============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 1 1.000 -5.567 32.614 34.596 -99.200 -91.000 TYR 10 0.840 -2.751 30.358 38.515 -99.200 -91.000 HIS 21 0.900 5.755 25.621 50.371 -99.200 -91.000 PHE 22 1.000 15.129 26.679 45.447 -99.200 -91.000 TYR 35 0.840 17.897 15.760 55.454 -99.200 -91.000 TRP 55 1.040 5.785 26.264 34.508 -99.200 -91.000 TRP6 55 1.020 7.112 28.157 34.902 -99.200 -91.000 PHE 58 1.000 4.563 33.158 32.713 -99.200 -91.000 TRP 72 1.040 3.104 35.559 25.693 -99.200 -91.000 TRP6 72 1.020 3.911 36.841 27.542 -99.200 -91.000 PHE 78 1.000 8.505 30.832 29.549 -99.200 -91.000 PHE 85 1.000 11.457 25.259 38.160 -99.200 -91.000 PHE 108 1.000 18.163 24.961 47.893 -99.200 -91.000 HIS 119 0.900 13.785 34.346 38.096 -99.200 -91.000 TYR 122 0.840 12.731 33.553 27.918 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cgoA1 PHE 2 HA -0.04 -0.13 0.19 -0.75 4.62 3.89 1cgoA1 PHE 2 HB2 -0.04 0.05 -0.10 -0.04 3.15 3.01 1cgoA1 PHE 2 HB3 -0.04 -0.11 -0.12 -0.04 3.06 2.75 1cgoA1 PHE 2 HD2 -0.07 -0.02 -0.05 -0.04 7.28 7.11 1cgoA1 PHE 2 HE2 -0.21 0.04 -0.00 -0.04 7.38 7.16 1cgoA1 PHE 2 HZ -1.11 0.02 -0.02 -0.04 7.32 6.17 1cgoA1 ALA 3 H 0.11 0.03 0.09 -0.55 8.40 8.08 1cgoA1 ALA 3 HA 0.03 0.15 0.48 -0.75 4.34 4.24 1cgoA1 ALA 3 HB3 0.03 -0.02 0.10 -0.04 1.41 1.48 1cgoA1 LYS 4 H 0.06 0.02 0.04 -0.55 8.42 7.99 1cgoA1 LYS 4 HA 0.01 0.35 0.93 -0.75 4.32 4.85 1cgoA1 LYS 4 HB2 -0.01 -0.25 -0.05 -0.04 1.87 1.52 1cgoA1 LYS 4 HB3 -0.01 0.09 0.13 -0.04 1.79 1.96 1cgoA1 LYS 4 HG2 0.00 0.10 -0.07 -0.04 1.46 1.45 1cgoA1 LYS 4 HG3 0.02 -0.12 -0.17 -0.04 1.46 1.14 1cgoA1 PRO 5 HA -0.05 0.15 0.39 -0.51 4.44 4.42 1cgoA1 PRO 5 HB2 -0.08 0.05 0.01 -0.04 2.28 2.23 1cgoA1 PRO 5 HB3 -0.09 0.23 0.23 -0.04 2.02 2.36 1cgoA1 PRO 5 HG2 -0.05 -0.04 0.15 -0.04 2.03 2.04 1cgoA1 PRO 5 HG3 -0.06 0.15 0.16 -0.04 2.03 2.24 1cgoA1 PRO 5 HD2 -0.02 0.05 0.28 -0.04 3.68 3.95 1cgoA1 PRO 5 HD3 -0.02 0.26 0.14 -0.04 3.65 3.98 1cgoA1 GLU 6 H -0.04 0.15 -0.21 -0.55 8.60 7.94 1cgoA1 GLU 6 HA -0.07 0.09 0.34 -0.75 4.29 3.89 1cgoA1 GLU 6 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.01 1cgoA1 GLU 6 HB3 -0.03 0.02 0.00 -0.04 1.99 1.94 1cgoA1 GLU 6 HG2 -0.03 0.03 0.03 -0.04 2.34 2.34 1cgoA1 GLU 6 HG3 -0.04 0.02 0.05 -0.04 2.34 2.34 1cgoA1 ASP 7 H -0.05 0.32 -0.44 -0.55 8.40 7.68 1cgoA1 ASP 7 HA -0.06 0.07 0.56 -0.75 4.63 4.46 1cgoA1 ASP 7 HB2 0.07 0.15 0.10 -0.04 2.71 2.99 1cgoA1 ASP 7 HB3 0.12 0.04 0.07 -0.04 2.70 2.89 1cgoA1 ALA 8 H -0.31 0.35 -0.15 -0.55 8.40 7.74 1cgoA1 ALA 8 HA -1.70 0.05 0.60 -0.75 4.34 2.53 1cgoA1 ALA 8 HB3 -0.46 0.09 0.14 -0.04 1.41 1.14 1cgoA1 VAL 9 H -0.21 0.42 -0.10 -0.55 8.24 7.80 1cgoA1 VAL 9 HA -0.17 0.11 0.36 -0.75 4.13 3.67 1cgoA1 VAL 9 HB -0.09 0.05 0.14 -0.04 2.12 2.18 1cgoA1 VAL 9 HG13 -0.04 -0.04 -0.10 -0.04 0.97 0.75 1cgoA1 VAL 9 HG23 -0.06 0.06 -0.14 -0.04 0.95 0.77 1cgoA1 LYS 10 H -0.12 0.49 -0.16 -0.55 8.42 8.07 1cgoA1 LYS 10 HA -0.06 -0.00 0.41 -0.75 4.32 3.92 1cgoA1 LYS 10 HB2 -0.04 -0.02 0.12 -0.04 1.87 1.89 1cgoA1 LYS 10 HB3 -0.05 0.09 0.20 -0.04 1.79 1.98 1cgoA1 LYS 10 HG2 -0.01 0.04 -0.20 -0.04 1.46 1.25 1cgoA1 LYS 10 HG3 -0.03 -0.05 0.02 -0.04 1.46 1.36 1cgoA1 TYR 11 H -0.11 0.47 -0.28 -0.55 8.29 7.82 1cgoA1 TYR 11 HA -0.07 -0.01 0.49 -0.75 4.56 4.23 1cgoA1 TYR 11 HB2 -0.02 0.00 0.15 -0.04 3.06 3.15 1cgoA1 TYR 11 HB3 -0.45 0.13 0.25 -0.04 2.98 2.87 1cgoA1 TYR 11 HD2 0.03 0.02 -0.15 -0.04 7.15 7.01 1cgoA1 TYR 11 HE2 0.02 0.07 -0.10 -0.04 6.85 6.79 1cgoA1 ARG 12 H -0.09 0.67 -0.03 -0.55 8.46 8.46 1cgoA1 ARG 12 HA -0.08 0.02 0.43 -0.75 4.34 3.95 1cgoA1 ARG 12 HB2 -0.31 -0.08 0.05 -0.04 1.90 1.51 1cgoA1 ARG 12 HB3 -0.34 0.10 0.12 -0.04 1.80 1.64 1cgoA1 ARG 12 HG2 -0.24 0.13 0.20 -0.04 1.67 1.72 1cgoA1 ARG 12 HG3 -0.22 -0.11 -0.13 -0.04 1.67 1.16 1cgoA1 ARG 12 HD2 -2.05 -0.06 -0.12 -0.04 3.22 0.95 1cgoA1 ARG 12 HD3 -0.65 0.30 -0.06 -0.04 3.22 2.77 1cgoA1 GLN 13 H -0.10 0.59 -0.16 -0.55 8.47 8.26 1cgoA1 GLN 13 HA -0.04 0.02 0.51 -0.75 4.36 4.10 1cgoA1 GLN 13 HB2 -0.06 0.11 0.16 -0.04 2.15 2.32 1cgoA1 GLN 13 HB3 -0.03 -0.06 0.02 -0.04 2.02 1.91 1cgoA1 GLN 13 HG2 -0.01 -0.05 0.05 -0.04 2.40 2.35 1cgoA1 GLN 13 HG3 -0.05 0.11 0.09 -0.04 2.39 2.50 1cgoA1 GLN 13 HE21 -0.00 -0.03 0.04 -0.04 6.97 6.93 1cgoA1 GLN 13 HE22 0.01 -0.11 0.08 -0.04 7.69 7.63 1cgoA1 SER 14 H -0.11 0.50 -0.26 -0.55 8.46 8.04 1cgoA1 SER 14 HA -0.07 -0.01 0.46 -0.75 4.49 4.13 1cgoA1 SER 14 HB2 -0.20 0.18 0.24 -0.04 3.95 4.12 1cgoA1 SER 14 HB3 -0.13 -0.08 0.00 -0.04 3.93 3.68 1cgoA1 ALA 15 H -0.26 0.75 -0.02 -0.55 8.40 8.32 1cgoA1 ALA 15 HA -0.18 -0.01 0.43 -0.75 4.34 3.83 1cgoA1 ALA 15 HB3 -0.30 0.03 0.07 -0.04 1.41 1.17 1cgoA1 LEU 16 H -0.10 0.57 -0.20 -0.55 8.37 8.08 1cgoA1 LEU 16 HA -0.04 0.01 0.44 -0.75 4.35 4.01 1cgoA1 LEU 16 HB2 -0.02 0.09 0.17 -0.04 1.64 1.85 1cgoA1 LEU 16 HB3 0.03 -0.06 0.02 -0.04 1.64 1.59 1cgoA1 LEU 16 HG -0.12 0.03 0.06 -0.04 1.64 1.57 1cgoA1 LEU 16 HD13 0.14 -0.01 -0.07 -0.04 0.93 0.96 1cgoA1 LEU 16 HD23 -0.00 -0.02 -0.00 -0.04 0.89 0.83 1cgoA1 THR 17 H -0.03 0.55 -0.24 -0.55 8.28 8.00 1cgoA1 THR 17 HA 0.02 -0.01 0.46 -0.75 4.39 4.11 1cgoA1 THR 17 HB -0.02 0.17 0.24 -0.04 4.32 4.67 1cgoA1 THR 17 HG23 0.01 -0.03 -0.09 -0.04 1.22 1.06 1cgoA1 LEU 18 H -0.01 0.58 -0.10 -0.55 8.37 8.30 1cgoA1 LEU 18 HA 0.09 -0.02 0.42 -0.75 4.35 4.09 1cgoA1 LEU 18 HB2 0.00 0.18 0.19 -0.04 1.64 1.97 1cgoA1 LEU 18 HB3 0.10 -0.06 0.01 -0.04 1.64 1.64 1cgoA1 LEU 18 HG -0.02 0.20 0.09 -0.04 1.64 1.86 1cgoA1 LEU 18 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 1cgoA1 LEU 18 HD23 0.06 -0.03 -0.01 -0.04 0.89 0.87 1cgoA1 MET 19 H 0.04 0.59 -0.20 -0.55 8.47 8.36 1cgoA1 MET 19 HA 0.16 -0.02 0.40 -0.75 4.52 4.31 1cgoA1 MET 19 HB2 0.05 0.10 0.04 -0.04 2.15 2.30 1cgoA1 MET 19 HB3 0.05 0.10 0.15 -0.04 2.03 2.29 1cgoA1 MET 19 HG2 0.13 -0.05 -0.12 -0.04 2.63 2.55 1cgoA1 MET 19 HG3 0.20 -0.01 -0.02 -0.04 2.56 2.69 1cgoA1 MET 19 HE3 -0.04 -0.00 -0.15 -0.04 2.10 1.87 1cgoA1 ALA 20 H 0.09 0.63 -0.15 -0.55 8.40 8.42 1cgoA1 ALA 20 HA 0.17 -0.04 0.42 -0.75 4.34 4.14 1cgoA1 ALA 20 HB3 0.08 0.05 0.14 -0.04 1.41 1.64 1cgoA1 SER 21 H 0.10 0.50 -0.25 -0.55 8.46 8.26 1cgoA1 SER 21 HA 0.03 0.01 0.43 -0.75 4.49 4.21 1cgoA1 SER 21 HB2 0.01 -0.00 0.09 -0.04 3.95 4.00 1cgoA1 SER 21 HB3 0.01 0.12 0.18 -0.04 3.93 4.20 1cgoA1 HIS 22 H 0.20 0.61 -0.03 -0.55 8.41 8.65 1cgoA1 HIS 22 HA 0.09 0.01 0.47 -0.75 4.63 4.45 1cgoA1 HIS 22 HB2 0.11 0.10 0.12 -0.04 3.26 3.55 1cgoA1 HIS 22 HB3 0.11 -0.04 0.05 -0.04 3.20 3.27 1cgoA1 HIS 22 HD2 0.04 0.17 0.04 -0.04 6.97 7.18 1cgoA1 HIS 22 HE1 0.03 -0.03 -0.00 -0.04 7.75 7.70 1cgoA1 PHE 23 H 0.32 0.45 -0.34 -0.55 8.34 8.23 1cgoA1 PHE 23 HA 0.19 0.09 0.71 -0.75 4.62 4.86 1cgoA1 PHE 23 HB2 0.12 0.01 0.04 -0.04 3.15 3.29 1cgoA1 PHE 23 HB3 0.10 0.05 0.17 -0.04 3.06 3.34 1cgoA1 PHE 23 HD2 0.03 0.01 -0.04 -0.04 7.28 7.24 1cgoA1 PHE 23 HE2 -0.34 -0.02 -0.01 -0.04 7.38 6.97 1cgoA1 PHE 23 HZ -0.89 0.06 0.03 -0.04 7.32 6.48 1cgoA1 GLY 24 H 0.28 0.73 0.12 -0.55 8.43 9.01 1cgoA1 GLY 24 HA2 0.06 -0.03 0.37 -0.51 4.01 3.90 1cgoA1 GLY 24 HA3 0.13 0.10 0.37 -0.51 4.01 4.10 1cgoA1 ARG 25 H 0.03 0.49 -0.40 -0.55 8.46 8.03 1cgoA1 ARG 25 HA -0.02 0.03 0.46 -0.75 4.34 4.06 1cgoA1 ARG 25 HB2 -0.03 -0.09 0.12 -0.04 1.90 1.86 1cgoA1 ARG 25 HB3 -0.05 0.09 0.12 -0.04 1.80 1.91 1cgoA1 ARG 25 HG2 0.00 0.16 -0.03 -0.04 1.67 1.76 1cgoA1 ARG 25 HG3 -0.00 -0.07 -0.24 -0.04 1.67 1.31 1cgoA1 ARG 25 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.13 1cgoA1 ARG 25 HD3 -0.05 -0.08 -0.02 -0.04 3.22 3.02 1cgoA1 MET 26 H -0.03 0.56 -0.48 -0.55 8.47 7.97 1cgoA1 MET 26 HA -0.10 0.09 0.75 -0.75 4.52 4.51 1cgoA1 MET 26 HB2 -0.12 0.15 0.05 -0.04 2.15 2.20 1cgoA1 MET 26 HB3 -0.18 -0.13 0.10 -0.04 2.03 1.77 1cgoA1 MET 26 HG2 0.02 -0.07 -0.10 -0.04 2.63 2.44 1cgoA1 MET 26 HG3 0.06 0.25 0.02 -0.04 2.56 2.85 1cgoA1 MET 26 HE3 0.24 0.03 0.06 -0.04 2.10 2.39 1cgoA1 THR 27 H -0.12 0.49 -0.22 -0.55 8.28 7.88 1cgoA1 THR 27 HA -0.49 0.00 0.35 -0.75 4.39 3.50 1cgoA1 THR 27 HB -0.04 0.08 0.11 -0.04 4.32 4.43 1cgoA1 THR 27 HG23 -0.00 -0.02 -0.04 -0.04 1.22 1.12 1cgoA1 PRO 28 HA -0.07 0.06 0.36 -0.51 4.44 4.28 1cgoA1 PRO 28 HB2 -0.04 0.03 -0.11 -0.04 2.28 2.12 1cgoA1 PRO 28 HB3 -0.04 0.03 0.00 -0.04 2.02 1.98 1cgoA1 PRO 28 HG2 -0.04 0.10 0.02 -0.04 2.03 2.07 1cgoA1 PRO 28 HG3 -0.03 0.03 0.01 -0.04 2.03 2.00 1cgoA1 PRO 28 HD2 -0.08 0.30 -0.27 -0.04 3.68 3.59 1cgoA1 PRO 28 HD3 -0.05 0.14 0.06 -0.04 3.65 3.75 1cgoA1 VAL 29 H -0.13 0.29 -0.43 -0.55 8.24 7.43 1cgoA1 VAL 29 HA -0.05 0.14 0.34 -0.75 4.13 3.81 1cgoA1 VAL 29 HB -0.12 0.11 0.10 -0.04 2.12 2.18 1cgoA1 VAL 29 HG13 0.03 -0.01 -0.21 -0.04 0.97 0.74 1cgoA1 VAL 29 HG23 -0.01 0.02 -0.04 -0.04 0.95 0.87 1cgoA1 VAL 30 H -0.30 0.58 -0.02 -0.55 8.24 7.95 1cgoA1 VAL 30 HA -0.25 0.01 0.52 -0.75 4.13 3.65 1cgoA1 VAL 30 HB -0.69 0.20 0.14 -0.04 2.12 1.73 1cgoA1 VAL 30 HG13 -0.40 -0.01 -0.10 -0.04 0.97 0.42 1cgoA1 VAL 30 HG23 -0.51 -0.04 -0.06 -0.04 0.95 0.30 1cgoA1 LYS 31 H -0.16 0.44 -0.29 -0.55 8.42 7.85 1cgoA1 LYS 31 HA -0.08 0.12 0.70 -0.75 4.32 4.30 1cgoA1 LYS 31 HB2 -0.07 -0.04 0.04 -0.04 1.87 1.77 1cgoA1 LYS 31 HB3 -0.04 -0.04 0.13 -0.04 1.79 1.79 1cgoA1 LYS 31 HG2 -0.06 -0.03 -0.04 -0.04 1.46 1.28 1cgoA1 LYS 31 HG3 -0.11 0.29 0.01 -0.04 1.46 1.62 1cgoA1 GLY 32 H -0.09 0.31 -0.48 -0.55 8.43 7.62 1cgoA1 GLY 32 HA2 -0.04 0.04 0.33 -0.51 4.01 3.83 1cgoA1 GLY 32 HA3 -0.04 0.06 0.52 -0.51 4.01 4.03 1cgoA1 GLN 33 H -0.05 0.29 -0.16 -0.55 8.47 8.01 1cgoA1 GLN 33 HA -0.02 0.12 0.58 -0.75 4.36 4.29 1cgoA1 GLN 33 HB2 -0.03 -0.05 0.05 -0.04 2.15 2.08 1cgoA1 GLN 33 HB3 -0.02 -0.04 0.09 -0.04 2.02 2.00 1cgoA1 GLN 33 HG2 -0.02 0.02 -0.11 -0.04 2.40 2.26 1cgoA1 GLN 33 HG3 -0.03 0.04 -0.18 -0.04 2.39 2.18 1cgoA1 GLN 33 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1cgoA1 GLN 33 HE22 -0.01 0.01 -0.02 -0.04 7.69 7.63 1cgoA1 ALA 34 H -0.03 0.33 -0.19 -0.55 8.40 7.97 1cgoA1 ALA 34 HA -0.01 0.17 0.74 -0.75 4.34 4.48 1cgoA1 ALA 34 HB3 -0.02 -0.02 -0.15 -0.04 1.41 1.18 1cgoA1 PRO 35 HA 0.04 0.13 0.52 -0.51 4.44 4.61 1cgoA1 PRO 35 HB2 0.01 -0.01 -0.13 -0.04 2.28 2.11 1cgoA1 PRO 35 HB3 0.01 0.05 0.06 -0.04 2.02 2.10 1cgoA1 PRO 35 HG2 -0.00 -0.01 0.02 -0.04 2.03 2.00 1cgoA1 PRO 35 HG3 -0.00 0.05 0.04 -0.04 2.03 2.08 1cgoA1 PRO 35 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 1cgoA1 PRO 35 HD3 -0.00 0.18 0.13 -0.04 3.65 3.92 1cgoA1 TYR 36 H 0.12 0.17 0.16 -0.55 8.29 8.20 1cgoA1 TYR 36 HA -0.03 0.17 0.86 -0.75 4.56 4.81 1cgoA1 TYR 36 HB2 -0.04 0.14 0.04 -0.04 3.06 3.16 1cgoA1 TYR 36 HB3 -0.02 -0.01 0.19 -0.04 2.98 3.09 1cgoA1 TYR 36 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 1cgoA1 TYR 36 HE2 -0.01 0.09 -0.15 -0.04 6.85 6.74 1cgoA1 ASP 37 H -0.07 0.29 0.09 -0.55 8.40 8.16 1cgoA1 ASP 37 HA -0.28 0.20 0.92 -0.75 4.63 4.72 1cgoA1 ASP 37 HB2 -0.08 0.11 -0.05 -0.04 2.71 2.65 1cgoA1 ASP 37 HB3 -0.08 -0.05 0.18 -0.04 2.70 2.71 1cgoA1 ALA 38 H -0.53 0.27 0.10 -0.55 8.40 7.69 1cgoA1 ALA 38 HA -0.48 0.07 0.33 -0.75 4.34 3.50 1cgoA1 ALA 38 HB3 -0.17 0.05 0.09 -0.04 1.41 1.35 1cgoA1 ALA 39 H -0.12 0.09 -0.13 -0.55 8.40 7.69 1cgoA1 ALA 39 HA -0.03 0.14 0.55 -0.75 4.34 4.25 1cgoA1 ALA 39 HB3 -0.04 0.02 0.07 -0.04 1.41 1.42 1cgoA1 GLN 40 H -0.06 0.09 -0.15 -0.55 8.47 7.80 1cgoA1 GLN 40 HA 0.00 0.06 0.37 -0.75 4.36 4.04 1cgoA1 GLN 40 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.18 1cgoA1 GLN 40 HB3 -0.03 0.08 0.17 -0.04 2.02 2.20 1cgoA1 GLN 40 HG2 0.02 0.03 -0.28 -0.04 2.40 2.13 1cgoA1 GLN 40 HG3 0.01 -0.01 0.01 -0.04 2.39 2.37 1cgoA1 GLN 40 HE21 0.00 0.03 -0.01 -0.04 6.97 6.95 1cgoA1 GLN 40 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1cgoA1 ILE 41 H -0.00 0.42 -0.16 -0.55 8.25 7.95 1cgoA1 ILE 41 HA 0.07 0.07 0.46 -0.75 4.18 4.03 1cgoA1 ILE 41 HB 0.18 0.09 0.09 -0.04 1.89 2.21 1cgoA1 ILE 41 HG12 0.15 0.04 0.03 -0.04 1.49 1.67 1cgoA1 ILE 41 HG13 0.33 -0.01 -0.04 -0.04 1.21 1.45 1cgoA1 ILE 41 HG23 0.13 -0.00 -0.15 -0.04 0.93 0.86 1cgoA1 ILE 41 HD13 0.07 0.01 -0.04 -0.04 0.88 0.88 1cgoA1 LYS 42 H 0.03 0.65 -0.04 -0.55 8.42 8.51 1cgoA1 LYS 42 HA 0.05 -0.01 0.38 -0.75 4.32 3.98 1cgoA1 LYS 42 HB2 0.03 0.17 0.14 -0.04 1.87 2.17 1cgoA1 LYS 42 HB3 0.01 0.07 0.17 -0.04 1.79 2.01 1cgoA1 LYS 42 HG2 0.02 -0.04 -0.18 -0.04 1.46 1.22 1cgoA1 LYS 42 HG3 0.03 -0.03 -0.06 -0.04 1.46 1.36 1cgoA1 ALA 43 H 0.03 0.55 -0.18 -0.55 8.40 8.25 1cgoA1 ALA 43 HA 0.02 0.02 0.52 -0.75 4.34 4.15 1cgoA1 ALA 43 HB3 0.02 0.02 0.09 -0.04 1.41 1.50 1cgoA1 ASN 44 H 0.06 0.51 -0.12 -0.55 8.53 8.43 1cgoA1 ASN 44 HA 0.11 0.01 0.49 -0.75 4.76 4.61 1cgoA1 ASN 44 HB2 0.10 0.03 0.15 -0.04 2.88 3.11 1cgoA1 ASN 44 HB3 0.10 0.08 0.19 -0.04 2.79 3.12 1cgoA1 ASN 44 HD21 0.19 0.44 0.12 -0.04 7.03 7.74 1cgoA1 ASN 44 HD22 0.14 -0.05 -0.06 -0.04 7.74 7.73 1cgoA1 VAL 45 H 0.08 0.63 -0.07 -0.55 8.24 8.33 1cgoA1 VAL 45 HA 0.11 0.02 0.42 -0.75 4.13 3.93 1cgoA1 VAL 45 HB 0.07 0.10 0.13 -0.04 2.12 2.38 1cgoA1 VAL 45 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.84 1cgoA1 VAL 45 HG23 0.11 0.03 -0.00 -0.04 0.95 1.05 1cgoA1 GLU 46 H 0.04 0.47 -0.30 -0.55 8.60 8.26 1cgoA1 GLU 46 HA 0.02 0.01 0.39 -0.75 4.29 3.96 1cgoA1 VAL 47 H 0.00 0.44 -0.17 -0.55 8.24 7.96 1cgoA1 VAL 47 HA -0.06 -0.01 0.41 -0.75 4.13 3.72 1cgoA1 VAL 47 HB -0.11 0.21 0.24 -0.04 2.12 2.41 1cgoA1 VAL 47 HG13 -0.47 -0.02 -0.10 -0.04 0.97 0.34 1cgoA1 VAL 47 HG23 -0.05 0.01 0.07 -0.04 0.95 0.95 1cgoA1 LEU 48 H 0.02 0.67 -0.06 -0.55 8.37 8.45 1cgoA1 LEU 48 HA 0.05 -0.02 0.36 -0.75 4.35 3.98 1cgoA1 LEU 48 HB2 0.18 0.06 0.03 -0.04 1.64 1.87 1cgoA1 LEU 48 HB3 0.11 0.11 0.13 -0.04 1.64 1.95 1cgoA1 LEU 48 HG 0.14 -0.02 -0.21 -0.04 1.64 1.51 1cgoA1 LEU 48 HD13 0.23 -0.02 0.00 -0.04 0.93 1.10 1cgoA1 LEU 48 HD23 0.31 0.01 -0.09 -0.04 0.89 1.08 1cgoA1 LYS 49 H 0.03 0.51 -0.36 -0.55 8.42 8.05 1cgoA1 LYS 49 HA 0.03 -0.00 0.39 -0.75 4.32 3.98 1cgoA1 LYS 49 HB2 0.02 0.06 0.09 -0.04 1.87 2.00 1cgoA1 LYS 49 HB3 0.02 0.15 0.14 -0.04 1.79 2.06 1cgoA1 LYS 49 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.38 1cgoA1 LYS 49 HG3 -0.00 -0.03 -0.05 -0.04 1.46 1.34 1cgoA1 THR 50 H 0.01 0.43 -0.17 -0.55 8.28 8.00 1cgoA1 THR 50 HA 0.03 0.03 0.53 -0.75 4.39 4.22 1cgoA1 THR 50 HB -0.01 0.15 0.24 -0.04 4.32 4.65 1cgoA1 THR 50 HG23 0.01 -0.03 -0.08 -0.04 1.22 1.08 1cgoA1 LEU 51 H 0.00 0.61 -0.05 -0.55 8.37 8.38 1cgoA1 LEU 51 HA -0.00 0.01 0.34 -0.75 4.35 3.94 1cgoA1 LEU 51 HB2 0.03 0.09 0.09 -0.04 1.64 1.82 1cgoA1 LEU 51 HB3 0.01 -0.04 -0.00 -0.04 1.64 1.57 1cgoA1 LEU 51 HG -0.07 0.11 0.06 -0.04 1.64 1.70 1cgoA1 LEU 51 HD13 -0.14 -0.03 -0.19 -0.04 0.93 0.53 1cgoA1 LEU 51 HD23 -0.05 -0.02 -0.00 -0.04 0.89 0.78 1cgoA1 THR 52 H 0.10 0.52 -0.34 -0.55 8.28 8.00 1cgoA1 THR 52 HA 0.25 0.01 0.40 -0.75 4.39 4.29 1cgoA1 THR 52 HB 0.44 -0.09 0.07 -0.04 4.32 4.71 1cgoA1 THR 52 HG23 0.26 0.08 0.04 -0.04 1.22 1.55 1cgoA1 ALA 53 H 0.12 0.41 -0.51 -0.55 8.40 7.88 1cgoA1 ALA 53 HA 0.42 0.10 0.75 -0.75 4.34 4.85 1cgoA1 ALA 53 HB3 0.13 0.03 0.08 -0.04 1.41 1.61 1cgoA1 LEU 54 H -0.00 0.46 -0.22 -0.55 8.37 8.05 1cgoA1 LEU 54 HA 0.06 0.03 0.49 -0.75 4.35 4.18 1cgoA1 LEU 54 HB2 -0.03 0.33 0.25 -0.04 1.64 2.14 1cgoA1 LEU 54 HB3 -0.02 -0.07 -0.06 -0.04 1.64 1.45 1cgoA1 LEU 54 HG 0.16 -0.06 0.01 -0.04 1.64 1.71 1cgoA1 LEU 54 HD13 0.07 0.02 -0.05 -0.04 0.93 0.93 1cgoA1 LEU 54 HD23 -0.01 -0.01 -0.01 -0.04 0.89 0.82 1cgoA1 PRO 55 HA -0.12 0.06 0.38 -0.51 4.44 4.25 1cgoA1 PRO 55 HB2 -1.32 0.03 -0.15 -0.04 2.28 0.79 1cgoA1 PRO 55 HB3 -0.37 0.04 0.06 -0.04 2.02 1.71 1cgoA1 PRO 55 HG2 -1.04 0.06 -0.02 -0.04 2.03 0.99 1cgoA1 PRO 55 HG3 -0.38 -0.01 -0.09 -0.04 2.03 1.51 1cgoA1 PRO 55 HD2 -0.76 0.21 -0.24 -0.04 3.68 2.85 1cgoA1 PRO 55 HD3 -0.27 0.34 0.14 -0.04 3.65 3.82 1cgoA1 TRP 56 H -1.37 0.24 -0.31 -0.55 7.97 5.98 1cgoA1 TRP 56 HA 0.51 0.05 0.36 -0.75 4.62 4.79 1cgoA1 TRP 56 HB2 0.13 0.05 -0.02 -0.04 3.23 3.35 1cgoA1 TRP 56 HB3 0.15 -0.02 0.02 -0.04 3.23 3.33 1cgoA1 TRP 56 HD1 0.10 0.07 0.04 -0.04 7.22 7.39 1cgoA1 TRP 56 HE1 0.20 0.54 0.20 -0.04 10.20 11.10 1cgoA1 TRP 56 HE3 0.17 0.01 -0.09 -0.04 7.59 7.64 1cgoA1 TRP 56 HZ2 -0.14 0.03 0.02 -0.04 7.44 7.31 1cgoA1 TRP 56 HZ3 -0.03 -0.00 -0.09 -0.04 7.13 6.97 1cgoA1 TRP 56 HH2 -0.23 -0.01 -0.03 -0.04 7.19 6.88 1cgoA1 ALA 57 H 0.19 0.27 -0.22 -0.55 8.40 8.10 1cgoA1 ALA 57 HA 0.19 0.04 0.40 -0.75 4.34 4.22 1cgoA1 ALA 57 HB3 0.08 0.03 0.06 -0.04 1.41 1.53 1cgoA1 ALA 58 H 0.10 0.47 -0.54 -0.55 8.40 7.89 1cgoA1 ALA 58 HA 0.15 0.11 0.77 -0.75 4.34 4.61 1cgoA1 ALA 58 HB3 -0.19 0.02 0.15 -0.04 1.41 1.35 1cgoA1 PHE 59 H 0.27 0.41 -0.51 -0.55 8.34 7.96 1cgoA1 PHE 59 HA 0.20 0.19 0.83 -0.75 4.62 5.08 1cgoA1 PHE 59 HB2 0.02 0.16 0.10 -0.04 3.15 3.39 1cgoA1 PHE 59 HB3 -0.48 -0.08 0.15 -0.04 3.06 2.60 1cgoA1 PHE 59 HD2 -0.02 0.01 -0.06 -0.04 7.28 7.17 1cgoA1 PHE 59 HE2 0.01 -0.06 -0.14 -0.04 7.38 7.14 1cgoA1 PHE 59 HZ 0.11 -0.04 -0.09 -0.04 7.32 7.25 1cgoA1 GLY 60 H 0.23 0.13 -0.39 -0.55 8.43 7.85 1cgoA1 GLY 60 HA2 0.24 0.09 0.50 -0.51 4.01 4.33 1cgoA1 GLY 60 HA3 0.20 0.08 0.27 -0.51 4.01 4.06 1cgoA1 PRO 61 HA 0.24 -0.03 0.45 -0.51 4.44 4.59 1cgoA1 PRO 61 HB2 0.07 0.04 0.04 -0.04 2.28 2.39 1cgoA1 PRO 61 HB3 0.11 0.01 0.12 -0.04 2.02 2.21 1cgoA1 PRO 61 HG2 0.09 0.04 0.10 -0.04 2.03 2.21 1cgoA1 PRO 61 HG3 0.14 0.04 0.10 -0.04 2.03 2.26 1cgoA1 PRO 61 HD2 0.14 0.12 0.20 -0.04 3.68 4.09 1cgoA1 PRO 61 HD3 0.18 0.16 0.19 -0.04 3.65 4.14 1cgoA1 GLY 62 H -0.20 0.09 0.20 -0.55 8.43 7.97 1cgoA1 GLY 62 HA2 -0.24 -0.04 0.36 -0.51 4.01 3.59 1cgoA1 GLY 62 HA3 -0.09 0.12 0.47 -0.51 4.01 4.01 1cgoA1 THR 63 H -0.10 0.45 -0.17 -0.55 8.28 7.92 1cgoA1 THR 63 HA -0.09 0.13 0.83 -0.75 4.39 4.51 1cgoA1 THR 63 HB 0.00 -0.04 0.11 -0.04 4.32 4.36 1cgoA1 THR 63 HG23 0.07 0.00 -0.28 -0.04 1.22 0.97 1cgoA1 GLU 64 H -0.61 -0.03 -0.49 -0.55 8.60 6.92 1cgoA1 GLU 64 HA -1.00 0.07 0.36 -0.75 4.29 2.96 1cgoA1 GLU 64 HB2 -0.39 -0.01 0.00 -0.04 2.09 1.65 1cgoA1 GLU 64 HB3 -0.36 0.02 -0.01 -0.04 1.99 1.60 1cgoA1 GLU 64 HG2 -0.52 -0.00 0.02 -0.04 2.34 1.79 1cgoA1 GLU 64 HG3 -1.52 0.04 0.01 -0.04 2.34 0.83 1cgoA1 GLY 65 H -0.00 0.24 0.19 -0.55 8.43 8.31 1cgoA1 GLY 65 HA2 -0.02 -0.00 0.31 -0.51 4.01 3.79 1cgoA1 GLY 65 HA3 -0.04 0.15 0.74 -0.51 4.01 4.35 1cgoA1 GLY 66 H 0.00 0.08 0.16 -0.55 8.43 8.13 1cgoA1 GLY 66 HA2 0.02 0.04 0.35 -0.51 4.01 3.90 1cgoA1 GLY 66 HA3 0.04 0.06 0.48 -0.51 4.01 4.08 1cgoA1 ASP 67 H 0.07 0.15 0.17 -0.55 8.40 8.23 1cgoA1 ASP 67 HA 0.06 0.20 0.82 -0.75 4.63 4.95 1cgoA1 ASP 67 HB2 0.04 -0.01 0.12 -0.04 2.71 2.82 1cgoA1 ASP 67 HB3 0.04 0.06 0.20 -0.04 2.70 2.96 1cgoA1 ALA 68 H 0.18 0.30 -0.27 -0.55 8.40 8.07 1cgoA1 ALA 68 HA 0.19 0.19 0.83 -0.75 4.34 4.80 1cgoA1 ALA 68 HB3 0.42 0.02 0.10 -0.04 1.41 1.90 1cgoA1 ARG 69 H 0.16 0.66 0.23 -0.55 8.46 8.95 1cgoA1 ARG 69 HA 0.16 0.14 0.51 -0.75 4.34 4.40 1cgoA1 ARG 69 HB2 0.20 0.01 0.10 -0.04 1.90 2.18 1cgoA1 ARG 69 HB3 0.14 -0.13 0.04 -0.04 1.80 1.81 1cgoA1 ARG 69 HG2 0.09 -0.03 -0.24 -0.04 1.67 1.46 1cgoA1 ARG 69 HG3 0.11 0.01 -0.69 -0.04 1.67 1.06 1cgoA1 ARG 69 HD2 0.06 0.11 -0.04 -0.04 3.22 3.32 1cgoA1 ARG 69 HD3 0.06 -0.09 -0.06 -0.04 3.22 3.10 1cgoA1 PRO 70 HA 0.55 0.11 0.36 -0.51 4.44 4.95 1cgoA1 PRO 70 HB2 0.14 0.01 -0.05 -0.04 2.28 2.33 1cgoA1 PRO 70 HB3 0.10 0.04 0.12 -0.04 2.02 2.24 1cgoA1 PRO 70 HG2 0.08 0.04 0.08 -0.04 2.03 2.20 1cgoA1 PRO 70 HG3 0.07 0.07 0.09 -0.04 2.03 2.22 1cgoA1 PRO 70 HD2 0.12 0.10 0.20 -0.04 3.68 4.06 1cgoA1 PRO 70 HD3 0.13 0.24 0.22 -0.04 3.65 4.19 1cgoA1 GLU 71 H 0.19 0.18 -0.40 -0.55 8.60 8.02 1cgoA1 GLU 71 HA 0.15 -0.02 0.35 -0.75 4.29 4.01 1cgoA1 GLU 71 HB2 0.26 0.13 -0.01 -0.04 2.09 2.43 1cgoA1 GLU 71 HB3 0.28 0.01 0.00 -0.04 1.99 2.24 1cgoA1 GLU 71 HG2 0.08 0.08 0.02 -0.04 2.34 2.47 1cgoA1 GLU 71 HG3 0.10 -0.05 0.02 -0.04 2.34 2.37 1cgoA1 ILE 72 H 0.00 0.56 -0.44 -0.55 8.25 7.82 1cgoA1 ILE 72 HA -0.89 0.03 0.34 -0.75 4.18 2.90 1cgoA1 ILE 72 HB -1.08 0.12 0.05 -0.04 1.89 0.94 1cgoA1 ILE 72 HG12 -1.48 -0.04 0.03 -0.04 1.49 -0.04 1cgoA1 ILE 72 HG13 -0.36 -0.08 0.07 -0.04 1.21 0.80 1cgoA1 ILE 72 HG23 -2.12 -0.00 -0.15 -0.04 0.93 -1.38 1cgoA1 ILE 72 HD13 -0.38 0.05 0.07 -0.04 0.88 0.57 1cgoA1 TRP 73 H 0.25 0.41 -0.25 -0.55 7.97 7.84 1cgoA1 TRP 73 HA -0.08 0.14 0.63 -0.75 4.62 4.56 1cgoA1 TRP 73 HB2 -0.03 0.08 0.10 -0.04 3.23 3.34 1cgoA1 TRP 73 HB3 -0.02 -0.05 0.03 -0.04 3.23 3.15 1cgoA1 TRP 73 HD1 -0.01 -0.06 -0.10 -0.04 7.22 7.02 1cgoA1 TRP 73 HE1 0.03 0.42 -0.49 -0.04 10.20 10.12 1cgoA1 TRP 73 HE3 -0.04 0.02 0.05 -0.04 7.59 7.59 1cgoA1 TRP 73 HZ2 0.10 0.11 -0.26 -0.04 7.44 7.34 1cgoA1 TRP 73 HZ3 0.01 0.09 -0.36 -0.04 7.13 6.83 1cgoA1 TRP 73 HH2 0.11 0.08 -0.09 -0.04 7.19 7.25 1cgoA1 SER 74 H 0.17 0.27 0.01 -0.55 8.46 8.36 1cgoA1 SER 74 HA 0.10 0.07 0.47 -0.75 4.49 4.37 1cgoA1 SER 74 HB2 0.10 -0.00 0.04 -0.04 3.95 4.04 1cgoA1 SER 74 HB3 0.07 -0.00 0.04 -0.04 3.93 4.00 1cgoA1 ASP 75 H 0.05 0.60 -0.17 -0.55 8.40 8.34 1cgoA1 ASP 75 HA 0.05 0.08 0.72 -0.75 4.63 4.73 1cgoA1 ASP 75 HB2 0.14 0.03 0.11 -0.04 2.71 2.95 1cgoA1 ASP 75 HB3 0.18 -0.04 0.20 -0.04 2.70 2.99 1cgoA1 ALA 76 H 0.00 0.30 -0.31 -0.55 8.40 7.84 1cgoA1 ALA 76 HA -0.11 0.30 0.41 -0.75 4.34 4.18 1cgoA1 ALA 76 HB3 -0.02 0.03 0.08 -0.04 1.41 1.46 1cgoA1 ALA 77 H 0.01 0.12 -0.20 -0.55 8.40 7.78 1cgoA1 ALA 77 HA -0.01 0.10 0.53 -0.75 4.34 4.21 1cgoA1 ALA 77 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1cgoA1 SER 78 H 0.03 0.16 -0.15 -0.55 8.46 7.97 1cgoA1 SER 78 HA 0.01 0.05 0.51 -0.75 4.49 4.31 1cgoA1 SER 78 HB2 0.18 0.15 0.09 -0.04 3.95 4.34 1cgoA1 SER 78 HB3 0.12 0.01 0.06 -0.04 3.93 4.08 1cgoA1 PHE 79 H 0.02 0.45 -0.21 -0.55 8.34 8.04 1cgoA1 PHE 79 HA -0.40 0.03 0.47 -0.75 4.62 3.96 1cgoA1 PHE 79 HB2 -0.78 0.05 0.10 -0.04 3.15 2.48 1cgoA1 PHE 79 HB3 -0.41 0.14 0.19 -0.04 3.06 2.94 1cgoA1 PHE 79 HD2 -0.97 0.01 -0.05 -0.04 7.28 6.23 1cgoA1 PHE 79 HE2 -0.37 0.01 -0.04 -0.04 7.38 6.94 1cgoA1 PHE 79 HZ -0.72 0.00 -0.06 -0.04 7.32 6.50 1cgoA1 LYS 80 H -0.05 0.61 -0.07 -0.55 8.42 8.35 1cgoA1 LYS 80 HA -0.30 0.01 0.43 -0.75 4.32 3.71 1cgoA1 LYS 80 HB2 -0.04 0.18 0.21 -0.04 1.87 2.18 1cgoA1 LYS 80 HB3 -0.08 0.07 0.16 -0.04 1.79 1.91 1cgoA1 LYS 80 HG2 -0.04 -0.01 0.01 -0.04 1.46 1.37 1cgoA1 LYS 80 HG3 -0.11 -0.07 -0.02 -0.04 1.46 1.22 1cgoA1 GLN 81 H -0.12 0.45 -0.27 -0.55 8.47 7.98 1cgoA1 GLN 81 HA -0.13 -0.02 0.40 -0.75 4.36 3.87 1cgoA1 LYS 82 H -0.23 0.48 -0.24 -0.55 8.42 7.87 1cgoA1 LYS 82 HA -0.18 -0.03 0.45 -0.75 4.32 3.81 1cgoA1 LYS 82 HB2 -0.31 0.16 0.24 -0.04 1.87 1.92 1cgoA1 LYS 82 HB3 -0.27 -0.05 0.05 -0.04 1.79 1.48 1cgoA1 LYS 82 HG2 -0.09 -0.08 0.00 -0.04 1.46 1.26 1cgoA1 LYS 82 HG3 0.02 0.11 0.05 -0.04 1.46 1.60 1cgoA1 LYS 82 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1cgoA1 LYS 82 HD3 -0.07 -0.06 -0.18 -0.04 1.68 1.32 1cgoA1 LYS 82 HE2 0.04 -0.01 -0.04 -0.04 2.99 2.94 1cgoA1 LYS 82 HE3 -0.10 0.09 -0.02 -0.04 2.99 2.91 1cgoA1 GLN 83 H -0.68 0.55 -0.11 -0.55 8.47 7.68 1cgoA1 GLN 83 HA -0.79 0.04 0.50 -0.75 4.36 3.35 1cgoA1 GLN 83 HB2 -1.70 -0.02 0.08 -0.04 2.15 0.47 1cgoA1 GLN 83 HB3 -0.86 0.10 0.18 -0.04 2.02 1.40 1cgoA1 GLN 83 HG2 -0.54 0.01 -0.42 -0.04 2.40 1.41 1cgoA1 GLN 83 HG3 -1.58 -0.01 -0.02 -0.04 2.39 0.74 1cgoA1 GLN 83 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1cgoA1 GLN 83 HE22 -0.15 -0.01 -0.04 -0.04 7.69 7.45 1cgoA1 GLN 84 H -0.30 0.72 0.02 -0.55 8.47 8.36 1cgoA1 GLN 84 HA -0.16 0.00 0.44 -0.75 4.36 3.88 1cgoA1 ALA 85 H -0.15 0.76 -0.05 -0.55 8.40 8.42 1cgoA1 ALA 85 HA -0.09 -0.03 0.38 -0.75 4.34 3.86 1cgoA1 ALA 85 HB3 -0.08 0.03 0.08 -0.04 1.41 1.40 1cgoA1 PHE 86 H -0.06 0.41 -0.45 -0.55 8.34 7.68 1cgoA1 PHE 86 HA -0.14 -0.01 0.47 -0.75 4.62 4.19 1cgoA1 PHE 86 HB2 -0.23 0.03 0.08 -0.04 3.15 2.99 1cgoA1 PHE 86 HB3 -0.33 0.19 0.26 -0.04 3.06 3.14 1cgoA1 PHE 86 HD2 -0.11 0.03 -0.00 -0.04 7.28 7.16 1cgoA1 PHE 86 HE2 0.06 0.04 -0.00 -0.04 7.38 7.44 1cgoA1 PHE 86 HZ 0.03 -0.02 -0.03 -0.04 7.32 7.26 1cgoA1 GLN 87 H -0.13 0.64 0.05 -0.55 8.47 8.49 1cgoA1 GLN 87 HA -0.43 0.03 0.46 -0.75 4.36 3.66 1cgoA1 GLN 87 HB2 -0.11 0.05 0.16 -0.04 2.15 2.22 1cgoA1 GLN 87 HB3 -0.07 -0.06 0.05 -0.04 2.02 1.89 1cgoA1 GLN 87 HG2 0.06 -0.02 -0.01 -0.04 2.40 2.39 1cgoA1 GLN 87 HG3 -0.06 0.26 0.08 -0.04 2.39 2.63 1cgoA1 GLN 87 HE21 0.12 -0.02 -0.00 -0.04 6.97 7.03 1cgoA1 GLN 87 HE22 -0.18 -0.02 -0.12 -0.04 7.69 7.33 1cgoA1 ASP 88 H -0.14 0.65 -0.25 -0.55 8.40 8.11 1cgoA1 ASP 88 HA -0.09 0.01 0.52 -0.75 4.63 4.31 1cgoA1 ASP 88 HB2 -0.09 0.16 0.18 -0.04 2.71 2.92 1cgoA1 ASP 88 HB3 -0.07 -0.07 -0.01 -0.04 2.70 2.51 1cgoA1 ASN 89 H -0.16 0.59 -0.16 -0.55 8.53 8.25 1cgoA1 ASN 89 HA -0.07 -0.01 0.54 -0.75 4.76 4.46 1cgoA1 ASN 89 HB2 -0.14 0.19 0.21 -0.04 2.88 3.09 1cgoA1 ASN 89 HB3 -0.09 -0.09 -0.07 -0.04 2.79 2.50 1cgoA1 ASN 89 HD21 -0.04 -0.10 -0.01 -0.04 7.03 6.84 1cgoA1 ASN 89 HD22 -0.05 0.18 -0.01 -0.04 7.74 7.81 1cgoA1 ILE 90 H -0.32 0.50 -0.29 -0.55 8.25 7.59 1cgoA1 ILE 90 HA -0.14 -0.01 0.45 -0.75 4.18 3.73 1cgoA1 ILE 90 HB -0.28 0.26 0.20 -0.04 1.89 2.02 1cgoA1 ILE 90 HG12 -1.05 0.22 0.04 -0.04 1.49 0.66 1cgoA1 ILE 90 HG13 -0.63 0.00 -0.02 -0.04 1.21 0.52 1cgoA1 ILE 90 HG23 -0.07 -0.02 -0.11 -0.04 0.93 0.69 1cgoA1 ILE 90 HD13 -0.15 -0.03 -0.04 -0.04 0.88 0.62 1cgoA1 VAL 91 H -0.11 0.41 -0.26 -0.55 8.24 7.73 1cgoA1 VAL 91 HA -0.03 0.01 0.42 -0.75 4.13 3.78 1cgoA1 VAL 91 HB -0.05 0.19 0.22 -0.04 2.12 2.44 1cgoA1 VAL 91 HG13 -0.02 -0.03 -0.05 -0.04 0.97 0.83 1cgoA1 VAL 91 HG23 -0.04 0.05 0.06 -0.04 0.95 0.97 1cgoA1 LYS 92 H -0.05 0.44 -0.31 -0.55 8.42 7.94 1cgoA1 LYS 92 HA -0.01 -0.01 0.37 -0.75 4.32 3.92 1cgoA1 LYS 92 HB2 -0.03 0.10 0.16 -0.04 1.87 2.06 1cgoA1 LYS 92 HB3 -0.02 0.16 0.16 -0.04 1.79 2.06 1cgoA1 LYS 92 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.34 1cgoA1 LYS 92 HG3 -0.01 -0.04 0.05 -0.04 1.46 1.43 1cgoA1 LYS 92 HD2 -0.01 -0.03 -0.00 -0.04 1.69 1.61 1cgoA1 LYS 92 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1cgoA1 LYS 92 HE2 0.00 0.00 0.01 -0.04 2.99 2.96 1cgoA1 LYS 92 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1cgoA1 LEU 93 H -0.01 0.53 -0.18 -0.55 8.37 8.16 1cgoA1 LEU 93 HA 0.05 -0.05 0.42 -0.75 4.35 4.02 1cgoA1 LEU 93 HB2 0.06 0.07 0.06 -0.04 1.64 1.79 1cgoA1 LEU 93 HB3 0.03 0.16 0.17 -0.04 1.64 1.96 1cgoA1 LEU 93 HG 0.10 -0.05 -0.19 -0.04 1.64 1.46 1cgoA1 LEU 93 HD13 0.18 -0.02 -0.06 -0.04 0.93 0.98 1cgoA1 LEU 93 HD23 0.20 0.01 -0.03 -0.04 0.89 1.03 1cgoA1 SER 94 H 0.01 0.63 -0.22 -0.55 8.46 8.34 1cgoA1 SER 94 HA 0.04 -0.03 0.42 -0.75 4.49 4.17 1cgoA1 SER 94 HB2 0.01 0.14 0.13 -0.04 3.95 4.19 1cgoA1 SER 94 HB3 0.00 0.21 0.17 -0.04 3.93 4.28 1cgoA1 ALA 95 H 0.01 0.55 -0.19 -0.55 8.40 8.22 1cgoA1 ALA 95 HA 0.02 0.01 0.40 -0.75 4.34 4.01 1cgoA1 ALA 95 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 1cgoA1 ALA 96 H 0.03 0.53 -0.19 -0.55 8.40 8.22 1cgoA1 ALA 96 HA 0.03 -0.00 0.38 -0.75 4.34 3.99 1cgoA1 ALA 96 HB3 0.03 -0.00 -0.06 -0.04 1.41 1.34 1cgoA1 ALA 97 H 0.05 0.69 -0.16 -0.55 8.40 8.44 1cgoA1 ALA 97 HA 0.10 -0.05 0.36 -0.75 4.34 4.00 1cgoA1 ALA 97 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1cgoA1 ASP 98 H 0.04 0.65 -0.12 -0.55 8.40 8.42 1cgoA1 ASP 98 HA 0.03 0.00 0.47 -0.75 4.63 4.38 1cgoA1 ASP 98 HB2 0.02 0.09 0.11 -0.04 2.71 2.89 1cgoA1 ASP 98 HB3 0.02 -0.07 0.06 -0.04 2.70 2.67 1cgoA1 ALA 99 H 0.04 0.39 -0.36 -0.55 8.40 7.93 1cgoA1 ALA 99 HA 0.03 0.10 0.61 -0.75 4.34 4.33 1cgoA1 ALA 99 HB3 0.03 -0.01 0.11 -0.04 1.41 1.49 1cgoA1 GLY 100 H 0.08 0.36 -0.52 -0.55 8.43 7.81 1cgoA1 GLY 100 HA2 0.21 -0.02 0.29 -0.51 4.01 3.98 1cgoA1 GLY 100 HA3 0.09 0.00 0.32 -0.51 4.01 3.91 1cgoA1 ASP 101 H 0.07 0.32 -0.20 -0.55 8.40 8.05 1cgoA1 ASP 101 HA 0.06 0.24 1.03 -0.75 4.63 5.21 1cgoA1 ASP 101 HB2 0.03 0.18 -0.01 -0.04 2.71 2.87 1cgoA1 ASP 101 HB3 0.01 -0.02 0.15 -0.04 2.70 2.80 1cgoA1 LEU 102 H -0.06 0.27 0.11 -0.55 8.37 8.14 1cgoA1 LEU 102 HA -0.45 0.09 0.31 -0.75 4.35 3.54 1cgoA1 LEU 102 HB2 -0.17 0.01 0.15 -0.04 1.64 1.59 1cgoA1 LEU 102 HB3 -0.16 0.05 -0.09 -0.04 1.64 1.40 1cgoA1 LEU 102 HG -0.84 -0.04 0.02 -0.04 1.64 0.74 1cgoA1 LEU 102 HD13 -0.11 0.04 0.02 -0.04 0.93 0.83 1cgoA1 LEU 102 HD23 -0.39 0.03 0.02 -0.04 0.89 0.50 1cgoA1 ASP 103 H -0.06 0.10 -0.18 -0.55 8.40 7.72 1cgoA1 ASP 103 HA -0.05 0.16 0.51 -0.75 4.63 4.49 1cgoA1 ASP 103 HB2 -0.02 -0.05 0.07 -0.04 2.71 2.67 1cgoA1 ASP 103 HB3 -0.02 0.05 -0.09 -0.04 2.70 2.60 1cgoA1 LYS 104 H -0.03 0.10 -0.16 -0.55 8.42 7.79 1cgoA1 LYS 104 HA -0.00 0.08 0.50 -0.75 4.32 4.15 1cgoA1 LYS 104 HB2 -0.00 0.14 0.17 -0.04 1.87 2.13 1cgoA1 LYS 104 HB3 0.01 0.01 0.03 -0.04 1.79 1.80 1cgoA1 LYS 104 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1cgoA1 LYS 104 HG3 0.00 -0.02 0.05 -0.04 1.46 1.46 1cgoA1 LEU 105 H -0.05 0.51 -0.18 -0.55 8.37 8.09 1cgoA1 LEU 105 HA 0.02 0.00 0.34 -0.75 4.35 3.96 1cgoA1 LEU 105 HB2 -0.09 0.11 -0.03 -0.04 1.64 1.59 1cgoA1 LEU 105 HB3 -0.18 0.10 0.08 -0.04 1.64 1.59 1cgoA1 LEU 105 HG -0.02 -0.02 -0.09 -0.04 1.64 1.47 1cgoA1 LEU 105 HD13 0.05 -0.00 -0.12 -0.04 0.93 0.82 1cgoA1 LEU 105 HD23 -0.18 0.00 -0.11 -0.04 0.89 0.56 1cgoA1 ARG 106 H -0.07 0.57 -0.15 -0.55 8.46 8.26 1cgoA1 ARG 106 HA -0.03 0.02 0.43 -0.75 4.34 4.00 1cgoA1 ARG 106 HB2 -0.07 0.22 0.27 -0.04 1.90 2.28 1cgoA1 ARG 106 HB3 -0.02 -0.00 0.09 -0.04 1.80 1.83 1cgoA1 ARG 106 HG2 -0.02 -0.08 0.00 -0.04 1.67 1.53 1cgoA1 ARG 106 HG3 -0.10 0.08 0.12 -0.04 1.67 1.74 1cgoA1 ARG 106 HD2 -0.04 0.01 0.04 -0.04 3.22 3.18 1cgoA1 ARG 106 HD3 -0.08 0.05 0.06 -0.04 3.22 3.22 1cgoA1 ALA 107 H 0.01 0.46 -0.19 -0.55 8.40 8.14 1cgoA1 ALA 107 HA 0.05 0.01 0.41 -0.75 4.34 4.06 1cgoA1 ALA 107 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 1cgoA1 ALA 108 H 0.05 0.63 -0.10 -0.55 8.40 8.44 1cgoA1 ALA 108 HA 0.05 0.01 0.48 -0.75 4.34 4.12 1cgoA1 ALA 108 HB3 0.06 0.01 0.02 -0.04 1.41 1.46 1cgoA1 PHE 109 H 0.22 0.75 -0.13 -0.55 8.34 8.63 1cgoA1 PHE 109 HA 0.17 -0.02 0.41 -0.75 4.62 4.42 1cgoA1 PHE 109 HB2 -0.02 0.06 0.11 -0.04 3.15 3.26 1cgoA1 PHE 109 HB3 -0.01 0.16 0.17 -0.04 3.06 3.33 1cgoA1 PHE 109 HD2 -0.08 0.02 -0.10 -0.04 7.28 7.08 1cgoA1 PHE 109 HE2 -0.48 0.10 -0.04 -0.04 7.38 6.92 1cgoA1 PHE 109 HZ -0.61 -0.01 -0.09 -0.04 7.32 6.57 1cgoA1 GLY 110 H 0.19 0.49 -0.23 -0.55 8.43 8.34 1cgoA1 GLY 110 HA2 0.12 0.01 0.41 -0.51 4.01 4.03 1cgoA1 GLY 110 HA3 0.10 0.07 0.30 -0.51 4.01 3.98 1cgoA1 ASP 111 H 0.05 0.45 -0.17 -0.55 8.40 8.18 1cgoA1 ASP 111 HA 0.01 -0.00 0.41 -0.75 4.63 4.29 1cgoA1 ASP 111 HB2 0.02 0.14 0.21 -0.04 2.71 3.03 1cgoA1 ASP 111 HB3 -0.01 -0.05 0.04 -0.04 2.70 2.64 1cgoA1 VAL 112 H 0.02 0.61 -0.11 -0.55 8.24 8.21 1cgoA1 VAL 112 HA -0.04 0.01 0.42 -0.75 4.13 3.76 1cgoA1 VAL 112 HB 0.08 0.11 0.15 -0.04 2.12 2.43 1cgoA1 VAL 112 HG13 -0.27 -0.01 -0.13 -0.04 0.97 0.51 1cgoA1 VAL 112 HG23 -0.03 0.01 -0.11 -0.04 0.95 0.78 1cgoA1 GLY 113 H -0.03 0.65 -0.11 -0.55 8.43 8.39 1cgoA1 GLY 113 HA2 -0.21 -0.02 0.36 -0.51 4.01 3.62 1cgoA1 GLY 113 HA3 0.01 0.09 0.31 -0.51 4.01 3.91 1cgoA1 ALA 114 H -0.02 0.63 -0.12 -0.55 8.40 8.35 1cgoA1 ALA 114 HA -0.03 -0.01 0.52 -0.75 4.34 4.07 1cgoA1 ALA 114 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1cgoA1 SER 115 H -0.04 0.48 -0.26 -0.55 8.46 8.09 1cgoA1 SER 115 HA -0.06 -0.03 0.44 -0.75 4.49 4.09 1cgoA1 SER 115 HB2 0.04 0.23 0.29 -0.04 3.95 4.46 1cgoA1 SER 115 HB3 0.20 -0.04 -0.13 -0.04 3.93 3.91 1cgoA1 CYS 116 H -0.14 0.51 -0.03 -0.55 8.50 8.28 1cgoA1 CYS 116 HA -0.45 0.03 0.50 -0.75 4.58 3.90 1cgoA1 CYS 116 HB2 -0.23 0.06 0.10 -0.04 2.97 2.86 1cgoA1 CYS 116 HB3 -0.37 -0.05 0.01 -0.04 2.97 2.52 1cgoA1 LYS 117 H -0.15 0.52 -0.15 -0.55 8.42 8.09 1cgoA1 LYS 117 HA -0.11 -0.01 0.41 -0.75 4.32 3.86 1cgoA1 LYS 117 HB2 -0.03 0.08 0.13 -0.04 1.87 2.01 1cgoA1 LYS 117 HB3 -0.04 0.06 0.06 -0.04 1.79 1.84 1cgoA1 LYS 117 HG2 0.02 -0.06 0.08 -0.04 1.46 1.46 1cgoA1 LYS 117 HG3 0.04 -0.01 0.03 -0.04 1.46 1.48 1cgoA1 ALA 118 H -0.10 0.59 -0.10 -0.55 8.40 8.23 1cgoA1 ALA 118 HA -0.06 -0.00 0.46 -0.75 4.34 3.98 1cgoA1 ALA 118 HB3 -0.08 0.03 0.12 -0.04 1.41 1.44 1cgoA1 CYS 119 H -0.18 0.47 -0.24 -0.55 8.50 8.00 1cgoA1 CYS 119 HA -0.00 0.02 0.50 -0.75 4.58 4.34 1cgoA1 CYS 119 HB2 -0.23 0.06 0.10 -0.04 2.97 2.86 1cgoA1 CYS 119 HB3 -0.25 0.13 0.15 -0.04 2.97 2.96 1cgoA1 HIS 120 H -0.20 0.50 -0.05 -0.55 8.41 8.12 1cgoA1 HIS 120 HA 0.04 -0.04 0.37 -0.75 4.63 4.25 1cgoA1 HIS 120 HB2 -0.01 0.08 0.12 -0.04 3.26 3.41 1cgoA1 HIS 120 HB3 0.01 -0.01 0.00 -0.04 3.20 3.16 1cgoA1 HIS 120 HD2 0.05 -0.06 -0.07 -0.04 6.97 6.84 1cgoA1 HIS 120 HE1 -0.03 -0.04 -0.05 -0.04 7.75 7.59 1cgoA1 ASP 121 H 0.02 0.48 -0.34 -0.55 8.40 8.01 1cgoA1 ASP 121 HA 0.01 0.02 0.40 -0.75 4.63 4.31 1cgoA1 ASP 121 HB2 -0.05 0.12 0.14 -0.04 2.71 2.88 1cgoA1 ASP 121 HB3 -0.04 -0.07 -0.01 -0.04 2.70 2.54 1cgoA1 ALA 122 H -0.12 0.33 -0.17 -0.55 8.40 7.89 1cgoA1 ALA 122 HA -0.24 0.10 0.76 -0.75 4.34 4.21 1cgoA1 ALA 122 HB3 -0.64 -0.01 0.07 -0.04 1.41 0.78 1cgoA1 TYR 123 H 0.04 0.74 0.09 -0.55 8.29 8.61 1cgoA1 TYR 123 HA 0.03 0.14 1.00 -0.75 4.56 4.97 1cgoA1 TYR 123 HB2 0.11 0.12 0.01 -0.04 3.06 3.26 1cgoA1 TYR 123 HB3 0.00 -0.10 0.14 -0.04 2.98 2.98 1cgoA1 TYR 123 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.03 1cgoA1 TYR 123 HE2 -0.01 -0.01 -0.20 -0.04 6.85 6.59 1cgoA1 ARG 124 H 0.11 0.57 0.09 -0.55 8.46 8.68 1cgoA1 ARG 124 HA 0.12 0.22 1.18 -0.75 4.34 5.11 1cgoA1 ARG 124 HB2 0.10 -0.07 0.03 -0.04 1.90 1.93 1cgoA1 ARG 124 HB3 0.07 0.06 0.24 -0.04 1.80 2.12 1cgoA1 ARG 124 HG2 -0.05 -0.00 -0.15 -0.04 1.67 1.43 1cgoA1 ARG 124 HG3 0.01 0.13 -0.00 -0.04 1.67 1.76 1cgoA1 ARG 124 HD2 -0.10 -0.03 -0.02 -0.04 3.22 3.03 1cgoA1 ARG 124 HD3 -0.12 -0.04 -0.01 -0.04 3.22 3.00 1cgoA1 LYS 125 H 0.08 0.84 0.17 -0.55 8.42 8.96 1cgoA1 LYS 125 HA 0.04 0.08 0.20 -0.75 4.32 3.89 1cgoA1 LYS 125 HB2 0.04 -0.04 0.08 -0.04 1.87 1.91 1cgoA1 LYS 125 HB3 0.04 -0.02 0.03 -0.04 1.79 1.79 1cgoA1 LYS 125 HG2 0.07 -0.05 -0.14 -0.04 1.46 1.30 1cgoA1 LYS 125 HG3 0.09 0.07 -0.51 -0.04 1.46 1.07 1cgoA1 LYS 125 HD2 0.05 0.01 -0.02 -0.04 1.69 1.69 1cgoA1 LYS 125 HD3 0.04 -0.05 -0.04 -0.04 1.68 1.59 1cgoA1 LYS 125 HE2 0.10 -0.03 -0.14 -0.04 2.99 2.88 1cgoA1 LYS 125 HE3 0.09 0.15 -0.16 -0.04 2.99 3.03