 0.16 0.10 -0.04 2.98 3.05 4rubV1 TYR 62 HD2 -0.08 0.07 -0.10 -0.04 7.15 6.99 4rubV1 TYR 62 HE2 -0.03 -0.02 -0.08 -0.04 6.85 6.68 4rubV1 ASP 63 H -0.18 0.47 0.20 -0.55 8.40 8.34 4rubV1 ASP 63 HA -0.39 0.10 0.65 -0.75 4.63 4.24 4rubV1 ASP 63 HB2 -0.83 -0.10 -0.09 -0.04 2.71 1.65 4rubV1 ASP 63 HB3 -1.15 0.07 0.09 -0.04 2.70 1.67 4rubV1 GLY 64 H -0.25 0.12 0.14 -0.55 8.43 7.89 4rubV1 GLY 64 HA2 0.14 0.08 0.27 -0.51 4.01 3.99 4rubV1 GLY 64 HA3 0.10 0.13 0.44 -0.51 4.01 4.17 4rubV1 ARG 65 H -0.16 0.03 -0.11 -0.55 8.46 7.67 4rubV1 ARG 65 HA -0.20 0.14 0.46 -0.75 4.34 3.98 4rubV1 ARG 65 HB2 -0.37 -0.06 0.06 -0.04 1.90 1.49 4rubV1 ARG 65 HB3 -0.36 0.00 -0.17 -0.04 1.80 1.23 4rubV1 ARG 65 HG2 -0.23 -0.01 -0.04 -0.04 1.67 1.36 4rubV1 ARG 65 HG3 -0.20 0.00 -0.10 -0.04 1.67 1.33 4rubV1 ARG 65 HD2 -0.20 0.16 -0.02 -0.04 3.22 3.11 4rubV1 ARG 65 HD3 -0.34 -0.06 0.02 -0.04 3.22 2.79 4rubV1 TYR 66 H -0.09 -0.07 0.04 -0.55 8.29 7.62 4rubV1 TYR 66 HA 0.01 0.06 0.52 -0.75 4.56 4.40 4rubV1 TYR 66 HB2 0.01 -0.11 0.08 -0.04 3.06 3.00 4rubV1 TYR 66 HB3 0.04 0.10 -0.10 -0.04 2.98 2.98 4rubV1 TYR 66 HD2 -0.01 -0.00 0.05 -0.04 7.15 7.14 4rubV1 TYR 66 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.79 4rubV1 TRP 67 H 0.34 0.14 0.11 -0.55 7.97 8.02 4rubV1 TRP 67 HA -0.05 0.11 0.53 -0.75 4.62 4.46 4rubV1 TRP 67 HB2 -0.00 -0.01 -0.13 -0.04 3.23 3.04 4rubV1 TRP 67 HB3 -0.06 0.01 -0.21 -0.04 3.23 2.94 4rubV1 TRP 67 HD1 -0.04 0.22 -0.45 -0.04 7.22 6.91 4rubV1 TRP 67 HE1 -0.17 0.21 -0.15 -0.04 10.20 10.05 4rubV1 TRP 67 HE3 0.03 0.01 -0.48 -0.04 7.59 7.11 4rubV1 TRP 67 HZ2 -0.57 0.16 -0.03 -0.04 7.44 6.95 4rubV1 TRP 67 HZ3 0.10 -0.07 -0.38 -0.04 7.13 6.74 4rubV1 TRP 67 HH2 -0.05 -0.01 -0.11 -0.04 7.19 6.98 4rubV1 THR 68 H -0.35 0.57 0.24 -0.55 8.28 8.19 4rubV1 THR 68 HA -0.11 0.10 0.75 -0.75 4.39 4.38 4rubV1 THR 68 HB -1.39 0.03 0.11 -0.04 4.32 3.03 4rubV1 THR 68 HG23 -0.09 0.09 -0.00 -0.04 1.22 1.18 4rubV1 MET 69 H 0.00 0.09 0.20 -0.55 8.47 8.22 4rubV1 MET 69 HA 0.18 0.14 0.52 -0.75 4.52 4.62 4rubV1 MET 69 HB2 0.07 -0.06 0.11 -0.04 2.15 2.22 4rubV1 MET 69 HB3 0.06 0.02 0.03 -0.04 2.03 2.09 4rubV1 MET 69 HG2 0.09 0.16 -0.53 -0.04 2.63 2.31 4rubV1 MET 69 HG3 0.16 0.04 -0.04 -0.04 2.56 2.67 4rubV1 MET 69 HE3 0.03 0.04 0.07 -0.04 2.10 2.19 4rubV1 TRP 70 H 0.40 1.19 0.28 -0.55 7.97 9.29 4rubV1 TRP 70 HA 0.33 0.08 0.67 -0.75 4.62 4.95 4rubV1 TRP 70 HB2 0.30 -0.00 -0.10 -0.04 3.23 3.38 4rubV1 TRP 70 HB3 0.16 -0.11 -0.01 -0.04 3.23 3.23 4rubV1 TRP 70 HD1 0.04 -0.06 -0.13 -0.04 7.22 7.03 4rubV1 TRP 70 HE1 -0.00 -0.05 -0.09 -0.04 10.20 10.03 4rubV1 TRP 70 HE3 -0.57 -0.01 -0.03 -0.04 7.59 6.94 4rubV1 TRP 70 HZ2 -0.04 -0.02 -0.11 -0.04 7.44 7.22 4rubV1 TRP 70 HZ3 -0.08 -0.00 -0.02 -0.04 7.13 6.98 4rubV1 TRP 70 HH2 -0.07 0.05 -0.04 -0.04 7.19 7.09 4rubV1 LYS 71 H -0.48 0.16 0.05 -0.55 8.42 7.60 4rubV1 LYS 71 HA -0.32 0.02 0.29 -0.75 4.32 3.55 4rubV1 LYS 71 HB2 -0.20 0.13 0.11 -0.04 1.87 1.88 4rubV1 LYS 71 HB3 -0.18 -0.01 0.12 -0.04 1.79 1.67 4rubV1 LYS 71 HG2 -0.54 0.01 0.01 -0.04 1.46 0.90 4rubV1 LYS 71 HG3 -1.64 -0.05 -0.12 -0.04 1.46 -0.38 4rubV1 LYS 71 HD2 0.09 0.01 -0.07 -0.04 1.69 1.68 4rubV1 LYS 71 HD3 -0.07 -0.01 -0.02 -0.04 1.68 1.54 4rubV1 LYS 71 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.79 4rubV1 LYS 71 HE3 -0.46 0.02 -0.04 -0.04 2.99 2.46 4rubV1 LEU 72 H -0.02 0.20 0.25 -0.55 8.37 8.25 4rubV1 LEU 72 HA 0.03 0.16 0.71 -0.75 4.35 4.50 4rubV1 LEU 72 HB2 0.02 -0.10 -0.03 -0.04 1.64 1.49 4rubV1 LEU 72 HB3 0.07 0.14 -0.00 -0.04 1.64 1.81 4rubV1 LEU 72 HG 0.07 0.01 0.14 -0.04 1.64 1.81 4rubV1 LEU 72 HD13 -0.00 0.12 -0.07 -0.04 0.93 0.94 4rubV1 LEU 72 HD23 0.09 -0.01 0.01 -0.04 0.89 0.94 4rubV1 PRO 73 HA -0.01 0.09 0.63 -0.51 4.44 4.65 4rubV1 PRO 73 HB2 -0.62 0.01 -0.03 -0.04 2.28 1.60 4rubV1 PRO 73 HB3 0.14 0.02 0.04 -0.04 2.02 2.18 4rubV1 PRO 73 HG2 -0.45 0.01 0.11 -0.04 2.03 1.65 4rubV1 PRO 73 HG3 -0.12 0.04 0.07 -0.04 2.03 1.97 4rubV1 PRO 73 HD2 0.05 0.09 0.24 -0.04 3.68 4.01 4rubV1 PRO 73 HD3 0.03 0.15 0.16 -0.04 3.65 3.95 4rubV1 MET 74 H -0.03 0.47 0.26 -0.55 8.47 8.63 4rubV1 MET 74 HA 0.04 0.10 0.68 -0.75 4.52 4.58 4rubV1 MET 74 HB2 0.07 -0.05 0.11 -0.04 2.15 2.24 4rubV1 MET 74 HB3 0.06 0.03 0.08 -0.04 2.03 2.16 4rubV1 MET 74 HG2 0.04 0.21 0.19 -0.04 2.63 3.03 4rubV1 MET 74 HG3 0.06 -0.11 0.09 -0.04 2.56 2.56 4rubV1 MET 74 HE3 0.09 -0.01 -0.08 -0.04 2.10 2.05 4rubV1 PHE 75 H 0.03 0.41 0.11 -0.55 8.34 8.35 4rubV1 PHE 75 HA 0.09 0.05 0.42 -0.75 4.62 4.43 4rubV1 PHE 75 HB2 0.04 -0.00 0.03 -0.04 3.15 3.18 4rubV1 PHE 75 HB3 0.05 -0.02 0.07 -0.04 3.06 3.11 4rubV1 PHE 75 HD2 0.05 0.01 0.07 -0.04 7.28 7.37 4rubV1 PHE 75 HE2 0.01 -0.02 0.04 -0.04 7.38 7.37 4rubV1 PHE 75 HZ -0.04 -0.01 0.02 -0.04 7.32 7.25 4rubV1 GLY 76 H 0.21 0.14 0.13 -0.55 8.43 8.35 4rubV1 GLY 76 HA2 0.10 0.03 0.35 -0.51 4.01 3.97 4rubV1 GLY 76 HA3 0.11 0.04 0.37 -0.51 4.01 4.02 4rubV1 CYS 77 H 0.10 0.33 -0.72 -0.55 8.50 7.66 4rubV1 CYS 77 HA 0.06 -0.03 0.43 -0.75 4.58 4.29 4rubV1 CYS 77 HB2 0.06 -0.03 0.06 -0.04 2.97 3.03 4rubV1 CYS 77 HB3 0.07 0.30 0.07 -0.04 2.97 3.36 4rubV1 THR 78 H 0.04 -0.05 0.22 -0.55 8.28 7.94 4rubV1 THR 78 HA 0.03 0.30 0.78 -0.75 4.39 4.75 4rubV1 THR 78 HB 0.02 -0.05 0.14 -0.04 4.32 4.39 4rubV1 THR 78 HG23 0.02 0.05 -0.03 -0.04 1.22 1.22 4rubV1 ASP 79 H 0.04 -0.00 0.14 -0.55 8.40 8.02 4rubV1 ASP 79 HA 0.03 0.22 0.91 -0.75 4.63 5.03 4rubV1 ASP 79 HB2 0.03 0.13 0.07 -0.04 2.71 2.90 4rubV1 ASP 79 HB3 0.03 0.00 0.21 -0.04 2.70 2.90 4rubV1 ALA 80 H 0.03 0.39 0.14 -0.55 8.40 8.41 4rubV1 ALA 80 HA 0.05 0.12 0.25 -0.75 4.34 4.00 4rubV1 ALA 80 HB3 0.04 0.05 0.03 -0.04 1.41 1.48 4rubV1 THR 81 H 0.03 0.08 -0.32 -0.55 8.28 7.52 4rubV1 THR 81 HA 0.03 0.08 0.36 -0.75 4.39 4.11 4rubV1 THR 81 HB 0.02 0.05 -0.03 -0.04 4.32 4.33 4rubV1 THR 81 HG23 0.02 0.02 -0.00 -0.04 1.22 1.22 4rubV1 GLN 82 H 0.04 0.17 -0.32 -0.55 8.47 7.81 4rubV1 GLN 82 HA 0.04 0.05 0.48 -0.75 4.36 4.17 4rubV1 GLN 82 HB2 0.04 0.03 0.11 -0.04 2.15 2.28 4rubV1 GLN 82 HB3 0.04 -0.09 0.19 -0.04 2.02 2.12 4rubV1 GLN 82 HG2 0.06 0.07 -0.02 -0.04 2.40 2.47 4rubV1 GLN 82 HG3 0.05 0.03 0.02 -0.04 2.39 2.45 4rubV1 GLN 82 HE21 0.05 -0.10 0.12 -0.04 6.97 7.00 4rubV1 GLN 82 HE22 0.06 0.09 0.02 -0.04 7.69 7.83 4rubV1 VAL 83 H 0.06 0.38 -0.12 -0.55 8.24 8.00 4rubV1 VAL 83 HA 0.07 0.06 0.35 -0.75 4.13 3.86 4rubV1 VAL 83 HB 0.07 0.01 0.04 -0.04 2.12 2.20 4rubV1 VAL 83 HG13 0.07 0.03 0.02 -0.04 0.97 1.05 4rubV1 VAL 83 HG23 0.08 0.01 -0.14 -0.04 0.95 0.85 4rubV1 LEU 84 H 0.05 0.41 -0.29 -0.55 8.37 7.99 4rubV1 LEU 84 HA 0.04 0.03 0.42 -0.75 4.35 4.08 4rubV1 LEU 84 HB2 0.05 0.07 0.07 -0.04 1.64 1.79 4rubV1 LEU 84 HB3 0.03 0.07 0.05 -0.04 1.64 1.75 4rubV1 LEU 84 HG 0.06 -0.01 0.02 -0.04 1.64 1.67 4rubV1 LEU 84 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 4rubV1 LEU 84 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 4rubV1 ALA 85 H 0.03 0.43 -0.31 -0.55 8.40 8.00 4rubV1 ALA 85 HA -0.00 -0.02 0.36 -0.75 4.34 3.93 4rubV1 ALA 85 HB3 0.03 0.14 0.17 -0.04 1.41 1.71 4rubV1 GLU 86 H 0.03 0.46 -0.18 -0.55 8.60 8.37 4rubV1 GLU 86 HA 0.02 -0.01 0.38 -0.75 4.29 3.92 4rubV1 GLU 86 HB2 0.05 0.31 0.21 -0.04 2.09 2.62 4rubV1 GLU 86 HB3 0.07 -0.03 -0.03 -0.04 1.99 1.95 4rubV1 GLU 86 HG2 0.11 0.09 0.04 -0.04 2.34 2.54 4rubV1 GLU 86 HG3 0.18 -0.03 -0.01 -0.04 2.34 2.44 4rubV1 VAL 87 H -0.06 0.47 -0.24 -0.55 8.24 7.86 4rubV1 VAL 87 HA -0.24 0.00 0.29 -0.75 4.13 3.43 4rubV1 VAL 87 HB -0.05 0.15 0.13 -0.04 2.12 2.31 4rubV1 VAL 87 HG13 -0.06 -0.00 -0.17 -0.04 0.97 0.69 4rubV1 VAL 87 HG23 0.01 0.02 0.02 -0.04 0.95 0.96 4rubV1 GLY 88 H -0.10 0.40 -0.21 -0.55 8.43 7.98 4rubV1 GLY 88 HA2 -0.15 -0.02 0.32 -0.51 4.01 3.66 4rubV1 GLY 88 HA3 -0.09 0.02 0.32 -0.51 4.01 3.75 4rubV1 GLU 89 H -0.13 0.80 0.00 -0.55 8.60 8.73 4rubV1 GLU 89 HA -0.10 -0.07 0.34 -0.75 4.29 3.71 4rubV1 GLU 89 HB2 0.00 -0.09 0.03 -0.04 2.09 1.99 4rubV1 GLU 89 HB3 -0.10 0.20 0.22 -0.04 1.99 2.27 4rubV1 GLU 89 HG2 0.32 -0.09 -0.04 -0.04 2.34 2.49 4rubV1 GLU 89 HG3 0.27 0.06 -0.23 -0.04 2.34 2.40 4rubV1 ALA 90 H -0.56 0.48 -0.33 -0.55 8.40 7.45 4rubV1 ALA 90 HA -0.87 0.14 0.70 -0.75 4.34 3.56 4rubV1 ALA 90 HB3 -1.63 -0.04 0.01 -0.04 1.41 -0.29 4rubV1 LYS 91 H -0.46 0.48 -0.01 -0.55 8.42 7.87 4rubV1 LYS 91 HA -0.58 0.14 0.14 -0.75 4.32 3.26 4rubV1 LYS 91 HB2 -0.58 -0.08 0.00 -0.04 1.87 1.18 4rubV1 LYS 91 HB3 -1.53 0.01 0.00 -0.04 1.79 0.23 4rubV1 LYS 91 HG2 -0.36 0.24 0.23 -0.04 1.46 1.53 4rubV1 LYS 91 HG3 -0.25 -0.08 -0.01 -0.04 1.46 1.08 4rubV1 LYS 91 HD2 -0.60 0.01 -0.06 -0.04 1.69 0.99 4rubV1 LYS 91 HD3 -0.24 -0.04 -0.27 -0.04 1.68 1.09 4rubV1 LYS 91 HE2 0.05 -0.01 -0.03 -0.04 2.99 2.96 4rubV1 LYS 91 HE3 -0.06 -0.07 -0.02 -0.04 2.99 2.80 4rubV1 LYS 92 H -0.28 0.44 -0.44 -0.55 8.42 7.59 4rubV1 LYS 92 HA -0.14 -0.04 0.44 -0.75 4.32 3.83 4rubV1 LYS 92 HB2 -0.11 -0.08 0.04 -0.04 1.87 1.67 4rubV1 LYS 92 HB3 -0.15 0.26 0.11 -0.04 1.79 1.97 4rubV1 LYS 92 HG2 -0.10 -0.03 -0.12 -0.04 1.46 1.17 4rubV1 LYS 92 HG3 -0.07 -0.09 -0.01 -0.04 1.46 1.25 4rubV1 LYS 92 HD2 -0.04 -0.09 -0.04 -0.04 1.69 1.48 4rubV1 LYS 92 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 4rubV1 LYS 92 HE2 -0.06 -0.05 -0.22 -0.04 2.99 2.62 4rubV1 LYS 92 HE3 0.01 -0.10 -0.04 -0.04 2.99 2.81 4rubV1 ALA 93 H -0.17 0.07 0.01 -0.55 8.40 7.76 4rubV1 ALA 93 HA -0.31 -0.09 0.36 -0.75 4.34 3.55 4rubV1 ALA 93 HB3 -0.30 0.06 0.18 -0.04 1.41 1.31 4rubV1 TYR 94 H -0.22 0.93 -0.59 -0.55 8.29 7.86 4rubV1 TYR 94 HA -0.06 0.08 0.81 -0.75 4.56 4.63 4rubV1 TYR 94 HB2 -0.32 0.11 0.04 -0.04 3.06 2.86 4rubV1 TYR 94 HB3 -0.02 -0.13 0.04 -0.04 2.98 2.82 4rubV1 TYR 94 HD2 -0.18 0.03 -0.03 -0.04 7.15 6.93 4rubV1 TYR 94 HE2 0.12 -0.03 -0.03 -0.04 6.85 6.86 4rubV1 PRO 95 HA -0.03 0.16 0.52 -0.51 4.44 4.58 4rubV1 PRO 95 HB2 -0.00 -0.04 -0.00 -0.04 2.28 2.19 4rubV1 PRO 95 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 4rubV1 PRO 95 HG2 -0.06 -0.03 0.04 -0.04 2.03 1.93 4rubV1 PRO 95 HG3 -0.10 0.20 0.12 -0.04 2.03 2.22 4rubV1 PRO 95 HD2 -0.03 0.07 0.02 -0.04 3.68 3.70 4rubV1 PRO 95 HD3 -0.16 -0.03 -1.33 -0.04 3.65 2.10 4rubV1 GLN 96 H 0.06 0.06 -0.32 -0.55 8.47 7.72 4rubV1 GLN 96 HA -0.05 0.12 0.78 -0.75 4.36 4.45 4rubV1 GLN 96 HB2 0.00 0.05 0.14 -0.04 2.15 2.29 4rubV1 GLN 96 HB3 -0.02 -0.01 0.12 -0.04 2.02 2.07 4rubV1 GLN 96 HG2 0.04 0.00 0.03 -0.04 2.40 2.43 4rubV1 GLN 96 HG3 0.03 -0.04 0.02 -0.04 2.39 2.35 4rubV1 GLN 96 HE21 0.25 0.02 0.02 -0.04 6.97 7.22 4rubV1 GLN 96 HE22 0.10 -0.01 0.01 -0.04 7.69 7.75 4rubV1 ALA 97 H 0.10 0.48 -0.53 -0.55 8.40 7.91 4rubV1 ALA 97 HA 0.09 0.10 0.51 -0.75 4.34 4.28 4rubV1 ALA 97 HB3 0.14 0.01 -0.04 -0.04 1.41 1.47 4rubV1 TRP 98 H 0.16 0.42 0.42 -0.55 7.97 8.42 4rubV1 TRP 98 HA -0.01 0.18 0.83 -0.75 4.62 4.87 4rubV1 TRP 98 HB2 -0.44 -0.08 0.17 -0.04 3.23 2.84 4rubV1 TRP 98 HB3 0.24 -0.01 0.02 -0.04 3.23 3.44 4rubV1 TRP 98 HD1 -0.19 -0.04 0.03 -0.04 7.22 6.98 4rubV1 TRP 98 HE1 0.08 -0.00 -0.02 -0.04 10.20 10.22 4rubV1 TRP 98 HE3 -0.31 0.17 0.02 -0.04 7.59 7.43 4rubV1 TRP 98 HZ2 -1.58 0.02 -0.06 -0.04 7.44 5.77 4rubV1 TRP 98 HZ3 -0.24 -0.02 -0.23 -0.04 7.13 6.60 4rubV1 TRP 98 HH2 -0.40 -0.00 -0.07 -0.04 7.19 6.68 4rubV1 ILE 99 H 0.38 0.79 0.36 -0.55 8.25 9.23 4rubV1 ILE 99 HA 0.30 0.20 1.05 -0.75 4.18 4.98 4rubV1 ILE 99 HB 0.14 -0.02 -0.06 -0.04 1.89 1.90 4rubV1 ILE 99 HG12 0.03 -0.01 -0.31 -0.04 1.49 1.16 4rubV1 ILE 99 HG13 0.21 0.05 -0.73 -0.04 1.21 0.69 4rubV1 ILE 99 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 4rubV1 ILE 99 HD13 -0.50 0.03 -0.25 -0.04 0.88 0.11 4rubV1 ARG 100 H 0.31 0.64 0.43 -0.55 8.46 9.28 4rubV1 ARG 100 HA 0.09 -0.07 0.98 -0.75 4.34 4.58 4rubV1 ARG 100 HB2 0.16 0.02 -0.10 -0.04 1.90 1.94 4rubV1 ARG 100 HB3 0.46 0.14 -0.02 -0.04 1.80 2.34 4rubV1 ARG 100 HG2 -0.08 -0.00 -0.35 -0.04 1.67 1.20 4rubV1 ARG 100 HG3 -0.15 -0.01 -0.15 -0.04 1.67 1.32 4rubV1 ARG 100 HD2 0.09 -0.01 -0.16 -0.04 3.22 3.09 4rubV1 ARG 100 HD3 -0.18 -0.03 -0.18 -0.04 3.22 2.78 4rubV1 ILE 101 H -0.32 0.60 0.38 -0.55 8.25 8.36 4rubV1 ILE 101 HA -0.14 0.32 1.11 -0.75 4.18 4.71 4rubV1 ILE 101 HB -0.99 0.06 0.16 -0.04 1.89 1.08 4rubV1 ILE 101 HG12 -0.04 0.09 -0.05 -0.04 1.49 1.45 4rubV1 ILE 101 HG13 -0.03 -0.07 -0.20 -0.04 1.21 0.87 4rubV1 ILE 101 HG23 -0.18 -0.03 -0.17 -0.04 0.93 0.52 4rubV1 ILE 101 HD13 0.14 -0.01 -0.09 -0.04 0.88 0.88 4rubV1 ILE 102 H -0.20 0.68 0.38 -0.55 8.25 8.56 4rubV1 ILE 102 HA -0.28 0.27 0.94 -0.75 4.18 4.36 4rubV1 ILE 102 HB -0.39 0.00 0.03 -0.04 1.89 1.50 4rubV1 ILE 102 HG12 -0.25 0.11 -0.00 -0.04 1.49 1.30 4rubV1 ILE 102 HG13 -0.83 -0.03 -0.37 -0.04 1.21 -0.06 4rubV1 ILE 102 HG23 -0.18 -0.01 -0.21 -0.04 0.93 0.49 4rubV1 ILE 102 HD13 -0.09 0.00 -0.19 -0.04 0.88 0.56 4rubV1 GLY 103 H -0.28 0.43 0.21 -0.55 8.43 8.24 4rubV1 GLY 103 HA2 -0.15 0.35 0.84 -0.51 4.01 4.54 4rubV1 GLY 103 HA3 0.01 -0.01 0.15 -0.51 4.01 3.66 4rubV1 PHE 104 H -0.23 0.66 0.20 -0.55 8.34 8.41 4rubV1 PHE 104 HA -0.11 0.13 0.67 -0.75 4.62 4.56 4rubV1 PHE 104 HB2 0.02 -0.05 0.18 -0.04 3.15 3.26 4rubV1 PHE 104 HB3 0.01 -0.01 -0.14 -0.04 3.06 2.88 4rubV1 PHE 104 HD2 -0.07 0.03 -0.13 -0.04 7.28 7.06 4rubV1 PHE 104 HE2 -0.04 -0.00 -0.12 -0.04 7.38 7.17 4rubV1 PHE 104 HZ -0.00 0.02 -0.12 -0.04 7.32 7.17 4rubV1 ASP 105 H -0.06 0.72 0.32 -0.55 8.40 8.82 4rubV1 ASP 105 HA 0.24 0.25 0.74 -0.75 4.63 5.10 4rubV1 ASP 105 HB2 -0.24 0.11 0.11 -0.04 2.71 2.64 4rubV1 ASP 105 HB3 -0.09 -0.03 0.30 -0.04 2.70 2.83 4rubV1 ASN 106 H 0.19 0.34 -0.01 -0.55 8.53 8.50 4rubV1 ASN 106 HA 0.07 0.05 0.33 -0.75 4.76 4.46 4rubV1 ASN 106 HB2 0.08 0.04 0.10 -0.04 2.88 3.06 4rubV1 ASN 106 HB3 0.16 0.02 0.11 -0.04 2.79 3.04 4rubV1 ASN 106 HD21 0.12 0.05 0.04 -0.04 7.03 7.20 4rubV1 ASN 106 HD22 0.18 0.04 0.11 -0.04 7.74 8.04 4rubV1 VAL 107 H 0.10 0.06 -0.38 -0.55 8.24 7.47 4rubV1 VAL 107 HA 0.05 0.19 0.70 -0.75 4.13 4.32 4rubV1 VAL 107 HB 0.07 -0.01 -0.04 -0.04 2.12 2.11 4rubV1 VAL 107 HG13 0.04 0.01 -0.03 -0.04 0.97 0.95 4rubV1 VAL 107 HG23 0.08 -0.00 0.00 -0.04 0.95 0.98 4rubV1 ARG 108 H 0.05 0.18 0.03 -0.55 8.46 8.17 4rubV1 ARG 108 HA 0.02 0.19 0.77 -0.75 4.34 4.57 4rubV1 ARG 108 HB2 0.01 -0.04 0.08 -0.04 1.90 1.90 4rubV1 ARG 108 HB3 0.00 0.02 -0.05 -0.04 1.80 1.73 4rubV1 ARG 108 HG2 0.03 0.05 0.01 -0.04 1.67 1.71 4rubV1 ARG 108 HG3 0.05 -0.05 -0.08 -0.04 1.67 1.55 4rubV1 ARG 108 HD2 0.05 0.01 -0.01 -0.04 3.22 3.23 4rubV1 ARG 108 HD3 0.03 -0.02 0.00 -0.04 3.22 3.19 4rubV1 GLN 109 H 0.04 0.11 -0.06 -0.55 8.47 8.01 4rubV1 GLN 109 HA 0.03 -0.03 0.22 -0.75 4.36 3.83 4rubV1 GLN 109 HB2 0.01 0.13 -0.18 -0.04 2.15 2.07 4rubV1 GLN 109 HB3 0.00 -0.04 0.24 -0.04 2.02 2.18 4rubV1 GLN 109 HG2 -0.01 -0.06 0.01 -0.04 2.40 2.30 4rubV1 GLN 109 HG3 0.01 0.11 -0.12 -0.04 2.39 2.34 4rubV1 GLN 109 HE21 -0.00 -0.04 -0.02 -0.04 6.97 6.87 4rubV1 GLN 109 HE22 0.00 0.05 -0.08 -0.04 7.69 7.62 4rubV1 VAL 110 H -0.01 0.13 -0.01 -0.55 8.24 7.80 4rubV1 VAL 110 HA -0.01 0.28 0.85 -0.75 4.13 4.49 4rubV1 VAL 110 HB -0.05 0.04 0.04 -0.04 2.12 2.10 4rubV1 VAL 110 HG13 -0.03 0.02 -0.20 -0.04 0.97 0.72 4rubV1 VAL 110 HG23 -0.15 0.03 -0.52 -0.04 0.95 0.27 4rubV1 GLN 111 H -0.05 0.22 0.05 -0.55 8.47 8.14 4rubV1 GLN 111 HA -0.16 0.10 0.54 -0.75 4.36 4.09 4rubV1 GLN 111 HB2 -0.12 0.02 0.12 -0.04 2.15 2.13 4rubV1 GLN 111 HB3 -0.23 0.05 0.06 -0.04 2.02 1.87 4rubV1 GLN 111 HG2 -0.13 -0.01 -0.14 -0.04 2.40 2.08 4rubV1 GLN 111 HG3 0.12 -0.03 -0.08 -0.04 2.39 2.36 4rubV1 GLN 111 HE21 -0.10 0.03 -0.07 -0.04 6.97 6.79 4rubV1 GLN 111 HE22 -0.14 0.01 -0.04 -0.04 7.69 7.49 4rubV1 CYS 112 H -0.52 0.52 0.37 -0.55 8.50 8.32 4rubV1 CYS 112 HA -0.46 0.09 0.57 -0.75 4.58 4.03 4rubV1 CYS 112 HB2 -1.88 0.06 0.03 -0.04 2.97 1.15 4rubV1 CYS 112 HB3 -2.67 0.01 0.02 -0.04 2.97 0.29 4rubV1 ILE 113 H -0.30 0.15 -0.03 -0.55 8.25 7.52 4rubV1 ILE 113 HA -0.02 0.15 0.55 -0.75 4.18 4.11 4rubV1 ILE 113 HB 0.26 0.15 -0.28 -0.04 1.89 1.98 4rubV1 ILE 113 HG12 0.48 -0.02 -0.28 -0.04 1.49 1.63 4rubV1 ILE 113 HG13 0.32 -0.16 0.06 -0.04 1.21 1.39 4rubV1 ILE 113 HG23 0.15 -0.04 -0.22 -0.04 0.93 0.78 4rubV1 ILE 113 HD13 0.48 0.00 -0.09 -0.04 0.88 1.23 4rubV1 SER 114 H 0.13 0.35 0.12 -0.55 8.46 8.51 4rubV1 SER 114 HA -0.27 0.40 0.78 -0.75 4.49 4.65 4rubV1 SER 114 HB2 -0.17 0.22 0.14 -0.04 3.95 4.09 4rubV1 SER 114 HB3 -0.10 -0.08 -0.28 -0.04 3.93 3.43 4rubV1 PHE 115 H -0.51 0.63 0.35 -0.55 8.34 8.26 4rubV1 PHE 115 HA 0.04 0.23 0.52 -0.75 4.62 4.65 4rubV1 PHE 115 HB2 0.05 0.07 0.05 -0.04 3.15 3.28 4rubV1 PHE 115 HB3 0.04 0.07 0.13 -0.04 3.06 3.26 4rubV1 PHE 115 HD2 0.06 0.05 -0.36 -0.04 7.28 6.99 4rubV1 PHE 115 HE2 0.09 -0.01 -0.16 -0.04 7.38 7.25 4rubV1 PHE 115 HZ 0.07 -0.07 -0.14 -0.04 7.32 7.14 4rubV1 ILE 116 H 0.20 0.28 0.16 -0.55 8.25 8.34 4rubV1 ILE 116 HA 0.13 -0.01 0.78 -0.75 4.18 4.33 4rubV1 ILE 116 HB 0.15 0.04 0.12 -0.04 1.89 2.16 4rubV1 ILE 116 HG12 0.13 -0.22 -0.13 -0.04 1.49 1.24 4rubV1 ILE 116 HG13 0.29 0.26 0.14 -0.04 1.21 1.86 4rubV1 ILE 116 HG23 -0.04 0.01 0.02 -0.04 0.93 0.88 4rubV1 ILE 116 HD13 0.31 0.00 -0.04 -0.04 0.88 1.11 4rubV1 ALA 117 H 0.15 0.29 0.40 -0.55 8.40 8.69 4rubV1 ALA 117 HA 0.22 0.10 0.60 -0.75 4.34 4.50 4rubV1 ALA 117 HB3 0.11 -0.01 -0.06 -0.04 1.41 1.41 4rubV1 TYR 118 H 0.19 0.29 0.00 -0.55 8.29 8.22 4rubV1 TYR 118 HA -0.02 0.03 0.52 -0.75 4.56 4.33 4rubV1 TYR 118 HB2 -0.03 0.14 -0.22 -0.04 3.06 2.92 4rubV1 TYR 118 HB3 -0.01 -0.13 -0.13 -0.04 2.98 2.66 4rubV1 TYR 118 HD2 -0.07 -0.13 -0.16 -0.04 7.15 6.76 4rubV1 TYR 118 HE2 -0.11 0.07 -0.09 -0.04 6.85 6.69 4rubV1 LYS 119 H -0.38 0.09 0.16 -0.55 8.42 7.74 4rubV1 LYS 119 HA -0.50 0.09 0.72 -0.75 4.32 3.88 4rubV1 LYS 119 HB2 -0.27 0.08 0.01 -0.04 1.87 1.65 4rubV1 LYS 119 HB3 -0.31 0.03 0.12 -0.04 1.79 1.58 4rubV1 LYS 119 HG2 -0.25 -0.06 -0.03 -0.04 1.46 1.08 4rubV1 LYS 119 HG3 -0.20 -0.04 0.08 -0.04 1.46 1.27 4rubV1 LYS 119 HD2 0.01 -0.22 0.03 -0.04 1.69 1.47 4rubV1 LYS 119 HD3 -0.48 0.05 -0.01 -0.04 1.68 1.20 4rubV1 LYS 119 HE2 0.03 0.06 0.00 -0.04 2.99 3.04 4rubV1 LYS 119 HE3 -0.06 -0.06 -0.00 -0.04 2.99 2.83 4rubV1 PRO 120 HA -0.45 0.23 0.55 -0.51 4.44 4.27 4rubV1 PRO 120 HB2 -0.31 -0.06 0.08 -0.04 2.28 1.94 4rubV1 PRO 120 HB3 -0.39 0.20 -0.26 -0.04 2.02 1.53 4rubV1 PRO 120 HG2 -0.75 0.03 -0.25 -0.04 2.03 1.03 4rubV1 PRO 120 HG3 -1.92 0.08 -0.14 -0.04 2.03 0.01 4rubV1 PRO 120 HD2 -1.40 -0.02 0.11 -0.04 3.68 2.32 4rubV1 PRO 120 HD3 -2.16 0.11 0.15 -0.04 3.65 1.71 4rubV1 GLU 121 H -0.17 0.20 0.14 -0.55 8.60 8.22 4rubV1 GLU 121 HA -0.13 -0.04 0.36 -0.75 4.29 3.72 4rubV1 GLU 121 HB2 -0.08 0.03 0.17 -0.04 2.09 2.17 4rubV1 GLU 121 HB3 -0.07 0.03 -0.06 -0.04 1.99 1.85 4rubV1 GLU 121 HG2 -0.07 -0.03 0.04 -0.04 2.34 2.24 4rubV1 GLU 121 HG3 -0.05 0.03 0.06 -0.04 2.34 2.34 4rubV1 GLY 122 H -0.11 0.06 0.18 -0.55 8.43 8.01 4rubV1 GLY 122 HA2 -0.14 -0.01 0.33 -0.51 4.01 3.68 4rubV1 GLY 122 HA3 -0.22 0.11 0.56 -0.51 4.01 3.96 4rubV1 TYR 123 H -0.04 -0.02 0.01 -0.55 8.29 7.68 4rubV1 TYR 123 HA 0.17 0.13 0.34 -0.75 4.56 4.44 4rubV1 TYR 123 HB2 -0.12 0.13 -0.07 -0.04 3.06 2.96 4rubV1 TYR 123 HB3 0.44 -0.01 0.01 -0.04 2.98 3.38 4rubV1 TYR 123 HD2 0.14 0.01 -0.29 -0.04 7.15 6.96 4rubV1 TYR 123 HE2 0.23 -0.04 -0.06 -0.04 6.85 6.94