============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 23 0.900 7.229 50.338 9.763 -99.200 -91.000 PHE 34 1.000 34.708 52.771 14.887 -99.200 -91.000 HIS 35 0.900 27.512 59.900 17.286 -99.200 -91.000 TRP 36 1.040 26.898 53.868 12.251 -99.200 -91.000 TRP6 36 1.020 25.946 52.159 10.925 -99.200 -91.000 TYR 48 0.840 5.192 52.494 22.521 -99.200 -91.000 PHE 53 1.000 8.811 56.182 19.156 -99.200 -91.000 PHE 54 1.000 14.893 61.532 14.578 -99.200 -91.000 HIS 58 0.900 26.744 56.903 21.387 -99.200 -91.000 PHE 59 1.000 28.290 50.709 15.097 -99.200 -91.000 TYR 63 0.840 29.575 45.894 16.699 -99.200 -91.000 PHE 65 1.000 35.299 38.829 19.389 -99.200 -91.000 PHE 72 1.000 13.439 54.621 21.591 -99.200 -91.000 TYR 77 0.840 3.531 55.324 29.897 -99.200 -91.000 HIS 78 0.900 8.517 49.561 25.845 -99.200 -91.000 TRP 96 1.040 26.847 41.452 21.882 -99.200 -91.000 TRP6 96 1.020 26.094 42.490 19.895 -99.200 -91.000 TYR 130 0.840 2.769 45.064 29.315 -99.200 -91.000 TYR 137 0.840 2.442 50.082 28.355 -99.200 -91.000 HIS 140 0.900 -0.990 56.704 31.033 -99.200 -91.000 TRP 144 1.040 3.583 59.936 27.716 -99.200 -91.000 TRP6 144 1.020 5.570 59.938 28.997 -99.200 -91.000 TYR 148 0.840 6.898 63.986 25.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2c4pA1 ARG -2 HA 0.10 0.47 0.44 -0.75 4.34 4.59 2c4pA1 ARG -2 HB2 0.37 -0.26 -0.06 -0.04 1.90 1.91 2c4pA1 ARG -2 HB3 -0.06 0.06 0.08 -0.04 1.80 1.83 2c4pA1 ARG -2 HG2 0.08 0.04 -0.22 -0.04 1.67 1.53 2c4pA1 ARG -2 HG3 0.23 -0.01 -0.13 -0.04 1.67 1.72 2c4pA1 ARG -2 HD2 -0.66 0.03 0.03 -0.04 3.22 2.58 2c4pA1 ARG -2 HD3 -0.16 -0.04 0.11 -0.04 3.22 3.09 2c4pA1 GLY -1 H 0.01 0.25 0.10 -0.55 8.43 8.24 2c4pA1 GLY -1 HA2 0.02 0.06 0.41 -0.51 4.01 3.99 2c4pA1 GLY -1 HA3 0.04 0.04 0.68 -0.51 4.01 4.26 2c4pA1 SER 0 H 0.07 -0.04 0.38 -0.55 8.46 8.33 2c4pA1 SER 0 HA 0.09 0.13 0.61 -0.75 4.49 4.57 2c4pA1 SER 0 HB2 0.04 0.02 -0.02 -0.04 3.95 3.95 2c4pA1 SER 0 HB3 0.05 0.01 0.12 -0.04 3.93 4.07 2c4pA1 MET 1 H 0.09 0.17 0.31 -0.55 8.47 8.49 2c4pA1 MET 1 HA 0.06 0.18 0.79 -0.75 4.52 4.80 2c4pA1 MET 1 HB2 0.06 0.05 0.11 -0.04 2.15 2.33 2c4pA1 MET 1 HB3 0.05 -0.04 0.17 -0.04 2.03 2.17 2c4pA1 MET 1 HG2 0.08 0.20 0.31 -0.04 2.63 3.18 2c4pA1 MET 1 HG3 0.11 0.15 0.05 -0.04 2.56 2.83 2c4pA1 MET 1 HE3 0.08 -0.01 0.01 -0.04 2.10 2.14 2c4pA1 ALA 2 H 0.15 0.38 0.20 -0.55 8.40 8.58 2c4pA1 ALA 2 HA 0.19 0.15 0.27 -0.75 4.34 4.19 2c4pA1 ALA 2 HB3 0.35 0.05 0.05 -0.04 1.41 1.82 2c4pA1 LEU 3 H 0.21 0.03 -0.61 -0.55 8.37 7.44 2c4pA1 LEU 3 HA -0.23 0.09 0.25 -0.75 4.35 3.70 2c4pA1 LEU 3 HB2 0.30 0.04 -0.14 -0.04 1.64 1.80 2c4pA1 LEU 3 HB3 0.12 -0.01 -0.21 -0.04 1.64 1.49 2c4pA1 LEU 3 HG 0.02 0.01 -0.30 -0.04 1.64 1.33 2c4pA1 LEU 3 HD13 -0.01 -0.00 -0.03 -0.04 0.93 0.84 2c4pA1 LEU 3 HD23 0.10 0.02 -0.02 -0.04 0.89 0.95 2c4pA1 LYS 4 H 0.05 0.32 -0.32 -0.55 8.42 7.92 2c4pA1 LYS 4 HA 0.01 -0.00 0.49 -0.75 4.32 4.07 2c4pA1 LYS 4 HB2 0.04 0.12 0.19 -0.04 1.87 2.18 2c4pA1 LYS 4 HB3 0.03 -0.06 0.07 -0.04 1.79 1.80 2c4pA1 LYS 4 HG2 0.04 0.47 0.25 -0.04 1.46 2.19 2c4pA1 LYS 4 HG3 0.03 -0.05 0.11 -0.04 1.46 1.50 2c4pA1 LYS 4 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 2c4pA1 LYS 4 HD3 0.02 -0.06 -0.01 -0.04 1.68 1.59 2c4pA1 LYS 4 HE2 0.02 -0.01 0.03 -0.04 2.99 3.00 2c4pA1 LYS 4 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2c4pA1 ARG 5 H 0.05 0.56 -0.34 -0.55 8.46 8.18 2c4pA1 ARG 5 HA 0.05 -0.01 0.36 -0.75 4.34 3.98 2c4pA1 ARG 5 HB2 0.08 0.01 0.06 -0.04 1.90 2.01 2c4pA1 ARG 5 HB3 0.15 0.34 0.15 -0.04 1.80 2.40 2c4pA1 ARG 5 HG2 -0.01 -0.02 -0.05 -0.04 1.67 1.54 2c4pA1 ARG 5 HG3 0.18 -0.04 -0.15 -0.04 1.67 1.62 2c4pA1 ARG 5 HD2 0.03 -0.07 0.08 -0.04 3.22 3.22 2c4pA1 ARG 5 HD3 0.00 -0.02 0.03 -0.04 3.22 3.19 2c4pA1 ILE 6 H -0.07 0.42 -0.34 -0.55 8.25 7.71 2c4pA1 ILE 6 HA -0.23 0.02 0.42 -0.75 4.18 3.63 2c4pA1 ILE 6 HB -0.29 0.13 0.17 -0.04 1.89 1.86 2c4pA1 ILE 6 HG12 -0.94 -0.05 -0.04 -0.04 1.49 0.42 2c4pA1 ILE 6 HG13 -0.36 0.38 0.02 -0.04 1.21 1.21 2c4pA1 ILE 6 HG23 -0.48 0.02 -0.06 -0.04 0.93 0.37 2c4pA1 ILE 6 HD13 -1.46 0.09 -0.20 -0.04 0.88 -0.74 2c4pA1 GLN 7 H -0.03 0.52 0.01 -0.55 8.47 8.42 2c4pA1 GLN 7 HA 0.06 -0.01 0.39 -0.75 4.36 4.06 2c4pA1 GLN 7 HB2 0.01 0.08 0.25 -0.04 2.15 2.45 2c4pA1 GLN 7 HB3 0.02 -0.02 0.01 -0.04 2.02 1.99 2c4pA1 GLN 7 HG2 0.01 -0.01 0.04 -0.04 2.40 2.40 2c4pA1 GLN 7 HG3 0.01 -0.03 0.07 -0.04 2.39 2.41 2c4pA1 GLN 7 HE21 -0.05 -0.10 -0.04 -0.04 6.97 6.75 2c4pA1 GLN 7 HE22 -0.01 -0.05 -0.12 -0.04 7.69 7.47 2c4pA1 LYS 8 H 0.03 0.76 -0.19 -0.55 8.42 8.46 2c4pA1 LYS 8 HA 0.04 -0.03 0.41 -0.75 4.32 3.99 2c4pA1 GLU 9 H 0.07 0.53 -0.22 -0.55 8.60 8.43 2c4pA1 GLU 9 HA 0.10 -0.04 0.44 -0.75 4.29 4.03 2c4pA1 GLU 9 HB2 0.02 0.23 0.32 -0.04 2.09 2.62 2c4pA1 GLU 9 HB3 0.07 -0.17 0.06 -0.04 1.99 1.91 2c4pA1 GLU 9 HG2 0.13 0.22 0.15 -0.04 2.34 2.79 2c4pA1 GLU 9 HG3 0.27 -0.06 0.00 -0.04 2.34 2.51 2c4pA1 LEU 10 H 0.19 0.50 -0.27 -0.55 8.37 8.24 2c4pA1 LEU 10 HA 0.31 0.07 0.67 -0.75 4.35 4.65 2c4pA1 LEU 10 HB2 0.35 0.09 0.10 -0.04 1.64 2.15 2c4pA1 LEU 10 HB3 0.09 0.01 0.13 -0.04 1.64 1.82 2c4pA1 LEU 10 HG -0.27 -0.02 0.03 -0.04 1.64 1.34 2c4pA1 LEU 10 HD13 -0.18 -0.01 0.02 -0.04 0.93 0.73 2c4pA1 LEU 10 HD23 -0.09 -0.01 0.03 -0.04 0.89 0.77 2c4pA1 SER 11 H 0.07 0.81 0.24 -0.55 8.46 9.04 2c4pA1 SER 11 HA 0.03 0.01 0.39 -0.75 4.49 4.16 2c4pA1 SER 11 HB2 0.02 -0.04 0.08 -0.04 3.95 3.97 2c4pA1 SER 11 HB3 0.03 -0.01 0.14 -0.04 3.93 4.04 2c4pA1 ASP 12 H 0.07 0.50 -0.36 -0.55 8.40 8.06 2c4pA1 ASP 12 HA 0.03 0.07 0.69 -0.75 4.63 4.66 2c4pA1 ASP 12 HB2 0.03 -0.05 0.07 -0.04 2.71 2.72 2c4pA1 ASP 12 HB3 0.05 0.16 0.07 -0.04 2.70 2.95 2c4pA1 LEU 13 H 0.10 0.15 -0.43 -0.55 8.37 7.64 2c4pA1 LEU 13 HA 0.09 -0.09 0.43 -0.75 4.35 4.02 2c4pA1 LEU 13 HB2 0.21 0.48 0.60 -0.04 1.64 2.88 2c4pA1 LEU 13 HB3 0.11 0.06 0.26 -0.04 1.64 2.02 2c4pA1 LEU 13 HG 0.26 0.02 0.04 -0.04 1.64 1.92 2c4pA1 LEU 13 HD13 0.08 -0.02 -0.04 -0.04 0.93 0.91 2c4pA1 LEU 13 HD23 0.19 -0.03 0.05 -0.04 0.89 1.06 2c4pA1 GLN 14 H 0.04 0.38 -0.24 -0.55 8.47 8.10 2c4pA1 GLN 14 HA 0.02 0.17 0.73 -0.75 4.36 4.53 2c4pA1 ARG 15 H 0.03 0.29 -0.36 -0.55 8.46 7.87 2c4pA1 ARG 15 HA 0.01 -0.00 0.46 -0.75 4.34 4.06 2c4pA1 ARG 15 HB2 0.02 0.07 0.13 -0.04 1.90 2.07 2c4pA1 ARG 15 HB3 0.01 -0.07 0.05 -0.04 1.80 1.74 2c4pA1 ARG 15 HG2 0.01 -0.06 0.11 -0.04 1.67 1.69 2c4pA1 ARG 15 HG3 0.02 0.38 0.38 -0.04 1.67 2.41 2c4pA1 ARG 15 HD2 0.01 -0.05 0.03 -0.04 3.22 3.17 2c4pA1 ARG 15 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.13 2c4pA1 ASP 16 H 0.02 0.25 -0.36 -0.55 8.40 7.76 2c4pA1 ASP 16 HA 0.01 0.19 0.72 -0.75 4.63 4.80 2c4pA1 ASP 16 HB2 0.01 -0.04 -0.07 -0.04 2.71 2.56 2c4pA1 ASP 16 HB3 0.02 -0.02 0.14 -0.04 2.70 2.79 2c4pA1 PRO 17 HA 0.02 0.18 0.61 -0.51 4.44 4.74 2c4pA1 PRO 17 HB2 0.00 -0.12 0.09 -0.04 2.28 2.21 2c4pA1 PRO 17 HB3 0.00 0.04 0.16 -0.04 2.02 2.18 2c4pA1 PRO 17 HG2 0.00 -0.04 0.11 -0.04 2.03 2.06 2c4pA1 PRO 17 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 2c4pA1 PRO 17 HD2 0.01 0.13 -0.05 -0.04 3.68 3.73 2c4pA1 PRO 17 HD3 0.01 0.82 -0.26 -0.04 3.65 4.18 2c4pA1 PRO 18 HA 0.04 0.11 0.41 -0.51 4.44 4.49 2c4pA1 PRO 18 HB2 0.06 -0.31 0.19 -0.04 2.28 2.18 2c4pA1 PRO 18 HB3 0.04 0.05 0.18 -0.04 2.02 2.25 2c4pA1 PRO 18 HG2 0.03 0.33 0.19 -0.04 2.03 2.54 2c4pA1 PRO 18 HG3 0.04 -0.02 0.05 -0.04 2.03 2.05 2c4pA1 PRO 18 HD2 0.02 0.11 0.35 -0.04 3.68 4.12 2c4pA1 PRO 18 HD3 0.03 0.26 0.29 -0.04 3.65 4.19 2c4pA1 ALA 19 H 0.01 0.11 -0.62 -0.55 8.40 7.35 2c4pA1 ALA 19 HA -0.02 0.00 0.25 -0.75 4.34 3.83 2c4pA1 ALA 19 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2c4pA1 HIS 20 H 0.09 -0.27 -0.92 -0.55 8.41 6.78 2c4pA1 HIS 20 HA 0.01 0.18 0.82 -0.75 4.63 4.89 2c4pA1 HIS 20 HB2 0.02 0.17 -0.04 -0.04 3.26 3.37 2c4pA1 HIS 20 HB3 0.02 -0.06 -0.09 -0.04 3.20 3.03 2c4pA1 HIS 20 HD2 0.03 -0.01 -0.02 -0.04 6.97 6.92 2c4pA1 HIS 20 HE1 0.05 -0.00 -0.07 -0.04 7.75 7.69 2c4pA1 CYS 21 H 0.08 -0.09 0.11 -0.55 8.50 8.05 2c4pA1 CYS 21 HA 0.03 0.43 1.09 -0.75 4.58 5.38 2c4pA1 CYS 21 HB2 0.04 -0.06 0.06 -0.04 2.97 2.97 2c4pA1 CYS 21 HB3 0.01 -0.01 0.08 -0.04 2.97 3.01 2c4pA1 SER 22 H -0.03 0.42 0.33 -0.55 8.46 8.63 2c4pA1 SER 22 HA -0.01 0.09 0.64 -0.75 4.49 4.46 2c4pA1 SER 22 HB2 -0.06 0.01 0.03 -0.04 3.95 3.89 2c4pA1 SER 22 HB3 -0.04 0.09 -0.20 -0.04 3.93 3.75 2c4pA1 ALA 23 H -0.01 0.34 0.23 -0.55 8.40 8.40 2c4pA1 ALA 23 HA -0.02 0.35 0.95 -0.75 4.34 4.87 2c4pA1 ALA 23 HB3 0.22 -0.02 -0.08 -0.04 1.41 1.49 2c4pA1 GLY 24 H -0.16 0.55 0.38 -0.55 8.43 8.65 2c4pA1 GLY 24 HA2 -1.42 0.06 0.45 -0.51 4.01 2.59 2c4pA1 GLY 24 HA3 -0.56 0.08 0.37 -0.51 4.01 3.39 2c4pA1 PRO 25 HA -0.72 0.17 0.63 -0.51 4.44 4.00 2c4pA1 PRO 25 HB2 -0.20 0.07 -0.28 -0.04 2.28 1.83 2c4pA1 PRO 25 HB3 -0.40 -0.05 0.01 -0.04 2.02 1.54 2c4pA1 PRO 25 HG2 -0.34 0.05 0.09 -0.04 2.03 1.80 2c4pA1 PRO 25 HG3 -0.32 -0.01 0.02 -0.04 2.03 1.68 2c4pA1 PRO 25 HD2 -0.70 0.10 0.22 -0.04 3.68 3.26 2c4pA1 PRO 25 HD3 -1.46 0.10 0.15 -0.04 3.65 2.40 2c4pA1 VAL 26 H -0.08 0.67 0.43 -0.55 8.24 8.71 2c4pA1 VAL 26 HA -0.08 0.05 0.63 -0.75 4.13 3.98 2c4pA1 VAL 26 HB 0.11 0.00 0.12 -0.04 2.12 2.32 2c4pA1 VAL 26 HG13 0.07 -0.02 -0.09 -0.04 0.97 0.89 2c4pA1 VAL 26 HG23 -0.15 -0.00 -0.13 -0.04 0.95 0.63 2c4pA1 GLY 27 H -0.03 0.16 0.16 -0.55 8.43 8.17 2c4pA1 GLY 27 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 2c4pA1 GLY 27 HA3 0.04 0.00 0.46 -0.51 4.01 4.00 2c4pA1 ASP 28 H 0.04 0.12 0.13 -0.55 8.40 8.15 2c4pA1 ASP 28 HA 0.01 0.20 0.65 -0.75 4.63 4.74 2c4pA1 ASP 28 HB2 0.04 0.00 0.12 -0.04 2.71 2.83 2c4pA1 ASP 28 HB3 0.03 -0.00 0.21 -0.04 2.70 2.89 2c4pA1 ASP 29 H 0.07 0.47 -0.55 -0.55 8.40 7.85 2c4pA1 ASP 29 HA 0.15 0.14 1.02 -0.75 4.63 5.18 2c4pA1 ASP 29 HB2 0.14 -0.00 -0.01 -0.04 2.71 2.80 2c4pA1 ASP 29 HB3 0.25 0.21 0.25 -0.04 2.70 3.38 2c4pA1 LEU 30 H 0.11 0.22 0.05 -0.55 8.37 8.20 2c4pA1 LEU 30 HA 0.23 0.15 0.40 -0.75 4.35 4.37 2c4pA1 LEU 30 HB2 -0.10 -0.02 0.06 -0.04 1.64 1.54 2c4pA1 LEU 30 HB3 -0.18 0.01 0.04 -0.04 1.64 1.48 2c4pA1 LEU 30 HG -0.02 -0.00 -0.01 -0.04 1.64 1.57 2c4pA1 LEU 30 HD13 0.04 0.01 -0.03 -0.04 0.93 0.91 2c4pA1 LEU 30 HD23 0.01 0.01 -0.17 -0.04 0.89 0.70 2c4pA1 PHE 31 H 0.28 -0.00 -0.40 -0.55 8.34 7.66 2c4pA1 PHE 31 HA -0.14 0.18 0.71 -0.75 4.62 4.62 2c4pA1 PHE 31 HB2 0.10 -0.04 0.02 -0.04 3.15 3.19 2c4pA1 PHE 31 HB3 0.13 0.08 0.08 -0.04 3.06 3.31 2c4pA1 PHE 31 HD2 0.07 0.02 -0.08 -0.04 7.28 7.24 2c4pA1 PHE 31 HE2 0.05 0.03 -0.16 -0.04 7.38 7.26 2c4pA1 PHE 31 HZ 0.03 -0.15 -0.21 -0.04 7.32 6.95 2c4pA1 HIS 32 H 0.42 0.28 -0.32 -0.55 8.41 8.25 2c4pA1 HIS 32 HA 0.29 0.22 1.00 -0.75 4.63 5.37 2c4pA1 HIS 32 HB2 0.23 -0.07 0.01 -0.04 3.26 3.39 2c4pA1 HIS 32 HB3 0.19 0.01 0.24 -0.04 3.20 3.59 2c4pA1 HIS 32 HD2 0.10 -0.01 0.01 -0.04 6.97 7.03 2c4pA1 HIS 32 HE1 0.24 -0.02 -0.04 -0.04 7.75 7.89 2c4pA1 TRP 33 H 0.23 1.04 0.33 -0.55 7.97 9.03 2c4pA1 TRP 33 HA -0.11 0.12 1.12 -0.75 4.62 5.00 2c4pA1 TRP 33 HB2 0.15 -0.01 -0.03 -0.04 3.23 3.30 2c4pA1 TRP 33 HB3 -0.00 -0.05 0.01 -0.04 3.23 3.15 2c4pA1 TRP 33 HD1 -0.04 -0.13 -0.97 -0.04 7.22 6.03 2c4pA1 TRP 33 HE1 -0.37 0.02 0.03 -0.04 10.20 9.84 2c4pA1 TRP 33 HE3 0.07 -0.04 -0.22 -0.04 7.59 7.37 2c4pA1 TRP 33 HZ2 -0.22 -0.03 -0.09 -0.04 7.44 7.05 2c4pA1 TRP 33 HZ3 0.05 0.01 -0.20 -0.04 7.13 6.95 2c4pA1 TRP 33 HH2 -0.02 -0.01 -0.17 -0.04 7.19 6.95 2c4pA1 GLN 34 H 0.01 0.62 0.43 -0.55 8.47 8.98 2c4pA1 GLN 34 HA -0.06 0.24 1.05 -0.75 4.36 4.84 2c4pA1 GLN 34 HB2 -0.09 -0.02 -0.10 -0.04 2.15 1.90 2c4pA1 GLN 34 HB3 -0.07 -0.03 0.05 -0.04 2.02 1.93 2c4pA1 GLN 34 HG2 0.02 0.20 0.21 -0.04 2.40 2.79 2c4pA1 GLN 34 HG3 0.08 -0.07 0.01 -0.04 2.39 2.36 2c4pA1 GLN 34 HE21 -0.05 -0.01 -0.12 -0.04 6.97 6.75 2c4pA1 GLN 34 HE22 0.20 -0.04 -0.06 -0.04 7.69 7.75 2c4pA1 ALA 35 H -0.08 0.68 0.47 -0.55 8.40 8.92 2c4pA1 ALA 35 HA -0.09 0.27 1.13 -0.75 4.34 4.90 2c4pA1 ALA 35 HB3 -0.04 -0.04 0.01 -0.04 1.41 1.30 2c4pA1 THR 36 H -0.12 0.60 0.41 -0.55 8.28 8.63 2c4pA1 THR 36 HA -0.26 0.42 1.06 -0.75 4.39 4.85 2c4pA1 THR 36 HB -0.20 -0.06 0.05 -0.04 4.32 4.07 2c4pA1 THR 36 HG23 -0.30 0.02 -0.15 -0.04 1.22 0.75 2c4pA1 ILE 37 H 0.02 0.53 0.33 -0.55 8.25 8.58 2c4pA1 ILE 37 HA 0.04 0.13 1.00 -0.75 4.18 4.60 2c4pA1 ILE 37 HB -0.03 -0.07 -0.06 -0.04 1.89 1.69 2c4pA1 ILE 37 HG12 0.00 -0.06 0.01 -0.04 1.49 1.41 2c4pA1 ILE 37 HG13 -0.01 -0.03 -0.09 -0.04 1.21 1.03 2c4pA1 ILE 37 HG23 0.28 0.00 -0.20 -0.04 0.93 0.98 2c4pA1 ILE 37 HD13 0.03 -0.05 -0.09 -0.04 0.88 0.73 2c4pA1 MET 38 H 0.12 0.23 0.18 -0.55 8.47 8.46 2c4pA1 MET 38 HA 0.17 0.34 0.94 -0.75 4.52 5.21 2c4pA1 MET 38 HB2 0.23 0.06 0.08 -0.04 2.15 2.48 2c4pA1 MET 38 HB3 0.63 -0.06 0.13 -0.04 2.03 2.69 2c4pA1 MET 38 HG2 0.37 -0.05 -0.01 -0.04 2.63 2.89 2c4pA1 MET 38 HG3 0.23 0.01 -0.03 -0.04 2.56 2.73 2c4pA1 MET 38 HE3 0.01 -0.01 -0.02 -0.04 2.10 2.03 2c4pA1 GLY 39 H 0.23 0.39 0.19 -0.55 8.43 8.69 2c4pA1 GLY 39 HA2 0.23 0.02 0.27 -0.51 4.01 4.02 2c4pA1 GLY 39 HA3 0.30 0.43 0.10 -0.51 4.01 4.33 2c4pA1 PRO 40 HA -0.10 0.13 0.43 -0.51 4.44 4.39 2c4pA1 PRO 40 HB2 0.05 -0.08 0.07 -0.04 2.28 2.28 2c4pA1 PRO 40 HB3 -0.01 0.01 0.06 -0.04 2.02 2.03 2c4pA1 PRO 40 HG2 -0.01 0.14 0.08 -0.04 2.03 2.19 2c4pA1 PRO 40 HG3 -0.11 0.06 0.08 -0.04 2.03 2.02 2c4pA1 PRO 40 HD2 0.08 -0.01 0.12 -0.04 3.68 3.83 2c4pA1 PRO 40 HD3 0.01 0.24 0.21 -0.04 3.65 4.07 2c4pA1 PRO 41 HA 0.09 0.04 0.40 -0.51 4.44 4.47 2c4pA1 PRO 41 HB2 0.08 -0.02 0.06 -0.04 2.28 2.36 2c4pA1 PRO 41 HB3 0.08 0.02 0.11 -0.04 2.02 2.18 2c4pA1 PRO 41 HG2 0.20 0.03 0.09 -0.04 2.03 2.31 2c4pA1 PRO 41 HG3 0.18 0.06 0.14 -0.04 2.03 2.37 2c4pA1 PRO 41 HD2 0.08 0.05 0.18 -0.04 3.68 3.95 2c4pA1 PRO 41 HD3 0.08 0.22 0.19 -0.04 3.65 4.10 2c4pA1 ASP 42 H 0.05 0.03 -0.48 -0.55 8.40 7.46 2c4pA1 ASP 42 HA 0.04 0.19 0.81 -0.75 4.63 4.92 2c4pA1 ASP 42 HB2 0.04 -0.06 0.03 -0.04 2.71 2.69 2c4pA1 ASP 42 HB3 0.04 0.00 0.12 -0.04 2.70 2.82 2c4pA1 SER 43 H 0.07 0.73 -0.16 -0.55 8.46 8.55 2c4pA1 SER 43 HA 0.06 0.20 0.96 -0.75 4.49 4.96 2c4pA1 SER 43 HB2 0.18 -0.06 0.04 -0.04 3.95 4.08 2c4pA1 SER 43 HB3 0.11 -0.02 -0.04 -0.04 3.93 3.93 2c4pA1 ALA 44 H -0.05 0.20 0.13 -0.55 8.40 8.14 2c4pA1 ALA 44 HA -0.12 0.13 0.39 -0.75 4.34 3.99 2c4pA1 ALA 44 HB3 -0.48 -0.01 0.08 -0.04 1.41 0.96 2c4pA1 TYR 45 H 0.12 0.04 -0.45 -0.55 8.29 7.45 2c4pA1 TYR 45 HA 0.19 0.23 0.64 -0.75 4.56 4.86 2c4pA1 TYR 45 HB2 0.19 -0.03 -0.03 -0.04 3.06 3.15 2c4pA1 TYR 45 HB3 0.51 0.02 0.05 -0.04 2.98 3.53 2c4pA1 TYR 45 HD2 0.12 0.01 -0.12 -0.04 7.15 7.12 2c4pA1 TYR 45 HE2 0.04 0.16 -0.09 -0.04 6.85 6.92 2c4pA1 GLN 46 H 0.11 0.40 -0.51 -0.55 8.47 7.92 2c4pA1 GLN 46 HA 0.16 0.09 0.29 -0.75 4.36 4.15 2c4pA1 GLN 46 HB2 0.09 -0.09 -0.03 -0.04 2.15 2.09 2c4pA1 GLN 46 HB3 0.09 0.10 -0.14 -0.04 2.02 2.03 2c4pA1 GLN 46 HG2 0.05 0.10 -0.01 -0.04 2.40 2.51 2c4pA1 GLN 46 HG3 0.06 -0.08 -0.23 -0.04 2.39 2.10 2c4pA1 GLN 46 HE21 0.03 -0.11 0.05 -0.04 6.97 6.90 2c4pA1 GLN 46 HE22 0.03 -0.03 0.00 -0.04 7.69 7.65 2c4pA1 GLY 47 H 0.12 0.23 0.15 -0.55 8.43 8.38 2c4pA1 GLY 47 HA2 0.07 -0.02 0.35 -0.51 4.01 3.89 2c4pA1 GLY 47 HA3 0.05 0.07 0.44 -0.51 4.01 4.06 2c4pA1 GLY 48 H 0.10 0.17 -0.53 -0.55 8.43 7.62 2c4pA1 GLY 48 HA2 -0.07 0.26 0.65 -0.51 4.01 4.34 2c4pA1 GLY 48 HA3 -0.16 0.01 0.19 -0.51 4.01 3.54 2c4pA1 VAL 49 H -0.19 0.84 0.41 -0.55 8.24 8.75 2c4pA1 VAL 49 HA -0.04 0.20 1.00 -0.75 4.13 4.54 2c4pA1 VAL 49 HB 0.09 0.07 0.16 -0.04 2.12 2.40 2c4pA1 VAL 49 HG13 0.14 -0.03 -0.16 -0.04 0.97 0.87 2c4pA1 VAL 49 HG23 0.03 0.00 -0.07 -0.04 0.95 0.87 2c4pA1 PHE 50 H 0.15 0.55 0.29 -0.55 8.34 8.78 2c4pA1 PHE 50 HA 0.34 0.16 0.96 -0.75 4.62 5.33 2c4pA1 PHE 50 HB2 0.16 -0.06 0.10 -0.04 3.15 3.32 2c4pA1 PHE 50 HB3 0.62 -0.01 -0.06 -0.04 3.06 3.57 2c4pA1 PHE 50 HD2 0.25 0.06 -0.20 -0.04 7.28 7.35 2c4pA1 PHE 50 HE2 0.17 0.11 -0.11 -0.04 7.38 7.51 2c4pA1 PHE 50 HZ 0.29 -0.04 -0.07 -0.04 7.32 7.46 2c4pA1 PHE 51 H 0.53 0.14 0.22 -0.55 8.34 8.68 2c4pA1 PHE 51 HA -0.01 0.37 1.06 -0.75 4.62 5.29 2c4pA1 PHE 51 HB2 0.06 -0.05 0.13 -0.04 3.15 3.25 2c4pA1 PHE 51 HB3 0.01 0.02 0.02 -0.04 3.06 3.07 2c4pA1 PHE 51 HD2 0.02 -0.04 -0.14 -0.04 7.28 7.08 2c4pA1 PHE 51 HE2 0.00 0.01 -0.10 -0.04 7.38 7.25 2c4pA1 PHE 51 HZ 0.00 -0.02 -0.08 -0.04 7.32 7.19 2c4pA1 LEU 52 H -0.09 0.71 0.43 -0.55 8.37 8.87 2c4pA1 LEU 52 HA -0.15 0.28 1.16 -0.75 4.35 4.89 2c4pA1 LEU 52 HB2 -0.18 -0.12 0.01 -0.04 1.64 1.32 2c4pA1 LEU 52 HB3 -0.21 0.02 -0.07 -0.04 1.64 1.34 2c4pA1 LEU 52 HG -0.37 -0.03 -0.19 -0.04 1.64 1.01 2c4pA1 LEU 52 HD13 -1.11 0.01 -0.17 -0.04 0.93 -0.38 2c4pA1 LEU 52 HD23 -0.40 -0.06 -0.53 -0.04 0.89 -0.14 2c4pA1 THR 53 H -0.07 0.52 0.32 -0.55 8.28 8.51 2c4pA1 THR 53 HA -0.13 0.24 1.14 -0.75 4.39 4.89 2c4pA1 THR 53 HB 0.01 -0.02 0.01 -0.04 4.32 4.29 2c4pA1 THR 53 HG23 0.06 0.01 0.10 -0.04 1.22 1.35 2c4pA1 VAL 54 H -0.15 0.51 -0.04 -0.55 8.24 8.01 2c4pA1 VAL 54 HA -0.25 0.27 0.95 -0.75 4.13 4.35 2c4pA1 VAL 54 HB 0.07 -0.10 -0.09 -0.04 2.12 1.96 2c4pA1 VAL 54 HG13 -0.61 -0.00 -0.32 -0.04 0.97 -0.00 2c4pA1 VAL 54 HG23 -0.09 -0.01 -0.31 -0.04 0.95 0.51 2c4pA1 HIS 55 H -0.16 0.86 0.28 -0.55 8.41 8.84 2c4pA1 HIS 55 HA 0.19 0.21 1.04 -0.75 4.63 5.32 2c4pA1 HIS 55 HB2 -0.03 -0.07 0.24 -0.04 3.26 3.37 2c4pA1 HIS 55 HB3 0.07 -0.01 0.05 -0.04 3.20 3.27 2c4pA1 HIS 55 HD2 0.37 -0.00 0.01 -0.04 6.97 7.30 2c4pA1 HIS 55 HE1 0.09 -0.02 -0.08 -0.04 7.75 7.70 2c4pA1 PHE 56 H 0.44 0.79 0.30 -0.55 8.34 9.32 2c4pA1 PHE 56 HA -0.28 0.12 0.78 -0.75 4.62 4.49 2c4pA1 PHE 56 HB2 0.12 -0.06 0.18 -0.04 3.15 3.34 2c4pA1 PHE 56 HB3 -0.09 0.04 -0.06 -0.04 3.06 2.92 2c4pA1 PHE 56 HD2 -0.65 0.07 -0.14 -0.04 7.28 6.51 2c4pA1 PHE 56 HE2 -1.07 -0.03 -0.14 -0.04 7.38 6.09 2c4pA1 PHE 56 HZ -1.69 -0.05 -0.11 -0.04 7.32 5.43 2c4pA1 PRO 57 HA 0.05 0.05 0.54 -0.51 4.44 4.57 2c4pA1 PRO 57 HB2 0.08 -0.15 -0.02 -0.04 2.28 2.15 2c4pA1 PRO 57 HB3 -0.01 0.13 0.07 -0.04 2.02 2.17 2c4pA1 PRO 57 HG2 0.29 -0.15 0.01 -0.04 2.03 2.14 2c4pA1 PRO 57 HG3 0.02 0.38 -0.30 -0.04 2.03 2.08 2c4pA1 PRO 57 HD2 -0.44 0.04 0.19 -0.04 3.68 3.43 2c4pA1 PRO 57 HD3 -0.22 0.20 0.27 -0.04 3.65 3.86 2c4pA1 THR 58 H 0.01 0.17 0.19 -0.55 8.28 8.10 2c4pA1 THR 58 HA -0.06 0.06 0.40 -0.75 4.39 4.04 2c4pA1 THR 58 HB -0.03 -0.07 0.16 -0.04 4.32 4.34 2c4pA1 THR 58 HG23 -0.03 0.14 -0.10 -0.04 1.22 1.19 2c4pA1 ASP 59 H 0.10 0.00 -0.45 -0.55 8.40 7.50 2c4pA1 ASP 59 HA 0.09 0.21 0.74 -0.75 4.63 4.91 2c4pA1 ASP 59 HB2 0.05 0.01 0.13 -0.04 2.71 2.85 2c4pA1 ASP 59 HB3 0.04 -0.02 0.01 -0.04 2.70 2.69 2c4pA1 TYR 60 H 0.34 0.63 -0.32 -0.55 8.29 8.38 2c4pA1 TYR 60 HA 0.22 -0.02 0.35 -0.75 4.56 4.35 2c4pA1 TYR 60 HB2 0.21 0.17 0.12 -0.04 3.06 3.51 2c4pA1 TYR 60 HB3 0.25 -0.08 -0.02 -0.04 2.98 3.09 2c4pA1 TYR 60 HD2 0.12 0.13 -0.07 -0.04 7.15 7.29 2c4pA1 TYR 60 HE2 0.06 -0.01 -0.03 -0.04 6.85 6.83 2c4pA1 PRO 61 HA -1.68 0.10 0.33 -0.51 4.44 2.68 2c4pA1 PRO 61 HB2 -0.43 0.21 0.16 -0.04 2.28 2.18 2c4pA1 PRO 61 HB3 -0.67 -0.01 0.10 -0.04 2.02 1.40 2c4pA1 PRO 61 HG2 -0.13 0.01 -0.01 -0.04 2.03 1.85 2c4pA1 PRO 61 HG3 -0.11 0.02 0.06 -0.04 2.03 1.95 2c4pA1 PRO 61 HD2 0.15 0.07 0.39 -0.04 3.68 4.25 2c4pA1 PRO 61 HD3 0.03 0.02 0.05 -0.04 3.65 3.72 2c4pA1 PHE 62 H 0.41 0.32 0.03 -0.55 8.34 8.55 2c4pA1 PHE 62 HA 0.10 0.01 0.39 -0.75 4.62 4.37 2c4pA1 PHE 62 HB2 0.07 0.22 0.14 -0.04 3.15 3.54 2c4pA1 PHE 62 HB3 0.09 -0.03 -0.05 -0.04 3.06 3.03 2c4pA1 PHE 62 HD2 0.03 0.02 0.00 -0.04 7.28 7.29 2c4pA1 PHE 62 HE2 0.00 -0.02 0.00 -0.04 7.38 7.32 2c4pA1 PHE 62 HZ -0.00 -0.03 0.00 -0.04 7.32 7.24 2c4pA1 LYS 63 H 0.30 0.01 -0.32 -0.55 8.42 7.87 2c4pA1 LYS 63 HA 0.18 0.22 0.79 -0.75 4.32 4.75 2c4pA1 LYS 63 HB2 0.09 -0.02 -0.01 -0.04 1.87 1.88 2c4pA1 LYS 63 HB3 0.13 -0.17 -0.07 -0.04 1.79 1.63 2c4pA1 LYS 63 HG2 -0.09 0.25 -0.30 -0.04 1.46 1.28 2c4pA1 LYS 63 HG3 -0.13 0.06 0.06 -0.04 1.46 1.41 2c4pA1 LYS 63 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2c4pA1 LYS 63 HD3 0.02 -0.19 -0.04 -0.04 1.68 1.43 2c4pA1 LYS 63 HE2 -0.04 -0.10 -0.01 -0.04 2.99 2.80 2c4pA1 LYS 63 HE3 -0.07 0.04 0.00 -0.04 2.99 2.92 2c4pA1 PRO 64 HA -2.16 0.13 0.47 -0.51 4.44 2.37 2c4pA1 PRO 64 HB2 -0.73 0.12 0.06 -0.04 2.28 1.70 2c4pA1 PRO 64 HB3 -1.72 -0.03 -0.03 -0.04 2.02 0.19 2c4pA1 PRO 64 HG2 -0.37 -0.05 0.08 -0.04 2.03 1.64 2c4pA1 PRO 64 HG3 -0.36 0.06 0.06 -0.04 2.03 1.74 2c4pA1 PRO 64 HD2 -0.23 -0.00 0.20 -0.04 3.68 3.61 2c4pA1 PRO 64 HD3 -0.75 0.16 0.04 -0.04 3.65 3.06 2c4pA1 PRO 65 HA -0.49 0.12 0.68 -0.51 4.44 4.24 2c4pA1 PRO 65 HB2 -0.70 -0.02 -0.14 -0.04 2.28 1.38 2c4pA1 PRO 65 HB3 -1.05 -0.00 0.01 -0.04 2.02 0.94 2c4pA1 PRO 65 HG2 -0.36 -0.00 0.04 -0.04 2.03 1.66 2c4pA1 PRO 65 HG3 -0.34 -0.04 -0.03 -0.04 2.03 1.58 2c4pA1 PRO 65 HD2 -0.92 0.10 0.18 -0.04 3.68 2.99 2c4pA1 PRO 65 HD3 -0.68 0.18 0.11 -0.04 3.65 3.22 2c4pA1 LYS 66 H -0.22 0.74 0.34 -0.55 8.42 8.73 2c4pA1 LYS 66 HA -0.10 0.11 0.69 -0.75 4.32 4.26 2c4pA1 LYS 66 HB2 -0.04 0.00 0.10 -0.04 1.87 1.89 2c4pA1 LYS 66 HB3 0.08 0.02 0.28 -0.04 1.79 2.13 2c4pA1 LYS 66 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.35 2c4pA1 LYS 66 HG3 0.30 -0.01 -0.15 -0.04 1.46 1.56 2c4pA1 LYS 66 HD2 -0.03 0.01 0.01 -0.04 1.69 1.65 2c4pA1 LYS 66 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.54 2c4pA1 LYS 66 HE2 -0.01 0.05 -0.01 -0.04 2.99 2.98 2c4pA1 LYS 66 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.91 2c4pA1 ILE 67 H -0.10 0.28 0.24 -0.55 8.25 8.12 2c4pA1 ILE 67 HA -0.10 0.51 1.27 -0.75 4.18 5.10 2c4pA1 ILE 67 HB -0.13 -0.02 -0.10 -0.04 1.89 1.60 2c4pA1 ILE 67 HG12 -0.07 -0.01 -0.21 -0.04 1.49 1.16 2c4pA1 ILE 67 HG13 -0.10 -0.04 -0.11 -0.04 1.21 0.92 2c4pA1 ILE 67 HG23 -0.22 -0.01 -0.30 -0.04 0.93 0.37 2c4pA1 ILE 67 HD13 -0.11 0.01 0.14 -0.04 0.88 0.88 2c4pA1 ALA 68 H -0.05 0.38 0.33 -0.55 8.40 8.53 2c4pA1 ALA 68 HA 0.05 0.19 0.89 -0.75 4.34 4.71 2c4pA1 ALA 68 HB3 0.08 0.02 -0.08 -0.04 1.41 1.39 2c4pA1 PHE 69 H 0.20 0.90 0.29 -0.55 8.34 9.17 2c4pA1 PHE 69 HA 0.04 0.08 0.80 -0.75 4.62 4.79 2c4pA1 PHE 69 HB2 -0.03 0.14 0.15 -0.04 3.15 3.37 2c4pA1 PHE 69 HB3 0.02 0.01 0.11 -0.04 3.06 3.15 2c4pA1 PHE 69 HD2 0.00 0.00 -0.08 -0.04 7.28 7.16 2c4pA1 PHE 69 HE2 -0.08 -0.03 -0.13 -0.04 7.38 7.10 2c4pA1 PHE 69 HZ -0.55 -0.00 -0.16 -0.04 7.32 6.57 2c4pA1 THR 70 H 0.12 0.64 0.38 -0.55 8.28 8.87 2c4pA1 THR 70 HA 0.13 0.09 0.48 -0.75 4.39 4.34 2c4pA1 THR 70 HB 0.19 0.04 0.03 -0.04 4.32 4.53 2c4pA1 THR 70 HG23 0.05 -0.01 -0.10 -0.04 1.22 1.12 2c4pA1 THR 71 H 0.45 0.14 0.06 -0.55 8.28 8.38 2c4pA1 THR 71 HA 0.20 0.13 0.74 -0.75 4.39 4.70 2c4pA1 THR 71 HB 0.80 -0.08 0.14 -0.04 4.32 5.14 2c4pA1 THR 71 HG23 0.24 0.16 0.04 -0.04 1.22 1.63 2c4pA1 LYS 72 H 0.09 0.14 0.16 -0.55 8.42 8.27 2c4pA1 LYS 72 HA 0.06 0.04 0.33 -0.75 4.32 3.99 2c4pA1 LYS 72 HB2 -0.42 0.03 0.15 -0.04 1.87 1.60 2c4pA1 LYS 72 HB3 -0.29 -0.04 -0.11 -0.04 1.79 1.30 2c4pA1 LYS 72 HG2 -0.89 -0.04 0.01 -0.04 1.46 0.50 2c4pA1 LYS 72 HG3 -0.16 0.01 0.03 -0.04 1.46 1.30 2c4pA1 LYS 72 HD2 -0.28 0.02 0.10 -0.04 1.69 1.49 2c4pA1 LYS 72 HD3 -0.22 -0.04 0.05 -0.04 1.68 1.43 2c4pA1 LYS 72 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 2c4pA1 LYS 72 HE3 0.01 -0.14 -0.03 -0.04 2.99 2.79 2c4pA1 ILE 73 H 0.13 0.23 0.10 -0.55 8.25 8.16 2c4pA1 ILE 73 HA 0.40 0.13 0.59 -0.75 4.18 4.54 2c4pA1 ILE 73 HB -0.40 0.15 -0.31 -0.04 1.89 1.29 2c4pA1 ILE 73 HG12 -0.25 -0.06 -0.47 -0.04 1.49 0.67 2c4pA1 ILE 73 HG13 -0.13 0.02 -0.09 -0.04 1.21 0.97 2c4pA1 ILE 73 HG23 -0.69 -0.01 -0.10 -0.04 0.93 0.09 2c4pA1 ILE 73 HD13 -1.49 -0.00 -0.17 -0.04 0.88 -0.83 2c4pA1 TYR 74 H 0.36 0.21 -0.03 -0.55 8.29 8.28 2c4pA1 TYR 74 HA -0.54 0.11 0.59 -0.75 4.56 3.97 2c4pA1 TYR 74 HB2 -1.35 0.02 -0.04 -0.04 3.06 1.65 2c4pA1 TYR 74 HB3 -0.35 -0.03 0.15 -0.04 2.98 2.71 2c4pA1 TYR 74 HD2 -1.13 0.02 0.02 -0.04 7.15 6.02 2c4pA1 TYR 74 HE2 -0.12 -0.01 0.04 -0.04 6.85 6.71 2c4pA1 HIS 75 H -0.18 0.51 0.05 -0.55 8.41 8.25 2c4pA1 HIS 75 HA -0.03 0.23 0.82 -0.75 4.63 4.90 2c4pA1 HIS 75 HB2 -0.32 0.01 -0.32 -0.04 3.26 2.59 2c4pA1 HIS 75 HB3 -0.27 -0.02 -0.11 -0.04 3.20 2.76 2c4pA1 HIS 75 HD2 -0.16 -0.17 -0.21 -0.04 6.97 6.38 2c4pA1 HIS 75 HE1 -0.03 0.39 0.08 -0.04 7.75 8.14 2c4pA1 PRO 76 HA -0.26 0.05 0.51 -0.51 4.44 4.23 2c4pA1 PRO 76 HB2 -0.29 0.06 -0.07 -0.04 2.28 1.94 2c4pA1 PRO 76 HB3 -0.38 0.02 -0.25 -0.04 2.02 1.37 2c4pA1 PRO 76 HG2 -0.65 -0.01 -0.02 -0.04 2.03 1.32 2c4pA1 PRO 76 HG3 -0.78 0.08 -0.04 -0.04 2.03 1.26 2c4pA1 PRO 76 HD2 -1.27 0.19 0.20 -0.04 3.68 2.76 2c4pA1 PRO 76 HD3 -0.42 0.18 0.08 -0.04 3.65 3.45 2c4pA1 ASN 77 H -0.17 0.16 -0.22 -0.55 8.53 7.75 2c4pA1 ASN 77 HA -0.05 0.20 0.70 -0.75 4.76 4.85 2c4pA1 ASN 77 HB2 0.19 0.01 -0.00 -0.04 2.88 3.04 2c4pA1 ASN 77 HB3 0.02 0.13 0.20 -0.04 2.79 3.10 2c4pA1 ASN 77 HD21 -0.09 0.21 0.08 -0.04 7.03 7.19 2c4pA1 ASN 77 HD22 -0.06 0.25 -0.04 -0.04 7.74 7.85 2c4pA1 ILE 78 H -0.05 0.39 -0.55 -0.55 8.25 7.49 2c4pA1 ILE 78 HA -0.02 0.30 0.76 -0.75 4.18 4.47 2c4pA1 ILE 78 HB -0.17 0.04 -0.08 -0.04 1.89 1.65 2c4pA1 ILE 78 HG12 -0.01 0.14 -1.01 -0.04 1.49 0.57 2c4pA1 ILE 78 HG13 0.09 -0.18 -0.37 -0.04 1.21 0.72 2c4pA1 ILE 78 HG23 -0.09 -0.02 -0.12 -0.04 0.93 0.66 2c4pA1 ILE 78 HD13 -0.53 0.02 -0.20 -0.04 0.88 0.13 2c4pA1 ASN 79 H -0.00 0.27 0.12 -0.55 8.53 8.37 2c4pA1 ASN 79 HA -0.01 0.34 1.10 -0.75 4.76 5.43 2c4pA1 ASN 79 HB2 0.01 -0.15 0.23 -0.04 2.88 2.93 2c4pA1 ASN 79 HB3 -0.01 0.14 -0.07 -0.04 2.79 2.82 2c4pA1 ASN 79 HD21 0.01 0.00 0.01 -0.04 7.03 7.01 2c4pA1 ASN 79 HD22 0.01 0.11 0.03 -0.04 7.74 7.85 2c4pA1 SER 80 H 0.04 0.17 0.18 -0.55 8.46 8.29 2c4pA1 SER 80 HA 0.07 0.15 0.45 -0.75 4.49 4.41 2c4pA1 SER 80 HB2 0.04 0.06 0.11 -0.04 3.95 4.12 2c4pA1 SER 80 HB3 0.08 0.01 0.15 -0.04 3.93 4.12 2c4pA1 ASN 81 H 0.03 -0.03 -0.32 -0.55 8.53 7.67 2c4pA1 ASN 81 HA 0.04 0.31 0.92 -0.75 4.76 5.28 2c4pA1 ASN 81 HB2 0.04 0.04 0.14 -0.04 2.88 3.05 2c4pA1 ASN 81 HB3 0.03 0.05 0.05 -0.04 2.79 2.87 2c4pA1 ASN 81 HD21 0.02 0.02 0.00 -0.04 7.03 7.03 2c4pA1 ASN 81 HD22 0.02 0.05 -0.06 -0.04 7.74 7.71 2c4pA1 GLY 82 H 0.05 0.39 -0.23 -0.55 8.43 8.10 2c4pA1 GLY 82 HA2 0.11 0.09 0.32 -0.51 4.01 4.02 2c4pA1 GLY 82 HA3 0.15 0.52 0.55 -0.51 4.01 4.73 2c4pA1 SER 83 H 0.05 -0.10 -0.37 -0.55 8.46 7.49 2c4pA1 SER 83 HA 0.05 0.13 0.53 -0.75 4.49 4.44 2c4pA1 SER 83 HB2 0.02 -0.12 0.04 -0.04 3.95 3.85 2c4pA1 SER 83 HB3 0.01 0.09 -0.02 -0.04 3.93 3.97 2c4pA1 ILE 84 H 0.03 0.26 0.28 -0.55 8.25 8.26 2c4pA1 ILE 84 HA 0.03 0.25 1.01 -0.75 4.18 4.71 2c4pA1 ILE 84 HB 0.02 0.01 0.10 -0.04 1.89 1.98 2c4pA1 ILE 84 HG12 0.22 0.03 -0.16 -0.04 1.49 1.53 2c4pA1 ILE 84 HG13 0.13 0.10 -0.06 -0.04 1.21 1.34 2c4pA1 ILE 84 HG23 0.02 -0.02 -0.18 -0.04 0.93 0.71 2c4pA1 ILE 84 HD13 0.10 -0.01 -0.20 -0.04 0.88 0.73 2c4pA1 CYS 85 H 0.00 0.60 0.17 -0.55 8.50 8.73 2c4pA1 CYS 85 HA -0.00 0.17 1.02 -0.75 4.58 5.01 2c4pA1 CYS 85 HB2 -0.01 -0.02 0.02 -0.04 2.97 2.92 2c4pA1 CYS 85 HB3 -0.01 -0.02 -0.07 -0.04 2.97 2.83 2c4pA1 LEU 86 H -0.00 0.29 0.00 -0.55 8.37 8.12 2c4pA1 LEU 86 HA 0.01 0.22 0.91 -0.75 4.35 4.74 2c4pA1 LEU 86 HB2 0.00 0.10 -0.12 -0.04 1.64 1.58 2c4pA1 LEU 86 HB3 0.01 0.01 -0.01 -0.04 1.64 1.61 2c4pA1 LEU 86 HG 0.03 -0.31 -0.15 -0.04 1.64 1.18 2c4pA1 LEU 86 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 2c4pA1 LEU 86 HD23 0.01 0.03 -0.14 -0.04 0.89 0.75 2c4pA1 ASP 87 H 0.02 0.25 0.11 -0.55 8.40 8.24 2c4pA1 ASP 87 HA 0.03 0.08 0.40 -0.75 4.63 4.39 2c4pA1 ASP 87 HB2 0.03 0.04 -0.04 -0.04 2.71 2.70 2c4pA1 ASP 87 HB3 0.02 0.09 0.09 -0.04 2.70 2.86 2c4pA1 ILE 88 H 0.06 0.15 -0.19 -0.55 8.25 7.71 2c4pA1 ILE 88 HA 0.14 0.05 0.03 -0.75 4.18 3.65 2c4pA1 ILE 88 HB 0.18 0.05 0.02 -0.04 1.89 2.09 2c4pA1 ILE 88 HG12 0.06 -0.10 -0.09 -0.04 1.49 1.31 2c4pA1 ILE 88 HG13 0.12 0.09 -0.36 -0.04 1.21 1.02 2c4pA1 ILE 88 HG23 0.04 0.03 -0.02 -0.04 0.93 0.95 2c4pA1 ILE 88 HD13 0.07 0.01 -0.09 -0.04 0.88 0.83 2c4pA1 LEU 89 H 0.06 0.41 -0.69 -0.55 8.37 7.60 2c4pA1 LEU 89 HA -0.03 0.14 0.51 -0.75 4.35 4.21 2c4pA1 LEU 89 HB2 -0.00 0.09 0.15 -0.04 1.64 1.83 2c4pA1 LEU 89 HB3 -0.05 0.03 0.06 -0.04 1.64 1.64 2c4pA1 LEU 89 HG -0.10 0.10 0.12 -0.04 1.64 1.71 2c4pA1 LEU 89 HD13 -0.05 -0.02 -0.08 -0.04 0.93 0.74 2c4pA1 LEU 89 HD23 -0.03 0.01 -0.01 -0.04 0.89 0.82 2c4pA1 ARG 90 H 0.09 0.12 -0.30 -0.55 8.46 7.81 2c4pA1 ARG 90 HA 0.04 0.10 0.32 -0.75 4.34 4.04 2c4pA1 ARG 90 HB2 -0.06 0.28 0.02 -0.04 1.90 2.10 2c4pA1 ARG 90 HB3 -0.00 -0.08 -0.05 -0.04 1.80 1.63 2c4pA1 ARG 90 HG2 -0.02 -0.03 0.01 -0.04 1.67 1.59 2c4pA1 ARG 90 HG3 0.02 -0.03 -0.11 -0.04 1.67 1.51 2c4pA1 ARG 90 HD2 -0.07 0.09 0.14 -0.04 3.22 3.34 2c4pA1 ARG 90 HD3 -0.00 -0.05 0.05 -0.04 3.22 3.18 2c4pA1 SER 91 H 0.05 0.15 0.19 -0.55 8.46 8.30 2c4pA1 SER 91 HA 0.05 0.09 0.48 -0.75 4.49 4.35 2c4pA1 SER 91 HB2 0.04 -0.02 0.20 -0.04 3.95 4.13 2c4pA1 SER 91 HB3 0.03 -0.01 0.09 -0.04 3.93 4.00 2c4pA1 GLN 92 H 0.10 0.51 -0.09 -0.55 8.47 8.45 2c4pA1 GLN 92 HA 0.05 0.26 0.80 -0.75 4.36 4.72 2c4pA1 GLN 92 HB2 0.04 -0.14 -0.17 -0.04 2.15 1.84 2c4pA1 GLN 92 HB3 0.02 -0.01 0.10 -0.04 2.02 2.09 2c4pA1 GLN 92 HG2 0.02 0.15 -0.08 -0.04 2.40 2.45 2c4pA1 GLN 92 HG3 0.03 -0.08 -0.37 -0.04 2.39 1.92 2c4pA1 GLN 92 HE21 0.01 -0.00 -0.04 -0.04 6.97 6.90 2c4pA1 GLN 92 HE22 0.01 -0.02 -0.07 -0.04 7.69 7.57 2c4pA1 TRP 93 H 0.26 0.29 -0.30 -0.55 7.97 7.66 2c4pA1 TRP 93 HA -0.02 0.07 0.78 -0.75 4.62 4.69 2c4pA1 TRP 93 HB2 -0.01 0.67 -0.01 -0.04 3.23 3.84 2c4pA1 TRP 93 HB3 -0.01 -0.05 -0.11 -0.04 3.23 3.02 2c4pA1 TRP 93 HD1 -0.01 -0.03 -0.22 -0.04 7.22 6.93 2c4pA1 TRP 93 HE1 -0.03 0.30 -0.61 -0.04 10.20 9.82 2c4pA1 TRP 93 HE3 -0.01 0.07 0.00 -0.04 7.59 7.61 2c4pA1 TRP 93 HZ2 -0.12 0.30 -0.24 -0.04 7.44 7.35 2c4pA1 TRP 93 HZ3 0.02 -0.15 -0.21 -0.04 7.13 6.75 2c4pA1 TRP 93 HH2 0.18 -0.05 -0.11 -0.04 7.19 7.16 2c4pA1 SER 94 H -1.16 0.19 0.18 -0.55 8.46 7.12 2c4pA1 SER 94 HA -0.58 0.27 0.83 -0.75 4.49 4.25 2c4pA1 SER 94 HB2 -0.30 0.10 -0.14 -0.04 3.95 3.57 2c4pA1 SER 94 HB3 -0.44 -0.09 0.07 -0.04 3.93 3.43 2c4pA1 PRO 95 HA -0.41 0.37 0.34 -0.51 4.44 4.23 2c4pA1 PRO 95 HB2 -0.42 -0.06 -0.03 -0.04 2.28 1.73 2c4pA1 PRO 95 HB3 -0.51 -0.01 -0.08 -0.04 2.02 1.37 2c4pA1 PRO 95 HG2 -0.69 -0.03 0.06 -0.04 2.03 1.34 2c4pA1 PRO 95 HG3 -0.48 0.17 0.09 -0.04 2.03 1.78 2c4pA1 PRO 95 HD2 -0.38 0.01 0.19 -0.04 3.68 3.46 2c4pA1 PRO 95 HD3 -0.37 0.22 0.23 -0.04 3.65 3.69 2c4pA1 ALA 96 H -0.41 -0.02 -0.41 -0.55 8.40 7.01 2c4pA1 ALA 96 HA -0.21 0.03 0.33 -0.75 4.34 3.74 2c4pA1 ALA 96 HB3 -0.21 -0.03 0.01 -0.04 1.41 1.14 2c4pA1 LEU 97 H -0.51 0.08 -0.13 -0.55 8.37 7.27 2c4pA1 LEU 97 HA -0.15 -0.09 0.37 -0.75 4.35 3.73 2c4pA1 LEU 97 HB2 -0.73 0.16 0.08 -0.04 1.64 1.10 2c4pA1 LEU 97 HB3 -0.08 -0.06 0.04 -0.04 1.64 1.51 2c4pA1 LEU 97 HG -0.36 -0.05 0.11 -0.04 1.64 1.29 2c4pA1 LEU 97 HD13 -0.11 -0.01 0.07 -0.04 0.93 0.84 2c4pA1 LEU 97 HD23 -0.10 -0.01 0.01 -0.04 0.89 0.75 2c4pA1 THR 98 H 0.01 -0.02 0.22 -0.55 8.28 7.94 2c4pA1 THR 98 HA 0.16 0.39 0.95 -0.75 4.39 5.13 2c4pA1 THR 98 HB 0.09 -0.02 0.19 -0.04 4.32 4.54 2c4pA1 THR 98 HG23 0.02 0.07 0.01 -0.04 1.22 1.27 2c4pA1 VAL 99 H 0.14 0.27 0.15 -0.55 8.24 8.25 2c4pA1 VAL 99 HA 0.03 0.11 0.32 -0.75 4.13 3.83 2c4pA1 VAL 99 HB 0.07 0.02 0.04 -0.04 2.12 2.21 2c4pA1 VAL 99 HG13 -0.03 0.01 -0.16 -0.04 0.97 0.75 2c4pA1 VAL 99 HG23 -0.18 0.03 0.01 -0.04 0.95 0.77 2c4pA1 SER 100 H 0.09 0.13 -0.17 -0.55 8.46 7.96 2c4pA1 SER 100 HA 0.07 0.08 0.32 -0.75 4.49 4.21 2c4pA1 SER 100 HB2 0.05 -0.08 0.05 -0.04 3.95 3.93 2c4pA1 SER 100 HB3 0.05 0.08 0.02 -0.04 3.93 4.05 2c4pA1 LYS 101 H 0.05 0.05 -0.25 -0.55 8.42 7.72 2c4pA1 LYS 101 HA 0.02 0.04 0.37 -0.75 4.32 4.01 2c4pA1 LYS 101 HB2 0.04 -0.11 0.25 -0.04 1.87 2.01 2c4pA1 LYS 101 HB3 0.04 0.06 -0.02 -0.04 1.79 1.83 2c4pA1 LYS 101 HG2 -0.02 0.01 0.05 -0.04 1.46 1.46 2c4pA1 LYS 101 HG3 0.00 0.02 0.04 -0.04 1.46 1.48 2c4pA1 LYS 101 HD2 0.01 0.01 0.02 -0.04 1.69 1.68 2c4pA1 LYS 101 HD3 0.00 -0.05 0.08 -0.04 1.68 1.67 2c4pA1 LYS 101 HE2 -0.01 0.04 -0.00 -0.04 2.99 2.98 2c4pA1 LYS 101 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.92 2c4pA1 VAL 102 H 0.08 0.51 -0.16 -0.55 8.24 8.12 2c4pA1 VAL 102 HA 0.05 -0.05 0.27 -0.75 4.13 3.64 2c4pA1 VAL 102 HB 0.00 0.17 0.01 -0.04 2.12 2.26 2c4pA1 VAL 102 HG13 -0.01 -0.02 -0.08 -0.04 0.97 0.81 2c4pA1 VAL 102 HG23 0.14 0.07 -0.04 -0.04 0.95 1.08 2c4pA1 LEU 103 H 0.02 0.45 -0.50 -0.55 8.37 7.80 2c4pA1 LEU 103 HA -0.03 0.01 0.39 -0.75 4.35 3.97 2c4pA1 LEU 103 HB2 0.02 0.24 0.22 -0.04 1.64 2.08 2c4pA1 LEU 103 HB3 -0.00 -0.07 -0.03 -0.04 1.64 1.50 2c4pA1 LEU 103 HG 0.03 0.17 -0.04 -0.04 1.64 1.75 2c4pA1 LEU 103 HD13 0.04 -0.02 -0.09 -0.04 0.93 0.81 2c4pA1 LEU 103 HD23 -0.03 -0.02 -0.13 -0.04 0.89 0.67 2c4pA1 LEU 104 H 0.01 0.45 0.08 -0.55 8.37 8.36 2c4pA1 LEU 104 HA -0.01 0.03 0.42 -0.75 4.35 4.05 2c4pA1 LEU 104 HB2 0.01 0.06 0.06 -0.04 1.64 1.73 2c4pA1 LEU 104 HB3 0.01 -0.03 0.08 -0.04 1.64 1.66 2c4pA1 LEU 104 HG 0.02 -0.00 0.03 -0.04 1.64 1.64 2c4pA1 LEU 104 HD13 0.02 -0.02 0.03 -0.04 0.93 0.91 2c4pA1 LEU 104 HD23 0.02 0.08 0.03 -0.04 0.89 0.98 2c4pA1 SER 105 H 0.01 0.51 -0.35 -0.55 8.46 8.08 2c4pA1 SER 105 HA 0.00 0.02 0.38 -0.75 4.49 4.14 2c4pA1 SER 105 HB2 0.01 0.17 0.08 -0.04 3.95 4.18 2c4pA1 SER 105 HB3 0.02 -0.09 -0.02 -0.04 3.93 3.80 2c4pA1 ILE 106 H -0.02 0.60 -0.11 -0.55 8.25 8.17 2c4pA1 ILE 106 HA -0.05 0.00 0.40 -0.75 4.18 3.78 2c4pA1 ILE 106 HB -0.05 0.13 0.06 -0.04 1.89 1.99 2c4pA1 ILE 106 HG12 -0.03 0.42 0.11 -0.04 1.49 1.95 2c4pA1 ILE 106 HG13 -0.05 -0.04 -0.07 -0.04 1.21 1.01 2c4pA1 ILE 106 HG23 -0.01 -0.02 -0.14 -0.04 0.93 0.72 2c4pA1 ILE 106 HD13 -0.01 -0.03 -0.11 -0.04 0.88 0.68 2c4pA1 CYS 107 H -0.03 0.54 -0.23 -0.55 8.50 8.24 2c4pA1 CYS 107 HA -0.06 0.03 0.34 -0.75 4.58 4.14 2c4pA1 CYS 107 HB2 -0.03 0.13 0.11 -0.04 2.97 3.14 2c4pA1 CYS 107 HB3 -0.03 0.08 0.12 -0.04 2.97 3.11 2c4pA1 SER 108 H -0.02 0.57 -0.20 -0.55 8.46 8.27 2c4pA1 SER 108 HA 0.01 0.02 0.53 -0.75 4.49 4.30 2c4pA1 SER 108 HB2 0.00 0.09 0.09 -0.04 3.95 4.10 2c4pA1 SER 108 HB3 0.01 -0.06 0.06 -0.04 3.93 3.91 2c4pA1 LEU 109 H -0.03 0.37 -0.29 -0.55 8.37 7.88 2c4pA1 LEU 109 HA 0.02 0.16 0.26 -0.75 4.35 4.04 2c4pA1 LEU 109 HB2 -0.03 0.22 0.20 -0.04 1.64 1.98 2c4pA1 LEU 109 HB3 -0.13 0.08 0.02 -0.04 1.64 1.58 2c4pA1 LEU 109 HG 0.01 -0.02 0.03 -0.04 1.64 1.62 2c4pA1 LEU 109 HD13 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2c4pA1 LEU 109 HD23 0.11 -0.01 -0.08 -0.04 0.89 0.87 2c4pA1 LEU 110 H -0.14 0.50 -0.43 -0.55 8.37 7.76 2c4pA1 LEU 110 HA -0.49 -0.05 0.27 -0.75 4.35 3.33 2c4pA1 LEU 110 HB2 -0.10 0.16 0.06 -0.04 1.64 1.71 2c4pA1 LEU 110 HB3 -0.42 -0.11 -0.06 -0.04 1.64 1.01 2c4pA1 LEU 110 HG -0.25 0.48 0.01 -0.04 1.64 1.84 2c4pA1 LEU 110 HD13 -0.27 -0.02 -0.12 -0.04 0.93 0.48 2c4pA1 LEU 110 HD23 -0.84 -0.05 -0.15 -0.04 0.89 -0.18 2c4pA1 CYS 111 H 0.04 0.24 -0.28 -0.55 8.50 7.95 2c4pA1 CYS 111 HA 0.16 -0.09 0.44 -0.75 4.58 4.34 2c4pA1 CYS 111 HB2 0.05 0.07 0.24 -0.04 2.97 3.29 2c4pA1 CYS 111 HB3 0.07 -0.00 0.03 -0.04 2.97 3.03 2c4pA1 ASP 112 H 0.07 0.89 0.03 -0.55 8.40 8.85 2c4pA1 ASP 112 HA 0.11 0.15 0.92 -0.75 4.63 5.05 2c4pA1 ASP 112 HB2 0.07 -0.08 -0.00 -0.04 2.71 2.66 2c4pA1 ASP 112 HB3 0.05 -0.02 0.15 -0.04 2.70 2.84 2c4pA1 PRO 113 HA 0.01 0.10 0.53 -0.51 4.44 4.57 2c4pA1 PRO 113 HB2 -0.65 -0.14 -0.04 -0.04 2.28 1.41 2c4pA1 PRO 113 HB3 -0.51 0.09 0.07 -0.04 2.02 1.63 2c4pA1 PRO 113 HG2 -1.58 -0.07 -0.01 -0.04 2.03 0.33 2c4pA1 PRO 113 HG3 -0.89 0.00 0.04 -0.04 2.03 1.14 2c4pA1 PRO 113 HD2 -0.02 0.06 0.26 -0.04 3.68 3.94 2c4pA1 PRO 113 HD3 0.07 0.38 -0.27 -0.04 3.65 3.79 2c4pA1 ASN 114 H -0.12 0.13 0.06 -0.55 8.53 8.06 2c4pA1 ASN 114 HA -0.02 0.20 0.75 -0.75 4.76 4.93 2c4pA1 ASN 114 HB2 -0.02 0.05 0.05 -0.04 2.88 2.92 2c4pA1 ASN 114 HB3 -0.04 0.04 0.18 -0.04 2.79 2.93 2c4pA1 ASN 114 HD21 -0.00 -0.01 -0.03 -0.04 7.03 6.95 2c4pA1 ASN 114 HD22 -0.00 0.00 0.01 -0.04 7.74 7.71 2c4pA1 PRO 115 HA -0.09 0.06 0.46 -0.51 4.44 4.36 2c4pA1 PRO 115 HB2 0.04 0.05 0.02 -0.04 2.28 2.35 2c4pA1 PRO 115 HB3 0.30 0.03 0.09 -0.04 2.02 2.40 2c4pA1 PRO 115 HG2 0.05 -0.10 0.13 -0.04 2.03 2.07 2c4pA1 PRO 115 HG3 0.16 0.09 0.06 -0.04 2.03 2.30 2c4pA1 PRO 115 HD2 0.06 0.14 0.25 -0.04 3.68 4.08 2c4pA1 PRO 115 HD3 0.15 0.27 -0.06 -0.04 3.65 3.97 2c4pA1 ASP 116 H -0.00 0.15 -0.03 -0.55 8.40 7.97 2c4pA1 ASP 116 HA -0.02 0.09 0.46 -0.75 4.63 4.41 2c4pA1 ASP 116 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 2c4pA1 ASP 116 HB3 -0.01 0.03 0.06 -0.04 2.70 2.74 2c4pA1 ASP 117 H -0.03 0.07 -0.92 -0.55 8.40 6.97 2c4pA1 ASP 117 HA -0.02 0.14 0.64 -0.75 4.63 4.64 2c4pA1 ASP 117 HB2 -0.01 -0.06 -0.07 -0.04 2.71 2.53 2c4pA1 ASP 117 HB3 -0.03 0.01 -0.00 -0.04 2.70 2.64 2c4pA1 PRO 118 HA -0.09 0.10 0.28 -0.51 4.44 4.22 2c4pA1 PRO 118 HB2 -0.06 -0.19 -0.25 -0.04 2.28 1.73 2c4pA1 PRO 118 HB3 -0.07 0.08 0.07 -0.04 2.02 2.05 2c4pA1 PRO 118 HG2 -0.03 0.01 -0.10 -0.04 2.03 1.87 2c4pA1 PRO 118 HG3 -0.04 -0.02 -0.02 -0.04 2.03 1.91 2c4pA1 PRO 118 HD2 -0.03 0.25 -0.39 -0.04 3.68 3.46 2c4pA1 PRO 118 HD3 -0.04 0.35 -0.05 -0.04 3.65 3.87 2c4pA1 LEU 119 H -0.08 0.35 0.36 -0.55 8.37 8.46 2c4pA1 LEU 119 HA -0.03 0.11 0.62 -0.75 4.35 4.30 2c4pA1 LEU 119 HB2 -0.03 0.06 -0.08 -0.04 1.64 1.55 2c4pA1 LEU 119 HB3 -0.04 0.03 -0.28 -0.04 1.64 1.31 2c4pA1 LEU 119 HG -0.01 -0.11 -0.08 -0.04 1.64 1.39 2c4pA1 LEU 119 HD13 -0.01 0.01 0.02 -0.04 0.93 0.90 2c4pA1 LEU 119 HD23 -0.01 -0.04 -0.22 -0.04 0.89 0.58 2c4pA1 VAL 120 H -0.08 0.02 0.17 -0.55 8.24 7.80 2c4pA1 VAL 120 HA -0.04 0.19 0.71 -0.75 4.13 4.24 2c4pA1 VAL 120 HB -0.13 0.03 0.24 -0.04 2.12 2.22 2c4pA1 VAL 120 HG13 -0.05 -0.08 0.05 -0.04 0.97 0.85 2c4pA1 VAL 120 HG23 -0.04 0.03 -0.13 -0.04 0.95 0.77 2c4pA1 PRO 121 HA -0.05 0.11 0.42 -0.51 4.44 4.41 2c4pA1 PRO 121 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 2c4pA1 PRO 121 HB3 -0.02 0.08 0.05 -0.04 2.02 2.09 2c4pA1 PRO 121 HG2 -0.02 0.08 0.01 -0.04 2.03 2.06 2c4pA1 PRO 121 HG3 -0.03 0.12 -0.03 -0.04 2.03 2.05 2c4pA1 PRO 121 HD2 -0.02 0.11 0.11 -0.04 3.68 3.84 2c4pA1 PRO 121 HD3 -0.03 0.24 -0.29 -0.04 3.65 3.53 2c4pA1 ASP 122 H -0.03 0.15 -0.17 -0.55 8.40 7.81 2c4pA1 ASP 122 HA -0.01 0.13 0.50 -0.75 4.63 4.49 2c4pA1 ASP 122 HB2 0.00 0.02 0.09 -0.04 2.71 2.78 2c4pA1 ASP 122 HB3 0.00 0.03 0.01 -0.04 2.70 2.71 2c4pA1 ILE 123 H -0.09 0.23 -0.05 -0.55 8.25 7.79 2c4pA1 ILE 123 HA -0.06 0.09 0.52 -0.75 4.18 3.99 2c4pA1 ILE 123 HB -0.38 -0.00 0.03 -0.04 1.89 1.50 2c4pA1 ILE 123 HG12 -0.42 -0.02 -0.19 -0.04 1.49 0.82 2c4pA1 ILE 123 HG13 -0.71 -0.02 0.02 -0.04 1.21 0.46 2c4pA1 ILE 123 HG23 -0.26 0.04 -0.00 -0.04 0.93 0.67 2c4pA1 ILE 123 HD13 -1.13 0.07 -0.59 -0.04 0.88 -0.81 2c4pA1 ALA 124 H -0.12 0.32 -0.23 -0.55 8.40 7.82 2c4pA1 ALA 124 HA -0.22 0.06 0.57 -0.75 4.34 4.00 2c4pA1 ALA 124 HB3 -0.11 0.06 0.12 -0.04 1.41 1.44 2c4pA1 GLN 125 H -0.06 0.32 -0.19 -0.55 8.47 8.00 2c4pA1 GLN 125 HA -0.03 0.05 0.51 -0.75 4.36 4.14 2c4pA1 GLN 125 HB2 -0.02 0.10 0.15 -0.04 2.15 2.33 2c4pA1 GLN 125 HB3 -0.01 0.06 0.17 -0.04 2.02 2.20 2c4pA1 GLN 125 HG2 -0.01 -0.01 -0.12 -0.04 2.40 2.22 2c4pA1 GLN 125 HG3 -0.02 -0.03 0.08 -0.04 2.39 2.38 2c4pA1 GLN 125 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 2c4pA1 GLN 125 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 2c4pA1 ILE 126 H -0.02 0.34 -0.24 -0.55 8.25 7.79 2c4pA1 ILE 126 HA 0.03 0.04 0.43 -0.75 4.18 3.93 2c4pA1 ILE 126 HB 0.08 0.05 0.12 -0.04 1.89 2.10 2c4pA1 ILE 126 HG12 0.22 0.11 -0.09 -0.04 1.49 1.69 2c4pA1 ILE 126 HG13 0.13 -0.03 0.06 -0.04 1.21 1.33 2c4pA1 ILE 126 HG23 0.15 -0.00 0.07 -0.04 0.93 1.11 2c4pA1 ILE 126 HD13 0.34 -0.02 -0.10 -0.04 0.88 1.05 2c4pA1 TYR 127 H -0.10 0.35 -0.30 -0.55 8.29 7.69 2c4pA1 TYR 127 HA -0.29 -0.03 0.27 -0.75 4.56 3.76 2c4pA1 TYR 127 HB2 -1.10 0.06 0.15 -0.04 3.06 2.13 2c4pA1 TYR 127 HB3 -0.40 0.05 0.17 -0.04 2.98 2.75 2c4pA1 TYR 127 HD2 -0.33 -0.06 0.01 -0.04 7.15 6.74 2c4pA1 TYR 127 HE2 -0.01 0.03 0.01 -0.04 6.85 6.83 2c4pA1 LYS 128 H -0.03 0.41 -0.14 -0.55 8.42 8.11 2c4pA1 LYS 128 HA -0.31 0.01 0.31 -0.75 4.32 3.58 2c4pA1 LYS 128 HB2 -0.04 0.19 0.17 -0.04 1.87 2.16 2c4pA1 LYS 128 HB3 -0.06 0.01 0.02 -0.04 1.79 1.72 2c4pA1 LYS 128 HG2 -0.06 -0.03 0.04 -0.04 1.46 1.37 2c4pA1 LYS 128 HG3 -0.03 -0.03 -0.01 -0.04 1.46 1.35 2c4pA1 LYS 128 HD2 -0.05 0.00 -0.07 -0.04 1.69 1.52 2c4pA1 LYS 128 HD3 -0.09 0.02 -0.01 -0.04 1.68 1.55 2c4pA1 LYS 128 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.91 2c4pA1 LYS 128 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 2c4pA1 SER 129 H -0.06 0.49 -0.11 -0.55 8.46 8.24 2c4pA1 SER 129 HA -0.05 -0.00 0.45 -0.75 4.49 4.13 2c4pA1 SER 129 HB2 -0.02 -0.09 0.08 -0.04 3.95 3.88 2c4pA1 SER 129 HB3 -0.02 -0.03 0.15 -0.04 3.93 3.98 2c4pA1 ASP 130 H -0.04 0.72 -0.30 -0.55 8.40 8.24 2c4pA1 ASP 130 HA -0.03 0.02 0.65 -0.75 4.63 4.51 2c4pA1 ASP 130 HB2 0.01 0.14 -0.13 -0.04 2.71 2.68 2c4pA1 ASP 130 HB3 0.04 -0.02 0.10 -0.04 2.70 2.78 2c4pA1 LYS 131 H -0.06 0.22 0.18 -0.55 8.42 8.21 2c4pA1 LYS 131 HA 0.21 0.05 0.61 -0.75 4.32 4.44 2c4pA1 LYS 131 HB2 -0.00 -0.02 0.11 -0.04 1.87 1.91 2c4pA1 LYS 131 HB3 0.18 -0.01 0.13 -0.04 1.79 2.05 2c4pA1 LYS 131 HG2 -0.66 -0.07 0.07 -0.04 1.46 0.76 2c4pA1 LYS 131 HG3 -0.32 0.15 0.15 -0.04 1.46 1.39 2c4pA1 LYS 131 HD2 -0.16 -0.05 0.05 -0.04 1.69 1.49 2c4pA1 LYS 131 HD3 -0.20 0.00 0.04 -0.04 1.68 1.48 2c4pA1 LYS 131 HE2 -1.46 -0.03 -0.11 -0.04 2.99 1.35 2c4pA1 LYS 131 HE3 -0.41 0.03 0.02 -0.04 2.99 2.59 2c4pA1 GLU 132 H 0.03 0.12 -0.07 -0.55 8.60 8.13 2c4pA1 GLU 132 HA 0.03 0.11 0.34 -0.75 4.29 4.01 2c4pA1 GLU 132 HB2 0.01 0.02 0.11 -0.04 2.09 2.20 2c4pA1 GLU 132 HB3 0.02 -0.02 0.03 -0.04 1.99 1.98 2c4pA1 GLU 132 HG2 -0.00 0.01 -0.18 -0.04 2.34 2.13 2c4pA1 GLU 132 HG3 0.00 0.03 0.05 -0.04 2.34 2.37 2c4pA1 LYS 133 H 0.07 0.17 -0.43 -0.55 8.42 7.68 2c4pA1 LYS 133 HA -0.03 0.11 0.54 -0.75 4.32 4.19 2c4pA1 LYS 133 HB2 0.13 0.16 0.05 -0.04 1.87 2.18 2c4pA1 LYS 133 HB3 0.09 -0.03 0.01 -0.04 1.79 1.81 2c4pA1 LYS 133 HG2 0.01 0.01 -0.03 -0.04 1.46 1.41 2c4pA1 LYS 133 HG3 0.04 -0.06 -0.03 -0.04 1.46 1.37 2c4pA1 LYS 133 HD2 0.07 0.05 0.01 -0.04 1.69 1.78 2c4pA1 LYS 133 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.70 2c4pA1 LYS 133 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.95 2c4pA1 LYS 133 HE3 0.03 0.00 -0.01 -0.04 2.99 2.96 2c4pA1 TYR 134 H 0.26 0.27 -0.12 -0.55 8.29 8.15 2c4pA1 TYR 134 HA 0.38 -0.03 0.45 -0.75 4.56 4.60 2c4pA1 TYR 134 HB2 0.18 0.02 -0.05 -0.04 3.06 3.17 2c4pA1 TYR 134 HB3 0.15 0.06 0.28 -0.04 2.98 3.44 2c4pA1 TYR 134 HD2 0.24 -0.03 0.06 -0.04 7.15 7.37 2c4pA1 TYR 134 HE2 -0.27 0.04 0.00 -0.04 6.85 6.58 2c4pA1 ASN 135 H 0.10 0.75 -0.09 -0.55 8.53 8.74 2c4pA1 ASN 135 HA -0.33 0.03 0.42 -0.75 4.76 4.13 2c4pA1 ASN 135 HB2 -0.00 0.10 0.05 -0.04 2.88 2.99 2c4pA1 ASN 135 HB3 -0.06 -0.02 0.18 -0.04 2.79 2.85 2c4pA1 ASN 135 HD21 0.16 0.01 0.03 -0.04 7.03 7.19 2c4pA1 ASN 135 HD22 0.06 -0.02 -0.00 -0.04 7.74 7.74 2c4pA1 ARG 136 H -0.14 0.28 -0.82 -0.55 8.46 7.24 2c4pA1 ARG 136 HA -0.11 0.21 0.97 -0.75 4.34 4.66 2c4pA1 ARG 136 HB2 -0.26 0.15 0.18 -0.04 1.90 1.92 2c4pA1 ARG 136 HB3 -0.16 -0.06 0.02 -0.04 1.80 1.56 2c4pA1 ARG 136 HG2 -0.07 0.01 0.00 -0.04 1.67 1.56 2c4pA1 ARG 136 HG3 -0.08 0.14 -0.14 -0.04 1.67 1.56 2c4pA1 ARG 136 HD2 -0.09 -0.02 0.04 -0.04 3.22 3.11 2c4pA1 ARG 136 HD3 -0.09 -0.05 0.01 -0.04 3.22 3.05 2c4pA1 HIS 137 H -0.34 0.39 0.20 -0.55 8.41 8.11 2c4pA1 HIS 137 HA -0.14 0.03 0.40 -0.75 4.63 4.17 2c4pA1 HIS 137 HB2 -0.99 0.10 0.24 -0.04 3.26 2.58 2c4pA1 HIS 137 HB3 -1.54 -0.03 0.03 -0.04 3.20 1.62 2c4pA1 HIS 137 HD2 0.03 -0.01 -0.08 -0.04 6.97 6.87 2c4pA1 HIS 137 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.69 2c4pA1 ALA 138 H -0.22 0.45 -0.06 -0.55 8.40 8.02 2c4pA1 ALA 138 HA -0.02 -0.07 0.36 -0.75 4.34 3.86 2c4pA1 ALA 138 HB3 -0.58 0.04 -0.00 -0.04 1.41 0.82 2c4pA1 ARG 139 H -0.11 0.15 -0.52 -0.55 8.46 7.43 2c4pA1 ARG 139 HA 0.01 0.22 0.53 -0.75 4.34 4.35 2c4pA1 ARG 139 HB2 -0.04 0.05 0.19 -0.04 1.90 2.07 2c4pA1 ARG 139 HB3 -0.01 -0.06 0.08 -0.04 1.80 1.77 2c4pA1 ARG 139 HG2 -0.07 0.21 0.19 -0.04 1.67 1.96 2c4pA1 ARG 139 HG3 -0.12 0.09 0.10 -0.04 1.67 1.70 2c4pA1 ARG 139 HD2 -0.03 -0.06 0.07 -0.04 3.22 3.16 2c4pA1 ARG 139 HD3 -0.05 -0.01 0.12 -0.04 3.22 3.25 2c4pA1 GLU 140 H 0.05 0.68 0.01 -0.55 8.60 8.79 2c4pA1 GLU 140 HA 0.05 0.00 0.38 -0.75 4.29 3.97 2c4pA1 GLU 140 HB2 0.32 0.13 0.16 -0.04 2.09 2.67 2c4pA1 GLU 140 HB3 0.10 -0.07 0.03 -0.04 1.99 2.01 2c4pA1 GLU 140 HG2 0.01 -0.04 0.01 -0.04 2.34 2.28 2c4pA1 GLU 140 HG3 -0.01 0.31 -0.03 -0.04 2.34 2.57 2c4pA1 TRP 141 H 0.49 0.57 -0.21 -0.55 7.97 8.26 2c4pA1 TRP 141 HA 0.06 0.04 0.47 -0.75 4.62 4.43 2c4pA1 TRP 141 HB2 0.24 0.07 0.06 -0.04 3.23 3.55 2c4pA1 TRP 141 HB3 0.41 -0.02 -0.13 -0.04 3.23 3.45 2c4pA1 TRP 141 HD1 -0.01 0.11 -0.01 -0.04 7.22 7.26 2c4pA1 TRP 141 HE1 -0.06 -0.04 -0.05 -0.04 10.20 10.01 2c4pA1 TRP 141 HE3 0.23 -0.02 -0.34 -0.04 7.59 7.42 2c4pA1 TRP 141 HZ2 0.08 -0.03 -0.05 -0.04 7.44 7.41 2c4pA1 TRP 141 HZ3 0.07 0.02 -0.15 -0.04 7.13 7.03 2c4pA1 TRP 141 HH2 0.14 -0.03 -0.05 -0.04 7.19 7.21 2c4pA1 THR 142 H 0.29 0.50 -0.20 -0.55 8.28 8.33 2c4pA1 THR 142 HA 0.33 0.03 0.40 -0.75 4.39 4.39 2c4pA1 THR 142 HB 0.14 0.16 0.24 -0.04 4.32 4.81 2c4pA1 THR 142 HG23 0.13 0.00 -0.25 -0.04 1.22 1.07 2c4pA1 GLN 143 H 0.08 0.54 -0.14 -0.55 8.47 8.40 2c4pA1 GLN 143 HA 0.01 0.11 0.62 -0.75 4.36 4.35 2c4pA1 GLN 143 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.16 2c4pA1 GLN 143 HB3 0.02 0.04 0.04 -0.04 2.02 2.07 2c4pA1 GLN 143 HG2 0.02 0.24 0.07 -0.04 2.40 2.68 2c4pA1 GLN 143 HG3 -0.02 0.06 -0.15 -0.04 2.39 2.24 2c4pA1 GLN 143 HE21 -0.02 -0.06 -0.02 -0.04 6.97 6.83 2c4pA1 GLN 143 HE22 -0.03 0.02 -0.04 -0.04 7.69 7.60 2c4pA1 LYS 144 H -0.04 0.19 -0.54 -0.55 8.42 7.48 2c4pA1 LYS 144 HA -0.19 0.14 0.87 -0.75 4.32 4.38 2c4pA1 LYS 144 HB2 -0.25 0.08 0.08 -0.04 1.87 1.75 2c4pA1 LYS 144 HB3 -0.61 0.01 0.11 -0.04 1.79 1.26 2c4pA1 LYS 144 HG2 -0.50 -0.01 0.19 -0.04 1.46 1.10 2c4pA1 LYS 144 HG3 -0.32 -0.05 0.06 -0.04 1.46 1.11 2c4pA1 LYS 144 HD2 -1.86 0.02 -0.07 -0.04 1.69 -0.26 2c4pA1 LYS 144 HD3 -0.58 -0.05 0.01 -0.04 1.68 1.01 2c4pA1 LYS 144 HE2 -0.45 0.10 -0.07 -0.04 2.99 2.52 2c4pA1 LYS 144 HE3 -0.54 -0.06 -0.05 -0.04 2.99 2.30 2c4pA1 TYR 145 H 0.06 0.18 -0.08 -0.55 8.29 7.90 2c4pA1 TYR 145 HA 0.00 0.15 0.95 -0.75 4.56 4.91 2c4pA1 TYR 145 HB2 0.18 0.24 0.04 -0.04 3.06 3.49 2c4pA1 TYR 145 HB3 0.12 -0.13 0.16 -0.04 2.98 3.09 2c4pA1 TYR 145 HD2 0.04 0.01 0.03 -0.04 7.15 7.19 2c4pA1 TYR 145 HE2 -0.75 -0.05 -0.03 -0.04 6.85 5.98 2c4pA1 ALA 146 H 0.07 0.26 0.11 -0.55 8.40 8.30 2c4pA1 ALA 146 HA -0.01 0.27 1.06 -0.75 4.34 4.92 2c4pA1 ALA 146 HB3 -0.34 -0.02 0.10 -0.04 1.41 1.11 2c4pA1 MET 147 H 0.00 -0.00 -0.15 -0.55 8.47 7.78 2c4pA1 MET 147 HA -0.01 0.25 0.63 -0.75 4.52 4.64 2c4pA1 MET 147 HB2 -0.01 0.07 0.05 -0.04 2.15 2.22 2c4pA1 MET 147 HB3 -0.01 -0.03 0.09 -0.04 2.03 2.04 2c4pA1 MET 147 HG2 0.00 -0.06 0.13 -0.04 2.63 2.66 2c4pA1 MET 147 HG3 -0.01 0.03 0.11 -0.04 2.56 2.65 2c4pA1 MET 147 HE3 0.01 0.01 -0.48 -0.04 2.10 1.60