============================================================================= 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 1.040 118.186 8.892 13.034 -99.200 -91.000 TRP6 4 1.020 119.272 10.861 12.414 -99.200 -91.000 TYR 12 0.840 119.747 17.545 24.488 -99.200 -91.000 TYR 17 0.840 116.071 15.735 15.133 -99.200 -91.000 TYR 32 0.840 112.138 35.042 16.360 -99.200 -91.000 TRP 38 1.040 107.918 36.410 22.606 -99.200 -91.000 TRP6 38 1.020 108.811 35.185 20.805 -99.200 -91.000 PHE 44 1.000 120.384 25.302 37.555 -99.200 -91.000 HIS 48 0.900 116.090 12.253 37.188 -99.200 -91.000 PHE 50 1.000 117.975 13.298 27.383 -99.200 -91.000 TYR 52 0.840 111.938 11.181 36.112 -99.200 -91.000 TYR 61 0.840 102.887 12.787 36.572 -99.200 -91.000 TYR 62 0.840 104.555 12.194 28.956 -99.200 -91.000 TYR 66 0.840 106.829 22.170 36.310 -99.200 -91.000 TRP 67 1.040 115.090 20.430 32.722 -99.200 -91.000 TRP6 67 1.020 116.685 20.982 31.098 -99.200 -91.000 TRP 70 1.040 121.195 31.452 36.219 -99.200 -91.000 TRP6 70 1.020 122.781 30.408 37.590 -99.200 -91.000 PHE 75 1.000 109.354 39.191 35.044 -99.200 -91.000 TYR 94 0.840 124.648 24.458 39.934 -99.200 -91.000 TRP 98 1.040 121.374 18.094 29.176 -99.200 -91.000 TRP6 98 1.020 121.726 16.441 30.782 -99.200 -91.000 PHE 104 1.000 108.728 32.436 31.113 -99.200 -91.000 PHE 115 1.000 117.618 29.570 22.311 -99.200 -91.000 TYR 118 0.840 127.080 23.781 29.463 -99.200 -91.000 TYR 123 0.840 124.283 13.389 27.895 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 4rubS1 MET 1 HA 0.03 -0.07 0.21 -0.75 4.52 3.93 4rubS1 MET 1 HB2 0.02 -0.02 0.04 -0.04 2.15 2.16 4rubS1 MET 1 HB3 0.02 -0.02 0.06 -0.04 2.03 2.05 4rubS1 MET 1 HG2 0.03 -0.01 -0.31 -0.04 2.63 2.30 4rubS1 MET 1 HG3 0.03 -0.00 -0.04 -0.04 2.56 2.50 4rubS1 MET 1 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 4rubS1 GLN 2 H 0.06 0.15 0.09 -0.55 8.47 8.22 4rubS1 GLN 2 HA 0.04 0.31 1.18 -0.75 4.36 5.14 4rubS1 GLN 2 HB2 0.07 0.00 -0.15 -0.04 2.15 2.03 4rubS1 GLN 2 HB3 0.04 -0.02 0.08 -0.04 2.02 2.08 4rubS1 GLN 2 HG2 0.03 -0.02 -0.07 -0.04 2.40 2.30 4rubS1 GLN 2 HG3 0.03 0.12 -0.24 -0.04 2.39 2.26 4rubS1 GLN 2 HE21 0.07 -0.02 -0.03 -0.04 6.97 6.95 4rubS1 GLN 2 HE22 0.06 0.01 -0.06 -0.04 7.69 7.66 4rubS1 VAL 3 H 0.05 0.16 0.08 -0.55 8.24 7.98 4rubS1 VAL 3 HA 0.11 0.00 0.48 -0.75 4.13 3.96 4rubS1 VAL 3 HB 0.02 -0.03 0.12 -0.04 2.12 2.20 4rubS1 VAL 3 HG13 0.04 0.01 -0.15 -0.04 0.97 0.83 4rubS1 VAL 3 HG23 0.03 0.00 0.01 -0.04 0.95 0.95 4rubS1 TRP 4 H 0.29 0.09 0.23 -0.55 7.97 8.04 4rubS1 TRP 4 HA 0.01 0.06 0.42 -0.75 4.62 4.36 4rubS1 TRP 4 HB2 0.02 0.01 0.16 -0.04 3.23 3.38 4rubS1 TRP 4 HB3 0.02 -0.06 0.17 -0.04 3.23 3.31 4rubS1 TRP 4 HD1 0.02 -0.05 -0.17 -0.04 7.22 6.98 4rubS1 TRP 4 HE1 0.04 -0.01 -0.04 -0.04 10.20 10.15 4rubS1 TRP 4 HE3 0.03 -0.01 0.03 -0.04 7.59 7.59 4rubS1 TRP 4 HZ2 -0.07 0.03 -0.01 -0.04 7.44 7.35 4rubS1 TRP 4 HZ3 0.03 -0.02 0.01 -0.04 7.13 7.10 4rubS1 TRP 4 HH2 -0.02 0.02 0.00 -0.04 7.19 7.15 4rubS1 PRO 5 HA -0.13 0.12 0.44 -0.51 4.44 4.36 4rubS1 PRO 5 HB2 -0.25 -0.21 -0.01 -0.04 2.28 1.76 4rubS1 PRO 5 HB3 -0.22 0.07 0.12 -0.04 2.02 1.95 4rubS1 PRO 5 HG2 -0.85 0.01 0.06 -0.04 2.03 1.21 4rubS1 PRO 5 HG3 -0.51 0.05 0.06 -0.04 2.03 1.58 4rubS1 PRO 5 HD2 -1.26 0.07 0.25 -0.04 3.68 2.69 4rubS1 PRO 5 HD3 -0.35 0.24 0.25 -0.04 3.65 3.76 4rubS1 PRO 6 HA 0.01 0.16 0.54 -0.51 4.44 4.64 4rubS1 PRO 6 HB2 0.00 0.02 0.09 -0.04 2.28 2.36 4rubS1 PRO 6 HB3 0.02 0.05 0.07 -0.04 2.02 2.12 4rubS1 PRO 6 HG2 -0.03 0.03 -0.07 -0.04 2.03 1.92 4rubS1 PRO 6 HG3 -0.01 0.03 0.04 -0.04 2.03 2.05 4rubS1 PRO 6 HD2 -0.08 0.03 0.20 -0.04 3.68 3.79 4rubS1 PRO 6 HD3 -0.04 0.20 0.18 -0.04 3.65 3.95 4rubS1 ILE 7 H -0.11 0.00 -0.21 -0.55 8.25 7.38 4rubS1 ILE 7 HA -0.05 0.51 2.06 -0.75 4.18 5.95 4rubS1 ILE 7 HB -0.05 0.02 -0.23 -0.04 1.89 1.59 4rubS1 ILE 7 HG12 -0.05 -0.03 -0.03 -0.04 1.49 1.34 4rubS1 ILE 7 HG13 -0.08 -0.04 0.05 -0.04 1.21 1.10 4rubS1 ILE 7 HG23 -0.03 0.00 -0.07 -0.04 0.93 0.80 4rubS1 ILE 7 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.77 4rubS1 ASN 8 H -0.12 0.12 -0.05 -0.55 8.53 7.93 4rubS1 ASN 8 HA -0.04 0.30 0.97 -0.75 4.76 5.24 4rubS1 ASN 8 HB2 -0.07 -0.02 0.18 -0.04 2.88 2.92 4rubS1 ASN 8 HB3 -0.05 0.06 0.16 -0.04 2.79 2.93 4rubS1 ASN 8 HD21 -0.05 0.02 -0.09 -0.04 7.03 6.87 4rubS1 ASN 8 HD22 -0.07 -0.09 -0.09 -0.04 7.74 7.46 4rubS1 LYS 9 H -0.06 0.23 -0.45 -0.55 8.42 7.59 4rubS1 LYS 9 HA -0.03 0.28 0.84 -0.75 4.32 4.66 4rubS1 LYS 9 HB2 -0.12 0.01 -0.07 -0.04 1.87 1.65 4rubS1 LYS 9 HB3 -0.05 0.03 0.10 -0.04 1.79 1.83 4rubS1 LYS 9 HG2 -0.26 -0.08 -0.38 -0.04 1.46 0.70 4rubS1 LYS 9 HG3 -0.61 0.03 -0.10 -0.04 1.46 0.74 4rubS1 LYS 9 HD2 -0.12 0.04 -0.01 -0.04 1.69 1.56 4rubS1 LYS 9 HD3 -0.16 0.05 -0.02 -0.04 1.68 1.50 4rubS1 LYS 9 HE2 -1.30 -0.01 -0.01 -0.04 2.99 1.64 4rubS1 LYS 9 HE3 -0.19 0.02 -0.02 -0.04 2.99 2.76 4rubS1 LYS 10 H 0.03 0.12 -0.17 -0.55 8.42 7.85 4rubS1 LYS 10 HA -0.20 0.02 0.52 -0.75 4.32 3.91 4rubS1 LYS 10 HB2 0.12 0.02 0.08 -0.04 1.87 2.04 4rubS1 LYS 10 HB3 -0.76 0.07 0.04 -0.04 1.79 1.10 4rubS1 LYS 10 HG2 -0.14 -0.06 -0.02 -0.04 1.46 1.20 4rubS1 LYS 10 HG3 -0.03 0.03 0.01 -0.04 1.46 1.43 4rubS1 LYS 10 HD2 -1.69 0.01 -0.01 -0.04 1.69 -0.04 4rubS1 LYS 10 HD3 -0.57 -0.01 0.02 -0.04 1.68 1.08 4rubS1 LYS 10 HE2 -0.12 0.01 0.00 -0.04 2.99 2.83 4rubS1 LYS 10 HE3 -0.29 -0.02 -0.01 -0.04 2.99 2.64 4rubS1 LYS 11 H -0.16 0.06 0.21 -0.55 8.42 7.98 4rubS1 LYS 11 HA -0.00 0.24 0.77 -0.75 4.32 4.58 4rubS1 LYS 11 HB2 0.10 -0.07 0.06 -0.04 1.87 1.93 4rubS1 LYS 11 HB3 0.17 -0.10 0.10 -0.04 1.79 1.92 4rubS1 LYS 11 HG2 0.03 0.12 -0.02 -0.04 1.46 1.55 4rubS1 LYS 11 HG3 -0.02 -0.05 -0.05 -0.04 1.46 1.30 4rubS1 LYS 11 HD2 -0.05 0.02 -0.02 -0.04 1.69 1.60 4rubS1 LYS 11 HD3 -0.04 0.10 -0.78 -0.04 1.68 0.91 4rubS1 LYS 11 HE2 -0.16 -0.01 -0.06 -0.04 2.99 2.72 4rubS1 LYS 11 HE3 -1.42 -0.12 -0.05 -0.04 2.99 1.36 4rubS1 TYR 12 H 0.20 0.20 0.04 -0.55 8.29 8.18 4rubS1 TYR 12 HA 0.09 0.14 0.65 -0.75 4.56 4.68 4rubS1 TYR 12 HB2 0.14 -0.00 0.10 -0.04 3.06 3.26 4rubS1 TYR 12 HB3 0.10 -0.04 0.12 -0.04 2.98 3.13 4rubS1 TYR 12 HD2 0.12 0.00 -0.05 -0.04 7.15 7.19 4rubS1 TYR 12 HE2 -0.00 0.07 -0.06 -0.04 6.85 6.82 4rubS1 GLU 13 H 0.08 0.12 -0.07 -0.55 8.60 8.19 4rubS1 GLU 13 HA 0.05 0.02 0.26 -0.75 4.29 3.87 4rubS1 GLU 13 HB2 -0.00 0.11 -0.46 -0.04 2.09 1.69 4rubS1 GLU 13 HB3 -0.01 -0.14 0.17 -0.04 1.99 1.97 4rubS1 GLU 13 HG2 -0.05 0.01 -0.04 -0.04 2.34 2.21 4rubS1 GLU 13 HG3 -0.09 0.04 -0.04 -0.04 2.34 2.21 4rubS1 THR 14 H 0.04 0.14 0.18 -0.55 8.28 8.09 4rubS1 THR 14 HA 0.07 -0.11 0.49 -0.75 4.39 4.08 4rubS1 THR 14 HB 0.06 0.17 0.26 -0.04 4.32 4.77 4rubS1 THR 14 HG23 0.06 -0.01 0.01 -0.04 1.22 1.24 4rubS1 LEU 15 H 0.08 0.11 0.20 -0.55 8.37 8.22 4rubS1 LEU 15 HA 0.08 -0.01 0.42 -0.75 4.35 4.08 4rubS1 LEU 15 HB2 0.12 0.30 0.26 -0.04 1.64 2.28 4rubS1 LEU 15 HB3 0.05 -0.01 0.13 -0.04 1.64 1.77 4rubS1 LEU 15 HG 0.05 -0.02 -0.25 -0.04 1.64 1.37 4rubS1 LEU 15 HD13 -0.13 0.00 -0.03 -0.04 0.93 0.74 4rubS1 LEU 15 HD23 -0.02 -0.01 0.04 -0.04 0.89 0.86 4rubS1 SER 16 H 0.19 0.46 -0.56 -0.55 8.46 8.00 4rubS1 SER 16 HA 0.16 0.13 0.39 -0.75 4.49 4.42 4rubS1 SER 16 HB2 0.30 0.05 0.16 -0.04 3.95 4.41 4rubS1 SER 16 HB3 0.28 0.13 -0.07 -0.04 3.93 4.24 4rubS1 TYR 17 H 0.24 -0.03 -0.71 -0.55 8.29 7.24 4rubS1 TYR 17 HA 0.12 0.21 0.79 -0.75 4.56 4.93 4rubS1 TYR 17 HB2 0.04 -0.10 -0.04 -0.04 3.06 2.91 4rubS1 TYR 17 HB3 0.03 -0.00 0.06 -0.04 2.98 3.02 4rubS1 TYR 17 HD2 0.02 -0.05 -0.14 -0.04 7.15 6.94 4rubS1 TYR 17 HE2 -0.07 -0.04 -0.04 -0.04 6.85 6.65 4rubS1 LEU 18 H 0.12 0.37 0.06 -0.55 8.37 8.38 4rubS1 LEU 18 HA 0.08 0.09 0.66 -0.75 4.35 4.42 4rubS1 LEU 18 HB2 0.05 0.11 0.01 -0.04 1.64 1.78 4rubS1 LEU 18 HB3 0.04 -0.01 0.12 -0.04 1.64 1.75 4rubS1 LEU 18 HG 0.08 -0.16 -0.01 -0.04 1.64 1.50 4rubS1 LEU 18 HD13 0.02 -0.00 0.05 -0.04 0.93 0.95 4rubS1 LEU 18 HD23 0.04 0.01 -0.03 -0.04 0.89 0.88 4rubS1 PRO 19 HA 0.04 0.07 0.38 -0.51 4.44 4.42 4rubS1 PRO 19 HB2 0.02 0.04 -0.06 -0.04 2.28 2.25 4rubS1 PRO 19 HB3 0.03 0.01 0.07 -0.04 2.02 2.09 4rubS1 PRO 19 HG2 0.03 0.01 0.06 -0.04 2.03 2.09 4rubS1 PRO 19 HG3 0.04 0.07 0.06 -0.04 2.03 2.16 4rubS1 PRO 19 HD2 0.03 0.07 0.16 -0.04 3.68 3.90 4rubS1 PRO 19 HD3 0.05 0.15 0.24 -0.04 3.65 4.05 4rubS1 ASP 20 H 0.03 0.09 0.11 -0.55 8.40 8.07 4rubS1 ASP 20 HA 0.03 0.01 0.35 -0.75 4.63 4.27 4rubS1 ASP 20 HB2 0.01 -0.06 0.12 -0.04 2.71 2.74 4rubS1 ASP 20 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 4rubS1 LEU 21 H 0.03 0.10 0.14 -0.55 8.37 8.09 4rubS1 LEU 21 HA 0.00 0.02 0.51 -0.75 4.35 4.14 4rubS1 LEU 21 HB2 0.02 0.00 0.08 -0.04 1.64 1.70 4rubS1 LEU 21 HB3 -0.02 -0.10 -0.02 -0.04 1.64 1.47 4rubS1 LEU 21 HG 0.03 0.06 0.04 -0.04 1.64 1.73 4rubS1 LEU 21 HD13 -0.05 -0.01 -0.04 -0.04 0.93 0.79 4rubS1 LEU 21 HD23 -0.04 0.00 -0.04 -0.04 0.89 0.77 4rubS1 SER 22 H 0.00 0.07 0.25 -0.55 8.46 8.23 4rubS1 SER 22 HA 0.01 0.19 0.49 -0.75 4.49 4.42 4rubS1 SER 22 HB2 0.00 -0.06 0.17 -0.04 3.95 4.02 4rubS1 SER 22 HB3 0.00 0.19 0.17 -0.04 3.93 4.25 4rubS1 GLN 23 H 0.01 0.22 0.18 -0.55 8.47 8.33 4rubS1 GLN 23 HA 0.02 0.18 0.37 -0.75 4.36 4.18 4rubS1 GLN 23 HB2 0.02 0.08 0.14 -0.04 2.15 2.34 4rubS1 GLN 23 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 4rubS1 GLN 23 HG2 0.02 -0.01 -0.03 -0.04 2.40 2.33 4rubS1 GLN 23 HG3 0.03 -0.00 0.10 -0.04 2.39 2.47 4rubS1 GLN 23 HE21 0.01 0.05 -0.02 -0.04 6.97 6.97 4rubS1 GLN 23 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.60 4rubS1 GLU 24 H 0.00 0.07 -0.18 -0.55 8.60 7.94 4rubS1 GLU 24 HA 0.00 0.14 0.46 -0.75 4.29 4.14 4rubS1 GLU 24 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 4rubS1 GLU 24 HB3 -0.00 -0.06 0.10 -0.04 1.99 1.99 4rubS1 GLU 24 HG2 -0.00 0.04 -0.00 -0.04 2.34 2.34 4rubS1 GLU 24 HG3 -0.00 0.03 -0.12 -0.04 2.34 2.20 4rubS1 GLN 25 H -0.01 0.02 -0.17 -0.55 8.47 7.77 4rubS1 GLN 25 HA -0.03 0.06 0.35 -0.75 4.36 3.98 4rubS1 GLN 25 HB2 -0.01 -0.02 0.19 -0.04 2.15 2.26 4rubS1 GLN 25 HB3 -0.04 0.10 -0.04 -0.04 2.02 2.00 4rubS1 GLN 25 HG2 -0.03 0.05 0.06 -0.04 2.40 2.45 4rubS1 GLN 25 HG3 -0.01 -0.07 0.08 -0.04 2.39 2.35 4rubS1 GLN 25 HE21 -0.00 0.10 0.01 -0.04 6.97 7.04 4rubS1 GLN 25 HE22 -0.02 -0.01 0.02 -0.04 7.69 7.64 4rubS1 LEU 26 H -0.01 0.69 -0.29 -0.55 8.37 8.21 4rubS1 LEU 26 HA -0.12 0.03 0.45 -0.75 4.35 3.95 4rubS1 LEU 26 HB2 0.01 0.08 -0.05 -0.04 1.64 1.65 4rubS1 LEU 26 HB3 0.03 -0.03 0.09 -0.04 1.64 1.68 4rubS1 LEU 26 HG 0.16 -0.02 0.01 -0.04 1.64 1.76 4rubS1 LEU 26 HD13 0.09 0.02 -0.01 -0.04 0.93 0.99 4rubS1 LEU 26 HD23 0.11 -0.03 -0.22 -0.04 0.89 0.71 4rubS1 LEU 27 H 0.00 0.51 -0.33 -0.55 8.37 8.01 4rubS1 LEU 27 HA 0.04 -0.06 0.46 -0.75 4.35 4.04 4rubS1 LEU 27 HB2 0.02 0.43 0.31 -0.04 1.64 2.35 4rubS1 LEU 27 HB3 0.01 0.09 0.16 -0.04 1.64 1.85 4rubS1 LEU 27 HG 0.03 -0.08 0.06 -0.04 1.64 1.61 4rubS1 LEU 27 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 4rubS1 LEU 27 HD23 0.02 -0.02 -0.08 -0.04 0.89 0.76 4rubS1 SER 28 H -0.03 0.42 -0.33 -0.55 8.46 7.98 4rubS1 SER 28 HA 0.01 0.00 0.44 -0.75 4.49 4.18 4rubS1 SER 28 HB2 -0.02 -0.02 0.05 -0.04 3.95 3.93 4rubS1 SER 28 HB3 -0.05 0.27 0.15 -0.04 3.93 4.26 4rubS1 GLU 29 H -0.09 0.36 -0.42 -0.55 8.60 7.90 4rubS1 GLU 29 HA -0.06 0.03 0.45 -0.75 4.29 3.96 4rubS1 GLU 29 HB2 -0.41 0.30 0.23 -0.04 2.09 2.17 4rubS1 GLU 29 HB3 -0.75 -0.03 -0.03 -0.04 1.99 1.13 4rubS1 GLU 29 HG2 -0.85 0.02 -0.00 -0.04 2.34 1.47 4rubS1 GLU 29 HG3 -0.89 -0.03 -0.04 -0.04 2.34 1.34 4rubS1 VAL 30 H 0.10 0.43 0.05 -0.55 8.24 8.27 4rubS1 VAL 30 HA 0.24 0.03 0.34 -0.75 4.13 3.99 4rubS1 VAL 30 HB 0.10 0.06 0.06 -0.04 2.12 2.30 4rubS1 VAL 30 HG13 0.11 0.02 -0.01 -0.04 0.97 1.04 4rubS1 VAL 30 HG23 0.22 0.05 0.00 -0.04 0.95 1.18 4rubS1 GLU 31 H 0.07 0.34 -0.64 -0.55 8.60 7.83 4rubS1 GLU 31 HA 0.04 -0.05 0.46 -0.75 4.29 3.99 4rubS1 GLU 31 HB2 0.04 0.30 0.25 -0.04 2.09 2.64 4rubS1 GLU 31 HB3 0.04 0.04 0.06 -0.04 1.99 2.10 4rubS1 GLU 31 HG2 0.02 -0.02 0.04 -0.04 2.34 2.34 4rubS1 GLU 31 HG3 0.03 -0.11 0.05 -0.04 2.34 2.27 4rubS1 TYR 32 H 0.17 0.51 -0.08 -0.55 8.29 8.34 4rubS1 TYR 32 HA -0.07 -0.01 0.34 -0.75 4.56 4.07 4rubS1 TYR 32 HB2 -0.01 0.07 0.16 -0.04 3.06 3.25 4rubS1 TYR 32 HB3 0.05 0.13 0.18 -0.04 2.98 3.30 4rubS1 TYR 32 HD2 0.14 -0.01 -0.08 -0.04 7.15 7.15 4rubS1 TYR 32 HE2 0.23 0.01 -0.04 -0.04 6.85 7.01 4rubS1 LEU 33 H 0.22 0.49 -0.24 -0.55 8.37 8.29 4rubS1 LEU 33 HA 0.35 -0.02 0.33 -0.75 4.35 4.26 4rubS1 LEU 33 HB2 0.46 -0.05 -0.05 -0.04 1.64 1.97 4rubS1 LEU 33 HB3 0.25 0.10 0.10 -0.04 1.64 2.05 4rubS1 LEU 33 HG 0.18 0.05 -0.09 -0.04 1.64 1.74 4rubS1 LEU 33 HD13 0.33 -0.01 -0.45 -0.04 0.93 0.76 4rubS1 LEU 33 HD23 0.23 -0.03 -0.23 -0.04 0.89 0.82 4rubS1 LEU 34 H 0.03 0.45 -0.30 -0.55 8.37 8.01 4rubS1 LEU 34 HA -0.05 0.04 0.44 -0.75 4.35 4.03 4rubS1 LEU 34 HB2 0.01 0.29 0.28 -0.04 1.64 2.18 4rubS1 LEU 34 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 4rubS1 LEU 34 HG 0.07 -0.03 0.01 -0.04 1.64 1.65 4rubS1 LEU 34 HD13 0.05 -0.02 -0.17 -0.04 0.93 0.75 4rubS1 LEU 34 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 4rubS1 LYS 35 H -0.12 0.60 0.10 -0.55 8.42 8.44 4rubS1 LYS 35 HA -0.14 -0.06 0.33 -0.75 4.32 3.70 4rubS1 LYS 35 HB2 -0.12 0.02 0.11 -0.04 1.87 1.84 4rubS1 LYS 35 HB3 -0.34 0.17 0.03 -0.04 1.79 1.61 4rubS1 LYS 35 HG2 -0.09 -0.05 0.06 -0.04 1.46 1.34 4rubS1 LYS 35 HG3 -0.08 -0.05 0.00 -0.04 1.46 1.29 4rubS1 LYS 35 HD2 -0.18 0.06 -0.05 -0.04 1.69 1.48 4rubS1 LYS 35 HD3 -0.09 -0.06 0.01 -0.04 1.68 1.51 4rubS1 LYS 35 HE2 -0.09 -0.05 -0.02 -0.04 2.99 2.79 4rubS1 LYS 35 HE3 -0.10 -0.03 -0.03 -0.04 2.99 2.79 4rubS1 ASN 36 H -0.62 0.28 -0.95 -0.55 8.53 6.70 4rubS1 ASN 36 HA -0.54 0.06 0.74 -0.75 4.76 4.26 4rubS1 ASN 36 HB2 -2.16 0.23 0.15 -0.04 2.88 1.05 4rubS1 ASN 36 HB3 -2.35 -0.14 -0.01 -0.04 2.79 0.26 4rubS1 ASN 36 HD21 -1.33 -0.14 -0.05 -0.04 7.03 5.48 4rubS1 ASN 36 HD22 -1.61 0.50 -0.01 -0.04 7.74 6.58 4rubS1 GLY 37 H -0.37 0.52 0.23 -0.55 8.43 8.27 4rubS1 GLY 37 HA2 -0.06 0.01 0.30 -0.51 4.01 3.75 4rubS1 GLY 37 HA3 -0.08 0.06 0.74 -0.51 4.01 4.22 4rubS1 TRP 38 H -0.25 0.29 0.05 -0.55 7.97 7.52 4rubS1 TRP 38 HA 0.06 0.22 0.50 -0.75 4.62 4.65 4rubS1 TRP 38 HB2 0.00 0.04 -0.05 -0.04 3.23 3.18 4rubS1 TRP 38 HB3 0.01 -0.16 -0.34 -0.04 3.23 2.70 4rubS1 TRP 38 HD1 0.03 0.01 -0.34 -0.04 7.22 6.88 4rubS1 TRP 38 HE1 -0.00 -0.01 -0.08 -0.04 10.20 10.07 4rubS1 TRP 38 HE3 0.03 -0.11 -0.08 -0.04 7.59 7.39 4rubS1 TRP 38 HZ2 -0.02 -0.01 -0.02 -0.04 7.44 7.34 4rubS1 TRP 38 HZ3 0.18 -0.04 -0.15 -0.04 7.13 7.08 4rubS1 TRP 38 HH2 0.07 -0.01 -0.04 -0.04 7.19 7.17 4rubS1 VAL 39 H 0.30 0.36 0.30 -0.55 8.24 8.65 4rubS1 VAL 39 HA 0.13 0.19 0.53 -0.75 4.13 4.23 4rubS1 VAL 39 HB 0.25 -0.13 0.17 -0.04 2.12 2.38 4rubS1 VAL 39 HG13 -0.26 0.04 -0.39 -0.04 0.97 0.32 4rubS1 VAL 39 HG23 0.24 0.02 0.10 -0.04 0.95 1.26 4rubS1 PRO 40 HA 0.03 0.19 0.66 -0.51 4.44 4.81 4rubS1 PRO 40 HB2 0.06 -0.04 -0.12 -0.04 2.28 2.14 4rubS1 PRO 40 HB3 0.08 0.00 0.04 -0.04 2.02 2.09 4rubS1 PRO 40 HG2 0.08 -0.02 0.05 -0.04 2.03 2.09 4rubS1 PRO 40 HG3 0.10 0.06 0.02 -0.04 2.03 2.17 4rubS1 PRO 40 HD2 0.06 0.26 0.23 -0.04 3.68 4.19 4rubS1 PRO 40 HD3 0.10 0.35 0.30 -0.04 3.65 4.36 4rubS1 CYS 41 H -0.06 0.64 0.42 -0.55 8.50 8.95 4rubS1 CYS 41 HA 0.09 0.10 0.75 -0.75 4.58 4.77 4rubS1 CYS 41 HB2 0.36 -0.02 -0.11 -0.04 2.97 3.16 4rubS1 CYS 41 HB3 0.04 -0.03 -0.03 -0.04 2.97 2.90 4rubS1 LEU 42 H 0.20 0.31 0.19 -0.55 8.37 8.52 4rubS1 LEU 42 HA 0.10 0.34 1.09 -0.75 4.35 5.13 4rubS1 LEU 42 HB2 0.28 -0.01 0.09 -0.04 1.64 1.97 4rubS1 LEU 42 HB3 0.27 -0.01 0.01 -0.04 1.64 1.87 4rubS1 LEU 42 HG 0.02 0.15 0.04 -0.04 1.64 1.81 4rubS1 LEU 42 HD13 0.05 0.00 -0.16 -0.04 0.93 0.78 4rubS1 LEU 42 HD23 -0.17 -0.01 -0.16 -0.04 0.89 0.51 4rubS1 GLU 43 H 0.24 0.57 0.36 -0.55 8.60 9.22 4rubS1 GLU 43 HA 0.37 0.24 0.86 -0.75 4.29 5.00 4rubS1 GLU 43 HB2 0.44 -0.04 -0.12 -0.04 2.09 2.33 4rubS1 GLU 43 HB3 0.30 0.04 -0.30 -0.04 1.99 1.99 4rubS1 GLU 43 HG2 0.20 0.04 -0.33 -0.04 2.34 2.21 4rubS1 GLU 43 HG3 0.13 -0.07 -0.38 -0.04 2.34 1.99 4rubS1 PHE 44 H 0.07 0.72 0.35 -0.55 8.34 8.93 4rubS1 PHE 44 HA -0.07 0.45 0.94 -0.75 4.62 5.18 4rubS1 PHE 44 HB2 -0.08 0.10 0.10 -0.04 3.15 3.23 4rubS1 PHE 44 HB3 0.01 -0.06 -0.15 -0.04 3.06 2.82 4rubS1 PHE 44 HD2 -0.00 -0.04 -0.15 -0.04 7.28 7.04 4rubS1 PHE 44 HE2 -0.38 0.04 -0.22 -0.04 7.38 6.77 4rubS1 PHE 44 HZ -0.06 -0.01 -0.08 -0.04 7.32 7.13 4rubS1 GLU 45 H -0.41 0.54 0.37 -0.55 8.60 8.56 4rubS1 GLU 45 HA -0.65 0.07 0.89 -0.75 4.29 3.85 4rubS1 GLU 45 HB2 -2.26 0.06 -0.07 -0.04 2.09 -0.22 4rubS1 GLU 45 HB3 -1.74 0.08 0.01 -0.04 1.99 0.29 4rubS1 GLU 45 HG2 -0.57 0.32 -0.31 -0.04 2.34 1.74 4rubS1 GLU 45 HG3 -0.38 -0.12 -0.36 -0.04 2.34 1.44 4rubS1 THR 46 H -0.21 0.09 0.16 -0.55 8.28 7.77 4rubS1 THR 46 HA 0.07 0.37 0.98 -0.75 4.39 5.05 4rubS1 THR 46 HB 0.05 0.06 0.06 -0.04 4.32 4.45 4rubS1 THR 46 HG23 0.06 0.01 -0.16 -0.04 1.22 1.09 4rubS1 GLU 47 H -0.11 -0.10 0.05 -0.55 8.60 7.89 4rubS1 GLU 47 HA -0.05 0.35 1.08 -0.75 4.29 4.91 4rubS1 GLU 47 HB2 -0.05 -0.06 -0.09 -0.04 2.09 1.84 4rubS1 GLU 47 HB3 -0.08 0.00 -0.01 -0.04 1.99 1.86 4rubS1 GLU 47 HG2 -0.45 0.00 -0.01 -0.04 2.34 1.85 4rubS1 GLU 47 HG3 -0.11 0.09 0.07 -0.04 2.34 2.35 4rubS1 HIS 48 H -0.08 0.06 -0.04 -0.55 8.41 7.80 4rubS1 HIS 48 HA -0.07 0.21 1.01 -0.75 4.63 5.03 4rubS1 HIS 48 HB2 0.14 -0.03 0.16 -0.04 3.26 3.49 4rubS1 HIS 48 HB3 0.21 0.16 0.10 -0.04 3.20 3.63 4rubS1 HIS 48 HD2 0.04 -0.05 -0.07 -0.04 6.97 6.84 4rubS1 HIS 48 HE1 -0.26 0.00 -0.03 -0.04 7.75 7.41 4rubS1 GLY 49 H -0.38 0.27 -0.26 -0.55 8.43 7.51 4rubS1 GLY 49 HA2 -1.40 0.03 0.25 -0.51 4.01 2.38 4rubS1 GLY 49 HA3 -2.04 0.07 0.20 -0.51 4.01 1.74 4rubS1 PHE 50 H 0.01 0.05 -0.45 -0.55 8.34 7.39 4rubS1 PHE 50 HA -0.07 0.13 0.68 -0.75 4.62 4.61 4rubS1 PHE 50 HB2 -0.02 0.00 -0.02 -0.04 3.15 3.06 4rubS1 PHE 50 HB3 -0.07 -0.01 0.11 -0.04 3.06 3.04 4rubS1 PHE 50 HD2 -0.15 -0.02 -0.04 -0.04 7.28 7.03 4rubS1 PHE 50 HE2 -0.34 0.09 -0.09 -0.04 7.38 7.00 4rubS1 PHE 50 HZ 0.12 0.01 -0.09 -0.04 7.32 7.32 4rubS1 VAL 51 H 0.09 0.05 0.11 -0.55 8.24 7.94 4rubS1 VAL 51 HA 0.07 0.06 0.50 -0.75 4.13 4.00 4rubS1 VAL 51 HB -0.03 0.11 0.08 -0.04 2.12 2.24 4rubS1 VAL 51 HG13 -0.16 -0.03 -0.14 -0.04 0.97 0.60 4rubS1 VAL 51 HG23 -0.10 -0.03 -0.07 -0.04 0.95 0.71 4rubS1 TYR 52 H -0.06 0.67 0.30 -0.55 8.29 8.66 4rubS1 TYR 52 HA 0.09 0.18 0.63 -0.75 4.56 4.70 4rubS1 TYR 52 HB2 0.06 -0.14 0.15 -0.04 3.06 3.10 4rubS1 TYR 52 HB3 0.08 0.17 -0.05 -0.04 2.98 3.14 4rubS1 TYR 52 HD2 0.03 0.13 -0.05 -0.04 7.15 7.22 4rubS1 TYR 52 HE2 -0.21 0.01 -0.01 -0.04 6.85 6.61 4rubS1 ARG 53 H 0.25 0.21 0.04 -0.55 8.46 8.42 4rubS1 ARG 53 HA 0.09 0.01 0.80 -0.75 4.34 4.49 4rubS1 ARG 53 HB2 0.09 -0.02 0.17 -0.04 1.90 2.11 4rubS1 ARG 53 HB3 0.05 0.19 0.21 -0.04 1.80 2.21 4rubS1 ARG 53 HG2 0.10 0.04 0.18 -0.04 1.67 1.95 4rubS1 ARG 53 HG3 0.20 -0.08 -0.33 -0.04 1.67 1.42 4rubS1 ARG 53 HD2 0.05 -0.04 0.00 -0.04 3.22 3.20 4rubS1 ARG 53 HD3 0.01 -0.05 0.06 -0.04 3.22 3.19 4rubS1 GLU 54 H 0.17 0.03 0.05 -0.55 8.60 8.29 4rubS1 GLU 54 HA 0.12 0.19 0.60 -0.75 4.29 4.44 4rubS1 GLU 54 HB2 0.49 -0.05 0.11 -0.04 2.09 2.59 4rubS1 GLU 54 HB3 0.22 -0.05 0.13 -0.04 1.99 2.25 4rubS1 GLU 54 HG2 0.10 0.05 0.03 -0.04 2.34 2.48 4rubS1 GLU 54 HG3 0.12 0.01 0.01 -0.04 2.34 2.43 4rubS1 ASN 55 H 0.10 -0.00 0.08 -0.55 8.53 8.16 4rubS1 ASN 55 HA -0.01 0.13 0.51 -0.75 4.76 4.63 4rubS1 ASN 55 HB2 0.12 -0.06 0.06 -0.04 2.88 2.96 4rubS1 ASN 55 HB3 -0.07 0.04 -0.01 -0.04 2.79 2.72 4rubS1 ASN 55 HD21 0.08 0.03 0.02 -0.04 7.03 7.12 4rubS1 ASN 55 HD22 0.10 -0.04 0.05 -0.04 7.74 7.82 4rubS1 ASN 56 H -0.10 0.22 -0.31 -0.55 8.53 7.80 4rubS1 ASN 56 HA -0.20 0.14 0.43 -0.75 4.76 4.38 4rubS1 ASN 56 HB2 -0.70 0.12 -0.31 -0.04 2.88 1.95 4rubS1 ASN 56 HB3 -1.44 -0.03 -0.21 -0.04 2.79 1.08 4rubS1 ASN 56 HD21 -0.18 0.01 0.05 -0.04 7.03 6.86 4rubS1 ASN 56 HD22 -0.25 0.15 0.11 -0.04 7.74 7.71 4rubS1 LYS 57 H -0.14 0.10 0.10 -0.55 8.42 7.91 4rubS1 LYS 57 HA -0.07 0.29 0.79 -0.75 4.32 4.58 4rubS1 LYS 57 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.78 4rubS1 LYS 57 HB3 -0.05 0.02 0.19 -0.04 1.79 1.90 4rubS1 LYS 57 HG2 -0.01 0.09 -0.01 -0.04 1.46 1.48 4rubS1 LYS 57 HG3 -0.04 -0.09 -0.50 -0.04 1.46 0.79 4rubS1 LYS 57 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.54 4rubS1 LYS 57 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 4rubS1 LYS 57 HE2 0.01 -0.05 -0.00 -0.04 2.99 2.91 4rubS1 LYS 57 HE3 0.03 0.00 0.02 -0.04 2.99 3.00 4rubS1 SER 58 H -0.13 -0.00 0.02 -0.55 8.46 7.79 4rubS1 SER 58 HA -0.06 0.12 0.53 -0.75 4.49 4.32 4rubS1 SER 58 HB2 -0.04 0.09 0.16 -0.04 3.95 4.12 4rubS1 SER 58 HB3 -0.07 -0.06 0.11 -0.04 3.93 3.88 4rubS1 PRO 59 HA -0.07 0.02 0.42 -0.51 4.44 4.30 4rubS1 PRO 59 HB2 -0.02 0.01 0.04 -0.04 2.28 2.28 4rubS1 PRO 59 HB3 -0.02 0.02 0.11 -0.04 2.02 2.09 4rubS1 PRO 59 HG2 -0.02 0.03 0.10 -0.04 2.03 2.10 4rubS1 PRO 59 HG3 -0.03 0.06 0.11 -0.04 2.03 2.14 4rubS1 PRO 59 HD2 -0.02 0.08 0.20 -0.04 3.68 3.89 4rubS1 PRO 59 HD3 -0.03 0.09 0.25 -0.04 3.65 3.91 4rubS1 GLY 60 H -0.09 0.12 0.14 -0.55 8.43 8.05 4rubS1 GLY 60 HA2 0.04 -0.01 0.30 -0.51 4.01 3.83 4rubS1 GLY 60 HA3 -0.00 0.07 0.37 -0.51 4.01 3.93 4rubS1 TYR 61 H -0.10 0.55 -0.48 -0.55 8.29 7.71 4rubS1 TYR 61 HA -0.10 0.06 0.62 -0.75 4.56 4.38 4rubS1 TYR 61 HB2 -0.10 0.02 -0.13 -0.04 3.06 2.81 4rubS1 TYR 61 HB3 -0.17 -0.03 -0.16 -0.04 2.98 2.59 4rubS1 TYR 61 HD2 -0.09 0.09 -0.37 -0.04 7.15 6.74 4rubS1 TYR 61 HE2 -0.06 -0.10 -0.13 -0.04 6.85 6.53 4rubS1 TYR 62 H -0.52 0.29 0.16 -0.55 8.29 7.68 4rubS1 TYR 62 HA -0.05 0.15 0.72 -0.75 4.56 4.63 4rubS1 TYR 62 HB2 -0.22 -0.08 0.02 -0.04 3.06 2.75 4rubS1 TYR 62 HB3 -0.14 0.11 0.05 -0.04 2.98 2.95 4rubS1 TYR 62 HD2 -0.07 0.05 -0.15 -0.04 7.15 6.94 4rubS1 TYR 62 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.66 4rubS1 ASP 63 H -0.14 0.63 0.35 -0.55 8.40 8.70 4rubS1 ASP 63 HA -0.35 0.09 0.69 -0.75 4.63 4.30 4rubS1 ASP 63 HB2 -0.91 -0.08 0.00 -0.04 2.71 1.68 4rubS1 ASP 63 HB3 -0.80 0.04 0.15 -0.04 2.70 2.05 4rubS1 GLY 64 H -0.27 0.12 0.16 -0.55 8.43 7.90 4rubS1 GLY 64 HA2 0.05 0.07 0.27 -0.51 4.01 3.89 4rubS1 GLY 64 HA3 -0.03 0.17 0.48 -0.51 4.01 4.12 4rubS1 ARG 65 H -0.17 0.00 -0.08 -0.55 8.46 7.66 4rubS1 ARG 65 HA -0.24 0.12 0.46 -0.75 4.34 3.94 4rubS1 ARG 65 HB2 -0.34 -0.07 0.11 -0.04 1.90 1.56 4rubS1 ARG 65 HB3 -0.43 0.01 -0.13 -0.04 1.80 1.21 4rubS1 ARG 65 HG2 -0.25 -0.00 -0.05 -0.04 1.67 1.33 4rubS1 ARG 65 HG3 -0.22 0.00 -0.15 -0.04 1.67 1.27 4rubS1 ARG 65 HD2 -0.19 0.14 -0.04 -0.04 3.22 3.09 4rubS1 ARG 65 HD3 -0.32 -0.06 0.02 -0.04 3.22 2.82 4rubS1 TYR 66 H -0.08 -0.07 0.06 -0.55 8.29 7.65 4rubS1 TYR 66 HA 0.01 0.05 0.54 -0.75 4.56 4.40 4rubS1 TYR 66 HB2 0.01 -0.11 0.08 -0.04 3.06 3.01 4rubS1 TYR 66 HB3 0.04 0.12 -0.08 -0.04 2.98 3.02 4rubS1 TYR 66 HD2 -0.01 -0.00 0.05 -0.04 7.15 7.14 4rubS1 TYR 66 HE2 -0.02 0.01 -0.01 -0.04 6.85 6.79 4rubS1 TRP 67 H 0.34 0.12 0.13 -0.55 7.97 8.01 4rubS1 TRP 67 HA -0.05 0.08 0.54 -0.75 4.62 4.43 4rubS1 TRP 67 HB2 -0.00 -0.02 -0.08 -0.04 3.23 3.09 4rubS1 TRP 67 HB3 -0.04 0.02 -0.15 -0.04 3.23 3.02 4rubS1 TRP 67 HD1 -0.05 0.18 -0.55 -0.04 7.22 6.76 4rubS1 TRP 67 HE1 -0.19 0.20 -0.15 -0.04 10.20 10.01 4rubS1 TRP 67 HE3 0.02 -0.02 -0.40 -0.04 7.59 7.15 4rubS1 TRP 67 HZ2 -0.55 0.20 -0.03 -0.04 7.44 7.02 4rubS1 TRP 67 HZ3 0.08 -0.07 -0.32 -0.04 7.13 6.78 4rubS1 TRP 67 HH2 -0.05 -0.01 -0.11 -0.04 7.19 6.98 4rubS1 THR 68 H -0.27 0.61 0.29 -0.55 8.28 8.37 4rubS1 THR 68 HA -0.06 0.08 0.74 -0.75 4.39 4.40 4rubS1 THR 68 HB -1.26 0.03 0.12 -0.04 4.32 3.16 4rubS1 THR 68 HG23 -0.04 0.05 -0.09 -0.04 1.22 1.09 4rubS1 MET 69 H 0.06 0.11 0.19 -0.55 8.47 8.28 4rubS1 MET 69 HA 0.22 0.13 0.53 -0.75 4.52 4.66 4rubS1 MET 69 HB2 0.09 -0.05 0.11 -0.04 2.15 2.26 4rubS1 MET 69 HB3 0.08 0.00 0.07 -0.04 2.03 2.15 4rubS1 MET 69 HG2 0.10 0.18 -0.58 -0.04 2.63 2.30 4rubS1 MET 69 HG3 0.17 0.05 -0.07 -0.04 2.56 2.68 4rubS1 MET 69 HE3 0.03 0.05 0.04 -0.04 2.10 2.18 4rubS1 TRP 70 H 0.44 0.83 0.20 -0.55 7.97 8.89 4rubS1 TRP 70 HA 0.24 0.05 0.53 -0.75 4.62 4.68 4rubS1 TRP 70 HB2 0.20 -0.00 -0.13 -0.04 3.23 3.26 4rubS1 TRP 70 HB3 0.12 -0.08 -0.03 -0.04 3.23 3.20 4rubS1 TRP 70 HD1 0.03 -0.05 -0.13 -0.04 7.22 7.02 4rubS1 TRP 70 HE1 -0.02 -0.04 -0.09 -0.04 10.20 10.01 4rubS1 TRP 70 HE3 -0.78 -0.02 -0.06 -0.04 7.59 6.69 4rubS1 TRP 70 HZ2 -0.06 -0.02 -0.12 -0.04 7.44 7.20 4rubS1 TRP 70 HZ3 -0.13 0.00 -0.04 -0.04 7.13 6.92 4rubS1 TRP 70 HH2 -0.09 0.07 -0.06 -0.04 7.19 7.07 4rubS1 LYS 71 H -0.49 0.14 0.13 -0.55 8.42 7.64 4rubS1 LYS 71 HA -0.31 0.01 0.30 -0.75 4.32 3.57 4rubS1 LYS 71 HB2 -0.17 0.09 0.17 -0.04 1.87 1.92 4rubS1 LYS 71 HB3 -0.18 -0.01 0.11 -0.04 1.79 1.67 4rubS1 LYS 71 HG2 -0.56 0.01 0.02 -0.04 1.46 0.89 4rubS1 LYS 71 HG3 -1.53 -0.06 -0.14 -0.04 1.46 -0.31 4rubS1 LYS 71 HD2 0.04 0.01 -0.06 -0.04 1.69 1.64 4rubS1 LYS 71 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.53 4rubS1 LYS 71 HE2 -0.12 -0.01 -0.02 -0.04 2.99 2.80 4rubS1 LYS 71 HE3 -0.50 0.01 -0.04 -0.04 2.99 2.43 4rubS1 LEU 72 H -0.02 0.15 0.24 -0.55 8.37 8.20 4rubS1 LEU 72 HA 0.03 0.13 0.58 -0.75 4.35 4.34 4rubS1 LEU 72 HB2 0.02 -0.10 -0.03 -0.04 1.64 1.49 4rubS1 LEU 72 HB3 0.08 0.12 0.05 -0.04 1.64 1.84 4rubS1 LEU 72 HG 0.08 0.00 0.12 -0.04 1.64 1.79 4rubS1 LEU 72 HD13 0.01 0.03 0.01 -0.04 0.93 0.94 4rubS1 LEU 72 HD23 0.09 -0.01 0.01 -0.04 0.89 0.93 4rubS1 PRO 73 HA 0.00 0.06 0.61 -0.51 4.44 4.60 4rubS1 PRO 73 HB2 -0.61 0.02 -0.04 -0.04 2.28 1.60 4rubS1 PRO 73 HB3 0.08 0.01 0.03 -0.04 2.02 2.11 4rubS1 PRO 73 HG2 -0.62 0.01 0.11 -0.04 2.03 1.50 4rubS1 PRO 73 HG3 -0.19 0.05 0.07 -0.04 2.03 1.91 4rubS1 PRO 73 HD2 0.05 0.09 0.24 -0.04 3.68 4.01 4rubS1 PRO 73 HD3 0.01 0.16 0.17 -0.04 3.65 3.95 4rubS1 MET 74 H -0.01 0.46 0.30 -0.55 8.47 8.68 4rubS1 MET 74 HA 0.04 0.10 0.79 -0.75 4.52 4.70 4rubS1 MET 74 HB2 0.07 -0.04 0.11 -0.04 2.15 2.24 4rubS1 MET 74 HB3 0.07 0.04 0.08 -0.04 2.03 2.17 4rubS1 MET 74 HG2 0.05 0.32 0.22 -0.04 2.63 3.18 4rubS1 MET 74 HG3 0.06 -0.10 0.13 -0.04 2.56 2.62 4rubS1 MET 74 HE3 0.09 -0.01 -0.07 -0.04 2.10 2.07 4rubS1 PHE 75 H 0.03 0.44 0.14 -0.55 8.34 8.39 4rubS1 PHE 75 HA 0.08 0.04 0.37 -0.75 4.62 4.36 4rubS1 PHE 75 HB2 0.04 0.00 0.05 -0.04 3.15 3.20 4rubS1 PHE 75 HB3 0.04 -0.02 0.05 -0.04 3.06 3.09 4rubS1 PHE 75 HD2 0.04 0.00 0.08 -0.04 7.28 7.36 4rubS1 PHE 75 HE2 -0.02 -0.02 0.04 -0.04 7.38 7.35 4rubS1 PHE 75 HZ -0.08 -0.01 0.02 -0.04 7.32 7.21 4rubS1 GLY 76 H 0.20 0.14 0.13 -0.55 8.43 8.36 4rubS1 GLY 76 HA2 0.09 0.03 0.35 -0.51 4.01 3.98 4rubS1 GLY 76 HA3 0.10 0.04 0.35 -0.51 4.01 4.00 4rubS1 CYS 77 H 0.10 0.34 -0.66 -0.55 8.50 7.74 4rubS1 CYS 77 HA 0.06 -0.02 0.45 -0.75 4.58 4.31 4rubS1 CYS 77 HB2 0.07 -0.03 0.06 -0.04 2.97 3.02 4rubS1 CYS 77 HB3 0.07 0.35 0.07 -0.04 2.97 3.42 4rubS1 THR 78 H 0.04 -0.05 0.22 -0.55 8.28 7.94 4rubS1 THR 78 HA 0.03 0.30 0.82 -0.75 4.39 4.79 4rubS1 THR 78 HB 0.02 -0.05 0.12 -0.04 4.32 4.36 4rubS1 THR 78 HG23 0.02 0.04 -0.06 -0.04 1.22 1.18 4rubS1 ASP 79 H 0.04 -0.03 0.12 -0.55 8.40 7.98 4rubS1 ASP 79 HA 0.03 0.22 0.88 -0.75 4.63 5.01 4rubS1 ASP 79 HB2 0.03 0.11 0.10 -0.04 2.71 2.90 4rubS1 ASP 79 HB3 0.04 -0.01 0.23 -0.04 2.70 2.91 4rubS1 ALA 80 H 0.03 0.42 0.12 -0.55 8.40 8.42 4rubS1 ALA 80 HA 0.06 0.11 0.28 -0.75 4.34 4.03 4rubS1 ALA 80 HB3 0.04 0.04 -0.00 -0.04 1.41 1.45 4rubS1 THR 81 H 0.03 0.09 -0.30 -0.55 8.28 7.56 4rubS1 THR 81 HA 0.03 0.07 0.41 -0.75 4.39 4.15 4rubS1 THR 81 HB 0.02 0.05 -0.04 -0.04 4.32 4.31 4rubS1 THR 81 HG23 0.02 0.02 0.01 -0.04 1.22 1.22 4rubS1 GLN 82 H 0.04 0.32 -0.20 -0.55 8.47 8.08 4rubS1 GLN 82 HA 0.04 0.05 0.47 -0.75 4.36 4.17 4rubS1 GLN 82 HB2 0.04 0.02 0.11 -0.04 2.15 2.29 4rubS1 GLN 82 HB3 0.04 -0.08 0.18 -0.04 2.02 2.12 4rubS1 GLN 82 HG2 0.06 0.06 -0.05 -0.04 2.40 2.43 4rubS1 GLN 82 HG3 0.05 0.03 0.02 -0.04 2.39 2.44 4rubS1 GLN 82 HE21 0.06 -0.08 0.08 -0.04 6.97 6.99 4rubS1 GLN 82 HE22 0.06 0.08 0.01 -0.04 7.69 7.80 4rubS1 VAL 83 H 0.06 0.35 -0.11 -0.55 8.24 7.98 4rubS1 VAL 83 HA 0.07 0.04 0.34 -0.75 4.13 3.83 4rubS1 VAL 83 HB 0.07 0.01 0.03 -0.04 2.12 2.19 4rubS1 VAL 83 HG13 0.07 0.03 0.01 -0.04 0.97 1.04 4rubS1 VAL 83 HG23 0.08 0.00 -0.16 -0.04 0.95 0.83 4rubS1 LEU 84 H 0.05 0.37 -0.16 -0.55 8.37 8.08 4rubS1 LEU 84 HA 0.04 0.03 0.41 -0.75 4.35 4.07 4rubS1 LEU 84 HB2 0.05 0.05 0.09 -0.04 1.64 1.79 4rubS1 LEU 84 HB3 0.03 0.08 0.04 -0.04 1.64 1.74 4rubS1 LEU 84 HG 0.06 -0.00 0.03 -0.04 1.64 1.68 4rubS1 LEU 84 HD13 0.04 -0.01 -0.02 -0.04 0.93 0.89 4rubS1 LEU 84 HD23 0.02 -0.01 -0.06 -0.04 0.89 0.79 4rubS1 ALA 85 H 0.03 0.45 -0.34 -0.55 8.40 7.98 4rubS1 ALA 85 HA -0.00 -0.02 0.37 -0.75 4.34 3.93 4rubS1 ALA 85 HB3 0.03 0.17 0.18 -0.04 1.41 1.75 4rubS1 GLU 86 H 0.03 0.45 -0.13 -0.55 8.60 8.40 4rubS1 GLU 86 HA 0.05 -0.01 0.39 -0.75 4.29 3.97 4rubS1 GLU 86 HB2 0.04 0.42 0.23 -0.04 2.09 2.74 4rubS1 GLU 86 HB3 0.05 -0.04 -0.05 -0.04 1.99 1.91 4rubS1 GLU 86 HG2 0.11 0.10 0.04 -0.04 2.34 2.55 4rubS1 GLU 86 HG3 0.18 -0.02 -0.00 -0.04 2.34 2.45 4rubS1 VAL 87 H -0.06 0.43 -0.18 -0.55 8.24 7.88 4rubS1 VAL 87 HA -0.27 -0.00 0.26 -0.75 4.13 3.37 4rubS1 VAL 87 HB -0.05 0.23 0.13 -0.04 2.12 2.39 4rubS1 VAL 87 HG13 -0.08 -0.00 -0.22 -0.04 0.97 0.63 4rubS1 VAL 87 HG23 -0.00 0.01 0.01 -0.04 0.95 0.93 4rubS1 GLY 88 H -0.10 0.41 -0.29 -0.55 8.43 7.91 4rubS1 GLY 88 HA2 -0.14 -0.03 0.36 -0.51 4.01 3.68 4rubS1 GLY 88 HA3 -0.09 0.04 0.30 -0.51 4.01 3.76 4rubS1 GLU 89 H -0.12 0.57 0.01 -0.55 8.60 8.52 4rubS1 GLU 89 HA -0.08 -0.05 0.42 -0.75 4.29 3.83 4rubS1 GLU 89 HB2 0.01 -0.09 0.06 -0.04 2.09 2.04 4rubS1 GLU 89 HB3 -0.06 0.14 0.27 -0.04 1.99 2.30 4rubS1 GLU 89 HG2 0.25 -0.09 -0.01 -0.04 2.34 2.44 4rubS1 GLU 89 HG3 0.34 0.05 -0.14 -0.04 2.34 2.55 4rubS1 ALA 90 H -0.56 0.43 -0.29 -0.55 8.40 7.43 4rubS1 ALA 90 HA -0.82 0.11 0.61 -0.75 4.34 3.49 4rubS1 ALA 90 HB3 -1.54 -0.04 -0.00 -0.04 1.41 -0.22 4rubS1 LYS 91 H -0.47 0.45 -0.04 -0.55 8.42 7.82 4rubS1 LYS 91 HA -0.55 0.12 0.15 -0.75 4.32 3.28 4rubS1 LYS 91 HB2 -0.47 -0.08 -0.04 -0.04 1.87 1.23 4rubS1 LYS 91 HB3 -1.60 0.01 -0.00 -0.04 1.79 0.16 4rubS1 LYS 91 HG2 -0.39 0.21 0.22 -0.04 1.46 1.46 4rubS1 LYS 91 HG3 -0.26 -0.05 0.01 -0.04 1.46 1.11 4rubS1 LYS 91 HD2 -0.70 -0.00 -0.06 -0.04 1.69 0.88 4rubS1 LYS 91 HD3 -0.25 -0.01 -0.23 -0.04 1.68 1.14 4rubS1 LYS 91 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.96 4rubS1 LYS 91 HE3 -0.06 -0.06 -0.02 -0.04 2.99 2.81 4rubS1 LYS 92 H -0.27 0.36 -0.60 -0.55 8.42 7.36 4rubS1 LYS 92 HA -0.13 -0.06 0.45 -0.75 4.32 3.83 4rubS1 LYS 92 HB2 -0.10 -0.08 0.06 -0.04 1.87 1.70 4rubS1 LYS 92 HB3 -0.14 0.34 0.18 -0.04 1.79 2.14 4rubS1 LYS 92 HG2 -0.09 -0.02 -0.18 -0.04 1.46 1.13 4rubS1 LYS 92 HG3 -0.06 -0.09 -0.00 -0.04 1.46 1.26 4rubS1 LYS 92 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.50 4rubS1 LYS 92 HD3 -0.03 0.00 0.04 -0.04 1.68 1.64 4rubS1 LYS 92 HE2 -0.05 -0.05 -0.18 -0.04 2.99 2.68 4rubS1 LYS 92 HE3 0.01 -0.10 -0.04 -0.04 2.99 2.83 4rubS1 ALA 93 H -0.15 0.07 0.02 -0.55 8.40 7.79 4rubS1 ALA 93 HA -0.29 -0.08 0.38 -0.75 4.34 3.60 4rubS1 ALA 93 HB3 -0.27 0.06 0.18 -0.04 1.41 1.35 4rubS1 TYR 94 H -0.19 0.90 -0.60 -0.55 8.29 7.84 4rubS1 TYR 94 HA -0.03 0.07 0.73 -0.75 4.56 4.58 4rubS1 TYR 94 HB2 -0.23 0.12 0.04 -0.04 3.06 2.94 4rubS1 TYR 94 HB3 0.04 -0.13 0.06 -0.04 2.98 2.91 4rubS1 TYR 94 HD2 -0.10 0.01 -0.03 -0.04 7.15 6.99 4rubS1 TYR 94 HE2 0.14 -0.04 -0.04 -0.04 6.85 6.88 4rubS1 PRO 95 HA -0.03 0.13 0.50 -0.51 4.44 4.53 4rubS1 PRO 95 HB2 -0.00 -0.04 0.01 -0.04 2.28 2.21 4rubS1 PRO 95 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 4rubS1 PRO 95 HG2 -0.05 -0.03 0.04 -0.04 2.03 1.95 4rubS1 PRO 95 HG3 -0.08 0.19 0.13 -0.04 2.03 2.23 4rubS1 PRO 95 HD2 -0.02 0.08 -0.02 -0.04 3.68 3.68 4rubS1 PRO 95 HD3 -0.13 -0.09 -1.14 -0.04 3.65 2.24 4rubS1 GLN 96 H 0.06 0.06 -0.29 -0.55 8.47 7.75 4rubS1 GLN 96 HA -0.06 0.12 0.82 -0.75 4.36 4.49 4rubS1 GLN 96 HB2 -0.01 0.05 0.11 -0.04 2.15 2.27 4rubS1 GLN 96 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.05 4rubS1 GLN 96 HG2 0.04 0.01 0.03 -0.04 2.40 2.43 4rubS1 GLN 96 HG3 0.03 -0.04 0.01 -0.04 2.39 2.34 4rubS1 GLN 96 HE21 0.27 0.01 0.01 -0.04 6.97 7.23 4rubS1 GLN 96 HE22 0.10 -0.01 0.01 -0.04 7.69 7.75 4rubS1 ALA 97 H 0.09 0.45 -0.39 -0.55 8.40 8.01 4rubS1 ALA 97 HA 0.06 0.08 0.61 -0.75 4.34 4.33 4rubS1 ALA 97 HB3 0.16 -0.02 -0.04 -0.04 1.41 1.48 4rubS1 TRP 98 H 0.12 0.39 0.45 -0.55 7.97 8.38 4rubS1 TRP 98 HA -0.03 0.21 0.87 -0.75 4.62 4.92 4rubS1 TRP 98 HB2 -0.54 -0.09 0.16 -0.04 3.23 2.73 4rubS1 TRP 98 HB3 0.13 -0.02 0.05 -0.04 3.23 3.35 4rubS1 TRP 98 HD1 -0.26 -0.04 0.04 -0.04 7.22 6.91 4rubS1 TRP 98 HE1 0.03 -0.01 -0.03 -0.04 10.20 10.16 4rubS1 TRP 98 HE3 -0.34 0.14 -0.05 -0.04 7.59 7.30 4rubS1 TRP 98 HZ2 -1.54 0.01 -0.07 -0.04 7.44 5.80 4rubS1 TRP 98 HZ3 -0.23 -0.04 -0.29 -0.04 7.13 6.54 4rubS1 TRP 98 HH2 -0.32 -0.01 -0.09 -0.04 7.19 6.74 4rubS1 ILE 99 H 0.32 0.80 0.37 -0.55 8.25 9.19 4rubS1 ILE 99 HA 0.28 0.28 1.19 -0.75 4.18 5.17 4rubS1 ILE 99 HB 0.12 -0.07 -0.01 -0.04 1.89 1.89 4rubS1 ILE 99 HG12 0.05 0.02 -0.34 -0.04 1.49 1.18 4rubS1 ILE 99 HG13 0.22 0.05 -0.60 -0.04 1.21 0.84 4rubS1 ILE 99 HG23 -0.03 -0.00 -0.09 -0.04 0.93 0.77 4rubS1 ILE 99 HD13 -0.46 0.01 -0.24 -0.04 0.88 0.15 4rubS1 ARG 100 H 0.30 0.71 0.44 -0.55 8.46 9.36 4rubS1 ARG 100 HA 0.03 0.04 1.02 -0.75 4.34 4.67 4rubS1 ARG 100 HB2 0.21 0.02 -0.18 -0.04 1.90 1.90 4rubS1 ARG 100 HB3 0.52 0.08 0.01 -0.04 1.80 2.36 4rubS1 ARG 100 HG2 -0.07 -0.01 -0.31 -0.04 1.67 1.24 4rubS1 ARG 100 HG3 -0.16 0.01 -0.14 -0.04 1.67 1.34 4rubS1 ARG 100 HD2 0.01 -0.04 -0.15 -0.04 3.22 3.00 4rubS1 ARG 100 HD3 -0.24 -0.03 -0.17 -0.04 3.22 2.74 4rubS1 ILE 101 H -0.36 0.62 0.38 -0.55 8.25 8.34 4rubS1 ILE 101 HA -0.12 0.30 1.04 -0.75 4.18 4.64 4rubS1 ILE 101 HB -0.95 -0.01 0.12 -0.04 1.89 1.01 4rubS1 ILE 101 HG12 -0.04 0.08 -0.11 -0.04 1.49 1.38 4rubS1 ILE 101 HG13 -0.07 -0.06 -0.18 -0.04 1.21 0.85 4rubS1 ILE 101 HG23 -0.11 -0.02 -0.18 -0.04 0.93 0.59 4rubS1 ILE 101 HD13 0.12 -0.01 -0.10 -0.04 0.88 0.85 4rubS1 ILE 102 H -0.17 0.61 0.37 -0.55 8.25 8.51 4rubS1 ILE 102 HA -0.26 0.21 0.89 -0.75 4.18 4.27 4rubS1 ILE 102 HB -0.40 0.03 0.10 -0.04 1.89 1.58 4rubS1 ILE 102 HG12 -0.20 0.09 -0.05 -0.04 1.49 1.28 4rubS1 ILE 102 HG13 -0.76 -0.05 -0.28 -0.04 1.21 0.08 4rubS1 ILE 102 HG23 -0.19 -0.00 -0.16 -0.04 0.93 0.54 4rubS1 ILE 102 HD13 -0.12 0.00 -0.16 -0.04 0.88 0.56 4rubS1 GLY 103 H -0.29 0.49 0.22 -0.55 8.43 8.30 4rubS1 GLY 103 HA2 -0.11 0.29 0.80 -0.51 4.01 4.48 4rubS1 GLY 103 HA3 -0.03 0.01 0.21 -0.51 4.01 3.69 4rubS1 PHE 104 H -0.14 0.63 0.20 -0.55 8.34 8.48 4rubS1 PHE 104 HA -0.12 0.17 0.80 -0.75 4.62 4.72 4rubS1 PHE 104 HB2 0.02 -0.05 0.19 -0.04 3.15 3.27 4rubS1 PHE 104 HB3 0.01 -0.01 -0.15 -0.04 3.06 2.88 4rubS1 PHE 104 HD2 -0.06 0.07 -0.11 -0.04 7.28 7.14 4rubS1 PHE 104 HE2 -0.04 -0.00 -0.11 -0.04 7.38 7.19 4rubS1 PHE 104 HZ -0.00 0.02 -0.10 -0.04 7.32 7.19 4rubS1 ASP 105 H -0.03 0.58 0.29 -0.55 8.40 8.69 4rubS1 ASP 105 HA 0.27 0.24 0.69 -0.75 4.63 5.08 4rubS1 ASP 105 HB2 -0.12 0.12 0.08 -0.04 2.71 2.75 4rubS1 ASP 105 HB3 -0.06 -0.04 0.27 -0.04 2.70 2.83 4rubS1 ASN 106 H 0.18 0.34 0.02 -0.55 8.53 8.53 4rubS1 ASN 106 HA 0.08 0.05 0.32 -0.75 4.76 4.46 4rubS1 ASN 106 HB2 0.09 0.04 0.11 -0.04 2.88 3.07 4rubS1 ASN 106 HB3 0.15 0.02 0.11 -0.04 2.79 3.04 4rubS1 ASN 106 HD21 0.13 0.06 0.04 -0.04 7.03 7.22 4rubS1 ASN 106 HD22 0.18 0.04 0.10 -0.04 7.74 8.02 4rubS1 VAL 107 H 0.10 0.04 -0.46 -0.55 8.24 7.37 4rubS1 VAL 107 HA 0.05 0.18 0.67 -0.75 4.13 4.28 4rubS1 VAL 107 HB 0.08 -0.02 -0.02 -0.04 2.12 2.12 4rubS1 VAL 107 HG13 0.04 0.01 -0.06 -0.04 0.97 0.92 4rubS1 VAL 107 HG23 0.08 -0.01 -0.00 -0.04 0.95 0.98 4rubS1 ARG 108 H 0.06 0.08 0.04 -0.55 8.46 8.09 4rubS1 ARG 108 HA 0.03 0.22 0.75 -0.75 4.34 4.58 4rubS1 ARG 108 HB2 0.02 -0.04 0.05 -0.04 1.90 1.89 4rubS1 ARG 108 HB3 0.01 0.04 0.01 -0.04 1.80 1.82 4rubS1 ARG 108 HG2 0.03 0.05 0.00 -0.04 1.67 1.71 4rubS1 ARG 108 HG3 0.06 -0.07 -0.03 -0.04 1.67 1.59 4rubS1 ARG 108 HD2 0.06 0.02 -0.01 -0.04 3.22 3.25 4rubS1 ARG 108 HD3 0.04 -0.02 0.01 -0.04 3.22 3.20 4rubS1 GLN 109 H 0.05 0.17 -0.06 -0.55 8.47 8.09 4rubS1 GLN 109 HA 0.05 -0.02 0.19 -0.75 4.36 3.83 4rubS1 GLN 109 HB2 0.02 0.09 -0.38 -0.04 2.15 1.84 4rubS1 GLN 109 HB3 0.02 -0.01 0.27 -0.04 2.02 2.26 4rubS1 GLN 109 HG2 0.02 -0.06 -0.01 -0.04 2.40 2.31 4rubS1 GLN 109 HG3 0.02 0.10 -0.09 -0.04 2.39 2.38 4rubS1 GLN 109 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.88 4rubS1 GLN 109 HE22 0.01 0.05 -0.07 -0.04 7.69 7.64 4rubS1 VAL 110 H -0.00 0.13 0.02 -0.55 8.24 7.84 4rubS1 VAL 110 HA -0.01 0.26 0.82 -0.75 4.13 4.44 4rubS1 VAL 110 HB -0.05 0.02 0.09 -0.04 2.12 2.14 4rubS1 VAL 110 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 4rubS1 VAL 110 HG23 -0.14 0.03 -0.42 -0.04 0.95 0.38 4rubS1 GLN 111 H -0.08 0.24 0.09 -0.55 8.47 8.17 4rubS1 GLN 111 HA -0.25 0.07 0.62 -0.75 4.36 4.05 4rubS1 GLN 111 HB2 -0.15 0.01 0.13 -0.04 2.15 2.10 4rubS1 GLN 111 HB3 -0.26 0.07 0.06 -0.04 2.02 1.85 4rubS1 GLN 111 HG2 -0.48 -0.03 -0.11 -0.04 2.40 1.75 4rubS1 GLN 111 HG3 0.02 -0.03 -0.13 -0.04 2.39 2.22 4rubS1 GLN 111 HE21 0.05 0.02 -0.08 -0.04 6.97 6.92 4rubS1 GLN 111 HE22 0.28 -0.01 -0.10 -0.04 7.69 7.82 4rubS1 CYS 112 H -0.52 0.66 0.33 -0.55 8.50 8.43 4rubS1 CYS 112 HA -0.45 0.09 0.62 -0.75 4.58 4.09 4rubS1 CYS 112 HB2 -1.89 0.06 0.04 -0.04 2.97 1.14 4rubS1 CYS 112 HB3 -2.24 0.00 0.04 -0.04 2.97 0.74 4rubS1 ILE 113 H -0.33 0.16 0.09 -0.55 8.25 7.62 4rubS1 ILE 113 HA -0.04 0.16 0.52 -0.75 4.18 4.06 4rubS1 ILE 113 HB 0.12 0.17 -0.24 -0.04 1.89 1.90 4rubS1 ILE 113 HG12 0.45 -0.01 -0.21 -0.04 1.49 1.68 4rubS1 ILE 113 HG13 0.25 -0.07 0.09 -0.04 1.21 1.44 4rubS1 ILE 113 HG23 0.11 -0.02 -0.20 -0.04 0.93 0.78 4rubS1 ILE 113 HD13 0.40 0.01 -0.07 -0.04 0.88 1.18 4rubS1 SER 114 H 0.10 0.32 0.09 -0.55 8.46 8.43 4rubS1 SER 114 HA -0.25 0.35 0.71 -0.75 4.49 4.54 4rubS1 SER 114 HB2 -0.18 0.16 0.14 -0.04 3.95 4.02 4rubS1 SER 114 HB3 -0.11 -0.06 -0.14 -0.04 3.93 3.58 4rubS1 PHE 115 H -0.47 0.58 0.35 -0.55 8.34 8.25 4rubS1 PHE 115 HA 0.03 0.23 0.57 -0.75 4.62 4.70 4rubS1 PHE 115 HB2 0.05 0.09 0.08 -0.04 3.15 3.33 4rubS1 PHE 115 HB3 0.03 0.03 0.07 -0.04 3.06 3.16 4rubS1 PHE 115 HD2 0.04 0.07 -0.32 -0.04 7.28 7.03 4rubS1 PHE 115 HE2 0.07 -0.01 -0.17 -0.04 7.38 7.23 4rubS1 PHE 115 HZ 0.07 -0.06 -0.16 -0.04 7.32 7.12 4rubS1 ILE 116 H 0.20 0.25 0.18 -0.55 8.25 8.33 4rubS1 ILE 116 HA 0.09 0.09 0.89 -0.75 4.18 4.50 4rubS1 ILE 116 HB 0.12 0.04 0.08 -0.04 1.89 2.09 4rubS1 ILE 116 HG12 0.06 -0.12 -0.16 -0.04 1.49 1.22 4rubS1 ILE 116 HG13 0.24 0.15 0.04 -0.04 1.21 1.60 4rubS1 ILE 116 HG23 -0.02 0.01 -0.00 -0.04 0.93 0.87 4rubS1 ILE 116 HD13 0.12 0.01 -0.04 -0.04 0.88 0.92 4rubS1 ALA 117 H 0.11 0.57 0.48 -0.55 8.40 9.01 4rubS1 ALA 117 HA 0.21 0.10 0.68 -0.75 4.34 4.58 4rubS1 ALA 117 HB3 0.09 -0.01 -0.04 -0.04 1.41 1.40 4rubS1 TYR 118 H 0.16 0.27 0.11 -0.55 8.29 8.28 4rubS1 TYR 118 HA -0.03 0.02 0.57 -0.75 4.56 4.36 4rubS1 TYR 118 HB2 -0.04 0.17 -0.26 -0.04 3.06 2.89 4rubS1 TYR 118 HB3 -0.03 -0.12 -0.16 -0.04 2.98 2.63 4rubS1 TYR 118 HD2 -0.08 -0.11 -0.17 -0.04 7.15 6.76 4rubS1 TYR 118 HE2 -0.12 0.06 -0.11 -0.04 6.85 6.65 4rubS1 LYS 119 H -0.42 0.12 0.17 -0.55 8.42 7.73 4rubS1 LYS 119 HA -0.52 0.11 0.82 -0.75 4.32 3.97 4rubS1 LYS 119 HB2 -0.25 0.05 0.00 -0.04 1.87 1.63 4rubS1 LYS 119 HB3 -0.30 0.03 0.12 -0.04 1.79 1.61 4rubS1 LYS 119 HG2 -0.27 -0.05 -0.06 -0.04 1.46 1.04 4rubS1 LYS 119 HG3 -0.19 -0.04 0.07 -0.04 1.46 1.27 4rubS1 LYS 119 HD2 0.06 -0.22 0.02 -0.04 1.69 1.51 4rubS1 LYS 119 HD3 -0.38 0.05 -0.02 -0.04 1.68 1.29 4rubS1 LYS 119 HE2 0.10 0.07 0.00 -0.04 2.99 3.12 4rubS1 LYS 119 HE3 -0.03 -0.06 -0.01 -0.04 2.99 2.85 4rubS1 PRO 120 HA -0.40 0.20 0.53 -0.51 4.44 4.26 4rubS1 PRO 120 HB2 -0.31 -0.08 0.09 -0.04 2.28 1.94 4rubS1 PRO 120 HB3 -0.39 0.18 -0.13 -0.04 2.02 1.64 4rubS1 PRO 120 HG2 -0.82 -0.01 -0.21 -0.04 2.03 0.96 4rubS1 PRO 120 HG3 -1.80 0.11 -0.12 -0.04 2.03 0.18 4rubS1 PRO 120 HD2 -1.58 -0.04 0.13 -0.04 3.68 2.15 4rubS1 PRO 120 HD3 -1.82 0.16 0.12 -0.04 3.65 2.07 4rubS1 GLU 121 H -0.15 0.18 0.14 -0.55 8.60 8.23 4rubS1 GLU 121 HA -0.11 -0.04 0.34 -0.75 4.29 3.73 4rubS1 GLU 121 HB2 -0.07 0.02 0.18 -0.04 2.09 2.18 4rubS1 GLU 121 HB3 -0.06 0.03 -0.07 -0.04 1.99 1.85 4rubS1 GLU 121 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.26 4rubS1 GLU 121 HG3 -0.04 0.03 0.06 -0.04 2.34 2.35 4rubS1 GLY 122 H -0.09 0.06 0.19 -0.55 8.43 8.04 4rubS1 GLY 122 HA2 -0.12 -0.01 0.33 -0.51 4.01 3.69 4rubS1 GLY 122 HA3 -0.20 0.11 0.56 -0.51 4.01 3.97 4rubS1 TYR 123 H 0.00 -0.02 0.02 -0.55 8.29 7.74 4rubS1 TYR 123 HA 0.18 0.13 0.35 -0.75 4.56 4.46 4rubS1 TYR 123 HB2 -0.05 0.15 -0.10 -0.04 3.06 3.02 4rubS1 TYR 123 HB3 0.48 -0.01 0.01 -0.04 2.98 3.41 4rubS1 TYR 123 HD2 0.16 0.01 -0.29 -0.04 7.15 6.98 4rubS1 TYR 123 HE2 0.23 -0.04 -0.07 -0.04 6.85 6.94