============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 41 0.900 20.391-178.096 -13.461 -99.200 -91.000 PHE 46 1.000 30.924-166.840 -1.062 -99.200 -91.000 PHE 56 1.000 27.822-171.378 5.597 -99.200 -91.000 TYR 59 0.840 30.459-177.560 6.502 -99.200 -91.000 TYR 67 0.840 21.456-185.729 -0.652 -99.200 -91.000 TYR 73 0.840 16.839-186.692 -7.315 -99.200 -91.000 PHE 83 1.000 23.735-179.198 4.384 -99.200 -91.000 TYR 98 0.840 30.930-171.326 9.707 -99.200 -91.000 TYR 107 0.840 14.866-173.963 -14.199 -99.200 -91.000 TYR 117 0.840 14.765-171.113 -1.369 -99.200 -91.000 TYR 121 0.840 24.401-162.248 11.836 -99.200 -91.000 TYR 130 0.840 12.201-157.494 -5.533 -99.200 -91.000 HIS 133 0.900 21.762-161.568 2.982 -99.200 -91.000 TYR 135 0.840 24.324-150.283 5.881 -99.200 -91.000 PHE 138 1.000 18.625-150.094 4.935 -99.200 -91.000 TYR 139 0.840 22.831-147.535 -0.649 -99.200 -91.000 PHE 141 1.000 15.523-155.089 -0.881 -99.200 -91.000 HIS 146 0.900 8.248-147.575 -10.285 -99.200 -91.000 HIS 147 0.900 11.600-149.277 -12.935 -99.200 -91.000 TYR 148 0.840 9.961-159.343 -9.663 -99.200 -91.000 PHE 176 1.000 29.263-151.538 -6.171 -99.200 -91.000 PHE 195 1.000 25.025-155.680 -14.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rypY1 MET -1 HA 0.02 -0.07 0.22 -0.75 4.52 3.94 1rypY1 MET -1 HB2 -0.03 -0.02 0.06 -0.04 2.15 2.13 1rypY1 MET -1 HB3 0.01 -0.05 0.01 -0.04 2.03 1.96 1rypY1 MET -1 HG2 0.00 -0.03 0.03 -0.04 2.63 2.60 1rypY1 MET -1 HG3 -0.03 -0.03 0.01 -0.04 2.56 2.48 1rypY1 MET -1 HE3 -0.10 -0.01 -0.01 -0.04 2.10 1.94 1rypY1 ASP 1 H 0.02 -0.00 0.12 -0.55 8.40 7.98 1rypY1 ASP 1 HA 0.01 0.12 0.51 -0.75 4.63 4.52 1rypY1 ASP 1 HB2 0.00 -0.05 0.02 -0.04 2.71 2.64 1rypY1 ASP 1 HB3 -0.00 0.05 0.16 -0.04 2.70 2.86 1rypY1 ILE 2 H -0.08 0.14 0.23 -0.55 8.25 7.99 1rypY1 ILE 2 HA -0.09 0.16 0.94 -0.75 4.18 4.44 1rypY1 ILE 2 HB -0.39 -0.06 0.18 -0.04 1.89 1.59 1rypY1 ILE 2 HG12 -0.26 0.01 -0.05 -0.04 1.49 1.15 1rypY1 ILE 2 HG13 -0.37 0.01 -0.06 -0.04 1.21 0.76 1rypY1 ILE 2 HG23 -0.25 0.00 -0.20 -0.04 0.93 0.44 1rypY1 ILE 2 HD13 -1.46 0.01 -0.03 -0.04 0.88 -0.64 1rypY1 ILE 3 H -0.03 0.21 0.19 -0.55 8.25 8.08 1rypY1 ILE 3 HA -0.04 0.30 1.05 -0.75 4.18 4.74 1rypY1 ILE 3 HB 0.09 -0.12 0.08 -0.04 1.89 1.90 1rypY1 ILE 3 HG12 0.00 -0.07 -0.55 -0.04 1.49 0.83 1rypY1 ILE 3 HG13 0.03 -0.03 -0.34 -0.04 1.21 0.84 1rypY1 ILE 3 HG23 0.07 0.01 -0.29 -0.04 0.93 0.67 1rypY1 ILE 3 HD13 -0.08 0.10 0.03 -0.04 0.88 0.90 1rypY1 LEU 4 H -0.03 0.85 0.39 -0.55 8.37 9.03 1rypY1 LEU 4 HA 0.03 0.26 1.09 -0.75 4.35 4.98 1rypY1 LEU 4 HB2 -0.01 -0.05 0.00 -0.04 1.64 1.54 1rypY1 LEU 4 HB3 0.04 0.04 0.01 -0.04 1.64 1.69 1rypY1 LEU 4 HG -0.05 -0.13 -0.38 -0.04 1.64 1.04 1rypY1 LEU 4 HD13 -0.03 0.00 -0.15 -0.04 0.93 0.71 1rypY1 LEU 4 HD23 0.02 0.02 -0.12 -0.04 0.89 0.76 1rypY1 GLY 5 H 0.07 0.56 0.36 -0.55 8.43 8.88 1rypY1 GLY 5 HA2 0.03 0.30 1.01 -0.51 4.01 4.85 1rypY1 GLY 5 HA3 0.03 -0.02 0.24 -0.51 4.01 3.74 1rypY1 ILE 6 H 0.05 0.65 0.32 -0.55 8.25 8.73 1rypY1 ILE 6 HA 0.11 0.22 0.98 -0.75 4.18 4.74 1rypY1 ILE 6 HB 0.11 0.01 -0.11 -0.04 1.89 1.86 1rypY1 ILE 6 HG12 0.16 -0.08 -0.07 -0.04 1.49 1.47 1rypY1 ILE 6 HG13 0.19 -0.01 -0.34 -0.04 1.21 1.01 1rypY1 ILE 6 HG23 0.08 -0.02 -0.00 -0.04 0.93 0.94 1rypY1 ILE 6 HD13 0.29 0.06 0.01 -0.04 0.88 1.20 1rypY1 ARG 7 H 0.06 1.00 0.36 -0.55 8.46 9.34 1rypY1 ARG 7 HA 0.07 0.05 1.06 -0.75 4.34 4.77 1rypY1 ARG 7 HB2 -0.01 -0.14 -0.04 -0.04 1.90 1.67 1rypY1 ARG 7 HB3 -0.02 0.10 0.27 -0.04 1.80 2.11 1rypY1 ARG 7 HG2 0.10 0.01 -0.04 -0.04 1.67 1.70 1rypY1 ARG 7 HG3 0.05 0.10 -0.14 -0.04 1.67 1.63 1rypY1 ARG 7 HD2 -0.01 0.10 0.00 -0.04 3.22 3.27 1rypY1 ARG 7 HD3 -0.06 -0.13 -0.11 -0.04 3.22 2.88 1rypY1 VAL 8 H 0.10 0.37 0.19 -0.55 8.24 8.35 1rypY1 VAL 8 HA 0.14 0.17 0.63 -0.75 4.13 4.31 1rypY1 VAL 8 HB 0.05 0.06 -0.04 -0.04 2.12 2.15 1rypY1 VAL 8 HG13 0.10 -0.00 -0.14 -0.04 0.97 0.88 1rypY1 VAL 8 HG23 0.07 -0.06 -0.10 -0.04 0.95 0.82 1rypY1 GLN 9 H 0.04 0.35 0.15 -0.55 8.47 8.46 1rypY1 GLN 9 HA 0.04 0.29 0.80 -0.75 4.36 4.74 1rypY1 GLN 9 HB2 0.01 0.03 0.15 -0.04 2.15 2.30 1rypY1 GLN 9 HB3 0.02 -0.07 0.11 -0.04 2.02 2.05 1rypY1 GLN 9 HG2 0.03 -0.08 -0.14 -0.04 2.40 2.18 1rypY1 GLN 9 HG3 0.03 0.05 0.12 -0.04 2.39 2.54 1rypY1 GLN 9 HE21 0.00 -0.02 0.03 -0.04 6.97 6.93 1rypY1 GLN 9 HE22 0.01 -0.06 -0.01 -0.04 7.69 7.59 1rypY1 ASP 10 H 0.06 -0.02 0.03 -0.55 8.40 7.92 1rypY1 ASP 10 HA 0.18 0.35 1.00 -0.75 4.63 5.40 1rypY1 ASP 10 HB2 0.05 -0.10 0.08 -0.04 2.71 2.69 1rypY1 ASP 10 HB3 0.07 -0.05 0.21 -0.04 2.70 2.90 1rypY1 SER 11 H 0.10 0.25 -0.17 -0.55 8.46 8.09 1rypY1 SER 11 HA 0.18 0.24 0.56 -0.75 4.49 4.71 1rypY1 SER 11 HB2 0.06 0.03 -0.00 -0.04 3.95 4.00 1rypY1 SER 11 HB3 0.04 0.09 -0.14 -0.04 3.93 3.88 1rypY1 VAL 12 H 0.09 0.56 0.33 -0.55 8.24 8.67 1rypY1 VAL 12 HA 0.07 0.26 1.07 -0.75 4.13 4.77 1rypY1 VAL 12 HB 0.07 -0.06 0.05 -0.04 2.12 2.14 1rypY1 VAL 12 HG13 0.04 0.00 -0.18 -0.04 0.97 0.78 1rypY1 VAL 12 HG23 0.05 0.06 -0.19 -0.04 0.95 0.83 1rypY1 ILE 13 H 0.06 0.77 0.37 -0.55 8.25 8.89 1rypY1 ILE 13 HA 0.03 0.37 1.16 -0.75 4.18 4.98 1rypY1 ILE 13 HB 0.05 -0.05 0.07 -0.04 1.89 1.92 1rypY1 ILE 13 HG12 0.05 -0.00 -0.15 -0.04 1.49 1.35 1rypY1 ILE 13 HG13 0.06 -0.04 -0.19 -0.04 1.21 1.01 1rypY1 ILE 13 HG23 0.01 -0.00 -0.16 -0.04 0.93 0.73 1rypY1 ILE 13 HD13 0.07 -0.01 -0.11 -0.04 0.88 0.80 1rypY1 LEU 14 H -0.00 0.63 0.35 -0.55 8.37 8.80 1rypY1 LEU 14 HA -0.00 0.25 1.10 -0.75 4.35 4.95 1rypY1 LEU 14 HB2 -0.01 -0.05 0.08 -0.04 1.64 1.61 1rypY1 LEU 14 HB3 -0.02 0.05 -0.04 -0.04 1.64 1.60 1rypY1 LEU 14 HG 0.03 -0.01 -0.24 -0.04 1.64 1.38 1rypY1 LEU 14 HD13 0.03 -0.01 -0.22 -0.04 0.93 0.69 1rypY1 LEU 14 HD23 0.03 0.02 -0.19 -0.04 0.89 0.71 1rypY1 ALA 15 H -0.04 0.64 0.26 -0.55 8.40 8.72 1rypY1 ALA 15 HA -0.14 0.33 0.95 -0.75 4.34 4.72 1rypY1 ALA 15 HB3 -0.16 -0.03 -0.07 -0.04 1.41 1.11 1rypY1 SER 16 H -0.09 0.57 0.28 -0.55 8.46 8.67 1rypY1 SER 16 HA -0.07 0.34 1.05 -0.75 4.49 5.05 1rypY1 SER 16 HB2 -0.09 -0.05 0.10 -0.04 3.95 3.87 1rypY1 SER 16 HB3 -0.11 0.06 0.14 -0.04 3.93 3.99 1rypY1 SER 17 H -0.06 0.42 0.37 -0.55 8.46 8.64 1rypY1 SER 17 HA 0.13 0.26 0.61 -0.75 4.49 4.74 1rypY1 SER 17 HB2 0.27 0.20 0.28 -0.04 3.95 4.66 1rypY1 SER 17 HB3 -0.07 -0.08 0.23 -0.04 3.93 3.96 1rypY1 LYS 18 H 0.13 0.58 0.22 -0.55 8.42 8.80 1rypY1 LYS 18 HA 0.03 0.33 0.85 -0.75 4.32 4.77 1rypY1 LYS 18 HB2 0.04 0.22 -0.07 -0.04 1.87 2.02 1rypY1 LYS 18 HB3 0.02 -0.13 -0.21 -0.04 1.79 1.43 1rypY1 LYS 18 HG2 0.01 0.06 -0.21 -0.04 1.46 1.28 1rypY1 LYS 18 HG3 0.04 -0.09 -0.41 -0.04 1.46 0.96 1rypY1 LYS 18 HD2 0.02 0.03 0.01 -0.04 1.69 1.72 1rypY1 LYS 18 HD3 0.02 -0.09 -0.17 -0.04 1.68 1.39 1rypY1 LYS 18 HE2 0.04 -0.10 -0.22 -0.04 2.99 2.66 1rypY1 LYS 18 HE3 0.02 0.40 0.05 -0.04 2.99 3.42 1rypY1 ALA 19 H 0.10 0.17 -0.01 -0.55 8.40 8.11 1rypY1 ALA 19 HA 0.04 0.31 0.90 -0.75 4.34 4.83 1rypY1 ALA 19 HB3 0.06 -0.03 -0.05 -0.04 1.41 1.34 1rypY1 VAL 20 H 0.03 0.51 0.27 -0.55 8.24 8.50 1rypY1 VAL 20 HA 0.04 0.15 0.75 -0.75 4.13 4.31 1rypY1 VAL 20 HB 0.03 -0.13 0.19 -0.04 2.12 2.17 1rypY1 VAL 20 HG13 0.03 0.00 -0.08 -0.04 0.97 0.89 1rypY1 VAL 20 HG23 0.04 0.03 -0.16 -0.04 0.95 0.81 1rypY1 THR 21 H 0.03 0.24 0.08 -0.55 8.28 8.09 1rypY1 THR 21 HA 0.02 0.13 1.14 -0.75 4.39 4.93 1rypY1 THR 21 HB 0.03 -0.01 0.06 -0.04 4.32 4.35 1rypY1 THR 21 HG23 0.02 0.01 -0.33 -0.04 1.22 0.88 1rypY1 ARG 22 H 0.02 0.57 0.17 -0.55 8.46 8.66 1rypY1 ARG 22 HA 0.02 0.15 1.03 -0.75 4.34 4.78 1rypY1 ARG 22 HB2 0.01 0.01 0.16 -0.04 1.90 2.04 1rypY1 ARG 22 HB3 0.01 0.00 0.07 -0.04 1.80 1.85 1rypY1 ARG 22 HG2 0.02 -0.06 -0.25 -0.04 1.67 1.34 1rypY1 ARG 22 HG3 0.02 0.01 -0.03 -0.04 1.67 1.62 1rypY1 ARG 22 HD2 0.02 -0.03 0.05 -0.04 3.22 3.22 1rypY1 ARG 22 HD3 0.02 0.29 -0.00 -0.04 3.22 3.49 1rypY1 GLY 23 H 0.01 0.20 0.03 -0.55 8.43 8.13 1rypY1 GLY 23 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 1rypY1 GLY 23 HA3 0.01 0.02 0.48 -0.51 4.01 4.01 1rypY1 ILE 24 H 0.01 0.15 0.27 -0.55 8.25 8.12 1rypY1 ILE 24 HA 0.01 0.15 0.57 -0.75 4.18 4.15 1rypY1 ILE 24 HB 0.00 -0.02 0.10 -0.04 1.89 1.93 1rypY1 ILE 24 HG12 0.00 0.01 0.07 -0.04 1.49 1.54 1rypY1 ILE 24 HG13 0.00 0.01 0.10 -0.04 1.21 1.28 1rypY1 ILE 24 HG23 0.00 0.00 0.04 -0.04 0.93 0.93 1rypY1 ILE 24 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 1rypY1 SER 25 H 0.01 0.30 -0.13 -0.55 8.46 8.09 1rypY1 SER 25 HA 0.01 0.27 1.05 -0.75 4.49 5.06 1rypY1 SER 25 HB2 0.01 -0.01 -0.04 -0.04 3.95 3.86 1rypY1 SER 25 HB3 0.01 0.08 -0.03 -0.04 3.93 3.94 1rypY1 VAL 26 H 0.01 0.22 0.13 -0.55 8.24 8.05 1rypY1 VAL 26 HA 0.02 0.08 0.82 -0.75 4.13 4.30 1rypY1 VAL 26 HB 0.01 -0.01 0.17 -0.04 2.12 2.25 1rypY1 VAL 26 HG13 0.01 -0.02 -0.14 -0.04 0.97 0.78 1rypY1 VAL 26 HG23 0.01 0.01 -0.00 -0.04 0.95 0.93 1rypY1 LEU 27 H 0.02 0.36 0.32 -0.55 8.37 8.52 1rypY1 LEU 27 HA 0.01 0.12 0.57 -0.75 4.35 4.30 1rypY1 LEU 27 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 1rypY1 LEU 27 HB3 0.02 -0.01 -0.01 -0.04 1.64 1.60 1rypY1 LEU 27 HG 0.01 -0.02 -0.00 -0.04 1.64 1.59 1rypY1 LEU 27 HD13 0.02 -0.00 -0.02 -0.04 0.93 0.88 1rypY1 LEU 27 HD23 0.01 0.01 -0.05 -0.04 0.89 0.81 1rypY1 LYS 28 H 0.02 0.32 0.19 -0.55 8.42 8.40 1rypY1 LYS 28 HA 0.01 0.16 0.73 -0.75 4.32 4.47 1rypY1 LYS 28 HB2 0.02 0.02 -0.17 -0.04 1.87 1.70 1rypY1 LYS 28 HB3 0.02 -0.00 0.01 -0.04 1.79 1.78 1rypY1 LYS 28 HG2 0.02 -0.28 0.06 -0.04 1.46 1.21 1rypY1 LYS 28 HG3 0.02 0.11 0.11 -0.04 1.46 1.65 1rypY1 LYS 28 HD2 0.02 0.03 -0.04 -0.04 1.69 1.66 1rypY1 LYS 28 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.56 1rypY1 LYS 28 HE2 0.02 -0.00 -0.12 -0.04 2.99 2.84 1rypY1 LYS 28 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1rypY1 ASP 29 H 0.01 0.15 0.14 -0.55 8.40 8.16 1rypY1 ASP 29 HA 0.02 0.21 0.80 -0.75 4.63 4.91 1rypY1 ASP 29 HB2 0.00 0.06 0.15 -0.04 2.71 2.88 1rypY1 ASP 29 HB3 0.00 -0.00 -0.07 -0.04 2.70 2.59 1rypY1 SER 30 H 0.02 -0.04 0.02 -0.55 8.46 7.91 1rypY1 SER 30 HA 0.01 0.26 0.84 -0.75 4.49 4.85 1rypY1 SER 30 HB2 0.01 0.01 0.19 -0.04 3.95 4.11 1rypY1 SER 30 HB3 0.01 0.05 -0.03 -0.04 3.93 3.92 1rypY1 ASP 31 H 0.02 0.54 -0.02 -0.55 8.40 8.40 1rypY1 ASP 31 HA 0.02 0.01 0.41 -0.75 4.63 4.32 1rypY1 ASP 31 HB2 0.03 -0.08 -0.07 -0.04 2.71 2.54 1rypY1 ASP 31 HB3 0.02 0.11 -0.16 -0.04 2.70 2.63 1rypY1 ASP 32 H 0.02 0.15 0.15 -0.55 8.40 8.17 1rypY1 ASP 32 HA -0.03 0.14 0.75 -0.75 4.63 4.73 1rypY1 ASP 32 HB2 0.00 0.07 0.07 -0.04 2.71 2.81 1rypY1 ASP 32 HB3 0.02 -0.01 0.25 -0.04 2.70 2.91 1rypY1 LYS 33 H -0.12 0.30 0.03 -0.55 8.42 8.07 1rypY1 LYS 33 HA -0.36 0.11 0.55 -0.75 4.32 3.88 1rypY1 LYS 33 HB2 -0.26 -0.02 0.20 -0.04 1.87 1.75 1rypY1 LYS 33 HB3 -0.53 0.13 0.27 -0.04 1.79 1.62 1rypY1 LYS 33 HG2 -0.05 -0.06 -0.07 -0.04 1.46 1.24 1rypY1 LYS 33 HG3 -0.07 0.05 -0.19 -0.04 1.46 1.21 1rypY1 LYS 33 HD2 -0.06 0.19 0.05 -0.04 1.69 1.82 1rypY1 LYS 33 HD3 -0.07 -0.06 0.07 -0.04 1.68 1.58 1rypY1 LYS 33 HE2 0.01 -0.12 0.03 -0.04 2.99 2.86 1rypY1 LYS 33 HE3 0.02 -0.12 0.02 -0.04 2.99 2.87 1rypY1 THR 34 H -0.12 0.53 -0.29 -0.55 8.28 7.85 1rypY1 THR 34 HA -0.20 0.27 1.01 -0.75 4.39 4.72 1rypY1 THR 34 HB -0.12 -0.08 -0.47 -0.04 4.32 3.61 1rypY1 THR 34 HG23 -0.01 -0.01 -0.31 -0.04 1.22 0.85 1rypY1 ARG 35 H 0.17 0.63 0.32 -0.55 8.46 9.03 1rypY1 ARG 35 HA 0.11 0.15 0.67 -0.75 4.34 4.52 1rypY1 ARG 35 HB2 0.16 -0.03 -0.01 -0.04 1.90 1.98 1rypY1 ARG 35 HB3 0.07 0.07 -0.12 -0.04 1.80 1.78 1rypY1 ARG 35 HG2 0.31 -0.02 -0.29 -0.04 1.67 1.63 1rypY1 ARG 35 HG3 0.03 -0.04 -0.31 -0.04 1.67 1.31 1rypY1 ARG 35 HD2 0.05 -0.03 -0.05 -0.04 3.22 3.14 1rypY1 ARG 35 HD3 0.07 -0.00 0.07 -0.04 3.22 3.32 1rypY1 GLN 36 H 0.04 0.18 0.07 -0.55 8.47 8.21 1rypY1 GLN 36 HA 0.03 0.08 0.78 -0.75 4.36 4.50 1rypY1 GLN 36 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 1rypY1 GLN 36 HB3 0.01 -0.01 0.12 -0.04 2.02 2.10 1rypY1 GLN 36 HG2 -0.01 -0.04 -0.38 -0.04 2.40 1.93 1rypY1 GLN 36 HG3 -0.01 0.06 -0.03 -0.04 2.39 2.37 1rypY1 GLN 36 HE21 -0.03 0.01 -0.00 -0.04 6.97 6.91 1rypY1 GLN 36 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 1rypY1 LEU 37 H 0.03 0.41 0.30 -0.55 8.37 8.57 1rypY1 LEU 37 HA 0.00 0.08 0.54 -0.75 4.35 4.21 1rypY1 LEU 37 HB2 0.02 -0.05 -0.07 -0.04 1.64 1.50 1rypY1 LEU 37 HB3 -0.00 -0.02 -0.05 -0.04 1.64 1.53 1rypY1 LEU 37 HG 0.05 0.02 -0.13 -0.04 1.64 1.54 1rypY1 LEU 37 HD13 0.05 -0.01 -0.19 -0.04 0.93 0.74 1rypY1 LEU 37 HD23 0.02 -0.00 -0.27 -0.04 0.89 0.59 1rypY1 SER 38 H 0.01 0.45 0.22 -0.55 8.46 8.59 1rypY1 SER 38 HA -0.01 0.22 0.51 -0.75 4.49 4.46 1rypY1 SER 38 HB2 0.01 0.04 0.11 -0.04 3.95 4.06 1rypY1 SER 38 HB3 -0.01 0.11 -0.08 -0.04 3.93 3.91 1rypY1 PRO 39 HA -0.13 0.11 0.41 -0.51 4.44 4.32 1rypY1 PRO 39 HB2 -0.39 0.07 0.04 -0.04 2.28 1.96 1rypY1 PRO 39 HB3 -0.13 0.05 0.12 -0.04 2.02 2.02 1rypY1 PRO 39 HG2 -0.01 0.01 0.07 -0.04 2.03 2.05 1rypY1 PRO 39 HG3 -0.03 0.09 0.06 -0.04 2.03 2.10 1rypY1 PRO 39 HD2 -0.01 0.09 0.20 -0.04 3.68 3.92 1rypY1 PRO 39 HD3 -0.03 0.18 0.11 -0.04 3.65 3.86 1rypY1 HIS 40 H 0.03 0.03 -0.44 -0.55 8.41 7.48 1rypY1 HIS 40 HA 0.04 0.25 0.93 -0.75 4.63 5.10 1rypY1 HIS 40 HB2 0.04 -0.02 0.06 -0.04 3.26 3.30 1rypY1 HIS 40 HB3 0.12 0.01 0.27 -0.04 3.20 3.56 1rypY1 HIS 40 HD2 -0.00 0.12 0.00 -0.04 6.97 7.04 1rypY1 HIS 40 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 1rypY1 THR 41 H 0.04 0.52 -0.11 -0.55 8.28 8.18 1rypY1 THR 41 HA 0.09 0.24 1.01 -0.75 4.39 4.97 1rypY1 THR 41 HB 0.04 -0.11 -0.00 -0.04 4.32 4.20 1rypY1 THR 41 HG23 0.06 0.00 -0.24 -0.04 1.22 1.00 1rypY1 LEU 42 H 0.07 0.67 0.31 -0.55 8.37 8.88 1rypY1 LEU 42 HA 0.05 0.15 1.09 -0.75 4.35 4.88 1rypY1 LEU 42 HB2 0.04 0.00 -0.17 -0.04 1.64 1.47 1rypY1 LEU 42 HB3 0.05 0.03 0.05 -0.04 1.64 1.72 1rypY1 LEU 42 HG 0.03 0.02 -0.27 -0.04 1.64 1.38 1rypY1 LEU 42 HD13 0.03 0.04 -0.29 -0.04 0.93 0.66 1rypY1 LEU 42 HD23 0.01 -0.01 -0.20 -0.04 0.89 0.66 1rypY1 MET 43 H 0.09 0.60 0.35 -0.55 8.47 8.96 1rypY1 MET 43 HA 0.11 0.34 1.23 -0.75 4.52 5.45 1rypY1 MET 43 HB2 0.12 -0.07 -0.10 -0.04 2.15 2.06 1rypY1 MET 43 HB3 0.16 -0.02 0.09 -0.04 2.03 2.22 1rypY1 MET 43 HG2 0.29 0.05 -0.27 -0.04 2.63 2.66 1rypY1 MET 43 HG3 0.18 0.07 -0.06 -0.04 2.56 2.72 1rypY1 MET 43 HE3 0.10 -0.00 -0.15 -0.04 2.10 2.00 1rypY1 SER 44 H 0.10 0.59 0.40 -0.55 8.46 9.00 1rypY1 SER 44 HA -0.21 0.30 1.08 -0.75 4.49 4.91 1rypY1 SER 44 HB2 -0.12 0.07 0.07 -0.04 3.95 3.94 1rypY1 SER 44 HB3 -0.06 -0.04 -0.02 -0.04 3.93 3.77 1rypY1 PHE 45 H -0.68 0.58 0.28 -0.55 8.34 7.97 1rypY1 PHE 45 HA 0.04 0.27 1.03 -0.75 4.62 5.21 1rypY1 PHE 45 HB2 0.04 -0.06 -0.16 -0.04 3.15 2.92 1rypY1 PHE 45 HB3 0.08 0.02 -0.27 -0.04 3.06 2.85 1rypY1 PHE 45 HD2 0.04 -0.03 -0.41 -0.04 7.28 6.85 1rypY1 PHE 45 HE2 0.03 -0.02 -0.30 -0.04 7.38 7.05 1rypY1 PHE 45 HZ 0.03 0.09 -0.20 -0.04 7.32 7.20 1rypY1 ALA 46 H 0.10 0.69 0.38 -0.55 8.40 9.02 1rypY1 ALA 46 HA 0.10 0.14 0.82 -0.75 4.34 4.64 1rypY1 ALA 46 HB3 0.02 -0.01 -0.12 -0.04 1.41 1.26 1rypY1 GLY 47 H 0.04 0.29 0.19 -0.55 8.43 8.41 1rypY1 GLY 47 HA2 -0.05 0.03 0.39 -0.51 4.01 3.87 1rypY1 GLY 47 HA3 -0.04 0.22 0.77 -0.51 4.01 4.45 1rypY1 GLU 48 H -0.04 0.67 0.31 -0.55 8.60 9.00 1rypY1 GLU 48 HA -0.01 0.08 0.54 -0.75 4.29 4.15 1rypY1 GLU 48 HB2 -0.04 0.09 0.17 -0.04 2.09 2.27 1rypY1 GLU 48 HB3 -0.01 -0.04 0.21 -0.04 1.99 2.10 1rypY1 GLU 48 HG2 -0.01 0.11 0.03 -0.04 2.34 2.42 1rypY1 GLU 48 HG3 0.01 -0.26 -0.24 -0.04 2.34 1.81 1rypY1 ALA 49 H 0.01 0.19 0.23 -0.55 8.40 8.28 1rypY1 ALA 49 HA 0.03 0.10 0.37 -0.75 4.34 4.09 1rypY1 ALA 49 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 1rypY1 GLY 50 H 0.02 0.07 0.05 -0.55 8.43 8.03 1rypY1 GLY 50 HA2 0.03 0.23 0.95 -0.51 4.01 4.70 1rypY1 GLY 50 HA3 0.03 0.07 0.34 -0.51 4.01 3.93 1rypY1 ASP 51 H 0.04 0.09 0.01 -0.55 8.40 8.00 1rypY1 ASP 51 HA 0.13 0.07 0.33 -0.75 4.63 4.41 1rypY1 ASP 51 HB2 0.04 0.10 0.02 -0.04 2.71 2.83 1rypY1 ASP 51 HB3 0.15 -0.04 -0.08 -0.04 2.70 2.69 1rypY1 THR 52 H 0.02 0.45 -0.42 -0.55 8.28 7.77 1rypY1 THR 52 HA -0.07 0.02 0.32 -0.75 4.39 3.90 1rypY1 THR 52 HB 0.05 0.25 -0.24 -0.04 4.32 4.34 1rypY1 THR 52 HG23 0.17 -0.01 -0.17 -0.04 1.22 1.17 1rypY1 VAL 53 H -0.03 0.25 -0.13 -0.55 8.24 7.77 1rypY1 VAL 53 HA -0.39 0.07 0.31 -0.75 4.13 3.37 1rypY1 VAL 53 HB -0.00 0.06 0.08 -0.04 2.12 2.22 1rypY1 VAL 53 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.83 1rypY1 VAL 53 HG23 0.11 0.01 -0.02 -0.04 0.95 1.01 1rypY1 GLN 54 H -0.03 0.41 -0.23 -0.55 8.47 8.08 1rypY1 GLN 54 HA -0.01 0.04 0.35 -0.75 4.36 3.99 1rypY1 GLN 54 HB2 0.06 0.03 0.06 -0.04 2.15 2.26 1rypY1 GLN 54 HB3 0.08 -0.00 -0.07 -0.04 2.02 1.98 1rypY1 GLN 54 HG2 0.02 -0.02 0.01 -0.04 2.40 2.37 1rypY1 GLN 54 HG3 0.05 -0.04 -0.07 -0.04 2.39 2.29 1rypY1 GLN 54 HE21 0.03 0.01 -0.03 -0.04 6.97 6.94 1rypY1 GLN 54 HE22 0.03 -0.01 -0.03 -0.04 7.69 7.64 1rypY1 PHE 55 H -0.06 0.64 -0.20 -0.55 8.34 8.17 1rypY1 PHE 55 HA -0.41 0.03 0.43 -0.75 4.62 3.92 1rypY1 PHE 55 HB2 -0.85 0.00 0.08 -0.04 3.15 2.34 1rypY1 PHE 55 HB3 -0.37 0.09 0.10 -0.04 3.06 2.83 1rypY1 PHE 55 HD2 -0.70 0.01 -0.13 -0.04 7.28 6.42 1rypY1 PHE 55 HE2 -0.07 0.00 -0.16 -0.04 7.38 7.11 1rypY1 PHE 55 HZ -0.08 0.07 -0.05 -0.04 7.32 7.22 1rypY1 ALA 56 H -0.27 0.55 -0.15 -0.55 8.40 7.98 1rypY1 ALA 56 HA -0.26 -0.02 0.25 -0.75 4.34 3.56 1rypY1 ALA 56 HB3 -0.69 0.02 -0.02 -0.04 1.41 0.67 1rypY1 GLU 57 H -0.14 0.72 -0.12 -0.55 8.60 8.51 1rypY1 GLU 57 HA -0.05 0.00 0.47 -0.75 4.29 3.96 1rypY1 GLU 57 HB2 -0.02 0.11 0.07 -0.04 2.09 2.21 1rypY1 GLU 57 HB3 -0.01 -0.04 0.04 -0.04 1.99 1.94 1rypY1 GLU 57 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 1rypY1 GLU 57 HG3 -0.05 0.07 0.06 -0.04 2.34 2.38 1rypY1 TYR 58 H -0.03 0.42 -0.42 -0.55 8.29 7.71 1rypY1 TYR 58 HA -0.06 0.02 0.51 -0.75 4.56 4.28 1rypY1 TYR 58 HB2 -0.06 0.01 0.11 -0.04 3.06 3.08 1rypY1 TYR 58 HB3 -0.25 0.16 0.24 -0.04 2.98 3.09 1rypY1 TYR 58 HD2 -0.18 0.01 -0.03 -0.04 7.15 6.91 1rypY1 TYR 58 HE2 -0.00 -0.00 -0.05 -0.04 6.85 6.75 1rypY1 ILE 59 H -0.28 0.61 -0.02 -0.55 8.25 8.02 1rypY1 ILE 59 HA -0.18 0.00 0.29 -0.75 4.18 3.54 1rypY1 ILE 59 HB -0.24 0.12 0.07 -0.04 1.89 1.79 1rypY1 ILE 59 HG12 -1.03 0.18 0.02 -0.04 1.49 0.61 1rypY1 ILE 59 HG13 -0.73 -0.04 -0.08 -0.04 1.21 0.32 1rypY1 ILE 59 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 1rypY1 ILE 59 HD13 -0.24 -0.02 -0.08 -0.04 0.88 0.51 1rypY1 GLN 60 H -0.11 0.53 -0.22 -0.55 8.47 8.12 1rypY1 GLN 60 HA -0.04 0.00 0.40 -0.75 4.36 3.96 1rypY1 GLN 60 HB2 -0.02 -0.00 0.01 -0.04 2.15 2.10 1rypY1 GLN 60 HB3 -0.04 0.06 0.15 -0.04 2.02 2.14 1rypY1 GLN 60 HG2 -0.02 -0.03 -0.17 -0.04 2.40 2.14 1rypY1 GLN 60 HG3 -0.01 0.17 0.05 -0.04 2.39 2.56 1rypY1 GLN 60 HE21 0.02 -0.09 0.03 -0.04 6.97 6.90 1rypY1 GLN 60 HE22 0.01 0.41 0.06 -0.04 7.69 8.14 1rypY1 ALA 61 H -0.08 0.59 -0.14 -0.55 8.40 8.23 1rypY1 ALA 61 HA -0.05 -0.03 0.36 -0.75 4.34 3.88 1rypY1 ALA 61 HB3 -0.06 0.04 0.15 -0.04 1.41 1.50 1rypY1 ASN 62 H -0.21 0.58 -0.20 -0.55 8.53 8.15 1rypY1 ASN 62 HA -0.12 0.01 0.45 -0.75 4.76 4.35 1rypY1 ASN 62 HB2 -0.15 0.09 0.09 -0.04 2.88 2.87 1rypY1 ASN 62 HB3 -0.24 -0.06 -0.06 -0.04 2.79 2.39 1rypY1 ASN 62 HD21 -0.02 -0.01 -0.02 -0.04 7.03 6.94 1rypY1 ASN 62 HD22 -0.04 -0.03 -0.00 -0.04 7.74 7.63 1rypY1 ILE 63 H -0.11 0.63 -0.05 -0.55 8.25 8.17 1rypY1 ILE 63 HA -0.18 -0.02 0.64 -0.75 4.18 3.87 1rypY1 ILE 63 HB -0.06 0.20 0.23 -0.04 1.89 2.22 1rypY1 ILE 63 HG12 -0.07 0.31 0.09 -0.04 1.49 1.77 1rypY1 ILE 63 HG13 -0.03 -0.10 -0.04 -0.04 1.21 0.99 1rypY1 ILE 63 HG23 -0.08 -0.06 -0.07 -0.04 0.93 0.68 1rypY1 ILE 63 HD13 -0.24 -0.03 -0.04 -0.04 0.88 0.53 1rypY1 GLN 64 H -0.05 0.75 0.08 -0.55 8.47 8.70 1rypY1 GLN 64 HA -0.01 -0.01 0.40 -0.75 4.36 3.99 1rypY1 GLN 64 HB2 -0.03 0.13 0.14 -0.04 2.15 2.35 1rypY1 GLN 64 HB3 -0.01 -0.08 0.04 -0.04 2.02 1.93 1rypY1 GLN 64 HG2 -0.01 -0.06 0.06 -0.04 2.40 2.34 1rypY1 GLN 64 HG3 -0.02 0.18 0.11 -0.04 2.39 2.62 1rypY1 GLN 64 HE21 -0.01 -0.06 -0.02 -0.04 6.97 6.84 1rypY1 GLN 64 HE22 -0.01 0.07 -0.03 -0.04 7.69 7.69 1rypY1 LEU 65 H -0.04 0.36 -0.41 -0.55 8.37 7.73 1rypY1 LEU 65 HA -0.02 0.03 0.55 -0.75 4.35 4.16 1rypY1 LEU 65 HB2 -0.04 0.05 0.10 -0.04 1.64 1.72 1rypY1 LEU 65 HB3 -0.05 0.14 0.13 -0.04 1.64 1.82 1rypY1 LEU 65 HG -0.05 -0.03 -0.19 -0.04 1.64 1.34 1rypY1 LEU 65 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.90 1rypY1 LEU 65 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1rypY1 TYR 66 H 0.05 0.42 -0.11 -0.55 8.29 8.10 1rypY1 TYR 66 HA -0.07 0.02 0.55 -0.75 4.56 4.31 1rypY1 TYR 66 HB2 -0.18 0.10 0.21 -0.04 3.06 3.15 1rypY1 TYR 66 HB3 -0.11 0.08 0.23 -0.04 2.98 3.14 1rypY1 TYR 66 HD2 -0.08 0.07 -0.21 -0.04 7.15 6.89 1rypY1 TYR 66 HE2 0.01 -0.00 -0.09 -0.04 6.85 6.72 1rypY1 SER 67 H 0.11 0.60 -0.04 -0.55 8.46 8.58 1rypY1 SER 67 HA 0.17 0.25 0.45 -0.75 4.49 4.62 1rypY1 SER 67 HB2 0.03 0.14 0.14 -0.04 3.95 4.22 1rypY1 SER 67 HB3 0.04 -0.07 -0.03 -0.04 3.93 3.84 1rypY1 ILE 68 H 0.01 0.34 -0.32 -0.55 8.25 7.73 1rypY1 ILE 68 HA 0.01 0.09 0.81 -0.75 4.18 4.33 1rypY1 ILE 68 HB -0.01 0.15 0.20 -0.04 1.89 2.19 1rypY1 ILE 68 HG12 0.00 -0.02 0.08 -0.04 1.49 1.51 1rypY1 ILE 68 HG13 0.00 -0.02 -0.02 -0.04 1.21 1.13 1rypY1 ILE 68 HG23 -0.02 -0.01 -0.10 -0.04 0.93 0.77 1rypY1 ILE 68 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 1rypY1 ARG 69 H -0.06 0.53 0.00 -0.55 8.46 8.38 1rypY1 ARG 69 HA -0.06 0.00 0.39 -0.75 4.34 3.92 1rypY1 ARG 69 HB2 -0.10 0.01 0.17 -0.04 1.90 1.94 1rypY1 ARG 69 HB3 -0.22 0.06 0.20 -0.04 1.80 1.80 1rypY1 ARG 69 HG2 -0.14 0.01 -0.15 -0.04 1.67 1.35 1rypY1 ARG 69 HG3 -0.09 -0.04 0.06 -0.04 1.67 1.55 1rypY1 ARG 69 HD2 -0.26 -0.01 -0.02 -0.04 3.22 2.89 1rypY1 ARG 69 HD3 -0.13 -0.04 -0.02 -0.04 3.22 2.99 1rypY1 GLU 70 H -0.10 0.42 -0.27 -0.55 8.60 8.10 1rypY1 GLU 70 HA -0.09 0.15 0.73 -0.75 4.29 4.33 1rypY1 GLU 70 HB2 -0.27 0.26 0.08 -0.04 2.09 2.11 1rypY1 GLU 70 HB3 0.06 -0.08 -0.13 -0.04 1.99 1.80 1rypY1 GLU 70 HG2 -0.33 -0.07 -0.05 -0.04 2.34 1.85 1rypY1 GLU 70 HG3 -0.11 -0.02 -0.01 -0.04 2.34 2.15 1rypY1 ASP 71 H 0.02 0.30 -0.19 -0.55 8.40 7.98 1rypY1 ASP 71 HA 0.05 0.05 0.36 -0.75 4.63 4.34 1rypY1 ASP 71 HB2 0.02 0.02 -0.08 -0.04 2.71 2.63 1rypY1 ASP 71 HB3 0.04 0.12 0.15 -0.04 2.70 2.98 1rypY1 TYR 72 H 0.18 0.33 0.00 -0.55 8.29 8.24 1rypY1 TYR 72 HA 0.04 0.09 0.69 -0.75 4.56 4.64 1rypY1 TYR 72 HB2 0.05 0.21 -0.47 -0.04 3.06 2.80 1rypY1 TYR 72 HB3 0.12 -0.08 -0.25 -0.04 2.98 2.74 1rypY1 TYR 72 HD2 0.06 0.02 -0.15 -0.04 7.15 7.04 1rypY1 TYR 72 HE2 0.02 -0.05 -0.03 -0.04 6.85 6.74 1rypY1 GLU 73 H -0.49 0.20 0.08 -0.55 8.60 7.84 1rypY1 GLU 73 HA -0.01 0.14 0.90 -0.75 4.29 4.57 1rypY1 GLU 73 HB2 -0.03 0.03 0.02 -0.04 2.09 2.07 1rypY1 GLU 73 HB3 -0.16 -0.02 0.14 -0.04 1.99 1.90 1rypY1 GLU 73 HG2 -0.04 0.20 -0.25 -0.04 2.34 2.21 1rypY1 GLU 73 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.29 1rypY1 LEU 74 H -0.07 0.17 0.05 -0.55 8.37 7.97 1rypY1 LEU 74 HA -0.02 0.04 0.39 -0.75 4.35 4.01 1rypY1 LEU 74 HB2 -0.22 -0.00 0.03 -0.04 1.64 1.41 1rypY1 LEU 74 HB3 -0.19 -0.02 -0.11 -0.04 1.64 1.28 1rypY1 LEU 74 HG -0.85 0.06 -0.05 -0.04 1.64 0.76 1rypY1 LEU 74 HD13 -0.83 0.01 -0.08 -0.04 0.93 -0.01 1rypY1 LEU 74 HD23 -0.32 -0.01 -0.04 -0.04 0.89 0.49 1rypY1 SER 75 H -0.02 0.09 0.13 -0.55 8.46 8.11 1rypY1 SER 75 HA -0.04 0.19 0.35 -0.75 4.49 4.23 1rypY1 SER 75 HB2 -0.00 0.01 0.12 -0.04 3.95 4.03 1rypY1 SER 75 HB3 0.00 0.12 0.12 -0.04 3.93 4.13 1rypY1 PRO 76 HA 0.03 0.11 0.34 -0.51 4.44 4.41 1rypY1 PRO 76 HB2 0.19 0.03 -0.06 -0.04 2.28 2.40 1rypY1 PRO 76 HB3 0.16 0.07 -0.06 -0.04 2.02 2.15 1rypY1 PRO 76 HG2 0.03 0.07 -0.38 -0.04 2.03 1.71 1rypY1 PRO 76 HG3 0.06 0.13 -0.15 -0.04 2.03 2.03 1rypY1 PRO 76 HD2 0.01 0.06 0.13 -0.04 3.68 3.84 1rypY1 PRO 76 HD3 -0.01 0.18 0.11 -0.04 3.65 3.90 1rypY1 GLN 77 H 0.04 0.15 -0.22 -0.55 8.47 7.90 1rypY1 GLN 77 HA -0.36 0.10 0.25 -0.75 4.36 3.59 1rypY1 GLN 77 HB2 0.08 0.02 0.03 -0.04 2.15 2.24 1rypY1 GLN 77 HB3 -0.01 -0.01 -0.07 -0.04 2.02 1.89 1rypY1 GLN 77 HG2 0.04 0.02 -0.02 -0.04 2.40 2.39 1rypY1 GLN 77 HG3 0.05 0.05 -0.05 -0.04 2.39 2.40 1rypY1 GLN 77 HE21 -0.05 0.02 -0.06 -0.04 6.97 6.84 1rypY1 GLN 77 HE22 -0.06 0.02 -0.05 -0.04 7.69 7.56 1rypY1 ALA 78 H -0.05 0.06 -0.50 -0.55 8.40 7.36 1rypY1 ALA 78 HA -0.06 0.10 0.44 -0.75 4.34 4.07 1rypY1 ALA 78 HB3 -0.09 0.04 0.01 -0.04 1.41 1.33 1rypY1 VAL 79 H -0.07 0.53 -0.19 -0.55 8.24 7.96 1rypY1 VAL 79 HA -0.03 0.05 0.31 -0.75 4.13 3.71 1rypY1 VAL 79 HB -0.02 0.07 0.04 -0.04 2.12 2.17 1rypY1 VAL 79 HG13 0.03 -0.01 -0.18 -0.04 0.97 0.77 1rypY1 VAL 79 HG23 -0.07 0.06 -0.15 -0.04 0.95 0.75 1rypY1 SER 80 H -0.16 0.54 -0.32 -0.55 8.46 7.98 1rypY1 SER 80 HA -0.04 0.02 0.30 -0.75 4.49 4.02 1rypY1 SER 80 HB2 -0.30 -0.05 -0.08 -0.04 3.95 3.48 1rypY1 SER 80 HB3 -0.43 0.04 -0.03 -0.04 3.93 3.47 1rypY1 SER 81 H -0.12 0.47 -0.19 -0.55 8.46 8.08 1rypY1 SER 81 HA -0.05 0.02 0.46 -0.75 4.49 4.17 1rypY1 SER 81 HB2 -0.02 0.07 0.12 -0.04 3.95 4.08 1rypY1 SER 81 HB3 -0.00 -0.02 0.00 -0.04 3.93 3.87 1rypY1 PHE 82 H 0.12 0.49 -0.31 -0.55 8.34 8.09 1rypY1 PHE 82 HA -0.01 0.03 0.40 -0.75 4.62 4.29 1rypY1 PHE 82 HB2 -0.06 -0.00 0.05 -0.04 3.15 3.09 1rypY1 PHE 82 HB3 -0.07 0.16 0.13 -0.04 3.06 3.25 1rypY1 PHE 82 HD2 -0.04 0.01 -0.07 -0.04 7.28 7.15 1rypY1 PHE 82 HE2 -0.08 -0.00 -0.06 -0.04 7.38 7.19 1rypY1 PHE 82 HZ -0.14 0.00 -0.07 -0.04 7.32 7.07 1rypY1 VAL 83 H 0.08 0.52 -0.12 -0.55 8.24 8.17 1rypY1 VAL 83 HA -0.10 0.00 0.35 -0.75 4.13 3.64 1rypY1 VAL 83 HB 0.06 0.07 0.07 -0.04 2.12 2.28 1rypY1 VAL 83 HG13 0.24 -0.02 -0.19 -0.04 0.97 0.96 1rypY1 VAL 83 HG23 0.09 0.05 -0.05 -0.04 0.95 1.00 1rypY1 ARG 84 H -0.01 0.63 -0.21 -0.55 8.46 8.31 1rypY1 ARG 84 HA 0.01 -0.04 0.31 -0.75 4.34 3.86 1rypY1 ARG 84 HB2 -0.01 0.04 0.06 -0.04 1.90 1.95 1rypY1 ARG 84 HB3 -0.02 0.07 0.09 -0.04 1.80 1.91 1rypY1 ARG 84 HG2 -0.02 -0.02 -0.00 -0.04 1.67 1.59 1rypY1 ARG 84 HG3 -0.00 -0.13 -0.16 -0.04 1.67 1.34 1rypY1 ARG 84 HD2 -0.01 0.05 0.08 -0.04 3.22 3.31 1rypY1 ARG 84 HD3 -0.01 -0.07 -0.01 -0.04 3.22 3.10 1rypY1 GLN 85 H -0.05 0.59 -0.10 -0.55 8.47 8.37 1rypY1 GLN 85 HA -0.02 0.03 0.43 -0.75 4.36 4.04 1rypY1 GLN 85 HB2 -0.01 0.03 0.12 -0.04 2.15 2.24 1rypY1 GLN 85 HB3 -0.08 0.09 0.07 -0.04 2.02 2.06 1rypY1 GLN 85 HG2 -0.01 -0.02 -0.14 -0.04 2.40 2.19 1rypY1 GLN 85 HG3 -0.00 -0.01 0.02 -0.04 2.39 2.35 1rypY1 GLN 85 HE21 0.04 -0.02 -0.03 -0.04 6.97 6.91 1rypY1 GLN 85 HE22 0.02 0.00 -0.02 -0.04 7.69 7.65 1rypY1 GLU 86 H -0.14 0.45 -0.32 -0.55 8.60 8.04 1rypY1 GLU 86 HA 0.01 0.02 0.45 -0.75 4.29 4.02 1rypY1 GLU 86 HB2 0.03 0.12 0.13 -0.04 2.09 2.34 1rypY1 GLU 86 HB3 0.27 -0.07 -0.02 -0.04 1.99 2.13 1rypY1 GLU 86 HG2 -0.73 0.19 0.01 -0.04 2.34 1.76 1rypY1 GLU 86 HG3 -0.28 -0.06 -0.05 -0.04 2.34 1.91 1rypY1 LEU 87 H 0.05 0.52 -0.11 -0.55 8.37 8.28 1rypY1 LEU 87 HA -0.02 -0.03 0.46 -0.75 4.35 4.00 1rypY1 LEU 87 HB2 -0.03 0.07 0.13 -0.04 1.64 1.77 1rypY1 LEU 87 HB3 -0.09 0.03 -0.11 -0.04 1.64 1.43 1rypY1 LEU 87 HG -0.01 0.06 -0.02 -0.04 1.64 1.63 1rypY1 LEU 87 HD13 -0.06 -0.01 -0.21 -0.04 0.93 0.61 1rypY1 LEU 87 HD23 -0.70 -0.02 -0.04 -0.04 0.89 0.09 1rypY1 ALA 88 H -0.02 0.76 -0.04 -0.55 8.40 8.56 1rypY1 ALA 88 HA -0.05 0.11 0.27 -0.75 4.34 3.92 1rypY1 ALA 88 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 1rypY1 LYS 89 H 0.01 0.28 -0.77 -0.55 8.42 7.38 1rypY1 LYS 89 HA -0.01 0.06 0.64 -0.75 4.32 4.26 1rypY1 LYS 89 HB2 0.03 0.22 0.21 -0.04 1.87 2.29 1rypY1 LYS 89 HB3 0.01 -0.10 -0.04 -0.04 1.79 1.61 1rypY1 LYS 89 HG2 0.01 -0.07 0.02 -0.04 1.46 1.37 1rypY1 LYS 89 HG3 0.00 0.31 0.03 -0.04 1.46 1.76 1rypY1 LYS 89 HD2 0.04 -0.01 0.01 -0.04 1.69 1.69 1rypY1 LYS 89 HD3 0.03 -0.06 -0.02 -0.04 1.68 1.60 1rypY1 LYS 89 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 1rypY1 LYS 89 HE3 0.02 0.01 -0.12 -0.04 2.99 2.85 1rypY1 SER 90 H 0.02 0.42 0.06 -0.55 8.46 8.41 1rypY1 SER 90 HA -0.07 0.00 0.43 -0.75 4.49 4.10 1rypY1 SER 90 HB2 -0.19 -0.10 0.22 -0.04 3.95 3.83 1rypY1 SER 90 HB3 0.07 0.12 0.23 -0.04 3.93 4.31 1rypY1 ILE 91 H -0.03 0.31 -0.40 -0.55 8.25 7.58 1rypY1 ILE 91 HA -0.03 0.03 0.38 -0.75 4.18 3.81 1rypY1 ILE 91 HB -0.09 0.12 0.12 -0.04 1.89 2.00 1rypY1 ILE 91 HG12 -0.17 -0.07 0.05 -0.04 1.49 1.27 1rypY1 ILE 91 HG13 -0.06 -0.01 0.06 -0.04 1.21 1.15 1rypY1 ILE 91 HG23 -0.06 0.05 -0.05 -0.04 0.93 0.83 1rypY1 ILE 91 HD13 -0.03 0.02 0.02 -0.04 0.88 0.85 1rypY1 ARG 92 H -0.03 0.31 -0.38 -0.55 8.46 7.80 1rypY1 ARG 92 HA -0.02 0.20 0.85 -0.75 4.34 4.61 1rypY1 ARG 92 HB2 -0.02 0.03 0.04 -0.04 1.90 1.91 1rypY1 ARG 92 HB3 -0.02 -0.04 0.17 -0.04 1.80 1.87 1rypY1 ARG 92 HG2 -0.02 -0.01 0.06 -0.04 1.67 1.67 1rypY1 ARG 92 HG3 -0.02 0.03 -0.12 -0.04 1.67 1.51 1rypY1 ARG 92 HD2 -0.02 -0.02 0.02 -0.04 3.22 3.16 1rypY1 ARG 92 HD3 -0.02 -0.04 0.00 -0.04 3.22 3.13 1rypY1 SER 93 H -0.04 0.44 -0.43 -0.55 8.46 7.87 1rypY1 SER 93 HA -0.05 0.06 0.46 -0.75 4.49 4.21 1rypY1 SER 93 HB2 -0.08 0.02 0.04 -0.04 3.95 3.90 1rypY1 SER 93 HB3 -0.09 0.33 0.01 -0.04 3.93 4.13 1rypY1 ARG 94 H -0.06 0.07 0.09 -0.55 8.46 8.00 1rypY1 ARG 94 HA -0.04 0.09 0.40 -0.75 4.34 4.04 1rypY1 ARG 94 HB2 -0.04 0.00 0.12 -0.04 1.90 1.94 1rypY1 ARG 94 HB3 -0.06 -0.07 0.13 -0.04 1.80 1.76 1rypY1 ARG 94 HG2 -0.04 0.01 -0.18 -0.04 1.67 1.41 1rypY1 ARG 94 HG3 -0.03 0.02 0.03 -0.04 1.67 1.64 1rypY1 ARG 94 HD2 -0.03 -0.01 -0.02 -0.04 3.22 3.12 1rypY1 ARG 94 HD3 -0.03 0.00 0.01 -0.04 3.22 3.16 1rypY1 ARG 95 H -0.10 0.07 -0.16 -0.55 8.46 7.73 1rypY1 ARG 95 HA -0.05 0.24 0.72 -0.75 4.34 4.49 1rypY1 ARG 95 HB2 -0.06 -0.03 -0.13 -0.04 1.90 1.64 1rypY1 ARG 95 HB3 -0.10 -0.07 0.10 -0.04 1.80 1.69 1rypY1 ARG 95 HG2 -0.05 0.08 -0.07 -0.04 1.67 1.58 1rypY1 ARG 95 HG3 -0.04 0.05 0.04 -0.04 1.67 1.68 1rypY1 ARG 95 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1rypY1 ARG 95 HD3 -0.04 -0.00 -0.02 -0.04 3.22 3.11 1rypY1 PRO 96 HA -0.13 0.00 0.55 -0.51 4.44 4.35 1rypY1 PRO 96 HB2 0.03 -0.09 -0.08 -0.04 2.28 2.10 1rypY1 PRO 96 HB3 0.00 0.06 -0.12 -0.04 2.02 1.93 1rypY1 PRO 96 HG2 -0.00 0.05 0.01 -0.04 2.03 2.04 1rypY1 PRO 96 HG3 -0.04 0.18 -0.07 -0.04 2.03 2.06 1rypY1 PRO 96 HD2 -0.02 0.02 0.10 -0.04 3.68 3.73 1rypY1 PRO 96 HD3 -0.04 0.30 -0.31 -0.04 3.65 3.56 1rypY1 TYR 97 H -0.06 0.12 0.16 -0.55 8.29 7.96 1rypY1 TYR 97 HA -0.06 -0.01 0.41 -0.75 4.56 4.15 1rypY1 TYR 97 HB2 -0.20 0.07 0.16 -0.04 3.06 3.05 1rypY1 TYR 97 HB3 -0.25 -0.06 -0.03 -0.04 2.98 2.59 1rypY1 TYR 97 HD2 -0.05 -0.02 0.03 -0.04 7.15 7.07 1rypY1 TYR 97 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.77 1rypY1 GLN 98 H 0.05 0.08 0.03 -0.55 8.47 8.08 1rypY1 GLN 98 HA 0.02 0.25 0.82 -0.75 4.36 4.69 1rypY1 GLN 98 HB2 -0.07 -0.17 0.27 -0.04 2.15 2.15 1rypY1 GLN 98 HB3 -0.21 -0.01 0.16 -0.04 2.02 1.92 1rypY1 GLN 98 HG2 -0.00 0.16 -0.30 -0.04 2.40 2.23 1rypY1 GLN 98 HG3 -0.02 0.08 -0.05 -0.04 2.39 2.36 1rypY1 GLN 98 HE21 -0.06 -0.00 0.01 -0.04 6.97 6.88 1rypY1 GLN 98 HE22 -0.04 0.01 0.01 -0.04 7.69 7.63 1rypY1 VAL 99 H -0.07 0.39 -0.21 -0.55 8.24 7.80 1rypY1 VAL 99 HA -0.07 0.15 0.81 -0.75 4.13 4.27 1rypY1 VAL 99 HB -0.49 0.05 -0.08 -0.04 2.12 1.55 1rypY1 VAL 99 HG13 -0.01 0.02 -0.18 -0.04 0.97 0.75 1rypY1 VAL 99 HG23 -0.14 -0.00 -0.44 -0.04 0.95 0.33 1rypY1 ASN 100 H -0.09 0.73 0.36 -0.55 8.53 8.99 1rypY1 ASN 100 HA -0.24 0.16 0.92 -0.75 4.76 4.84 1rypY1 ASN 100 HB2 -0.36 0.02 0.16 -0.04 2.88 2.66 1rypY1 ASN 100 HB3 -1.65 0.04 0.08 -0.04 2.79 1.22 1rypY1 ASN 100 HD21 -0.14 -0.01 -0.04 -0.04 7.03 6.80 1rypY1 ASN 100 HD22 -0.13 0.17 0.00 -0.04 7.74 7.74 1rypY1 VAL 101 H -0.02 0.73 0.32 -0.55 8.24 8.71 1rypY1 VAL 101 HA 0.16 0.28 1.21 -0.75 4.13 5.03 1rypY1 VAL 101 HB 0.21 0.07 0.01 -0.04 2.12 2.36 1rypY1 VAL 101 HG13 0.23 -0.02 -0.33 -0.04 0.97 0.81 1rypY1 VAL 101 HG23 0.15 -0.01 -0.16 -0.04 0.95 0.89 1rypY1 LEU 102 H 0.17 0.63 0.33 -0.55 8.37 8.95 1rypY1 LEU 102 HA 0.16 0.30 0.92 -0.75 4.35 4.98 1rypY1 LEU 102 HB2 0.10 -0.06 0.02 -0.04 1.64 1.65 1rypY1 LEU 102 HB3 0.07 0.01 -0.13 -0.04 1.64 1.56 1rypY1 LEU 102 HG 0.18 -0.04 -0.40 -0.04 1.64 1.34 1rypY1 LEU 102 HD13 0.03 0.01 -0.46 -0.04 0.93 0.48 1rypY1 LEU 102 HD23 -0.01 0.01 -0.14 -0.04 0.89 0.71 1rypY1 ILE 103 H 0.16 0.71 0.29 -0.55 8.25 8.86 1rypY1 ILE 103 HA 0.12 0.32 1.18 -0.75 4.18 5.05 1rypY1 ILE 103 HB 0.23 -0.08 0.11 -0.04 1.89 2.11 1rypY1 ILE 103 HG12 0.13 0.05 -0.15 -0.04 1.49 1.48 1rypY1 ILE 103 HG13 0.15 -0.06 -0.38 -0.04 1.21 0.88 1rypY1 ILE 103 HG23 0.12 -0.01 -0.21 -0.04 0.93 0.79 1rypY1 ILE 103 HD13 0.08 -0.01 -0.19 -0.04 0.88 0.73 1rypY1 GLY 104 H 0.09 0.66 0.27 -0.55 8.43 8.89 1rypY1 GLY 104 HA2 0.06 0.28 1.18 -0.51 4.01 5.02 1rypY1 GLY 104 HA3 0.06 -0.03 0.31 -0.51 4.01 3.84 1rypY1 GLY 105 H 0.08 0.75 0.36 -0.55 8.43 9.07 1rypY1 GLY 105 HA2 0.12 0.28 1.11 -0.51 4.01 5.01 1rypY1 GLY 105 HA3 0.11 -0.08 0.34 -0.51 4.01 3.86 1rypY1 TYR 106 H 0.22 0.73 0.28 -0.55 8.29 8.96 1rypY1 TYR 106 HA 0.02 0.15 0.93 -0.75 4.56 4.90 1rypY1 TYR 106 HB2 0.06 0.00 -0.24 -0.04 3.06 2.83 1rypY1 TYR 106 HB3 0.07 0.05 -0.00 -0.04 2.98 3.06 1rypY1 TYR 106 HD2 -0.06 -0.00 -0.33 -0.04 7.15 6.72 1rypY1 TYR 106 HE2 -0.03 0.06 -0.20 -0.04 6.85 6.64 1rypY1 ASP 107 H -0.39 0.67 0.18 -0.55 8.40 8.31 1rypY1 ASP 107 HA -0.09 0.08 0.68 -0.75 4.63 4.55 1rypY1 ASP 107 HB2 -0.09 0.03 0.11 -0.04 2.71 2.72 1rypY1 ASP 107 HB3 -0.20 0.06 0.28 -0.04 2.70 2.80 1rypY1 LYS 108 H -0.10 0.30 0.17 -0.55 8.42 8.24 1rypY1 LYS 108 HA 0.06 0.08 0.24 -0.75 4.32 3.95 1rypY1 LYS 108 HB2 -0.15 -0.01 0.09 -0.04 1.87 1.76 1rypY1 LYS 108 HB3 -0.09 0.05 0.10 -0.04 1.79 1.82 1rypY1 LYS 108 HG2 -0.35 0.05 0.03 -0.04 1.46 1.15 1rypY1 LYS 108 HG3 -0.67 0.02 0.05 -0.04 1.46 0.81 1rypY1 LYS 108 HD2 0.03 -0.07 0.01 -0.04 1.69 1.62 1rypY1 LYS 108 HD3 -0.42 0.12 0.06 -0.04 1.68 1.40 1rypY1 LYS 108 HE2 -0.16 0.00 0.05 -0.04 2.99 2.84 1rypY1 LYS 108 HE3 -0.08 -0.03 0.05 -0.04 2.99 2.89 1rypY1 LYS 109 H -0.07 -0.06 -0.40 -0.55 8.42 7.34 1rypY1 LYS 109 HA -0.01 0.23 0.73 -0.75 4.32 4.52 1rypY1 LYS 109 HB2 0.00 0.03 0.03 -0.04 1.87 1.88 1rypY1 LYS 109 HB3 -0.01 -0.10 0.06 -0.04 1.79 1.69 1rypY1 LYS 109 HG2 0.01 0.02 -0.24 -0.04 1.46 1.21 1rypY1 LYS 109 HG3 0.02 0.05 0.03 -0.04 1.46 1.52 1rypY1 LYS 109 HD2 0.06 -0.06 -0.02 -0.04 1.69 1.62 1rypY1 LYS 109 HD3 0.04 0.01 -0.03 -0.04 1.68 1.66 1rypY1 LYS 109 HE2 0.11 0.00 -0.01 -0.04 2.99 3.05 1rypY1 LYS 109 HE3 0.07 0.03 -0.00 -0.04 2.99 3.05 1rypY1 LYS 110 H -0.07 0.02 0.01 -0.55 8.42 7.82 1rypY1 LYS 110 HA -0.03 0.17 0.63 -0.75 4.32 4.34 1rypY1 LYS 110 HB2 -0.08 -0.07 0.10 -0.04 1.87 1.77 1rypY1 LYS 110 HB3 -0.06 0.07 0.03 -0.04 1.79 1.79 1rypY1 LYS 110 HG2 -0.02 0.07 0.01 -0.04 1.46 1.48 1rypY1 LYS 110 HG3 -0.02 -0.09 -0.03 -0.04 1.46 1.28 1rypY1 LYS 110 HD2 -0.03 -0.08 -0.00 -0.04 1.69 1.54 1rypY1 LYS 110 HD3 -0.03 0.06 -0.01 -0.04 1.68 1.66 1rypY1 LYS 110 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 1rypY1 LYS 110 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.88 1rypY1 ASN 111 H -0.10 0.19 -0.20 -0.55 8.53 7.87 1rypY1 ASN 111 HA -0.07 -0.01 0.18 -0.75 4.76 4.11 1rypY1 ASN 111 HB2 0.00 0.09 -0.29 -0.04 2.88 2.65 1rypY1 ASN 111 HB3 0.05 -0.02 0.24 -0.04 2.79 3.01 1rypY1 ASN 111 HD21 0.03 -0.01 -0.01 -0.04 7.03 7.00 1rypY1 ASN 111 HD22 0.02 0.04 -0.18 -0.04 7.74 7.58 1rypY1 LYS 112 H -0.40 0.15 -0.00 -0.55 8.42 7.61 1rypY1 LYS 112 HA -0.16 0.26 0.78 -0.75 4.32 4.45 1rypY1 LYS 112 HB2 -0.13 -0.17 -0.09 -0.04 1.87 1.44 1rypY1 LYS 112 HB3 -0.10 0.15 0.02 -0.04 1.79 1.82 1rypY1 LYS 112 HG2 -0.04 0.12 0.05 -0.04 1.46 1.54 1rypY1 LYS 112 HG3 -0.06 0.13 -0.36 -0.04 1.46 1.13 1rypY1 LYS 112 HD2 -0.04 -0.09 -0.04 -0.04 1.69 1.49 1rypY1 LYS 112 HD3 -0.04 0.03 0.01 -0.04 1.68 1.64 1rypY1 LYS 112 HE2 -0.01 0.04 0.04 -0.04 2.99 3.01 1rypY1 LYS 112 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1rypY1 PRO 113 HA -0.12 0.10 0.84 -0.51 4.44 4.74 1rypY1 PRO 113 HB2 0.07 0.03 -0.27 -0.04 2.28 2.08 1rypY1 PRO 113 HB3 0.23 -0.05 -0.20 -0.04 2.02 1.96 1rypY1 PRO 113 HG2 0.02 0.11 -0.03 -0.04 2.03 2.10 1rypY1 PRO 113 HG3 0.09 -0.14 -0.34 -0.04 2.03 1.61 1rypY1 PRO 113 HD2 -0.02 0.21 0.25 -0.04 3.68 4.08 1rypY1 PRO 113 HD3 0.08 0.09 0.02 -0.04 3.65 3.80 1rypY1 GLU 114 H -0.02 0.75 0.38 -0.55 8.60 9.17 1rypY1 GLU 114 HA -0.14 0.20 0.69 -0.75 4.29 4.29 1rypY1 GLU 114 HB2 -0.00 -0.11 -0.01 -0.04 2.09 1.93 1rypY1 GLU 114 HB3 -0.30 -0.01 -0.03 -0.04 1.99 1.61 1rypY1 GLU 114 HG2 -0.10 0.11 -0.06 -0.04 2.34 2.25 1rypY1 GLU 114 HG3 -0.09 0.03 -0.68 -0.04 2.34 1.55 1rypY1 LEU 115 H -0.30 0.29 0.16 -0.55 8.37 7.97 1rypY1 LEU 115 HA -0.06 0.26 1.03 -0.75 4.35 4.83 1rypY1 LEU 115 HB2 -0.05 -0.03 -0.15 -0.04 1.64 1.36 1rypY1 LEU 115 HB3 -0.14 0.25 0.06 -0.04 1.64 1.78 1rypY1 LEU 115 HG -0.06 -0.01 -0.49 -0.04 1.64 1.05 1rypY1 LEU 115 HD13 0.02 0.01 -0.24 -0.04 0.93 0.68 1rypY1 LEU 115 HD23 -0.05 -0.01 -0.49 -0.04 0.89 0.30 1rypY1 TYR 116 H 0.10 0.73 0.33 -0.55 8.29 8.89 1rypY1 TYR 116 HA -0.01 0.26 1.12 -0.75 4.56 5.19 1rypY1 TYR 116 HB2 0.04 -0.05 0.08 -0.04 3.06 3.09 1rypY1 TYR 116 HB3 0.03 0.04 -0.11 -0.04 2.98 2.90 1rypY1 TYR 116 HD2 0.01 0.06 -0.20 -0.04 7.15 6.97 1rypY1 TYR 116 HE2 -0.01 -0.05 -0.24 -0.04 6.85 6.51 1rypY1 GLN 117 H 0.09 0.72 0.33 -0.55 8.47 9.06 1rypY1 GLN 117 HA 0.12 0.19 0.97 -0.75 4.36 4.88 1rypY1 GLN 117 HB2 -0.05 -0.05 -0.06 -0.04 2.15 1.95 1rypY1 GLN 117 HB3 -0.01 0.02 0.18 -0.04 2.02 2.17 1rypY1 GLN 117 HG2 -0.10 0.01 -0.19 -0.04 2.40 2.08 1rypY1 GLN 117 HG3 -0.36 -0.01 -0.08 -0.04 2.39 1.90 1rypY1 GLN 117 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.92 1rypY1 GLN 117 HE22 -0.03 -0.02 -0.05 -0.04 7.69 7.55 1rypY1 ILE 118 H 0.28 0.67 0.23 -0.55 8.25 8.88 1rypY1 ILE 118 HA 0.12 0.49 1.00 -0.75 4.18 5.04 1rypY1 ILE 118 HB 0.10 -0.06 0.00 -0.04 1.89 1.89 1rypY1 ILE 118 HG12 0.08 0.02 -0.26 -0.04 1.49 1.29 1rypY1 ILE 118 HG13 0.15 -0.11 -0.55 -0.04 1.21 0.65 1rypY1 ILE 118 HG23 0.03 0.03 -0.29 -0.04 0.93 0.66 1rypY1 ILE 118 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.71 1rypY1 ASP 119 H 0.10 0.38 0.24 -0.55 8.40 8.58 1rypY1 ASP 119 HA -0.08 0.13 0.91 -0.75 4.63 4.83 1rypY1 ASP 119 HB2 0.16 -0.03 0.19 -0.04 2.71 2.99 1rypY1 ASP 119 HB3 0.21 0.09 0.13 -0.04 2.70 3.09 1rypY1 TYR 120 H 0.25 0.10 0.13 -0.55 8.29 8.22 1rypY1 TYR 120 HA -0.15 0.27 0.36 -0.75 4.56 4.29 1rypY1 TYR 120 HB2 -0.09 0.09 0.18 -0.04 3.06 3.19 1rypY1 TYR 120 HB3 -0.11 -0.08 -0.05 -0.04 2.98 2.70 1rypY1 TYR 120 HD2 -0.05 0.01 0.01 -0.04 7.15 7.08 1rypY1 TYR 120 HE2 -0.03 0.03 -0.02 -0.04 6.85 6.79 1rypY1 LEU 121 H -0.40 -0.08 -0.54 -0.55 8.37 6.82 1rypY1 LEU 121 HA -0.35 0.22 0.61 -0.75 4.35 4.08 1rypY1 LEU 121 HB2 -0.26 -0.10 -0.08 -0.04 1.64 1.16 1rypY1 LEU 121 HB3 -0.24 0.07 0.05 -0.04 1.64 1.49 1rypY1 LEU 121 HG -1.19 -0.11 -0.05 -0.04 1.64 0.25 1rypY1 LEU 121 HD13 -0.17 0.00 -0.02 -0.04 0.93 0.70 1rypY1 LEU 121 HD23 -0.43 0.03 -0.03 -0.04 0.89 0.42 1rypY1 GLY 122 H -0.10 0.66 -0.10 -0.55 8.43 8.34 1rypY1 GLY 122 HA2 -0.04 0.01 0.24 -0.51 4.01 3.71 1rypY1 GLY 122 HA3 -0.05 0.17 0.56 -0.51 4.01 4.18 1rypY1 THR 123 H -0.04 -0.01 -0.01 -0.55 8.28 7.67 1rypY1 THR 123 HA -0.01 0.20 0.71 -0.75 4.39 4.53 1rypY1 THR 123 HB 0.02 -0.15 0.20 -0.04 4.32 4.34 1rypY1 THR 123 HG23 0.00 0.03 -0.07 -0.04 1.22 1.14 1rypY1 LYS 124 H 0.01 0.26 0.14 -0.55 8.42 8.28 1rypY1 LYS 124 HA 0.07 0.33 1.08 -0.75 4.32 5.04 1rypY1 LYS 124 HB2 0.02 -0.01 -0.08 -0.04 1.87 1.75 1rypY1 LYS 124 HB3 0.03 0.00 0.03 -0.04 1.79 1.80 1rypY1 LYS 124 HG2 0.15 0.02 -0.30 -0.04 1.46 1.29 1rypY1 LYS 124 HG3 0.10 -0.02 -0.17 -0.04 1.46 1.33 1rypY1 LYS 124 HD2 -0.20 -0.08 -0.23 -0.04 1.69 1.14 1rypY1 LYS 124 HD3 -0.05 0.04 -0.22 -0.04 1.68 1.41 1rypY1 LYS 124 HE2 0.00 0.03 -0.12 -0.04 2.99 2.86 1rypY1 LYS 124 HE3 0.09 -0.02 -0.21 -0.04 2.99 2.81 1rypY1 VAL 125 H 0.08 0.59 0.34 -0.55 8.24 8.71 1rypY1 VAL 125 HA 0.03 0.11 0.72 -0.75 4.13 4.23 1rypY1 VAL 125 HB 0.00 0.01 -0.22 -0.04 2.12 1.87 1rypY1 VAL 125 HG13 -0.03 0.02 -0.04 -0.04 0.97 0.88 1rypY1 VAL 125 HG23 -0.04 0.03 0.04 -0.04 0.95 0.94 1rypY1 GLU 126 H 0.00 0.20 0.17 -0.55 8.60 8.43 1rypY1 GLU 126 HA -0.20 0.22 0.99 -0.75 4.29 4.54 1rypY1 GLU 126 HB2 0.07 -0.06 0.06 -0.04 2.09 2.12 1rypY1 GLU 126 HB3 -0.07 0.00 0.14 -0.04 1.99 2.03 1rypY1 GLU 126 HG2 -0.36 0.12 0.04 -0.04 2.34 2.09 1rypY1 GLU 126 HG3 -0.79 -0.08 -0.01 -0.04 2.34 1.41 1rypY1 LEU 127 H -0.22 0.46 0.22 -0.55 8.37 8.28 1rypY1 LEU 127 HA -0.24 0.22 0.91 -0.75 4.35 4.48 1rypY1 LEU 127 HB2 -0.24 -0.06 -0.22 -0.04 1.64 1.07 1rypY1 LEU 127 HB3 -0.43 0.05 0.11 -0.04 1.64 1.33 1rypY1 LEU 127 HG -0.14 -0.13 -0.67 -0.04 1.64 0.66 1rypY1 LEU 127 HD13 -0.18 0.01 -0.05 -0.04 0.93 0.67 1rypY1 LEU 127 HD23 -0.23 0.03 -0.01 -0.04 0.89 0.65 1rypY1 PRO 128 HA -0.21 0.13 0.57 -0.51 4.44 4.42 1rypY1 PRO 128 HB2 -1.13 0.01 0.01 -0.04 2.28 1.12 1rypY1 PRO 128 HB3 -0.66 0.08 0.08 -0.04 2.02 1.48 1rypY1 PRO 128 HG2 -0.39 0.06 0.08 -0.04 2.03 1.74 1rypY1 PRO 128 HG3 -0.21 0.06 0.06 -0.04 2.03 1.89 1rypY1 PRO 128 HD2 -0.67 0.12 0.25 -0.04 3.68 3.34 1rypY1 PRO 128 HD3 -0.32 0.15 0.24 -0.04 3.65 3.69 1rypY1 TYR 129 H -0.80 0.33 0.02 -0.55 8.29 7.30 1rypY1 TYR 129 HA -0.11 0.16 0.52 -0.75 4.56 4.38 1rypY1 TYR 129 HB2 -0.05 0.01 0.09 -0.04 3.06 3.08 1rypY1 TYR 129 HB3 -0.14 -0.01 0.17 -0.04 2.98 2.96 1rypY1 TYR 129 HD2 -0.64 0.03 -0.28 -0.04 7.15 6.22 1rypY1 TYR 129 HE2 -0.60 0.04 -0.10 -0.04 6.85 6.15 1rypY1 GLY 130 H 0.10 0.55 0.33 -0.55 8.43 8.87 1rypY1 GLY 130 HA2 0.11 0.13 0.60 -0.51 4.01 4.35 1rypY1 GLY 130 HA3 -0.02 0.03 0.23 -0.51 4.01 3.74 1rypY1 ALA 131 H 0.10 0.37 0.21 -0.55 8.40 8.53 1rypY1 ALA 131 HA -0.01 0.32 0.65 -0.75 4.34 4.54 1rypY1 ALA 131 HB3 -0.06 -0.02 -0.08 -0.04 1.41 1.21 1rypY1 HIS 132 H 0.04 0.33 0.24 -0.55 8.41 8.48 1rypY1 HIS 132 HA 0.02 0.22 1.01 -0.75 4.63 5.13 1rypY1 HIS 132 HB2 0.02 0.01 -0.01 -0.04 3.26 3.24 1rypY1 HIS 132 HB3 0.01 0.00 -0.05 -0.04 3.20 3.12 1rypY1 HIS 132 HD2 0.05 -0.01 -0.43 -0.04 6.97 6.53 1rypY1 HIS 132 HE1 0.05 -0.06 -0.35 -0.04 7.75 7.35 1rypY1 GLY 133 H 0.12 0.17 0.14 -0.55 8.43 8.31 1rypY1 GLY 133 HA2 -0.12 0.08 0.35 -0.51 4.01 3.81 1rypY1 GLY 133 HA3 -0.05 0.11 0.58 -0.51 4.01 4.14 1rypY1 TYR 134 H 0.05 0.24 0.23 -0.55 8.29 8.27 1rypY1 TYR 134 HA 0.26 0.17 0.72 -0.75 4.56 4.95 1rypY1 TYR 134 HB2 0.10 0.08 0.11 -0.04 3.06 3.32 1rypY1 TYR 134 HB3 0.07 0.02 0.01 -0.04 2.98 3.04 1rypY1 TYR 134 HD2 -0.31 0.03 0.03 -0.04 7.15 6.86 1rypY1 TYR 134 HE2 -0.25 0.03 -0.00 -0.04 6.85 6.58 1rypY1 SER 135 H 0.13 0.26 0.04 -0.55 8.46 8.35 1rypY1 SER 135 HA 0.19 0.07 0.33 -0.75 4.49 4.33 1rypY1 SER 135 HB2 -0.03 -0.03 0.03 -0.04 3.95 3.87 1rypY1 SER 135 HB3 -0.03 0.00 -0.00 -0.04 3.93 3.85 1rypY1 GLY 136 H -0.18 0.17 -0.61 -0.55 8.43 7.26 1rypY1 GLY 136 HA2 -1.10 -0.01 0.24 -0.51 4.01 2.63 1rypY1 GLY 136 HA3 -1.27 0.10 0.12 -0.51 4.01 2.45 1rypY1 PHE 137 H 0.05 0.52 -0.25 -0.55 8.34 8.11 1rypY1 PHE 137 HA -0.15 0.03 0.39 -0.75 4.62 4.13 1rypY1 PHE 137 HB2 -0.36 0.22 0.17 -0.04 3.15 3.15 1rypY1 PHE 137 HB3 -0.41 0.01 -0.03 -0.04 3.06 2.59 1rypY1 PHE 137 HD2 -0.03 0.01 0.10 -0.04 7.28 7.31 1rypY1 PHE 137 HE2 0.00 0.02 0.00 -0.04 7.38 7.36 1rypY1 PHE 137 HZ 0.04 -0.01 -0.01 -0.04 7.32 7.30 1rypY1 TYR 138 H 0.08 0.28 -0.23 -0.55 8.29 7.86 1rypY1 TYR 138 HA 0.05 0.17 0.65 -0.75 4.56 4.68 1rypY1 TYR 138 HB2 0.01 0.02 0.03 -0.04 3.06 3.08 1rypY1 TYR 138 HB3 0.03 0.01 -0.07 -0.04 2.98 2.91 1rypY1 TYR 138 HD2 0.03 0.01 -0.10 -0.04 7.15 7.05 1rypY1 TYR 138 HE2 0.00 0.01 -0.17 -0.04 6.85 6.66 1rypY1 THR 139 H 0.04 0.42 0.02 -0.55 8.28 8.21 1rypY1 THR 139 HA 0.11 0.18 0.74 -0.75 4.39 4.67 1rypY1 THR 139 HB 0.09 -0.06 0.03 -0.04 4.32 4.34 1rypY1 THR 139 HG23 0.07 0.03 -0.05 -0.04 1.22 1.23 1rypY1 PHE 140 H -0.01 0.69 -0.01 -0.55 8.34 8.45 1rypY1 PHE 140 HA -0.00 -0.02 0.34 -0.75 4.62 4.19 1rypY1 PHE 140 HB2 -0.04 0.20 0.07 -0.04 3.15 3.34 1rypY1 PHE 140 HB3 0.01 -0.01 -0.02 -0.04 3.06 3.00 1rypY1 PHE 140 HD2 -0.03 -0.01 -0.15 -0.04 7.28 7.05 1rypY1 PHE 140 HE2 -0.01 0.01 -0.17 -0.04 7.38 7.17 1rypY1 PHE 140 HZ -0.05 -0.11 -0.02 -0.04 7.32 7.10 1rypY1 SER 141 H 0.12 0.25 -0.36 -0.55 8.46 7.93 1rypY1 SER 141 HA 0.06 0.09 0.44 -0.75 4.49 4.33 1rypY1 SER 141 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 1rypY1 SER 141 HB3 0.05 0.03 0.05 -0.04 3.93 4.01 1rypY1 LEU 142 H 0.08 0.21 -0.30 -0.55 8.37 7.82 1rypY1 LEU 142 HA 0.05 0.09 0.45 -0.75 4.35 4.19 1rypY1 LEU 142 HB2 0.09 0.13 0.17 -0.04 1.64 1.99 1rypY1 LEU 142 HB3 0.14 -0.03 -0.04 -0.04 1.64 1.67 1rypY1 LEU 142 HG 0.09 0.04 0.03 -0.04 1.64 1.76 1rypY1 LEU 142 HD13 0.10 -0.02 -0.09 -0.04 0.93 0.88 1rypY1 LEU 142 HD23 0.12 0.00 -0.03 -0.04 0.89 0.94 1rypY1 LEU 143 H 0.00 0.50 -0.00 -0.55 8.37 8.33 1rypY1 LEU 143 HA -0.17 -0.00 0.37 -0.75 4.35 3.80 1rypY1 LEU 143 HB2 -0.43 0.03 0.07 -0.04 1.64 1.27 1rypY1 LEU 143 HB3 -1.78 -0.00 -0.05 -0.04 1.64 -0.23 1rypY1 LEU 143 HG -0.04 0.06 -0.03 -0.04 1.64 1.60 1rypY1 LEU 143 HD13 0.15 -0.02 -0.17 -0.04 0.93 0.84 1rypY1 LEU 143 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.59 1rypY1 ASP 144 H -0.03 0.64 -0.12 -0.55 8.40 8.34 1rypY1 ASP 144 HA 0.12 -0.01 0.32 -0.75 4.63 4.30 1rypY1 ASP 144 HB2 0.05 0.09 0.13 -0.04 2.71 2.94 1rypY1 ASP 144 HB3 0.06 -0.03 -0.02 -0.04 2.70 2.67 1rypY1 HIS 145 H 0.05 0.18 -0.70 -0.55 8.41 7.40 1rypY1 HIS 145 HA -0.07 0.07 0.60 -0.75 4.63 4.48 1rypY1 HIS 145 HB2 -0.13 0.05 0.12 -0.04 3.26 3.26 1rypY1 HIS 145 HB3 -0.32 0.05 0.23 -0.04 3.20 3.11 1rypY1 HIS 145 HD2 -0.93 -0.03 -0.04 -0.04 6.97 5.92 1rypY1 HIS 145 HE1 -0.04 -0.04 -0.01 -0.04 7.75 7.62 1rypY1 HIS 146 H -0.05 0.56 0.16 -0.55 8.41 8.54 1rypY1 HIS 146 HA -0.20 0.15 0.69 -0.75 4.63 4.52 1rypY1 HIS 146 HB2 -0.01 0.03 0.07 -0.04 3.26 3.31 1rypY1 HIS 146 HB3 -0.05 -0.08 0.09 -0.04 3.20 3.12 1rypY1 HIS 146 HD2 -0.22 0.03 -0.04 -0.04 6.97 6.69 1rypY1 HIS 146 HE1 0.13 -0.02 -0.01 -0.04 7.75 7.81 1rypY1 TYR 147 H 0.10 0.52 -0.16 -0.55 8.29 8.20 1rypY1 TYR 147 HA 0.00 -0.07 0.47 -0.75 4.56 4.22 1rypY1 TYR 147 HB2 -0.19 -0.08 0.06 -0.04 3.06 2.81 1rypY1 TYR 147 HB3 0.05 0.11 0.02 -0.04 2.98 3.12 1rypY1 TYR 147 HD2 0.10 -0.03 -0.16 -0.04 7.15 7.02 1rypY1 TYR 147 HE2 0.08 0.02 -0.10 -0.04 6.85 6.80 1rypY1 ARG 148 H -0.68 0.16 0.21 -0.55 8.46 7.59 1rypY1 ARG 148 HA -0.26 0.24 0.79 -0.75 4.34 4.36 1rypY1 ARG 148 HB2 -0.19 -0.09 0.06 -0.04 1.90 1.64 1rypY1 ARG 148 HB3 -0.15 -0.08 0.02 -0.04 1.80 1.55 1rypY1 ARG 148 HG2 -0.10 0.15 -0.41 -0.04 1.67 1.28 1rypY1 ARG 148 HG3 -0.08 -0.06 -0.06 -0.04 1.67 1.42 1rypY1 ARG 148 HD2 -0.06 -0.09 0.03 -0.04 3.22 3.06 1rypY1 ARG 148 HD3 -0.06 0.24 0.05 -0.04 3.22 3.42 1rypY1 PRO 149 HA -0.07 0.16 0.42 -0.51 4.44 4.43 1rypY1 PRO 149 HB2 -0.02 0.01 0.00 -0.04 2.28 2.23 1rypY1 PRO 149 HB3 0.04 0.07 0.11 -0.04 2.02 2.20 1rypY1 PRO 149 HG2 0.02 0.05 0.09 -0.04 2.03 2.14 1rypY1 PRO 149 HG3 0.12 0.07 0.08 -0.04 2.03 2.25 1rypY1 PRO 149 HD2 -0.08 0.07 0.19 -0.04 3.68 3.82 1rypY1 PRO 149 HD3 -0.09 0.23 0.23 -0.04 3.65 3.98 1rypY1 ASP 150 H -0.11 0.07 -0.34 -0.55 8.40 7.48 1rypY1 ASP 150 HA -0.03 0.28 1.00 -0.75 4.63 5.13 1rypY1 ASP 150 HB2 -0.02 -0.01 0.18 -0.04 2.71 2.81 1rypY1 ASP 150 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 1rypY1 MET 151 H -0.12 0.37 -0.28 -0.55 8.47 7.90 1rypY1 MET 151 HA -0.05 0.04 0.41 -0.75 4.52 4.17 1rypY1 MET 151 HB2 -0.05 -0.00 0.05 -0.04 2.15 2.10 1rypY1 MET 151 HB3 -0.03 -0.09 0.02 -0.04 2.03 1.88 1rypY1 MET 151 HG2 -0.10 -0.01 0.05 -0.04 2.63 2.53 1rypY1 MET 151 HG3 -0.24 0.34 0.19 -0.04 2.56 2.81 1rypY1 MET 151 HE3 -0.02 0.07 -0.13 -0.04 2.10 1.97 1rypY1 THR 152 H -0.01 0.07 0.20 -0.55 8.28 7.98 1rypY1 THR 152 HA 0.01 0.23 0.64 -0.75 4.39 4.51 1rypY1 THR 152 HB 0.00 -0.02 0.18 -0.04 4.32 4.44 1rypY1 THR 152 HG23 -0.01 0.07 0.06 -0.04 1.22 1.30 1rypY1 THR 153 H 0.02 0.23 0.15 -0.55 8.28 8.14 1rypY1 THR 153 HA 0.04 0.11 0.34 -0.75 4.39 4.12 1rypY1 THR 153 HB 0.02 0.00 0.13 -0.04 4.32 4.44 1rypY1 THR 153 HG23 0.04 0.02 -0.11 -0.04 1.22 1.13 1rypY1 GLU 154 H 0.02 0.11 -0.11 -0.55 8.60 8.07 1rypY1 GLU 154 HA 0.03 0.09 0.24 -0.75 4.29 3.89 1rypY1 GLU 154 HB2 0.01 -0.01 0.09 -0.04 2.09 2.13 1rypY1 GLU 154 HB3 0.00 0.06 -0.05 -0.04 1.99 1.95 1rypY1 GLU 154 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.35 1rypY1 GLU 154 HG3 0.00 0.02 0.04 -0.04 2.34 2.35 1rypY1 GLU 155 H 0.01 0.07 -0.48 -0.55 8.60 7.66 1rypY1 GLU 155 HA -0.01 0.13 0.54 -0.75 4.29 4.20 1rypY1 GLU 155 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 1rypY1 GLU 155 HB3 -0.03 0.11 0.05 -0.04 1.99 2.08 1rypY1 GLU 155 HG2 -0.03 0.09 0.02 -0.04 2.34 2.38 1rypY1 GLU 155 HG3 -0.01 -0.10 0.03 -0.04 2.34 2.21 1rypY1 GLY 156 H 0.04 0.44 -0.14 -0.55 8.43 8.22 1rypY1 GLY 156 HA2 0.07 0.10 0.49 -0.51 4.01 4.16 1rypY1 GLY 156 HA3 0.08 0.07 0.27 -0.51 4.01 3.92 1rypY1 LEU 157 H 0.07 0.52 -0.07 -0.55 8.37 8.35 1rypY1 LEU 157 HA 0.21 0.01 0.28 -0.75 4.35 4.09 1rypY1 LEU 157 HB2 0.07 0.09 0.05 -0.04 1.64 1.81 1rypY1 LEU 157 HB3 0.17 0.03 -0.04 -0.04 1.64 1.76 1rypY1 LEU 157 HG 0.08 0.08 -0.07 -0.04 1.64 1.69 1rypY1 LEU 157 HD13 0.09 -0.00 -0.09 -0.04 0.93 0.89 1rypY1 LEU 157 HD23 0.16 -0.01 -0.10 -0.04 0.89 0.90 1rypY1 ASP 158 H 0.04 0.32 -0.45 -0.55 8.40 7.76 1rypY1 ASP 158 HA -0.02 0.07 0.49 -0.75 4.63 4.42 1rypY1 ASP 158 HB2 -0.02 0.08 0.12 -0.04 2.71 2.85 1rypY1 ASP 158 HB3 -0.04 -0.01 0.02 -0.04 2.70 2.63 1rypY1 LEU 159 H 0.05 0.36 -0.28 -0.55 8.37 7.95 1rypY1 LEU 159 HA 0.03 0.05 0.49 -0.75 4.35 4.17 1rypY1 LEU 159 HB2 0.03 0.10 0.11 -0.04 1.64 1.84 1rypY1 LEU 159 HB3 0.07 0.07 0.19 -0.04 1.64 1.93 1rypY1 LEU 159 HG 0.06 -0.05 -0.18 -0.04 1.64 1.43 1rypY1 LEU 159 HD13 0.11 -0.02 -0.05 -0.04 0.93 0.92 1rypY1 LEU 159 HD23 0.09 0.02 -0.14 -0.04 0.89 0.82 1rypY1 LEU 160 H 0.13 0.72 -0.06 -0.55 8.37 8.61 1rypY1 LEU 160 HA 0.12 -0.01 0.27 -0.75 4.35 3.98 1rypY1 LEU 160 HB2 0.24 0.10 0.03 -0.04 1.64 1.97 1rypY1 LEU 160 HB3 0.10 -0.04 -0.15 -0.04 1.64 1.51 1rypY1 LEU 160 HG 0.09 0.07 -0.12 -0.04 1.64 1.64 1rypY1 LEU 160 HD13 -0.02 -0.01 -0.23 -0.04 0.93 0.62 1rypY1 LEU 160 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.72 1rypY1 LYS 161 H 0.22 0.45 -0.43 -0.55 8.42 8.12 1rypY1 LYS 161 HA 0.33 0.00 0.41 -0.75 4.32 4.31 1rypY1 LYS 161 HB2 -0.28 0.10 0.13 -0.04 1.87 1.79 1rypY1 LYS 161 HB3 -0.05 0.16 0.13 -0.04 1.79 1.99 1rypY1 LYS 161 HG2 -0.10 -0.03 -0.13 -0.04 1.46 1.16 1rypY1 LYS 161 HG3 -0.45 0.01 0.01 -0.04 1.46 0.99 1rypY1 LYS 161 HD2 -0.30 -0.05 -0.01 -0.04 1.69 1.29 1rypY1 LYS 161 HD3 -0.14 0.02 0.00 -0.04 1.68 1.53 1rypY1 LYS 161 HE2 -0.09 -0.02 -0.05 -0.04 2.99 2.79 1rypY1 LYS 161 HE3 -0.15 -0.11 -0.01 -0.04 2.99 2.68 1rypY1 LEU 162 H 0.07 0.48 -0.20 -0.55 8.37 8.17 1rypY1 LEU 162 HA 0.05 0.02 0.38 -0.75 4.35 4.05 1rypY1 LEU 162 HB2 0.02 0.06 0.14 -0.04 1.64 1.82 1rypY1 LEU 162 HB3 0.07 0.12 0.15 -0.04 1.64 1.94 1rypY1 LEU 162 HG 0.11 -0.04 -0.13 -0.04 1.64 1.54 1rypY1 LEU 162 HD13 0.05 -0.01 0.04 -0.04 0.93 0.97 1rypY1 LEU 162 HD23 0.12 0.00 -0.01 -0.04 0.89 0.97 1rypY1 CYS 163 H 0.11 0.50 -0.27 -0.55 8.50 8.30 1rypY1 CYS 163 HA 0.09 0.01 0.40 -0.75 4.58 4.32 1rypY1 CYS 163 HB2 0.10 0.19 0.17 -0.04 2.97 3.39 1rypY1 CYS 163 HB3 0.07 -0.09 -0.05 -0.04 2.97 2.86 1rypY1 VAL 164 H 0.17 0.69 -0.09 -0.55 8.24 8.46 1rypY1 VAL 164 HA 0.15 -0.06 0.33 -0.75 4.13 3.81 1rypY1 VAL 164 HB 0.31 0.16 0.12 -0.04 2.12 2.67 1rypY1 VAL 164 HG13 0.30 -0.02 -0.13 -0.04 0.97 1.09 1rypY1 VAL 164 HG23 0.16 0.02 -0.06 -0.04 0.95 1.02 1rypY1 GLN 165 H 0.10 0.48 -0.40 -0.55 8.47 8.11 1rypY1 GLN 165 HA 0.06 0.02 0.43 -0.75 4.36 4.12 1rypY1 GLN 165 HB2 0.05 0.16 0.17 -0.04 2.15 2.48 1rypY1 GLN 165 HB3 0.03 -0.05 0.00 -0.04 2.02 1.96 1rypY1 GLN 165 HG2 0.02 -0.05 0.00 -0.04 2.40 2.33 1rypY1 GLN 165 HG3 0.04 0.26 0.04 -0.04 2.39 2.69 1rypY1 GLN 165 HE21 -0.02 -0.03 -0.04 -0.04 6.97 6.84 1rypY1 GLN 165 HE22 -0.02 -0.00 -0.04 -0.04 7.69 7.59 1rypY1 GLU 166 H 0.07 0.53 -0.06 -0.55 8.60 8.60 1rypY1 GLU 166 HA 0.04 0.03 0.47 -0.75 4.29 4.08 1rypY1 GLU 166 HB2 0.07 0.01 0.12 -0.04 2.09 2.26 1rypY1 GLU 166 HB3 0.08 0.09 0.13 -0.04 1.99 2.25 1rypY1 GLU 166 HG2 0.12 0.13 -0.01 -0.04 2.34 2.54 1rypY1 GLU 166 HG3 0.10 -0.07 -0.24 -0.04 2.34 2.09 1rypY1 LEU 167 H 0.05 0.52 -0.20 -0.55 8.37 8.20 1rypY1 LEU 167 HA -0.27 -0.03 0.39 -0.75 4.35 3.68 1rypY1 LEU 167 HB2 0.11 0.12 0.13 -0.04 1.64 1.97 1rypY1 LEU 167 HB3 -0.03 -0.04 -0.02 -0.04 1.64 1.51 1rypY1 LEU 167 HG -0.01 0.08 -0.03 -0.04 1.64 1.65 1rypY1 LEU 167 HD13 -0.16 -0.03 -0.11 -0.04 0.93 0.59 1rypY1 LEU 167 HD23 -0.21 -0.01 0.01 -0.04 0.89 0.64 1rypY1 GLU 168 H 0.11 0.55 -0.17 -0.55 8.60 8.55 1rypY1 GLU 168 HA 0.03 0.03 0.42 -0.75 4.29 4.02 1rypY1 GLU 168 HB2 0.03 0.08 0.15 -0.04 2.09 2.31 1rypY1 GLU 168 HB3 -0.04 -0.04 0.05 -0.04 1.99 1.92 1rypY1 GLU 168 HG2 -0.31 -0.11 0.03 -0.04 2.34 1.92 1rypY1 GLU 168 HG3 0.16 0.09 0.06 -0.04 2.34 2.61 1rypY1 LYS 169 H 0.01 0.30 -0.43 -0.55 8.42 7.74 1rypY1 LYS 169 HA -0.01 0.05 0.61 -0.75 4.32 4.23 1rypY1 LYS 169 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 1rypY1 LYS 169 HB3 0.02 0.01 0.23 -0.04 1.79 2.01 1rypY1 LYS 169 HG2 0.02 0.00 -0.21 -0.04 1.46 1.22 1rypY1 LYS 169 HG3 0.01 -0.02 0.01 -0.04 1.46 1.41 1rypY1 LYS 169 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.63 1rypY1 LYS 169 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 1rypY1 LYS 169 HE2 0.02 -0.04 -0.02 -0.04 2.99 2.91 1rypY1 LYS 169 HE3 0.02 -0.00 -0.04 -0.04 2.99 2.93 1rypY1 ARG 170 H -0.03 0.56 0.14 -0.55 8.46 8.57 1rypY1 ARG 170 HA 0.01 0.18 0.74 -0.75 4.34 4.51 1rypY1 ARG 170 HB2 0.07 0.01 0.06 -0.04 1.90 2.01 1rypY1 ARG 170 HB3 0.13 -0.06 0.07 -0.04 1.80 1.90 1rypY1 ARG 170 HG2 0.04 -0.01 0.01 -0.04 1.67 1.67 1rypY1 ARG 170 HG3 0.09 -0.04 0.02 -0.04 1.67 1.70 1rypY1 ARG 170 HD2 0.05 -0.03 -0.00 -0.04 3.22 3.20 1rypY1 ARG 170 HD3 0.03 0.09 -0.13 -0.04 3.22 3.17 1rypY1 MET 171 H -0.21 0.56 0.02 -0.55 8.47 8.29 1rypY1 MET 171 HA -0.17 0.05 0.67 -0.75 4.52 4.31 1rypY1 MET 171 HB2 -0.67 -0.08 0.17 -0.04 2.15 1.54 1rypY1 MET 171 HB3 -0.08 0.06 0.07 -0.04 2.03 2.03 1rypY1 MET 171 HG2 -0.03 -0.01 0.04 -0.04 2.63 2.59 1rypY1 MET 171 HG3 -0.39 -0.05 0.02 -0.04 2.56 2.09 1rypY1 MET 171 HE3 0.10 0.01 -0.05 -0.04 2.10 2.12 1rypY1 PRO 172 HA -0.00 0.12 0.34 -0.51 4.44 4.38 1rypY1 PRO 172 HB2 0.01 -0.04 0.01 -0.04 2.28 2.21 1rypY1 PRO 172 HB3 -0.00 0.00 0.07 -0.04 2.02 2.04 1rypY1 PRO 172 HG2 -0.01 -0.02 0.09 -0.04 2.03 2.05 1rypY1 PRO 172 HG3 0.00 0.10 0.10 -0.04 2.03 2.19 1rypY1 PRO 172 HD2 0.03 -0.00 0.20 -0.04 3.68 3.86 1rypY1 PRO 172 HD3 0.05 0.24 0.36 -0.04 3.65 4.26 1rypY1 MET 173 H 0.04 0.05 -0.15 -0.55 8.47 7.86 1rypY1 MET 173 HA 0.03 0.17 0.86 -0.75 4.52 4.82 1rypY1 MET 173 HB2 0.08 -0.01 0.01 -0.04 2.15 2.19 1rypY1 MET 173 HB3 0.08 -0.01 -0.14 -0.04 2.03 1.92 1rypY1 MET 173 HG2 0.03 0.03 -0.02 -0.04 2.63 2.62 1rypY1 MET 173 HG3 0.04 -0.03 -0.10 -0.04 2.56 2.43 1rypY1 MET 173 HE3 0.03 -0.00 -0.04 -0.04 2.10 2.04 1rypY1 ASP 174 H 0.02 0.17 0.10 -0.55 8.40 8.13 1rypY1 ASP 174 HA -0.12 0.18 0.71 -0.75 4.63 4.64 1rypY1 ASP 174 HB2 -0.05 0.11 0.11 -0.04 2.71 2.84 1rypY1 ASP 174 HB3 -0.03 -0.01 0.23 -0.04 2.70 2.85 1rypY1 PHE 175 H -0.21 0.32 0.07 -0.55 8.34 7.97 1rypY1 PHE 175 HA -0.00 0.15 0.59 -0.75 4.62 4.61 1rypY1 PHE 175 HB2 -0.00 -0.09 0.22 -0.04 3.15 3.23 1rypY1 PHE 175 HB3 -0.00 0.08 0.02 -0.04 3.06 3.12 1rypY1 PHE 175 HD2 -0.02 0.17 -0.04 -0.04 7.28 7.35 1rypY1 PHE 175 HE2 -0.03 0.06 -0.22 -0.04 7.38 7.14 1rypY1 PHE 175 HZ -0.01 0.08 -0.05 -0.04 7.32 7.31 1rypY1 LYS 176 H -0.25 0.04 -0.53 -0.55 8.42 7.13 1rypY1 LYS 176 HA -0.16 0.02 0.25 -0.75 4.32 3.67 1rypY1 LYS 176 HB2 0.01 0.06 -0.25 -0.04 1.87 1.64 1rypY1 LYS 176 HB3 -0.02 0.06 0.18 -0.04 1.79 1.96 1rypY1 LYS 176 HG2 -0.02 0.11 -0.20 -0.04 1.46 1.31 1rypY1 LYS 176 HG3 -0.01 -0.01 -0.06 -0.04 1.46 1.34 1rypY1 LYS 176 HD2 -0.04 0.01 0.01 -0.04 1.69 1.64 1rypY1 LYS 176 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.54 1rypY1 LYS 176 HE2 -0.03 0.05 0.02 -0.04 2.99 2.98 1rypY1 LYS 176 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1rypY1 GLY 177 H -0.52 -0.03 -0.26 -0.55 8.43 7.08 1rypY1 GLY 177 HA2 0.02 0.00 0.27 -0.51 4.01 3.80 1rypY1 GLY 177 HA3 0.02 0.19 0.64 -0.51 4.01 4.35 1rypY1 VAL 178 H 0.11 0.18 0.09 -0.55 8.24 8.07 1rypY1 VAL 178 HA 0.06 0.30 0.85 -0.75 4.13 4.59 1rypY1 VAL 178 HB -0.09 -0.03 -0.17 -0.04 2.12 1.79 1rypY1 VAL 178 HG13 0.13 -0.03 -0.40 -0.04 0.97 0.62 1rypY1 VAL 178 HG23 -0.20 -0.02 -0.19 -0.04 0.95 0.50 1rypY1 ILE 179 H -0.04 0.69 0.26 -0.55 8.25 8.62 1rypY1 ILE 179 HA -0.03 0.12 0.79 -0.75 4.18 4.31 1rypY1 ILE 179 HB -0.04 0.07 0.15 -0.04 1.89 2.03 1rypY1 ILE 179 HG12 0.00 -0.01 -0.01 -0.04 1.49 1.43 1rypY1 ILE 179 HG13 0.00 0.02 -0.20 -0.04 1.21 0.99 1rypY1 ILE 179 HG23 -0.03 -0.02 -0.16 -0.04 0.93 0.68 1rypY1 ILE 179 HD13 -0.00 0.04 -0.17 -0.04 0.88 0.70 1rypY1 VAL 180 H -0.07 0.26 0.13 -0.55 8.24 8.01 1rypY1 VAL 180 HA -0.13 0.43 1.14 -0.75 4.13 4.82 1rypY1 VAL 180 HB -0.10 0.00 0.05 -0.04 2.12 2.03 1rypY1 VAL 180 HG13 -0.08 -0.01 -0.19 -0.04 0.97 0.65 1rypY1 VAL 180 HG23 -0.75 0.00 -0.25 -0.04 0.95 -0.09 1rypY1 LYS 181 H -0.04 0.58 0.37 -0.55 8.42 8.77 1rypY1 LYS 181 HA -0.00 0.16 1.08 -0.75 4.32 4.81 1rypY1 LYS 181 HB2 -0.01 -0.04 0.00 -0.04 1.87 1.78 1rypY1 LYS 181 HB3 0.00 0.05 -0.07 -0.04 1.79 1.73 1rypY1 LYS 181 HG2 -0.01 0.04 -0.16 -0.04 1.46 1.29 1rypY1 LYS 181 HG3 -0.03 -0.01 -0.46 -0.04 1.46 0.92 1rypY1 LYS 181 HD2 -0.01 -0.03 -0.21 -0.04 1.69 1.40 1rypY1 LYS 181 HD3 -0.00 0.01 -0.22 -0.04 1.68 1.42 1rypY1 LYS 181 HE2 -0.01 -0.01 -0.14 -0.04 2.99 2.80 1rypY1 LYS 181 HE3 -0.02 -0.00 -0.18 -0.04 2.99 2.75 1rypY1 ILE 182 H 0.01 0.73 0.36 -0.55 8.25 8.80 1rypY1 ILE 182 HA 0.03 0.29 1.09 -0.75 4.18 4.84 1rypY1 ILE 182 HB 0.02 -0.02 0.07 -0.04 1.89 1.92 1rypY1 ILE 182 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 1rypY1 ILE 182 HG13 0.03 -0.05 -0.24 -0.04 1.21 0.90 1rypY1 ILE 182 HG23 0.03 -0.01 -0.18 -0.04 0.93 0.73 1rypY1 ILE 182 HD13 0.04 -0.01 -0.11 -0.04 0.88 0.75 1rypY1 VAL 183 H 0.05 0.65 0.34 -0.55 8.24 8.73 1rypY1 VAL 183 HA 0.04 0.36 1.03 -0.75 4.13 4.81 1rypY1 VAL 183 HB 0.10 -0.13 0.05 -0.04 2.12 2.09 1rypY1 VAL 183 HG13 0.12 0.02 -0.16 -0.04 0.97 0.92 1rypY1 VAL 183 HG23 0.05 0.06 -0.15 -0.04 0.95 0.87 1rypY1 ASP 184 H 0.01 0.74 0.31 -0.55 8.40 8.90 1rypY1 ASP 184 HA -0.07 0.17 0.66 -0.75 4.63 4.63 1rypY1 ASP 184 HB2 -0.20 0.01 0.27 -0.04 2.71 2.75 1rypY1 ASP 184 HB3 -0.03 0.01 -0.01 -0.04 2.70 2.63 1rypY1 LYS 185 H -0.78 0.25 0.15 -0.55 8.42 7.48 1rypY1 LYS 185 HA -0.70 0.06 0.26 -0.75 4.32 3.19 1rypY1 LYS 185 HB2 -0.21 0.05 0.09 -0.04 1.87 1.76 1rypY1 LYS 185 HB3 -0.58 0.04 0.13 -0.04 1.79 1.33 1rypY1 LYS 185 HG2 -0.19 -0.11 0.07 -0.04 1.46 1.19 1rypY1 LYS 185 HG3 -0.11 0.05 -0.18 -0.04 1.46 1.17 1rypY1 LYS 185 HD2 -0.06 0.04 0.00 -0.04 1.69 1.63 1rypY1 LYS 185 HD3 -0.08 0.02 0.03 -0.04 1.68 1.61 1rypY1 LYS 185 HE2 -0.03 0.01 0.00 -0.04 2.99 2.94 1rypY1 LYS 185 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 1rypY1 ASP 186 H -0.13 -0.00 -0.40 -0.55 8.40 7.32 1rypY1 ASP 186 HA 0.02 0.21 0.68 -0.75 4.63 4.80 1rypY1 ASP 186 HB2 -0.04 -0.02 -0.06 -0.04 2.71 2.56 1rypY1 ASP 186 HB3 -0.02 0.03 0.11 -0.04 2.70 2.78 1rypY1 GLY 187 H 0.04 0.61 -0.19 -0.55 8.43 8.34 1rypY1 GLY 187 HA2 -0.20 0.20 0.36 -0.51 4.01 3.87 1rypY1 GLY 187 HA3 -0.10 0.17 1.05 -0.51 4.01 4.61 1rypY1 ILE 188 H -0.06 0.25 0.23 -0.55 8.25 8.12 1rypY1 ILE 188 HA -0.00 0.34 1.12 -0.75 4.18 4.88 1rypY1 ILE 188 HB -0.03 -0.01 0.10 -0.04 1.89 1.92 1rypY1 ILE 188 HG12 0.02 -0.02 -0.18 -0.04 1.49 1.27 1rypY1 ILE 188 HG13 -0.01 0.01 -0.43 -0.04 1.21 0.73 1rypY1 ILE 188 HG23 0.00 -0.03 -0.25 -0.04 0.93 0.61 1rypY1 ILE 188 HD13 -0.00 -0.03 -0.24 -0.04 0.88 0.56 1rypY1 ARG 189 H 0.00 0.60 0.32 -0.55 8.46 8.83 1rypY1 ARG 189 HA -0.00 0.19 0.89 -0.75 4.34 4.66 1rypY1 ARG 189 HB2 0.00 0.03 0.04 -0.04 1.90 1.93 1rypY1 ARG 189 HB3 -0.01 0.06 -0.14 -0.04 1.80 1.67 1rypY1 ARG 189 HG2 0.00 0.04 -0.04 -0.04 1.67 1.62 1rypY1 ARG 189 HG3 0.01 -0.09 -0.18 -0.04 1.67 1.37 1rypY1 ARG 189 HD2 0.01 0.04 -0.10 -0.04 3.22 3.12 1rypY1 ARG 189 HD3 -0.00 0.03 -0.10 -0.04 3.22 3.11 1rypY1 GLN 190 H 0.00 0.20 0.14 -0.55 8.47 8.27 1rypY1 GLN 190 HA 0.00 0.19 0.93 -0.75 4.36 4.72 1rypY1 GLN 190 HB2 0.00 -0.00 0.03 -0.04 2.15 2.14 1rypY1 GLN 190 HB3 0.01 -0.03 0.12 -0.04 2.02 2.08 1rypY1 GLN 190 HG2 0.01 0.01 -0.31 -0.04 2.40 2.07 1rypY1 GLN 190 HG3 -0.00 0.09 -0.03 -0.04 2.39 2.40 1rypY1 GLN 190 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 1rypY1 GLN 190 HE22 0.01 0.02 -0.07 -0.04 7.69 7.60 1rypY1 VAL 191 H 0.01 0.52 0.17 -0.55 8.24 8.39 1rypY1 VAL 191 HA 0.04 0.04 0.52 -0.75 4.13 3.97 1rypY1 VAL 191 HB 0.05 0.04 0.08 -0.04 2.12 2.25 1rypY1 VAL 191 HG13 0.14 -0.02 -0.18 -0.04 0.97 0.86 1rypY1 VAL 191 HG23 0.05 -0.00 -0.12 -0.04 0.95 0.84 1rypY1 ASP 192 H 0.03 0.23 0.18 -0.55 8.40 8.29 1rypY1 ASP 192 HA 0.04 0.15 0.54 -0.75 4.63 4.61 1rypY1 ASP 192 HB2 0.02 0.01 0.16 -0.04 2.71 2.86 1rypY1 ASP 192 HB3 0.02 0.05 0.08 -0.04 2.70 2.81 1rypY1 ASP 193 H 0.07 0.04 -0.44 -0.55 8.40 7.52 1rypY1 ASP 193 HA 0.05 0.18 1.00 -0.75 4.63 5.11 1rypY1 ASP 193 HB2 0.01 0.09 0.02 -0.04 2.71 2.79 1rypY1 ASP 193 HB3 0.02 0.02 -0.04 -0.04 2.70 2.66 1rypY1 PHE 194 H 0.14 0.05 0.06 -0.55 8.34 8.03 1rypY1 PHE 194 HA 0.01 0.16 0.50 -0.75 4.62 4.54 1rypY1 PHE 194 HB2 0.02 0.02 -0.29 -0.04 3.15 2.85 1rypY1 PHE 194 HB3 0.02 0.10 -0.08 -0.04 3.06 3.06 1rypY1 PHE 194 HD2 0.03 0.02 -0.11 -0.04 7.28 7.17 1rypY1 PHE 194 HE2 0.04 0.01 -0.05 -0.04 7.38 7.33 1rypY1 PHE 194 HZ 0.03 -0.07 -0.48 -0.04 7.32 6.76 1rypY1 GLN 195 H 0.10 0.03 0.14 -0.55 8.47 8.21 1rypY1 GLN 195 HA 0.09 0.06 0.35 -0.75 4.36 4.11 1rypY1 GLN 195 HB2 0.02 0.00 0.08 -0.04 2.15 2.21 1rypY1 GLN 195 HB3 0.02 0.04 0.09 -0.04 2.02 2.13 1rypY1 GLN 195 HG2 0.03 0.04 0.07 -0.04 2.40 2.50 1rypY1 GLN 195 HG3 0.07 0.02 0.09 -0.04 2.39 2.53 1rypY1 GLN 195 HE21 0.03 0.11 0.12 -0.04 6.97 7.19 1rypY1 GLN 195 HE22 0.02 -0.00 0.06 -0.04 7.69 7.74 1rypY1 ALA 196 H -0.03 0.01 -0.65 -0.55 8.40 7.17 1rypY1 ALA 196 HA -0.09 0.11 0.40 -0.75 4.34 4.00 1rypY1 ALA 196 HB3 -0.03 0.03 -0.08 -0.04 1.41 1.29 1rypY1 GLN 197 H -0.16 0.27 -0.08 -0.55 8.47 7.96 1rypY1 GLN 197 HA -0.08 0.24 0.64 -0.75 4.36 4.40 1rypY1 GLN 197 HB2 -0.24 0.07 -0.24 -0.04 2.15 1.70 1rypY1 GLN 197 HB3 -0.25 0.02 -0.01 -0.04 2.02 1.74 1rypY1 GLN 197 HG2 -0.08 -0.02 -0.01 -0.04 2.40 2.25 1rypY1 GLN 197 HG3 -0.06 0.02 -0.01 -0.04 2.39 2.30 1rypY1 GLN 197 HE21 -0.01 -0.09 -0.15 -0.04 6.97 6.68 1rypY1 GLN 197 HE22 -0.07 0.00 -0.08 -0.04 7.69 7.50