============================================================================= 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 35.838 -22.398 23.045 -99.200 -91.000 TRP6 4 1.020 34.741 -24.343 23.741 -99.200 -91.000 TYR 12 0.840 34.261 -22.768 37.292 -99.200 -91.000 TYR 17 0.840 37.887 -26.678 28.805 -99.200 -91.000 TYR 32 0.840 41.832 -41.755 40.984 -99.200 -91.000 TRP 38 1.040 46.024 -39.269 46.838 -99.200 -91.000 TRP6 38 1.020 45.171 -39.299 44.655 -99.200 -91.000 PHE 44 1.000 33.653 -21.451 52.577 -99.200 -91.000 HIS 48 0.900 37.929 -11.145 44.705 -99.200 -91.000 PHE 50 1.000 36.102 -17.668 37.195 -99.200 -91.000 TYR 52 0.840 42.064 -10.953 43.219 -99.200 -91.000 TYR 61 0.840 51.099 -11.821 44.422 -99.200 -91.000 TYR 62 0.840 49.429 -15.831 37.882 -99.200 -91.000 TYR 66 0.840 47.182 -19.602 49.727 -99.200 -91.000 TRP 67 1.040 38.899 -20.325 45.782 -99.200 -91.000 TRP6 67 1.020 37.335 -21.765 44.778 -99.200 -91.000 TRP 70 1.040 32.793 -27.275 55.097 -99.200 -91.000 TRP6 70 1.020 31.191 -25.598 55.624 -99.200 -91.000 PHE 75 1.000 44.600 -34.258 58.574 -99.200 -91.000 TYR 94 0.840 29.372 -19.436 53.953 -99.200 -91.000 TRP 98 1.040 32.647 -20.582 41.554 -99.200 -91.000 TRP6 98 1.020 32.274 -18.296 41.863 -99.200 -91.000 PHE 104 1.000 45.324 -30.997 51.413 -99.200 -91.000 PHE 115 1.000 36.420 -33.860 42.675 -99.200 -91.000 TYR 118 0.840 26.981 -24.938 45.102 -99.200 -91.000 TYR 123 0.840 29.731 -17.441 37.748 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4rubU1 MET 1 HA 0.03 -0.07 0.21 -0.75 4.52 3.94 4rubU1 MET 1 HB2 0.02 -0.01 0.05 -0.04 2.15 2.16 4rubU1 MET 1 HB3 0.02 -0.02 0.06 -0.04 2.03 2.05 4rubU1 MET 1 HG2 0.03 -0.00 -0.27 -0.04 2.63 2.35 4rubU1 MET 1 HG3 0.03 -0.00 -0.02 -0.04 2.56 2.52 4rubU1 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.06 4rubU1 GLN 2 H 0.06 0.14 0.07 -0.55 8.47 8.20 4rubU1 GLN 2 HA 0.04 0.33 1.27 -0.75 4.36 5.25 4rubU1 GLN 2 HB2 0.07 0.01 -0.20 -0.04 2.15 1.99 4rubU1 GLN 2 HB3 0.03 -0.00 0.06 -0.04 2.02 2.07 4rubU1 GLN 2 HG2 0.03 -0.01 -0.07 -0.04 2.40 2.31 4rubU1 GLN 2 HG3 0.03 0.13 -0.23 -0.04 2.39 2.28 4rubU1 GLN 2 HE21 0.07 -0.01 -0.03 -0.04 6.97 6.96 4rubU1 GLN 2 HE22 0.06 0.01 -0.05 -0.04 7.69 7.67 4rubU1 VAL 3 H 0.05 0.17 0.07 -0.55 8.24 7.98 4rubU1 VAL 3 HA 0.10 -0.00 0.39 -0.75 4.13 3.86 4rubU1 VAL 3 HB 0.02 -0.02 0.14 -0.04 2.12 2.22 4rubU1 VAL 3 HG13 0.03 0.01 -0.19 -0.04 0.97 0.78 4rubU1 VAL 3 HG23 0.03 0.00 0.02 -0.04 0.95 0.96 4rubU1 TRP 4 H 0.28 0.11 0.27 -0.55 7.97 8.08 4rubU1 TRP 4 HA 0.01 0.07 0.41 -0.75 4.62 4.36 4rubU1 TRP 4 HB2 0.02 0.01 0.17 -0.04 3.23 3.39 4rubU1 TRP 4 HB3 0.02 -0.06 0.14 -0.04 3.23 3.28 4rubU1 TRP 4 HD1 0.02 -0.05 -0.16 -0.04 7.22 6.99 4rubU1 TRP 4 HE1 0.04 -0.02 -0.03 -0.04 10.20 10.15 4rubU1 TRP 4 HE3 0.03 -0.01 0.04 -0.04 7.59 7.61 4rubU1 TRP 4 HZ2 -0.09 0.03 0.01 -0.04 7.44 7.35 4rubU1 TRP 4 HZ3 0.03 -0.02 0.02 -0.04 7.13 7.11 4rubU1 TRP 4 HH2 -0.04 0.02 0.02 -0.04 7.19 7.15 4rubU1 PRO 5 HA -0.14 0.13 0.52 -0.51 4.44 4.44 4rubU1 PRO 5 HB2 -0.26 -0.22 -0.01 -0.04 2.28 1.75 4rubU1 PRO 5 HB3 -0.24 0.07 0.13 -0.04 2.02 1.94 4rubU1 PRO 5 HG2 -0.94 0.01 0.08 -0.04 2.03 1.13 4rubU1 PRO 5 HG3 -0.60 0.05 0.05 -0.04 2.03 1.50 4rubU1 PRO 5 HD2 -1.25 0.05 0.24 -0.04 3.68 2.68 4rubU1 PRO 5 HD3 -0.38 0.20 0.22 -0.04 3.65 3.64 4rubU1 PRO 6 HA 0.02 0.15 0.54 -0.51 4.44 4.63 4rubU1 PRO 6 HB2 0.01 0.02 0.09 -0.04 2.28 2.35 4rubU1 PRO 6 HB3 0.03 0.06 0.08 -0.04 2.02 2.14 4rubU1 PRO 6 HG2 -0.03 0.02 -0.03 -0.04 2.03 1.95 4rubU1 PRO 6 HG3 -0.01 0.03 0.05 -0.04 2.03 2.06 4rubU1 PRO 6 HD2 -0.08 0.02 0.21 -0.04 3.68 3.78 4rubU1 PRO 6 HD3 -0.04 0.23 0.21 -0.04 3.65 4.01 4rubU1 ILE 7 H -0.11 0.01 -0.21 -0.55 8.25 7.39 4rubU1 ILE 7 HA -0.05 0.48 1.95 -0.75 4.18 5.82 4rubU1 ILE 7 HB -0.04 0.03 -0.19 -0.04 1.89 1.64 4rubU1 ILE 7 HG12 -0.05 -0.01 -0.03 -0.04 1.49 1.36 4rubU1 ILE 7 HG13 -0.08 -0.04 0.04 -0.04 1.21 1.09 4rubU1 ILE 7 HG23 -0.02 0.00 -0.09 -0.04 0.93 0.78 4rubU1 ILE 7 HD13 -0.05 0.01 -0.03 -0.04 0.88 0.77 4rubU1 ASN 8 H -0.12 0.14 -0.13 -0.55 8.53 7.87 4rubU1 ASN 8 HA -0.02 0.26 0.97 -0.75 4.76 5.22 4rubU1 ASN 8 HB2 -0.06 -0.03 0.18 -0.04 2.88 2.92 4rubU1 ASN 8 HB3 -0.04 0.06 0.17 -0.04 2.79 2.94 4rubU1 ASN 8 HD21 -0.04 0.02 -0.08 -0.04 7.03 6.88 4rubU1 ASN 8 HD22 -0.06 -0.08 -0.09 -0.04 7.74 7.46 4rubU1 LYS 9 H -0.05 0.21 -0.41 -0.55 8.42 7.62 4rubU1 LYS 9 HA -0.02 0.26 0.66 -0.75 4.32 4.47 4rubU1 LYS 9 HB2 -0.13 0.03 -0.08 -0.04 1.87 1.65 4rubU1 LYS 9 HB3 -0.04 0.03 0.13 -0.04 1.79 1.86 4rubU1 LYS 9 HG2 -0.22 0.00 -0.41 -0.04 1.46 0.78 4rubU1 LYS 9 HG3 -0.56 0.01 -0.08 -0.04 1.46 0.78 4rubU1 LYS 9 HD2 -0.12 0.04 0.03 -0.04 1.69 1.60 4rubU1 LYS 9 HD3 -0.16 0.05 0.02 -0.04 1.68 1.54 4rubU1 LYS 9 HE2 -1.34 -0.01 0.01 -0.04 2.99 1.61 4rubU1 LYS 9 HE3 -0.18 0.02 0.00 -0.04 2.99 2.79 4rubU1 LYS 10 H 0.05 0.09 -0.15 -0.55 8.42 7.86 4rubU1 LYS 10 HA -0.18 -0.03 0.37 -0.75 4.32 3.73 4rubU1 LYS 10 HB2 0.21 0.02 0.08 -0.04 1.87 2.13 4rubU1 LYS 10 HB3 -0.82 0.08 0.02 -0.04 1.79 1.03 4rubU1 LYS 10 HG2 -0.15 -0.08 0.01 -0.04 1.46 1.20 4rubU1 LYS 10 HG3 -0.04 0.03 0.03 -0.04 1.46 1.45 4rubU1 LYS 10 HD2 -1.81 0.02 -0.01 -0.04 1.69 -0.16 4rubU1 LYS 10 HD3 -0.59 -0.02 0.00 -0.04 1.68 1.04 4rubU1 LYS 10 HE2 -0.11 0.01 0.01 -0.04 2.99 2.86 4rubU1 LYS 10 HE3 -0.29 -0.01 -0.01 -0.04 2.99 2.64 4rubU1 LYS 11 H -0.14 0.04 0.20 -0.55 8.42 7.96 4rubU1 LYS 11 HA 0.12 0.29 0.80 -0.75 4.32 4.77 4rubU1 LYS 11 HB2 0.15 -0.07 0.12 -0.04 1.87 2.02 4rubU1 LYS 11 HB3 0.25 -0.13 0.15 -0.04 1.79 2.02 4rubU1 LYS 11 HG2 0.06 0.12 0.04 -0.04 1.46 1.64 4rubU1 LYS 11 HG3 0.14 -0.07 -0.01 -0.04 1.46 1.48 4rubU1 LYS 11 HD2 -0.04 0.05 0.01 -0.04 1.69 1.67 4rubU1 LYS 11 HD3 0.00 0.12 -0.51 -0.04 1.68 1.25 4rubU1 LYS 11 HE2 -0.19 0.00 -0.01 -0.04 2.99 2.76 4rubU1 LYS 11 HE3 -1.80 -0.13 -0.01 -0.04 2.99 1.00 4rubU1 TYR 12 H 0.28 0.19 0.09 -0.55 8.29 8.30 4rubU1 TYR 12 HA 0.10 0.19 0.69 -0.75 4.56 4.79 4rubU1 TYR 12 HB2 0.16 -0.02 0.11 -0.04 3.06 3.26 4rubU1 TYR 12 HB3 0.12 -0.04 0.16 -0.04 2.98 3.17 4rubU1 TYR 12 HD2 0.14 -0.02 -0.04 -0.04 7.15 7.19 4rubU1 TYR 12 HE2 0.07 0.09 -0.02 -0.04 6.85 6.95 4rubU1 GLU 13 H 0.11 0.09 -0.03 -0.55 8.60 8.21 4rubU1 GLU 13 HA 0.05 0.03 0.28 -0.75 4.29 3.90 4rubU1 GLU 13 HB2 -0.00 0.18 -0.30 -0.04 2.09 1.92 4rubU1 GLU 13 HB3 -0.01 -0.25 0.23 -0.04 1.99 1.92 4rubU1 GLU 13 HG2 -0.05 0.01 -0.09 -0.04 2.34 2.16 4rubU1 GLU 13 HG3 -0.09 0.04 -0.04 -0.04 2.34 2.21 4rubU1 THR 14 H 0.04 0.14 0.19 -0.55 8.28 8.09 4rubU1 THR 14 HA 0.06 -0.10 0.48 -0.75 4.39 4.08 4rubU1 THR 14 HB 0.07 0.20 0.26 -0.04 4.32 4.80 4rubU1 THR 14 HG23 0.07 -0.02 0.01 -0.04 1.22 1.25 4rubU1 LEU 15 H 0.08 0.11 0.20 -0.55 8.37 8.22 4rubU1 LEU 15 HA 0.08 -0.01 0.43 -0.75 4.35 4.09 4rubU1 LEU 15 HB2 0.13 0.24 0.25 -0.04 1.64 2.21 4rubU1 LEU 15 HB3 0.06 -0.01 0.10 -0.04 1.64 1.75 4rubU1 LEU 15 HG 0.07 -0.03 -0.28 -0.04 1.64 1.36 4rubU1 LEU 15 HD13 -0.10 0.00 -0.03 -0.04 0.93 0.76 4rubU1 LEU 15 HD23 -0.01 -0.01 0.05 -0.04 0.89 0.89 4rubU1 SER 16 H 0.20 0.50 -0.57 -0.55 8.46 8.04 4rubU1 SER 16 HA 0.17 0.10 0.32 -0.75 4.49 4.33 4rubU1 SER 16 HB2 0.34 0.07 0.17 -0.04 3.95 4.49 4rubU1 SER 16 HB3 0.31 0.09 -0.06 -0.04 3.93 4.23 4rubU1 TYR 17 H 0.23 0.04 -0.95 -0.55 8.29 7.07 4rubU1 TYR 17 HA 0.13 0.22 0.80 -0.75 4.56 4.96 4rubU1 TYR 17 HB2 0.04 -0.11 -0.08 -0.04 3.06 2.87 4rubU1 TYR 17 HB3 0.03 -0.01 0.03 -0.04 2.98 2.99 4rubU1 TYR 17 HD2 0.02 -0.05 -0.15 -0.04 7.15 6.93 4rubU1 TYR 17 HE2 -0.09 -0.05 -0.02 -0.04 6.85 6.65 4rubU1 LEU 18 H 0.13 0.45 0.20 -0.55 8.37 8.60 4rubU1 LEU 18 HA 0.08 0.10 0.67 -0.75 4.35 4.44 4rubU1 LEU 18 HB2 0.05 0.09 0.05 -0.04 1.64 1.79 4rubU1 LEU 18 HB3 0.04 -0.01 0.14 -0.04 1.64 1.77 4rubU1 LEU 18 HG 0.08 -0.15 0.05 -0.04 1.64 1.59 4rubU1 LEU 18 HD13 0.02 -0.01 0.07 -0.04 0.93 0.96 4rubU1 LEU 18 HD23 0.04 0.01 -0.01 -0.04 0.89 0.88 4rubU1 PRO 19 HA 0.04 0.07 0.40 -0.51 4.44 4.43 4rubU1 PRO 19 HB2 0.02 0.04 -0.08 -0.04 2.28 2.22 4rubU1 PRO 19 HB3 0.02 0.01 0.07 -0.04 2.02 2.09 4rubU1 PRO 19 HG2 0.02 0.01 0.07 -0.04 2.03 2.09 4rubU1 PRO 19 HG3 0.04 0.07 0.07 -0.04 2.03 2.16 4rubU1 PRO 19 HD2 0.03 0.06 0.17 -0.04 3.68 3.91 4rubU1 PRO 19 HD3 0.05 0.15 0.23 -0.04 3.65 4.04 4rubU1 ASP 20 H 0.02 0.10 0.11 -0.55 8.40 8.08 4rubU1 ASP 20 HA 0.03 0.02 0.32 -0.75 4.63 4.24 4rubU1 ASP 20 HB2 0.00 -0.05 0.09 -0.04 2.71 2.71 4rubU1 ASP 20 HB3 0.00 0.05 -0.04 -0.04 2.70 2.67 4rubU1 LEU 21 H 0.03 0.13 0.11 -0.55 8.37 8.09 4rubU1 LEU 21 HA 0.00 0.03 0.54 -0.75 4.35 4.17 4rubU1 LEU 21 HB2 0.02 0.01 0.08 -0.04 1.64 1.71 4rubU1 LEU 21 HB3 -0.02 -0.09 -0.05 -0.04 1.64 1.44 4rubU1 LEU 21 HG 0.03 0.05 0.03 -0.04 1.64 1.70 4rubU1 LEU 21 HD13 -0.05 -0.00 -0.06 -0.04 0.93 0.77 4rubU1 LEU 21 HD23 -0.04 0.01 -0.05 -0.04 0.89 0.78 4rubU1 SER 22 H -0.00 0.11 0.25 -0.55 8.46 8.27 4rubU1 SER 22 HA 0.01 0.17 0.44 -0.75 4.49 4.36 4rubU1 SER 22 HB2 0.00 -0.05 0.17 -0.04 3.95 4.02 4rubU1 SER 22 HB3 0.00 0.19 0.16 -0.04 3.93 4.24 4rubU1 GLN 23 H 0.01 0.21 0.17 -0.55 8.47 8.31 4rubU1 GLN 23 HA 0.02 0.17 0.40 -0.75 4.36 4.20 4rubU1 GLN 23 HB2 0.02 0.08 0.15 -0.04 2.15 2.35 4rubU1 GLN 23 HB3 0.01 -0.01 0.07 -0.04 2.02 2.05 4rubU1 GLN 23 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.33 4rubU1 GLN 23 HG3 0.03 -0.01 0.09 -0.04 2.39 2.46 4rubU1 GLN 23 HE21 0.01 0.05 -0.01 -0.04 6.97 6.97 4rubU1 GLN 23 HE22 0.01 -0.03 -0.02 -0.04 7.69 7.61 4rubU1 GLU 24 H 0.00 0.07 -0.23 -0.55 8.60 7.90 4rubU1 GLU 24 HA 0.00 0.13 0.38 -0.75 4.29 4.05 4rubU1 GLU 24 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 4rubU1 GLU 24 HB3 -0.00 -0.05 0.09 -0.04 1.99 1.98 4rubU1 GLU 24 HG2 -0.00 0.04 -0.01 -0.04 2.34 2.33 4rubU1 GLU 24 HG3 -0.01 0.03 -0.12 -0.04 2.34 2.20 4rubU1 GLN 25 H -0.01 0.01 -0.20 -0.55 8.47 7.72 4rubU1 GLN 25 HA -0.04 0.05 0.28 -0.75 4.36 3.90 4rubU1 GLN 25 HB2 -0.02 -0.02 0.16 -0.04 2.15 2.23 4rubU1 GLN 25 HB3 -0.04 0.08 -0.03 -0.04 2.02 1.99 4rubU1 GLN 25 HG2 -0.03 0.04 0.06 -0.04 2.40 2.43 4rubU1 GLN 25 HG3 -0.01 -0.07 0.07 -0.04 2.39 2.34 4rubU1 GLN 25 HE21 -0.01 0.09 0.01 -0.04 6.97 7.02 4rubU1 GLN 25 HE22 -0.02 -0.02 0.02 -0.04 7.69 7.63 4rubU1 LEU 26 H -0.01 0.66 -0.34 -0.55 8.37 8.12 4rubU1 LEU 26 HA -0.12 0.03 0.45 -0.75 4.35 3.95 4rubU1 LEU 26 HB2 0.02 0.15 -0.07 -0.04 1.64 1.70 4rubU1 LEU 26 HB3 0.03 -0.02 0.10 -0.04 1.64 1.70 4rubU1 LEU 26 HG 0.16 -0.01 0.01 -0.04 1.64 1.76 4rubU1 LEU 26 HD13 0.11 0.02 -0.01 -0.04 0.93 1.01 4rubU1 LEU 26 HD23 0.11 -0.03 -0.19 -0.04 0.89 0.74 4rubU1 LEU 27 H -0.00 0.60 -0.30 -0.55 8.37 8.13 4rubU1 LEU 27 HA 0.03 -0.09 0.42 -0.75 4.35 3.96 4rubU1 LEU 27 HB2 0.01 0.36 0.29 -0.04 1.64 2.25 4rubU1 LEU 27 HB3 0.01 0.06 0.14 -0.04 1.64 1.81 4rubU1 LEU 27 HG 0.03 -0.09 0.03 -0.04 1.64 1.57 4rubU1 LEU 27 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 4rubU1 LEU 27 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 4rubU1 SER 28 H -0.03 0.38 -0.35 -0.55 8.46 7.91 4rubU1 SER 28 HA 0.00 0.01 0.48 -0.75 4.49 4.23 4rubU1 SER 28 HB2 -0.05 0.13 0.13 -0.04 3.95 4.12 4rubU1 SER 28 HB3 -0.06 -0.00 -0.02 -0.04 3.93 3.81 4rubU1 GLU 29 H -0.12 0.40 -0.26 -0.55 8.60 8.07 4rubU1 GLU 29 HA -0.07 0.02 0.45 -0.75 4.29 3.94 4rubU1 GLU 29 HB2 -0.46 0.29 0.26 -0.04 2.09 2.14 4rubU1 GLU 29 HB3 -0.82 -0.04 -0.01 -0.04 1.99 1.08 4rubU1 GLU 29 HG2 -0.81 0.04 0.02 -0.04 2.34 1.54 4rubU1 GLU 29 HG3 -0.86 -0.03 -0.02 -0.04 2.34 1.38 4rubU1 VAL 30 H 0.08 0.47 0.02 -0.55 8.24 8.26 4rubU1 VAL 30 HA 0.24 0.02 0.29 -0.75 4.13 3.92 4rubU1 VAL 30 HB 0.10 0.06 0.03 -0.04 2.12 2.27 4rubU1 VAL 30 HG13 0.11 0.00 -0.01 -0.04 0.97 1.03 4rubU1 VAL 30 HG23 0.25 0.04 -0.01 -0.04 0.95 1.19 4rubU1 GLU 31 H 0.06 0.35 -0.85 -0.55 8.60 7.62 4rubU1 GLU 31 HA 0.03 -0.05 0.52 -0.75 4.29 4.04 4rubU1 GLU 31 HB2 0.03 0.47 0.26 -0.04 2.09 2.81 4rubU1 GLU 31 HB3 0.04 0.03 0.09 -0.04 1.99 2.10 4rubU1 GLU 31 HG2 0.01 -0.03 0.06 -0.04 2.34 2.34 4rubU1 GLU 31 HG3 0.02 -0.12 0.03 -0.04 2.34 2.23 4rubU1 TYR 32 H 0.17 0.58 0.08 -0.55 8.29 8.57 4rubU1 TYR 32 HA -0.08 -0.01 0.37 -0.75 4.56 4.08 4rubU1 TYR 32 HB2 -0.02 0.05 0.16 -0.04 3.06 3.21 4rubU1 TYR 32 HB3 0.04 0.10 0.18 -0.04 2.98 3.25 4rubU1 TYR 32 HD2 0.11 -0.01 -0.09 -0.04 7.15 7.11 4rubU1 TYR 32 HE2 0.23 0.01 -0.05 -0.04 6.85 7.00 4rubU1 LEU 33 H 0.21 0.65 -0.20 -0.55 8.37 8.48 4rubU1 LEU 33 HA 0.21 -0.02 0.34 -0.75 4.35 4.12 4rubU1 LEU 33 HB2 0.47 -0.06 -0.09 -0.04 1.64 1.92 4rubU1 LEU 33 HB3 0.25 0.10 0.03 -0.04 1.64 1.98 4rubU1 LEU 33 HG 0.18 0.04 -0.07 -0.04 1.64 1.75 4rubU1 LEU 33 HD13 0.30 0.01 -0.51 -0.04 0.93 0.69 4rubU1 LEU 33 HD23 0.24 -0.02 -0.27 -0.04 0.89 0.79 4rubU1 LEU 34 H 0.00 0.49 -0.25 -0.55 8.37 8.06 4rubU1 LEU 34 HA -0.07 0.04 0.44 -0.75 4.35 4.01 4rubU1 LEU 34 HB2 -0.00 0.24 0.25 -0.04 1.64 2.08 4rubU1 LEU 34 HB3 -0.02 -0.05 0.05 -0.04 1.64 1.57 4rubU1 LEU 34 HG 0.05 -0.04 -0.00 -0.04 1.64 1.61 4rubU1 LEU 34 HD13 0.05 -0.00 -0.13 -0.04 0.93 0.81 4rubU1 LEU 34 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 4rubU1 LYS 35 H -0.17 0.67 -0.04 -0.55 8.42 8.33 4rubU1 LYS 35 HA -0.15 -0.05 0.34 -0.75 4.32 3.70 4rubU1 LYS 35 HB2 -0.15 0.07 0.14 -0.04 1.87 1.89 4rubU1 LYS 35 HB3 -0.41 0.17 0.08 -0.04 1.79 1.59 4rubU1 LYS 35 HG2 -0.10 -0.05 0.06 -0.04 1.46 1.33 4rubU1 LYS 35 HG3 -0.10 -0.06 0.01 -0.04 1.46 1.26 4rubU1 LYS 35 HD2 -0.21 0.08 -0.11 -0.04 1.69 1.40 4rubU1 LYS 35 HD3 -0.11 -0.06 0.02 -0.04 1.68 1.49 4rubU1 LYS 35 HE2 -0.10 -0.05 -0.03 -0.04 2.99 2.78 4rubU1 LYS 35 HE3 -0.12 -0.03 -0.04 -0.04 2.99 2.76 4rubU1 ASN 36 H -0.68 0.37 -0.74 -0.55 8.53 6.93 4rubU1 ASN 36 HA -0.52 0.08 0.78 -0.75 4.76 4.35 4rubU1 ASN 36 HB2 -2.24 0.24 0.15 -0.04 2.88 0.99 4rubU1 ASN 36 HB3 -2.31 -0.13 -0.01 -0.04 2.79 0.30 4rubU1 ASN 36 HD21 -1.57 -0.14 -0.04 -0.04 7.03 5.24 4rubU1 ASN 36 HD22 -1.69 0.47 0.01 -0.04 7.74 6.49 4rubU1 GLY 37 H -0.36 0.42 0.13 -0.55 8.43 8.07 4rubU1 GLY 37 HA2 -0.05 0.02 0.31 -0.51 4.01 3.77 4rubU1 GLY 37 HA3 -0.06 0.11 0.84 -0.51 4.01 4.38 4rubU1 TRP 38 H -0.27 0.28 0.03 -0.55 7.97 7.47 4rubU1 TRP 38 HA 0.05 0.26 0.50 -0.75 4.62 4.67 4rubU1 TRP 38 HB2 -0.00 -0.01 -0.10 -0.04 3.23 3.08 4rubU1 TRP 38 HB3 -0.01 -0.17 -0.37 -0.04 3.23 2.64 4rubU1 TRP 38 HD1 0.02 0.04 -0.45 -0.04 7.22 6.79 4rubU1 TRP 38 HE1 -0.01 0.00 -0.10 -0.04 10.20 10.06 4rubU1 TRP 38 HE3 0.03 -0.12 -0.09 -0.04 7.59 7.37 4rubU1 TRP 38 HZ2 -0.03 -0.00 -0.03 -0.04 7.44 7.34 4rubU1 TRP 38 HZ3 0.23 -0.04 -0.17 -0.04 7.13 7.10 4rubU1 TRP 38 HH2 0.10 -0.00 -0.05 -0.04 7.19 7.20 4rubU1 VAL 39 H 0.28 0.41 0.31 -0.55 8.24 8.69 4rubU1 VAL 39 HA 0.13 0.22 0.64 -0.75 4.13 4.36 4rubU1 VAL 39 HB 0.26 -0.13 0.15 -0.04 2.12 2.36 4rubU1 VAL 39 HG13 -0.31 0.04 -0.34 -0.04 0.97 0.31 4rubU1 VAL 39 HG23 0.25 0.02 0.07 -0.04 0.95 1.25 4rubU1 PRO 40 HA 0.02 0.27 0.65 -0.51 4.44 4.87 4rubU1 PRO 40 HB2 0.06 -0.04 -0.05 -0.04 2.28 2.22 4rubU1 PRO 40 HB3 0.08 0.00 0.05 -0.04 2.02 2.11 4rubU1 PRO 40 HG2 0.07 -0.04 0.03 -0.04 2.03 2.06 4rubU1 PRO 40 HG3 0.09 0.06 -0.00 -0.04 2.03 2.15 4rubU1 PRO 40 HD2 0.05 0.25 0.23 -0.04 3.68 4.17 4rubU1 PRO 40 HD3 0.09 0.33 0.30 -0.04 3.65 4.33 4rubU1 CYS 41 H -0.06 0.67 0.45 -0.55 8.50 9.00 4rubU1 CYS 41 HA 0.09 0.12 0.79 -0.75 4.58 4.83 4rubU1 CYS 41 HB2 0.39 -0.00 -0.11 -0.04 2.97 3.20 4rubU1 CYS 41 HB3 0.07 -0.04 -0.07 -0.04 2.97 2.89 4rubU1 LEU 42 H 0.20 0.30 0.19 -0.55 8.37 8.51 4rubU1 LEU 42 HA 0.11 0.36 1.20 -0.75 4.35 5.27 4rubU1 LEU 42 HB2 0.28 -0.01 0.05 -0.04 1.64 1.91 4rubU1 LEU 42 HB3 0.27 -0.00 -0.04 -0.04 1.64 1.82 4rubU1 LEU 42 HG 0.03 0.16 0.06 -0.04 1.64 1.85 4rubU1 LEU 42 HD13 0.06 -0.00 -0.14 -0.04 0.93 0.81 4rubU1 LEU 42 HD23 -0.19 -0.01 -0.16 -0.04 0.89 0.48 4rubU1 GLU 43 H 0.25 0.55 0.34 -0.55 8.60 9.19 4rubU1 GLU 43 HA 0.39 0.36 0.88 -0.75 4.29 5.18 4rubU1 GLU 43 HB2 0.43 -0.05 -0.17 -0.04 2.09 2.26 4rubU1 GLU 43 HB3 0.30 0.08 -0.32 -0.04 1.99 2.01 4rubU1 GLU 43 HG2 0.21 0.05 -0.34 -0.04 2.34 2.22 4rubU1 GLU 43 HG3 0.16 -0.11 -0.52 -0.04 2.34 1.84 4rubU1 PHE 44 H 0.10 0.60 0.30 -0.55 8.34 8.79 4rubU1 PHE 44 HA -0.07 0.43 0.98 -0.75 4.62 5.21 4rubU1 PHE 44 HB2 -0.12 0.07 0.06 -0.04 3.15 3.13 4rubU1 PHE 44 HB3 -0.04 -0.05 -0.10 -0.04 3.06 2.83 4rubU1 PHE 44 HD2 -0.02 -0.03 -0.16 -0.04 7.28 7.02 4rubU1 PHE 44 HE2 -0.42 0.09 -0.15 -0.04 7.38 6.87 4rubU1 PHE 44 HZ -0.11 -0.01 -0.04 -0.04 7.32 7.12 4rubU1 GLU 45 H -0.38 0.54 0.32 -0.55 8.60 8.52 4rubU1 GLU 45 HA -0.67 0.04 0.81 -0.75 4.29 3.72 4rubU1 GLU 45 HB2 -2.38 0.07 -0.08 -0.04 2.09 -0.35 4rubU1 GLU 45 HB3 -2.10 0.09 0.03 -0.04 1.99 -0.03 4rubU1 GLU 45 HG2 -0.61 0.37 -0.27 -0.04 2.34 1.78 4rubU1 GLU 45 HG3 -0.44 -0.12 -0.48 -0.04 2.34 1.27 4rubU1 THR 46 H -0.23 0.13 0.14 -0.55 8.28 7.76 4rubU1 THR 46 HA 0.07 0.35 0.84 -0.75 4.39 4.90 4rubU1 THR 46 HB 0.06 0.07 0.03 -0.04 4.32 4.44 4rubU1 THR 46 HG23 0.11 0.01 -0.15 -0.04 1.22 1.14 4rubU1 GLU 47 H -0.14 -0.07 -0.03 -0.55 8.60 7.81 4rubU1 GLU 47 HA -0.09 0.38 1.09 -0.75 4.29 4.92 4rubU1 GLU 47 HB2 -0.08 -0.05 -0.13 -0.04 2.09 1.79 4rubU1 GLU 47 HB3 -0.16 -0.01 -0.03 -0.04 1.99 1.75 4rubU1 GLU 47 HG2 -0.53 -0.00 -0.00 -0.04 2.34 1.77 4rubU1 GLU 47 HG3 -0.14 0.09 0.11 -0.04 2.34 2.36 4rubU1 HIS 48 H -0.13 0.04 -0.07 -0.55 8.41 7.70 4rubU1 HIS 48 HA -0.09 0.25 1.01 -0.75 4.63 5.04 4rubU1 HIS 48 HB2 0.17 -0.02 0.14 -0.04 3.26 3.51 4rubU1 HIS 48 HB3 0.13 0.18 0.08 -0.04 3.20 3.54 4rubU1 HIS 48 HD2 0.05 -0.05 -0.09 -0.04 6.97 6.83 4rubU1 HIS 48 HE1 -0.24 0.00 -0.02 -0.04 7.75 7.45 4rubU1 GLY 49 H -0.37 0.25 -0.21 -0.55 8.43 7.55 4rubU1 GLY 49 HA2 -1.58 0.06 0.32 -0.51 4.01 2.30 4rubU1 GLY 49 HA3 -1.88 0.08 0.22 -0.51 4.01 1.91 4rubU1 PHE 50 H 0.00 0.06 -0.42 -0.55 8.34 7.43 4rubU1 PHE 50 HA -0.07 0.22 0.78 -0.75 4.62 4.79 4rubU1 PHE 50 HB2 -0.04 0.00 -0.05 -0.04 3.15 3.02 4rubU1 PHE 50 HB3 -0.09 -0.04 0.09 -0.04 3.06 2.99 4rubU1 PHE 50 HD2 -0.17 -0.03 -0.05 -0.04 7.28 6.98 4rubU1 PHE 50 HE2 -0.42 0.14 -0.06 -0.04 7.38 6.99 4rubU1 PHE 50 HZ 0.06 0.01 -0.07 -0.04 7.32 7.28 4rubU1 VAL 51 H 0.09 0.08 0.09 -0.55 8.24 7.95 4rubU1 VAL 51 HA 0.11 0.03 0.42 -0.75 4.13 3.95 4rubU1 VAL 51 HB 0.00 0.12 0.04 -0.04 2.12 2.24 4rubU1 VAL 51 HG13 -0.15 -0.03 -0.19 -0.04 0.97 0.55 4rubU1 VAL 51 HG23 -0.10 -0.03 -0.05 -0.04 0.95 0.73 4rubU1 TYR 52 H -0.03 1.11 0.41 -0.55 8.29 9.22 4rubU1 TYR 52 HA 0.08 0.18 0.69 -0.75 4.56 4.75 4rubU1 TYR 52 HB2 0.05 -0.16 0.15 -0.04 3.06 3.05 4rubU1 TYR 52 HB3 0.07 0.21 -0.11 -0.04 2.98 3.11 4rubU1 TYR 52 HD2 0.01 0.12 -0.04 -0.04 7.15 7.20 4rubU1 TYR 52 HE2 -0.17 0.01 -0.02 -0.04 6.85 6.63 4rubU1 ARG 53 H 0.26 0.21 0.04 -0.55 8.46 8.42 4rubU1 ARG 53 HA 0.07 -0.02 0.83 -0.75 4.34 4.47 4rubU1 ARG 53 HB2 0.09 -0.02 0.20 -0.04 1.90 2.13 4rubU1 ARG 53 HB3 0.06 0.24 0.20 -0.04 1.80 2.26 4rubU1 ARG 53 HG2 0.02 0.08 0.20 -0.04 1.67 1.93 4rubU1 ARG 53 HG3 0.19 -0.08 -0.33 -0.04 1.67 1.41 4rubU1 ARG 53 HD2 0.05 -0.05 0.00 -0.04 3.22 3.18 4rubU1 ARG 53 HD3 0.01 -0.05 0.08 -0.04 3.22 3.21 4rubU1 GLU 54 H 0.13 0.03 0.06 -0.55 8.60 8.27 4rubU1 GLU 54 HA 0.11 0.22 0.66 -0.75 4.29 4.53 4rubU1 GLU 54 HB2 0.45 -0.04 0.09 -0.04 2.09 2.55 4rubU1 GLU 54 HB3 0.23 -0.06 0.14 -0.04 1.99 2.27 4rubU1 GLU 54 HG2 0.10 0.05 0.04 -0.04 2.34 2.49 4rubU1 GLU 54 HG3 0.12 0.02 0.01 -0.04 2.34 2.45 4rubU1 ASN 55 H 0.10 0.02 0.08 -0.55 8.53 8.18 4rubU1 ASN 55 HA -0.01 0.18 0.56 -0.75 4.76 4.74 4rubU1 ASN 55 HB2 0.15 -0.05 0.03 -0.04 2.88 2.96 4rubU1 ASN 55 HB3 -0.05 0.04 0.01 -0.04 2.79 2.75 4rubU1 ASN 55 HD21 0.08 0.03 0.02 -0.04 7.03 7.12 4rubU1 ASN 55 HD22 0.10 -0.03 0.04 -0.04 7.74 7.82 4rubU1 ASN 56 H -0.07 0.20 -0.36 -0.55 8.53 7.76 4rubU1 ASN 56 HA -0.22 0.10 0.39 -0.75 4.76 4.28 4rubU1 ASN 56 HB2 -0.85 0.13 -0.35 -0.04 2.88 1.77 4rubU1 ASN 56 HB3 -1.97 -0.03 -0.21 -0.04 2.79 0.53 4rubU1 ASN 56 HD21 -0.19 0.00 0.07 -0.04 7.03 6.86 4rubU1 ASN 56 HD22 -0.27 0.17 0.15 -0.04 7.74 7.75 4rubU1 LYS 57 H -0.14 0.08 0.11 -0.55 8.42 7.91 4rubU1 LYS 57 HA -0.06 0.31 0.96 -0.75 4.32 4.77 4rubU1 LYS 57 HB2 -0.05 -0.05 0.01 -0.04 1.87 1.73 4rubU1 LYS 57 HB3 -0.05 -0.00 0.20 -0.04 1.79 1.90 4rubU1 LYS 57 HG2 -0.01 0.04 0.07 -0.04 1.46 1.52 4rubU1 LYS 57 HG3 -0.02 0.01 -0.48 -0.04 1.46 0.92 4rubU1 LYS 57 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 4rubU1 LYS 57 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 4rubU1 LYS 57 HE2 0.02 -0.06 0.00 -0.04 2.99 2.91 4rubU1 LYS 57 HE3 0.03 0.01 0.04 -0.04 2.99 3.02 4rubU1 SER 58 H -0.15 -0.04 0.03 -0.55 8.46 7.75 4rubU1 SER 58 HA -0.06 0.09 0.48 -0.75 4.49 4.25 4rubU1 SER 58 HB2 -0.05 0.05 0.15 -0.04 3.95 4.06 4rubU1 SER 58 HB3 -0.09 -0.08 0.13 -0.04 3.93 3.85 4rubU1 PRO 59 HA -0.06 0.05 0.46 -0.51 4.44 4.38 4rubU1 PRO 59 HB2 -0.02 0.02 0.02 -0.04 2.28 2.26 4rubU1 PRO 59 HB3 -0.02 0.02 0.12 -0.04 2.02 2.11 4rubU1 PRO 59 HG2 -0.02 0.03 0.09 -0.04 2.03 2.09 4rubU1 PRO 59 HG3 -0.02 0.06 0.11 -0.04 2.03 2.13 4rubU1 PRO 59 HD2 -0.03 0.09 0.19 -0.04 3.68 3.90 4rubU1 PRO 59 HD3 -0.04 0.10 0.24 -0.04 3.65 3.91 4rubU1 GLY 60 H -0.06 0.12 0.12 -0.55 8.43 8.06 4rubU1 GLY 60 HA2 0.05 0.01 0.27 -0.51 4.01 3.83 4rubU1 GLY 60 HA3 0.00 0.06 0.28 -0.51 4.01 3.85 4rubU1 TYR 61 H -0.14 0.50 -0.53 -0.55 8.29 7.57 4rubU1 TYR 61 HA -0.12 0.09 0.81 -0.75 4.56 4.59 4rubU1 TYR 61 HB2 -0.11 0.01 -0.14 -0.04 3.06 2.78 4rubU1 TYR 61 HB3 -0.18 0.01 -0.16 -0.04 2.98 2.61 4rubU1 TYR 61 HD2 -0.11 0.11 -0.33 -0.04 7.15 6.78 4rubU1 TYR 61 HE2 -0.07 -0.11 -0.12 -0.04 6.85 6.50 4rubU1 TYR 62 H -0.57 0.31 0.14 -0.55 8.29 7.63 4rubU1 TYR 62 HA -0.11 0.21 0.76 -0.75 4.56 4.67 4rubU1 TYR 62 HB2 -0.22 -0.08 -0.01 -0.04 3.06 2.70 4rubU1 TYR 62 HB3 -0.16 0.10 0.01 -0.04 2.98 2.90 4rubU1 TYR 62 HD2 -0.08 0.05 -0.17 -0.04 7.15 6.91 4rubU1 TYR 62 HE2 -0.03 -0.04 -0.09 -0.04 6.85 6.65 4rubU1 ASP 63 H -0.18 0.53 0.22 -0.55 8.40 8.42 4rubU1 ASP 63 HA -0.41 0.12 0.68 -0.75 4.63 4.27 4rubU1 ASP 63 HB2 -1.11 -0.09 -0.08 -0.04 2.71 1.39 4rubU1 ASP 63 HB3 -0.85 0.05 0.10 -0.04 2.70 1.96 4rubU1 GLY 64 H -0.30 0.12 0.14 -0.55 8.43 7.84 4rubU1 GLY 64 HA2 0.12 0.09 0.28 -0.51 4.01 4.00 4rubU1 GLY 64 HA3 0.01 0.17 0.73 -0.51 4.01 4.42 4rubU1 ARG 65 H -0.18 0.04 -0.11 -0.55 8.46 7.66 4rubU1 ARG 65 HA -0.21 0.17 0.55 -0.75 4.34 4.09 4rubU1 ARG 65 HB2 -0.40 -0.06 0.06 -0.04 1.90 1.45 4rubU1 ARG 65 HB3 -0.38 0.01 -0.16 -0.04 1.80 1.22 4rubU1 ARG 65 HG2 -0.24 -0.00 -0.05 -0.04 1.67 1.34 4rubU1 ARG 65 HG3 -0.20 -0.01 -0.15 -0.04 1.67 1.26 4rubU1 ARG 65 HD2 -0.21 0.18 -0.02 -0.04 3.22 3.13 4rubU1 ARG 65 HD3 -0.35 -0.06 0.01 -0.04 3.22 2.79 4rubU1 TYR 66 H -0.08 -0.05 0.05 -0.55 8.29 7.66 4rubU1 TYR 66 HA 0.02 0.06 0.53 -0.75 4.56 4.42 4rubU1 TYR 66 HB2 0.01 -0.11 0.09 -0.04 3.06 3.01 4rubU1 TYR 66 HB3 0.04 0.09 -0.05 -0.04 2.98 3.02 4rubU1 TYR 66 HD2 -0.01 0.00 0.05 -0.04 7.15 7.15 4rubU1 TYR 66 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 4rubU1 TRP 67 H 0.36 0.20 0.14 -0.55 7.97 8.12 4rubU1 TRP 67 HA -0.05 0.06 0.52 -0.75 4.62 4.40 4rubU1 TRP 67 HB2 0.01 -0.03 -0.13 -0.04 3.23 3.04 4rubU1 TRP 67 HB3 -0.04 0.07 -0.20 -0.04 3.23 3.02 4rubU1 TRP 67 HD1 -0.04 0.26 -0.41 -0.04 7.22 6.99 4rubU1 TRP 67 HE1 -0.19 0.20 -0.13 -0.04 10.20 10.05 4rubU1 TRP 67 HE3 0.03 0.01 -0.43 -0.04 7.59 7.16 4rubU1 TRP 67 HZ2 -0.56 0.16 -0.02 -0.04 7.44 6.98 4rubU1 TRP 67 HZ3 0.11 -0.06 -0.37 -0.04 7.13 6.77 4rubU1 TRP 67 HH2 -0.01 -0.01 -0.10 -0.04 7.19 7.03 4rubU1 THR 68 H -0.31 0.47 0.28 -0.55 8.28 8.17 4rubU1 THR 68 HA -0.06 0.05 0.65 -0.75 4.39 4.28 4rubU1 THR 68 HB -1.25 0.01 0.08 -0.04 4.32 3.11 4rubU1 THR 68 HG23 -0.02 0.11 -0.01 -0.04 1.22 1.26 4rubU1 MET 69 H 0.05 0.08 0.21 -0.55 8.47 8.27 4rubU1 MET 69 HA 0.22 0.15 0.49 -0.75 4.52 4.63 4rubU1 MET 69 HB2 0.09 -0.06 0.13 -0.04 2.15 2.27 4rubU1 MET 69 HB3 0.08 0.01 0.05 -0.04 2.03 2.13 4rubU1 MET 69 HG2 0.10 0.22 -0.41 -0.04 2.63 2.50 4rubU1 MET 69 HG3 0.18 0.07 0.02 -0.04 2.56 2.78 4rubU1 MET 69 HE3 0.03 0.03 0.07 -0.04 2.10 2.19 4rubU1 TRP 70 H 0.43 0.80 0.20 -0.55 7.97 8.85 4rubU1 TRP 70 HA 0.25 0.08 0.66 -0.75 4.62 4.86 4rubU1 TRP 70 HB2 0.20 -0.00 -0.12 -0.04 3.23 3.28 4rubU1 TRP 70 HB3 0.13 -0.07 -0.03 -0.04 3.23 3.22 4rubU1 TRP 70 HD1 0.02 -0.05 -0.13 -0.04 7.22 7.02 4rubU1 TRP 70 HE1 -0.02 -0.05 -0.08 -0.04 10.20 10.01 4rubU1 TRP 70 HE3 -0.79 -0.00 -0.03 -0.04 7.59 6.72 4rubU1 TRP 70 HZ2 -0.06 -0.03 -0.12 -0.04 7.44 7.20 4rubU1 TRP 70 HZ3 -0.13 0.00 -0.03 -0.04 7.13 6.92 4rubU1 TRP 70 HH2 -0.08 0.06 -0.06 -0.04 7.19 7.07 4rubU1 LYS 71 H -0.43 0.14 0.01 -0.55 8.42 7.59 4rubU1 LYS 71 HA -0.31 0.00 0.30 -0.75 4.32 3.56 4rubU1 LYS 71 HB2 -0.16 0.15 0.10 -0.04 1.87 1.92 4rubU1 LYS 71 HB3 -0.16 -0.03 0.14 -0.04 1.79 1.70 4rubU1 LYS 71 HG2 -0.57 0.00 0.01 -0.04 1.46 0.87 4rubU1 LYS 71 HG3 -1.61 -0.06 -0.16 -0.04 1.46 -0.41 4rubU1 LYS 71 HD2 0.06 0.01 -0.06 -0.04 1.69 1.66 4rubU1 LYS 71 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.52 4rubU1 LYS 71 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.78 4rubU1 LYS 71 HE3 -0.61 0.02 -0.05 -0.04 2.99 2.30 4rubU1 LEU 72 H -0.02 0.14 0.22 -0.55 8.37 8.16 4rubU1 LEU 72 HA 0.03 0.18 0.77 -0.75 4.35 4.58 4rubU1 LEU 72 HB2 0.04 -0.10 0.01 -0.04 1.64 1.54 4rubU1 LEU 72 HB3 0.09 0.19 0.06 -0.04 1.64 1.93 4rubU1 LEU 72 HG 0.08 0.01 0.12 -0.04 1.64 1.81 4rubU1 LEU 72 HD13 0.01 0.05 -0.04 -0.04 0.93 0.91 4rubU1 LEU 72 HD23 0.08 -0.02 0.00 -0.04 0.89 0.92 4rubU1 PRO 73 HA 0.01 0.06 0.59 -0.51 4.44 4.58 4rubU1 PRO 73 HB2 -0.50 0.03 -0.02 -0.04 2.28 1.75 4rubU1 PRO 73 HB3 0.08 0.00 0.06 -0.04 2.02 2.13 4rubU1 PRO 73 HG2 -0.69 0.00 0.12 -0.04 2.03 1.42 4rubU1 PRO 73 HG3 -0.20 0.04 0.08 -0.04 2.03 1.91 4rubU1 PRO 73 HD2 0.07 0.08 0.24 -0.04 3.68 4.02 4rubU1 PRO 73 HD3 0.02 0.15 0.18 -0.04 3.65 3.96 4rubU1 MET 74 H -0.01 0.43 0.27 -0.55 8.47 8.61 4rubU1 MET 74 HA 0.04 0.09 0.75 -0.75 4.52 4.65 4rubU1 MET 74 HB2 0.07 -0.04 0.12 -0.04 2.15 2.26 4rubU1 MET 74 HB3 0.07 0.03 0.10 -0.04 2.03 2.19 4rubU1 MET 74 HG2 0.05 0.21 0.21 -0.04 2.63 3.07 4rubU1 MET 74 HG3 0.07 -0.12 0.10 -0.04 2.56 2.56 4rubU1 MET 74 HE3 0.09 -0.02 -0.05 -0.04 2.10 2.08 4rubU1 PHE 75 H 0.09 0.30 0.13 -0.55 8.34 8.30 4rubU1 PHE 75 HA 0.08 0.04 0.36 -0.75 4.62 4.35 4rubU1 PHE 75 HB2 0.04 0.00 0.04 -0.04 3.15 3.19 4rubU1 PHE 75 HB3 0.04 -0.02 0.04 -0.04 3.06 3.09 4rubU1 PHE 75 HD2 0.04 0.01 0.07 -0.04 7.28 7.36 4rubU1 PHE 75 HE2 -0.00 -0.01 0.04 -0.04 7.38 7.36 4rubU1 PHE 75 HZ -0.06 -0.01 0.02 -0.04 7.32 7.22 4rubU1 GLY 76 H 0.22 0.14 0.14 -0.55 8.43 8.38 4rubU1 GLY 76 HA2 0.10 0.05 0.35 -0.51 4.01 3.99 4rubU1 GLY 76 HA3 0.11 0.03 0.30 -0.51 4.01 3.94 4rubU1 CYS 77 H 0.10 0.37 -0.67 -0.55 8.50 7.75 4rubU1 CYS 77 HA 0.06 -0.02 0.49 -0.75 4.58 4.35 4rubU1 CYS 77 HB2 0.07 -0.03 0.07 -0.04 2.97 3.04 4rubU1 CYS 77 HB3 0.07 0.37 0.08 -0.04 2.97 3.45 4rubU1 THR 78 H 0.04 -0.06 0.23 -0.55 8.28 7.93 4rubU1 THR 78 HA 0.03 0.29 0.72 -0.75 4.39 4.68 4rubU1 THR 78 HB 0.01 -0.05 0.15 -0.04 4.32 4.39 4rubU1 THR 78 HG23 0.02 0.05 0.00 -0.04 1.22 1.25 4rubU1 ASP 79 H 0.04 -0.02 0.13 -0.55 8.40 8.00 4rubU1 ASP 79 HA 0.03 0.30 1.07 -0.75 4.63 5.27 4rubU1 ASP 79 HB2 0.03 0.12 0.07 -0.04 2.71 2.89 4rubU1 ASP 79 HB3 0.03 -0.00 0.22 -0.04 2.70 2.91 4rubU1 ALA 80 H 0.03 0.43 0.04 -0.55 8.40 8.35 4rubU1 ALA 80 HA 0.05 0.11 0.20 -0.75 4.34 3.95 4rubU1 ALA 80 HB3 0.04 0.04 0.01 -0.04 1.41 1.46 4rubU1 THR 81 H 0.03 0.08 -0.39 -0.55 8.28 7.45 4rubU1 THR 81 HA 0.03 0.06 0.40 -0.75 4.39 4.12 4rubU1 THR 81 HB 0.02 0.05 -0.02 -0.04 4.32 4.33 4rubU1 THR 81 HG23 0.02 0.01 0.01 -0.04 1.22 1.22 4rubU1 GLN 82 H 0.04 0.32 -0.17 -0.55 8.47 8.11 4rubU1 GLN 82 HA 0.04 0.03 0.49 -0.75 4.36 4.17 4rubU1 GLN 82 HB2 0.04 0.02 0.12 -0.04 2.15 2.29 4rubU1 GLN 82 HB3 0.04 -0.07 0.21 -0.04 2.02 2.15 4rubU1 GLN 82 HG2 0.06 0.06 -0.04 -0.04 2.40 2.44 4rubU1 GLN 82 HG3 0.06 0.03 0.02 -0.04 2.39 2.45 4rubU1 GLN 82 HE21 0.06 -0.10 0.12 -0.04 6.97 7.00 4rubU1 GLN 82 HE22 0.06 0.09 0.03 -0.04 7.69 7.83 4rubU1 VAL 83 H 0.06 0.36 -0.12 -0.55 8.24 7.99 4rubU1 VAL 83 HA 0.07 0.03 0.33 -0.75 4.13 3.81 4rubU1 VAL 83 HB 0.08 0.00 0.04 -0.04 2.12 2.20 4rubU1 VAL 83 HG13 0.07 0.03 -0.01 -0.04 0.97 1.01 4rubU1 VAL 83 HG23 0.09 0.00 -0.14 -0.04 0.95 0.86 4rubU1 LEU 84 H 0.05 0.37 -0.35 -0.55 8.37 7.89 4rubU1 LEU 84 HA 0.04 0.03 0.37 -0.75 4.35 4.05 4rubU1 LEU 84 HB2 0.05 0.05 0.07 -0.04 1.64 1.77 4rubU1 LEU 84 HB3 0.03 0.06 0.06 -0.04 1.64 1.74 4rubU1 LEU 84 HG 0.06 -0.00 0.02 -0.04 1.64 1.67 4rubU1 LEU 84 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 4rubU1 LEU 84 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 4rubU1 ALA 85 H 0.03 0.46 -0.25 -0.55 8.40 8.09 4rubU1 ALA 85 HA 0.00 -0.02 0.35 -0.75 4.34 3.92 4rubU1 ALA 85 HB3 0.03 0.11 0.18 -0.04 1.41 1.69 4rubU1 GLU 86 H 0.04 0.47 -0.12 -0.55 8.60 8.44 4rubU1 GLU 86 HA 0.06 -0.02 0.37 -0.75 4.29 3.94 4rubU1 GLU 86 HB2 0.05 0.36 0.20 -0.04 2.09 2.66 4rubU1 GLU 86 HB3 0.06 -0.03 -0.04 -0.04 1.99 1.94 4rubU1 GLU 86 HG2 0.11 0.08 0.04 -0.04 2.34 2.53 4rubU1 GLU 86 HG3 0.18 -0.02 -0.00 -0.04 2.34 2.46 4rubU1 VAL 87 H -0.05 0.48 -0.27 -0.55 8.24 7.84 4rubU1 VAL 87 HA -0.25 -0.03 0.27 -0.75 4.13 3.38 4rubU1 VAL 87 HB -0.04 0.24 0.15 -0.04 2.12 2.43 4rubU1 VAL 87 HG13 -0.05 -0.02 -0.17 -0.04 0.97 0.69 4rubU1 VAL 87 HG23 0.01 0.01 0.04 -0.04 0.95 0.97 4rubU1 GLY 88 H -0.09 0.49 -0.13 -0.55 8.43 8.15 4rubU1 GLY 88 HA2 -0.13 -0.03 0.39 -0.51 4.01 3.74 4rubU1 GLY 88 HA3 -0.08 -0.00 0.33 -0.51 4.01 3.75 4rubU1 GLU 89 H -0.11 0.79 0.00 -0.55 8.60 8.73 4rubU1 GLU 89 HA -0.07 -0.07 0.34 -0.75 4.29 3.73 4rubU1 GLU 89 HB2 0.02 -0.11 0.01 -0.04 2.09 1.97 4rubU1 GLU 89 HB3 -0.05 0.15 0.24 -0.04 1.99 2.28 4rubU1 GLU 89 HG2 0.31 -0.10 -0.02 -0.04 2.34 2.49 4rubU1 GLU 89 HG3 0.33 0.07 -0.18 -0.04 2.34 2.52 4rubU1 ALA 90 H -0.58 0.54 -0.20 -0.55 8.40 7.61 4rubU1 ALA 90 HA -0.90 0.09 0.53 -0.75 4.34 3.31 4rubU1 ALA 90 HB3 -1.49 -0.04 -0.00 -0.04 1.41 -0.16 4rubU1 LYS 91 H -0.45 0.48 -0.07 -0.55 8.42 7.83 4rubU1 LYS 91 HA -0.56 0.11 0.14 -0.75 4.32 3.26 4rubU1 LYS 91 HB2 -0.44 -0.08 0.03 -0.04 1.87 1.34 4rubU1 LYS 91 HB3 -1.53 0.02 0.02 -0.04 1.79 0.25 4rubU1 LYS 91 HG2 -0.36 0.26 0.28 -0.04 1.46 1.60 4rubU1 LYS 91 HG3 -0.22 -0.06 0.06 -0.04 1.46 1.21 4rubU1 LYS 91 HD2 -0.41 0.01 -0.03 -0.04 1.69 1.22 4rubU1 LYS 91 HD3 -0.19 -0.01 -0.24 -0.04 1.68 1.20 4rubU1 LYS 91 HE2 0.10 -0.01 -0.02 -0.04 2.99 3.02 4rubU1 LYS 91 HE3 -0.03 -0.07 -0.00 -0.04 2.99 2.84 4rubU1 LYS 92 H -0.26 0.42 -0.55 -0.55 8.42 7.47 4rubU1 LYS 92 HA -0.12 -0.06 0.41 -0.75 4.32 3.80 4rubU1 LYS 92 HB2 -0.10 -0.10 0.06 -0.04 1.87 1.69 4rubU1 LYS 92 HB3 -0.13 0.44 0.22 -0.04 1.79 2.28 4rubU1 LYS 92 HG2 -0.09 -0.02 -0.17 -0.04 1.46 1.14 4rubU1 LYS 92 HG3 -0.06 -0.10 -0.00 -0.04 1.46 1.26 4rubU1 LYS 92 HD2 -0.02 -0.10 -0.03 -0.04 1.69 1.50 4rubU1 LYS 92 HD3 -0.03 -0.00 0.03 -0.04 1.68 1.63 4rubU1 LYS 92 HE2 -0.04 -0.04 -0.19 -0.04 2.99 2.69 4rubU1 LYS 92 HE3 0.02 -0.10 -0.05 -0.04 2.99 2.83 4rubU1 ALA 93 H -0.16 0.06 0.06 -0.55 8.40 7.82 4rubU1 ALA 93 HA -0.29 -0.09 0.38 -0.75 4.34 3.59 4rubU1 ALA 93 HB3 -0.25 0.07 0.18 -0.04 1.41 1.37 4rubU1 TYR 94 H -0.22 0.84 -0.65 -0.55 8.29 7.71 4rubU1 TYR 94 HA -0.05 0.13 0.88 -0.75 4.56 4.76 4rubU1 TYR 94 HB2 -0.24 0.08 0.05 -0.04 3.06 2.91 4rubU1 TYR 94 HB3 0.03 -0.15 0.06 -0.04 2.98 2.88 4rubU1 TYR 94 HD2 -0.14 0.02 -0.03 -0.04 7.15 6.96 4rubU1 TYR 94 HE2 0.14 -0.04 -0.03 -0.04 6.85 6.89 4rubU1 PRO 95 HA -0.02 0.14 0.53 -0.51 4.44 4.58 4rubU1 PRO 95 HB2 -0.01 -0.04 0.01 -0.04 2.28 2.20 4rubU1 PRO 95 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.06 4rubU1 PRO 95 HG2 -0.06 -0.04 0.04 -0.04 2.03 1.93 4rubU1 PRO 95 HG3 -0.09 0.28 0.14 -0.04 2.03 2.32 4rubU1 PRO 95 HD2 -0.04 0.05 0.02 -0.04 3.68 3.66 4rubU1 PRO 95 HD3 -0.16 -0.01 -1.27 -0.04 3.65 2.17 4rubU1 GLN 96 H 0.05 0.08 -0.25 -0.55 8.47 7.81 4rubU1 GLN 96 HA -0.05 0.15 0.82 -0.75 4.36 4.53 4rubU1 GLN 96 HB2 -0.00 0.05 0.11 -0.04 2.15 2.27 4rubU1 GLN 96 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 4rubU1 GLN 96 HG2 0.04 0.01 0.03 -0.04 2.40 2.44 4rubU1 GLN 96 HG3 0.02 -0.04 0.02 -0.04 2.39 2.36 4rubU1 GLN 96 HE21 0.27 0.04 0.03 -0.04 6.97 7.27 4rubU1 GLN 96 HE22 0.11 -0.01 0.01 -0.04 7.69 7.76 4rubU1 ALA 97 H 0.08 0.40 -0.52 -0.55 8.40 7.81 4rubU1 ALA 97 HA 0.06 0.03 0.44 -0.75 4.34 4.12 4rubU1 ALA 97 HB3 0.15 0.01 -0.06 -0.04 1.41 1.46 4rubU1 TRP 98 H 0.16 0.40 0.35 -0.55 7.97 8.33 4rubU1 TRP 98 HA 0.01 0.19 0.87 -0.75 4.62 4.94 4rubU1 TRP 98 HB2 -0.57 -0.05 0.21 -0.04 3.23 2.78 4rubU1 TRP 98 HB3 0.20 -0.02 0.02 -0.04 3.23 3.39 4rubU1 TRP 98 HD1 -0.07 -0.04 0.06 -0.04 7.22 7.13 4rubU1 TRP 98 HE1 0.09 -0.01 0.00 -0.04 10.20 10.25 4rubU1 TRP 98 HE3 -0.34 0.27 0.09 -0.04 7.59 7.58 4rubU1 TRP 98 HZ2 -1.55 0.01 -0.05 -0.04 7.44 5.81 4rubU1 TRP 98 HZ3 -0.23 -0.05 -0.20 -0.04 7.13 6.61 4rubU1 TRP 98 HH2 -0.36 -0.01 -0.07 -0.04 7.19 6.72 4rubU1 ILE 99 H 0.37 0.71 0.32 -0.55 8.25 9.10 4rubU1 ILE 99 HA 0.26 0.24 1.10 -0.75 4.18 5.03 4rubU1 ILE 99 HB 0.06 -0.02 -0.09 -0.04 1.89 1.80 4rubU1 ILE 99 HG12 -0.00 -0.01 -0.30 -0.04 1.49 1.14 4rubU1 ILE 99 HG13 0.09 0.04 -0.68 -0.04 1.21 0.62 4rubU1 ILE 99 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.76 4rubU1 ILE 99 HD13 -0.58 0.02 -0.25 -0.04 0.88 0.04 4rubU1 ARG 100 H 0.29 0.63 0.40 -0.55 8.46 9.22 4rubU1 ARG 100 HA 0.06 -0.03 0.91 -0.75 4.34 4.53 4rubU1 ARG 100 HB2 0.26 0.02 -0.15 -0.04 1.90 1.99 4rubU1 ARG 100 HB3 0.55 0.17 -0.00 -0.04 1.80 2.47 4rubU1 ARG 100 HG2 -0.06 -0.00 -0.42 -0.04 1.67 1.14 4rubU1 ARG 100 HG3 -0.14 -0.02 -0.16 -0.04 1.67 1.31 4rubU1 ARG 100 HD2 0.10 -0.01 -0.18 -0.04 3.22 3.09 4rubU1 ARG 100 HD3 -0.18 -0.04 -0.20 -0.04 3.22 2.76 4rubU1 ILE 101 H -0.35 0.64 0.37 -0.55 8.25 8.35 4rubU1 ILE 101 HA -0.13 0.33 1.09 -0.75 4.18 4.72 4rubU1 ILE 101 HB -1.04 0.04 0.15 -0.04 1.89 1.00 4rubU1 ILE 101 HG12 -0.04 0.10 -0.04 -0.04 1.49 1.47 4rubU1 ILE 101 HG13 -0.04 -0.05 -0.16 -0.04 1.21 0.93 4rubU1 ILE 101 HG23 -0.08 -0.02 -0.14 -0.04 0.93 0.65 4rubU1 ILE 101 HD13 0.15 -0.01 -0.09 -0.04 0.88 0.89 4rubU1 ILE 102 H -0.16 0.61 0.36 -0.55 8.25 8.51 4rubU1 ILE 102 HA -0.25 0.27 0.98 -0.75 4.18 4.42 4rubU1 ILE 102 HB -0.37 -0.00 0.06 -0.04 1.89 1.53 4rubU1 ILE 102 HG12 -0.21 0.05 -0.02 -0.04 1.49 1.26 4rubU1 ILE 102 HG13 -0.81 -0.04 -0.37 -0.04 1.21 -0.05 4rubU1 ILE 102 HG23 -0.17 -0.00 -0.23 -0.04 0.93 0.48 4rubU1 ILE 102 HD13 -0.04 0.00 -0.19 -0.04 0.88 0.62 4rubU1 GLY 103 H -0.29 0.49 0.26 -0.55 8.43 8.34 4rubU1 GLY 103 HA2 -0.14 0.36 0.97 -0.51 4.01 4.68 4rubU1 GLY 103 HA3 0.03 0.01 0.15 -0.51 4.01 3.68 4rubU1 PHE 104 H -0.23 0.71 0.23 -0.55 8.34 8.50 4rubU1 PHE 104 HA -0.10 0.11 0.63 -0.75 4.62 4.50 4rubU1 PHE 104 HB2 0.02 -0.02 0.17 -0.04 3.15 3.27 4rubU1 PHE 104 HB3 0.02 -0.01 -0.17 -0.04 3.06 2.86 4rubU1 PHE 104 HD2 -0.06 0.05 -0.12 -0.04 7.28 7.10 4rubU1 PHE 104 HE2 -0.03 -0.00 -0.11 -0.04 7.38 7.19 4rubU1 PHE 104 HZ 0.00 0.02 -0.11 -0.04 7.32 7.20 4rubU1 ASP 105 H -0.06 0.65 0.34 -0.55 8.40 8.78 4rubU1 ASP 105 HA 0.18 0.25 0.66 -0.75 4.63 4.97 4rubU1 ASP 105 HB2 -0.26 0.11 0.11 -0.04 2.71 2.63 4rubU1 ASP 105 HB3 -0.08 -0.05 0.29 -0.04 2.70 2.83 4rubU1 ASN 106 H 0.19 0.36 0.04 -0.55 8.53 8.58 4rubU1 ASN 106 HA 0.10 0.05 0.31 -0.75 4.76 4.46 4rubU1 ASN 106 HB2 0.09 0.04 0.12 -0.04 2.88 3.09 4rubU1 ASN 106 HB3 0.17 0.02 0.10 -0.04 2.79 3.04 4rubU1 ASN 106 HD21 0.13 0.05 0.04 -0.04 7.03 7.20 4rubU1 ASN 106 HD22 0.19 0.05 0.10 -0.04 7.74 8.03 4rubU1 VAL 107 H 0.10 0.06 -0.46 -0.55 8.24 7.39 4rubU1 VAL 107 HA 0.05 0.20 0.69 -0.75 4.13 4.32 4rubU1 VAL 107 HB 0.07 -0.00 -0.06 -0.04 2.12 2.09 4rubU1 VAL 107 HG13 0.04 0.01 -0.02 -0.04 0.97 0.97 4rubU1 VAL 107 HG23 0.08 0.00 -0.01 -0.04 0.95 0.98 4rubU1 ARG 108 H 0.05 0.16 0.05 -0.55 8.46 8.16 4rubU1 ARG 108 HA 0.02 0.23 0.83 -0.75 4.34 4.67 4rubU1 ARG 108 HB2 0.01 -0.03 0.05 -0.04 1.90 1.89 4rubU1 ARG 108 HB3 0.00 0.03 -0.02 -0.04 1.80 1.78 4rubU1 ARG 108 HG2 0.02 0.05 0.00 -0.04 1.67 1.70 4rubU1 ARG 108 HG3 0.04 -0.05 -0.12 -0.04 1.67 1.50 4rubU1 ARG 108 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 4rubU1 ARG 108 HD3 0.02 -0.02 -0.01 -0.04 3.22 3.16 4rubU1 GLN 109 H 0.05 0.04 -0.09 -0.55 8.47 7.92 4rubU1 GLN 109 HA 0.05 -0.03 0.21 -0.75 4.36 3.83 4rubU1 GLN 109 HB2 0.02 0.07 -0.36 -0.04 2.15 1.84 4rubU1 GLN 109 HB3 0.02 -0.01 0.24 -0.04 2.02 2.23 4rubU1 GLN 109 HG2 0.02 -0.05 -0.00 -0.04 2.40 2.32 4rubU1 GLN 109 HG3 0.02 0.08 -0.08 -0.04 2.39 2.37 4rubU1 GLN 109 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 4rubU1 GLN 109 HE22 0.01 0.04 -0.07 -0.04 7.69 7.63 4rubU1 VAL 110 H -0.00 0.21 0.05 -0.55 8.24 7.95 4rubU1 VAL 110 HA -0.01 0.28 0.89 -0.75 4.13 4.54 4rubU1 VAL 110 HB -0.06 0.01 0.08 -0.04 2.12 2.10 4rubU1 VAL 110 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 4rubU1 VAL 110 HG23 -0.14 0.00 -0.44 -0.04 0.95 0.32 4rubU1 GLN 111 H -0.07 0.23 0.06 -0.55 8.47 8.14 4rubU1 GLN 111 HA -0.25 0.06 0.47 -0.75 4.36 3.89 4rubU1 GLN 111 HB2 -0.15 0.03 0.09 -0.04 2.15 2.09 4rubU1 GLN 111 HB3 -0.28 0.04 0.04 -0.04 2.02 1.79 4rubU1 GLN 111 HG2 -0.53 -0.03 -0.14 -0.04 2.40 1.66 4rubU1 GLN 111 HG3 0.06 -0.03 -0.12 -0.04 2.39 2.26 4rubU1 GLN 111 HE21 0.07 0.03 -0.09 -0.04 6.97 6.95 4rubU1 GLN 111 HE22 0.37 -0.01 -0.10 -0.04 7.69 7.90 4rubU1 CYS 112 H -0.49 0.74 0.44 -0.55 8.50 8.64 4rubU1 CYS 112 HA -0.45 0.11 0.60 -0.75 4.58 4.08 4rubU1 CYS 112 HB2 -1.61 0.10 0.12 -0.04 2.97 1.54 4rubU1 CYS 112 HB3 -2.47 -0.00 0.03 -0.04 2.97 0.49 4rubU1 ILE 113 H -0.30 0.13 0.04 -0.55 8.25 7.57 4rubU1 ILE 113 HA -0.03 0.15 0.60 -0.75 4.18 4.15 4rubU1 ILE 113 HB 0.21 0.12 -0.32 -0.04 1.89 1.86 4rubU1 ILE 113 HG12 0.46 -0.01 -0.29 -0.04 1.49 1.61 4rubU1 ILE 113 HG13 0.26 -0.09 0.06 -0.04 1.21 1.41 4rubU1 ILE 113 HG23 0.17 -0.03 -0.19 -0.04 0.93 0.83 4rubU1 ILE 113 HD13 0.40 0.00 -0.10 -0.04 0.88 1.14 4rubU1 SER 114 H 0.10 0.33 0.11 -0.55 8.46 8.45 4rubU1 SER 114 HA -0.25 0.42 0.76 -0.75 4.49 4.66 4rubU1 SER 114 HB2 -0.18 0.09 0.16 -0.04 3.95 3.98 4rubU1 SER 114 HB3 -0.11 -0.08 -0.26 -0.04 3.93 3.43 4rubU1 PHE 115 H -0.57 0.59 0.32 -0.55 8.34 8.13 4rubU1 PHE 115 HA 0.04 0.24 0.56 -0.75 4.62 4.71 4rubU1 PHE 115 HB2 0.05 0.08 0.09 -0.04 3.15 3.33 4rubU1 PHE 115 HB3 0.04 0.04 0.08 -0.04 3.06 3.18 4rubU1 PHE 115 HD2 0.05 0.08 -0.33 -0.04 7.28 7.04 4rubU1 PHE 115 HE2 0.08 -0.01 -0.17 -0.04 7.38 7.24 4rubU1 PHE 115 HZ 0.07 -0.06 -0.13 -0.04 7.32 7.16 4rubU1 ILE 116 H 0.19 0.28 0.17 -0.55 8.25 8.34 4rubU1 ILE 116 HA 0.12 0.03 0.83 -0.75 4.18 4.40 4rubU1 ILE 116 HB 0.17 0.04 0.15 -0.04 1.89 2.21 4rubU1 ILE 116 HG12 0.15 -0.22 -0.05 -0.04 1.49 1.33 4rubU1 ILE 116 HG13 0.33 0.15 0.08 -0.04 1.21 1.74 4rubU1 ILE 116 HG23 -0.04 0.00 0.01 -0.04 0.93 0.87 4rubU1 ILE 116 HD13 0.38 0.01 -0.01 -0.04 0.88 1.22 4rubU1 ALA 117 H 0.14 0.40 0.37 -0.55 8.40 8.77 4rubU1 ALA 117 HA 0.21 0.12 0.74 -0.75 4.34 4.66 4rubU1 ALA 117 HB3 0.10 -0.01 -0.07 -0.04 1.41 1.39 4rubU1 TYR 118 H 0.17 0.17 0.01 -0.55 8.29 8.09 4rubU1 TYR 118 HA -0.03 -0.01 0.45 -0.75 4.56 4.21 4rubU1 TYR 118 HB2 -0.03 0.29 0.05 -0.04 3.06 3.33 4rubU1 TYR 118 HB3 -0.02 -0.16 -0.30 -0.04 2.98 2.46 4rubU1 TYR 118 HD2 -0.08 -0.12 -0.15 -0.04 7.15 6.75 4rubU1 TYR 118 HE2 -0.13 0.08 -0.09 -0.04 6.85 6.67 4rubU1 LYS 119 H -0.39 0.09 0.16 -0.55 8.42 7.73 4rubU1 LYS 119 HA -0.47 0.11 0.87 -0.75 4.32 4.07 4rubU1 LYS 119 HB2 -0.26 0.11 -0.03 -0.04 1.87 1.65 4rubU1 LYS 119 HB3 -0.25 0.03 0.13 -0.04 1.79 1.66 4rubU1 LYS 119 HG2 -0.23 -0.07 -0.03 -0.04 1.46 1.09 4rubU1 LYS 119 HG3 -0.19 -0.04 0.08 -0.04 1.46 1.26 4rubU1 LYS 119 HD2 0.03 -0.29 0.03 -0.04 1.69 1.42 4rubU1 LYS 119 HD3 -0.45 0.06 -0.00 -0.04 1.68 1.25 4rubU1 LYS 119 HE2 0.04 0.10 0.00 -0.04 2.99 3.09 4rubU1 LYS 119 HE3 -0.07 -0.07 -0.01 -0.04 2.99 2.81 4rubU1 PRO 120 HA -0.38 0.23 0.53 -0.51 4.44 4.30 4rubU1 PRO 120 HB2 -0.28 -0.09 0.10 -0.04 2.28 1.98 4rubU1 PRO 120 HB3 -0.38 0.17 -0.21 -0.04 2.02 1.56 4rubU1 PRO 120 HG2 -0.54 0.01 -0.27 -0.04 2.03 1.19 4rubU1 PRO 120 HG3 -1.76 0.08 -0.12 -0.04 2.03 0.18 4rubU1 PRO 120 HD2 -1.30 -0.03 0.12 -0.04 3.68 2.43 4rubU1 PRO 120 HD3 -2.10 0.16 0.13 -0.04 3.65 1.79 4rubU1 GLU 121 H -0.15 0.19 0.14 -0.55 8.60 8.23 4rubU1 GLU 121 HA -0.13 -0.03 0.36 -0.75 4.29 3.74 4rubU1 GLU 121 HB2 -0.07 0.02 0.18 -0.04 2.09 2.18 4rubU1 GLU 121 HB3 -0.07 0.03 -0.11 -0.04 1.99 1.80 4rubU1 GLU 121 HG2 -0.06 -0.02 0.04 -0.04 2.34 2.25 4rubU1 GLU 121 HG3 -0.05 0.03 0.06 -0.04 2.34 2.34 4rubU1 GLY 122 H -0.10 0.06 0.19 -0.55 8.43 8.04 4rubU1 GLY 122 HA2 -0.14 -0.01 0.32 -0.51 4.01 3.66 4rubU1 GLY 122 HA3 -0.22 0.13 0.59 -0.51 4.01 4.01 4rubU1 TYR 123 H -0.03 -0.04 0.01 -0.55 8.29 7.68 4rubU1 TYR 123 HA 0.18 0.13 0.34 -0.75 4.56 4.45 4rubU1 TYR 123 HB2 -0.00 0.08 -0.07 -0.04 3.06 3.03 4rubU1 TYR 123 HB3 0.53 0.01 0.02 -0.04 2.98 3.49 4rubU1 TYR 123 HD2 0.17 -0.01 -0.29 -0.04 7.15 6.98 4rubU1 TYR 123 HE2 0.24 -0.04 -0.06 -0.04 6.85 6.94