============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 15 0.900 -20.002 -8.126 8.131 -99.200 -91.000 PHE 33 1.000 -9.925 7.436 -3.947 -99.200 -91.000 TYR 42 0.840 -11.005 -2.165 11.307 -99.200 -91.000 HIS 46 0.900 -3.287 -1.560 8.077 -99.200 -91.000 TRP 47 1.040 -7.142 4.283 4.020 -99.200 -91.000 TRP6 47 1.020 -8.889 4.809 2.523 -99.200 -91.000 PHE 48 1.000 -1.946 -1.728 1.865 -99.200 -91.000 HIS 55 0.900 2.044 3.508 5.625 -99.200 -91.000 TYR 69 0.840 -19.873 7.769 6.069 -99.200 -91.000 HIS 70 0.900 -11.995 4.425 8.767 -99.200 -91.000 TYR 86 0.840 -6.723 -3.004 -5.218 -99.200 -91.000 PHE 87 1.000 -10.595 0.590 4.541 -99.200 -91.000 PHE 107 1.000 9.871 19.862 -8.306 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr6A1 GLY 1 HA2 -0.01 -0.05 0.22 -0.51 4.01 3.67 2cr6A1 GLY 1 HA3 -0.01 -0.09 0.16 -0.51 4.01 3.57 2cr6A1 SER 2 H -0.01 0.07 0.08 -0.55 8.46 8.05 2cr6A1 SER 2 HA -0.01 0.02 0.41 -0.75 4.49 4.16 2cr6A1 SER 2 HB2 -0.01 0.07 0.03 -0.04 3.95 4.01 2cr6A1 SER 2 HB3 -0.01 -0.07 0.19 -0.04 3.93 4.00 2cr6A1 SER 3 H -0.01 0.05 0.18 -0.55 8.46 8.14 2cr6A1 SER 3 HA -0.01 0.27 0.89 -0.75 4.49 4.89 2cr6A1 SER 3 HB2 -0.01 0.01 0.04 -0.04 3.95 3.95 2cr6A1 SER 3 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.87 2cr6A1 GLY 4 H -0.01 0.23 0.20 -0.55 8.43 8.31 2cr6A1 GLY 4 HA2 -0.01 -0.01 0.33 -0.51 4.01 3.81 2cr6A1 GLY 4 HA3 -0.01 0.17 0.55 -0.51 4.01 4.21 2cr6A1 SER 5 H -0.01 0.16 0.18 -0.55 8.46 8.24 2cr6A1 SER 5 HA -0.01 0.22 0.94 -0.75 4.49 4.88 2cr6A1 SER 5 HB2 -0.01 0.02 0.15 -0.04 3.95 4.08 2cr6A1 SER 5 HB3 -0.01 0.01 -0.04 -0.04 3.93 3.85 2cr6A1 SER 6 H -0.01 0.20 0.20 -0.55 8.46 8.31 2cr6A1 SER 6 HA -0.01 0.21 0.87 -0.75 4.49 4.81 2cr6A1 SER 6 HB2 -0.01 0.08 -0.09 -0.04 3.95 3.89 2cr6A1 SER 6 HB3 -0.01 -0.02 0.00 -0.04 3.93 3.87 2cr6A1 GLY 7 H -0.01 0.27 0.16 -0.55 8.43 8.30 2cr6A1 GLY 7 HA2 -0.01 0.06 0.54 -0.51 4.01 4.09 2cr6A1 GLY 7 HA3 -0.01 0.06 0.29 -0.51 4.01 3.84 2cr6A1 LEU 8 H -0.01 0.18 0.03 -0.55 8.37 8.03 2cr6A1 LEU 8 HA -0.01 0.22 0.91 -0.75 4.35 4.72 2cr6A1 LEU 8 HB2 -0.01 -0.03 -0.09 -0.04 1.64 1.48 2cr6A1 LEU 8 HB3 -0.00 -0.00 0.22 -0.04 1.64 1.82 2cr6A1 LEU 8 HG -0.01 0.05 0.04 -0.04 1.64 1.68 2cr6A1 LEU 8 HD13 -0.00 -0.00 -0.01 -0.04 0.93 0.88 2cr6A1 LEU 8 HD23 -0.00 -0.00 -0.06 -0.04 0.89 0.79 2cr6A1 VAL 9 H -0.01 0.26 -0.01 -0.55 8.24 7.94 2cr6A1 VAL 9 HA -0.00 0.19 0.91 -0.75 4.13 4.48 2cr6A1 VAL 9 HB -0.00 -0.01 0.01 -0.04 2.12 2.07 2cr6A1 VAL 9 HG13 -0.00 -0.01 -0.03 -0.04 0.97 0.89 2cr6A1 VAL 9 HG23 -0.00 0.04 -0.18 -0.04 0.95 0.77 2cr6A1 GLN 10 H -0.00 0.31 0.21 -0.55 8.47 8.44 2cr6A1 GLN 10 HA 0.00 0.04 0.45 -0.75 4.36 4.10 2cr6A1 GLN 10 HB2 -0.00 -0.03 0.03 -0.04 2.15 2.11 2cr6A1 GLN 10 HB3 -0.01 0.15 -0.04 -0.04 2.02 2.09 2cr6A1 GLN 10 HG2 -0.01 -0.10 -0.33 -0.04 2.40 1.92 2cr6A1 GLN 10 HG3 -0.01 0.11 -0.19 -0.04 2.39 2.26 2cr6A1 GLN 10 HE21 -0.01 -0.02 -0.14 -0.04 6.97 6.76 2cr6A1 GLN 10 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.59 2cr6A1 GLY 11 H 0.01 0.07 0.09 -0.55 8.43 8.05 2cr6A1 GLY 11 HA2 0.00 0.20 0.89 -0.51 4.01 4.59 2cr6A1 GLY 11 HA3 0.01 -0.07 0.41 -0.51 4.01 3.85 2cr6A1 ARG 12 H 0.02 0.02 0.14 -0.55 8.46 8.09 2cr6A1 ARG 12 HA 0.01 0.10 0.37 -0.75 4.34 4.06 2cr6A1 ARG 12 HB2 0.06 -0.02 0.08 -0.04 1.90 1.97 2cr6A1 ARG 12 HB3 0.06 -0.03 0.14 -0.04 1.80 1.93 2cr6A1 ARG 12 HG2 0.03 0.03 0.08 -0.04 1.67 1.77 2cr6A1 ARG 12 HG3 0.02 -0.05 0.09 -0.04 1.67 1.69 2cr6A1 ARG 12 HD2 0.01 -0.01 0.06 -0.04 3.22 3.23 2cr6A1 ARG 12 HD3 0.05 0.03 0.04 -0.04 3.22 3.30 2cr6A1 ARG 13 H 0.00 0.18 0.13 -0.55 8.46 8.22 2cr6A1 ARG 13 HA -0.09 0.08 0.70 -0.75 4.34 4.28 2cr6A1 ARG 13 HB2 -0.06 0.14 -0.21 -0.04 1.90 1.73 2cr6A1 ARG 13 HB3 -0.11 -0.05 0.01 -0.04 1.80 1.61 2cr6A1 ARG 13 HG2 -0.16 -0.02 -0.08 -0.04 1.67 1.38 2cr6A1 ARG 13 HG3 -0.60 0.02 -0.30 -0.04 1.67 0.75 2cr6A1 ARG 13 HD2 -0.17 -0.10 0.10 -0.04 3.22 3.01 2cr6A1 ARG 13 HD3 -0.08 0.09 0.05 -0.04 3.22 3.24 2cr6A1 VAL 14 H -0.16 0.09 0.14 -0.55 8.24 7.76 2cr6A1 VAL 14 HA -0.16 0.38 0.94 -0.75 4.13 4.54 2cr6A1 VAL 14 HB -0.18 -0.13 0.20 -0.04 2.12 1.97 2cr6A1 VAL 14 HG13 -0.22 -0.03 -0.13 -0.04 0.97 0.55 2cr6A1 VAL 14 HG23 -0.39 -0.04 -0.33 -0.04 0.95 0.15 2cr6A1 HIS 15 H -0.04 0.38 0.14 -0.55 8.41 8.34 2cr6A1 HIS 15 HA -0.03 0.18 0.91 -0.75 4.63 4.94 2cr6A1 HIS 15 HB2 -0.01 -0.06 0.05 -0.04 3.26 3.20 2cr6A1 HIS 15 HB3 -0.02 0.06 -0.10 -0.04 3.20 3.10 2cr6A1 HIS 15 HD2 -0.00 -0.03 -0.12 -0.04 6.97 6.78 2cr6A1 HIS 15 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 2cr6A1 ILE 16 H 0.07 0.20 0.04 -0.55 8.25 8.01 2cr6A1 ILE 16 HA -0.02 0.03 0.44 -0.75 4.18 3.87 2cr6A1 ILE 16 HB 0.01 0.04 0.16 -0.04 1.89 2.07 2cr6A1 ILE 16 HG12 0.02 -0.00 -0.00 -0.04 1.49 1.46 2cr6A1 ILE 16 HG13 0.02 0.04 -0.08 -0.04 1.21 1.14 2cr6A1 ILE 16 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.72 2cr6A1 ILE 16 HD13 0.04 -0.01 -0.21 -0.04 0.88 0.66 2cr6A1 ILE 17 H -0.04 0.22 0.49 -0.55 8.25 8.37 2cr6A1 ILE 17 HA -0.02 0.04 0.45 -0.75 4.18 3.89 2cr6A1 ILE 17 HB -0.09 -0.02 0.06 -0.04 1.89 1.81 2cr6A1 ILE 17 HG12 0.01 -0.02 -0.01 -0.04 1.49 1.44 2cr6A1 ILE 17 HG13 -0.02 0.00 0.11 -0.04 1.21 1.27 2cr6A1 ILE 17 HG23 -0.02 -0.01 -0.09 -0.04 0.93 0.77 2cr6A1 ILE 17 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 2cr6A1 GLU 18 H -0.12 0.59 0.18 -0.55 8.60 8.71 2cr6A1 GLU 18 HA -0.05 0.23 0.94 -0.75 4.29 4.66 2cr6A1 GLU 18 HB2 -0.20 -0.19 0.23 -0.04 2.09 1.89 2cr6A1 GLU 18 HB3 -0.06 0.09 0.08 -0.04 1.99 2.06 2cr6A1 GLU 18 HG2 -0.03 0.15 -0.23 -0.04 2.34 2.19 2cr6A1 GLU 18 HG3 -0.09 -0.06 -0.12 -0.04 2.34 2.02 2cr6A1 ASP 19 H -0.04 0.21 -0.12 -0.55 8.40 7.90 2cr6A1 ASP 19 HA -0.07 -0.07 0.32 -0.75 4.63 4.05 2cr6A1 ASP 19 HB2 -0.02 0.01 0.08 -0.04 2.71 2.75 2cr6A1 ASP 19 HB3 -0.01 0.15 0.04 -0.04 2.70 2.84 2cr6A1 LEU 20 H -0.03 -0.07 0.13 -0.55 8.37 7.85 2cr6A1 LEU 20 HA 0.06 0.29 0.43 -0.75 4.35 4.38 2cr6A1 LEU 20 HB2 0.08 -0.01 -0.17 -0.04 1.64 1.49 2cr6A1 LEU 20 HB3 0.24 -0.10 0.05 -0.04 1.64 1.79 2cr6A1 LEU 20 HG -0.02 -0.06 0.04 -0.04 1.64 1.55 2cr6A1 LEU 20 HD13 -0.03 -0.04 -0.13 -0.04 0.93 0.69 2cr6A1 LEU 20 HD23 0.35 0.04 -0.22 -0.04 0.89 1.01 2cr6A1 GLU 21 H 0.11 0.05 0.14 -0.55 8.60 8.35 2cr6A1 GLU 21 HA 0.04 0.26 0.99 -0.75 4.29 4.82 2cr6A1 GLU 21 HB2 0.03 -0.08 0.26 -0.04 2.09 2.25 2cr6A1 GLU 21 HB3 0.02 0.01 0.08 -0.04 1.99 2.06 2cr6A1 GLU 21 HG2 0.02 0.16 -0.12 -0.04 2.34 2.36 2cr6A1 GLU 21 HG3 0.03 -0.01 -0.05 -0.04 2.34 2.27 2cr6A1 ASP 22 H 0.04 0.23 0.27 -0.55 8.40 8.39 2cr6A1 ASP 22 HA 0.14 -0.00 0.40 -0.75 4.63 4.41 2cr6A1 ASP 22 HB2 0.03 0.04 0.15 -0.04 2.71 2.89 2cr6A1 ASP 22 HB3 0.04 0.18 0.29 -0.04 2.70 3.17 2cr6A1 VAL 23 H 0.07 0.63 0.33 -0.55 8.24 8.72 2cr6A1 VAL 23 HA -0.12 0.11 0.76 -0.75 4.13 4.12 2cr6A1 VAL 23 HB -0.19 -0.05 0.00 -0.04 2.12 1.84 2cr6A1 VAL 23 HG13 -0.23 -0.04 -0.05 -0.04 0.97 0.61 2cr6A1 VAL 23 HG23 -0.95 -0.00 -0.23 -0.04 0.95 -0.27 2cr6A1 ASP 24 H -0.06 0.18 0.07 -0.55 8.40 8.04 2cr6A1 ASP 24 HA 0.01 0.32 0.67 -0.75 4.63 4.87 2cr6A1 ASP 24 HB2 0.00 -0.02 -0.03 -0.04 2.71 2.62 2cr6A1 ASP 24 HB3 0.01 0.09 -0.10 -0.04 2.70 2.66 2cr6A1 VAL 25 H 0.00 0.49 0.14 -0.55 8.24 8.32 2cr6A1 VAL 25 HA -0.01 0.15 0.67 -0.75 4.13 4.18 2cr6A1 VAL 25 HB -0.02 -0.02 0.05 -0.04 2.12 2.10 2cr6A1 VAL 25 HG13 -0.04 0.02 -0.22 -0.04 0.97 0.69 2cr6A1 VAL 25 HG23 -0.02 0.03 -0.31 -0.04 0.95 0.61 2cr6A1 GLN 26 H -0.00 0.12 0.08 -0.55 8.47 8.12 2cr6A1 GLN 26 HA 0.01 0.09 0.22 -0.75 4.36 3.92 2cr6A1 GLN 26 HB2 0.01 0.16 0.01 -0.04 2.15 2.28 2cr6A1 GLN 26 HB3 0.00 -0.04 0.13 -0.04 2.02 2.07 2cr6A1 GLN 26 HG2 -0.00 -0.14 0.03 -0.04 2.40 2.25 2cr6A1 GLN 26 HG3 0.00 0.12 -0.18 -0.04 2.39 2.30 2cr6A1 GLN 26 HE21 -0.00 -0.04 0.08 -0.04 6.97 6.96 2cr6A1 GLN 26 HE22 -0.00 0.01 0.04 -0.04 7.69 7.70 2cr6A1 GLU 27 H 0.01 0.74 0.05 -0.55 8.60 8.86 2cr6A1 GLU 27 HA 0.01 -0.02 0.13 -0.75 4.29 3.65 2cr6A1 GLU 27 HB2 0.01 -0.21 -0.30 -0.04 2.09 1.55 2cr6A1 GLU 27 HB3 0.01 0.22 -0.10 -0.04 1.99 2.09 2cr6A1 GLU 27 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.28 2cr6A1 GLU 27 HG3 0.01 -0.03 -0.10 -0.04 2.34 2.18 2cr6A1 GLY 28 H 0.00 -0.03 -0.06 -0.55 8.43 7.80 2cr6A1 GLY 28 HA2 -0.01 0.06 0.36 -0.51 4.01 3.92 2cr6A1 GLY 28 HA3 -0.00 0.17 0.67 -0.51 4.01 4.34 2cr6A1 SER 29 H -0.00 0.27 -0.30 -0.55 8.46 7.89 2cr6A1 SER 29 HA -0.01 0.16 0.63 -0.75 4.49 4.52 2cr6A1 SER 29 HB2 -0.01 0.16 -0.08 -0.04 3.95 3.99 2cr6A1 SER 29 HB3 -0.02 -0.11 0.04 -0.04 3.93 3.81 2cr6A1 SER 30 H -0.02 0.15 0.04 -0.55 8.46 8.08 2cr6A1 SER 30 HA -0.01 0.43 0.56 -0.75 4.49 4.71 2cr6A1 SER 30 HB2 -0.03 -0.03 0.02 -0.04 3.95 3.87 2cr6A1 SER 30 HB3 -0.03 0.09 -0.24 -0.04 3.93 3.71 2cr6A1 ALA 31 H -0.00 0.40 -0.05 -0.55 8.40 8.20 2cr6A1 ALA 31 HA -0.11 0.05 0.59 -0.75 4.34 4.12 2cr6A1 ALA 31 HB3 -0.05 0.02 -0.05 -0.04 1.41 1.29 2cr6A1 THR 32 H -0.17 0.14 0.18 -0.55 8.28 7.87 2cr6A1 THR 32 HA -0.08 0.25 0.59 -0.75 4.39 4.40 2cr6A1 THR 32 HB -0.11 -0.00 0.11 -0.04 4.32 4.28 2cr6A1 THR 32 HG23 -0.03 -0.04 -0.14 -0.04 1.22 0.97 2cr6A1 PHE 33 H 0.04 0.19 0.16 -0.55 8.34 8.18 2cr6A1 PHE 33 HA 0.07 0.16 0.92 -0.75 4.62 5.01 2cr6A1 PHE 33 HB2 -0.02 0.04 0.17 -0.04 3.15 3.31 2cr6A1 PHE 33 HB3 0.35 0.01 0.06 -0.04 3.06 3.44 2cr6A1 PHE 33 HD2 0.05 0.05 -0.11 -0.04 7.28 7.24 2cr6A1 PHE 33 HE2 0.03 -0.04 -0.23 -0.04 7.38 7.10 2cr6A1 PHE 33 HZ 0.03 -0.05 -0.13 -0.04 7.32 7.13 2cr6A1 ARG 34 H 0.10 0.14 0.01 -0.55 8.46 8.16 2cr6A1 ARG 34 HA 0.17 0.25 0.55 -0.75 4.34 4.56 2cr6A1 ARG 34 HB2 0.09 -0.02 0.05 -0.04 1.90 1.98 2cr6A1 ARG 34 HB3 0.14 0.06 -0.14 -0.04 1.80 1.82 2cr6A1 ARG 34 HG2 0.22 0.03 -0.18 -0.04 1.67 1.70 2cr6A1 ARG 34 HG3 0.10 -0.10 -0.16 -0.04 1.67 1.47 2cr6A1 ARG 34 HD2 0.15 0.04 -0.08 -0.04 3.22 3.29 2cr6A1 ARG 34 HD3 0.07 -0.01 -0.08 -0.04 3.22 3.16 2cr6A1 CYS 35 H 0.04 0.19 0.05 -0.55 8.50 8.22 2cr6A1 CYS 35 HA -0.11 0.28 0.49 -0.75 4.58 4.48 2cr6A1 CYS 35 HB2 -0.29 -0.07 -0.10 -0.04 2.97 2.47 2cr6A1 CYS 35 HB3 -0.06 0.04 -0.16 -0.04 2.97 2.75 2cr6A1 ARG 36 H -0.27 0.57 0.14 -0.55 8.46 8.35 2cr6A1 ARG 36 HA -0.44 0.45 0.81 -0.75 4.34 4.41 2cr6A1 ARG 36 HB2 -0.73 0.02 0.07 -0.04 1.90 1.22 2cr6A1 ARG 36 HB3 -0.25 -0.27 0.20 -0.04 1.80 1.43 2cr6A1 ARG 36 HG2 -0.18 -0.02 -0.10 -0.04 1.67 1.32 2cr6A1 ARG 36 HG3 -0.67 0.16 -0.07 -0.04 1.67 1.06 2cr6A1 ARG 36 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 2cr6A1 ARG 36 HD3 -0.07 -0.09 -0.05 -0.04 3.22 2.96 2cr6A1 ILE 37 H -0.15 0.68 0.29 -0.55 8.25 8.53 2cr6A1 ILE 37 HA -0.05 -0.04 0.99 -0.75 4.18 4.32 2cr6A1 ILE 37 HB -0.02 0.03 -0.14 -0.04 1.89 1.71 2cr6A1 ILE 37 HG12 0.08 -0.02 -0.09 -0.04 1.49 1.42 2cr6A1 ILE 37 HG13 0.10 0.12 0.18 -0.04 1.21 1.57 2cr6A1 ILE 37 HG23 -0.13 -0.01 -0.35 -0.04 0.93 0.40 2cr6A1 ILE 37 HD13 0.10 0.02 -0.20 -0.04 0.88 0.75 2cr6A1 SER 38 H 0.00 0.48 0.23 -0.55 8.46 8.63 2cr6A1 SER 38 HA 0.04 -0.02 0.34 -0.75 4.49 4.09 2cr6A1 SER 38 HB2 0.04 -0.03 0.07 -0.04 3.95 3.99 2cr6A1 SER 38 HB3 0.06 0.12 0.19 -0.04 3.93 4.26 2cr6A1 PRO 39 HA 0.07 0.04 0.40 -0.51 4.44 4.44 2cr6A1 PRO 39 HB2 0.10 -0.10 -0.05 -0.04 2.28 2.18 2cr6A1 PRO 39 HB3 0.08 0.08 0.12 -0.04 2.02 2.25 2cr6A1 PRO 39 HG2 0.23 0.02 -0.10 -0.04 2.03 2.14 2cr6A1 PRO 39 HG3 0.13 0.06 0.05 -0.04 2.03 2.23 2cr6A1 PRO 39 HD2 0.27 0.09 0.25 -0.04 3.68 4.26 2cr6A1 PRO 39 HD3 0.09 0.23 0.24 -0.04 3.65 4.17 2cr6A1 ALA 40 H 0.06 0.15 0.13 -0.55 8.40 8.20 2cr6A1 ALA 40 HA 0.04 0.19 0.31 -0.75 4.34 4.13 2cr6A1 ALA 40 HB3 0.05 -0.03 0.08 -0.04 1.41 1.47 2cr6A1 ASN 41 H 0.09 -0.03 -0.51 -0.55 8.53 7.53 2cr6A1 ASN 41 HA 0.09 0.23 0.80 -0.75 4.76 5.12 2cr6A1 ASN 41 HB2 0.05 0.05 0.15 -0.04 2.88 3.09 2cr6A1 ASN 41 HB3 0.05 -0.05 0.01 -0.04 2.79 2.76 2cr6A1 ASN 41 HD21 0.05 -0.10 0.00 -0.04 7.03 6.94 2cr6A1 ASN 41 HD22 0.05 0.02 -0.01 -0.04 7.74 7.77 2cr6A1 TYR 42 H 0.26 0.38 -0.41 -0.55 8.29 7.97 2cr6A1 TYR 42 HA 0.06 0.03 0.65 -0.75 4.56 4.55 2cr6A1 TYR 42 HB2 0.08 -0.04 -0.05 -0.04 3.06 3.01 2cr6A1 TYR 42 HB3 0.20 0.08 -0.01 -0.04 2.98 3.21 2cr6A1 TYR 42 HD2 0.08 -0.03 -0.22 -0.04 7.15 6.94 2cr6A1 TYR 42 HE2 -0.08 -0.03 -0.01 -0.04 6.85 6.69 2cr6A1 GLU 43 H -0.60 0.21 0.19 -0.55 8.60 7.86 2cr6A1 GLU 43 HA -0.21 0.07 0.11 -0.75 4.29 3.50 2cr6A1 GLU 43 HB2 -0.03 -0.06 0.00 -0.04 2.09 1.96 2cr6A1 GLU 43 HB3 0.08 0.15 0.12 -0.04 1.99 2.31 2cr6A1 GLU 43 HG2 0.05 0.05 -0.91 -0.04 2.34 1.49 2cr6A1 GLU 43 HG3 -0.06 -0.01 -0.19 -0.04 2.34 2.04 2cr6A1 PRO 44 HA -0.06 0.10 0.34 -0.51 4.44 4.32 2cr6A1 PRO 44 HB2 -0.06 0.09 0.04 -0.04 2.28 2.30 2cr6A1 PRO 44 HB3 -0.03 0.03 0.12 -0.04 2.02 2.11 2cr6A1 PRO 44 HG2 -0.13 0.01 -0.03 -0.04 2.03 1.85 2cr6A1 PRO 44 HG3 -0.03 0.03 0.07 -0.04 2.03 2.06 2cr6A1 PRO 44 HD2 -0.16 0.08 0.32 -0.04 3.68 3.88 2cr6A1 PRO 44 HD3 -0.09 0.08 0.21 -0.04 3.65 3.82 2cr6A1 VAL 45 H -0.01 0.18 0.17 -0.55 8.24 8.03 2cr6A1 VAL 45 HA -0.12 0.20 0.97 -0.75 4.13 4.42 2cr6A1 VAL 45 HB 0.15 0.08 0.03 -0.04 2.12 2.34 2cr6A1 VAL 45 HG13 -0.12 0.04 -0.18 -0.04 0.97 0.67 2cr6A1 VAL 45 HG23 0.18 -0.02 -0.01 -0.04 0.95 1.06 2cr6A1 HIS 46 H -0.38 0.40 0.26 -0.55 8.41 8.14 2cr6A1 HIS 46 HA 0.02 0.20 0.95 -0.75 4.63 5.05 2cr6A1 HIS 46 HB2 -0.05 -0.01 0.08 -0.04 3.26 3.23 2cr6A1 HIS 46 HB3 0.02 0.00 0.04 -0.04 3.20 3.21 2cr6A1 HIS 46 HD2 0.03 -0.02 -0.09 -0.04 6.97 6.86 2cr6A1 HIS 46 HE1 0.04 -0.00 -0.10 -0.04 7.75 7.64 2cr6A1 TRP 47 H -0.12 0.26 0.19 -0.55 7.97 7.76 2cr6A1 TRP 47 HA 0.06 0.08 0.77 -0.75 4.62 4.78 2cr6A1 TRP 47 HB2 -0.10 0.05 -0.01 -0.04 3.23 3.12 2cr6A1 TRP 47 HB3 -0.04 0.00 -0.11 -0.04 3.23 3.04 2cr6A1 TRP 47 HD1 0.05 0.00 -0.55 -0.04 7.22 6.69 2cr6A1 TRP 47 HE1 0.16 0.00 -0.18 -0.04 10.20 10.14 2cr6A1 TRP 47 HE3 0.00 -0.01 -0.09 -0.04 7.59 7.45 2cr6A1 TRP 47 HZ2 0.02 0.02 -0.14 -0.04 7.44 7.31 2cr6A1 TRP 47 HZ3 -0.02 -0.07 -0.05 -0.04 7.13 6.94 2cr6A1 TRP 47 HH2 -0.00 0.23 -0.03 -0.04 7.19 7.35 2cr6A1 PHE 48 H 0.28 0.28 0.00 -0.55 8.34 8.35 2cr6A1 PHE 48 HA 0.05 0.25 0.96 -0.75 4.62 5.12 2cr6A1 PHE 48 HB2 0.08 0.15 0.03 -0.04 3.15 3.37 2cr6A1 PHE 48 HB3 0.04 -0.04 -0.11 -0.04 3.06 2.91 2cr6A1 PHE 48 HD2 -0.04 0.09 -0.24 -0.04 7.28 7.05 2cr6A1 PHE 48 HE2 -0.06 -0.01 -0.10 -0.04 7.38 7.16 2cr6A1 PHE 48 HZ -0.18 0.00 -0.07 -0.04 7.32 7.04 2cr6A1 LEU 49 H 0.21 0.61 0.15 -0.55 8.37 8.79 2cr6A1 LEU 49 HA 0.10 0.12 0.81 -0.75 4.35 4.63 2cr6A1 LEU 49 HB2 0.04 -0.01 -0.20 -0.04 1.64 1.44 2cr6A1 LEU 49 HB3 0.06 0.07 0.11 -0.04 1.64 1.83 2cr6A1 LEU 49 HG 0.02 -0.02 -0.05 -0.04 1.64 1.56 2cr6A1 LEU 49 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 2cr6A1 LEU 49 HD23 -0.00 0.01 -0.14 -0.04 0.89 0.71 2cr6A1 ASP 50 H 0.25 0.52 0.14 -0.55 8.40 8.76 2cr6A1 ASP 50 HA 0.27 0.05 0.44 -0.75 4.63 4.64 2cr6A1 ASP 50 HB2 0.08 0.10 -0.41 -0.04 2.71 2.44 2cr6A1 ASP 50 HB3 0.08 0.03 0.18 -0.04 2.70 2.95 2cr6A1 LYS 51 H 0.09 0.50 0.35 -0.55 8.42 8.80 2cr6A1 LYS 51 HA 0.03 0.11 0.54 -0.75 4.32 4.25 2cr6A1 LYS 51 HB2 0.03 0.00 0.09 -0.04 1.87 1.95 2cr6A1 LYS 51 HB3 0.01 -0.02 0.19 -0.04 1.79 1.93 2cr6A1 LYS 51 HG2 -0.02 0.11 -0.02 -0.04 1.46 1.49 2cr6A1 LYS 51 HG3 0.04 -0.13 -0.65 -0.04 1.46 0.68 2cr6A1 LYS 51 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.61 2cr6A1 LYS 51 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.63 2cr6A1 LYS 51 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2cr6A1 LYS 51 HE3 -0.00 0.03 -0.04 -0.04 2.99 2.94 2cr6A1 THR 52 H 0.14 0.14 -0.06 -0.55 8.28 7.96 2cr6A1 THR 52 HA 0.09 0.16 0.71 -0.75 4.39 4.60 2cr6A1 THR 52 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 2cr6A1 THR 52 HG23 0.03 0.04 0.02 -0.04 1.22 1.26 2cr6A1 PRO 53 HA -0.40 0.07 0.52 -0.51 4.44 4.11 2cr6A1 PRO 53 HB2 -0.31 0.04 -0.04 -0.04 2.28 1.93 2cr6A1 PRO 53 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 2cr6A1 PRO 53 HG2 0.04 0.03 0.03 -0.04 2.03 2.09 2cr6A1 PRO 53 HG3 0.12 0.04 0.04 -0.04 2.03 2.19 2cr6A1 PRO 53 HD2 0.06 0.13 0.23 -0.04 3.68 4.06 2cr6A1 PRO 53 HD3 0.14 0.14 0.11 -0.04 3.65 4.00 2cr6A1 LEU 54 H -0.67 0.39 0.34 -0.55 8.37 7.89 2cr6A1 LEU 54 HA -0.25 0.12 0.87 -0.75 4.35 4.34 2cr6A1 LEU 54 HB2 -0.07 0.07 -0.02 -0.04 1.64 1.58 2cr6A1 LEU 54 HB3 -0.10 -0.07 -0.11 -0.04 1.64 1.32 2cr6A1 LEU 54 HG -0.07 0.07 -0.59 -0.04 1.64 1.01 2cr6A1 LEU 54 HD13 0.07 -0.06 -0.44 -0.04 0.93 0.46 2cr6A1 LEU 54 HD23 -0.03 -0.00 -0.11 -0.04 0.89 0.71 2cr6A1 HIS 55 H -0.11 0.23 0.09 -0.55 8.41 8.07 2cr6A1 HIS 55 HA -0.01 0.15 0.85 -0.75 4.63 4.86 2cr6A1 HIS 55 HB2 -0.02 0.01 -0.02 -0.04 3.26 3.20 2cr6A1 HIS 55 HB3 -0.01 0.03 0.05 -0.04 3.20 3.23 2cr6A1 HIS 55 HD2 -0.03 0.02 -0.16 -0.04 6.97 6.76 2cr6A1 HIS 55 HE1 -0.11 -0.02 -0.04 -0.04 7.75 7.54 2cr6A1 ALA 56 H 0.07 0.13 0.08 -0.55 8.40 8.13 2cr6A1 ALA 56 HA -0.02 -0.00 0.17 -0.75 4.34 3.73 2cr6A1 ALA 56 HB3 0.01 0.02 0.08 -0.04 1.41 1.47 2cr6A1 ASN 57 H -0.01 0.82 0.37 -0.55 8.53 9.16 2cr6A1 ASN 57 HA 0.00 0.12 0.48 -0.75 4.76 4.61 2cr6A1 ASN 57 HB2 0.02 0.25 -0.30 -0.04 2.88 2.80 2cr6A1 ASN 57 HB3 -0.00 -0.25 0.11 -0.04 2.79 2.60 2cr6A1 ASN 57 HD21 0.01 0.01 0.03 -0.04 7.03 7.03 2cr6A1 ASN 57 HD22 0.00 0.03 0.05 -0.04 7.74 7.78 2cr6A1 GLU 58 H -0.00 0.17 0.16 -0.55 8.60 8.38 2cr6A1 GLU 58 HA -0.01 0.09 0.37 -0.75 4.29 3.98 2cr6A1 GLU 58 HB2 -0.00 0.01 0.14 -0.04 2.09 2.19 2cr6A1 GLU 58 HB3 -0.01 -0.02 0.10 -0.04 1.99 2.02 2cr6A1 GLU 58 HG2 -0.01 0.01 -0.09 -0.04 2.34 2.22 2cr6A1 GLU 58 HG3 -0.01 0.03 0.11 -0.04 2.34 2.43 2cr6A1 LEU 59 H -0.01 -0.13 -0.42 -0.55 8.37 7.26 2cr6A1 LEU 59 HA -0.02 0.20 0.86 -0.75 4.35 4.63 2cr6A1 LEU 59 HB2 -0.02 -0.06 0.02 -0.04 1.64 1.54 2cr6A1 LEU 59 HB3 -0.02 0.25 -0.05 -0.04 1.64 1.77 2cr6A1 LEU 59 HG -0.02 -0.16 -0.15 -0.04 1.64 1.27 2cr6A1 LEU 59 HD13 -0.03 0.01 -0.02 -0.04 0.93 0.85 2cr6A1 LEU 59 HD23 -0.02 0.03 -0.15 -0.04 0.89 0.71 2cr6A1 ASN 60 H -0.02 -0.10 -0.02 -0.55 8.53 7.85 2cr6A1 ASN 60 HA -0.05 0.04 0.48 -0.75 4.76 4.47 2cr6A1 ASN 60 HB2 -0.02 -0.10 0.13 -0.04 2.88 2.85 2cr6A1 ASN 60 HB3 -0.06 -0.02 -0.20 -0.04 2.79 2.47 2cr6A1 ASN 60 HD21 -0.04 -0.02 -0.08 -0.04 7.03 6.85 2cr6A1 ASN 60 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.67 2cr6A1 GLU 61 H -0.08 0.21 0.04 -0.55 8.60 8.22 2cr6A1 GLU 61 HA -0.05 0.17 0.94 -0.75 4.29 4.59 2cr6A1 GLU 61 HB2 -0.05 0.33 0.17 -0.04 2.09 2.49 2cr6A1 GLU 61 HB3 -0.06 -0.14 -0.02 -0.04 1.99 1.73 2cr6A1 GLU 61 HG2 -0.03 -0.01 -0.04 -0.04 2.34 2.22 2cr6A1 GLU 61 HG3 -0.03 -0.06 -0.02 -0.04 2.34 2.19 2cr6A1 ILE 62 H -0.06 0.22 0.04 -0.55 8.25 7.90 2cr6A1 ILE 62 HA -0.22 0.28 1.05 -0.75 4.18 4.53 2cr6A1 ILE 62 HB -0.05 -0.05 0.14 -0.04 1.89 1.89 2cr6A1 ILE 62 HG12 -0.54 0.06 -0.17 -0.04 1.49 0.80 2cr6A1 ILE 62 HG13 -0.27 -0.03 -0.80 -0.04 1.21 0.07 2cr6A1 ILE 62 HG23 -0.04 0.04 -0.08 -0.04 0.93 0.80 2cr6A1 ILE 62 HD13 -0.06 0.01 -0.21 -0.04 0.88 0.58 2cr6A1 ASP 63 H -0.05 0.45 0.18 -0.55 8.40 8.42 2cr6A1 ASP 63 HA 0.03 0.13 0.59 -0.75 4.63 4.62 2cr6A1 ASP 63 HB2 -0.00 0.02 0.09 -0.04 2.71 2.77 2cr6A1 ASP 63 HB3 0.04 -0.06 0.09 -0.04 2.70 2.72 2cr6A1 ALA 64 H 0.06 0.10 0.04 -0.55 8.40 8.06 2cr6A1 ALA 64 HA 0.17 0.17 0.69 -0.75 4.34 4.62 2cr6A1 ALA 64 HB3 0.15 0.02 0.01 -0.04 1.41 1.55 2cr6A1 GLN 65 H 0.08 0.20 0.12 -0.55 8.47 8.32 2cr6A1 GLN 65 HA 0.02 0.01 0.39 -0.75 4.36 4.02 2cr6A1 GLN 65 HB2 0.11 0.17 0.13 -0.04 2.15 2.52 2cr6A1 GLN 65 HB3 -0.03 0.09 0.02 -0.04 2.02 2.06 2cr6A1 GLN 65 HG2 -0.02 0.02 0.08 -0.04 2.40 2.43 2cr6A1 GLN 65 HG3 0.02 -0.10 0.05 -0.04 2.39 2.32 2cr6A1 GLN 65 HE21 0.00 -0.04 -0.03 -0.04 6.97 6.87 2cr6A1 GLN 65 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.59 2cr6A1 PRO 66 HA 0.02 0.05 0.52 -0.51 4.44 4.52 2cr6A1 PRO 66 HB2 -0.01 0.03 0.01 -0.04 2.28 2.27 2cr6A1 PRO 66 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 2cr6A1 PRO 66 HG2 -0.08 0.03 0.14 -0.04 2.03 2.08 2cr6A1 PRO 66 HG3 -0.04 0.04 0.11 -0.04 2.03 2.10 2cr6A1 PRO 66 HD2 -0.06 0.06 0.23 -0.04 3.68 3.88 2cr6A1 PRO 66 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 2cr6A1 GLY 67 H 0.05 0.14 0.24 -0.55 8.43 8.31 2cr6A1 GLY 67 HA2 0.08 -0.03 0.34 -0.51 4.01 3.89 2cr6A1 GLY 67 HA3 0.17 0.21 0.80 -0.51 4.01 4.68 2cr6A1 GLY 68 H 0.02 0.16 0.25 -0.55 8.43 8.31 2cr6A1 GLY 68 HA2 -0.17 0.25 0.45 -0.51 4.01 4.04 2cr6A1 GLY 68 HA3 -0.06 0.04 0.47 -0.51 4.01 3.95 2cr6A1 TYR 69 H 0.10 0.19 -0.68 -0.55 8.29 7.34 2cr6A1 TYR 69 HA -0.08 0.19 0.51 -0.75 4.56 4.43 2cr6A1 TYR 69 HB2 -0.05 0.03 -0.30 -0.04 3.06 2.70 2cr6A1 TYR 69 HB3 -0.02 -0.12 -0.09 -0.04 2.98 2.72 2cr6A1 TYR 69 HD2 -0.02 -0.01 -0.22 -0.04 7.15 6.86 2cr6A1 TYR 69 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 2cr6A1 HIS 70 H -0.07 0.66 0.20 -0.55 8.41 8.66 2cr6A1 HIS 70 HA 0.17 0.12 0.63 -0.75 4.63 4.80 2cr6A1 HIS 70 HB2 0.19 0.00 0.18 -0.04 3.26 3.59 2cr6A1 HIS 70 HB3 0.59 0.02 -0.03 -0.04 3.20 3.73 2cr6A1 HIS 70 HD2 -0.02 -0.03 0.01 -0.04 6.97 6.88 2cr6A1 HIS 70 HE1 0.20 0.09 0.01 -0.04 7.75 8.01 2cr6A1 VAL 71 H 0.14 0.19 0.02 -0.55 8.24 8.04 2cr6A1 VAL 71 HA 0.08 0.23 0.67 -0.75 4.13 4.35 2cr6A1 VAL 71 HB 0.02 -0.09 0.01 -0.04 2.12 2.02 2cr6A1 VAL 71 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.71 2cr6A1 VAL 71 HG23 0.09 0.00 -0.21 -0.04 0.95 0.80 2cr6A1 LEU 72 H -0.12 0.17 0.09 -0.55 8.37 7.97 2cr6A1 LEU 72 HA -0.39 0.34 1.12 -0.75 4.35 4.66 2cr6A1 LEU 72 HB2 -1.86 0.05 -0.08 -0.04 1.64 -0.29 2cr6A1 LEU 72 HB3 -0.58 -0.02 0.19 -0.04 1.64 1.19 2cr6A1 LEU 72 HG -0.25 -0.04 -0.29 -0.04 1.64 1.02 2cr6A1 LEU 72 HD13 -0.70 0.03 -0.18 -0.04 0.93 0.04 2cr6A1 LEU 72 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 2cr6A1 THR 73 H -0.14 0.58 0.11 -0.55 8.28 8.28 2cr6A1 THR 73 HA -0.05 0.30 0.64 -0.75 4.39 4.53 2cr6A1 THR 73 HB -0.05 0.01 0.15 -0.04 4.32 4.39 2cr6A1 THR 73 HG23 -0.04 -0.01 -0.23 -0.04 1.22 0.90 2cr6A1 LEU 74 H 0.01 0.47 -0.08 -0.55 8.37 8.22 2cr6A1 LEU 74 HA -0.03 -0.01 0.42 -0.75 4.35 3.97 2cr6A1 LEU 74 HB2 0.07 0.00 0.13 -0.04 1.64 1.80 2cr6A1 LEU 74 HB3 0.02 0.04 -0.05 -0.04 1.64 1.60 2cr6A1 LEU 74 HG -0.04 -0.03 -0.12 -0.04 1.64 1.41 2cr6A1 LEU 74 HD13 0.06 0.00 -0.10 -0.04 0.93 0.85 2cr6A1 LEU 74 HD23 -0.03 0.00 -0.11 -0.04 0.89 0.72 2cr6A1 ARG 75 H -0.03 0.47 0.33 -0.55 8.46 8.68 2cr6A1 ARG 75 HA -0.02 -0.04 0.29 -0.75 4.34 3.82 2cr6A1 ARG 75 HB2 -0.02 0.03 0.18 -0.04 1.90 2.05 2cr6A1 ARG 75 HB3 -0.02 -0.08 0.05 -0.04 1.80 1.71 2cr6A1 ARG 75 HG2 -0.02 -0.17 -0.04 -0.04 1.67 1.40 2cr6A1 ARG 75 HG3 -0.03 0.31 0.21 -0.04 1.67 2.12 2cr6A1 ARG 75 HD2 -0.02 -0.05 0.04 -0.04 3.22 3.15 2cr6A1 ARG 75 HD3 -0.02 -0.10 0.00 -0.04 3.22 3.06 2cr6A1 GLN 76 H -0.01 0.16 -0.09 -0.55 8.47 7.98 2cr6A1 GLN 76 HA -0.02 0.14 0.39 -0.75 4.36 4.12 2cr6A1 GLN 76 HB2 -0.03 0.14 -0.08 -0.04 2.15 2.15 2cr6A1 GLN 76 HB3 -0.04 -0.05 0.04 -0.04 2.02 1.93 2cr6A1 GLN 76 HG2 -0.02 0.07 0.06 -0.04 2.40 2.48 2cr6A1 GLN 76 HG3 -0.02 -0.04 -0.17 -0.04 2.39 2.11 2cr6A1 GLN 76 HE21 -0.02 -0.01 -0.01 -0.04 6.97 6.89 2cr6A1 GLN 76 HE22 -0.02 -0.01 0.01 -0.04 7.69 7.62 2cr6A1 LEU 77 H -0.00 0.03 -0.10 -0.55 8.37 7.75 2cr6A1 LEU 77 HA 0.00 0.25 0.52 -0.75 4.35 4.36 2cr6A1 LEU 77 HB2 0.01 -0.08 0.06 -0.04 1.64 1.59 2cr6A1 LEU 77 HB3 0.02 -0.03 0.06 -0.04 1.64 1.65 2cr6A1 LEU 77 HG 0.02 0.37 -0.14 -0.04 1.64 1.86 2cr6A1 LEU 77 HD13 0.06 -0.04 -0.10 -0.04 0.93 0.81 2cr6A1 LEU 77 HD23 0.04 -0.00 -0.06 -0.04 0.89 0.83 2cr6A1 ALA 78 H 0.02 0.27 0.17 -0.55 8.40 8.31 2cr6A1 ALA 78 HA 0.00 0.15 0.76 -0.75 4.34 4.50 2cr6A1 ALA 78 HB3 -0.00 0.02 0.05 -0.04 1.41 1.44 2cr6A1 LEU 79 H 0.01 0.20 0.14 -0.55 8.37 8.18 2cr6A1 LEU 79 HA 0.02 0.20 0.36 -0.75 4.35 4.18 2cr6A1 LEU 79 HB2 0.02 -0.03 0.11 -0.04 1.64 1.69 2cr6A1 LEU 79 HB3 0.02 0.09 0.06 -0.04 1.64 1.77 2cr6A1 LEU 79 HG 0.02 -0.08 0.03 -0.04 1.64 1.57 2cr6A1 LEU 79 HD13 0.02 0.00 0.03 -0.04 0.93 0.94 2cr6A1 LEU 79 HD23 0.02 0.05 -0.28 -0.04 0.89 0.63 2cr6A1 LYS 80 H 0.02 -0.03 -0.41 -0.55 8.42 7.43 2cr6A1 LYS 80 HA 0.02 0.17 0.50 -0.75 4.32 4.26 2cr6A1 LYS 80 HB2 0.02 0.07 0.03 -0.04 1.87 1.95 2cr6A1 LYS 80 HB3 0.02 -0.03 0.06 -0.04 1.79 1.80 2cr6A1 LYS 80 HG2 0.01 -0.25 -0.02 -0.04 1.46 1.16 2cr6A1 LYS 80 HG3 0.02 0.07 -0.17 -0.04 1.46 1.34 2cr6A1 LYS 80 HD2 0.01 0.03 0.00 -0.04 1.69 1.70 2cr6A1 LYS 80 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 2cr6A1 LYS 80 HE2 -0.00 -0.06 -0.03 -0.04 2.99 2.85 2cr6A1 LYS 80 HE3 0.00 0.01 -0.07 -0.04 2.99 2.90 2cr6A1 ASP 81 H 0.02 0.10 -0.23 -0.55 8.40 7.74 2cr6A1 ASP 81 HA 0.03 0.06 0.28 -0.75 4.63 4.25 2cr6A1 ASP 81 HB2 0.02 -0.19 0.18 -0.04 2.71 2.68 2cr6A1 ASP 81 HB3 0.04 0.02 -0.06 -0.04 2.70 2.67 2cr6A1 SER 82 H 0.03 0.13 -0.67 -0.55 8.46 7.41 2cr6A1 SER 82 HA 0.05 0.03 0.29 -0.75 4.49 4.10 2cr6A1 SER 82 HB2 0.03 -0.10 0.17 -0.04 3.95 4.01 2cr6A1 SER 82 HB3 0.03 -0.01 0.21 -0.04 3.93 4.12 2cr6A1 GLY 83 H 0.05 0.21 0.27 -0.55 8.43 8.41 2cr6A1 GLY 83 HA2 0.03 0.08 0.57 -0.51 4.01 4.18 2cr6A1 GLY 83 HA3 0.03 -0.04 0.38 -0.51 4.01 3.88 2cr6A1 THR 84 H -0.01 0.16 0.11 -0.55 8.28 7.99 2cr6A1 THR 84 HA -0.12 0.08 0.86 -0.75 4.39 4.46 2cr6A1 THR 84 HB -0.32 -0.04 0.06 -0.04 4.32 3.98 2cr6A1 THR 84 HG23 -0.40 0.02 -0.17 -0.04 1.22 0.63 2cr6A1 ILE 85 H -0.26 0.30 0.24 -0.55 8.25 7.98 2cr6A1 ILE 85 HA -0.11 0.20 0.65 -0.75 4.18 4.16 2cr6A1 ILE 85 HB -0.42 -0.11 0.15 -0.04 1.89 1.47 2cr6A1 ILE 85 HG12 -0.79 -0.05 0.05 -0.04 1.49 0.67 2cr6A1 ILE 85 HG13 -2.46 0.01 -0.04 -0.04 1.21 -1.32 2cr6A1 ILE 85 HG23 0.11 0.03 -0.09 -0.04 0.93 0.93 2cr6A1 ILE 85 HD13 -0.20 0.01 -0.06 -0.04 0.88 0.60 2cr6A1 TYR 86 H 0.13 0.65 0.21 -0.55 8.29 8.73 2cr6A1 TYR 86 HA -0.01 0.40 0.95 -0.75 4.56 5.15 2cr6A1 TYR 86 HB2 0.05 -0.13 0.04 -0.04 3.06 2.98 2cr6A1 TYR 86 HB3 -0.05 0.04 0.04 -0.04 2.98 2.96 2cr6A1 TYR 86 HD2 -0.01 -0.02 -0.01 -0.04 7.15 7.07 2cr6A1 TYR 86 HE2 -0.01 -0.03 0.02 -0.04 6.85 6.78 2cr6A1 PHE 87 H 0.02 0.18 -0.12 -0.55 8.34 7.87 2cr6A1 PHE 87 HA -0.50 0.09 0.50 -0.75 4.62 3.95 2cr6A1 PHE 87 HB2 -0.92 0.02 0.03 -0.04 3.15 2.24 2cr6A1 PHE 87 HB3 -0.35 -0.18 0.05 -0.04 3.06 2.54 2cr6A1 PHE 87 HD2 -1.50 -0.08 -0.13 -0.04 7.28 5.53 2cr6A1 PHE 87 HE2 -0.36 -0.05 -0.15 -0.04 7.38 6.79 2cr6A1 PHE 87 HZ -0.19 0.01 -0.08 -0.04 7.32 7.02 2cr6A1 GLU 88 H -1.32 0.46 0.22 -0.55 8.60 7.42 2cr6A1 GLU 88 HA -0.35 0.29 0.93 -0.75 4.29 4.40 2cr6A1 GLU 88 HB2 0.06 -0.07 -0.03 -0.04 2.09 2.01 2cr6A1 GLU 88 HB3 -0.02 -0.04 -0.07 -0.04 1.99 1.82 2cr6A1 GLU 88 HG2 -0.13 0.06 -0.01 -0.04 2.34 2.22 2cr6A1 GLU 88 HG3 -0.13 0.12 -0.27 -0.04 2.34 2.03 2cr6A1 ALA 89 H -0.27 0.47 -0.03 -0.55 8.40 8.02 2cr6A1 ALA 89 HA -0.17 0.08 0.52 -0.75 4.34 4.02 2cr6A1 ALA 89 HB3 -0.48 0.04 -0.09 -0.04 1.41 0.84 2cr6A1 GLY 90 H 0.08 0.19 0.05 -0.55 8.43 8.20 2cr6A1 GLY 90 HA2 0.06 0.06 0.33 -0.51 4.01 3.95 2cr6A1 GLY 90 HA3 -0.03 0.00 0.53 -0.51 4.01 4.00 2cr6A1 ASP 91 H -0.07 0.13 0.25 -0.55 8.40 8.16 2cr6A1 ASP 91 HA -0.04 0.23 0.85 -0.75 4.63 4.92 2cr6A1 ASP 91 HB2 -0.04 0.02 0.13 -0.04 2.71 2.77 2cr6A1 ASP 91 HB3 -0.03 0.03 0.18 -0.04 2.70 2.84 2cr6A1 GLN 92 H -0.09 0.22 -0.30 -0.55 8.47 7.76 2cr6A1 GLN 92 HA -0.03 0.23 0.91 -0.75 4.36 4.72 2cr6A1 GLN 92 HB2 -0.06 0.08 -0.05 -0.04 2.15 2.08 2cr6A1 GLN 92 HB3 -0.00 -0.07 -0.02 -0.04 2.02 1.89 2cr6A1 GLN 92 HG2 -0.06 -0.10 -0.23 -0.04 2.40 1.97 2cr6A1 GLN 92 HG3 -0.02 -0.13 -0.27 -0.04 2.39 1.93 2cr6A1 GLN 92 HE21 -0.01 -0.00 -0.22 -0.04 6.97 6.69 2cr6A1 GLN 92 HE22 0.03 -0.03 0.04 -0.04 7.69 7.68 2cr6A1 ARG 93 H -0.00 0.19 0.04 -0.55 8.46 8.13 2cr6A1 ARG 93 HA -0.03 0.25 0.67 -0.75 4.34 4.48 2cr6A1 ARG 93 HB2 -0.05 -0.02 -0.33 -0.04 1.90 1.45 2cr6A1 ARG 93 HB3 0.01 -0.04 0.04 -0.04 1.80 1.76 2cr6A1 ARG 93 HG2 0.09 0.12 -0.10 -0.04 1.67 1.74 2cr6A1 ARG 93 HG3 -0.06 0.07 0.01 -0.04 1.67 1.65 2cr6A1 ARG 93 HD2 -0.06 -0.05 -0.08 -0.04 3.22 3.00 2cr6A1 ARG 93 HD3 -0.11 -0.02 -0.08 -0.04 3.22 2.96 2cr6A1 ALA 94 H 0.11 0.20 0.05 -0.55 8.40 8.21 2cr6A1 ALA 94 HA 0.03 0.14 0.61 -0.75 4.34 4.36 2cr6A1 ALA 94 HB3 0.00 -0.05 0.06 -0.04 1.41 1.38 2cr6A1 SER 95 H -0.01 0.14 0.10 -0.55 8.46 8.14 2cr6A1 SER 95 HA -0.23 0.38 0.72 -0.75 4.49 4.61 2cr6A1 SER 95 HB2 -0.14 -0.02 -0.05 -0.04 3.95 3.70 2cr6A1 SER 95 HB3 0.02 0.13 -0.17 -0.04 3.93 3.87 2cr6A1 ALA 96 H -0.18 0.43 0.17 -0.55 8.40 8.27 2cr6A1 ALA 96 HA 0.03 0.32 0.86 -0.75 4.34 4.80 2cr6A1 ALA 96 HB3 0.19 -0.01 -0.19 -0.04 1.41 1.35 2cr6A1 ALA 97 H 0.06 0.32 0.16 -0.55 8.40 8.39 2cr6A1 ALA 97 HA 0.01 0.16 0.59 -0.75 4.34 4.34 2cr6A1 ALA 97 HB3 0.04 0.01 0.19 -0.04 1.41 1.61 2cr6A1 LEU 98 H 0.04 0.38 0.29 -0.55 8.37 8.53 2cr6A1 LEU 98 HA 0.36 0.08 0.66 -0.75 4.35 4.68 2cr6A1 LEU 98 HB2 0.09 -0.04 -0.01 -0.04 1.64 1.63 2cr6A1 LEU 98 HB3 0.03 -0.08 -0.15 -0.04 1.64 1.39 2cr6A1 LEU 98 HG 0.10 -0.12 -0.18 -0.04 1.64 1.40 2cr6A1 LEU 98 HD13 0.34 0.04 -0.26 -0.04 0.93 1.00 2cr6A1 LEU 98 HD23 0.05 0.07 -0.10 -0.04 0.89 0.87 2cr6A1 ARG 99 H 0.10 0.73 0.36 -0.55 8.46 9.10 2cr6A1 ARG 99 HA 0.05 0.12 0.79 -0.75 4.34 4.54 2cr6A1 ARG 99 HB2 0.03 0.13 0.34 -0.04 1.90 2.36 2cr6A1 ARG 99 HB3 0.03 -0.08 0.03 -0.04 1.80 1.74 2cr6A1 ARG 99 HG2 0.03 0.03 -0.09 -0.04 1.67 1.60 2cr6A1 ARG 99 HG3 0.04 0.07 -0.09 -0.04 1.67 1.65 2cr6A1 ARG 99 HD2 0.02 -0.03 -0.02 -0.04 3.22 3.15 2cr6A1 ARG 99 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2cr6A1 VAL 100 H 0.03 0.24 0.10 -0.55 8.24 8.07 2cr6A1 VAL 100 HA 0.02 0.26 0.78 -0.75 4.13 4.44 2cr6A1 VAL 100 HB 0.03 0.00 0.05 -0.04 2.12 2.17 2cr6A1 VAL 100 HG13 0.02 0.01 -0.28 -0.04 0.97 0.68 2cr6A1 VAL 100 HG23 0.06 0.03 -0.38 -0.04 0.95 0.61 2cr6A1 THR 101 H 0.01 0.24 -0.07 -0.55 8.28 7.91 2cr6A1 THR 101 HA 0.01 0.19 0.71 -0.75 4.39 4.55 2cr6A1 THR 101 HB 0.01 -0.08 0.16 -0.04 4.32 4.38 2cr6A1 THR 101 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 2cr6A1 GLU 102 H 0.01 0.11 0.15 -0.55 8.60 8.32 2cr6A1 GLU 102 HA 0.01 0.05 0.50 -0.75 4.29 4.10 2cr6A1 GLU 102 HB2 0.01 -0.03 0.13 -0.04 2.09 2.17 2cr6A1 GLU 102 HB3 0.01 0.13 0.03 -0.04 1.99 2.13 2cr6A1 GLU 102 HG2 0.01 0.04 0.09 -0.04 2.34 2.45 2cr6A1 GLU 102 HG3 0.01 -0.03 0.06 -0.04 2.34 2.34 2cr6A1 LYS 103 H 0.01 0.19 0.19 -0.55 8.42 8.26 2cr6A1 LYS 103 HA 0.01 0.17 0.88 -0.75 4.32 4.62 2cr6A1 LYS 103 HB2 0.01 -0.03 0.02 -0.04 1.87 1.84 2cr6A1 LYS 103 HB3 0.01 0.02 -0.15 -0.04 1.79 1.64 2cr6A1 LYS 103 HG2 0.02 -0.13 -0.47 -0.04 1.46 0.83 2cr6A1 LYS 103 HG3 0.01 0.06 -0.18 -0.04 1.46 1.31 2cr6A1 LYS 103 HD2 0.02 -0.15 -0.01 -0.04 1.69 1.50 2cr6A1 LYS 103 HD3 0.02 0.12 -0.07 -0.04 1.68 1.71 2cr6A1 LYS 103 HE2 0.03 -0.01 -0.81 -0.04 2.99 2.16 2cr6A1 LYS 103 HE3 0.02 -0.03 -0.28 -0.04 2.99 2.66 2cr6A1 PRO 104 HA 0.01 0.08 0.46 -0.51 4.44 4.48 2cr6A1 PRO 104 HB2 0.01 0.04 -0.01 -0.04 2.28 2.28 2cr6A1 PRO 104 HB3 0.01 0.02 0.10 -0.04 2.02 2.10 2cr6A1 PRO 104 HG2 0.01 -0.02 0.11 -0.04 2.03 2.09 2cr6A1 PRO 104 HG3 0.01 0.05 0.08 -0.04 2.03 2.13 2cr6A1 PRO 104 HD2 0.01 0.12 0.21 -0.04 3.68 3.97 2cr6A1 PRO 104 HD3 0.01 0.14 0.18 -0.04 3.65 3.93 2cr6A1 SER 105 H 0.01 0.03 -0.08 -0.55 8.46 7.88 2cr6A1 SER 105 HA 0.02 0.10 0.43 -0.75 4.49 4.29 2cr6A1 SER 105 HB2 0.02 -0.03 0.08 -0.04 3.95 3.98 2cr6A1 SER 105 HB3 0.02 0.04 -0.03 -0.04 3.93 3.92 2cr6A1 VAL 106 H 0.06 0.25 0.15 -0.55 8.24 8.15 2cr6A1 VAL 106 HA 0.06 0.09 0.50 -0.75 4.13 4.03 2cr6A1 VAL 106 HB 0.09 -0.10 0.07 -0.04 2.12 2.15 2cr6A1 VAL 106 HG13 0.04 0.04 -0.08 -0.04 0.97 0.93 2cr6A1 VAL 106 HG23 0.05 0.00 -0.12 -0.04 0.95 0.83 2cr6A1 PHE 107 H 0.17 0.11 0.07 -0.55 8.34 8.14 2cr6A1 PHE 107 HA 0.01 -0.05 0.32 -0.75 4.62 4.14 2cr6A1 PHE 107 HB2 0.00 -0.04 -0.13 -0.04 3.15 2.94 2cr6A1 PHE 107 HB3 0.00 0.16 0.21 -0.04 3.06 3.39 2cr6A1 PHE 107 HD2 0.00 -0.00 0.02 -0.04 7.28 7.26 2cr6A1 PHE 107 HE2 0.00 0.00 -0.02 -0.04 7.38 7.32 2cr6A1 PHE 107 HZ 0.00 0.01 -0.03 -0.04 7.32 7.26 2cr6A1 SER 108 H -0.08 -0.02 -0.10 -0.55 8.46 7.72 2cr6A1 SER 108 HA -0.11 0.29 0.91 -0.75 4.49 4.82 2cr6A1 SER 108 HB2 -0.03 -0.12 -0.00 -0.04 3.95 3.76 2cr6A1 SER 108 HB3 -0.04 0.11 -0.06 -0.04 3.93 3.90 2cr6A1 ARG 109 H -0.07 0.11 -0.01 -0.55 8.46 7.94 2cr6A1 ARG 109 HA -0.11 0.20 0.90 -0.75 4.34 4.58 2cr6A1 ARG 109 HB2 -0.04 0.28 -0.17 -0.04 1.90 1.93 2cr6A1 ARG 109 HB3 -0.03 -0.13 0.02 -0.04 1.80 1.61 2cr6A1 ARG 109 HG2 -0.02 -0.05 -0.11 -0.04 1.67 1.45 2cr6A1 ARG 109 HG3 -0.04 -0.03 -0.08 -0.04 1.67 1.48 2cr6A1 ARG 109 HD2 -0.01 -0.12 -0.04 -0.04 3.22 3.00 2cr6A1 ARG 109 HD3 -0.01 -0.02 -0.05 -0.04 3.22 3.10 2cr6A1 SER 110 H -0.17 0.19 -0.08 -0.55 8.46 7.85 2cr6A1 SER 110 HA -0.03 0.18 0.82 -0.75 4.49 4.71 2cr6A1 SER 110 HB2 0.01 0.06 -0.03 -0.04 3.95 3.95 2cr6A1 SER 110 HB3 -0.04 -0.06 -0.04 -0.04 3.93 3.74 2cr6A1 GLY 111 H -0.08 0.04 -0.05 -0.55 8.43 7.79 2cr6A1 GLY 111 HA2 -0.01 0.17 0.47 -0.51 4.01 4.13 2cr6A1 GLY 111 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 2cr6A1 PRO 112 HA -0.03 0.09 0.46 -0.51 4.44 4.45 2cr6A1 PRO 112 HB2 -0.01 0.06 -0.03 -0.04 2.28 2.25 2cr6A1 PRO 112 HB3 -0.04 0.04 0.09 -0.04 2.02 2.07 2cr6A1 PRO 112 HG2 -0.01 0.03 0.05 -0.04 2.03 2.07 2cr6A1 PRO 112 HG3 -0.02 0.09 0.00 -0.04 2.03 2.05 2cr6A1 PRO 112 HD2 -0.02 0.22 -0.06 -0.04 3.68 3.78 2cr6A1 PRO 112 HD3 -0.05 -0.02 -0.12 -0.04 3.65 3.42 2cr6A1 SER 113 H -0.00 0.16 -0.13 -0.55 8.46 7.94 2cr6A1 SER 113 HA 0.00 0.18 0.90 -0.75 4.49 4.82 2cr6A1 SER 113 HB2 0.01 0.05 -0.07 -0.04 3.95 3.91 2cr6A1 SER 113 HB3 0.01 0.01 -0.06 -0.04 3.93 3.85 2cr6A1 SER 114 H 0.00 0.20 -0.05 -0.55 8.46 8.07 2cr6A1 SER 114 HA 0.01 0.02 0.40 -0.75 4.49 4.17 2cr6A1 SER 114 HB2 0.01 -0.00 0.01 -0.04 3.95 3.93 2cr6A1 SER 114 HB3 0.01 0.04 0.06 -0.04 3.93 3.99 2cr6A1 GLY 115 H 0.01 0.20 0.16 -0.55 8.43 8.26 2cr6A1 GLY 115 HA2 0.01 0.03 0.14 -0.51 4.01 3.68 2cr6A1 GLY 115 HA3 0.01 0.19 0.49 -0.51 4.01 4.18