============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TRP 27 1.040 19.376 16.897 23.479 -99.200 -91.000 TRP6 27 1.020 17.201 17.773 23.757 -99.200 -91.000 TRP 29 1.040 18.743 21.385 18.621 -99.200 -91.000 TRP6 29 1.020 16.758 20.162 18.948 -99.200 -91.000 PHE 39 1.000 40.895 22.119 22.737 -99.200 -91.000 HIS 40 0.900 32.909 21.466 22.082 -99.200 -91.000 PHE 41 1.000 36.032 27.230 18.742 -99.200 -91.000 TRP 51 1.040 22.299 30.520 6.724 -99.200 -91.000 TRP6 51 1.020 23.566 32.522 6.814 -99.200 -91.000 HIS 57 0.900 30.782 33.928 24.561 -99.200 -91.000 PHE 71 1.000 26.277 10.077 23.600 -99.200 -91.000 PHE 89 1.000 26.907 36.211 6.625 -99.200 -91.000 TYR 94 0.840 29.975 40.164 21.386 -99.200 -91.000 PHE 114 1.000 18.476 19.538 8.479 -99.200 -91.000 PHE 130 1.000 9.511 30.312 24.026 -99.200 -91.000 TRP 141 1.040 30.305 16.951 23.662 -99.200 -91.000 TRP6 141 1.020 29.076 17.552 21.730 -99.200 -91.000 TYR 146 0.840 36.194 26.888 38.698 -99.200 -91.000 TYR 171 0.840 20.166 34.644 41.931 -99.200 -91.000 TRP 172 1.040 23.930 37.049 37.197 -99.200 -91.000 TRP6 172 1.020 26.222 36.806 37.554 -99.200 -91.000 TRP 207 1.040 12.454 19.350 22.433 -99.200 -91.000 TRP6 207 1.020 12.561 20.115 24.660 -99.200 -91.000 TRP 215 1.040 26.980 37.044 30.560 -99.200 -91.000 TRP6 215 1.020 26.814 37.737 32.806 -99.200 -91.000 TYR 228 0.840 21.508 29.965 29.356 -99.200 -91.000 TRP 237 1.040 21.662 40.333 12.928 -99.200 -91.000 TRP6 237 1.020 22.841 38.390 13.491 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cgiE1 CYS 1 HA 0.09 -0.05 0.12 -0.75 4.58 3.98 1cgiE1 CYS 1 HB2 0.01 0.00 -0.49 -0.04 2.97 2.45 1cgiE1 CYS 1 HB3 0.07 0.01 -0.05 -0.04 2.97 2.95 1cgiE1 GLY 2 H 0.04 0.40 0.15 -0.55 8.43 8.48 1cgiE1 GLY 2 HA2 0.07 0.01 0.45 -0.51 4.01 4.03 1cgiE1 GLY 2 HA3 0.03 -0.01 0.53 -0.51 4.01 4.05 1cgiE1 VAL 3 H 0.28 0.12 -0.12 -0.55 8.24 7.97 1cgiE1 VAL 3 HA 0.30 0.18 0.73 -0.75 4.13 4.58 1cgiE1 VAL 3 HB 0.11 -0.06 0.03 -0.04 2.12 2.16 1cgiE1 VAL 3 HG13 0.09 0.02 -0.10 -0.04 0.97 0.93 1cgiE1 VAL 3 HG23 0.09 0.10 -0.25 -0.04 0.95 0.84 1cgiE1 PRO 4 HA -0.00 -0.05 0.44 -0.51 4.44 4.32 1cgiE1 PRO 4 HB2 -0.18 0.30 0.10 -0.04 2.28 2.47 1cgiE1 PRO 4 HB3 -0.30 -0.03 0.13 -0.04 2.02 1.78 1cgiE1 PRO 4 HG2 -0.36 0.12 0.17 -0.04 2.03 1.92 1cgiE1 PRO 4 HG3 -0.07 -0.15 0.01 -0.04 2.03 1.78 1cgiE1 PRO 4 HD2 0.19 0.13 0.17 -0.04 3.68 4.13 1cgiE1 PRO 4 HD3 0.54 0.08 -0.00 -0.04 3.65 4.22 1cgiE1 ALA 5 H -0.04 0.21 0.25 -0.55 8.40 8.28 1cgiE1 ALA 5 HA -0.01 0.02 0.37 -0.75 4.34 3.97 1cgiE1 ALA 5 HB3 -0.03 0.05 0.22 -0.04 1.41 1.61 1cgiE1 ILE 6 H -0.12 0.17 -0.11 -0.55 8.25 7.64 1cgiE1 ILE 6 HA -0.11 0.01 0.61 -0.75 4.18 3.93 1cgiE1 ILE 6 HB -0.20 0.18 -0.24 -0.04 1.89 1.58 1cgiE1 ILE 6 HG12 -0.12 -0.01 -0.07 -0.04 1.49 1.25 1cgiE1 ILE 6 HG13 -0.09 -0.04 -0.21 -0.04 1.21 0.83 1cgiE1 ILE 6 HG23 -0.21 0.03 -0.28 -0.04 0.93 0.43 1cgiE1 ILE 6 HD13 -0.11 0.04 -0.14 -0.04 0.88 0.63 1cgiE1 GLN 7 H -0.12 0.10 0.09 -0.55 8.47 7.99 1cgiE1 GLN 7 HA -0.15 0.24 0.74 -0.75 4.36 4.42 1cgiE1 GLN 7 HB2 -0.07 -0.07 0.13 -0.04 2.15 2.10 1cgiE1 GLN 7 HB3 -0.06 0.05 -0.08 -0.04 2.02 1.88 1cgiE1 GLN 7 HG2 -0.03 0.15 -0.06 -0.04 2.40 2.42 1cgiE1 GLN 7 HG3 -0.02 -0.03 -0.01 -0.04 2.39 2.29 1cgiE1 GLN 7 HE21 0.02 -0.06 0.00 -0.04 6.97 6.89 1cgiE1 GLN 7 HE22 0.01 0.00 -0.00 -0.04 7.69 7.65 1cgiE1 PRO 8 HA -0.35 -0.03 0.42 -0.51 4.44 3.96 1cgiE1 PRO 8 HB2 -0.31 -0.06 -0.06 -0.04 2.28 1.82 1cgiE1 PRO 8 HB3 -1.34 0.06 0.03 -0.04 2.02 0.74 1cgiE1 PRO 8 HG2 -0.05 -0.03 0.05 -0.04 2.03 1.96 1cgiE1 PRO 8 HG3 -0.89 0.09 0.09 -0.04 2.03 1.28 1cgiE1 PRO 8 HD2 -0.09 0.07 0.25 -0.04 3.68 3.86 1cgiE1 PRO 8 HD3 -0.39 0.42 0.37 -0.04 3.65 4.01 1cgiE1 VAL 9 H -0.10 0.13 0.03 -0.55 8.24 7.75 1cgiE1 VAL 9 HA 0.00 0.19 0.77 -0.75 4.13 4.34 1cgiE1 VAL 9 HB -0.04 -0.04 0.17 -0.04 2.12 2.17 1cgiE1 VAL 9 HG13 -0.00 -0.01 -0.11 -0.04 0.97 0.80 1cgiE1 VAL 9 HG23 -0.06 0.05 -0.18 -0.04 0.95 0.72 1cgiE1 LEU 10 H 0.08 0.26 -0.06 -0.55 8.37 8.10 1cgiE1 LEU 10 HA 0.08 0.06 0.60 -0.75 4.35 4.34 1cgiE1 LEU 10 HB2 0.16 0.02 0.08 -0.04 1.64 1.86 1cgiE1 LEU 10 HB3 0.12 0.02 0.00 -0.04 1.64 1.75 1cgiE1 LEU 10 HG 0.16 0.04 -0.12 -0.04 1.64 1.68 1cgiE1 LEU 10 HD13 0.17 -0.01 -0.17 -0.04 0.93 0.87 1cgiE1 LEU 10 HD23 0.35 0.01 -0.12 -0.04 0.89 1.08 1cgiE1 SER 11 H 0.04 0.21 0.14 -0.55 8.46 8.30 1cgiE1 SER 11 HA 0.03 0.25 0.79 -0.75 4.49 4.80 1cgiE1 SER 11 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1cgiE1 SER 11 HB3 0.02 0.13 0.01 -0.04 3.93 4.04 1cgiE1 GLY 12 H 0.02 0.23 0.12 -0.55 8.43 8.26 1cgiE1 GLY 12 HA2 0.02 0.11 0.29 -0.51 4.01 3.92 1cgiE1 GLY 12 HA3 0.02 0.10 0.31 -0.51 4.01 3.93 1cgiE1 LEU 13 H 0.02 0.00 -0.78 -0.55 8.37 7.07 1cgiE1 LEU 13 HA 0.01 0.15 0.59 -0.75 4.35 4.34 1cgiE1 LEU 13 HB2 0.01 -0.04 -0.03 -0.04 1.64 1.54 1cgiE1 LEU 13 HB3 0.01 0.16 0.01 -0.04 1.64 1.78 1cgiE1 LEU 13 HG 0.01 -0.11 -0.05 -0.04 1.64 1.45 1cgiE1 LEU 13 HD13 0.01 0.02 0.00 -0.04 0.93 0.92 1cgiE1 LEU 13 HD23 0.01 0.02 -0.07 -0.04 0.89 0.81 1cgiE1 SER 14 H 0.02 0.81 0.06 -0.55 8.46 8.81 1cgiE1 SER 14 HA 0.01 0.12 0.48 -0.75 4.49 4.34 1cgiE1 SER 14 HB2 0.02 -0.03 -0.06 -0.04 3.95 3.84 1cgiE1 SER 14 HB3 0.04 -0.11 0.13 -0.04 3.93 3.95 1cgiE1 ARG 15 H 0.02 0.10 -0.77 -0.55 8.46 7.26 1cgiE1 ARG 15 HA 0.01 0.26 0.84 -0.75 4.34 4.69 1cgiE1 ARG 15 HB2 0.02 0.15 0.01 -0.04 1.90 2.03 1cgiE1 ARG 15 HB3 0.02 0.02 0.04 -0.04 1.80 1.84 1cgiE1 ARG 15 HG2 0.03 0.06 -0.13 -0.04 1.67 1.59 1cgiE1 ARG 15 HG3 0.03 -0.08 -0.23 -0.04 1.67 1.34 1cgiE1 ARG 15 HD2 0.03 -0.03 -0.04 -0.04 3.22 3.13 1cgiE1 ARG 15 HD3 0.02 0.03 -0.04 -0.04 3.22 3.19 1cgiE1 ILE 16 H 0.01 0.27 -0.18 -0.55 8.25 7.80 1cgiE1 ILE 16 HA 0.01 0.13 0.84 -0.75 4.18 4.41 1cgiE1 ILE 16 HB 0.01 -0.08 0.11 -0.04 1.89 1.90 1cgiE1 ILE 16 HG12 0.01 0.09 0.07 -0.04 1.49 1.61 1cgiE1 ILE 16 HG13 0.01 0.01 -0.10 -0.04 1.21 1.09 1cgiE1 ILE 16 HG23 0.01 0.01 -0.17 -0.04 0.93 0.74 1cgiE1 ILE 16 HD13 0.01 0.02 0.01 -0.04 0.88 0.88 1cgiE1 VAL 17 H 0.01 0.06 0.21 -0.55 8.24 7.96 1cgiE1 VAL 17 HA 0.01 0.01 0.49 -0.75 4.13 3.88 1cgiE1 VAL 17 HB 0.01 -0.02 0.17 -0.04 2.12 2.24 1cgiE1 VAL 17 HG13 0.02 -0.00 -0.02 -0.04 0.97 0.92 1cgiE1 VAL 17 HG23 0.01 -0.02 0.14 -0.04 0.95 1.04 1cgiE1 ASN 18 H 0.01 0.06 0.11 -0.55 8.53 8.16 1cgiE1 ASN 18 HA -0.00 -0.21 0.42 -0.75 4.76 4.21 1cgiE1 ASN 18 HB2 0.02 -0.04 0.06 -0.04 2.88 2.87 1cgiE1 ASN 18 HB3 0.01 0.01 0.23 -0.04 2.79 2.99 1cgiE1 ASN 18 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 1cgiE1 ASN 18 HD22 0.03 0.24 0.01 -0.04 7.74 7.98 1cgiE1 GLY 19 H -0.01 -0.08 -0.05 -0.55 8.43 7.75 1cgiE1 GLY 19 HA2 -0.01 0.02 0.35 -0.51 4.01 3.86 1cgiE1 GLY 19 HA3 -0.02 0.01 0.35 -0.51 4.01 3.84 1cgiE1 GLU 20 H -0.02 0.60 0.40 -0.55 8.60 9.04 1cgiE1 GLU 20 HA -0.00 0.25 0.92 -0.75 4.29 4.71 1cgiE1 GLU 20 HB2 0.02 -0.03 0.17 -0.04 2.09 2.21 1cgiE1 GLU 20 HB3 0.01 0.05 -0.19 -0.04 1.99 1.82 1cgiE1 GLU 20 HG2 0.02 -0.02 -0.04 -0.04 2.34 2.25 1cgiE1 GLU 20 HG3 0.03 0.03 -0.13 -0.04 2.34 2.22 1cgiE1 GLU 21 H 0.02 0.16 0.21 -0.55 8.60 8.45 1cgiE1 GLU 21 HA 0.00 0.28 0.86 -0.75 4.29 4.67 1cgiE1 GLU 21 HB2 0.03 -0.04 0.14 -0.04 2.09 2.17 1cgiE1 GLU 21 HB3 0.08 -0.03 0.05 -0.04 1.99 2.06 1cgiE1 GLU 21 HG2 0.30 0.12 -0.04 -0.04 2.34 2.67 1cgiE1 GLU 21 HG3 -0.03 0.04 -0.04 -0.04 2.34 2.26 1cgiE1 ALA 22 H 0.11 0.48 0.14 -0.55 8.40 8.57 1cgiE1 ALA 22 HA 0.06 0.02 0.36 -0.75 4.34 4.03 1cgiE1 ALA 22 HB3 0.15 0.01 -0.15 -0.04 1.41 1.38 1cgiE1 VAL 23 H -0.12 0.05 0.09 -0.55 8.24 7.71 1cgiE1 VAL 23 HA -0.24 0.15 0.57 -0.75 4.13 3.85 1cgiE1 VAL 23 HB -0.26 -0.07 0.01 -0.04 2.12 1.76 1cgiE1 VAL 23 HG13 -0.20 0.06 -0.02 -0.04 0.97 0.76 1cgiE1 VAL 23 HG23 -0.12 0.01 0.05 -0.04 0.95 0.85 1cgiE1 PRO 24 HA -0.74 -0.02 0.44 -0.51 4.44 3.60 1cgiE1 PRO 24 HB2 -0.41 0.04 0.03 -0.04 2.28 1.90 1cgiE1 PRO 24 HB3 -0.92 -0.05 0.08 -0.04 2.02 1.10 1cgiE1 PRO 24 HG2 -0.44 0.03 0.08 -0.04 2.03 1.66 1cgiE1 PRO 24 HG3 -1.65 0.05 0.08 -0.04 2.03 0.46 1cgiE1 PRO 24 HD2 -0.37 0.09 0.19 -0.04 3.68 3.55 1cgiE1 PRO 24 HD3 -0.51 0.28 0.30 -0.04 3.65 3.67 1cgiE1 GLY 25 H -0.17 0.14 0.09 -0.55 8.43 7.94 1cgiE1 GLY 25 HA2 -0.14 0.07 0.27 -0.51 4.01 3.69 1cgiE1 GLY 25 HA3 -0.17 0.09 0.39 -0.51 4.01 3.81 1cgiE1 SER 26 H -0.39 0.35 -0.33 -0.55 8.46 7.55 1cgiE1 SER 26 HA -0.48 0.25 0.43 -0.75 4.49 3.93 1cgiE1 SER 26 HB2 -1.46 -0.06 -0.10 -0.04 3.95 2.29 1cgiE1 SER 26 HB3 -0.62 0.05 -0.41 -0.04 3.93 2.91 1cgiE1 TRP 27 H -0.41 0.09 -0.38 -0.55 7.97 6.73 1cgiE1 TRP 27 HA -1.51 0.16 0.60 -0.75 4.62 3.12 1cgiE1 TRP 27 HB2 -0.56 0.01 0.14 -0.04 3.23 2.78 1cgiE1 TRP 27 HB3 -1.00 -0.03 0.07 -0.04 3.23 2.23 1cgiE1 TRP 27 HD1 -0.32 -0.00 -0.12 -0.04 7.22 6.74 1cgiE1 TRP 27 HE1 -0.25 -0.04 -0.13 -0.04 10.20 9.74 1cgiE1 TRP 27 HE3 -1.10 -0.05 0.02 -0.04 7.59 6.42 1cgiE1 TRP 27 HZ2 -0.31 -0.05 -0.12 -0.04 7.44 6.92 1cgiE1 TRP 27 HZ3 -1.46 -0.03 -0.05 -0.04 7.13 5.55 1cgiE1 TRP 27 HH2 -1.30 -0.01 -0.07 -0.04 7.19 5.78 1cgiE1 PRO 28 HA -0.17 0.27 0.27 -0.51 4.44 4.30 1cgiE1 PRO 28 HB2 -0.11 -0.15 -0.54 -0.04 2.28 1.44 1cgiE1 PRO 28 HB3 -0.15 0.13 -0.43 -0.04 2.02 1.53 1cgiE1 PRO 28 HG2 0.08 -0.04 -0.21 -0.04 2.03 1.82 1cgiE1 PRO 28 HG3 -0.06 0.06 -0.16 -0.04 2.03 1.83 1cgiE1 PRO 28 HD2 -0.82 0.20 -0.17 -0.04 3.68 2.84 1cgiE1 PRO 28 HD3 -0.41 0.31 -0.30 -0.04 3.65 3.20 1cgiE1 TRP 29 H -0.41 0.04 -0.44 -0.55 7.97 6.61 1cgiE1 TRP 29 HA -0.01 0.24 0.72 -0.75 4.62 4.82 1cgiE1 TRP 29 HB2 0.04 0.00 0.24 -0.04 3.23 3.47 1cgiE1 TRP 29 HB3 0.01 -0.02 -0.26 -0.04 3.23 2.92 1cgiE1 TRP 29 HD1 0.02 -0.01 -0.26 -0.04 7.22 6.92 1cgiE1 TRP 29 HE1 -0.11 -0.01 -0.11 -0.04 10.20 9.93 1cgiE1 TRP 29 HE3 0.05 0.05 -0.34 -0.04 7.59 7.31 1cgiE1 TRP 29 HZ2 0.07 -0.01 -0.08 -0.04 7.44 7.38 1cgiE1 TRP 29 HZ3 0.15 -0.00 -0.12 -0.04 7.13 7.11 1cgiE1 TRP 29 HH2 0.11 0.07 -0.03 -0.04 7.19 7.30 1cgiE1 GLN 30 H -0.24 0.46 -0.19 -0.55 8.47 7.95 1cgiE1 GLN 30 HA 0.12 0.07 0.58 -0.75 4.36 4.38 1cgiE1 GLN 30 HB2 -0.19 -0.10 0.14 -0.04 2.15 1.96 1cgiE1 GLN 30 HB3 -0.06 0.07 0.18 -0.04 2.02 2.17 1cgiE1 GLN 30 HG2 -0.31 -0.07 -0.04 -0.04 2.40 1.94 1cgiE1 GLN 30 HG3 0.18 0.03 -0.31 -0.04 2.39 2.25 1cgiE1 GLN 30 HE21 0.11 -0.07 0.13 -0.04 6.97 7.10 1cgiE1 GLN 30 HE22 0.30 0.20 0.07 -0.04 7.69 8.23 1cgiE1 VAL 31 H 0.18 0.70 0.48 -0.55 8.24 9.05 1cgiE1 VAL 31 HA 0.18 0.26 1.04 -0.75 4.13 4.85 1cgiE1 VAL 31 HB 0.08 0.02 -0.04 -0.04 2.12 2.14 1cgiE1 VAL 31 HG13 0.11 -0.00 -0.28 -0.04 0.97 0.76 1cgiE1 VAL 31 HG23 0.10 -0.02 -0.48 -0.04 0.95 0.51 1cgiE1 SER 32 H 0.07 0.43 0.26 -0.55 8.46 8.68 1cgiE1 SER 32 HA 0.14 0.23 0.98 -0.75 4.49 5.09 1cgiE1 SER 32 HB2 -0.46 -0.00 0.02 -0.04 3.95 3.46 1cgiE1 SER 32 HB3 -0.19 -0.04 0.13 -0.04 3.93 3.79 1cgiE1 LEU 33 H -0.37 0.70 0.21 -0.55 8.37 8.36 1cgiE1 LEU 33 HA -0.25 0.18 0.59 -0.75 4.35 4.13 1cgiE1 LEU 33 HB2 -0.97 -0.12 0.02 -0.04 1.64 0.53 1cgiE1 LEU 33 HB3 -0.58 -0.00 -0.05 -0.04 1.64 0.96 1cgiE1 LEU 33 HG -0.14 0.17 -0.46 -0.04 1.64 1.17 1cgiE1 LEU 33 HD13 0.01 -0.02 -0.18 -0.04 0.93 0.70 1cgiE1 LEU 33 HD23 -0.06 -0.07 -0.59 -0.04 0.89 0.13 1cgiE1 GLN 34 H -0.17 0.57 0.35 -0.55 8.47 8.68 1cgiE1 GLN 34 HA -0.12 0.33 0.74 -0.75 4.36 4.56 1cgiE1 GLN 34 HB2 -0.05 0.09 -0.08 -0.04 2.15 2.07 1cgiE1 GLN 34 HB3 -0.01 -0.20 -0.14 -0.04 2.02 1.63 1cgiE1 GLN 34 HG2 -0.19 0.04 -0.43 -0.04 2.40 1.77 1cgiE1 GLN 34 HG3 -0.18 0.05 -0.69 -0.04 2.39 1.53 1cgiE1 GLN 34 HE21 -0.11 0.04 -0.14 -0.04 6.97 6.72 1cgiE1 GLN 34 HE22 -0.06 -0.06 -0.19 -0.04 7.69 7.34 1cgiE1 ASP 35 H 0.23 0.20 0.21 -0.55 8.40 8.50 1cgiE1 ASP 35 HA 0.19 0.12 0.45 -0.75 4.63 4.64 1cgiE1 ASP 35 HB2 0.23 -0.43 0.17 -0.04 2.71 2.64 1cgiE1 ASP 35 HB3 0.11 -0.31 -0.32 -0.04 2.70 2.14 1cgiE1 LYS 36 H 0.05 0.16 0.17 -0.55 8.42 8.25 1cgiE1 LYS 36 HA 0.03 0.23 0.36 -0.75 4.32 4.18 1cgiE1 LYS 36 HB2 0.02 0.06 0.12 -0.04 1.87 2.03 1cgiE1 LYS 36 HB3 0.02 0.07 0.15 -0.04 1.79 1.99 1cgiE1 LYS 36 HG2 0.02 -0.15 0.08 -0.04 1.46 1.37 1cgiE1 LYS 36 HG3 0.02 0.06 -0.33 -0.04 1.46 1.17 1cgiE1 LYS 36 HD2 0.00 0.01 0.03 -0.04 1.69 1.69 1cgiE1 LYS 36 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.62 1cgiE1 LYS 36 HE2 0.01 0.03 -0.04 -0.04 2.99 2.94 1cgiE1 LYS 36 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 1cgiE1 THR 37 H 0.06 -0.09 -0.12 -0.55 8.28 7.58 1cgiE1 THR 37 HA 0.04 0.14 0.29 -0.75 4.39 4.11 1cgiE1 THR 37 HB 0.11 -0.08 -0.07 -0.04 4.32 4.24 1cgiE1 THR 37 HG23 0.06 0.03 -0.12 -0.04 1.22 1.15 1cgiE1 GLY 38 H 0.08 0.14 -0.68 -0.55 8.43 7.42 1cgiE1 GLY 38 HA2 0.01 0.06 0.14 -0.51 4.01 3.71 1cgiE1 GLY 38 HA3 0.02 0.16 0.49 -0.51 4.01 4.18 1cgiE1 PHE 39 H 0.20 -0.15 -0.02 -0.55 8.34 7.82 1cgiE1 PHE 39 HA 0.01 0.24 0.89 -0.75 4.62 5.01 1cgiE1 PHE 39 HB2 0.03 0.04 -0.21 -0.04 3.15 2.96 1cgiE1 PHE 39 HB3 0.08 -0.14 0.06 -0.04 3.06 3.02 1cgiE1 PHE 39 HD2 0.08 -0.03 -0.21 -0.04 7.28 7.08 1cgiE1 PHE 39 HE2 0.06 -0.01 -0.04 -0.04 7.38 7.36 1cgiE1 PHE 39 HZ 0.05 -0.03 -0.02 -0.04 7.32 7.27 1cgiE1 HIS 40 H -0.38 0.21 0.08 -0.55 8.41 7.77 1cgiE1 HIS 40 HA -0.29 0.38 0.69 -0.75 4.63 4.65 1cgiE1 HIS 40 HB2 -0.43 0.00 0.07 -0.04 3.26 2.86 1cgiE1 HIS 40 HB3 -0.42 -0.00 0.16 -0.04 3.20 2.90 1cgiE1 HIS 40 HD2 -0.08 -0.05 -0.21 -0.04 6.97 6.58 1cgiE1 HIS 40 HE1 0.20 -0.05 -0.00 -0.04 7.75 7.85 1cgiE1 PHE 41 H -0.84 0.35 0.30 -0.55 8.34 7.60 1cgiE1 PHE 41 HA 0.05 0.14 0.85 -0.75 4.62 4.91 1cgiE1 PHE 41 HB2 0.09 -0.01 0.09 -0.04 3.15 3.27 1cgiE1 PHE 41 HB3 0.20 0.01 -0.14 -0.04 3.06 3.08 1cgiE1 PHE 41 HD2 0.04 0.02 -0.25 -0.04 7.28 7.04 1cgiE1 PHE 41 HE2 -0.01 -0.03 -0.36 -0.04 7.38 6.94 1cgiE1 PHE 41 HZ -0.01 -0.09 -0.17 -0.04 7.32 7.01 1cgiE1 CYS 42 H -1.02 0.21 0.28 -0.55 8.50 7.41 1cgiE1 CYS 42 HA -0.06 0.02 0.28 -0.75 4.58 4.07 1cgiE1 CYS 42 HB2 -0.21 -0.13 -0.12 -0.04 2.97 2.47 1cgiE1 CYS 42 HB3 -0.04 0.16 0.21 -0.04 2.97 3.26 1cgiE1 GLY 43 H 0.03 0.72 0.28 -0.55 8.43 8.91 1cgiE1 GLY 43 HA2 0.13 0.16 1.12 -0.51 4.01 4.91 1cgiE1 GLY 43 HA3 0.18 -0.02 0.43 -0.51 4.01 4.08 1cgiE1 GLY 44 H 0.13 0.65 0.40 -0.55 8.43 9.07 1cgiE1 GLY 44 HA2 0.09 0.32 0.51 -0.51 4.01 4.41 1cgiE1 GLY 44 HA3 0.09 -0.06 0.27 -0.51 4.01 3.80 1cgiE1 SER 45 H 0.13 0.61 0.40 -0.55 8.46 9.06 1cgiE1 SER 45 HA 0.28 0.50 0.93 -0.75 4.49 5.45 1cgiE1 SER 45 HB2 0.10 -0.06 -0.01 -0.04 3.95 3.94 1cgiE1 SER 45 HB3 0.30 -0.03 0.03 -0.04 3.93 4.20 1cgiE1 LEU 46 H 0.28 0.69 0.41 -0.55 8.37 9.20 1cgiE1 LEU 46 HA 0.19 0.13 0.92 -0.75 4.35 4.83 1cgiE1 LEU 46 HB2 0.20 0.05 0.32 -0.04 1.64 2.17 1cgiE1 LEU 46 HB3 0.23 0.08 -0.02 -0.04 1.64 1.89 1cgiE1 LEU 46 HG 0.16 -0.02 -0.08 -0.04 1.64 1.65 1cgiE1 LEU 46 HD13 0.11 0.02 -0.03 -0.04 0.93 0.99 1cgiE1 LEU 46 HD23 0.20 0.03 -0.10 -0.04 0.89 0.98 1cgiE1 ILE 47 H 0.19 0.36 0.27 -0.55 8.25 8.52 1cgiE1 ILE 47 HA 0.09 0.17 0.92 -0.75 4.18 4.60 1cgiE1 ILE 47 HB 0.03 0.03 0.08 -0.04 1.89 1.99 1cgiE1 ILE 47 HG12 0.11 -0.01 -0.11 -0.04 1.49 1.44 1cgiE1 ILE 47 HG13 0.15 -0.00 -0.08 -0.04 1.21 1.24 1cgiE1 ILE 47 HG23 0.01 0.02 -0.09 -0.04 0.93 0.82 1cgiE1 ILE 47 HD13 -0.09 -0.00 -0.10 -0.04 0.88 0.65 1cgiE1 ASN 48 H 0.26 0.36 0.22 -0.55 8.53 8.82 1cgiE1 ASN 48 HA 0.20 0.25 0.71 -0.75 4.76 5.17 1cgiE1 ASN 48 HB2 0.27 -0.49 -0.04 -0.04 2.88 2.58 1cgiE1 ASN 48 HB3 0.14 -0.12 0.26 -0.04 2.79 3.03 1cgiE1 ASN 48 HD21 0.02 0.06 -0.03 -0.04 7.03 7.05 1cgiE1 ASN 48 HD22 0.08 0.05 0.11 -0.04 7.74 7.94 1cgiE1 GLU 49 H -0.01 0.21 0.17 -0.55 8.60 8.42 1cgiE1 GLU 49 HA 0.25 0.19 0.47 -0.75 4.29 4.44 1cgiE1 GLU 49 HB2 -0.14 -0.02 0.06 -0.04 2.09 1.94 1cgiE1 GLU 49 HB3 -0.15 0.45 0.29 -0.04 1.99 2.53 1cgiE1 GLU 49 HG2 -0.51 0.03 0.07 -0.04 2.34 1.89 1cgiE1 GLU 49 HG3 -1.98 -0.02 0.02 -0.04 2.34 0.32 1cgiE1 ASN 50 H 0.16 -0.12 -0.20 -0.55 8.53 7.83 1cgiE1 ASN 50 HA -0.01 0.26 1.05 -0.75 4.76 5.30 1cgiE1 ASN 50 HB2 0.17 -0.01 -0.11 -0.04 2.88 2.89 1cgiE1 ASN 50 HB3 -0.28 0.06 -0.02 -0.04 2.79 2.52 1cgiE1 ASN 50 HD21 0.06 0.05 -0.01 -0.04 7.03 7.09 1cgiE1 ASN 50 HD22 0.24 0.01 0.01 -0.04 7.74 7.95 1cgiE1 TRP 51 H 0.35 -0.07 0.04 -0.55 7.97 7.75 1cgiE1 TRP 51 HA 0.05 0.45 1.19 -0.75 4.62 5.57 1cgiE1 TRP 51 HB2 0.01 -0.11 0.02 -0.04 3.23 3.11 1cgiE1 TRP 51 HB3 0.01 0.06 0.07 -0.04 3.23 3.34 1cgiE1 TRP 51 HD1 -0.02 -0.15 -0.07 -0.04 7.22 6.94 1cgiE1 TRP 51 HE1 -0.08 0.11 -0.01 -0.04 10.20 10.18 1cgiE1 TRP 51 HE3 0.00 0.00 -0.29 -0.04 7.59 7.26 1cgiE1 TRP 51 HZ2 -0.23 -0.02 -0.00 -0.04 7.44 7.14 1cgiE1 TRP 51 HZ3 -0.28 -0.02 -0.27 -0.04 7.13 6.52 1cgiE1 TRP 51 HH2 -1.26 0.05 -0.12 -0.04 7.19 5.81 1cgiE1 VAL 52 H 0.33 0.62 0.37 -0.55 8.24 9.02 1cgiE1 VAL 52 HA 0.20 0.20 1.08 -0.75 4.13 4.85 1cgiE1 VAL 52 HB 0.14 -0.07 -0.03 -0.04 2.12 2.12 1cgiE1 VAL 52 HG13 0.12 0.02 -0.30 -0.04 0.97 0.78 1cgiE1 VAL 52 HG23 0.12 0.01 -0.29 -0.04 0.95 0.75 1cgiE1 VAL 53 H 0.15 0.91 0.44 -0.55 8.24 9.19 1cgiE1 VAL 53 HA 0.18 0.18 1.05 -0.75 4.13 4.79 1cgiE1 VAL 53 HB 0.10 -0.06 0.03 -0.04 2.12 2.15 1cgiE1 VAL 53 HG13 0.08 0.05 0.03 -0.04 0.97 1.08 1cgiE1 VAL 53 HG23 0.14 0.01 0.02 -0.04 0.95 1.07 1cgiE1 THR 54 H 0.14 0.64 0.39 -0.55 8.28 8.89 1cgiE1 THR 54 HA 0.06 0.28 0.70 -0.75 4.39 4.68 1cgiE1 THR 54 HB 0.08 0.01 -0.16 -0.04 4.32 4.20 1cgiE1 THR 54 HG23 0.07 0.01 -0.18 -0.04 1.22 1.08 1cgiE1 ALA 55 H -0.03 0.22 0.25 -0.55 8.40 8.30 1cgiE1 ALA 55 HA -0.04 0.37 0.73 -0.75 4.34 4.65 1cgiE1 ALA 55 HB3 -0.26 0.01 0.11 -0.04 1.41 1.23 1cgiE1 ALA 56 H -0.18 0.22 -0.23 -0.55 8.40 7.66 1cgiE1 ALA 56 HA -0.20 0.11 0.33 -0.75 4.34 3.83 1cgiE1 ALA 56 HB3 -0.62 0.07 -0.10 -0.04 1.41 0.72 1cgiE1 HIS 57 H -0.33 0.10 -0.25 -0.55 8.41 7.38 1cgiE1 HIS 57 HA -0.03 0.16 0.50 -0.75 4.63 4.51 1cgiE1 HIS 57 HB2 0.14 0.07 0.06 -0.04 3.26 3.49 1cgiE1 HIS 57 HB3 0.20 -0.05 -0.00 -0.04 3.20 3.30 1cgiE1 HIS 57 HD2 0.07 0.04 -0.46 -0.04 6.97 6.57 1cgiE1 HIS 57 HE1 0.08 0.09 0.19 -0.04 7.75 8.07 1cgiE1 CYS 58 H -0.26 0.09 -0.54 -0.55 8.50 7.24 1cgiE1 CYS 58 HA 0.11 0.16 0.49 -0.75 4.58 4.59 1cgiE1 CYS 58 HB2 -0.06 0.24 0.07 -0.04 2.97 3.17 1cgiE1 CYS 58 HB3 0.22 -0.01 -0.12 -0.04 2.97 3.02 1cgiE1 GLY 59 H -0.05 0.08 -0.38 -0.55 8.43 7.54 1cgiE1 GLY 59 HA2 -0.04 0.05 0.17 -0.51 4.01 3.67 1cgiE1 GLY 59 HA3 -0.06 0.08 0.27 -0.51 4.01 3.79 1cgiE1 VAL 60 H 0.04 0.01 -0.12 -0.55 8.24 7.63 1cgiE1 VAL 60 HA 0.11 0.10 0.43 -0.75 4.13 4.01 1cgiE1 VAL 60 HB 0.10 -0.06 -0.07 -0.04 2.12 2.04 1cgiE1 VAL 60 HG13 0.15 0.02 -0.21 -0.04 0.97 0.89 1cgiE1 VAL 60 HG23 0.26 0.00 -0.18 -0.04 0.95 0.99 1cgiE1 THR 61 H 0.05 0.15 0.16 -0.55 8.28 8.09 1cgiE1 THR 61 HA -0.00 0.22 0.79 -0.75 4.39 4.64 1cgiE1 THR 61 HB -0.01 -0.16 0.08 -0.04 4.32 4.19 1cgiE1 THR 61 HG23 -0.03 0.05 -0.03 -0.04 1.22 1.17 1cgiE1 THR 62 H -0.01 0.20 0.11 -0.55 8.28 8.03 1cgiE1 THR 62 HA -0.00 0.08 0.26 -0.75 4.39 3.97 1cgiE1 THR 62 HB -0.02 0.18 0.05 -0.04 4.32 4.48 1cgiE1 THR 62 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.98 1cgiE1 SER 63 H 0.00 -0.09 -0.43 -0.55 8.46 7.39 1cgiE1 SER 63 HA 0.01 0.10 0.43 -0.75 4.49 4.27 1cgiE1 SER 63 HB2 -0.00 -0.08 0.05 -0.04 3.95 3.87 1cgiE1 SER 63 HB3 0.01 -0.01 -0.10 -0.04 3.93 3.79 1cgiE1 ASP 64 H 0.05 0.37 -0.36 -0.55 8.40 7.91 1cgiE1 ASP 64 HA 0.11 0.06 0.64 -0.75 4.63 4.68 1cgiE1 ASP 64 HB2 0.15 0.08 0.08 -0.04 2.71 2.98 1cgiE1 ASP 64 HB3 0.26 0.13 0.12 -0.04 2.70 3.17 1cgiE1 VAL 65 H 0.07 0.64 0.26 -0.55 8.24 8.65 1cgiE1 VAL 65 HA 0.02 0.19 0.76 -0.75 4.13 4.34 1cgiE1 VAL 65 HB 0.00 -0.06 -0.08 -0.04 2.12 1.94 1cgiE1 VAL 65 HG13 -0.00 0.02 -0.30 -0.04 0.97 0.65 1cgiE1 VAL 65 HG23 0.02 0.01 -0.21 -0.04 0.95 0.74 1cgiE1 VAL 66 H 0.01 0.58 0.17 -0.55 8.24 8.45 1cgiE1 VAL 66 HA -0.02 0.14 0.59 -0.75 4.13 4.08 1cgiE1 VAL 66 HB 0.03 0.02 0.05 -0.04 2.12 2.18 1cgiE1 VAL 66 HG13 0.06 -0.02 -0.29 -0.04 0.97 0.68 1cgiE1 VAL 66 HG23 0.03 -0.01 -0.27 -0.04 0.95 0.66 1cgiE1 VAL 67 H -0.03 0.64 0.27 -0.55 8.24 8.57 1cgiE1 VAL 67 HA -0.01 0.38 1.09 -0.75 4.13 4.84 1cgiE1 VAL 67 HB -0.10 -0.02 0.10 -0.04 2.12 2.05 1cgiE1 VAL 67 HG13 -0.05 -0.03 -0.30 -0.04 0.97 0.55 1cgiE1 VAL 67 HG23 -0.06 0.01 -0.21 -0.04 0.95 0.64 1cgiE1 ALA 68 H 0.03 1.01 0.43 -0.55 8.40 9.32 1cgiE1 ALA 68 HA 0.07 0.17 0.90 -0.75 4.34 4.73 1cgiE1 ALA 68 HB3 0.07 0.00 0.05 -0.04 1.41 1.49 1cgiE1 GLY 69 H 0.07 0.30 0.24 -0.55 8.43 8.49 1cgiE1 GLY 69 HA2 0.04 0.22 0.33 -0.51 4.01 4.09 1cgiE1 GLY 69 HA3 0.04 0.07 0.47 -0.51 4.01 4.08 1cgiE1 GLU 70 H 0.17 0.18 -0.05 -0.55 8.60 8.35 1cgiE1 GLU 70 HA 0.13 0.20 0.85 -0.75 4.29 4.71 1cgiE1 GLU 70 HB2 -0.01 0.03 -0.20 -0.04 2.09 1.87 1cgiE1 GLU 70 HB3 0.11 0.07 -0.29 -0.04 1.99 1.84 1cgiE1 GLU 70 HG2 0.06 -0.11 -0.51 -0.04 2.34 1.73 1cgiE1 GLU 70 HG3 0.03 -0.01 -0.16 -0.04 2.34 2.15 1cgiE1 PHE 71 H 0.25 0.11 -0.01 -0.55 8.34 8.13 1cgiE1 PHE 71 HA 0.16 0.19 0.90 -0.75 4.62 5.11 1cgiE1 PHE 71 HB2 0.03 -0.01 0.04 -0.04 3.15 3.18 1cgiE1 PHE 71 HB3 0.05 -0.13 0.20 -0.04 3.06 3.14 1cgiE1 PHE 71 HD2 -0.00 -0.01 0.03 -0.04 7.28 7.26 1cgiE1 PHE 71 HE2 -0.04 0.03 -0.08 -0.04 7.38 7.25 1cgiE1 PHE 71 HZ -0.03 0.12 -0.03 -0.04 7.32 7.34 1cgiE1 ASP 72 H 0.22 0.12 0.13 -0.55 8.40 8.32 1cgiE1 ASP 72 HA -0.16 0.19 0.37 -0.75 4.63 4.28 1cgiE1 ASP 72 HB2 -0.02 0.07 0.06 -0.04 2.71 2.78 1cgiE1 ASP 72 HB3 0.04 -0.03 0.14 -0.04 2.70 2.81 1cgiE1 GLN 73 H -0.06 0.93 0.29 -0.55 8.47 9.08 1cgiE1 GLN 73 HA -0.19 0.05 0.36 -0.75 4.36 3.83 1cgiE1 GLN 73 HB2 -0.32 0.05 0.09 -0.04 2.15 1.92 1cgiE1 GLN 73 HB3 -0.34 -0.00 0.07 -0.04 2.02 1.71 1cgiE1 GLN 73 HG2 -0.87 -0.09 -0.06 -0.04 2.40 1.33 1cgiE1 GLN 73 HG3 -1.02 0.23 0.05 -0.04 2.39 1.60 1cgiE1 GLN 73 HE21 -1.00 -0.05 -0.01 -0.04 6.97 5.87 1cgiE1 GLN 73 HE22 -0.73 0.25 0.03 -0.04 7.69 7.19 1cgiE1 GLY 74 H -0.08 -0.03 -0.17 -0.55 8.43 7.60 1cgiE1 GLY 74 HA2 -0.06 0.20 0.46 -0.51 4.01 4.10 1cgiE1 GLY 74 HA3 -0.05 -0.03 0.27 -0.51 4.01 3.69 1cgiE1 SER 75 H -0.04 0.10 -0.81 -0.55 8.46 7.17 1cgiE1 SER 75 HA 0.00 0.07 0.32 -0.75 4.49 4.13 1cgiE1 SER 75 HB2 0.02 0.10 0.10 -0.04 3.95 4.13 1cgiE1 SER 75 HB3 -0.00 0.14 0.11 -0.04 3.93 4.14 1cgiE1 SER 76 H 0.00 -0.66 0.26 -0.55 8.46 7.51 1cgiE1 SER 76 HA -0.01 0.08 0.31 -0.75 4.49 4.11 1cgiE1 SER 76 HB2 -0.01 0.13 -0.38 -0.04 3.95 3.65 1cgiE1 SER 76 HB3 -0.00 -0.05 0.02 -0.04 3.93 3.86 1cgiE1 SER 77 H 0.01 -0.48 0.21 -0.55 8.46 7.65 1cgiE1 SER 77 HA 0.01 0.35 1.06 -0.75 4.49 5.16 1cgiE1 SER 77 HB2 0.01 -0.01 0.21 -0.04 3.95 4.13 1cgiE1 SER 77 HB3 0.01 0.07 0.11 -0.04 3.93 4.08 1cgiE1 GLU 78 H 0.01 0.15 0.04 -0.55 8.60 8.25 1cgiE1 GLU 78 HA 0.03 0.21 0.90 -0.75 4.29 4.68 1cgiE1 GLU 78 HB2 0.03 -0.03 0.03 -0.04 2.09 2.08 1cgiE1 GLU 78 HB3 0.04 0.17 -0.09 -0.04 1.99 2.07 1cgiE1 GLU 78 HG2 0.08 0.08 0.06 -0.04 2.34 2.52 1cgiE1 GLU 78 HG3 0.06 0.03 -0.05 -0.04 2.34 2.35 1cgiE1 LYS 79 H 0.02 0.17 0.10 -0.55 8.42 8.16 1cgiE1 LYS 79 HA 0.01 0.12 0.69 -0.75 4.32 4.39 1cgiE1 LYS 79 HB2 0.01 -0.04 0.18 -0.04 1.87 1.99 1cgiE1 LYS 79 HB3 0.02 0.01 0.17 -0.04 1.79 1.94 1cgiE1 LYS 79 HG2 0.01 0.00 0.01 -0.04 1.46 1.44 1cgiE1 LYS 79 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 1cgiE1 LYS 79 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 1cgiE1 LYS 79 HD3 0.01 -0.02 0.01 -0.04 1.68 1.63 1cgiE1 LYS 79 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 1cgiE1 LYS 79 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 1cgiE1 ILE 80 H 0.01 0.29 0.11 -0.55 8.25 8.11 1cgiE1 ILE 80 HA 0.03 0.26 0.96 -0.75 4.18 4.68 1cgiE1 ILE 80 HB 0.01 0.09 -0.14 -0.04 1.89 1.80 1cgiE1 ILE 80 HG12 -0.00 -0.01 -0.14 -0.04 1.49 1.30 1cgiE1 ILE 80 HG13 0.00 -0.02 0.02 -0.04 1.21 1.17 1cgiE1 ILE 80 HG23 0.02 -0.04 -0.52 -0.04 0.93 0.35 1cgiE1 ILE 80 HD13 -0.02 -0.01 -0.24 -0.04 0.88 0.57 1cgiE1 GLN 81 H 0.03 0.92 0.28 -0.55 8.47 9.15 1cgiE1 GLN 81 HA 0.02 0.09 0.77 -0.75 4.36 4.49 1cgiE1 GLN 81 HB2 0.05 -0.08 0.13 -0.04 2.15 2.20 1cgiE1 GLN 81 HB3 0.04 0.02 -0.03 -0.04 2.02 2.01 1cgiE1 GLN 81 HG2 0.04 0.06 -0.11 -0.04 2.40 2.35 1cgiE1 GLN 81 HG3 0.04 0.02 -0.23 -0.04 2.39 2.18 1cgiE1 GLN 81 HE21 0.09 0.28 0.01 -0.04 6.97 7.31 1cgiE1 GLN 81 HE22 0.05 0.02 -0.09 -0.04 7.69 7.63 1cgiE1 LYS 82 H 0.01 0.23 0.09 -0.55 8.42 8.20 1cgiE1 LYS 82 HA 0.00 0.24 0.86 -0.75 4.32 4.67 1cgiE1 LYS 82 HB2 0.00 -0.02 0.21 -0.04 1.87 2.01 1cgiE1 LYS 82 HB3 -0.00 0.03 -0.00 -0.04 1.79 1.78 1cgiE1 LYS 82 HG2 -0.01 -0.03 -0.28 -0.04 1.46 1.10 1cgiE1 LYS 82 HG3 -0.00 0.03 -0.06 -0.04 1.46 1.38 1cgiE1 LYS 82 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.58 1cgiE1 LYS 82 HD3 -0.02 -0.01 -0.11 -0.04 1.68 1.50 1cgiE1 LYS 82 HE2 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1cgiE1 LYS 82 HE3 -0.00 -0.02 -0.02 -0.04 2.99 2.91 1cgiE1 LEU 83 H 0.02 0.57 0.15 -0.55 8.37 8.55 1cgiE1 LEU 83 HA 0.01 0.03 0.69 -0.75 4.35 4.32 1cgiE1 LEU 83 HB2 0.03 -0.05 0.02 -0.04 1.64 1.60 1cgiE1 LEU 83 HB3 0.02 0.16 0.05 -0.04 1.64 1.82 1cgiE1 LEU 83 HG 0.03 -0.11 -0.27 -0.04 1.64 1.25 1cgiE1 LEU 83 HD13 0.07 -0.01 -0.12 -0.04 0.93 0.83 1cgiE1 LEU 83 HD23 0.03 0.06 -0.24 -0.04 0.89 0.70 1cgiE1 LYS 84 H -0.00 0.01 0.24 -0.55 8.42 8.11 1cgiE1 LYS 84 HA 0.00 0.23 0.62 -0.75 4.32 4.42 1cgiE1 LYS 84 HB2 -0.01 -0.07 0.16 -0.04 1.87 1.90 1cgiE1 LYS 84 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 1cgiE1 LYS 84 HG2 -0.00 0.08 0.07 -0.04 1.46 1.56 1cgiE1 LYS 84 HG3 0.00 0.07 -0.00 -0.04 1.46 1.48 1cgiE1 LYS 84 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 1cgiE1 LYS 84 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1cgiE1 LYS 84 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 1cgiE1 LYS 84 HE3 -0.00 -0.02 -0.01 -0.04 2.99 2.92 1cgiE1 ILE 85 H -0.01 0.42 0.25 -0.55 8.25 8.37 1cgiE1 ILE 85 HA -0.03 0.13 0.83 -0.75 4.18 4.35 1cgiE1 ILE 85 HB 0.00 0.12 0.10 -0.04 1.89 2.07 1cgiE1 ILE 85 HG12 0.03 -0.08 -0.26 -0.04 1.49 1.14 1cgiE1 ILE 85 HG13 0.01 -0.04 -0.30 -0.04 1.21 0.84 1cgiE1 ILE 85 HG23 -0.01 -0.03 -0.37 -0.04 0.93 0.48 1cgiE1 ILE 85 HD13 0.05 0.12 -0.32 -0.04 0.88 0.69 1cgiE1 ALA 86 H -0.08 1.03 0.41 -0.55 8.40 9.21 1cgiE1 ALA 86 HA -0.05 0.19 0.88 -0.75 4.34 4.60 1cgiE1 ALA 86 HB3 -0.08 -0.01 -0.10 -0.04 1.41 1.18 1cgiE1 LYS 87 H -0.09 0.29 0.25 -0.55 8.42 8.32 1cgiE1 LYS 87 HA -0.18 0.03 0.58 -0.75 4.32 3.99 1cgiE1 LYS 87 HB2 -0.09 -0.03 -0.34 -0.04 1.87 1.36 1cgiE1 LYS 87 HB3 -0.30 -0.01 -0.08 -0.04 1.79 1.35 1cgiE1 LYS 87 HG2 -0.21 0.13 0.23 -0.04 1.46 1.56 1cgiE1 LYS 87 HG3 -0.17 -0.01 -0.02 -0.04 1.46 1.22 1cgiE1 LYS 87 HD2 -1.02 -0.02 -0.06 -0.04 1.69 0.55 1cgiE1 LYS 87 HD3 -1.05 0.05 -0.13 -0.04 1.68 0.50 1cgiE1 LYS 87 HE2 -0.20 -0.01 0.06 -0.04 2.99 2.80 1cgiE1 LYS 87 HE3 -0.30 -0.02 0.04 -0.04 2.99 2.67 1cgiE1 VAL 88 H -0.20 0.25 0.14 -0.55 8.24 7.88 1cgiE1 VAL 88 HA 0.10 0.12 0.72 -0.75 4.13 4.32 1cgiE1 VAL 88 HB -0.05 -0.01 0.14 -0.04 2.12 2.16 1cgiE1 VAL 88 HG13 0.06 -0.00 -0.20 -0.04 0.97 0.78 1cgiE1 VAL 88 HG23 0.00 0.04 -0.21 -0.04 0.95 0.74 1cgiE1 PHE 89 H 0.40 1.22 0.29 -0.55 8.34 9.69 1cgiE1 PHE 89 HA 0.18 0.17 0.83 -0.75 4.62 5.05 1cgiE1 PHE 89 HB2 0.24 -0.03 0.16 -0.04 3.15 3.49 1cgiE1 PHE 89 HB3 0.16 -0.01 0.02 -0.04 3.06 3.19 1cgiE1 PHE 89 HD2 0.26 0.03 -0.18 -0.04 7.28 7.34 1cgiE1 PHE 89 HE2 -0.03 0.01 -0.09 -0.04 7.38 7.22 1cgiE1 PHE 89 HZ 0.09 0.00 -0.08 -0.04 7.32 7.30 1cgiE1 LYS 90 H 0.20 0.25 -0.01 -0.55 8.42 8.31 1cgiE1 LYS 90 HA 0.24 -0.01 0.86 -0.75 4.32 4.66 1cgiE1 LYS 90 HB2 0.04 -0.05 0.06 -0.04 1.87 1.87 1cgiE1 LYS 90 HB3 0.07 0.01 0.11 -0.04 1.79 1.95 1cgiE1 LYS 90 HG2 0.02 0.21 -0.24 -0.04 1.46 1.41 1cgiE1 LYS 90 HG3 -0.08 0.00 0.04 -0.04 1.46 1.38 1cgiE1 LYS 90 HD2 -0.38 -0.04 -0.02 -0.04 1.69 1.20 1cgiE1 LYS 90 HD3 -0.15 -0.06 0.04 -0.04 1.68 1.47 1cgiE1 LYS 90 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.92 1cgiE1 LYS 90 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 1cgiE1 ASN 91 H -0.10 0.42 0.35 -0.55 8.53 8.66 1cgiE1 ASN 91 HA -0.28 -0.02 0.40 -0.75 4.76 4.10 1cgiE1 ASN 91 HB2 -0.86 0.15 0.23 -0.04 2.88 2.36 1cgiE1 ASN 91 HB3 -0.27 0.11 0.16 -0.04 2.79 2.75 1cgiE1 ASN 91 HD21 -0.98 -0.01 0.03 -0.04 7.03 6.04 1cgiE1 ASN 91 HD22 -1.51 0.02 0.01 -0.04 7.74 6.23 1cgiE1 SER 92 H -0.02 0.09 0.24 -0.55 8.46 8.22 1cgiE1 SER 92 HA 0.06 0.22 0.67 -0.75 4.49 4.68 1cgiE1 SER 92 HB2 0.06 0.03 0.15 -0.04 3.95 4.15 1cgiE1 SER 92 HB3 0.11 0.05 0.13 -0.04 3.93 4.19 1cgiE1 LYS 93 H -0.10 -0.03 -0.01 -0.55 8.42 7.72 1cgiE1 LYS 93 HA -0.03 0.16 0.53 -0.75 4.32 4.22 1cgiE1 LYS 93 HB2 -0.14 -0.05 0.05 -0.04 1.87 1.69 1cgiE1 LYS 93 HB3 -0.07 -0.01 0.13 -0.04 1.79 1.79 1cgiE1 LYS 93 HG2 -0.03 0.07 0.00 -0.04 1.46 1.46 1cgiE1 LYS 93 HG3 -0.05 -0.05 0.02 -0.04 1.46 1.34 1cgiE1 LYS 93 HD2 -0.01 0.02 0.01 -0.04 1.69 1.67 1cgiE1 LYS 93 HD3 -0.05 -0.02 0.03 -0.04 1.68 1.60 1cgiE1 LYS 93 HE2 -0.01 0.01 0.02 -0.04 2.99 2.97 1cgiE1 LYS 93 HE3 -0.03 -0.04 0.03 -0.04 2.99 2.91 1cgiE1 TYR 94 H 0.06 0.16 -0.61 -0.55 8.29 7.36 1cgiE1 TYR 94 HA -0.08 0.30 0.64 -0.75 4.56 4.67 1cgiE1 TYR 94 HB2 -0.10 0.44 0.23 -0.04 3.06 3.58 1cgiE1 TYR 94 HB3 -0.06 0.12 0.06 -0.04 2.98 3.05 1cgiE1 TYR 94 HD2 -0.01 -0.02 -0.41 -0.04 7.15 6.67 1cgiE1 TYR 94 HE2 0.05 -0.01 -0.19 -0.04 6.85 6.66 1cgiE1 ASN 95 H -0.44 0.83 0.24 -0.55 8.53 8.61 1cgiE1 ASN 95 HA -0.26 0.19 0.89 -0.75 4.76 4.82 1cgiE1 ASN 95 HB2 -0.14 0.19 -0.01 -0.04 2.88 2.88 1cgiE1 ASN 95 HB3 -0.19 -0.16 0.17 -0.04 2.79 2.57 1cgiE1 ASN 95 HD21 -0.09 0.04 0.03 -0.04 7.03 6.96 1cgiE1 ASN 95 HD22 -0.09 0.09 0.02 -0.04 7.74 7.72 1cgiE1 SER 96 H -0.30 0.31 0.06 -0.55 8.46 7.98 1cgiE1 SER 96 HA -0.42 0.13 0.49 -0.75 4.49 3.94 1cgiE1 SER 96 HB2 -0.03 0.07 -0.01 -0.04 3.95 3.94 1cgiE1 SER 96 HB3 0.01 0.08 0.00 -0.04 3.93 3.98 1cgiE1 LEU 97 H -0.19 -0.02 -0.11 -0.55 8.37 7.51 1cgiE1 LEU 97 HA -0.13 0.21 0.66 -0.75 4.35 4.34 1cgiE1 LEU 97 HB2 -0.12 -0.04 0.01 -0.04 1.64 1.44 1cgiE1 LEU 97 HB3 -0.10 0.07 0.01 -0.04 1.64 1.58 1cgiE1 LEU 97 HG -0.09 -0.09 0.04 -0.04 1.64 1.46 1cgiE1 LEU 97 HD13 -0.06 0.02 -0.00 -0.04 0.93 0.84 1cgiE1 LEU 97 HD23 -0.06 0.02 -0.04 -0.04 0.89 0.77 1cgiE1 THR 98 H -0.21 -0.14 -0.16 -0.55 8.28 7.22 1cgiE1 THR 98 HA -0.27 0.21 0.56 -0.75 4.39 4.14 1cgiE1 THR 98 HB -0.17 -0.13 0.06 -0.04 4.32 4.04 1cgiE1 THR 98 HG23 -0.11 0.01 -0.10 -0.04 1.22 0.98 1cgiE1 ILE 99 H -0.32 0.20 -0.08 -0.55 8.25 7.51 1cgiE1 ILE 99 HA -0.22 0.05 0.28 -0.75 4.18 3.53 1cgiE1 ILE 99 HB -0.41 0.18 0.03 -0.04 1.89 1.66 1cgiE1 ILE 99 HG12 -0.35 -0.04 -0.54 -0.04 1.49 0.52 1cgiE1 ILE 99 HG13 -0.54 -0.00 -0.21 -0.04 1.21 0.42 1cgiE1 ILE 99 HG23 0.20 -0.04 0.01 -0.04 0.93 1.05 1cgiE1 ILE 99 HD13 -0.06 0.00 -0.06 -0.04 0.88 0.72 1cgiE1 ASN 100 H -0.23 -0.00 -0.02 -0.55 8.53 7.73 1cgiE1 ASN 100 HA 0.02 0.16 0.73 -0.75 4.76 4.91 1cgiE1 ASN 100 HB2 -0.05 0.09 -0.06 -0.04 2.88 2.82 1cgiE1 ASN 100 HB3 -0.07 0.04 0.05 -0.04 2.79 2.77 1cgiE1 ASN 100 HD21 0.00 -0.23 0.08 -0.04 7.03 6.84 1cgiE1 ASN 100 HD22 -0.02 0.10 0.03 -0.04 7.74 7.81 1cgiE1 ASN 101 H 0.03 0.16 0.17 -0.55 8.53 8.34 1cgiE1 ASN 101 HA -0.03 0.04 0.31 -0.75 4.76 4.32 1cgiE1 ASN 101 HB2 -0.04 0.39 -0.40 -0.04 2.88 2.78 1cgiE1 ASN 101 HB3 -0.10 -0.13 -0.14 -0.04 2.79 2.37 1cgiE1 ASN 101 HD21 -0.04 -0.05 -0.01 -0.04 7.03 6.89 1cgiE1 ASN 101 HD22 -0.06 0.53 -0.03 -0.04 7.74 8.14 1cgiE1 ASP 102 H 0.12 0.15 -0.05 -0.55 8.40 8.06 1cgiE1 ASP 102 HA 0.27 0.12 0.45 -0.75 4.63 4.72 1cgiE1 ASP 102 HB2 0.25 0.24 0.06 -0.04 2.71 3.22 1cgiE1 ASP 102 HB3 0.16 -0.01 0.26 -0.04 2.70 3.06 1cgiE1 ILE 103 H -0.10 0.48 -0.12 -0.55 8.25 7.96 1cgiE1 ILE 103 HA 0.03 0.39 0.89 -0.75 4.18 4.73 1cgiE1 ILE 103 HB -0.02 -0.05 -0.15 -0.04 1.89 1.63 1cgiE1 ILE 103 HG12 0.36 -0.00 -0.09 -0.04 1.49 1.72 1cgiE1 ILE 103 HG13 0.13 0.17 0.11 -0.04 1.21 1.58 1cgiE1 ILE 103 HG23 -0.53 0.00 -0.12 -0.04 0.93 0.24 1cgiE1 ILE 103 HD13 0.19 -0.00 -0.13 -0.04 0.88 0.91 1cgiE1 THR 104 H 0.14 0.61 0.19 -0.55 8.28 8.67 1cgiE1 THR 104 HA 0.33 0.12 0.76 -0.75 4.39 4.84 1cgiE1 THR 104 HB 0.04 -0.04 -0.44 -0.04 4.32 3.84 1cgiE1 THR 104 HG23 0.14 -0.01 -0.40 -0.04 1.22 0.91 1cgiE1 LEU 105 H 0.50 0.79 0.19 -0.55 8.37 9.30 1cgiE1 LEU 105 HA 0.30 0.23 0.96 -0.75 4.35 5.08 1cgiE1 LEU 105 HB2 0.19 0.05 0.16 -0.04 1.64 2.00 1cgiE1 LEU 105 HB3 0.30 0.04 -0.03 -0.04 1.64 1.91 1cgiE1 LEU 105 HG 0.26 -0.11 -0.18 -0.04 1.64 1.57 1cgiE1 LEU 105 HD13 -1.09 -0.00 -0.05 -0.04 0.93 -0.25 1cgiE1 LEU 105 HD23 -0.08 0.01 -0.05 -0.04 0.89 0.73 1cgiE1 LEU 106 H 0.35 0.95 0.40 -0.55 8.37 9.52 1cgiE1 LEU 106 HA 0.22 0.15 0.99 -0.75 4.35 4.96 1cgiE1 LEU 106 HB2 0.15 -0.03 0.06 -0.04 1.64 1.78 1cgiE1 LEU 106 HB3 0.09 0.04 -0.11 -0.04 1.64 1.62 1cgiE1 LEU 106 HG 0.14 0.02 -0.28 -0.04 1.64 1.47 1cgiE1 LEU 106 HD13 0.08 0.01 -0.24 -0.04 0.93 0.73 1cgiE1 LEU 106 HD23 0.11 -0.01 -0.28 -0.04 0.89 0.68 1cgiE1 LYS 107 H 0.02 1.51 0.48 -0.55 8.42 9.88 1cgiE1 LYS 107 HA -0.76 0.22 1.12 -0.75 4.32 4.15 1cgiE1 LYS 107 HB2 -1.18 -0.02 -0.00 -0.04 1.87 0.64 1cgiE1 LYS 107 HB3 -0.28 -0.12 0.13 -0.04 1.79 1.48 1cgiE1 LYS 107 HG2 -0.61 0.16 -0.07 -0.04 1.46 0.90 1cgiE1 LYS 107 HG3 -1.98 -0.00 0.04 -0.04 1.46 -0.51 1cgiE1 LYS 107 HD2 -0.59 0.01 -0.03 -0.04 1.69 1.04 1cgiE1 LYS 107 HD3 -0.59 -0.05 -0.04 -0.04 1.68 0.95 1cgiE1 LYS 107 HE2 -0.14 -0.05 -0.08 -0.04 2.99 2.68 1cgiE1 LYS 107 HE3 -0.21 0.11 -0.08 -0.04 2.99 2.77 1cgiE1 LEU 108 H -0.32 0.83 0.33 -0.55 8.37 8.66 1cgiE1 LEU 108 HA -0.08 0.07 0.82 -0.75 4.35 4.40 1cgiE1 LEU 108 HB2 -0.08 -0.05 -0.03 -0.04 1.64 1.43 1cgiE1 LEU 108 HB3 -0.04 0.09 -0.06 -0.04 1.64 1.59 1cgiE1 LEU 108 HG -0.01 0.07 -0.27 -0.04 1.64 1.39 1cgiE1 LEU 108 HD13 0.05 0.00 -0.11 -0.04 0.93 0.83 1cgiE1 LEU 108 HD23 0.01 -0.03 -0.25 -0.04 0.89 0.58 1cgiE1 SER 109 H -0.05 0.49 0.09 -0.55 8.46 8.45 1cgiE1 SER 109 HA -0.06 0.08 0.35 -0.75 4.49 4.10 1cgiE1 SER 109 HB2 -0.04 0.00 -0.23 -0.04 3.95 3.64 1cgiE1 SER 109 HB3 -0.03 -0.01 -0.05 -0.04 3.93 3.80 1cgiE1 THR 110 H -0.03 0.09 0.08 -0.55 8.28 7.87 1cgiE1 THR 110 HA -0.02 0.17 0.90 -0.75 4.39 4.69 1cgiE1 THR 110 HB 0.00 -0.03 0.10 -0.04 4.32 4.36 1cgiE1 THR 110 HG23 0.00 0.05 0.01 -0.04 1.22 1.24 1cgiE1 ALA 111 H -0.02 0.12 0.08 -0.55 8.40 8.04 1cgiE1 ALA 111 HA -0.01 0.11 0.45 -0.75 4.34 4.14 1cgiE1 ALA 111 HB3 -0.02 -0.01 0.01 -0.04 1.41 1.35 1cgiE1 ALA 112 H 0.07 0.83 0.38 -0.55 8.40 9.13 1cgiE1 ALA 112 HA 0.08 0.08 0.61 -0.75 4.34 4.36 1cgiE1 ALA 112 HB3 0.19 -0.01 -0.02 -0.04 1.41 1.53 1cgiE1 SER 113 H 0.11 0.14 0.06 -0.55 8.46 8.22 1cgiE1 SER 113 HA 0.09 0.08 0.54 -0.75 4.49 4.45 1cgiE1 SER 113 HB2 0.08 -0.04 0.12 -0.04 3.95 4.07 1cgiE1 SER 113 HB3 0.07 0.07 0.01 -0.04 3.93 4.04 1cgiE1 PHE 114 H 0.29 0.15 0.12 -0.55 8.34 8.35 1cgiE1 PHE 114 HA 0.06 -0.03 0.15 -0.75 4.62 4.05 1cgiE1 PHE 114 HB2 0.04 -0.05 0.10 -0.04 3.15 3.21 1cgiE1 PHE 114 HB3 0.05 0.13 0.05 -0.04 3.06 3.25 1cgiE1 PHE 114 HD2 0.07 -0.03 -0.18 -0.04 7.28 7.09 1cgiE1 PHE 114 HE2 0.09 0.04 -0.18 -0.04 7.38 7.28 1cgiE1 PHE 114 HZ 0.10 -0.01 -0.63 -0.04 7.32 6.74 1cgiE1 SER 115 H 0.05 0.48 0.36 -0.55 8.46 8.80 1cgiE1 SER 115 HA 0.07 0.18 0.69 -0.75 4.49 4.67 1cgiE1 SER 115 HB2 0.02 -0.50 0.35 -0.04 3.95 3.78 1cgiE1 SER 115 HB3 0.05 0.13 0.15 -0.04 3.93 4.22 1cgiE1 GLN 116 H 0.01 0.15 0.22 -0.55 8.47 8.30 1cgiE1 GLN 116 HA -0.01 0.15 0.61 -0.75 4.36 4.35 1cgiE1 GLN 116 HB2 -0.02 -0.03 0.17 -0.04 2.15 2.23 1cgiE1 GLN 116 HB3 -0.04 0.05 -0.02 -0.04 2.02 1.97 1cgiE1 GLN 116 HG2 -0.01 0.04 0.08 -0.04 2.40 2.46 1cgiE1 GLN 116 HG3 -0.00 -0.01 0.04 -0.04 2.39 2.38 1cgiE1 GLN 116 HE21 -0.02 0.00 0.00 -0.04 6.97 6.92 1cgiE1 GLN 116 HE22 -0.01 -0.00 0.01 -0.04 7.69 7.65 1cgiE1 THR 117 H -0.02 -0.03 0.06 -0.55 8.28 7.73 1cgiE1 THR 117 HA -0.10 0.33 0.82 -0.75 4.39 4.69 1cgiE1 THR 117 HB -0.04 -0.01 0.14 -0.04 4.32 4.37 1cgiE1 THR 117 HG23 -0.07 -0.01 -0.05 -0.04 1.22 1.06 1cgiE1 VAL 118 H -0.05 0.11 -0.25 -0.55 8.24 7.50 1cgiE1 VAL 118 HA -0.08 0.42 0.73 -0.75 4.13 4.44 1cgiE1 VAL 118 HB 0.02 0.02 0.03 -0.04 2.12 2.16 1cgiE1 VAL 118 HG13 0.01 0.01 -0.14 -0.04 0.97 0.81 1cgiE1 VAL 118 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 1cgiE1 SER 119 H -0.22 0.67 -0.05 -0.55 8.46 8.30 1cgiE1 SER 119 HA -1.14 0.08 0.34 -0.75 4.49 3.02 1cgiE1 SER 119 HB2 0.06 0.06 -0.06 -0.04 3.95 3.97 1cgiE1 SER 119 HB3 -0.11 0.05 0.17 -0.04 3.93 4.00 1cgiE1 ALA 120 H -0.08 0.20 0.09 -0.55 8.40 8.07 1cgiE1 ALA 120 HA 0.16 0.37 0.90 -0.75 4.34 5.01 1cgiE1 ALA 120 HB3 0.28 0.00 -0.19 -0.04 1.41 1.46 1cgiE1 VAL 121 H 0.01 0.58 0.39 -0.55 8.24 8.68 1cgiE1 VAL 121 HA -0.73 0.04 0.77 -0.75 4.13 3.45 1cgiE1 VAL 121 HB -0.74 -0.01 0.07 -0.04 2.12 1.40 1cgiE1 VAL 121 HG13 -0.17 0.02 -0.24 -0.04 0.97 0.54 1cgiE1 VAL 121 HG23 -1.23 0.01 -0.05 -0.04 0.95 -0.37 1cgiE1 CYS 122 H -0.26 0.38 0.27 -0.55 8.50 8.34 1cgiE1 CYS 122 HA -0.04 0.13 0.61 -0.75 4.58 4.52 1cgiE1 CYS 122 HB2 -0.05 0.12 0.04 -0.04 2.97 3.04 1cgiE1 CYS 122 HB3 -0.01 0.06 -0.06 -0.04 2.97 2.92 1cgiE1 LEU 123 H -0.03 0.18 0.22 -0.55 8.37 8.20 1cgiE1 LEU 123 HA -0.04 0.07 0.68 -0.75 4.35 4.31 1cgiE1 LEU 123 HB2 -0.02 -0.01 0.19 -0.04 1.64 1.76 1cgiE1 LEU 123 HB3 -0.02 0.11 0.03 -0.04 1.64 1.73 1cgiE1 LEU 123 HG -0.03 0.03 0.01 -0.04 1.64 1.61 1cgiE1 LEU 123 HD13 -0.05 -0.01 -0.00 -0.04 0.93 0.83 1cgiE1 LEU 123 HD23 -0.01 -0.01 -0.02 -0.04 0.89 0.81 1cgiE1 PRO 124 HA 0.10 0.14 0.44 -0.51 4.44 4.60 1cgiE1 PRO 124 HB2 0.19 -0.01 -0.05 -0.04 2.28 2.36 1cgiE1 PRO 124 HB3 0.24 0.06 -0.06 -0.04 2.02 2.22 1cgiE1 PRO 124 HG2 0.05 -0.09 -0.38 -0.04 2.03 1.58 1cgiE1 PRO 124 HG3 0.03 0.03 -0.07 -0.04 2.03 1.98 1cgiE1 PRO 124 HD2 0.00 0.01 0.15 -0.04 3.68 3.80 1cgiE1 PRO 124 HD3 -0.03 0.38 0.17 -0.04 3.65 4.13 1cgiE1 SER 125 H 0.08 0.18 0.13 -0.55 8.46 8.30 1cgiE1 SER 125 HA 0.02 0.15 0.74 -0.75 4.49 4.65 1cgiE1 SER 125 HB2 0.01 0.14 -0.00 -0.04 3.95 4.05 1cgiE1 SER 125 HB3 0.01 0.01 0.13 -0.04 3.93 4.04 1cgiE1 ALA 126 H 0.03 0.17 0.14 -0.55 8.40 8.19 1cgiE1 ALA 126 HA 0.05 0.19 0.46 -0.75 4.34 4.28 1cgiE1 ALA 126 HB3 0.03 -0.03 0.12 -0.04 1.41 1.49 1cgiE1 SER 127 H 0.01 -0.03 -0.36 -0.55 8.46 7.54 1cgiE1 SER 127 HA 0.00 0.06 0.38 -0.75 4.49 4.18 1cgiE1 SER 127 HB2 -0.02 -0.01 -0.05 -0.04 3.95 3.84 1cgiE1 SER 127 HB3 -0.01 0.03 0.04 -0.04 3.93 3.94 1cgiE1 ASP 128 H 0.01 0.53 -0.23 -0.55 8.40 8.17 1cgiE1 ASP 128 HA -0.11 -0.07 0.39 -0.75 4.63 4.09 1cgiE1 ASP 128 HB2 0.11 0.21 0.16 -0.04 2.71 3.15 1cgiE1 ASP 128 HB3 -0.09 -0.05 -0.07 -0.04 2.70 2.45 1cgiE1 ASP 129 H -0.25 0.13 0.12 -0.55 8.40 7.86 1cgiE1 ASP 129 HA 0.01 0.13 0.89 -0.75 4.63 4.91 1cgiE1 ASP 129 HB2 -0.05 0.14 -0.05 -0.04 2.71 2.71 1cgiE1 ASP 129 HB3 -0.10 -0.04 0.16 -0.04 2.70 2.68 1cgiE1 PHE 130 H 0.20 0.24 0.03 -0.55 8.34 8.27 1cgiE1 PHE 130 HA -0.01 0.09 0.75 -0.75 4.62 4.70 1cgiE1 PHE 130 HB2 -0.01 -0.01 0.10 -0.04 3.15 3.19 1cgiE1 PHE 130 HB3 -0.01 0.05 0.00 -0.04 3.06 3.06 1cgiE1 PHE 130 HD2 -0.01 0.02 -0.13 -0.04 7.28 7.11 1cgiE1 PHE 130 HE2 -0.02 0.02 -0.20 -0.04 7.38 7.13 1cgiE1 PHE 130 HZ -0.03 0.02 -0.15 -0.04 7.32 7.12 1cgiE1 ALA 131 H 0.05 0.20 0.09 -0.55 8.40 8.19 1cgiE1 ALA 131 HA 0.04 -0.03 0.34 -0.75 4.34 3.93 1cgiE1 ALA 131 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 1cgiE1 ALA 132 H 0.03 0.07 0.13 -0.55 8.40 8.09 1cgiE1 ALA 132 HA 0.03 0.03 0.33 -0.75 4.34 3.98 1cgiE1 ALA 132 HB3 0.03 -0.01 0.02 -0.04 1.41 1.42 1cgiE1 GLY 133 H 0.02 0.47 0.19 -0.55 8.43 8.57 1cgiE1 GLY 133 HA2 0.02 0.05 0.31 -0.51 4.01 3.88 1cgiE1 GLY 133 HA3 0.02 0.10 0.64 -0.51 4.01 4.27 1cgiE1 THR 134 H 0.03 0.19 -0.03 -0.55 8.28 7.92 1cgiE1 THR 134 HA 0.04 0.06 0.58 -0.75 4.39 4.31 1cgiE1 THR 134 HB 0.07 -0.10 0.02 -0.04 4.32 4.26 1cgiE1 THR 134 HG23 0.08 0.01 0.02 -0.04 1.22 1.29 1cgiE1 THR 135 H 0.04 0.16 0.20 -0.55 8.28 8.13 1cgiE1 THR 135 HA 0.03 0.11 0.76 -0.75 4.39 4.54 1cgiE1 THR 135 HB 0.06 -0.02 0.07 -0.04 4.32 4.39 1cgiE1 THR 135 HG23 0.06 -0.00 -0.23 -0.04 1.22 1.01 1cgiE1 CYS 136 H 0.02 0.55 0.19 -0.55 8.50 8.72 1cgiE1 CYS 136 HA 0.18 0.17 0.88 -0.75 4.58 5.05 1cgiE1 CYS 136 HB2 -0.06 0.11 -0.04 -0.04 2.97 2.94 1cgiE1 CYS 136 HB3 -0.06 -0.10 -0.10 -0.04 2.97 2.67 1cgiE1 VAL 137 H 0.01 0.41 0.22 -0.55 8.24 8.33 1cgiE1 VAL 137 HA -0.14 0.33 1.15 -0.75 4.13 4.72 1cgiE1 VAL 137 HB -0.62 -0.06 0.03 -0.04 2.12 1.44 1cgiE1 VAL 137 HG13 -0.54 0.05 -0.07 -0.04 0.97 0.37 1cgiE1 VAL 137 HG23 0.09 0.02 -0.23 -0.04 0.95 0.79 1cgiE1 THR 138 H -0.23 0.59 0.37 -0.55 8.28 8.45 1cgiE1 THR 138 HA -0.24 0.57 1.04 -0.75 4.39 5.01 1cgiE1 THR 138 HB -0.16 -0.09 -0.12 -0.04 4.32 3.90 1cgiE1 THR 138 HG23 -0.03 -0.02 -0.19 -0.04 1.22 0.95 1cgiE1 THR 139 H -0.23 0.40 0.28 -0.55 8.28 8.18 1cgiE1 THR 139 HA -0.35 0.34 0.87 -0.75 4.39 4.49 1cgiE1 THR 139 HB -0.52 -0.00 0.15 -0.04 4.32 3.91 1cgiE1 THR 139 HG23 -1.32 0.03 -0.04 -0.04 1.22 -0.15 1cgiE1 GLY 140 H -0.38 0.44 0.34 -0.55 8.43 8.29 1cgiE1 GLY 140 HA2 -0.30 0.06 0.32 -0.51 4.01 3.58 1cgiE1 GLY 140 HA3 -0.09 0.07 0.70 -0.51 4.01 4.17 1cgiE1 TRP 141 H 0.15 0.23 0.09 -0.55 7.97 7.90 1cgiE1 TRP 141 HA -0.15 0.20 0.64 -0.75 4.62 4.56 1cgiE1 TRP 141 HB2 -0.69 -0.02 0.05 -0.04 3.23 2.54 1cgiE1 TRP 141 HB3 -0.48 0.05 0.12 -0.04 3.23 2.88 1cgiE1 TRP 141 HD1 -0.23 0.21 -0.50 -0.04 7.22 6.65 1cgiE1 TRP 141 HE1 -0.24 0.24 0.04 -0.04 10.20 10.20 1cgiE1 TRP 141 HE3 -0.09 0.02 -0.06 -0.04 7.59 7.42 1cgiE1 TRP 141 HZ2 -0.05 0.06 -0.34 -0.04 7.44 7.07 1cgiE1 TRP 141 HZ3 0.01 -0.01 -0.30 -0.04 7.13 6.79 1cgiE1 TRP 141 HH2 -0.01 0.05 -0.09 -0.04 7.19 7.10 1cgiE1 GLY 142 H 0.03 -0.05 -0.35 -0.55 8.43 7.51 1cgiE1 GLY 142 HA2 0.11 0.23 0.42 -0.51 4.01 4.26 1cgiE1 GLY 142 HA3 0.07 -0.11 -0.13 -0.51 4.01 3.33 1cgiE1 LEU 143 H 0.08 0.29 -0.02 -0.55 8.37 8.16 1cgiE1 LEU 143 HA 0.04 0.12 0.28 -0.75 4.35 4.04 1cgiE1 LEU 143 HB2 0.08 -0.08 -0.29 -0.04 1.64 1.30 1cgiE1 LEU 143 HB3 0.04 0.02 -0.00 -0.04 1.64 1.66 1cgiE1 LEU 143 HG 0.08 0.18 0.07 -0.04 1.64 1.93 1cgiE1 LEU 143 HD13 0.09 -0.03 0.03 -0.04 0.93 0.98 1cgiE1 LEU 143 HD23 0.05 0.01 -0.21 -0.04 0.89 0.70 1cgiE1 THR 144 H 0.02 0.14 0.11 -0.55 8.28 8.01 1cgiE1 THR 144 HA 0.01 0.15 0.52 -0.75 4.39 4.32 1cgiE1 THR 144 HB 0.01 -0.05 0.14 -0.04 4.32 4.38 1cgiE1 THR 144 HG23 0.01 0.02 -0.02 -0.04 1.22 1.18 1cgiE1 ARG 145 H 0.04 0.20 0.01 -0.55 8.46 8.16 1cgiE1 ARG 145 HA 0.07 0.19 0.70 -0.75 4.34 4.55 1cgiE1 ARG 145 HB2 0.03 -0.03 -0.10 -0.04 1.90 1.76 1cgiE1 ARG 145 HB3 0.05 -0.01 -0.01 -0.04 1.80 1.79 1cgiE1 ARG 145 HG2 0.03 -0.05 -0.55 -0.04 1.67 1.06 1cgiE1 ARG 145 HG3 0.02 0.03 -0.12 -0.04 1.67 1.57 1cgiE1 ARG 145 HD2 0.03 0.12 -0.12 -0.04 3.22 3.21 1cgiE1 ARG 145 HD3 0.03 -0.01 -0.06 -0.04 3.22 3.13 1cgiE1 TYR 146 H 0.22 0.30 0.02 -0.55 8.29 8.28 1cgiE1 TYR 146 HA 0.03 0.02 0.32 -0.75 4.56 4.18 1cgiE1 TYR 146 HB2 0.03 0.06 -0.09 -0.04 3.06 3.02 1cgiE1 TYR 146 HB3 0.03 -0.00 0.11 -0.04 2.98 3.07 1cgiE1 TYR 146 HD2 0.03 -0.04 0.01 -0.04 7.15 7.12 1cgiE1 TYR 146 HE2 0.03 0.01 -0.00 -0.04 6.85 6.85 1cgiE1 THR 147 H 0.03 0.05 -0.50 -0.55 8.28 7.32 1cgiE1 THR 147 HA -0.22 0.10 0.38 -0.75 4.39 3.90 1cgiE1 THR 147 HB 0.04 -0.10 -0.03 -0.04 4.32 4.19 1cgiE1 THR 147 HG23 0.00 0.02 -0.06 -0.04 1.22 1.14 1cgiE1 ASN 148 H -0.03 0.21 -0.41 -0.55 8.53 7.75 1cgiE1 ASN 148 HA -0.01 0.19 0.81 -0.75 4.76 4.99 1cgiE1 ASN 148 HB2 0.02 0.06 0.16 -0.04 2.88 3.07 1cgiE1 ASN 148 HB3 0.01 0.17 -0.05 -0.04 2.79 2.88 1cgiE1 ASN 148 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1cgiE1 ASN 148 HD22 0.01 -0.13 0.06 -0.04 7.74 7.64 1cgiE1 ALA 149 H -0.02 0.04 -0.03 -0.55 8.40 7.84 1cgiE1 ALA 149 HA 0.02 -0.07 0.29 -0.75 4.34 3.83 1cgiE1 ALA 149 HB3 -0.02 0.04 -0.03 -0.04 1.41 1.35 1cgiE1 ASN 150 H 0.03 0.00 -0.32 -0.55 8.53 7.70 1cgiE1 ASN 150 HA 0.03 -0.02 0.32 -0.75 4.76 4.34 1cgiE1 ASN 150 HB2 0.01 0.27 -0.11 -0.04 2.88 3.00 1cgiE1 ASN 150 HB3 0.01 -0.07 -0.09 -0.04 2.79 2.59 1cgiE1 ASN 150 HD21 0.00 -0.05 -0.00 -0.04 7.03 6.94 1cgiE1 ASN 150 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 1cgiE1 THR 151 H -0.00 0.11 0.08 -0.55 8.28 7.92 1cgiE1 THR 151 HA 0.03 0.01 0.41 -0.75 4.39 4.08 1cgiE1 THR 151 HB -0.01 0.31 0.03 -0.04 4.32 4.61 1cgiE1 THR 151 HG23 0.07 -0.07 0.04 -0.04 1.22 1.22 1cgiE1 PRO 152 HA 0.00 0.00 0.40 -0.51 4.44 4.34 1cgiE1 PRO 152 HB2 0.01 0.15 -0.07 -0.04 2.28 2.32 1cgiE1 PRO 152 HB3 -0.01 -0.02 0.05 -0.04 2.02 2.00 1cgiE1 PRO 152 HG2 0.04 -0.02 -0.07 -0.04 2.03 1.94 1cgiE1 PRO 152 HG3 -0.01 0.09 -0.07 -0.04 2.03 2.00 1cgiE1 PRO 152 HD2 0.05 0.33 -0.26 -0.04 3.68 3.76 1cgiE1 PRO 152 HD3 0.02 -0.04 -0.01 -0.04 3.65 3.58 1cgiE1 ASP 153 H -0.01 0.08 0.15 -0.55 8.40 8.07 1cgiE1 ASP 153 HA -0.06 0.16 0.56 -0.75 4.63 4.53 1cgiE1 ASP 153 HB2 -0.05 0.02 0.16 -0.04 2.71 2.80 1cgiE1 ASP 153 HB3 -0.06 -0.38 0.14 -0.04 2.70 2.36 1cgiE1 ARG 154 H -0.08 0.03 0.03 -0.55 8.46 7.89 1cgiE1 ARG 154 HA -0.22 0.30 0.74 -0.75 4.34 4.40 1cgiE1 ARG 154 HB2 -0.28 0.01 0.02 -0.04 1.90 1.61 1cgiE1 ARG 154 HB3 -1.04 0.11 -0.06 -0.04 1.80 0.76 1cgiE1 ARG 154 HG2 -0.87 0.01 -0.08 -0.04 1.67 0.69 1cgiE1 ARG 154 HG3 -0.34 -0.20 -0.21 -0.04 1.67 0.88 1cgiE1 ARG 154 HD2 -0.11 -0.04 -0.02 -0.04 3.22 3.01 1cgiE1 ARG 154 HD3 -0.13 0.01 0.03 -0.04 3.22 3.09 1cgiE1 LEU 155 H -0.44 0.09 0.10 -0.55 8.37 7.57 1cgiE1 LEU 155 HA -1.20 0.17 0.35 -0.75 4.35 2.92 1cgiE1 LEU 155 HB2 -0.94 0.11 0.12 -0.04 1.64 0.89 1cgiE1 LEU 155 HB3 -0.10 -0.10 0.08 -0.04 1.64 1.47 1cgiE1 LEU 155 HG -0.42 0.08 0.02 -0.04 1.64 1.28 1cgiE1 LEU 155 HD13 -1.17 -0.01 -0.02 -0.04 0.93 -0.32 1cgiE1 LEU 155 HD23 -0.09 0.01 -0.01 -0.04 0.89 0.76 1cgiE1 GLN 156 H -0.46 0.37 0.40 -0.55 8.47 8.23 1cgiE1 GLN 156 HA -0.10 0.19 1.22 -0.75 4.36 4.91 1cgiE1 GLN 156 HB2 -0.16 -0.09 -0.04 -0.04 2.15 1.81 1cgiE1 GLN 156 HB3 -0.09 0.05 -0.04 -0.04 2.02 1.89 1cgiE1 GLN 156 HG2 -0.20 0.06 -0.08 -0.04 2.40 2.14 1cgiE1 GLN 156 HG3 -0.09 0.00 -0.11 -0.04 2.39 2.15 1cgiE1 GLN 156 HE21 -0.06 -0.12 -0.12 -0.04 6.97 6.63 1cgiE1 GLN 156 HE22 -0.12 0.28 -0.19 -0.04 7.69 7.62 1cgiE1 GLN 157 H -0.06 0.84 0.39 -0.55 8.47 9.09 1cgiE1 GLN 157 HA -0.22 0.30 0.95 -0.75 4.36 4.63 1cgiE1 GLN 157 HB2 -0.13 0.05 0.05 -0.04 2.15 2.08 1cgiE1 GLN 157 HB3 0.02 -0.04 -0.20 -0.04 2.02 1.75 1cgiE1 GLN 157 HG2 0.03 -0.01 -0.04 -0.04 2.40 2.34 1cgiE1 GLN 157 HG3 0.04 -0.02 -0.17 -0.04 2.39 2.20 1cgiE1 GLN 157 HE21 0.06 0.14 -0.05 -0.04 6.97 7.09 1cgiE1 GLN 157 HE22 0.06 -0.08 -0.09 -0.04 7.69 7.54 1cgiE1 ALA 158 H -0.15 0.56 0.31 -0.55 8.40 8.58 1cgiE1 ALA 158 HA -0.03 0.26 0.99 -0.75 4.34 4.80 1cgiE1 ALA 158 HB3 -0.04 -0.01 -0.07 -0.04 1.41 1.24 1cgiE1 SER 159 H -0.01 1.26 0.33 -0.55 8.46 9.50 1cgiE1 SER 159 HA -0.00 0.23 0.87 -0.75 4.49 4.83 1cgiE1 SER 159 HB2 0.03 -0.04 -0.18 -0.04 3.95 3.72 1cgiE1 SER 159 HB3 0.04 -0.01 -0.12 -0.04 3.93 3.79 1cgiE1 LEU 160 H -0.02 0.73 0.23 -0.55 8.37 8.77 1cgiE1 LEU 160 HA -0.00 0.18 0.63 -0.75 4.35 4.40 1cgiE1 LEU 160 HB2 -0.01 -0.04 -0.03 -0.04 1.64 1.52 1cgiE1 LEU 160 HB3 -0.02 0.07 -0.38 -0.04 1.64 1.28 1cgiE1 LEU 160 HG -0.07 -0.03 -0.45 -0.04 1.64 1.04 1cgiE1 LEU 160 HD13 0.02 -0.02 -0.41 -0.04 0.93 0.48 1cgiE1 LEU 160 HD23 -0.09 0.03 -0.34 -0.04 0.89 0.44 1cgiE1 PRO 161 HA 0.00 0.31 0.89 -0.51 4.44 5.13 1cgiE1 PRO 161 HB2 0.01 0.04 -0.10 -0.04 2.28 2.19 1cgiE1 PRO 161 HB3 0.01 0.02 -0.08 -0.04 2.02 1.93 1cgiE1 PRO 161 HG2 -0.00 -0.04 0.10 -0.04 2.03 2.05 1cgiE1 PRO 161 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 1cgiE1 PRO 161 HD2 -0.00 0.02 0.21 -0.04 3.68 3.86 1cgiE1 PRO 161 HD3 0.01 0.19 0.14 -0.04 3.65 3.94 1cgiE1 LEU 162 H -0.00 0.56 0.31 -0.55 8.37 8.69 1cgiE1 LEU 162 HA -0.03 0.18 0.64 -0.75 4.35 4.38 1cgiE1 LEU 162 HB2 0.01 0.01 0.23 -0.04 1.64 1.84 1cgiE1 LEU 162 HB3 0.02 -0.02 -0.05 -0.04 1.64 1.54 1cgiE1 LEU 162 HG -0.04 0.01 -0.01 -0.04 1.64 1.57 1cgiE1 LEU 162 HD13 -0.12 0.01 -0.12 -0.04 0.93 0.66 1cgiE1 LEU 162 HD23 0.02 0.02 -0.13 -0.04 0.89 0.77 1cgiE1 LEU 163 H 0.01 0.68 0.34 -0.55 8.37 8.85 1cgiE1 LEU 163 HA 0.03 0.08 0.84 -0.75 4.35 4.55 1cgiE1 LEU 163 HB2 0.01 -0.00 -0.25 -0.04 1.64 1.36 1cgiE1 LEU 163 HB3 0.05 0.01 -0.21 -0.04 1.64 1.44 1cgiE1 LEU 163 HG 0.04 -0.05 -0.02 -0.04 1.64 1.58 1cgiE1 LEU 163 HD13 -0.00 0.05 -0.26 -0.04 0.93 0.68 1cgiE1 LEU 163 HD23 -0.03 -0.01 -0.22 -0.04 0.89 0.59 1cgiE1 SER 164 H 0.05 0.16 0.16 -0.55 8.46 8.28 1cgiE1 SER 164 HA 0.04 0.15 0.52 -0.75 4.49 4.45 1cgiE1 SER 164 HB2 0.04 0.10 0.15 -0.04 3.95 4.20 1cgiE1 SER 164 HB3 0.04 0.11 0.17 -0.04 3.93 4.21 1cgiE1 ASN 165 H 0.05 0.25 0.23 -0.55 8.53 8.51 1cgiE1 ASN 165 HA 0.07 0.10 0.37 -0.75 4.76 4.55 1cgiE1 ASN 165 HB2 0.05 -0.02 0.21 -0.04 2.88 3.08 1cgiE1 ASN 165 HB3 0.06 0.07 0.03 -0.04 2.79 2.90 1cgiE1 ASN 165 HD21 0.05 0.47 0.07 -0.04 7.03 7.59 1cgiE1 ASN 165 HD22 0.05 -0.07 -0.05 -0.04 7.74 7.63 1cgiE1 THR 166 H 0.05 0.06 -0.20 -0.55 8.28 7.64 1cgiE1 THR 166 HA 0.06 0.11 0.39 -0.75 4.39 4.20 1cgiE1 THR 166 HB 0.04 -0.05 0.04 -0.04 4.32 4.31 1cgiE1 THR 166 HG23 0.03 0.03 -0.10 -0.04 1.22 1.14 1cgiE1 ASN 167 H 0.07 0.14 -0.25 -0.55 8.53 7.95 1cgiE1 ASN 167 HA 0.08 0.11 0.64 -0.75 4.76 4.85 1cgiE1 ASN 167 HB2 0.06 0.01 0.04 -0.04 2.88 2.96 1cgiE1 ASN 167 HB3 0.08 -0.09 0.14 -0.04 2.79 2.88 1cgiE1 ASN 167 HD21 0.12 0.09 -0.00 -0.04 7.03 7.19 1cgiE1 ASN 167 HD22 0.08 -0.12 0.04 -0.04 7.74 7.69 1cgiE1 CYS 168 H 0.12 0.39 -0.24 -0.55 8.50 8.23 1cgiE1 CYS 168 HA 0.26 0.12 0.51 -0.75 4.58 4.72 1cgiE1 CYS 168 HB2 0.12 -0.01 -0.08 -0.04 2.97 2.96 1cgiE1 CYS 168 HB3 0.16 0.08 0.00 -0.04 2.97 3.17 1cgiE1 LYS 169 H 0.14 0.65 -0.01 -0.55 8.42 8.64 1cgiE1 LYS 169 HA 0.20 -0.01 0.48 -0.75 4.32 4.24 1cgiE1 LYS 169 HB2 0.08 0.10 0.06 -0.04 1.87 2.07 1cgiE1 LYS 169 HB3 0.09 -0.08 0.02 -0.04 1.79 1.78 1cgiE1 LYS 169 HG2 0.15 0.10 -0.02 -0.04 1.46 1.65 1cgiE1 LYS 169 HG3 0.13 0.29 0.15 -0.04 1.46 1.99 1cgiE1 LYS 169 HD2 0.08 -0.13 -0.27 -0.04 1.69 1.33 1cgiE1 LYS 169 HD3 0.07 -0.05 -0.10 -0.04 1.68 1.56 1cgiE1 LYS 169 HE2 0.09 0.01 -0.15 -0.04 2.99 2.89 1cgiE1 LYS 169 HE3 0.09 0.15 -0.07 -0.04 2.99 3.12 1cgiE1 LYS 170 H 0.09 0.19 -0.70 -0.55 8.42 7.45 1cgiE1 LYS 170 HA -0.05 0.02 0.35 -0.75 4.32 3.89 1cgiE1 LYS 170 HB2 0.01 0.28 0.09 -0.04 1.87 2.21 1cgiE1 LYS 170 HB3 -0.35 0.02 -0.04 -0.04 1.79 1.38 1cgiE1 LYS 170 HG2 -0.14 -0.01 0.04 -0.04 1.46 1.30 1cgiE1 LYS 170 HG3 -0.06 -0.03 0.06 -0.04 1.46 1.39 1cgiE1 LYS 170 HD2 0.02 -0.00 0.15 -0.04 1.69 1.82 1cgiE1 LYS 170 HD3 -0.03 0.00 0.07 -0.04 1.68 1.68 1cgiE1 LYS 170 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.94 1cgiE1 LYS 170 HE3 0.01 -0.05 -0.01 -0.04 2.99 2.89 1cgiE1 TYR 171 H 0.20 0.33 -0.15 -0.55 8.29 8.12 1cgiE1 TYR 171 HA -0.29 0.11 0.64 -0.75 4.56 4.27 1cgiE1 TYR 171 HB2 -0.51 0.04 0.09 -0.04 3.06 2.64 1cgiE1 TYR 171 HB3 -0.79 -0.06 0.07 -0.04 2.98 2.15 1cgiE1 TYR 171 HD2 -0.13 0.02 0.16 -0.04 7.15 7.16 1cgiE1 TYR 171 HE2 -0.04 0.12 0.10 -0.04 6.85 7.00 1cgiE1 TRP 172 H 0.17 0.35 0.04 -0.55 7.97 7.97 1cgiE1 TRP 172 HA 0.15 0.16 0.82 -0.75 4.62 5.00 1cgiE1 TRP 172 HB2 0.13 0.03 -0.11 -0.04 3.23 3.23 1cgiE1 TRP 172 HB3 0.28 -0.11 -0.03 -0.04 3.23 3.32 1cgiE1 TRP 172 HD1 -0.04 -0.02 -0.12 -0.04 7.22 7.00 1cgiE1 TRP 172 HE1 -0.21 0.29 -0.04 -0.04 10.20 10.20 1cgiE1 TRP 172 HE3 0.30 -0.01 0.04 -0.04 7.59 7.88 1cgiE1 TRP 172 HZ2 -0.07 -0.03 -0.02 -0.04 7.44 7.29 1cgiE1 TRP 172 HZ3 0.24 -0.01 -0.03 -0.04 7.13 7.29 1cgiE1 TRP 172 HH2 0.14 -0.13 -0.18 -0.04 7.19 6.99 1cgiE1 GLY 173 H 0.17 0.41 0.13 -0.55 8.43 8.59 1cgiE1 GLY 173 HA2 0.11 0.10 0.41 -0.51 4.01 4.11 1cgiE1 GLY 173 HA3 0.10 -0.03 0.35 -0.51 4.01 3.93 1cgiE1 THR 174 H 0.09 0.12 0.16 -0.55 8.28 8.10 1cgiE1 THR 174 HA 0.08 0.06 0.21 -0.75 4.39 3.98 1cgiE1 THR 174 HB 0.04 0.01 0.10 -0.04 4.32 4.43 1cgiE1 THR 174 HG23 0.04 -0.01 0.06 -0.04 1.22 1.27 1cgiE1 LYS 175 H 0.22 0.48 -0.47 -0.55 8.42 8.08 1cgiE1 LYS 175 HA 0.06 0.03 0.35 -0.75 4.32 4.01 1cgiE1 LYS 175 HB2 0.41 0.03 0.05 -0.04 1.87 2.31 1cgiE1 LYS 175 HB3 0.05 -0.03 -0.03 -0.04 1.79 1.73 1cgiE1 LYS 175 HG2 -0.09 -0.02 0.00 -0.04 1.46 1.31 1cgiE1 LYS 175 HG3 0.06 -0.06 -0.05 -0.04 1.46 1.37 1cgiE1 LYS 175 HD2 0.30 0.29 0.07 -0.04 1.69 2.31 1cgiE1 LYS 175 HD3 0.29 -0.05 0.02 -0.04 1.68 1.90 1cgiE1 LYS 175 HE2 0.11 -0.00 -0.01 -0.04 2.99 3.05 1cgiE1 LYS 175 HE3 0.06 -0.02 -0.01 -0.04 2.99 2.98 1cgiE1 ILE 176 H 0.27 0.23 -0.20 -0.55 8.25 8.00 1cgiE1 ILE 176 HA 0.19 -0.12 0.29 -0.75 4.18 3.79 1cgiE1 ILE 176 HB 0.16 0.08 -0.00 -0.04 1.89 2.09 1cgiE1 ILE 176 HG12 0.38 0.12 -0.16 -0.04 1.49 1.79 1cgiE1 ILE 176 HG13 0.30 -0.09 -0.27 -0.04 1.21 1.10 1cgiE1 ILE 176 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.80 1cgiE1 ILE 176 HD13 0.11 -0.01 -0.16 -0.04 0.88 0.78 1cgiE1 LYS 177 H 0.12 0.02 0.11 -0.55 8.42 8.12 1cgiE1 LYS 177 HA 0.05 0.30 0.78 -0.75 4.32 4.70 1cgiE1 LYS 177 HB2 0.05 -0.13 0.02 -0.04 1.87 1.77 1cgiE1 LYS 177 HB3 0.03 -0.22 0.23 -0.04 1.79 1.79 1cgiE1 LYS 177 HG2 0.05 0.11 0.05 -0.04 1.46 1.63 1cgiE1 LYS 177 HG3 0.01 -0.10 0.01 -0.04 1.46 1.34 1cgiE1 LYS 177 HD2 0.02 -0.09 -0.06 -0.04 1.69 1.53 1cgiE1 LYS 177 HD3 0.05 0.19 -0.56 -0.04 1.68 1.32 1cgiE1 LYS 177 HE2 -0.02 0.09 0.05 -0.04 2.99 3.08 1cgiE1 LYS 177 HE3 -0.02 -0.16 -0.00 -0.04 2.99 2.76 1cgiE1 ASP 178 H 0.03 0.11 0.20 -0.55 8.40 8.19 1cgiE1 ASP 178 HA 0.04 0.16 0.66 -0.75 4.63 4.73 1cgiE1 ASP 178 HB2 0.02 -0.02 0.19 -0.04 2.71 2.86 1cgiE1 ASP 178 HB3 0.02 0.03 0.11 -0.04 2.70 2.83 1cgiE1 ALA 179 H 0.03 0.04 0.04 -0.55 8.40 7.96 1cgiE1 ALA 179 HA 0.03 0.24 0.67 -0.75 4.34 4.53 1cgiE1 ALA 179 HB3 0.01 -0.01 0.17 -0.04 1.41 1.54 1cgiE1 MET 180 H 0.05 0.48 -0.88 -0.55 8.47 7.57 1cgiE1 MET 180 HA 0.06 0.17 0.76 -0.75 4.52 4.75 1cgiE1 MET 180 HB2 0.07 0.07 -0.07 -0.04 2.15 2.18 1cgiE1 MET 180 HB3 0.03 0.03 -0.02 -0.04 2.03 2.03 1cgiE1 MET 180 HG2 0.17 0.07 -0.08 -0.04 2.63 2.75 1cgiE1 MET 180 HG3 0.11 -0.16 -0.32 -0.04 2.56 2.14 1cgiE1 MET 180 HE3 0.14 0.06 -0.11 -0.04 2.10 2.14 1cgiE1 ILE 181 H 0.03 0.53 0.26 -0.55 8.25 8.52 1cgiE1 ILE 181 HA 0.03 0.11 0.69 -0.75 4.18 4.26 1cgiE1 ILE 181 HB 0.02 -0.02 -0.03 -0.04 1.89 1.82 1cgiE1 ILE 181 HG12 -0.00 0.12 0.04 -0.04 1.49 1.60 1cgiE1 ILE 181 HG13 0.02 -0.01 0.21 -0.04 1.21 1.39 1cgiE1 ILE 181 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.72 1cgiE1 ILE 181 HD13 -0.00 -0.00 0.01 -0.04 0.88 0.84 1cgiE1 CYS 182 H 0.03 0.23 0.17 -0.55 8.50 8.38 1cgiE1 CYS 182 HA 0.06 0.31 1.25 -0.75 4.58 5.44 1cgiE1 CYS 182 HB2 0.03 -0.05 -0.05 -0.04 2.97 2.86 1cgiE1 CYS 182 HB3 -0.01 0.10 0.01 -0.04 2.97 3.03 1cgiE1 ALA 183 H 0.11 0.68 0.29 -0.55 8.40 8.93 1cgiE1 ALA 183 HA -0.01 0.21 0.65 -0.75 4.34 4.44 1cgiE1 ALA 183 HB3 -0.09 -0.01 -0.29 -0.04 1.41 0.97 1cgiE1 GLY 184 H -0.01 0.54 0.14 -0.55 8.43 8.55 1cgiE1 GLY 184 HA2 -0.01 0.03 0.31 -0.51 4.01 3.83 1cgiE1 GLY 184 HA3 -0.01 0.11 0.98 -0.51 4.01 4.59 1cgiE1 ALA 185 H -0.04 0.32 0.06 -0.55 8.40 8.19 1cgiE1 ALA 185 HA -0.06 -0.06 -0.27 -0.75 4.34 3.19 1cgiE1 ALA 185 HB3 -0.18 0.09 -0.08 -0.04 1.41 1.20 1cgiE1 SER 186 H -0.01 -0.05 -0.05 -0.55 8.46 7.81 1cgiE1 SER 186 HA 0.01 0.24 0.88 -0.75 4.49 4.87 1cgiE1 SER 186 HB2 0.01 0.03 0.16 -0.04 3.95 4.11 1cgiE1 SER 186 HB3 0.00 0.09 -0.16 -0.04 3.93 3.82 1cgiE1 GLY 187 H 0.00 0.49 0.21 -0.55 8.43 8.58 1cgiE1 GLY 187 HA2 0.01 -0.07 0.35 -0.51 4.01 3.79 1cgiE1 GLY 187 HA3 0.01 0.21 0.87 -0.51 4.01 4.59 1cgiE1 VAL 188 H 0.00 0.03 0.15 -0.55 8.24 7.87 1cgiE1 VAL 188 HA 0.00 0.03 0.76 -0.75 4.13 4.17 1cgiE1 VAL 188 HB -0.00 0.04 -0.17 -0.04 2.12 1.95 1cgiE1 VAL 188 HG13 -0.01 0.00 -0.27 -0.04 0.97 0.65 1cgiE1 VAL 188 HG23 -0.00 0.01 -0.45 -0.04 0.95 0.46 1cgiE1 SER 189 H 0.00 0.27 0.09 -0.55 8.46 8.28 1cgiE1 SER 189 HA 0.01 0.02 0.56 -0.75 4.49 4.32 1cgiE1 SER 189 HB2 0.00 0.04 -0.46 -0.04 3.95 3.49 1cgiE1 SER 189 HB3 0.01 0.08 -0.19 -0.04 3.93 3.78 1cgiE1 SER 190 H -0.01 0.07 0.05 -0.55 8.46 8.02 1cgiE1 SER 190 HA 0.01 0.12 0.32 -0.75 4.49 4.19 1cgiE1 SER 190 HB2 -0.11 -0.03 -0.06 -0.04 3.95 3.70 1cgiE1 SER 190 HB3 -0.01 -0.01 -0.10 -0.04 3.93 3.77 1cgiE1 CYS 191 H 0.03 0.21 0.01 -0.55 8.50 8.21 1cgiE1 CYS 191 HA 0.04 0.18 0.60 -0.75 4.58 4.63 1cgiE1 CYS 191 HB2 0.05 0.17 -0.38 -0.04 2.97 2.76 1cgiE1 CYS 191 HB3 0.06 0.07 -0.20 -0.04 2.97 2.86 1cgiE1 MET 192 H 0.10 0.19 0.06 -0.55 8.47 8.27 1cgiE1 MET 192 HA 0.11 -0.02 0.40 -0.75 4.52 4.26 1cgiE1 MET 192 HB2 0.12 -0.03 0.16 -0.04 2.15 2.36 1cgiE1 MET 192 HB3 0.12 0.10 0.08 -0.04 2.03 2.29 1cgiE1 MET 192 HG2 0.12 0.07 0.07 -0.04 2.63 2.85 1cgiE1 MET 192 HG3 0.10 0.02 0.08 -0.04 2.56 2.72 1cgiE1 MET 192 HE3 0.09 0.03 0.02 -0.04 2.10 2.20 1cgiE1 GLY 193 H 0.14 0.07 0.24 -0.55 8.43 8.33 1cgiE1 GLY 193 HA2 0.20 0.11 0.15 -0.51 4.01 3.95 1cgiE1 GLY 193 HA3 0.20 0.26 0.56 -0.51 4.01 4.52 1cgiE1 ASP 194 H 0.12 0.17 0.11 -0.55 8.40 8.25 1cgiE1 ASP 194 HA 0.13 0.16 0.87 -0.75 4.63 5.04 1cgiE1 ASP 194 HB2 0.05 0.08 0.03 -0.04 2.71 2.83 1cgiE1 ASP 194 HB3 0.05 -0.01 -0.07 -0.04 2.70 2.63 1cgiE1 SER 195 H 0.13 -0.09 0.04 -0.55 8.46 8.00 1cgiE1 SER 195 HA 0.11 0.10 0.35 -0.75 4.49 4.30 1cgiE1 SER 195 HB2 0.20 -0.01 0.15 -0.04 3.95 4.24 1cgiE1 SER 195 HB3 0.20 0.04 0.02 -0.04 3.93 4.15 1cgiE1 GLY 196 H 0.07 0.50 0.30 -0.55 8.43 8.76 1cgiE1 GLY 196 HA2 0.03 -0.10 0.42 -0.51 4.01 3.85 1cgiE1 GLY 196 HA3 0.02 0.25 0.68 -0.51 4.01 4.45 1cgiE1 GLY 197 H 0.08 0.35 -0.26 -0.55 8.43 8.05 1cgiE1 GLY 197 HA2 0.09 0.09 0.37 -0.51 4.01 4.05 1cgiE1 GLY 197 HA3 0.06 0.20 0.39 -0.51 4.01 4.15 1cgiE1 PRO 198 HA 0.00 0.35 0.98 -0.51 4.44 5.26 1cgiE1 PRO 198 HB2 0.01 -0.01 -0.20 -0.04 2.28 2.04 1cgiE1 PRO 198 HB3 0.06 0.04 -0.04 -0.04 2.02 2.04 1cgiE1 PRO 198 HG2 0.07 -0.00 -0.00 -0.04 2.03 2.05 1cgiE1 PRO 198 HG3 0.37 0.05 -0.02 -0.04 2.03 2.39 1cgiE1 PRO 198 HD2 -0.05 0.14 0.26 -0.04 3.68 3.99 1cgiE1 PRO 198 HD3 0.08 0.17 0.20 -0.04 3.65 4.06 1cgiE1 LEU 199 H -0.10 0.45 0.16 -0.55 8.37 8.33 1cgiE1 LEU 199 HA -0.26 0.33 0.65 -0.75 4.35 4.31 1cgiE1 LEU 199 HB2 -0.69 0.02 -0.22 -0.04 1.64 0.71 1cgiE1 LEU 199 HB3 -0.38 -0.16 0.01 -0.04 1.64 1.07 1cgiE1 LEU 199 HG -0.30 -0.02 -0.25 -0.04 1.64 1.03 1cgiE1 LEU 199 HD13 -0.44 0.03 -0.32 -0.04 0.93 0.16 1cgiE1 LEU 199 HD23 -0.63 -0.01 -0.28 -0.04 0.89 -0.06 1cgiE1 VAL 200 H -0.17 0.88 0.21 -0.55 8.24 8.61 1cgiE1 VAL 200 HA -0.04 0.18 0.83 -0.75 4.13 4.34 1cgiE1 VAL 200 HB 0.17 -0.02 -0.15 -0.04 2.12 2.07 1cgiE1 VAL 200 HG13 -0.05 -0.00 -0.35 -0.04 0.97 0.53 1cgiE1 VAL 200 HG23 -0.21 0.02 -0.09 -0.04 0.95 0.63 1cgiE1 CYS 201 H -0.04 0.60 0.30 -0.55 8.50 8.81 1cgiE1 CYS 201 HA 0.18 0.10 0.74 -0.75 4.58 4.84 1cgiE1 CYS 201 HB2 -0.35 0.01 0.04 -0.04 2.97 2.62 1cgiE1 CYS 201 HB3 0.08 0.06 0.03 -0.04 2.97 3.10 1cgiE1 LYS 202 H -0.08 0.20 0.17 -0.55 8.42 8.15 1cgiE1 LYS 202 HA -0.35 0.35 0.77 -0.75 4.32 4.34 1cgiE1 LYS 202 HB2 -2.00 0.01 -0.02 -0.04 1.87 -0.18 1cgiE1 LYS 202 HB3 -0.56 -0.02 0.12 -0.04 1.79 1.29 1cgiE1 LYS 202 HG2 -0.38 -0.13 -0.18 -0.04 1.46 0.74 1cgiE1 LYS 202 HG3 -0.50 0.11 -0.34 -0.04 1.46 0.69 1cgiE1 LYS 202 HD2 -0.45 0.01 -0.11 -0.04 1.69 1.09 1cgiE1 LYS 202 HD3 -1.47 0.08 -0.18 -0.04 1.68 0.07 1cgiE1 LYS 202 HE2 -0.88 -0.01 -0.04 -0.04 2.99 2.02 1cgiE1 LYS 202 HE3 -0.37 -0.05 -0.03 -0.04 2.99 2.50 1cgiE1 LYS 203 H -0.09 1.07 0.21 -0.55 8.42 9.06 1cgiE1 LYS 203 HA -0.03 0.11 0.90 -0.75 4.32 4.55 1cgiE1 LYS 203 HB2 0.23 -0.01 -0.15 -0.04 1.87 1.90 1cgiE1 LYS 203 HB3 0.06 0.04 0.11 -0.04 1.79 1.95 1cgiE1 LYS 203 HG2 -0.05 0.03 -0.25 -0.04 1.46 1.15 1cgiE1 LYS 203 HG3 -0.13 -0.01 -0.01 -0.04 1.46 1.28 1cgiE1 LYS 203 HD2 0.00 0.03 -0.06 -0.04 1.69 1.62 1cgiE1 LYS 203 HD3 -0.10 -0.03 -0.05 -0.04 1.68 1.46 1cgiE1 LYS 203 HE2 -0.30 -0.04 -0.08 -0.04 2.99 2.52 1cgiE1 LYS 203 HE3 0.36 0.06 -0.11 -0.04 2.99 3.26 1cgiE1 ASN 204 H -0.08 0.16 0.03 -0.55 8.53 8.10 1cgiE1 ASN 204 HA -0.06 0.04 0.32 -0.75 4.76 4.30 1cgiE1 ASN 204 HB2 -0.04 0.16 -0.57 -0.04 2.88 2.39 1cgiE1 ASN 204 HB3 -0.04 0.05 0.26 -0.04 2.79 3.02 1cgiE1 ASN 204 HD21 -0.05 -0.01 -0.02 -0.04 7.03 6.91 1cgiE1 ASN 204 HD22 -0.04 0.03 -0.07 -0.04 7.74 7.62 1cgiE1 GLY 205 H -0.14 0.06 -0.24 -0.55 8.43 7.56 1cgiE1 GLY 205 HA2 -0.11 -0.01 0.30 -0.51 4.01 3.68 1cgiE1 GLY 205 HA3 -0.06 0.19 0.67 -0.51 4.01 4.30 1cgiE1 ALA 206 H -0.07 0.29 -0.48 -0.55 8.40 7.59 1cgiE1 ALA 206 HA 0.01 0.41 0.68 -0.75 4.34 4.69 1cgiE1 ALA 206 HB3 -0.01 0.04 -0.07 -0.04 1.41 1.33 1cgiE1 TRP 207 H 0.20 0.45 0.38 -0.55 7.97 8.45 1cgiE1 TRP 207 HA 0.06 0.03 0.44 -0.75 4.62 4.40 1cgiE1 TRP 207 HB2 0.07 -0.02 0.17 -0.04 3.23 3.40 1cgiE1 TRP 207 HB3 0.08 -0.07 -0.03 -0.04 3.23 3.17 1cgiE1 TRP 207 HD1 0.34 0.10 -0.02 -0.04 7.22 7.61 1cgiE1 TRP 207 HE1 0.14 0.04 -0.00 -0.04 10.20 10.33 1cgiE1 TRP 207 HE3 0.12 -0.10 -0.51 -0.04 7.59 7.05 1cgiE1 TRP 207 HZ2 0.25 0.00 -0.05 -0.04 7.44 7.59 1cgiE1 TRP 207 HZ3 0.07 0.20 0.03 -0.04 7.13 7.39 1cgiE1 TRP 207 HH2 0.17 -0.00 -0.05 -0.04 7.19 7.27 1cgiE1 THR 208 H 0.15 0.74 0.25 -0.55 8.28 8.87 1cgiE1 THR 208 HA -0.08 0.23 0.96 -0.75 4.39 4.74 1cgiE1 THR 208 HB 0.08 -0.00 -0.01 -0.04 4.32 4.35 1cgiE1 THR 208 HG23 0.10 -0.02 -0.44 -0.04 1.22 0.82 1cgiE1 LEU 209 H -0.16 0.76 0.22 -0.55 8.37 8.64 1cgiE1 LEU 209 HA -0.15 0.00 0.41 -0.75 4.35 3.85 1cgiE1 LEU 209 HB2 -0.15 0.10 0.07 -0.04 1.64 1.63 1cgiE1 LEU 209 HB3 -0.07 -0.08 0.20 -0.04 1.64 1.65 1cgiE1 LEU 209 HG -0.06 0.01 -0.19 -0.04 1.64 1.36 1cgiE1 LEU 209 HD13 -0.11 0.00 -0.06 -0.04 0.93 0.72 1cgiE1 LEU 209 HD23 -0.01 -0.00 -0.10 -0.04 0.89 0.74 1cgiE1 VAL 210 H -0.20 0.54 0.64 -0.55 8.24 8.67 1cgiE1 VAL 210 HA -0.23 0.01 0.90 -0.75 4.13 4.05 1cgiE1 VAL 210 HB -0.38 0.05 0.10 -0.04 2.12 1.85 1cgiE1 VAL 210 HG13 -0.33 -0.03 -0.04 -0.04 0.97 0.53 1cgiE1 VAL 210 HG23 -1.22 0.06 -0.09 -0.04 0.95 -0.35 1cgiE1 GLY 211 H -0.16 0.42 0.33 -0.55 8.43 8.48 1cgiE1 GLY 211 HA2 -0.01 0.45 0.83 -0.51 4.01 4.77 1cgiE1 GLY 211 HA3 -0.11 -0.05 0.16 -0.51 4.01 3.50 1cgiE1 ILE 212 H 0.14 0.26 0.14 -0.55 8.25 8.24 1cgiE1 ILE 212 HA 0.09 0.46 0.85 -0.75 4.18 4.83 1cgiE1 ILE 212 HB 0.08 -0.14 0.05 -0.04 1.89 1.84 1cgiE1 ILE 212 HG12 0.07 0.03 -0.21 -0.04 1.49 1.33 1cgiE1 ILE 212 HG13 0.06 0.14 -0.17 -0.04 1.21 1.20 1cgiE1 ILE 212 HG23 0.06 0.00 -0.23 -0.04 0.93 0.73 1cgiE1 ILE 212 HD13 0.06 -0.03 -0.22 -0.04 0.88 0.65 1cgiE1 VAL 213 H 0.14 0.43 0.02 -0.55 8.24 8.28 1cgiE1 VAL 213 HA -0.10 0.08 0.32 -0.75 4.13 3.67 1cgiE1 VAL 213 HB 0.08 -0.11 -0.00 -0.04 2.12 2.04 1cgiE1 VAL 213 HG13 -0.07 0.01 -0.37 -0.04 0.97 0.49 1cgiE1 VAL 213 HG23 0.19 0.04 -0.20 -0.04 0.95 0.94 1cgiE1 SER 214 H -0.35 0.47 0.41 -0.55 8.46 8.44 1cgiE1 SER 214 HA 0.28 0.09 0.90 -0.75 4.49 5.01 1cgiE1 SER 214 HB2 0.06 -0.13 0.11 -0.04 3.95 3.94 1cgiE1 SER 214 HB3 -0.13 -0.03 0.06 -0.04 3.93 3.79 1cgiE1 TRP 215 H -0.42 0.34 0.25 -0.55 7.97 7.59 1cgiE1 TRP 215 HA -0.20 0.14 0.68 -0.75 4.62 4.49 1cgiE1 TRP 215 HB2 -0.24 0.03 0.09 -0.04 3.23 3.06 1cgiE1 TRP 215 HB3 -0.23 0.04 -0.23 -0.04 3.23 2.76 1cgiE1 TRP 215 HD1 -0.13 -0.05 -0.06 -0.04 7.22 6.94 1cgiE1 TRP 215 HE1 -0.17 0.00 -0.10 -0.04 10.20 9.89 1cgiE1 TRP 215 HE3 -0.46 0.06 -0.05 -0.04 7.59 7.10 1cgiE1 TRP 215 HZ2 -0.30 -0.02 -0.20 -0.04 7.44 6.88 1cgiE1 TRP 215 HZ3 -1.50 0.01 -0.11 -0.04 7.13 5.48 1cgiE1 TRP 215 HH2 -0.68 -0.00 -0.10 -0.04 7.19 6.37 1cgiE1 GLY 216 H 0.16 0.38 0.16 -0.55 8.43 8.57 1cgiE1 GLY 216 HA2 -0.89 0.09 0.35 -0.51 4.01 3.06 1cgiE1 GLY 216 HA3 -0.31 0.05 0.54 -0.51 4.01 3.78 1cgiE1 SER 217 H 0.17 0.24 0.12 -0.55 8.46 8.44 1cgiE1 SER 217 HA 0.38 0.07 0.44 -0.75 4.49 4.63 1cgiE1 SER 217 HB2 0.19 0.17 0.14 -0.04 3.95 4.41 1cgiE1 SER 217 HB3 0.10 0.13 0.16 -0.04 3.93 4.28 1cgiE1 SER 218 H 0.14 0.17 0.26 -0.55 8.46 8.49 1cgiE1 SER 218 HA 0.05 0.14 0.40 -0.75 4.49 4.33 1cgiE1 SER 218 HB2 0.06 0.07 0.15 -0.04 3.95 4.19 1cgiE1 SER 218 HB3 0.04 -0.06 0.18 -0.04 3.93 4.04 1cgiE1 THR 219 H -0.10 -0.05 -0.25 -0.55 8.28 7.33 1cgiE1 THR 219 HA -0.99 0.26 0.78 -0.75 4.39 3.68 1cgiE1 THR 219 HB -0.23 -0.00 -0.02 -0.04 4.32 4.03 1cgiE1 THR 219 HG23 -0.15 -0.02 -0.10 -0.04 1.22 0.92 1cgiE1 CYS 220 H -0.08 0.36 -0.35 -0.55 8.50 7.89 1cgiE1 CYS 220 HA -0.01 0.11 0.17 -0.75 4.58 4.10 1cgiE1 CYS 220 HB2 0.05 0.00 -0.01 -0.04 2.97 2.97 1cgiE1 CYS 220 HB3 0.03 0.11 -0.05 -0.04 2.97 3.01 1cgiE1 SER 221 H -0.01 -0.05 -0.17 -0.55 8.46 7.68 1cgiE1 SER 221 HA 0.00 0.03 0.34 -0.75 4.49 4.10 1cgiE1 SER 221 HB2 -0.01 0.05 -0.01 -0.04 3.95 3.94 1cgiE1 SER 221 HB3 0.02 -0.02 0.10 -0.04 3.93 3.99 1cgiE1 THR 222 H 0.01 0.21 0.18 -0.55 8.28 8.14 1cgiE1 THR 222 HA 0.00 0.20 0.32 -0.75 4.39 4.16 1cgiE1 THR 222 HB 0.01 -0.22 -0.25 -0.04 4.32 3.82 1cgiE1 THR 222 HG23 0.01 0.03 -0.09 -0.04 1.22 1.14 1cgiE1 SER 223 H 0.01 0.03 -0.30 -0.55 8.46 7.65 1cgiE1 SER 223 HA 0.03 0.21 0.51 -0.75 4.49 4.48 1cgiE1 SER 223 HB2 0.05 0.05 0.06 -0.04 3.95 4.07 1cgiE1 SER 223 HB3 0.03 0.05 -0.02 -0.04 3.93 3.95 1cgiE1 THR 224 H -0.01 0.27 -0.28 -0.55 8.28 7.71 1cgiE1 THR 224 HA -0.17 0.26 0.89 -0.75 4.39 4.62 1cgiE1 THR 224 HB 0.08 -0.01 -0.01 -0.04 4.32 4.34 1cgiE1 THR 224 HG23 -0.08 0.03 0.02 -0.04 1.22 1.15 1cgiE1 PRO 225 HA -0.08 0.01 0.39 -0.51 4.44 4.26 1cgiE1 PRO 225 HB2 -0.04 0.01 -0.13 -0.04 2.28 2.07 1cgiE1 PRO 225 HB3 -0.17 0.08 -0.35 -0.04 2.02 1.53 1cgiE1 PRO 225 HG2 -0.27 -0.01 0.01 -0.04 2.03 1.72 1cgiE1 PRO 225 HG3 -1.00 0.12 -0.06 -0.04 2.03 1.04 1cgiE1 PRO 225 HD2 -0.34 0.07 0.15 -0.04 3.68 3.51 1cgiE1 PRO 225 HD3 -1.61 0.21 0.20 -0.04 3.65 2.41 1cgiE1 GLY 226 H -0.04 0.43 0.36 -0.55 8.43 8.63 1cgiE1 GLY 226 HA2 -0.32 -0.02 0.77 -0.51 4.01 3.93 1cgiE1 GLY 226 HA3 -0.23 -0.01 0.39 -0.51 4.01 3.66 1cgiE1 VAL 227 H -0.95 0.67 0.43 -0.55 8.24 7.84 1cgiE1 VAL 227 HA -0.41 0.20 0.80 -0.75 4.13 3.97 1cgiE1 VAL 227 HB -1.80 -0.06 0.07 -0.04 2.12 0.29 1cgiE1 VAL 227 HG13 -0.38 -0.01 -0.09 -0.04 0.97 0.46 1cgiE1 VAL 227 HG23 -1.88 0.01 -0.17 -0.04 0.95 -1.13 1cgiE1 TYR 228 H -0.05 0.61 0.34 -0.55 8.29 8.64 1cgiE1 TYR 228 HA -0.08 0.08 0.95 -0.75 4.56 4.75 1cgiE1 TYR 228 HB2 -0.09 0.04 -0.04 -0.04 3.06 2.92 1cgiE1 TYR 228 HB3 -0.06 -0.11 -0.12 -0.04 2.98 2.65 1cgiE1 TYR 228 HD2 -0.10 0.05 -0.48 -0.04 7.15 6.57 1cgiE1 TYR 228 HE2 -0.10 0.11 -0.22 -0.04 6.85 6.60 1cgiE1 ALA 229 H 0.10 0.40 0.23 -0.55 8.40 8.59 1cgiE1 ALA 229 HA 0.08 0.13 0.50 -0.75 4.34 4.29 1cgiE1 ALA 229 HB3 0.07 -0.00 0.01 -0.04 1.41 1.45 1cgiE1 ARG 230 H 0.05 0.41 -0.10 -0.55 8.46 8.26 1cgiE1 ARG 230 HA 0.02 0.20 0.49 -0.75 4.34 4.30 1cgiE1 ARG 230 HB2 0.04 -0.02 -0.43 -0.04 1.90 1.44 1cgiE1 ARG 230 HB3 0.03 -0.10 0.04 -0.04 1.80 1.74 1cgiE1 ARG 230 HG2 0.04 -0.21 -0.17 -0.04 1.67 1.29 1cgiE1 ARG 230 HG3 0.03 0.04 -0.05 -0.04 1.67 1.65 1cgiE1 ARG 230 HD2 0.04 0.27 0.04 -0.04 3.22 3.53 1cgiE1 ARG 230 HD3 0.04 -0.04 0.05 -0.04 3.22 3.24 1cgiE1 VAL 231 H -0.01 0.66 0.19 -0.55 8.24 8.54 1cgiE1 VAL 231 HA 0.04 -0.01 0.28 -0.75 4.13 3.69 1cgiE1 VAL 231 HB -0.04 0.14 0.02 -0.04 2.12 2.20 1cgiE1 VAL 231 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 1cgiE1 VAL 231 HG23 0.01 0.00 -0.31 -0.04 0.95 0.61 1cgiE1 THR 232 H 0.04 0.24 -0.03 -0.55 8.28 7.99 1cgiE1 THR 232 HA 0.06 -0.01 0.19 -0.75 4.39 3.87 1cgiE1 THR 232 HB 0.08 0.22 0.02 -0.04 4.32 4.59 1cgiE1 THR 232 HG23 0.18 0.03 -0.07 -0.04 1.22 1.32 1cgiE1 ALA 233 H 0.04 0.26 -0.60 -0.55 8.40 7.55 1cgiE1 ALA 233 HA 0.04 0.14 0.70 -0.75 4.34 4.46 1cgiE1 ALA 233 HB3 0.03 0.05 0.04 -0.04 1.41 1.49 1cgiE1 LEU 234 H 0.05 0.53 -0.08 -0.55 8.37 8.32 1cgiE1 LEU 234 HA 0.07 0.05 0.64 -0.75 4.35 4.36 1cgiE1 LEU 234 HB2 0.04 0.22 0.04 -0.04 1.64 1.90 1cgiE1 LEU 234 HB3 0.09 0.01 -0.06 -0.04 1.64 1.64 1cgiE1 LEU 234 HG -0.09 -0.05 -0.04 -0.04 1.64 1.42 1cgiE1 LEU 234 HD13 -0.06 -0.02 -0.03 -0.04 0.93 0.77 1cgiE1 LEU 234 HD23 0.02 0.03 -0.25 -0.04 0.89 0.65 1cgiE1 VAL 235 H 0.07 0.24 0.02 -0.55 8.24 8.02 1cgiE1 VAL 235 HA 0.08 0.09 0.34 -0.75 4.13 3.89 1cgiE1 VAL 235 HB 0.05 0.08 -0.14 -0.04 2.12 2.06 1cgiE1 VAL 235 HG13 0.04 0.03 -0.09 -0.04 0.97 0.91 1cgiE1 VAL 235 HG23 0.01 0.12 -0.01 -0.04 0.95 1.03 1cgiE1 ASN 236 H 0.08 0.14 -0.21 -0.55 8.53 7.99 1cgiE1 ASN 236 HA 0.01 0.09 0.57 -0.75 4.76 4.68 1cgiE1 ASN 236 HB2 0.05 0.05 0.08 -0.04 2.88 3.02 1cgiE1 ASN 236 HB3 0.03 0.06 0.06 -0.04 2.79 2.90 1cgiE1 ASN 236 HD21 0.02 -0.06 0.05 -0.04 7.03 6.99 1cgiE1 ASN 236 HD22 0.02 0.07 0.03 -0.04 7.74 7.83 1cgiE1 TRP 237 H 0.25 0.14 -0.24 -0.55 7.97 7.57 1cgiE1 TRP 237 HA -0.04 0.03 0.24 -0.75 4.62 4.09 1cgiE1 TRP 237 HB2 -0.01 -0.02 0.08 -0.04 3.23 3.24 1cgiE1 TRP 237 HB3 -0.01 0.23 0.07 -0.04 3.23 3.48 1cgiE1 TRP 237 HD1 0.01 0.01 0.01 -0.04 7.22 7.20 1cgiE1 TRP 237 HE1 0.05 0.02 -0.05 -0.04 10.20 10.18 1cgiE1 TRP 237 HE3 -0.02 0.12 -0.18 -0.04 7.59 7.47 1cgiE1 TRP 237 HZ2 0.11 0.02 -0.38 -0.04 7.44 7.15 1cgiE1 TRP 237 HZ3 0.01 -0.03 -0.21 -0.04 7.13 6.86 1cgiE1 TRP 237 HH2 0.09 0.13 0.04 -0.04 7.19 7.42 1cgiE1 VAL 238 H 0.14 0.19 -0.58 -0.55 8.24 7.45 1cgiE1 VAL 238 HA -0.45 0.01 0.41 -0.75 4.13 3.35 1cgiE1 VAL 238 HB -0.03 0.21 0.16 -0.04 2.12 2.42 1cgiE1 VAL 238 HG13 -0.17 -0.01 -0.10 -0.04 0.97 0.65 1cgiE1 VAL 238 HG23 0.21 0.05 -0.04 -0.04 0.95 1.13 1cgiE1 GLN 239 H -0.12 0.50 -0.01 -0.55 8.47 8.30 1cgiE1 GLN 239 HA -0.21 0.02 0.38 -0.75 4.36 3.79 1cgiE1 GLN 239 HB2 -0.08 0.19 0.28 -0.04 2.15 2.50 1cgiE1 GLN 239 HB3 -0.10 -0.04 0.01 -0.04 2.02 1.85 1cgiE1 GLN 239 HG2 -0.05 0.09 0.10 -0.04 2.40 2.50 1cgiE1 GLN 239 HG3 -0.06 -0.04 0.05 -0.04 2.39 2.30 1cgiE1 GLN 239 HE21 -0.06 0.01 -0.00 -0.04 6.97 6.88 1cgiE1 GLN 239 HE22 -0.04 0.01 0.00 -0.04 7.69 7.62 1cgiE1 GLN 240 H -0.18 0.50 -0.14 -0.55 8.47 8.11 1cgiE1 GLN 240 HA -0.15 0.04 0.39 -0.75 4.36 3.89 1cgiE1 GLN 240 HB2 -0.08 -0.01 -0.00 -0.04 2.15 2.01 1cgiE1 GLN 240 HB3 -0.23 0.12 0.06 -0.04 2.02 1.92 1cgiE1 GLN 240 HG2 -0.15 0.03 -0.37 -0.04 2.40 1.87 1cgiE1 GLN 240 HG3 -0.07 -0.01 -0.02 -0.04 2.39 2.25 1cgiE1 GLN 240 HE21 0.14 -0.03 -0.05 -0.04 6.97 7.00 1cgiE1 GLN 240 HE22 0.05 -0.02 -0.10 -0.04 7.69 7.58 1cgiE1 THR 241 H -0.61 0.56 -0.11 -0.55 8.28 7.57 1cgiE1 THR 241 HA -0.42 0.08 0.49 -0.75 4.39 3.78 1cgiE1 THR 241 HB -1.10 0.11 0.06 -0.04 4.32 3.35 1cgiE1 THR 241 HG23 -0.82 -0.01 -0.13 -0.04 1.22 0.21 1cgiE1 LEU 242 H -0.63 0.36 -0.22 -0.55 8.37 7.32 1cgiE1 LEU 242 HA -1.15 0.01 0.44 -0.75 4.35 2.90 1cgiE1 LEU 242 HB2 -0.65 0.42 0.17 -0.04 1.64 1.53 1cgiE1 LEU 242 HB3 -0.42 0.08 -0.03 -0.04 1.64 1.23 1cgiE1 LEU 242 HG -0.76 -0.03 -0.01 -0.04 1.64 0.80 1cgiE1 LEU 242 HD13 -2.23 -0.02 -0.05 -0.04 0.93 -1.41 1cgiE1 LEU 242 HD23 -0.38 -0.01 -0.11 -0.04 0.89 0.34 1cgiE1 ALA 243 H -0.30 0.17 -0.28 -0.55 8.40 7.45 1cgiE1 ALA 243 HA -0.10 0.08 0.52 -0.75 4.34 4.08 1cgiE1 ALA 243 HB3 -0.12 0.06 0.09 -0.04 1.41 1.39 1cgiE1 ALA 244 H -0.17 0.32 -0.15 -0.55 8.40 7.86 1cgiE1 ALA 244 HA -0.03 0.06 0.53 -0.75 4.34 4.15 1cgiE1 ALA 244 HB3 -0.08 -0.02 0.14 -0.04 1.41 1.41 1cgiE1 ASN 245 H -0.03 0.13 -1.07 -0.55 8.53 7.02 1cgiE1 ASN 245 HA 0.09 0.12 0.36 -0.75 4.76 4.57 1cgiE1 ASN 245 HB2 -0.07 0.63 0.01 -0.04 2.88 3.41 1cgiE1 ASN 245 HB3 0.24 -0.10 -0.01 -0.04 2.79 2.88 1cgiE1 ASN 245 HD21 0.07 -0.10 -0.09 -0.04 7.03 6.88 1cgiE1 ASN 245 HD22 -0.21 0.04 -0.30 -0.04 7.74 7.22