============================================================================= 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. HIS 8 0.900 17.898 6.332 44.531 -99.200 -91.000 PHE 16 1.000 25.002 15.419 56.592 -99.200 -91.000 TRP 22 1.040 27.289 6.601 48.576 -99.200 -91.000 TRP6 22 1.020 25.124 7.497 48.804 -99.200 -91.000 HIS 23 0.900 35.366 6.084 49.083 -99.200 -91.000 HIS 30 0.900 27.713 2.012 37.001 -99.200 -91.000 HIS 38 0.900 30.663 8.539 26.320 -99.200 -91.000 PHE 47 1.000 34.405 22.409 38.873 -99.200 -91.000 PHE 68 1.000 32.551 27.665 36.945 -99.200 -91.000 HIS 77 0.900 26.817 31.224 32.566 -99.200 -91.000 TYR 83 0.840 16.847 20.590 26.681 -99.200 -91.000 HIS 88 0.900 24.933 8.511 26.786 -99.200 -91.000 PHE 90 1.000 26.465 9.154 30.573 -99.200 -91.000 PHE 92 1.000 28.808 13.142 37.805 -99.200 -91.000 PHE 98 1.000 20.827 13.963 39.809 -99.200 -91.000 TYR 109 0.840 23.057 4.505 31.815 -99.200 -91.000 PHE 117 1.000 24.800 5.431 53.570 -99.200 -91.000 PHE 122 1.000 16.456 13.419 51.017 -99.200 -91.000 PHE 123 1.000 16.957 10.743 40.834 -99.200 -91.000 TYR 126 0.840 13.230 6.538 40.640 -99.200 -91.000 PHE 128 1.000 11.612 0.913 39.693 -99.200 -91.000 TRP 131 1.040 11.353 6.586 35.127 -99.200 -91.000 TRP6 131 1.020 12.714 7.579 33.487 -99.200 -91.000 HIS 149 0.900 27.710 -1.760 45.277 -99.200 -91.000 PHE 151 1.000 26.975 -0.765 39.711 -99.200 -91.000 HIS 153 0.900 20.177 1.729 30.488 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3frdX1 THR 1 HA 0.04 -0.10 0.26 -0.75 4.39 3.84 3frdX1 THR 1 HB -0.03 -0.08 0.06 -0.04 4.32 4.23 3frdX1 THR 1 HG23 -0.17 -0.01 -0.12 -0.04 1.22 0.87 3frdX1 LEU 2 H 0.09 0.08 0.14 -0.55 8.37 8.14 3frdX1 LEU 2 HA 0.03 0.42 1.01 -0.75 4.35 5.05 3frdX1 LEU 2 HB2 0.11 0.07 -0.03 -0.04 1.64 1.74 3frdX1 LEU 2 HB3 0.12 -0.12 0.24 -0.04 1.64 1.84 3frdX1 LEU 2 HG 0.10 -0.07 -0.13 -0.04 1.64 1.49 3frdX1 LEU 2 HD13 0.03 0.07 -0.03 -0.04 0.93 0.96 3frdX1 LEU 2 HD23 0.19 0.01 -0.12 -0.04 0.89 0.93 3frdX1 SER 3 H -0.15 0.74 0.39 -0.55 8.46 8.89 3frdX1 SER 3 HA 0.14 0.20 1.11 -0.75 4.49 5.19 3frdX1 SER 3 HB2 -0.41 0.00 -0.05 -0.04 3.95 3.45 3frdX1 SER 3 HB3 0.35 0.05 -0.03 -0.04 3.93 4.26 3frdX1 ILE 4 H 0.15 0.51 0.43 -0.55 8.25 8.79 3frdX1 ILE 4 HA 0.29 0.19 0.99 -0.75 4.18 4.90 3frdX1 ILE 4 HB 0.06 0.02 0.19 -0.04 1.89 2.12 3frdX1 ILE 4 HG12 0.49 -0.00 0.02 -0.04 1.49 1.95 3frdX1 ILE 4 HG13 0.24 -0.00 -0.04 -0.04 1.21 1.37 3frdX1 ILE 4 HG23 -0.00 -0.01 -0.25 -0.04 0.93 0.62 3frdX1 ILE 4 HD13 0.21 0.00 -0.07 -0.04 0.88 0.99 3frdX1 LEU 5 H 0.40 0.76 0.24 -0.55 8.37 9.22 3frdX1 LEU 5 HA 0.24 0.25 0.79 -0.75 4.35 4.88 3frdX1 LEU 5 HB2 0.35 0.01 -0.09 -0.04 1.64 1.87 3frdX1 LEU 5 HB3 0.46 -0.01 0.05 -0.04 1.64 2.10 3frdX1 LEU 5 HG 0.26 -0.06 -0.17 -0.04 1.64 1.64 3frdX1 LEU 5 HD13 0.07 0.03 0.02 -0.04 0.93 1.01 3frdX1 LEU 5 HD23 -0.27 -0.00 -0.06 -0.04 0.89 0.52 3frdX1 VAL 6 H 0.04 0.67 0.27 -0.55 8.24 8.67 3frdX1 VAL 6 HA 0.05 0.11 0.70 -0.75 4.13 4.23 3frdX1 VAL 6 HB -0.58 0.05 -0.30 -0.04 2.12 1.24 3frdX1 VAL 6 HG13 -0.85 -0.01 -0.22 -0.04 0.97 -0.15 3frdX1 VAL 6 HG23 -0.19 -0.01 -0.16 -0.04 0.95 0.56 3frdX1 ALA 7 H 0.07 0.21 0.19 -0.55 8.40 8.32 3frdX1 ALA 7 HA -0.15 0.27 0.89 -0.75 4.34 4.60 3frdX1 ALA 7 HB3 0.10 -0.01 0.10 -0.04 1.41 1.56 3frdX1 HIS 8 H -0.39 0.63 0.30 -0.55 8.41 8.40 3frdX1 HIS 8 HA 0.17 0.38 0.77 -0.75 4.63 5.19 3frdX1 HIS 8 HB2 0.06 -0.11 -0.09 -0.04 3.26 3.09 3frdX1 HIS 8 HB3 -0.11 -0.03 -0.24 -0.04 3.20 2.78 3frdX1 HIS 8 HD2 -0.67 -0.02 -0.17 -0.04 6.97 6.07 3frdX1 HIS 8 HE1 0.03 -0.01 -0.11 -0.04 7.75 7.62 3frdX1 ASP 9 H 0.22 0.32 0.24 -0.55 8.40 8.64 3frdX1 ASP 9 HA -0.13 0.33 0.92 -0.75 4.63 4.99 3frdX1 ASP 9 HB2 0.21 0.26 0.25 -0.04 2.71 3.39 3frdX1 ASP 9 HB3 0.13 0.01 0.09 -0.04 2.70 2.89 3frdX1 LEU 10 H 0.09 0.61 0.40 -0.55 8.37 8.92 3frdX1 LEU 10 HA 0.09 0.09 0.37 -0.75 4.35 4.15 3frdX1 LEU 10 HB2 0.06 -0.02 0.03 -0.04 1.64 1.67 3frdX1 LEU 10 HB3 0.05 0.00 0.04 -0.04 1.64 1.69 3frdX1 LEU 10 HG 0.02 0.09 0.20 -0.04 1.64 1.91 3frdX1 LEU 10 HD13 0.00 -0.01 -0.24 -0.04 0.93 0.64 3frdX1 LEU 10 HD23 0.01 -0.00 -0.04 -0.04 0.89 0.82 3frdX1 GLN 11 H 0.14 -0.05 -0.32 -0.55 8.47 7.69 3frdX1 GLN 11 HA 0.10 0.26 0.79 -0.75 4.36 4.76 3frdX1 GLN 11 HB2 0.19 -0.07 0.06 -0.04 2.15 2.29 3frdX1 GLN 11 HB3 0.20 0.05 0.13 -0.04 2.02 2.36 3frdX1 GLN 11 HG2 0.08 0.11 -0.14 -0.04 2.40 2.41 3frdX1 GLN 11 HG3 0.09 -0.11 -0.18 -0.04 2.39 2.16 3frdX1 GLN 11 HE21 0.08 0.03 -0.03 -0.04 6.97 7.00 3frdX1 GLN 11 HE22 0.13 -0.04 0.02 -0.04 7.69 7.75 3frdX1 ARG 12 H 0.12 0.51 -0.32 -0.55 8.46 8.22 3frdX1 ARG 12 HA -0.15 0.08 0.24 -0.75 4.34 3.75 3frdX1 ARG 12 HB2 0.15 0.22 -0.26 -0.04 1.90 1.96 3frdX1 ARG 12 HB3 0.15 0.03 0.24 -0.04 1.80 2.18 3frdX1 ARG 12 HG2 -0.71 -0.04 -0.09 -0.04 1.67 0.78 3frdX1 ARG 12 HG3 -0.27 0.02 -0.21 -0.04 1.67 1.17 3frdX1 ARG 12 HD2 0.11 0.25 -0.47 -0.04 3.22 3.06 3frdX1 ARG 12 HD3 -0.08 -0.04 -0.15 -0.04 3.22 2.91 3frdX1 VAL 13 H 0.06 -0.06 -0.22 -0.55 8.24 7.47 3frdX1 VAL 13 HA -0.72 0.22 0.80 -0.75 4.13 3.68 3frdX1 VAL 13 HB 0.13 -0.14 0.08 -0.04 2.12 2.15 3frdX1 VAL 13 HG13 -0.09 0.02 -0.19 -0.04 0.97 0.67 3frdX1 VAL 13 HG23 -0.36 0.05 -0.05 -0.04 0.95 0.56 3frdX1 ILE 14 H -0.12 0.56 0.44 -0.55 8.25 8.58 3frdX1 ILE 14 HA 0.25 0.30 0.95 -0.75 4.18 4.93 3frdX1 ILE 14 HB 0.18 0.02 0.10 -0.04 1.89 2.15 3frdX1 ILE 14 HG12 0.15 -0.01 -0.43 -0.04 1.49 1.16 3frdX1 ILE 14 HG13 0.07 -0.02 -0.26 -0.04 1.21 0.95 3frdX1 ILE 14 HG23 0.24 0.06 -0.17 -0.04 0.93 1.01 3frdX1 ILE 14 HD13 0.35 -0.03 -0.17 -0.04 0.88 0.99 3frdX1 GLY 15 H -0.12 0.21 0.34 -0.55 8.43 8.31 3frdX1 GLY 15 HA2 -0.22 0.37 0.89 -0.51 4.01 4.54 3frdX1 GLY 15 HA3 -0.08 -0.08 0.21 -0.51 4.01 3.55 3frdX1 PHE 16 H -0.07 0.98 0.26 -0.55 8.34 8.95 3frdX1 PHE 16 HA -0.06 -0.14 0.38 -0.75 4.62 4.04 3frdX1 PHE 16 HB2 -0.08 0.18 0.16 -0.04 3.15 3.38 3frdX1 PHE 16 HB3 -0.10 0.07 0.03 -0.04 3.06 3.02 3frdX1 PHE 16 HD2 -0.01 -0.06 -0.13 -0.04 7.28 7.03 3frdX1 PHE 16 HE2 0.01 0.03 -0.10 -0.04 7.38 7.28 3frdX1 PHE 16 HZ 0.01 0.01 -0.06 -0.04 7.32 7.25 3frdX1 GLU 17 H -0.55 0.11 0.04 -0.55 8.60 7.66 3frdX1 GLU 17 HA -0.31 0.02 0.32 -0.75 4.29 3.57 3frdX1 GLU 17 HB2 -0.49 0.12 -0.12 -0.04 2.09 1.55 3frdX1 GLU 17 HB3 -0.28 0.06 0.17 -0.04 1.99 1.89 3frdX1 GLU 17 HG2 -0.45 0.01 0.05 -0.04 2.34 1.91 3frdX1 GLU 17 HG3 -1.54 -0.08 -0.02 -0.04 2.34 0.66 3frdX1 ASN 18 H -0.13 -0.04 -0.23 -0.55 8.53 7.59 3frdX1 ASN 18 HA -0.08 -0.10 0.18 -0.75 4.76 4.01 3frdX1 ASN 18 HB2 -0.09 0.16 -0.33 -0.04 2.88 2.58 3frdX1 ASN 18 HB3 -0.07 0.08 0.13 -0.04 2.79 2.89 3frdX1 ASN 18 HD21 -0.04 -0.04 -0.05 -0.04 7.03 6.85 3frdX1 ASN 18 HD22 -0.06 0.10 -0.12 -0.04 7.74 7.62 3frdX1 GLN 19 H -0.12 0.45 -0.70 -0.55 8.47 7.55 3frdX1 GLN 19 HA -0.12 0.17 0.61 -0.75 4.36 4.27 3frdX1 GLN 19 HB2 -0.09 0.05 -0.05 -0.04 2.15 2.02 3frdX1 GLN 19 HB3 -0.11 -0.00 0.14 -0.04 2.02 2.00 3frdX1 GLN 19 HG2 -0.08 0.08 0.04 -0.04 2.40 2.40 3frdX1 GLN 19 HG3 -0.09 0.11 -0.23 -0.04 2.39 2.14 3frdX1 GLN 19 HE21 -0.04 -0.07 -0.01 -0.04 6.97 6.81 3frdX1 GLN 19 HE22 -0.07 0.08 0.01 -0.04 7.69 7.67 3frdX1 LEU 20 H -0.21 0.17 0.13 -0.55 8.37 7.92 3frdX1 LEU 20 HA -0.64 0.15 0.74 -0.75 4.35 3.85 3frdX1 LEU 20 HB2 -0.36 0.06 0.16 -0.04 1.64 1.45 3frdX1 LEU 20 HB3 -1.10 -0.06 0.06 -0.04 1.64 0.50 3frdX1 LEU 20 HG -0.21 -0.04 0.07 -0.04 1.64 1.41 3frdX1 LEU 20 HD13 -0.06 -0.00 0.02 -0.04 0.93 0.85 3frdX1 LEU 20 HD23 -0.26 0.04 0.09 -0.04 0.89 0.72 3frdX1 PRO 21 HA -0.16 0.14 0.43 -0.51 4.44 4.35 3frdX1 PRO 21 HB2 -0.33 -0.04 -0.14 -0.04 2.28 1.72 3frdX1 PRO 21 HB3 -0.04 0.10 0.04 -0.04 2.02 2.07 3frdX1 PRO 21 HG2 -0.42 -0.03 -0.21 -0.04 2.03 1.33 3frdX1 PRO 21 HG3 -0.23 0.01 -0.23 -0.04 2.03 1.54 3frdX1 PRO 21 HD2 -2.58 0.08 0.02 -0.04 3.68 1.16 3frdX1 PRO 21 HD3 -0.82 0.18 0.11 -0.04 3.65 3.07 3frdX1 TRP 22 H -1.40 0.09 -0.28 -0.55 7.97 5.84 3frdX1 TRP 22 HA -0.03 0.20 0.81 -0.75 4.62 4.84 3frdX1 TRP 22 HB2 -0.16 0.02 -0.13 -0.04 3.23 2.91 3frdX1 TRP 22 HB3 -0.77 -0.00 -0.14 -0.04 3.23 2.28 3frdX1 TRP 22 HD1 -0.17 -0.06 -0.33 -0.04 7.22 6.62 3frdX1 TRP 22 HE1 -0.14 0.02 -0.07 -0.04 10.20 9.96 3frdX1 TRP 22 HE3 -1.82 -0.01 -0.22 -0.04 7.59 5.50 3frdX1 TRP 22 HZ2 -0.13 0.12 -0.11 -0.04 7.44 7.28 3frdX1 TRP 22 HZ3 -0.29 -0.09 -0.15 -0.04 7.13 6.56 3frdX1 TRP 22 HH2 -0.12 0.30 -0.05 -0.04 7.19 7.29 3frdX1 HIS 23 H 0.27 0.19 0.10 -0.55 8.41 8.42 3frdX1 HIS 23 HA 0.10 0.20 0.72 -0.75 4.63 4.89 3frdX1 HIS 23 HB2 0.04 0.06 0.01 -0.04 3.26 3.33 3frdX1 HIS 23 HB3 0.06 0.00 0.11 -0.04 3.20 3.33 3frdX1 HIS 23 HD2 0.03 0.03 -0.04 -0.04 6.97 6.95 3frdX1 HIS 23 HE1 0.01 0.04 -0.01 -0.04 7.75 7.74 3frdX1 LEU 24 H -0.34 0.23 -0.14 -0.55 8.37 7.58 3frdX1 LEU 24 HA -0.15 0.20 0.84 -0.75 4.35 4.49 3frdX1 LEU 24 HB2 -0.04 0.01 -0.34 -0.04 1.64 1.22 3frdX1 LEU 24 HB3 -0.11 -0.06 0.09 -0.04 1.64 1.52 3frdX1 LEU 24 HG -0.57 -0.12 -0.07 -0.04 1.64 0.84 3frdX1 LEU 24 HD13 -0.32 0.05 0.03 -0.04 0.93 0.65 3frdX1 LEU 24 HD23 -0.60 0.03 -0.16 -0.04 0.89 0.12 3frdX1 PRO 25 HA -0.14 0.10 0.42 -0.51 4.44 4.30 3frdX1 PRO 25 HB2 -0.01 -0.00 0.03 -0.04 2.28 2.26 3frdX1 PRO 25 HB3 0.00 0.08 0.07 -0.04 2.02 2.13 3frdX1 PRO 25 HG2 0.02 0.08 0.06 -0.04 2.03 2.15 3frdX1 PRO 25 HG3 -0.01 0.05 0.07 -0.04 2.03 2.10 3frdX1 PRO 25 HD2 -0.08 0.14 0.22 -0.04 3.68 3.93 3frdX1 PRO 25 HD3 -0.23 0.19 -0.05 -0.04 3.65 3.52 3frdX1 ASN 26 H -0.04 0.18 -0.20 -0.55 8.53 7.93 3frdX1 ASN 26 HA 0.06 0.08 0.29 -0.75 4.76 4.44 3frdX1 ASN 26 HB2 0.03 -0.01 0.04 -0.04 2.88 2.90 3frdX1 ASN 26 HB3 0.24 0.05 -0.15 -0.04 2.79 2.89 3frdX1 ASN 26 HD21 0.12 0.03 0.01 -0.04 7.03 7.15 3frdX1 ASN 26 HD22 0.22 -0.00 -0.01 -0.04 7.74 7.91 3frdX1 ASP 27 H -0.03 0.27 -0.36 -0.55 8.40 7.73 3frdX1 ASP 27 HA 0.32 0.10 0.46 -0.75 4.63 4.75 3frdX1 ASP 27 HB2 -0.06 -0.03 -0.01 -0.04 2.71 2.58 3frdX1 ASP 27 HB3 0.02 0.11 0.03 -0.04 2.70 2.81 3frdX1 LEU 28 H 0.02 0.36 -0.09 -0.55 8.37 8.11 3frdX1 LEU 28 HA 0.08 0.08 0.66 -0.75 4.35 4.42 3frdX1 LEU 28 HB2 0.01 0.09 0.16 -0.04 1.64 1.87 3frdX1 LEU 28 HB3 0.04 0.03 0.06 -0.04 1.64 1.72 3frdX1 LEU 28 HG 0.03 -0.03 0.01 -0.04 1.64 1.60 3frdX1 LEU 28 HD13 -0.03 -0.02 -0.04 -0.04 0.93 0.81 3frdX1 LEU 28 HD23 0.07 0.01 -0.00 -0.04 0.89 0.93 3frdX1 LYS 29 H 0.03 0.59 0.00 -0.55 8.42 8.49 3frdX1 LYS 29 HA -0.00 0.05 0.55 -0.75 4.32 4.17 3frdX1 LYS 29 HB2 0.02 -0.03 0.05 -0.04 1.87 1.87 3frdX1 LYS 29 HB3 0.04 0.22 0.12 -0.04 1.79 2.12 3frdX1 LYS 29 HG2 -0.01 0.02 -0.15 -0.04 1.46 1.28 3frdX1 LYS 29 HG3 -0.01 -0.01 0.03 -0.04 1.46 1.44 3frdX1 LYS 29 HD2 0.02 -0.05 -0.04 -0.04 1.69 1.58 3frdX1 LYS 29 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.62 3frdX1 LYS 29 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 3frdX1 LYS 29 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 3frdX1 HIS 30 H 0.12 0.26 -0.38 -0.55 8.41 7.87 3frdX1 HIS 30 HA -0.20 0.03 0.37 -0.75 4.63 4.07 3frdX1 HIS 30 HB2 -0.21 0.02 0.11 -0.04 3.26 3.14 3frdX1 HIS 30 HB3 0.03 0.20 0.19 -0.04 3.20 3.57 3frdX1 HIS 30 HD2 0.08 0.02 -0.16 -0.04 6.97 6.86 3frdX1 HIS 30 HE1 -0.18 0.01 -0.11 -0.04 7.75 7.42 3frdX1 VAL 31 H 0.05 0.43 -0.18 -0.55 8.24 7.98 3frdX1 VAL 31 HA -0.21 0.03 0.36 -0.75 4.13 3.55 3frdX1 VAL 31 HB 0.05 0.09 0.17 -0.04 2.12 2.39 3frdX1 VAL 31 HG13 0.07 -0.00 -0.16 -0.04 0.97 0.83 3frdX1 VAL 31 HG23 0.17 0.07 0.02 -0.04 0.95 1.17 3frdX1 LYS 32 H -0.06 0.57 -0.21 -0.55 8.42 8.17 3frdX1 LYS 32 HA -0.11 0.01 0.35 -0.75 4.32 3.81 3frdX1 LYS 32 HB2 -0.04 0.08 0.14 -0.04 1.87 2.01 3frdX1 LYS 32 HB3 -0.06 0.10 0.15 -0.04 1.79 1.94 3frdX1 LYS 32 HG2 -0.06 0.01 -0.10 -0.04 1.46 1.27 3frdX1 LYS 32 HG3 -0.04 0.01 0.02 -0.04 1.46 1.40 3frdX1 LYS 32 HD2 -0.02 -0.04 -0.01 -0.04 1.69 1.58 3frdX1 LYS 32 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 3frdX1 LYS 32 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.94 3frdX1 LYS 32 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.91 3frdX1 LYS 33 H -0.15 0.53 -0.22 -0.55 8.42 8.03 3frdX1 LYS 33 HA -0.11 0.00 0.34 -0.75 4.32 3.80 3frdX1 LYS 33 HB2 -0.14 0.10 0.14 -0.04 1.87 1.93 3frdX1 LYS 33 HB3 -0.24 0.04 0.01 -0.04 1.79 1.56 3frdX1 LYS 33 HG2 -0.09 0.02 0.01 -0.04 1.46 1.37 3frdX1 LYS 33 HG3 -0.07 -0.05 0.01 -0.04 1.46 1.30 3frdX1 LYS 33 HD2 -0.08 -0.05 -0.04 -0.04 1.69 1.48 3frdX1 LYS 33 HD3 -0.12 0.02 -0.06 -0.04 1.68 1.47 3frdX1 LYS 33 HE2 -0.04 -0.04 -0.04 -0.04 2.99 2.83 3frdX1 LYS 33 HE3 -0.05 0.03 -0.04 -0.04 2.99 2.89 3frdX1 LEU 34 H -0.40 0.44 -0.19 -0.55 8.37 7.67 3frdX1 LEU 34 HA -0.38 0.00 0.30 -0.75 4.35 3.53 3frdX1 LEU 34 HB2 -0.67 0.07 0.11 -0.04 1.64 1.11 3frdX1 LEU 34 HB3 -0.97 -0.05 -0.05 -0.04 1.64 0.53 3frdX1 LEU 34 HG -0.66 0.01 0.00 -0.04 1.64 0.94 3frdX1 LEU 34 HD13 -0.67 -0.03 -0.08 -0.04 0.93 0.10 3frdX1 LEU 34 HD23 -0.58 -0.01 -0.04 -0.04 0.89 0.22 3frdX1 SER 35 H -0.37 0.34 -0.31 -0.55 8.46 7.57 3frdX1 SER 35 HA -0.64 0.12 0.37 -0.75 4.49 3.58 3frdX1 SER 35 HB2 -0.40 -0.09 -0.14 -0.04 3.95 3.29 3frdX1 SER 35 HB3 -0.73 -0.07 -0.10 -0.04 3.93 2.99 3frdX1 THR 36 H -0.13 0.48 0.02 -0.55 8.28 8.10 3frdX1 THR 36 HA -0.03 0.00 0.43 -0.75 4.39 4.04 3frdX1 THR 36 HB -0.03 0.07 0.14 -0.04 4.32 4.46 3frdX1 THR 36 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 3frdX1 GLY 37 H -0.02 0.46 0.49 -0.55 8.43 8.81 3frdX1 GLY 37 HA2 -0.10 -0.06 0.44 -0.51 4.01 3.78 3frdX1 GLY 37 HA3 -0.17 0.05 0.57 -0.51 4.01 3.95 3frdX1 HIS 38 H 0.12 0.48 -0.03 -0.55 8.41 8.44 3frdX1 HIS 38 HA 0.04 0.11 0.93 -0.75 4.63 4.95 3frdX1 HIS 38 HB2 0.15 0.06 0.13 -0.04 3.26 3.56 3frdX1 HIS 38 HB3 0.14 0.20 0.37 -0.04 3.20 3.87 3frdX1 HIS 38 HD2 0.19 -0.19 0.10 -0.04 6.97 7.03 3frdX1 HIS 38 HE1 0.03 0.00 -0.04 -0.04 7.75 7.70 3frdX1 THR 39 H 0.23 0.52 0.34 -0.55 8.28 8.83 3frdX1 THR 39 HA 0.02 0.22 1.04 -0.75 4.39 4.92 3frdX1 THR 39 HB 0.06 0.12 0.09 -0.04 4.32 4.55 3frdX1 THR 39 HG23 0.01 -0.03 -0.27 -0.04 1.22 0.89 3frdX1 LEU 40 H -0.05 0.69 0.38 -0.55 8.37 8.85 3frdX1 LEU 40 HA -0.03 0.29 1.03 -0.75 4.35 4.89 3frdX1 LEU 40 HB2 -0.18 -0.06 0.19 -0.04 1.64 1.54 3frdX1 LEU 40 HB3 -0.38 -0.05 0.01 -0.04 1.64 1.18 3frdX1 LEU 40 HG -0.28 0.05 -0.14 -0.04 1.64 1.23 3frdX1 LEU 40 HD13 -0.76 -0.02 -0.09 -0.04 0.93 0.02 3frdX1 LEU 40 HD23 -0.60 0.02 -0.04 -0.04 0.89 0.23 3frdX1 VAL 41 H 0.06 0.76 0.31 -0.55 8.24 8.82 3frdX1 VAL 41 HA -0.01 0.31 1.02 -0.75 4.13 4.70 3frdX1 VAL 41 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 3frdX1 VAL 41 HG13 -0.05 -0.04 -0.19 -0.04 0.97 0.65 3frdX1 VAL 41 HG23 -0.02 0.02 -0.17 -0.04 0.95 0.73 3frdX1 MET 42 H -0.00 0.64 0.36 -0.55 8.47 8.92 3frdX1 MET 42 HA 0.03 0.21 0.99 -0.75 4.52 4.99 3frdX1 MET 42 HB2 0.14 -0.07 -0.07 -0.04 2.15 2.11 3frdX1 MET 42 HB3 0.31 0.05 -0.29 -0.04 2.03 2.06 3frdX1 MET 42 HG2 0.08 0.21 -0.00 -0.04 2.63 2.88 3frdX1 MET 42 HG3 0.12 -0.04 -0.25 -0.04 2.56 2.35 3frdX1 MET 42 HE3 0.12 0.01 -0.14 -0.04 2.10 2.05 3frdX1 GLY 43 H -0.06 0.49 0.45 -0.55 8.43 8.76 3frdX1 GLY 43 HA2 -0.07 0.28 0.77 -0.51 4.01 4.48 3frdX1 GLY 43 HA3 -0.06 -0.17 0.50 -0.51 4.01 3.77 3frdX1 ARG 44 H -0.05 0.24 0.28 -0.55 8.46 8.38 3frdX1 ARG 44 HA -0.00 0.14 0.20 -0.75 4.34 3.92 3frdX1 ARG 44 HB2 -0.09 0.09 0.19 -0.04 1.90 2.05 3frdX1 ARG 44 HB3 -0.00 -0.07 0.17 -0.04 1.80 1.86 3frdX1 ARG 44 HG2 0.15 0.03 0.01 -0.04 1.67 1.82 3frdX1 ARG 44 HG3 0.04 -0.00 0.01 -0.04 1.67 1.67 3frdX1 ARG 44 HD2 0.09 -0.00 -0.32 -0.04 3.22 2.94 3frdX1 ARG 44 HD3 0.13 0.06 -0.07 -0.04 3.22 3.30 3frdX1 LYS 45 H 0.01 0.02 -0.06 -0.55 8.42 7.83 3frdX1 LYS 45 HA 0.03 0.15 0.37 -0.75 4.32 4.12 3frdX1 LYS 45 HB2 -0.01 -0.13 0.07 -0.04 1.87 1.76 3frdX1 LYS 45 HB3 -0.01 0.09 0.01 -0.04 1.79 1.83 3frdX1 LYS 45 HG2 0.00 0.10 0.03 -0.04 1.46 1.55 3frdX1 LYS 45 HG3 0.00 -0.08 0.08 -0.04 1.46 1.42 3frdX1 LYS 45 HD2 -0.01 -0.09 0.04 -0.04 1.69 1.59 3frdX1 LYS 45 HD3 -0.01 0.04 0.01 -0.04 1.68 1.68 3frdX1 LYS 45 HE2 -0.00 0.05 0.01 -0.04 2.99 3.01 3frdX1 LYS 45 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 3frdX1 THR 46 H 0.00 -0.04 -0.31 -0.55 8.28 7.38 3frdX1 THR 46 HA -0.02 0.11 0.41 -0.75 4.39 4.13 3frdX1 THR 46 HB 0.02 0.12 -0.05 -0.04 4.32 4.37 3frdX1 THR 46 HG23 0.00 0.06 -0.23 -0.04 1.22 1.01 3frdX1 PHE 47 H 0.19 0.44 -0.20 -0.55 8.34 8.22 3frdX1 PHE 47 HA 0.07 0.07 0.32 -0.75 4.62 4.32 3frdX1 PHE 47 HB2 0.05 0.02 -0.07 -0.04 3.15 3.10 3frdX1 PHE 47 HB3 0.07 0.05 0.04 -0.04 3.06 3.17 3frdX1 PHE 47 HD2 0.16 0.00 -0.20 -0.04 7.28 7.19 3frdX1 PHE 47 HE2 0.07 0.01 -0.32 -0.04 7.38 7.11 3frdX1 PHE 47 HZ 0.05 0.05 -0.24 -0.04 7.32 7.14 3frdX1 GLU 48 H 0.14 0.54 -0.17 -0.55 8.60 8.56 3frdX1 GLU 48 HA -0.14 0.02 0.29 -0.75 4.29 3.71 3frdX1 GLU 48 HB2 0.08 0.04 0.15 -0.04 2.09 2.32 3frdX1 GLU 48 HB3 -0.00 0.03 -0.06 -0.04 1.99 1.92 3frdX1 GLU 48 HG2 0.05 -0.05 -0.01 -0.04 2.34 2.29 3frdX1 GLU 48 HG3 0.04 0.04 0.05 -0.04 2.34 2.42 3frdX1 SER 49 H -0.04 0.28 -0.39 -0.55 8.46 7.77 3frdX1 SER 49 HA -0.07 0.03 0.51 -0.75 4.49 4.21 3frdX1 SER 49 HB2 -0.06 -0.06 0.17 -0.04 3.95 3.97 3frdX1 SER 49 HB3 -0.05 0.01 0.22 -0.04 3.93 4.07 3frdX1 ILE 50 H -0.09 0.44 -0.05 -0.55 8.25 8.00 3frdX1 ILE 50 HA -0.06 0.00 0.56 -0.75 4.18 3.93 3frdX1 ILE 50 HB -0.12 0.02 0.13 -0.04 1.89 1.88 3frdX1 ILE 50 HG12 0.05 -0.06 0.02 -0.04 1.49 1.46 3frdX1 ILE 50 HG13 0.03 0.23 0.07 -0.04 1.21 1.51 3frdX1 ILE 50 HG23 0.01 -0.04 -0.04 -0.04 0.93 0.82 3frdX1 ILE 50 HD13 0.29 -0.03 -0.08 -0.04 0.88 1.02 3frdX1 GLY 51 H -0.53 1.10 0.10 -0.55 8.43 8.55 3frdX1 GLY 51 HA2 -0.38 -0.06 0.26 -0.51 4.01 3.32 3frdX1 GLY 51 HA3 -0.19 0.09 0.14 -0.51 4.01 3.54 3frdX1 LYS 52 H -0.22 0.27 -0.60 -0.55 8.42 7.32 3frdX1 LYS 52 HA -0.01 0.09 0.59 -0.75 4.32 4.24 3frdX1 LYS 52 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 3frdX1 LYS 52 HB3 -0.04 -0.01 -0.12 -0.04 1.79 1.58 3frdX1 LYS 52 HG2 -0.04 0.05 -0.06 -0.04 1.46 1.37 3frdX1 LYS 52 HG3 -0.00 0.13 -0.30 -0.04 1.46 1.24 3frdX1 LYS 52 HD2 -0.00 -0.04 -0.02 -0.04 1.69 1.59 3frdX1 LYS 52 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 3frdX1 LYS 52 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.88 3frdX1 LYS 52 HE3 0.01 0.25 0.01 -0.04 2.99 3.22 3frdX1 PRO 53 HA 0.25 -0.01 0.40 -0.51 4.44 4.57 3frdX1 PRO 53 HB2 0.07 -0.00 -0.06 -0.04 2.28 2.24 3frdX1 PRO 53 HB3 0.10 0.11 0.05 -0.04 2.02 2.25 3frdX1 PRO 53 HG2 0.09 0.11 0.17 -0.04 2.03 2.36 3frdX1 PRO 53 HG3 0.20 -0.04 -0.12 -0.04 2.03 2.03 3frdX1 PRO 53 HD2 0.09 0.08 0.18 -0.04 3.68 3.99 3frdX1 PRO 53 HD3 0.22 0.10 0.15 -0.04 3.65 4.07 3frdX1 LEU 54 H 0.06 0.08 0.10 -0.55 8.37 8.06 3frdX1 LEU 54 HA 0.01 0.18 0.70 -0.75 4.35 4.49 3frdX1 LEU 54 HB2 -0.05 -0.05 0.05 -0.04 1.64 1.54 3frdX1 LEU 54 HB3 -0.05 0.07 -0.07 -0.04 1.64 1.55 3frdX1 LEU 54 HG 0.05 -0.02 -0.04 -0.04 1.64 1.60 3frdX1 LEU 54 HD13 -0.03 -0.01 -0.06 -0.04 0.93 0.79 3frdX1 LEU 54 HD23 0.03 0.02 -0.05 -0.04 0.89 0.85 3frdX1 PRO 55 HA -0.00 -0.02 0.29 -0.51 4.44 4.20 3frdX1 PRO 55 HB2 -0.01 0.01 0.05 -0.04 2.28 2.29 3frdX1 PRO 55 HB3 -0.00 -0.00 0.07 -0.04 2.02 2.04 3frdX1 PRO 55 HG2 -0.00 -0.00 0.08 -0.04 2.03 2.06 3frdX1 PRO 55 HG3 0.00 0.07 0.08 -0.04 2.03 2.14 3frdX1 PRO 55 HD2 -0.01 0.06 0.15 -0.04 3.68 3.85 3frdX1 PRO 55 HD3 0.01 0.28 0.30 -0.04 3.65 4.20 3frdX1 ASN 56 H -0.01 0.14 0.24 -0.55 8.53 8.35 3frdX1 ASN 56 HA -0.02 -0.01 0.31 -0.75 4.76 4.29 3frdX1 ASN 56 HB2 -0.03 0.34 -0.17 -0.04 2.88 2.99 3frdX1 ASN 56 HB3 -0.02 -0.03 0.18 -0.04 2.79 2.87 3frdX1 ASN 56 HD21 -0.01 -0.03 -0.07 -0.04 7.03 6.88 3frdX1 ASN 56 HD22 -0.02 0.07 -0.12 -0.04 7.74 7.63 3frdX1 ARG 57 H -0.02 0.32 0.10 -0.55 8.46 8.31 3frdX1 ARG 57 HA -0.03 0.04 0.50 -0.75 4.34 4.10 3frdX1 ARG 57 HB2 -0.02 0.34 0.15 -0.04 1.90 2.33 3frdX1 ARG 57 HB3 -0.04 -0.06 -0.15 -0.04 1.80 1.50 3frdX1 ARG 57 HG2 -0.05 0.07 -0.28 -0.04 1.67 1.37 3frdX1 ARG 57 HG3 -0.08 0.02 -0.34 -0.04 1.67 1.23 3frdX1 ARG 57 HD2 -0.19 -0.10 -0.23 -0.04 3.22 2.66 3frdX1 ARG 57 HD3 -0.16 0.03 -0.43 -0.04 3.22 2.63 3frdX1 ARG 58 H -0.01 0.63 0.27 -0.55 8.46 8.81 3frdX1 ARG 58 HA -0.01 0.05 0.78 -0.75 4.34 4.40 3frdX1 ARG 58 HB2 -0.01 0.01 0.07 -0.04 1.90 1.93 3frdX1 ARG 58 HB3 0.00 -0.01 0.15 -0.04 1.80 1.90 3frdX1 ARG 58 HG2 -0.02 -0.03 -0.30 -0.04 1.67 1.28 3frdX1 ARG 58 HG3 -0.01 -0.02 -0.02 -0.04 1.67 1.57 3frdX1 ARG 58 HD2 -0.01 0.02 -0.04 -0.04 3.22 3.15 3frdX1 ARG 58 HD3 -0.00 0.03 -0.08 -0.04 3.22 3.13 3frdX1 ASN 59 H -0.01 0.27 0.27 -0.55 8.53 8.51 3frdX1 ASN 59 HA -0.03 0.18 1.01 -0.75 4.76 5.17 3frdX1 ASN 59 HB2 0.02 0.08 0.26 -0.04 2.88 3.20 3frdX1 ASN 59 HB3 0.06 -0.04 0.01 -0.04 2.79 2.78 3frdX1 ASN 59 HD21 -0.01 0.46 0.01 -0.04 7.03 7.45 3frdX1 ASN 59 HD22 -0.01 -0.04 0.00 -0.04 7.74 7.65 3frdX1 VAL 60 H -0.03 0.91 0.37 -0.55 8.24 8.94 3frdX1 VAL 60 HA -0.08 0.31 1.08 -0.75 4.13 4.69 3frdX1 VAL 60 HB -0.04 0.01 0.14 -0.04 2.12 2.18 3frdX1 VAL 60 HG13 -0.09 -0.02 -0.30 -0.04 0.97 0.51 3frdX1 VAL 60 HG23 -0.04 0.00 -0.19 -0.04 0.95 0.69 3frdX1 VAL 61 H -0.18 0.65 0.32 -0.55 8.24 8.48 3frdX1 VAL 61 HA -0.14 0.32 1.05 -0.75 4.13 4.61 3frdX1 VAL 61 HB -0.56 -0.01 0.02 -0.04 2.12 1.52 3frdX1 VAL 61 HG13 -0.47 -0.03 -0.35 -0.04 0.97 0.09 3frdX1 VAL 61 HG23 -0.40 0.01 -0.26 -0.04 0.95 0.26 3frdX1 LEU 62 H -0.14 0.57 0.24 -0.55 8.37 8.49 3frdX1 LEU 62 HA -0.18 0.39 0.85 -0.75 4.35 4.65 3frdX1 LEU 62 HB2 -0.10 0.04 -0.09 -0.04 1.64 1.45 3frdX1 LEU 62 HB3 -0.09 -0.11 0.04 -0.04 1.64 1.44 3frdX1 LEU 62 HG -0.06 -0.05 -0.32 -0.04 1.64 1.16 3frdX1 LEU 62 HD13 -0.07 0.08 -0.46 -0.04 0.93 0.44 3frdX1 LEU 62 HD23 -0.06 -0.02 -0.19 -0.04 0.89 0.58 3frdX1 THR 63 H -0.14 0.78 0.38 -0.55 8.28 8.76 3frdX1 THR 63 HA -0.07 0.01 0.74 -0.75 4.39 4.31 3frdX1 THR 63 HB -0.31 0.02 -0.08 -0.04 4.32 3.91 3frdX1 THR 63 HG23 -0.37 0.07 -0.07 -0.04 1.22 0.82 3frdX1 SER 64 H 0.00 0.11 0.17 -0.55 8.46 8.19 3frdX1 SER 64 HA 0.02 0.23 0.75 -0.75 4.49 4.74 3frdX1 SER 64 HB2 -0.02 0.06 0.17 -0.04 3.95 4.12 3frdX1 SER 64 HB3 -0.00 -0.02 0.13 -0.04 3.93 4.00 3frdX1 ASP 65 H 0.04 -0.00 -0.30 -0.55 8.40 7.59 3frdX1 ASP 65 HA 0.01 0.08 0.33 -0.75 4.63 4.30 3frdX1 ASP 65 HB2 0.07 -0.00 0.06 -0.04 2.71 2.80 3frdX1 ASP 65 HB3 0.16 0.03 0.14 -0.04 2.70 2.99 3frdX1 THR 66 H -0.07 0.23 0.26 -0.55 8.28 8.15 3frdX1 THR 66 HA -0.13 0.15 0.40 -0.75 4.39 4.06 3frdX1 THR 66 HB -0.06 0.04 0.09 -0.04 4.32 4.36 3frdX1 THR 66 HG23 -0.19 0.03 0.09 -0.04 1.22 1.10 3frdX1 SER 67 H 0.05 -0.04 -0.32 -0.55 8.46 7.60 3frdX1 SER 67 HA 0.03 0.17 0.52 -0.75 4.49 4.46 3frdX1 SER 67 HB2 0.04 -0.09 -0.00 -0.04 3.95 3.86 3frdX1 SER 67 HB3 0.02 0.03 -0.03 -0.04 3.93 3.91 3frdX1 PHE 68 H 0.23 0.30 -0.46 -0.55 8.34 7.86 3frdX1 PHE 68 HA 0.01 -0.03 0.34 -0.75 4.62 4.19 3frdX1 PHE 68 HB2 0.04 -0.12 0.09 -0.04 3.15 3.12 3frdX1 PHE 68 HB3 0.07 0.10 0.11 -0.04 3.06 3.30 3frdX1 PHE 68 HD2 -0.03 -0.01 -0.17 -0.04 7.28 7.03 3frdX1 PHE 68 HE2 -0.11 0.01 -0.15 -0.04 7.38 7.09 3frdX1 PHE 68 HZ -0.76 0.03 -0.15 -0.04 7.32 6.40 3frdX1 ASN 69 H -0.29 0.19 0.09 -0.55 8.53 7.97 3frdX1 ASN 69 HA -0.02 0.09 0.40 -0.75 4.76 4.47 3frdX1 ASN 69 HB2 0.00 0.10 -0.12 -0.04 2.88 2.81 3frdX1 ASN 69 HB3 -0.06 -0.03 0.17 -0.04 2.79 2.83 3frdX1 ASN 69 HD21 -0.01 -0.03 -0.01 -0.04 7.03 6.94 3frdX1 ASN 69 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 3frdX1 VAL 70 H -0.25 0.15 0.00 -0.55 8.24 7.59 3frdX1 VAL 70 HA -0.20 0.18 0.73 -0.75 4.13 4.08 3frdX1 VAL 70 HB -0.25 -0.00 -0.09 -0.04 2.12 1.74 3frdX1 VAL 70 HG13 0.10 0.06 -0.03 -0.04 0.97 1.06 3frdX1 VAL 70 HG23 -0.95 -0.01 -0.12 -0.04 0.95 -0.18 3frdX1 GLU 71 H -0.02 0.18 0.15 -0.55 8.60 8.36 3frdX1 GLU 71 HA -0.02 0.09 0.60 -0.75 4.29 4.21 3frdX1 GLU 71 HB2 0.01 0.02 0.19 -0.04 2.09 2.27 3frdX1 GLU 71 HB3 -0.00 0.02 0.06 -0.04 1.99 2.03 3frdX1 GLU 71 HG2 -0.01 0.01 0.04 -0.04 2.34 2.33 3frdX1 GLU 71 HG3 -0.03 0.05 -0.05 -0.04 2.34 2.27 3frdX1 GLY 72 H -0.00 0.17 0.22 -0.55 8.43 8.27 3frdX1 GLY 72 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 3frdX1 GLY 72 HA3 0.03 0.17 0.77 -0.51 4.01 4.46 3frdX1 VAL 73 H -0.01 0.27 -0.08 -0.55 8.24 7.86 3frdX1 VAL 73 HA -0.02 0.35 1.00 -0.75 4.13 4.70 3frdX1 VAL 73 HB -0.07 -0.11 -0.23 -0.04 2.12 1.68 3frdX1 VAL 73 HG13 -0.07 -0.01 -0.33 -0.04 0.97 0.52 3frdX1 VAL 73 HG23 -0.17 0.01 -0.34 -0.04 0.95 0.41 3frdX1 ASP 74 H -0.04 0.57 0.34 -0.55 8.40 8.72 3frdX1 ASP 74 HA -0.02 0.14 0.97 -0.75 4.63 4.97 3frdX1 ASP 74 HB2 -0.04 -0.02 0.06 -0.04 2.71 2.66 3frdX1 ASP 74 HB3 -0.04 0.04 0.06 -0.04 2.70 2.72 3frdX1 VAL 75 H -0.04 0.20 0.18 -0.55 8.24 8.02 3frdX1 VAL 75 HA -0.22 0.18 0.93 -0.75 4.13 4.27 3frdX1 VAL 75 HB 0.14 -0.06 -0.03 -0.04 2.12 2.14 3frdX1 VAL 75 HG13 -0.03 0.02 0.03 -0.04 0.97 0.96 3frdX1 VAL 75 HG23 -0.40 0.01 -0.02 -0.04 0.95 0.51 3frdX1 ILE 76 H -0.30 0.64 0.32 -0.55 8.25 8.36 3frdX1 ILE 76 HA -0.33 0.16 0.51 -0.75 4.18 3.77 3frdX1 ILE 76 HB -0.12 -0.14 0.09 -0.04 1.89 1.68 3frdX1 ILE 76 HG12 -0.15 0.04 -0.31 -0.04 1.49 1.03 3frdX1 ILE 76 HG13 -0.15 -0.12 -0.26 -0.04 1.21 0.65 3frdX1 ILE 76 HG23 -0.11 0.03 -0.24 -0.04 0.93 0.57 3frdX1 ILE 76 HD13 -0.10 0.03 -0.19 -0.04 0.88 0.57 3frdX1 HIS 77 H -0.09 0.04 0.18 -0.55 8.41 8.00 3frdX1 HIS 77 HA -0.06 0.33 0.91 -0.75 4.63 5.05 3frdX1 HIS 77 HB2 -0.02 -0.02 0.01 -0.04 3.26 3.18 3frdX1 HIS 77 HB3 -0.03 -0.01 0.12 -0.04 3.20 3.24 3frdX1 HIS 77 HD2 -0.01 -0.00 -0.08 -0.04 6.97 6.83 3frdX1 HIS 77 HE1 -0.00 0.13 -0.22 -0.04 7.75 7.62 3frdX1 SER 78 H -0.01 0.09 0.16 -0.55 8.46 8.15 3frdX1 SER 78 HA 0.00 0.19 0.38 -0.75 4.49 4.31 3frdX1 SER 78 HB2 0.02 -0.01 0.16 -0.04 3.95 4.07 3frdX1 SER 78 HB3 0.03 0.16 -0.01 -0.04 3.93 4.07 3frdX1 ILE 79 H -0.02 0.22 0.09 -0.55 8.25 7.99 3frdX1 ILE 79 HA -0.11 0.10 0.43 -0.75 4.18 3.84 3frdX1 ILE 79 HB -0.01 -0.01 0.09 -0.04 1.89 1.92 3frdX1 ILE 79 HG12 -0.03 -0.10 0.00 -0.04 1.49 1.32 3frdX1 ILE 79 HG13 -0.01 0.07 0.01 -0.04 1.21 1.24 3frdX1 ILE 79 HG23 -0.12 0.05 -0.17 -0.04 0.93 0.64 3frdX1 ILE 79 HD13 -0.05 0.02 -0.06 -0.04 0.88 0.75 3frdX1 GLU 80 H 0.01 0.07 -0.15 -0.55 8.60 7.99 3frdX1 GLU 80 HA 0.20 0.14 0.36 -0.75 4.29 4.23 3frdX1 GLU 80 HB2 0.05 -0.08 0.02 -0.04 2.09 2.04 3frdX1 GLU 80 HB3 0.11 0.09 -0.06 -0.04 1.99 2.08 3frdX1 GLU 80 HG2 0.10 -0.07 0.04 -0.04 2.34 2.37 3frdX1 GLU 80 HG3 0.08 0.04 0.01 -0.04 2.34 2.42 3frdX1 ASP 81 H -0.03 0.09 -0.46 -0.55 8.40 7.45 3frdX1 ASP 81 HA -0.00 0.07 0.32 -0.75 4.63 4.26 3frdX1 ASP 81 HB2 -0.07 0.19 0.06 -0.04 2.71 2.84 3frdX1 ASP 81 HB3 -0.06 0.07 -0.02 -0.04 2.70 2.65 3frdX1 ILE 82 H -0.20 0.43 -0.41 -0.55 8.25 7.52 3frdX1 ILE 82 HA -0.10 0.00 0.19 -0.75 4.18 3.52 3frdX1 ILE 82 HB -0.53 0.15 0.10 -0.04 1.89 1.57 3frdX1 ILE 82 HG12 -0.11 -0.02 -0.05 -0.04 1.49 1.27 3frdX1 ILE 82 HG13 -0.16 -0.08 0.03 -0.04 1.21 0.96 3frdX1 ILE 82 HG23 -0.13 0.01 -0.16 -0.04 0.93 0.62 3frdX1 ILE 82 HD13 -0.14 -0.02 -0.03 -0.04 0.88 0.64 3frdX1 TYR 83 H -0.21 0.31 -0.36 -0.55 8.29 7.48 3frdX1 TYR 83 HA 0.02 0.09 0.17 -0.75 4.56 4.08 3frdX1 TYR 83 HB2 0.01 0.09 0.05 -0.04 3.06 3.17 3frdX1 TYR 83 HB3 0.01 -0.01 0.10 -0.04 2.98 3.04 3frdX1 TYR 83 HD2 0.02 0.03 0.02 -0.04 7.15 7.18 3frdX1 TYR 83 HE2 0.03 -0.03 -0.07 -0.04 6.85 6.73 3frdX1 GLN 84 H 0.05 0.40 -0.50 -0.55 8.47 7.87 3frdX1 GLN 84 HA 0.06 0.15 0.84 -0.75 4.36 4.65 3frdX1 GLN 84 HB2 0.03 0.04 0.07 -0.04 2.15 2.25 3frdX1 GLN 84 HB3 0.02 -0.05 0.04 -0.04 2.02 1.99 3frdX1 GLN 84 HG2 0.03 -0.08 -0.01 -0.04 2.40 2.30 3frdX1 GLN 84 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 3frdX1 GLN 84 HE21 0.11 -0.03 -0.13 -0.04 6.97 6.88 3frdX1 GLN 84 HE22 0.06 -0.05 -0.11 -0.04 7.69 7.55 3frdX1 LEU 85 H 0.02 0.47 -0.10 -0.55 8.37 8.21 3frdX1 LEU 85 HA 0.01 0.00 0.56 -0.75 4.35 4.16 3frdX1 LEU 85 HB2 0.01 0.11 0.08 -0.04 1.64 1.80 3frdX1 LEU 85 HB3 0.01 0.04 -0.05 -0.04 1.64 1.60 3frdX1 LEU 85 HG -0.03 0.05 0.02 -0.04 1.64 1.64 3frdX1 LEU 85 HD13 -0.03 -0.04 -0.09 -0.04 0.93 0.73 3frdX1 LEU 85 HD23 -0.02 -0.03 -0.09 -0.04 0.89 0.71 3frdX1 PRO 86 HA 0.03 0.11 0.68 -0.51 4.44 4.75 3frdX1 PRO 86 HB2 0.02 -0.01 -0.02 -0.04 2.28 2.22 3frdX1 PRO 86 HB3 0.02 0.00 0.10 -0.04 2.02 2.10 3frdX1 PRO 86 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 3frdX1 PRO 86 HG3 0.01 -0.02 0.07 -0.04 2.03 2.06 3frdX1 PRO 86 HD2 0.01 0.01 0.22 -0.04 3.68 3.88 3frdX1 PRO 86 HD3 0.01 0.24 0.25 -0.04 3.65 4.11 3frdX1 GLY 87 H 0.04 0.12 0.17 -0.55 8.43 8.21 3frdX1 GLY 87 HA2 0.06 -0.05 0.29 -0.51 4.01 3.80 3frdX1 GLY 87 HA3 0.07 0.10 0.37 -0.51 4.01 4.05 3frdX1 HIS 88 H 0.26 0.08 0.18 -0.55 8.41 8.38 3frdX1 HIS 88 HA -0.06 0.31 0.94 -0.75 4.63 5.06 3frdX1 HIS 88 HB2 0.09 -0.06 0.12 -0.04 3.26 3.37 3frdX1 HIS 88 HB3 0.12 -0.01 0.18 -0.04 3.20 3.45 3frdX1 HIS 88 HD2 -0.25 0.22 -0.32 -0.04 6.97 6.58 3frdX1 HIS 88 HE1 -0.14 -0.03 -0.10 -0.04 7.75 7.43 3frdX1 VAL 89 H 0.01 1.27 0.39 -0.55 8.24 9.37 3frdX1 VAL 89 HA -0.02 0.14 0.88 -0.75 4.13 4.39 3frdX1 VAL 89 HB 0.00 0.02 0.15 -0.04 2.12 2.25 3frdX1 VAL 89 HG13 -0.00 -0.06 -0.23 -0.04 0.97 0.64 3frdX1 VAL 89 HG23 0.03 0.05 -0.31 -0.04 0.95 0.68 3frdX1 PHE 90 H 0.13 0.73 0.34 -0.55 8.34 8.98 3frdX1 PHE 90 HA -0.03 0.23 0.95 -0.75 4.62 5.01 3frdX1 PHE 90 HB2 -0.15 0.02 0.20 -0.04 3.15 3.18 3frdX1 PHE 90 HB3 -0.01 -0.05 -0.08 -0.04 3.06 2.87 3frdX1 PHE 90 HD2 -0.20 0.06 -0.11 -0.04 7.28 6.99 3frdX1 PHE 90 HE2 -0.73 0.00 -0.07 -0.04 7.38 6.54 3frdX1 PHE 90 HZ -0.51 0.03 -0.06 -0.04 7.32 6.74 3frdX1 ILE 91 H 0.15 0.73 0.36 -0.55 8.25 8.93 3frdX1 ILE 91 HA 0.14 0.12 0.91 -0.75 4.18 4.59 3frdX1 ILE 91 HB 0.26 -0.02 0.22 -0.04 1.89 2.31 3frdX1 ILE 91 HG12 0.09 0.16 -0.00 -0.04 1.49 1.70 3frdX1 ILE 91 HG13 0.11 -0.03 -0.07 -0.04 1.21 1.18 3frdX1 ILE 91 HG23 0.12 -0.03 -0.21 -0.04 0.93 0.76 3frdX1 ILE 91 HD13 0.01 -0.01 -0.06 -0.04 0.88 0.78 3frdX1 PHE 92 H 0.17 0.55 0.45 -0.55 8.34 8.95 3frdX1 PHE 92 HA 0.20 0.25 0.31 -0.75 4.62 4.63 3frdX1 PHE 92 HB2 0.06 0.09 -0.01 -0.04 3.15 3.26 3frdX1 PHE 92 HB3 0.02 -0.03 -0.07 -0.04 3.06 2.94 3frdX1 PHE 92 HD2 0.06 0.00 -0.08 -0.04 7.28 7.21 3frdX1 PHE 92 HE2 0.01 -0.01 -0.06 -0.04 7.38 7.28 3frdX1 PHE 92 HZ 0.01 -0.02 -0.04 -0.04 7.32 7.23 3frdX1 GLY 93 H -0.32 0.03 0.09 -0.55 8.43 7.68 3frdX1 GLY 93 HA2 -1.75 0.05 0.37 -0.51 4.01 2.16 3frdX1 GLY 93 HA3 -0.43 0.24 0.95 -0.51 4.01 4.26 3frdX1 GLY 94 H -0.17 -0.08 0.13 -0.55 8.43 7.77 3frdX1 GLY 94 HA2 -0.31 0.28 0.39 -0.51 4.01 3.87 3frdX1 GLY 94 HA3 -0.11 0.06 0.36 -0.51 4.01 3.82 3frdX1 GLN 95 H 0.03 0.18 0.14 -0.55 8.47 8.27 3frdX1 GLN 95 HA 0.26 0.22 0.22 -0.75 4.36 4.31 3frdX1 GLN 95 HB2 0.16 -0.07 0.19 -0.04 2.15 2.39 3frdX1 GLN 95 HB3 0.08 -0.08 0.20 -0.04 2.02 2.17 3frdX1 GLN 95 HG2 0.07 -0.03 -0.25 -0.04 2.40 2.16 3frdX1 GLN 95 HG3 0.12 0.18 0.11 -0.04 2.39 2.75 3frdX1 GLN 95 HE21 0.09 0.04 0.01 -0.04 6.97 7.07 3frdX1 GLN 95 HE22 0.06 0.01 -0.02 -0.04 7.69 7.71 3frdX1 THR 96 H -0.02 -0.03 -0.19 -0.55 8.28 7.49 3frdX1 THR 96 HA 0.01 0.15 0.37 -0.75 4.39 4.16 3frdX1 THR 96 HB -0.01 0.10 0.03 -0.04 4.32 4.39 3frdX1 THR 96 HG23 -0.00 0.00 0.07 -0.04 1.22 1.25 3frdX1 LEU 97 H -0.13 -0.02 -0.23 -0.55 8.37 7.45 3frdX1 LEU 97 HA -0.05 0.09 0.35 -0.75 4.35 3.99 3frdX1 LEU 97 HB2 -0.18 -0.17 -0.16 -0.04 1.64 1.09 3frdX1 LEU 97 HB3 -0.25 0.05 -0.18 -0.04 1.64 1.23 3frdX1 LEU 97 HG -0.08 -0.07 -0.10 -0.04 1.64 1.36 3frdX1 LEU 97 HD13 -0.06 0.04 -0.13 -0.04 0.93 0.73 3frdX1 LEU 97 HD23 -0.04 0.01 -0.04 -0.04 0.89 0.78 3frdX1 PHE 98 H -0.24 0.55 -0.11 -0.55 8.34 7.98 3frdX1 PHE 98 HA 0.03 0.06 0.43 -0.75 4.62 4.38 3frdX1 PHE 98 HB2 -0.03 0.07 0.09 -0.04 3.15 3.25 3frdX1 PHE 98 HB3 -0.29 0.04 -0.00 -0.04 3.06 2.77 3frdX1 PHE 98 HD2 0.19 -0.02 -0.16 -0.04 7.28 7.24 3frdX1 PHE 98 HE2 0.14 0.14 -0.11 -0.04 7.38 7.51 3frdX1 PHE 98 HZ 0.04 0.30 -0.18 -0.04 7.32 7.44 3frdX1 GLU 99 H 0.07 0.52 -0.14 -0.55 8.60 8.50 3frdX1 GLU 99 HA -0.02 0.06 0.42 -0.75 4.29 3.99 3frdX1 GLU 99 HB2 0.02 0.06 0.17 -0.04 2.09 2.30 3frdX1 GLU 99 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 3frdX1 GLU 99 HG2 -0.01 -0.01 0.06 -0.04 2.34 2.33 3frdX1 GLU 99 HG3 0.03 0.14 0.14 -0.04 2.34 2.61 3frdX1 GLU 100 H 0.03 0.32 -0.25 -0.55 8.60 8.16 3frdX1 GLU 100 HA 0.03 0.04 0.48 -0.75 4.29 4.09 3frdX1 GLU 100 HB2 0.01 0.03 0.16 -0.04 2.09 2.25 3frdX1 GLU 100 HB3 0.02 -0.07 0.04 -0.04 1.99 1.94 3frdX1 GLU 100 HG2 0.01 -0.03 0.02 -0.04 2.34 2.31 3frdX1 GLU 100 HG3 0.01 0.22 0.09 -0.04 2.34 2.62 3frdX1 MET 101 H 0.08 0.31 -0.33 -0.55 8.47 7.98 3frdX1 MET 101 HA 0.10 0.18 0.64 -0.75 4.52 4.69 3frdX1 MET 101 HB2 0.14 0.06 0.02 -0.04 2.15 2.33 3frdX1 MET 101 HB3 0.12 -0.04 -0.01 -0.04 2.03 2.06 3frdX1 MET 101 HG2 0.02 -0.02 -0.11 -0.04 2.63 2.48 3frdX1 MET 101 HG3 0.03 -0.06 -0.08 -0.04 2.56 2.41 3frdX1 MET 101 HE3 0.05 0.00 -0.09 -0.04 2.10 2.02 3frdX1 ILE 102 H 0.08 0.45 -0.01 -0.55 8.25 8.21 3frdX1 ILE 102 HA 0.14 -0.01 0.20 -0.75 4.18 3.74 3frdX1 ILE 102 HB -0.09 0.09 0.11 -0.04 1.89 1.96 3frdX1 ILE 102 HG12 0.28 0.01 -0.17 -0.04 1.49 1.57 3frdX1 ILE 102 HG13 0.04 -0.05 0.02 -0.04 1.21 1.18 3frdX1 ILE 102 HG23 0.06 0.03 -0.04 -0.04 0.93 0.94 3frdX1 ILE 102 HD13 -0.15 -0.00 -0.12 -0.04 0.88 0.56 3frdX1 ASP 103 H 0.11 0.13 -0.34 -0.55 8.40 7.75 3frdX1 ASP 103 HA 0.17 0.13 0.49 -0.75 4.63 4.66 3frdX1 ASP 103 HB2 0.08 0.02 -0.03 -0.04 2.71 2.74 3frdX1 ASP 103 HB3 0.06 0.00 0.13 -0.04 2.70 2.85 3frdX1 LYS 104 H 0.17 0.62 -0.42 -0.55 8.42 8.23 3frdX1 LYS 104 HA 0.11 0.16 0.86 -0.75 4.32 4.70 3frdX1 LYS 104 HB2 0.17 0.05 0.07 -0.04 1.87 2.12 3frdX1 LYS 104 HB3 0.24 -0.05 0.03 -0.04 1.79 1.97 3frdX1 LYS 104 HG2 0.13 -0.03 -0.13 -0.04 1.46 1.39 3frdX1 LYS 104 HG3 0.22 -0.06 -0.03 -0.04 1.46 1.55 3frdX1 LYS 104 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.72 3frdX1 LYS 104 HD3 0.08 0.19 -0.33 -0.04 1.68 1.57 3frdX1 LYS 104 HE2 0.12 -0.04 -0.04 -0.04 2.99 2.99 3frdX1 LYS 104 HE3 0.04 -0.03 -0.03 -0.04 2.99 2.93 3frdX1 VAL 105 H 0.22 0.17 0.00 -0.55 8.24 8.09 3frdX1 VAL 105 HA 0.17 0.07 0.40 -0.75 4.13 4.01 3frdX1 VAL 105 HB 0.19 0.05 0.13 -0.04 2.12 2.45 3frdX1 VAL 105 HG13 0.16 -0.00 -0.19 -0.04 0.97 0.90 3frdX1 VAL 105 HG23 0.30 0.00 -0.07 -0.04 0.95 1.14 3frdX1 ASP 106 H 0.16 0.49 0.41 -0.55 8.40 8.91 3frdX1 ASP 106 HA 0.12 0.11 0.75 -0.75 4.63 4.86 3frdX1 ASP 106 HB2 0.13 -0.01 0.21 -0.04 2.71 3.00 3frdX1 ASP 106 HB3 0.09 -0.04 0.13 -0.04 2.70 2.85 3frdX1 ASP 107 H 0.21 0.27 0.31 -0.55 8.40 8.65 3frdX1 ASP 107 HA 0.39 0.15 0.94 -0.75 4.63 5.36 3frdX1 ASP 107 HB2 0.17 0.16 0.18 -0.04 2.71 3.17 3frdX1 ASP 107 HB3 0.19 -0.01 -0.09 -0.04 2.70 2.75 3frdX1 MET 108 H -0.06 0.61 0.36 -0.55 8.47 8.83 3frdX1 MET 108 HA 0.01 0.16 1.08 -0.75 4.52 5.01 3frdX1 MET 108 HB2 -0.48 -0.07 0.00 -0.04 2.15 1.56 3frdX1 MET 108 HB3 -0.30 0.01 -0.05 -0.04 2.03 1.64 3frdX1 MET 108 HG2 -0.25 0.07 -0.33 -0.04 2.63 2.08 3frdX1 MET 108 HG3 -1.13 0.01 -0.27 -0.04 2.56 1.12 3frdX1 MET 108 HE3 -1.83 -0.01 -0.16 -0.04 2.10 0.06 3frdX1 TYR 109 H 0.29 0.92 0.31 -0.55 8.29 9.25 3frdX1 TYR 109 HA 0.10 0.28 1.13 -0.75 4.56 5.31 3frdX1 TYR 109 HB2 0.12 0.01 0.31 -0.04 3.06 3.45 3frdX1 TYR 109 HB3 0.14 -0.02 0.05 -0.04 2.98 3.11 3frdX1 TYR 109 HD2 0.08 0.06 -0.04 -0.04 7.15 7.21 3frdX1 TYR 109 HE2 -0.15 -0.01 -0.10 -0.04 6.85 6.54 3frdX1 ILE 110 H 0.02 0.61 0.21 -0.55 8.25 8.54 3frdX1 ILE 110 HA -0.15 0.32 0.89 -0.75 4.18 4.48 3frdX1 ILE 110 HB -0.15 -0.05 0.04 -0.04 1.89 1.69 3frdX1 ILE 110 HG12 -0.46 0.03 -0.30 -0.04 1.49 0.72 3frdX1 ILE 110 HG13 -0.29 -0.04 -0.36 -0.04 1.21 0.49 3frdX1 ILE 110 HG23 -0.42 -0.02 -0.30 -0.04 0.93 0.14 3frdX1 ILE 110 HD13 -0.62 0.00 -0.16 -0.04 0.88 0.06 3frdX1 THR 111 H -0.10 0.76 0.47 -0.55 8.28 8.87 3frdX1 THR 111 HA -0.17 0.29 1.00 -0.75 4.39 4.75 3frdX1 THR 111 HB -0.12 -0.09 0.23 -0.04 4.32 4.29 3frdX1 THR 111 HG23 -0.37 -0.02 -0.25 -0.04 1.22 0.54 3frdX1 VAL 112 H -0.25 0.60 0.18 -0.55 8.24 8.22 3frdX1 VAL 112 HA -0.48 0.31 0.89 -0.75 4.13 4.10 3frdX1 VAL 112 HB -0.16 -0.08 0.17 -0.04 2.12 2.00 3frdX1 VAL 112 HG13 -0.08 0.00 -0.26 -0.04 0.97 0.59 3frdX1 VAL 112 HG23 -0.16 0.02 -0.06 -0.04 0.95 0.71 3frdX1 ILE 113 H -0.43 0.72 0.21 -0.55 8.25 8.20 3frdX1 ILE 113 HA -0.33 0.15 0.77 -0.75 4.18 4.01 3frdX1 ILE 113 HB -0.73 -0.11 0.00 -0.04 1.89 1.01 3frdX1 ILE 113 HG12 -0.94 0.14 -0.18 -0.04 1.49 0.46 3frdX1 ILE 113 HG13 -2.97 -0.03 -0.19 -0.04 1.21 -2.03 3frdX1 ILE 113 HG23 -0.54 -0.01 -0.20 -0.04 0.93 0.14 3frdX1 ILE 113 HD13 -0.79 -0.01 -0.20 -0.04 0.88 -0.15 3frdX1 GLU 114 H -0.11 0.82 0.16 -0.55 8.60 8.92 3frdX1 GLU 114 HA -0.05 0.07 0.27 -0.75 4.29 3.83 3frdX1 GLU 114 HB2 -0.05 0.03 0.12 -0.04 2.09 2.15 3frdX1 GLU 114 HB3 -0.05 -0.02 0.08 -0.04 1.99 1.96 3frdX1 GLU 114 HG2 -0.12 0.09 -0.19 -0.04 2.34 2.08 3frdX1 GLU 114 HG3 -0.10 -0.07 -0.27 -0.04 2.34 1.85 3frdX1 GLY 115 H 0.04 0.47 -0.19 -0.55 8.43 8.20 3frdX1 GLY 115 HA2 -0.03 0.17 0.51 -0.51 4.01 4.14 3frdX1 GLY 115 HA3 -0.00 0.04 0.27 -0.51 4.01 3.80 3frdX1 LYS 116 H -0.18 0.28 0.09 -0.55 8.42 8.06 3frdX1 LYS 116 HA 0.11 0.03 0.95 -0.75 4.32 4.66 3frdX1 LYS 116 HB2 -0.05 0.02 0.15 -0.04 1.87 1.95 3frdX1 LYS 116 HB3 0.01 0.06 0.01 -0.04 1.79 1.83 3frdX1 LYS 116 HG2 0.04 0.01 -0.05 -0.04 1.46 1.43 3frdX1 LYS 116 HG3 0.02 -0.05 -0.32 -0.04 1.46 1.07 3frdX1 LYS 116 HD2 0.01 0.03 -0.06 -0.04 1.69 1.62 3frdX1 LYS 116 HD3 -0.02 0.00 -0.03 -0.04 1.68 1.60 3frdX1 LYS 116 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 3frdX1 LYS 116 HE3 0.02 0.02 -0.04 -0.04 2.99 2.95 3frdX1 PHE 117 H 0.36 0.10 0.09 -0.55 8.34 8.33 3frdX1 PHE 117 HA 0.02 0.18 0.76 -0.75 4.62 4.83 3frdX1 PHE 117 HB2 0.20 -0.08 -0.09 -0.04 3.15 3.14 3frdX1 PHE 117 HB3 0.05 0.15 -0.04 -0.04 3.06 3.17 3frdX1 PHE 117 HD2 0.14 0.02 -0.21 -0.04 7.28 7.19 3frdX1 PHE 117 HE2 0.07 0.02 -0.17 -0.04 7.38 7.26 3frdX1 PHE 117 HZ 0.11 0.01 -0.14 -0.04 7.32 7.25 3frdX1 ARG 118 H -0.03 0.15 0.12 -0.55 8.46 8.16 3frdX1 ARG 118 HA -0.05 0.09 0.78 -0.75 4.34 4.41 3frdX1 ARG 118 HB2 -0.17 0.03 0.12 -0.04 1.90 1.83 3frdX1 ARG 118 HB3 -0.35 -0.01 0.16 -0.04 1.80 1.57 3frdX1 ARG 118 HG2 -1.46 -0.06 -0.28 -0.04 1.67 -0.17 3frdX1 ARG 118 HG3 -0.28 0.05 -0.04 -0.04 1.67 1.37 3frdX1 ARG 118 HD2 -0.46 -0.00 -0.02 -0.04 3.22 2.69 3frdX1 ARG 118 HD3 -0.15 -0.00 -0.04 -0.04 3.22 2.99 3frdX1 GLY 119 H 0.03 0.24 0.23 -0.55 8.43 8.38 3frdX1 GLY 119 HA2 0.10 0.20 0.97 -0.51 4.01 4.76 3frdX1 GLY 119 HA3 -0.11 -0.01 0.35 -0.51 4.01 3.73 3frdX1 ASP 120 H 0.19 0.40 0.41 -0.55 8.40 8.85 3frdX1 ASP 120 HA 0.30 0.25 0.83 -0.75 4.63 5.25 3frdX1 ASP 120 HB2 0.12 0.03 0.20 -0.04 2.71 3.02 3frdX1 ASP 120 HB3 0.25 0.08 0.03 -0.04 2.70 3.02 3frdX1 THR 121 H -0.03 0.29 0.34 -0.55 8.28 8.33 3frdX1 THR 121 HA 0.25 0.24 0.75 -0.75 4.39 4.87 3frdX1 THR 121 HB 0.09 -0.06 0.12 -0.04 4.32 4.42 3frdX1 THR 121 HG23 0.06 -0.00 -0.16 -0.04 1.22 1.08 3frdX1 PHE 122 H 0.28 0.21 0.21 -0.55 8.34 8.48 3frdX1 PHE 122 HA 0.14 0.22 1.05 -0.75 4.62 5.28 3frdX1 PHE 122 HB2 0.07 -0.09 -0.04 -0.04 3.15 3.05 3frdX1 PHE 122 HB3 0.07 0.26 -0.12 -0.04 3.06 3.23 3frdX1 PHE 122 HD2 0.07 0.05 -0.30 -0.04 7.28 7.06 3frdX1 PHE 122 HE2 0.07 0.07 -0.20 -0.04 7.38 7.28 3frdX1 PHE 122 HZ 0.07 -0.00 -0.07 -0.04 7.32 7.28 3frdX1 PHE 123 H 0.29 0.65 0.27 -0.55 8.34 9.00 3frdX1 PHE 123 HA 0.11 0.03 0.73 -0.75 4.62 4.73 3frdX1 PHE 123 HB2 -0.01 -0.07 0.00 -0.04 3.15 3.03 3frdX1 PHE 123 HB3 -0.11 0.01 -0.01 -0.04 3.06 2.91 3frdX1 PHE 123 HD2 -0.32 -0.01 -0.14 -0.04 7.28 6.78 3frdX1 PHE 123 HE2 -0.83 -0.03 -0.12 -0.04 7.38 6.36 3frdX1 PHE 123 HZ -0.41 -0.01 -0.10 -0.04 7.32 6.75 3frdX1 PRO 124 HA -0.02 0.07 0.37 -0.51 4.44 4.36 3frdX1 PRO 124 HB2 -0.10 0.18 -0.03 -0.04 2.28 2.29 3frdX1 PRO 124 HB3 -0.09 -0.04 0.08 -0.04 2.02 1.93 3frdX1 PRO 124 HG2 -0.66 0.06 -0.04 -0.04 2.03 1.34 3frdX1 PRO 124 HG3 -0.28 0.01 -0.14 -0.04 2.03 1.58 3frdX1 PRO 124 HD2 -1.92 0.04 0.11 -0.04 3.68 1.87 3frdX1 PRO 124 HD3 -0.27 0.10 0.14 -0.04 3.65 3.57 3frdX1 PRO 125 HA -0.02 0.06 0.50 -0.51 4.44 4.48 3frdX1 PRO 125 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.21 3frdX1 PRO 125 HB3 -0.04 0.02 0.07 -0.04 2.02 2.03 3frdX1 PRO 125 HG2 -0.01 0.00 0.05 -0.04 2.03 2.03 3frdX1 PRO 125 HG3 -0.01 0.07 0.06 -0.04 2.03 2.11 3frdX1 PRO 125 HD2 -0.00 0.07 0.18 -0.04 3.68 3.88 3frdX1 PRO 125 HD3 0.01 0.12 0.18 -0.04 3.65 3.91 3frdX1 TYR 126 H -0.29 0.30 0.19 -0.55 8.29 7.93 3frdX1 TYR 126 HA 0.09 0.10 0.50 -0.75 4.56 4.50 3frdX1 TYR 126 HB2 0.16 -0.01 -0.03 -0.04 3.06 3.13 3frdX1 TYR 126 HB3 0.06 0.15 -0.22 -0.04 2.98 2.93 3frdX1 TYR 126 HD2 -0.09 0.18 -0.31 -0.04 7.15 6.89 3frdX1 TYR 126 HE2 -0.32 -0.01 -0.16 -0.04 6.85 6.31 3frdX1 THR 127 H 0.29 0.23 0.12 -0.55 8.28 8.38 3frdX1 THR 127 HA -0.05 0.21 0.87 -0.75 4.39 4.67 3frdX1 THR 127 HB 0.04 0.08 -0.06 -0.04 4.32 4.35 3frdX1 THR 127 HG23 0.10 0.01 0.01 -0.04 1.22 1.29 3frdX1 PHE 128 H 0.17 0.21 0.17 -0.55 8.34 8.34 3frdX1 PHE 128 HA 0.31 0.15 0.64 -0.75 4.62 4.96 3frdX1 PHE 128 HB2 0.08 -0.03 0.12 -0.04 3.15 3.29 3frdX1 PHE 128 HB3 0.11 0.09 0.14 -0.04 3.06 3.36 3frdX1 PHE 128 HD2 0.12 0.06 0.01 -0.04 7.28 7.43 3frdX1 PHE 128 HE2 0.08 0.00 -0.08 -0.04 7.38 7.34 3frdX1 PHE 128 HZ 0.12 0.00 -0.08 -0.04 7.32 7.32 3frdX1 GLU 129 H 0.16 -0.00 -0.24 -0.55 8.60 7.97 3frdX1 GLU 129 HA 0.10 0.13 0.60 -0.75 4.29 4.37 3frdX1 GLU 129 HB2 0.07 -0.00 0.08 -0.04 2.09 2.19 3frdX1 GLU 129 HB3 0.07 -0.07 0.01 -0.04 1.99 1.96 3frdX1 GLU 129 HG2 0.01 0.06 -0.31 -0.04 2.34 2.06 3frdX1 GLU 129 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 3frdX1 ASP 130 H 0.14 0.38 -0.41 -0.55 8.40 7.97 3frdX1 ASP 130 HA -0.15 0.22 0.87 -0.75 4.63 4.82 3frdX1 ASP 130 HB2 -0.06 0.06 0.06 -0.04 2.71 2.74 3frdX1 ASP 130 HB3 -0.54 0.03 0.07 -0.04 2.70 2.22 3frdX1 TRP 131 H 0.26 0.20 -0.09 -0.55 7.97 7.80 3frdX1 TRP 131 HA 0.05 0.24 0.85 -0.75 4.62 5.00 3frdX1 TRP 131 HB2 0.07 -0.06 -0.05 -0.04 3.23 3.16 3frdX1 TRP 131 HB3 0.06 -0.04 -0.17 -0.04 3.23 3.04 3frdX1 TRP 131 HD1 0.08 0.13 -0.12 -0.04 7.22 7.27 3frdX1 TRP 131 HE1 0.05 -0.03 -0.10 -0.04 10.20 10.07 3frdX1 TRP 131 HE3 -0.01 -0.11 -0.55 -0.04 7.59 6.88 3frdX1 TRP 131 HZ2 0.01 0.11 -0.07 -0.04 7.44 7.45 3frdX1 TRP 131 HZ3 0.01 0.08 -0.18 -0.04 7.13 7.00 3frdX1 TRP 131 HH2 0.03 0.15 -0.19 -0.04 7.19 7.13 3frdX1 GLU 132 H 0.26 0.63 0.27 -0.55 8.60 9.21 3frdX1 GLU 132 HA 0.17 0.15 0.85 -0.75 4.29 4.71 3frdX1 GLU 132 HB2 0.06 0.01 -0.03 -0.04 2.09 2.08 3frdX1 GLU 132 HB3 0.06 0.22 0.06 -0.04 1.99 2.30 3frdX1 GLU 132 HG2 0.02 -0.01 -0.14 -0.04 2.34 2.17 3frdX1 GLU 132 HG3 0.04 0.03 -0.53 -0.04 2.34 1.83 3frdX1 VAL 133 H 0.08 0.17 0.13 -0.55 8.24 8.06 3frdX1 VAL 133 HA 0.09 0.12 0.50 -0.75 4.13 4.08 3frdX1 VAL 133 HB -0.00 -0.01 0.18 -0.04 2.12 2.24 3frdX1 VAL 133 HG13 0.01 0.01 -0.19 -0.04 0.97 0.75 3frdX1 VAL 133 HG23 0.00 0.01 -0.02 -0.04 0.95 0.89 3frdX1 ALA 134 H -0.08 0.50 0.50 -0.55 8.40 8.78 3frdX1 ALA 134 HA -0.04 0.03 0.46 -0.75 4.34 4.03 3frdX1 ALA 134 HB3 -0.30 -0.01 0.04 -0.04 1.41 1.11 3frdX1 SER 135 H 0.02 0.37 0.15 -0.55 8.46 8.45 3frdX1 SER 135 HA 0.04 0.12 0.32 -0.75 4.49 4.22 3frdX1 SER 135 HB2 0.09 -0.02 0.00 -0.04 3.95 3.98 3frdX1 SER 135 HB3 0.09 0.17 0.05 -0.04 3.93 4.19 3frdX1 SER 136 H 0.04 0.27 0.10 -0.55 8.46 8.32 3frdX1 SER 136 HA 0.05 0.33 0.68 -0.75 4.49 4.80 3frdX1 SER 136 HB2 0.00 0.04 -0.07 -0.04 3.95 3.88 3frdX1 SER 136 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.93 3frdX1 VAL 137 H 0.06 0.53 0.15 -0.55 8.24 8.42 3frdX1 VAL 137 HA 0.03 0.14 0.90 -0.75 4.13 4.45 3frdX1 VAL 137 HB 0.21 -0.03 0.12 -0.04 2.12 2.37 3frdX1 VAL 137 HG13 0.09 0.03 -0.13 -0.04 0.97 0.92 3frdX1 VAL 137 HG23 0.08 -0.00 -0.18 -0.04 0.95 0.81 3frdX1 GLU 138 H -0.04 0.15 0.13 -0.55 8.60 8.29 3frdX1 GLU 138 HA -0.21 0.05 0.72 -0.75 4.29 4.09 3frdX1 GLU 138 HB2 -0.08 -0.03 0.15 -0.04 2.09 2.09 3frdX1 GLU 138 HB3 -0.14 0.12 0.07 -0.04 1.99 2.00 3frdX1 GLU 138 HG2 -0.11 0.01 0.02 -0.04 2.34 2.22 3frdX1 GLU 138 HG3 -0.07 -0.04 0.04 -0.04 2.34 2.22 3frdX1 GLY 139 H -0.60 0.70 0.48 -0.55 8.43 8.46 3frdX1 GLY 139 HA2 -0.06 0.04 0.58 -0.51 4.01 4.06 3frdX1 GLY 139 HA3 -1.03 -0.02 0.30 -0.51 4.01 2.75 3frdX1 LYS 140 H 0.03 0.08 0.14 -0.55 8.42 8.11 3frdX1 LYS 140 HA -0.05 0.09 0.56 -0.75 4.32 4.17 3frdX1 LYS 140 HB2 0.05 -0.07 0.08 -0.04 1.87 1.89 3frdX1 LYS 140 HB3 0.02 0.08 0.05 -0.04 1.79 1.90 3frdX1 LYS 140 HG2 0.03 -0.02 0.06 -0.04 1.46 1.49 3frdX1 LYS 140 HG3 0.03 -0.01 0.03 -0.04 1.46 1.47 3frdX1 LYS 140 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 3frdX1 LYS 140 HD3 -0.01 0.07 -0.08 -0.04 1.68 1.61 3frdX1 LYS 140 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 3frdX1 LYS 140 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 3frdX1 LEU 141 H -0.02 0.12 0.18 -0.55 8.37 8.11 3frdX1 LEU 141 HA 0.07 0.34 0.89 -0.75 4.35 4.90 3frdX1 LEU 141 HB2 -0.00 -0.06 0.11 -0.04 1.64 1.64 3frdX1 LEU 141 HB3 0.02 0.04 0.05 -0.04 1.64 1.70 3frdX1 LEU 141 HG -0.02 -0.03 -0.04 -0.04 1.64 1.51 3frdX1 LEU 141 HD13 0.01 -0.00 -0.07 -0.04 0.93 0.82 3frdX1 LEU 141 HD23 0.08 0.03 -0.44 -0.04 0.89 0.51 3frdX1 ASP 142 H 0.04 0.60 0.23 -0.55 8.40 8.72 3frdX1 ASP 142 HA 0.02 0.13 0.45 -0.75 4.63 4.47 3frdX1 ASP 142 HB2 0.03 -0.08 0.18 -0.04 2.71 2.79 3frdX1 ASP 142 HB3 0.03 0.23 -0.21 -0.04 2.70 2.71 3frdX1 GLU 143 H 0.02 0.17 0.14 -0.55 8.60 8.39 3frdX1 GLU 143 HA 0.03 0.16 0.31 -0.75 4.29 4.03 3frdX1 GLU 143 HB2 0.02 0.01 0.11 -0.04 2.09 2.19 3frdX1 GLU 143 HB3 0.02 0.00 0.07 -0.04 1.99 2.04 3frdX1 GLU 143 HG2 0.02 0.01 0.02 -0.04 2.34 2.35 3frdX1 GLU 143 HG3 0.02 0.02 -0.02 -0.04 2.34 2.32 3frdX1 LYS 144 H 0.03 0.02 -0.13 -0.55 8.42 7.78 3frdX1 LYS 144 HA 0.05 0.24 0.68 -0.75 4.32 4.54 3frdX1 LYS 144 HB2 0.04 -0.02 -0.03 -0.04 1.87 1.82 3frdX1 LYS 144 HB3 0.06 0.04 0.11 -0.04 1.79 1.96 3frdX1 LYS 144 HG2 0.03 -0.11 0.02 -0.04 1.46 1.36 3frdX1 LYS 144 HG3 0.04 0.04 -0.00 -0.04 1.46 1.49 3frdX1 LYS 144 HD2 0.04 0.04 -0.04 -0.04 1.69 1.70 3frdX1 LYS 144 HD3 0.04 0.05 -0.32 -0.04 1.68 1.41 3frdX1 LYS 144 HE2 0.03 -0.04 -0.03 -0.04 2.99 2.91 3frdX1 LYS 144 HE3 0.03 0.04 -0.03 -0.04 2.99 2.98 3frdX1 ASN 145 H 0.04 0.12 -0.48 -0.55 8.53 7.65 3frdX1 ASN 145 HA -0.01 0.16 0.92 -0.75 4.76 5.08 3frdX1 ASN 145 HB2 0.06 0.01 0.13 -0.04 2.88 3.03 3frdX1 ASN 145 HB3 0.04 0.10 0.08 -0.04 2.79 2.97 3frdX1 ASN 145 HD21 0.02 0.00 -0.12 -0.04 7.03 6.89 3frdX1 ASN 145 HD22 0.03 -0.08 -0.21 -0.04 7.74 7.44 3frdX1 THR 146 H 0.03 0.14 0.11 -0.55 8.28 8.02 3frdX1 THR 146 HA 0.04 0.19 0.47 -0.75 4.39 4.34 3frdX1 THR 146 HB 0.03 -0.00 0.09 -0.04 4.32 4.40 3frdX1 THR 146 HG23 0.04 0.01 -0.16 -0.04 1.22 1.07 3frdX1 ILE 147 H 0.02 -0.01 0.03 -0.55 8.25 7.73 3frdX1 ILE 147 HA 0.03 0.28 0.97 -0.75 4.18 4.71 3frdX1 ILE 147 HB 0.12 -0.01 -0.01 -0.04 1.89 1.95 3frdX1 ILE 147 HG12 0.09 -0.13 -0.20 -0.04 1.49 1.21 3frdX1 ILE 147 HG13 0.00 0.23 -0.24 -0.04 1.21 1.16 3frdX1 ILE 147 HG23 -0.08 -0.02 -0.09 -0.04 0.93 0.70 3frdX1 ILE 147 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 3frdX1 PRO 148 HA 0.01 0.10 0.43 -0.51 4.44 4.47 3frdX1 PRO 148 HB2 -0.06 -0.01 0.01 -0.04 2.28 2.18 3frdX1 PRO 148 HB3 -0.06 0.04 0.09 -0.04 2.02 2.05 3frdX1 PRO 148 HG2 -0.03 0.07 0.11 -0.04 2.03 2.14 3frdX1 PRO 148 HG3 -0.02 0.05 0.07 -0.04 2.03 2.09 3frdX1 PRO 148 HD2 -0.00 0.11 0.17 -0.04 3.68 3.91 3frdX1 PRO 148 HD3 0.01 0.25 0.23 -0.04 3.65 4.09 3frdX1 HIS 149 H -0.36 0.30 0.24 -0.55 8.41 8.05 3frdX1 HIS 149 HA -0.28 0.31 0.94 -0.75 4.63 4.84 3frdX1 HIS 149 HB2 -0.49 -0.01 -0.12 -0.04 3.26 2.61 3frdX1 HIS 149 HB3 -0.34 0.02 -0.27 -0.04 3.20 2.58 3frdX1 HIS 149 HD2 -0.82 0.01 -0.18 -0.04 6.97 5.94 3frdX1 HIS 149 HE1 -0.07 0.18 -0.25 -0.04 7.75 7.56 3frdX1 THR 150 H -0.29 0.62 0.29 -0.55 8.28 8.34 3frdX1 THR 150 HA -0.39 0.17 1.08 -0.75 4.39 4.49 3frdX1 THR 150 HB -0.15 -0.03 0.08 -0.04 4.32 4.17 3frdX1 THR 150 HG23 -0.09 0.01 -0.33 -0.04 1.22 0.77 3frdX1 PHE 151 H -0.28 0.60 0.25 -0.55 8.34 8.35 3frdX1 PHE 151 HA -0.14 0.18 0.88 -0.75 4.62 4.78 3frdX1 PHE 151 HB2 -0.07 -0.03 0.15 -0.04 3.15 3.16 3frdX1 PHE 151 HB3 -0.11 0.06 -0.05 -0.04 3.06 2.92 3frdX1 PHE 151 HD2 -0.44 0.08 -0.07 -0.04 7.28 6.81 3frdX1 PHE 151 HE2 -0.19 -0.04 -0.07 -0.04 7.38 7.04 3frdX1 PHE 151 HZ 0.03 -0.06 -0.21 -0.04 7.32 7.03 3frdX1 LEU 152 H 0.06 0.96 0.45 -0.55 8.37 9.30 3frdX1 LEU 152 HA 0.09 0.27 1.01 -0.75 4.35 4.96 3frdX1 LEU 152 HB2 0.01 -0.01 0.18 -0.04 1.64 1.78 3frdX1 LEU 152 HB3 0.08 -0.00 -0.05 -0.04 1.64 1.63 3frdX1 LEU 152 HG -0.00 -0.01 -0.13 -0.04 1.64 1.46 3frdX1 LEU 152 HD13 0.21 -0.01 -0.08 -0.04 0.93 1.01 3frdX1 LEU 152 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 3frdX1 HIS 153 H 0.14 0.49 0.23 -0.55 8.41 8.73 3frdX1 HIS 153 HA -0.22 0.32 0.97 -0.75 4.63 4.94 3frdX1 HIS 153 HB2 0.02 0.02 0.03 -0.04 3.26 3.29 3frdX1 HIS 153 HB3 0.00 -0.10 0.14 -0.04 3.20 3.20 3frdX1 HIS 153 HD2 -0.59 0.16 0.00 -0.04 6.97 6.49 3frdX1 HIS 153 HE1 0.05 0.01 -0.08 -0.04 7.75 7.68 3frdX1 LEU 154 H -0.02 0.74 0.33 -0.55 8.37 8.87 3frdX1 LEU 154 HA 0.04 0.25 1.02 -0.75 4.35 4.91 3frdX1 LEU 154 HB2 -0.24 -0.05 0.04 -0.04 1.64 1.36 3frdX1 LEU 154 HB3 0.19 -0.01 -0.11 -0.04 1.64 1.66 3frdX1 LEU 154 HG -0.03 -0.02 -0.22 -0.04 1.64 1.33 3frdX1 LEU 154 HD13 -0.25 -0.00 -0.16 -0.04 0.93 0.47 3frdX1 LEU 154 HD23 0.33 0.02 -0.26 -0.04 0.89 0.93 3frdX1 ILE 155 H 0.19 0.53 0.38 -0.55 8.25 8.81 3frdX1 ILE 155 HA 0.24 0.20 1.13 -0.75 4.18 5.00 3frdX1 ILE 155 HB -0.01 -0.04 0.10 -0.04 1.89 1.91 3frdX1 ILE 155 HG12 -0.03 0.05 -0.07 -0.04 1.49 1.41 3frdX1 ILE 155 HG13 -0.39 -0.12 -0.42 -0.04 1.21 0.23 3frdX1 ILE 155 HG23 0.03 0.08 -0.07 -0.04 0.93 0.92 3frdX1 ILE 155 HD13 -0.11 -0.00 -0.05 -0.04 0.88 0.67 3frdX1 ARG 156 H 0.18 0.55 0.34 -0.55 8.46 8.98 3frdX1 ARG 156 HA -0.91 0.06 0.46 -0.75 4.34 3.21 3frdX1 ARG 156 HB2 -0.47 0.10 0.18 -0.04 1.90 1.66 3frdX1 ARG 156 HB3 -0.18 -0.05 0.20 -0.04 1.80 1.73 3frdX1 ARG 156 HG2 -0.35 0.18 -0.08 -0.04 1.67 1.38 3frdX1 ARG 156 HG3 -0.88 -0.04 0.11 -0.04 1.67 0.82 3frdX1 ARG 156 HD2 -0.16 -0.06 0.01 -0.04 3.22 2.97 3frdX1 ARG 156 HD3 -0.24 -0.07 0.01 -0.04 3.22 2.89 3frdX1 LYS 157 H -0.35 0.65 0.25 -0.55 8.42 8.40 3frdX1 LYS 157 HA -0.07 0.12 0.45 -0.75 4.32 4.07 3frdX1 LYS 157 HB2 -0.14 0.07 0.01 -0.04 1.87 1.77 3frdX1 LYS 157 HB3 -0.06 -0.04 0.03 -0.04 1.79 1.67 3frdX1 LYS 157 HG2 -0.01 -0.02 -0.13 -0.04 1.46 1.26 3frdX1 LYS 157 HG3 -0.01 -0.06 -0.48 -0.04 1.46 0.88 3frdX1 LYS 157 HD2 0.01 0.18 -0.28 -0.04 1.69 1.56 3frdX1 LYS 157 HD3 -0.00 -0.05 -0.07 -0.04 1.68 1.51 3frdX1 LYS 157 HE2 0.04 -0.07 -0.09 -0.04 2.99 2.82 3frdX1 LYS 157 HE3 0.10 0.05 -0.36 -0.04 2.99 2.74