============================================================================= 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 -19.813 -8.207 8.222 -99.200 -91.000 PHE 33 1.000 -9.960 7.436 -3.981 -99.200 -91.000 TYR 42 0.840 -10.915 -2.520 11.687 -99.200 -91.000 HIS 46 0.900 -3.586 -1.555 8.242 -99.200 -91.000 TRP 47 1.040 -7.145 4.220 4.067 -99.200 -91.000 TRP6 47 1.020 -8.927 4.997 2.730 -99.200 -91.000 PHE 48 1.000 -2.087 -1.753 1.847 -99.200 -91.000 HIS 55 0.900 1.914 3.439 5.628 -99.200 -91.000 TYR 69 0.840 -20.064 7.409 6.531 -99.200 -91.000 HIS 70 0.900 -12.103 4.303 8.978 -99.200 -91.000 TYR 86 0.840 -6.685 -3.136 -5.197 -99.200 -91.000 PHE 87 1.000 -10.497 0.725 4.510 -99.200 -91.000 PHE 107 1.000 4.278 24.985 -6.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr6A17 GLY 1 HA2 -0.01 -0.11 0.21 -0.51 4.01 3.60 2cr6A17 GLY 1 HA3 -0.01 0.00 0.12 -0.51 4.01 3.61 2cr6A17 SER 2 H -0.01 0.07 0.08 -0.55 8.46 8.05 2cr6A17 SER 2 HA -0.01 0.17 0.75 -0.75 4.49 4.64 2cr6A17 SER 2 HB2 -0.01 0.03 0.05 -0.04 3.95 3.98 2cr6A17 SER 2 HB3 -0.01 0.01 0.04 -0.04 3.93 3.93 2cr6A17 SER 3 H -0.01 0.13 0.13 -0.55 8.46 8.16 2cr6A17 SER 3 HA -0.02 0.02 0.29 -0.75 4.49 4.03 2cr6A17 SER 3 HB2 -0.01 -0.06 -0.11 -0.04 3.95 3.73 2cr6A17 SER 3 HB3 -0.01 0.17 0.09 -0.04 3.93 4.13 2cr6A17 GLY 4 H -0.02 0.09 -0.30 -0.55 8.43 7.66 2cr6A17 GLY 4 HA2 -0.02 0.16 0.80 -0.51 4.01 4.44 2cr6A17 GLY 4 HA3 -0.02 0.09 0.19 -0.51 4.01 3.77 2cr6A17 SER 5 H -0.03 0.27 -0.09 -0.55 8.46 8.07 2cr6A17 SER 5 HA -0.03 0.24 0.81 -0.75 4.49 4.75 2cr6A17 SER 5 HB2 -0.05 -0.00 0.15 -0.04 3.95 4.01 2cr6A17 SER 5 HB3 -0.04 0.03 -0.07 -0.04 3.93 3.81 2cr6A17 SER 6 H -0.02 0.25 -0.19 -0.55 8.46 7.94 2cr6A17 SER 6 HA -0.03 0.16 0.92 -0.75 4.49 4.78 2cr6A17 SER 6 HB2 -0.02 -0.02 -0.08 -0.04 3.95 3.78 2cr6A17 SER 6 HB3 -0.02 0.01 0.17 -0.04 3.93 4.06 2cr6A17 GLY 7 H -0.03 0.13 -0.07 -0.55 8.43 7.91 2cr6A17 GLY 7 HA2 -0.02 0.01 0.37 -0.51 4.01 3.85 2cr6A17 GLY 7 HA3 -0.02 0.18 0.68 -0.51 4.01 4.34 2cr6A17 LEU 8 H -0.02 0.24 0.19 -0.55 8.37 8.24 2cr6A17 LEU 8 HA -0.01 0.14 0.62 -0.75 4.35 4.35 2cr6A17 LEU 8 HB2 -0.03 0.05 -0.27 -0.04 1.64 1.35 2cr6A17 LEU 8 HB3 -0.02 0.00 -0.03 -0.04 1.64 1.55 2cr6A17 LEU 8 HG -0.01 -0.05 -0.04 -0.04 1.64 1.50 2cr6A17 LEU 8 HD13 -0.01 0.03 0.05 -0.04 0.93 0.96 2cr6A17 LEU 8 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2cr6A17 VAL 9 H -0.01 0.27 0.16 -0.55 8.24 8.11 2cr6A17 VAL 9 HA -0.01 0.09 0.63 -0.75 4.13 4.09 2cr6A17 VAL 9 HB -0.01 0.08 -0.16 -0.04 2.12 1.99 2cr6A17 VAL 9 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.84 2cr6A17 VAL 9 HG23 -0.00 0.00 0.01 -0.04 0.95 0.92 2cr6A17 GLN 10 H -0.00 0.29 0.17 -0.55 8.47 8.39 2cr6A17 GLN 10 HA 0.01 0.14 0.66 -0.75 4.36 4.40 2cr6A17 GLN 10 HB2 0.02 -0.02 -0.16 -0.04 2.15 1.95 2cr6A17 GLN 10 HB3 0.02 -0.09 0.05 -0.04 2.02 1.96 2cr6A17 GLN 10 HG2 0.01 -0.06 0.10 -0.04 2.40 2.41 2cr6A17 GLN 10 HG3 0.01 0.27 0.08 -0.04 2.39 2.70 2cr6A17 GLN 10 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 2cr6A17 GLN 10 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 2cr6A17 GLY 11 H 0.01 0.08 0.13 -0.55 8.43 8.10 2cr6A17 GLY 11 HA2 0.01 0.06 0.38 -0.51 4.01 3.95 2cr6A17 GLY 11 HA3 0.01 -0.06 0.42 -0.51 4.01 3.87 2cr6A17 ARG 12 H 0.02 0.00 0.07 -0.55 8.46 7.99 2cr6A17 ARG 12 HA 0.02 0.05 0.36 -0.75 4.34 4.02 2cr6A17 ARG 12 HB2 0.06 -0.03 0.04 -0.04 1.90 1.93 2cr6A17 ARG 12 HB3 0.08 0.03 0.01 -0.04 1.80 1.88 2cr6A17 ARG 12 HG2 0.03 0.02 0.06 -0.04 1.67 1.74 2cr6A17 ARG 12 HG3 0.02 -0.04 0.07 -0.04 1.67 1.68 2cr6A17 ARG 12 HD2 -0.00 -0.00 0.03 -0.04 3.22 3.20 2cr6A17 ARG 12 HD3 0.05 0.01 0.00 -0.04 3.22 3.24 2cr6A17 ARG 13 H -0.01 0.14 0.15 -0.55 8.46 8.19 2cr6A17 ARG 13 HA -0.08 0.12 0.90 -0.75 4.34 4.52 2cr6A17 ARG 13 HB2 -0.06 0.12 -0.07 -0.04 1.90 1.85 2cr6A17 ARG 13 HB3 -0.15 -0.06 0.06 -0.04 1.80 1.62 2cr6A17 ARG 13 HG2 -0.14 -0.02 -0.04 -0.04 1.67 1.42 2cr6A17 ARG 13 HG3 -0.51 0.08 -0.19 -0.04 1.67 1.01 2cr6A17 ARG 13 HD2 -0.09 0.01 0.07 -0.04 3.22 3.17 2cr6A17 ARG 13 HD3 -0.08 0.03 0.16 -0.04 3.22 3.29 2cr6A17 VAL 14 H -0.17 0.07 0.16 -0.55 8.24 7.75 2cr6A17 VAL 14 HA -0.17 0.36 0.83 -0.75 4.13 4.40 2cr6A17 VAL 14 HB -0.20 -0.14 0.24 -0.04 2.12 1.99 2cr6A17 VAL 14 HG13 -0.21 -0.04 -0.09 -0.04 0.97 0.58 2cr6A17 VAL 14 HG23 -0.48 -0.04 -0.24 -0.04 0.95 0.15 2cr6A17 HIS 15 H -0.06 0.36 0.14 -0.55 8.41 8.31 2cr6A17 HIS 15 HA -0.03 0.18 0.91 -0.75 4.63 4.94 2cr6A17 HIS 15 HB2 -0.02 -0.06 0.09 -0.04 3.26 3.23 2cr6A17 HIS 15 HB3 -0.02 0.06 -0.06 -0.04 3.20 3.14 2cr6A17 HIS 15 HD2 -0.00 -0.03 -0.10 -0.04 6.97 6.80 2cr6A17 HIS 15 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.66 2cr6A17 ILE 16 H 0.05 0.19 0.03 -0.55 8.25 7.97 2cr6A17 ILE 16 HA -0.03 0.01 0.43 -0.75 4.18 3.83 2cr6A17 ILE 16 HB 0.01 0.05 0.16 -0.04 1.89 2.06 2cr6A17 ILE 16 HG12 0.01 -0.01 0.02 -0.04 1.49 1.47 2cr6A17 ILE 16 HG13 0.01 0.02 -0.07 -0.04 1.21 1.14 2cr6A17 ILE 16 HG23 -0.04 0.01 -0.14 -0.04 0.93 0.72 2cr6A17 ILE 16 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 2cr6A17 ILE 17 H -0.05 0.16 0.44 -0.55 8.25 8.25 2cr6A17 ILE 17 HA -0.02 0.06 0.51 -0.75 4.18 3.97 2cr6A17 ILE 17 HB -0.12 -0.06 0.01 -0.04 1.89 1.68 2cr6A17 ILE 17 HG12 -0.01 0.01 0.01 -0.04 1.49 1.46 2cr6A17 ILE 17 HG13 -0.04 -0.05 0.10 -0.04 1.21 1.18 2cr6A17 ILE 17 HG23 -0.04 -0.01 -0.08 -0.04 0.93 0.77 2cr6A17 ILE 17 HD13 -0.05 -0.01 -0.16 -0.04 0.88 0.62 2cr6A17 GLU 18 H -0.11 0.56 0.18 -0.55 8.60 8.68 2cr6A17 GLU 18 HA -0.02 0.23 0.95 -0.75 4.29 4.70 2cr6A17 GLU 18 HB2 -0.08 -0.24 0.26 -0.04 2.09 1.99 2cr6A17 GLU 18 HB3 0.01 0.09 0.10 -0.04 1.99 2.15 2cr6A17 GLU 18 HG2 -0.00 0.12 -0.16 -0.04 2.34 2.26 2cr6A17 GLU 18 HG3 -0.08 -0.09 -0.17 -0.04 2.34 1.95 2cr6A17 ASP 19 H -0.03 0.20 -0.13 -0.55 8.40 7.89 2cr6A17 ASP 19 HA -0.07 -0.07 0.32 -0.75 4.63 4.05 2cr6A17 ASP 19 HB2 -0.02 0.02 0.08 -0.04 2.71 2.75 2cr6A17 ASP 19 HB3 -0.01 0.15 0.03 -0.04 2.70 2.84 2cr6A17 LEU 20 H -0.03 -0.08 0.13 -0.55 8.37 7.84 2cr6A17 LEU 20 HA 0.08 0.36 0.44 -0.75 4.35 4.47 2cr6A17 LEU 20 HB2 0.08 -0.02 -0.15 -0.04 1.64 1.51 2cr6A17 LEU 20 HB3 0.25 -0.11 0.05 -0.04 1.64 1.80 2cr6A17 LEU 20 HG -0.05 -0.06 0.02 -0.04 1.64 1.51 2cr6A17 LEU 20 HD13 -0.05 -0.04 -0.11 -0.04 0.93 0.69 2cr6A17 LEU 20 HD23 0.33 0.06 -0.27 -0.04 0.89 0.97 2cr6A17 GLU 21 H 0.11 0.04 0.13 -0.55 8.60 8.34 2cr6A17 GLU 21 HA 0.04 0.26 0.99 -0.75 4.29 4.82 2cr6A17 GLU 21 HB2 0.01 0.02 0.11 -0.04 2.09 2.19 2cr6A17 GLU 21 HB3 0.02 0.07 0.06 -0.04 1.99 2.10 2cr6A17 GLU 21 HG2 0.04 0.09 0.04 -0.04 2.34 2.46 2cr6A17 GLU 21 HG3 0.03 -0.10 0.27 -0.04 2.34 2.50 2cr6A17 ASP 22 H 0.01 0.24 0.27 -0.55 8.40 8.38 2cr6A17 ASP 22 HA 0.12 -0.00 0.41 -0.75 4.63 4.41 2cr6A17 ASP 22 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 2cr6A17 ASP 22 HB3 0.04 0.17 0.29 -0.04 2.70 3.15 2cr6A17 VAL 23 H 0.04 0.62 0.34 -0.55 8.24 8.69 2cr6A17 VAL 23 HA -0.14 0.12 0.77 -0.75 4.13 4.12 2cr6A17 VAL 23 HB -0.17 -0.06 0.01 -0.04 2.12 1.86 2cr6A17 VAL 23 HG13 -0.20 -0.05 -0.04 -0.04 0.97 0.64 2cr6A17 VAL 23 HG23 -1.13 -0.01 -0.26 -0.04 0.95 -0.49 2cr6A17 ASP 24 H -0.06 0.18 0.07 -0.55 8.40 8.05 2cr6A17 ASP 24 HA 0.01 0.30 0.67 -0.75 4.63 4.85 2cr6A17 ASP 24 HB2 -0.00 -0.02 -0.01 -0.04 2.71 2.63 2cr6A17 ASP 24 HB3 0.00 0.09 -0.09 -0.04 2.70 2.66 2cr6A17 VAL 25 H 0.01 0.47 0.16 -0.55 8.24 8.33 2cr6A17 VAL 25 HA -0.01 0.14 0.68 -0.75 4.13 4.19 2cr6A17 VAL 25 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 2cr6A17 VAL 25 HG13 -0.04 -0.00 -0.22 -0.04 0.97 0.67 2cr6A17 VAL 25 HG23 -0.01 0.03 -0.28 -0.04 0.95 0.65 2cr6A17 GLN 26 H -0.01 0.10 0.12 -0.55 8.47 8.14 2cr6A17 GLN 26 HA -0.00 0.27 0.39 -0.75 4.36 4.26 2cr6A17 GLN 26 HB2 -0.01 0.11 0.17 -0.04 2.15 2.38 2cr6A17 GLN 26 HB3 -0.01 -0.07 0.18 -0.04 2.02 2.08 2cr6A17 GLN 26 HG2 -0.01 -0.15 0.07 -0.04 2.40 2.26 2cr6A17 GLN 26 HG3 -0.02 0.15 -0.09 -0.04 2.39 2.39 2cr6A17 GLN 26 HE21 -0.01 -0.06 0.11 -0.04 6.97 6.97 2cr6A17 GLN 26 HE22 -0.02 0.01 0.06 -0.04 7.69 7.70 2cr6A17 GLU 27 H 0.00 0.74 0.09 -0.55 8.60 8.88 2cr6A17 GLU 27 HA 0.02 -0.02 0.12 -0.75 4.29 3.65 2cr6A17 GLU 27 HB2 0.02 -0.18 -0.29 -0.04 2.09 1.59 2cr6A17 GLU 27 HB3 0.01 0.13 -0.16 -0.04 1.99 1.93 2cr6A17 GLU 27 HG2 0.00 -0.06 -0.07 -0.04 2.34 2.17 2cr6A17 GLU 27 HG3 -0.00 -0.00 -0.17 -0.04 2.34 2.13 2cr6A17 GLY 28 H 0.02 -0.02 -0.09 -0.55 8.43 7.80 2cr6A17 GLY 28 HA2 0.02 0.04 0.38 -0.51 4.01 3.93 2cr6A17 GLY 28 HA3 -0.00 0.17 0.68 -0.51 4.01 4.35 2cr6A17 SER 29 H 0.01 0.29 -0.38 -0.55 8.46 7.83 2cr6A17 SER 29 HA 0.00 0.14 0.60 -0.75 4.49 4.47 2cr6A17 SER 29 HB2 -0.00 0.17 -0.05 -0.04 3.95 4.02 2cr6A17 SER 29 HB3 -0.01 -0.13 0.05 -0.04 3.93 3.81 2cr6A17 SER 30 H -0.00 0.15 0.04 -0.55 8.46 8.10 2cr6A17 SER 30 HA 0.01 0.45 0.58 -0.75 4.49 4.78 2cr6A17 SER 30 HB2 -0.01 -0.03 0.05 -0.04 3.95 3.92 2cr6A17 SER 30 HB3 -0.00 0.06 -0.24 -0.04 3.93 3.71 2cr6A17 ALA 31 H 0.03 0.39 -0.04 -0.55 8.40 8.23 2cr6A17 ALA 31 HA -0.07 0.05 0.56 -0.75 4.34 4.12 2cr6A17 ALA 31 HB3 0.01 0.02 -0.04 -0.04 1.41 1.36 2cr6A17 THR 32 H -0.14 0.14 0.19 -0.55 8.28 7.92 2cr6A17 THR 32 HA -0.02 0.29 0.71 -0.75 4.39 4.61 2cr6A17 THR 32 HB -0.09 -0.01 0.14 -0.04 4.32 4.33 2cr6A17 THR 32 HG23 -0.01 -0.03 -0.14 -0.04 1.22 1.00 2cr6A17 PHE 33 H 0.13 0.33 0.20 -0.55 8.34 8.44 2cr6A17 PHE 33 HA 0.10 0.17 0.95 -0.75 4.62 5.08 2cr6A17 PHE 33 HB2 0.16 0.04 0.18 -0.04 3.15 3.49 2cr6A17 PHE 33 HB3 0.40 0.01 0.07 -0.04 3.06 3.49 2cr6A17 PHE 33 HD2 0.08 0.06 -0.13 -0.04 7.28 7.25 2cr6A17 PHE 33 HE2 0.04 -0.03 -0.24 -0.04 7.38 7.11 2cr6A17 PHE 33 HZ 0.04 -0.05 -0.13 -0.04 7.32 7.14 2cr6A17 ARG 34 H 0.10 0.17 -0.01 -0.55 8.46 8.17 2cr6A17 ARG 34 HA 0.21 0.16 0.52 -0.75 4.34 4.48 2cr6A17 ARG 34 HB2 0.08 -0.03 0.03 -0.04 1.90 1.94 2cr6A17 ARG 34 HB3 0.13 0.06 -0.12 -0.04 1.80 1.84 2cr6A17 ARG 34 HG2 0.23 0.00 -0.17 -0.04 1.67 1.69 2cr6A17 ARG 34 HG3 0.09 -0.06 -0.13 -0.04 1.67 1.53 2cr6A17 ARG 34 HD2 0.06 0.01 -0.07 -0.04 3.22 3.18 2cr6A17 ARG 34 HD3 0.11 0.03 -0.11 -0.04 3.22 3.20 2cr6A17 CYS 35 H 0.16 0.20 0.01 -0.55 8.50 8.33 2cr6A17 CYS 35 HA -0.01 0.34 0.49 -0.75 4.58 4.64 2cr6A17 CYS 35 HB2 -0.26 -0.07 -0.11 -0.04 2.97 2.50 2cr6A17 CYS 35 HB3 -0.05 0.02 -0.15 -0.04 2.97 2.74 2cr6A17 ARG 36 H -0.15 0.56 0.18 -0.55 8.46 8.51 2cr6A17 ARG 36 HA -0.45 0.42 0.83 -0.75 4.34 4.39 2cr6A17 ARG 36 HB2 -0.63 0.01 0.08 -0.04 1.90 1.32 2cr6A17 ARG 36 HB3 -0.27 -0.27 0.16 -0.04 1.80 1.38 2cr6A17 ARG 36 HG2 -0.41 0.01 -0.09 -0.04 1.67 1.14 2cr6A17 ARG 36 HG3 -1.61 0.12 -0.10 -0.04 1.67 0.04 2cr6A17 ARG 36 HD2 -0.22 -0.02 -0.04 -0.04 3.22 2.90 2cr6A17 ARG 36 HD3 -0.16 -0.10 -0.07 -0.04 3.22 2.85 2cr6A17 ILE 37 H -0.14 0.77 0.36 -0.55 8.25 8.69 2cr6A17 ILE 37 HA -0.07 -0.10 0.94 -0.75 4.18 4.19 2cr6A17 ILE 37 HB -0.04 0.00 -0.11 -0.04 1.89 1.71 2cr6A17 ILE 37 HG12 0.08 -0.02 -0.07 -0.04 1.49 1.43 2cr6A17 ILE 37 HG13 0.16 0.12 0.20 -0.04 1.21 1.65 2cr6A17 ILE 37 HG23 -0.20 0.03 -0.36 -0.04 0.93 0.36 2cr6A17 ILE 37 HD13 0.05 0.03 -0.21 -0.04 0.88 0.71 2cr6A17 SER 38 H -0.01 0.35 0.16 -0.55 8.46 8.41 2cr6A17 SER 38 HA 0.03 0.05 0.48 -0.75 4.49 4.29 2cr6A17 SER 38 HB2 0.03 -0.01 0.04 -0.04 3.95 3.97 2cr6A17 SER 38 HB3 0.05 0.14 0.21 -0.04 3.93 4.29 2cr6A17 PRO 39 HA 0.06 0.10 0.38 -0.51 4.44 4.46 2cr6A17 PRO 39 HB2 0.09 -0.14 0.05 -0.04 2.28 2.24 2cr6A17 PRO 39 HB3 0.07 0.10 0.13 -0.04 2.02 2.28 2cr6A17 PRO 39 HG2 0.21 -0.01 -0.15 -0.04 2.03 2.05 2cr6A17 PRO 39 HG3 0.13 0.07 0.02 -0.04 2.03 2.21 2cr6A17 PRO 39 HD2 0.27 0.10 0.21 -0.04 3.68 4.23 2cr6A17 PRO 39 HD3 0.09 0.20 0.17 -0.04 3.65 4.07 2cr6A17 ALA 40 H 0.05 0.17 0.14 -0.55 8.40 8.22 2cr6A17 ALA 40 HA 0.03 0.24 0.52 -0.75 4.34 4.39 2cr6A17 ALA 40 HB3 0.04 -0.02 0.07 -0.04 1.41 1.45 2cr6A17 ASN 41 H 0.10 -0.03 -0.53 -0.55 8.53 7.51 2cr6A17 ASN 41 HA 0.08 0.26 0.82 -0.75 4.76 5.17 2cr6A17 ASN 41 HB2 0.05 -0.06 0.04 -0.04 2.88 2.88 2cr6A17 ASN 41 HB3 0.04 0.05 0.17 -0.04 2.79 3.01 2cr6A17 ASN 41 HD21 0.05 -0.15 -0.17 -0.04 7.03 6.71 2cr6A17 ASN 41 HD22 0.04 0.03 -0.10 -0.04 7.74 7.66 2cr6A17 TYR 42 H 0.26 0.27 -0.30 -0.55 8.29 7.97 2cr6A17 TYR 42 HA 0.05 0.08 0.67 -0.75 4.56 4.61 2cr6A17 TYR 42 HB2 0.06 -0.05 -0.08 -0.04 3.06 2.95 2cr6A17 TYR 42 HB3 0.16 0.08 -0.05 -0.04 2.98 3.13 2cr6A17 TYR 42 HD2 0.00 -0.01 -0.30 -0.04 7.15 6.80 2cr6A17 TYR 42 HE2 -0.11 0.02 -0.07 -0.04 6.85 6.65 2cr6A17 GLU 43 H -0.44 0.24 0.18 -0.55 8.60 8.03 2cr6A17 GLU 43 HA 0.02 0.07 0.08 -0.75 4.29 3.71 2cr6A17 GLU 43 HB2 0.06 -0.04 -0.02 -0.04 2.09 2.05 2cr6A17 GLU 43 HB3 0.21 0.14 0.09 -0.04 1.99 2.39 2cr6A17 GLU 43 HG2 0.11 0.01 -0.96 -0.04 2.34 1.46 2cr6A17 GLU 43 HG3 -0.00 0.01 -0.24 -0.04 2.34 2.07 2cr6A17 PRO 44 HA 0.04 0.10 0.33 -0.51 4.44 4.40 2cr6A17 PRO 44 HB2 0.05 0.10 0.04 -0.04 2.28 2.42 2cr6A17 PRO 44 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 2cr6A17 PRO 44 HG2 0.01 0.02 -0.04 -0.04 2.03 1.98 2cr6A17 PRO 44 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 2cr6A17 PRO 44 HD2 -0.08 0.09 0.30 -0.04 3.68 3.95 2cr6A17 PRO 44 HD3 -0.03 0.08 0.21 -0.04 3.65 3.87 2cr6A17 VAL 45 H 0.08 0.17 0.15 -0.55 8.24 8.09 2cr6A17 VAL 45 HA -0.19 0.21 0.96 -0.75 4.13 4.36 2cr6A17 VAL 45 HB 0.19 0.07 -0.00 -0.04 2.12 2.34 2cr6A17 VAL 45 HG13 -0.36 0.02 -0.13 -0.04 0.97 0.45 2cr6A17 VAL 45 HG23 0.35 -0.02 -0.01 -0.04 0.95 1.23 2cr6A17 HIS 46 H -0.48 0.43 0.26 -0.55 8.41 8.08 2cr6A17 HIS 46 HA 0.04 0.19 0.94 -0.75 4.63 5.04 2cr6A17 HIS 46 HB2 -0.04 -0.02 0.07 -0.04 3.26 3.23 2cr6A17 HIS 46 HB3 -0.01 0.01 0.02 -0.04 3.20 3.17 2cr6A17 HIS 46 HD2 0.03 -0.02 -0.11 -0.04 6.97 6.83 2cr6A17 HIS 46 HE1 0.05 -0.00 -0.14 -0.04 7.75 7.61 2cr6A17 TRP 47 H -0.07 0.29 0.21 -0.55 7.97 7.85 2cr6A17 TRP 47 HA 0.03 0.09 0.82 -0.75 4.62 4.81 2cr6A17 TRP 47 HB2 -0.11 0.06 0.01 -0.04 3.23 3.14 2cr6A17 TRP 47 HB3 -0.04 -0.00 -0.10 -0.04 3.23 3.06 2cr6A17 TRP 47 HD1 0.04 0.02 -0.64 -0.04 7.22 6.60 2cr6A17 TRP 47 HE1 0.25 -0.01 -0.21 -0.04 10.20 10.19 2cr6A17 TRP 47 HE3 0.01 -0.02 -0.09 -0.04 7.59 7.45 2cr6A17 TRP 47 HZ2 0.09 0.01 -0.19 -0.04 7.44 7.31 2cr6A17 TRP 47 HZ3 0.05 -0.06 -0.02 -0.04 7.13 7.07 2cr6A17 TRP 47 HH2 0.02 0.35 0.05 -0.04 7.19 7.57 2cr6A17 PHE 48 H 0.27 0.22 -0.04 -0.55 8.34 8.24 2cr6A17 PHE 48 HA 0.05 0.24 0.95 -0.75 4.62 5.10 2cr6A17 PHE 48 HB2 0.09 0.14 0.01 -0.04 3.15 3.35 2cr6A17 PHE 48 HB3 0.05 -0.05 -0.11 -0.04 3.06 2.91 2cr6A17 PHE 48 HD2 -0.03 0.11 -0.26 -0.04 7.28 7.06 2cr6A17 PHE 48 HE2 -0.04 -0.01 -0.13 -0.04 7.38 7.15 2cr6A17 PHE 48 HZ -0.13 0.00 -0.08 -0.04 7.32 7.07 2cr6A17 LEU 49 H 0.21 0.58 0.14 -0.55 8.37 8.75 2cr6A17 LEU 49 HA 0.10 0.12 0.77 -0.75 4.35 4.59 2cr6A17 LEU 49 HB2 0.04 -0.01 -0.21 -0.04 1.64 1.42 2cr6A17 LEU 49 HB3 0.06 0.06 0.10 -0.04 1.64 1.83 2cr6A17 LEU 49 HG 0.02 -0.02 -0.05 -0.04 1.64 1.55 2cr6A17 LEU 49 HD13 0.05 -0.02 -0.10 -0.04 0.93 0.83 2cr6A17 LEU 49 HD23 -0.00 -0.01 -0.14 -0.04 0.89 0.70 2cr6A17 ASP 50 H 0.23 0.54 0.14 -0.55 8.40 8.76 2cr6A17 ASP 50 HA 0.26 0.05 0.44 -0.75 4.63 4.63 2cr6A17 ASP 50 HB2 0.08 0.09 -0.43 -0.04 2.71 2.42 2cr6A17 ASP 50 HB3 0.08 0.04 0.18 -0.04 2.70 2.95 2cr6A17 LYS 51 H 0.09 0.52 0.35 -0.55 8.42 8.82 2cr6A17 LYS 51 HA 0.03 0.11 0.52 -0.75 4.32 4.22 2cr6A17 LYS 51 HB2 0.02 -0.02 0.22 -0.04 1.87 2.05 2cr6A17 LYS 51 HB3 0.01 0.08 0.00 -0.04 1.79 1.83 2cr6A17 LYS 51 HG2 0.02 -0.00 -0.04 -0.04 1.46 1.40 2cr6A17 LYS 51 HG3 0.05 -0.09 -0.10 -0.04 1.46 1.28 2cr6A17 LYS 51 HD2 0.03 0.01 -0.02 -0.04 1.69 1.68 2cr6A17 LYS 51 HD3 0.05 0.07 -0.20 -0.04 1.68 1.55 2cr6A17 LYS 51 HE2 0.03 0.00 0.13 -0.04 2.99 3.11 2cr6A17 LYS 51 HE3 0.02 -0.01 0.04 -0.04 2.99 2.99 2cr6A17 THR 52 H 0.14 0.13 -0.05 -0.55 8.28 7.96 2cr6A17 THR 52 HA 0.10 0.17 0.72 -0.75 4.39 4.61 2cr6A17 THR 52 HB 0.06 -0.01 0.08 -0.04 4.32 4.41 2cr6A17 THR 52 HG23 0.04 0.04 0.02 -0.04 1.22 1.27 2cr6A17 PRO 53 HA -0.35 0.08 0.53 -0.51 4.44 4.18 2cr6A17 PRO 53 HB2 -0.26 0.04 -0.05 -0.04 2.28 1.96 2cr6A17 PRO 53 HB3 0.05 0.02 0.07 -0.04 2.02 2.12 2cr6A17 PRO 53 HG2 0.06 0.02 0.05 -0.04 2.03 2.13 2cr6A17 PRO 53 HG3 0.13 0.04 0.05 -0.04 2.03 2.21 2cr6A17 PRO 53 HD2 0.07 0.12 0.24 -0.04 3.68 4.07 2cr6A17 PRO 53 HD3 0.15 0.15 0.11 -0.04 3.65 4.02 2cr6A17 LEU 54 H -0.63 0.51 0.37 -0.55 8.37 8.07 2cr6A17 LEU 54 HA -0.23 0.13 0.90 -0.75 4.35 4.41 2cr6A17 LEU 54 HB2 -0.07 0.05 -0.06 -0.04 1.64 1.51 2cr6A17 LEU 54 HB3 -0.09 -0.05 -0.12 -0.04 1.64 1.33 2cr6A17 LEU 54 HG -0.06 0.08 -0.54 -0.04 1.64 1.09 2cr6A17 LEU 54 HD13 0.07 -0.05 -0.45 -0.04 0.93 0.45 2cr6A17 LEU 54 HD23 -0.02 0.00 -0.11 -0.04 0.89 0.72 2cr6A17 HIS 55 H -0.10 0.23 0.10 -0.55 8.41 8.09 2cr6A17 HIS 55 HA -0.02 0.17 0.87 -0.75 4.63 4.89 2cr6A17 HIS 55 HB2 -0.02 0.01 -0.04 -0.04 3.26 3.17 2cr6A17 HIS 55 HB3 -0.01 0.03 0.05 -0.04 3.20 3.23 2cr6A17 HIS 55 HD2 -0.02 0.02 -0.15 -0.04 6.97 6.77 2cr6A17 HIS 55 HE1 -0.10 -0.01 -0.06 -0.04 7.75 7.54 2cr6A17 ALA 56 H 0.07 0.13 0.09 -0.55 8.40 8.14 2cr6A17 ALA 56 HA -0.02 -0.01 0.19 -0.75 4.34 3.74 2cr6A17 ALA 56 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2cr6A17 ASN 57 H -0.01 0.57 0.35 -0.55 8.53 8.89 2cr6A17 ASN 57 HA 0.01 0.15 0.60 -0.75 4.76 4.76 2cr6A17 ASN 57 HB2 0.01 -0.12 0.09 -0.04 2.88 2.83 2cr6A17 ASN 57 HB3 0.01 -0.15 0.24 -0.04 2.79 2.85 2cr6A17 ASN 57 HD21 0.04 -0.05 -0.04 -0.04 7.03 6.93 2cr6A17 ASN 57 HD22 0.08 -0.07 -0.13 -0.04 7.74 7.59 2cr6A17 GLU 58 H 0.01 0.16 0.17 -0.55 8.60 8.40 2cr6A17 GLU 58 HA 0.00 0.08 0.37 -0.75 4.29 3.99 2cr6A17 GLU 58 HB2 0.00 -0.00 0.15 -0.04 2.09 2.19 2cr6A17 GLU 58 HB3 0.00 -0.01 0.12 -0.04 1.99 2.06 2cr6A17 GLU 58 HG2 0.00 0.04 -0.09 -0.04 2.34 2.25 2cr6A17 GLU 58 HG3 0.00 0.03 0.11 -0.04 2.34 2.44 2cr6A17 LEU 59 H 0.00 -0.14 -0.43 -0.55 8.37 7.26 2cr6A17 LEU 59 HA 0.01 0.18 0.85 -0.75 4.35 4.63 2cr6A17 LEU 59 HB2 0.01 -0.09 0.04 -0.04 1.64 1.55 2cr6A17 LEU 59 HB3 0.01 0.33 0.00 -0.04 1.64 1.95 2cr6A17 LEU 59 HG 0.01 -0.18 -0.08 -0.04 1.64 1.35 2cr6A17 LEU 59 HD13 0.02 0.00 0.07 -0.04 0.93 0.98 2cr6A17 LEU 59 HD23 0.02 0.01 -0.06 -0.04 0.89 0.82 2cr6A17 ASN 60 H -0.00 -0.13 -0.00 -0.55 8.53 7.85 2cr6A17 ASN 60 HA -0.03 0.05 0.56 -0.75 4.76 4.58 2cr6A17 ASN 60 HB2 -0.02 -0.11 0.20 -0.04 2.88 2.92 2cr6A17 ASN 60 HB3 -0.06 -0.02 -0.16 -0.04 2.79 2.50 2cr6A17 ASN 60 HD21 -0.04 -0.04 -0.08 -0.04 7.03 6.83 2cr6A17 ASN 60 HD22 -0.01 0.02 -0.02 -0.04 7.74 7.69 2cr6A17 GLU 61 H -0.08 0.20 0.04 -0.55 8.60 8.22 2cr6A17 GLU 61 HA -0.05 0.17 0.94 -0.75 4.29 4.60 2cr6A17 GLU 61 HB2 -0.04 0.28 0.08 -0.04 2.09 2.38 2cr6A17 GLU 61 HB3 -0.06 -0.23 0.08 -0.04 1.99 1.74 2cr6A17 GLU 61 HG2 -0.03 -0.08 -0.06 -0.04 2.34 2.12 2cr6A17 GLU 61 HG3 -0.03 0.04 0.04 -0.04 2.34 2.35 2cr6A17 ILE 62 H -0.07 0.23 0.06 -0.55 8.25 7.92 2cr6A17 ILE 62 HA -0.25 0.27 1.04 -0.75 4.18 4.48 2cr6A17 ILE 62 HB -0.07 -0.05 0.14 -0.04 1.89 1.87 2cr6A17 ILE 62 HG12 -0.65 0.06 -0.15 -0.04 1.49 0.71 2cr6A17 ILE 62 HG13 -0.30 -0.02 -0.80 -0.04 1.21 0.04 2cr6A17 ILE 62 HG23 -0.06 0.04 -0.08 -0.04 0.93 0.80 2cr6A17 ILE 62 HD13 -0.09 0.02 -0.21 -0.04 0.88 0.55 2cr6A17 ASP 63 H -0.06 0.53 0.20 -0.55 8.40 8.52 2cr6A17 ASP 63 HA 0.02 0.17 0.70 -0.75 4.63 4.76 2cr6A17 ASP 63 HB2 -0.01 0.02 0.08 -0.04 2.71 2.76 2cr6A17 ASP 63 HB3 0.02 -0.07 0.10 -0.04 2.70 2.71 2cr6A17 ALA 64 H 0.04 0.11 0.04 -0.55 8.40 8.05 2cr6A17 ALA 64 HA 0.04 0.15 0.64 -0.75 4.34 4.41 2cr6A17 ALA 64 HB3 0.09 0.02 -0.01 -0.04 1.41 1.46 2cr6A17 GLN 65 H 0.04 0.18 0.13 -0.55 8.47 8.27 2cr6A17 GLN 65 HA 0.01 0.01 0.39 -0.75 4.36 4.02 2cr6A17 GLN 65 HB2 0.08 0.17 0.14 -0.04 2.15 2.50 2cr6A17 GLN 65 HB3 -0.01 0.09 0.02 -0.04 2.02 2.08 2cr6A17 GLN 65 HG2 -0.03 0.02 0.08 -0.04 2.40 2.43 2cr6A17 GLN 65 HG3 0.00 -0.10 0.06 -0.04 2.39 2.31 2cr6A17 GLN 65 HE21 -0.02 -0.02 -0.02 -0.04 6.97 6.87 2cr6A17 GLN 65 HE22 -0.03 -0.01 -0.04 -0.04 7.69 7.57 2cr6A17 PRO 66 HA 0.04 0.06 0.53 -0.51 4.44 4.56 2cr6A17 PRO 66 HB2 0.02 0.03 0.02 -0.04 2.28 2.31 2cr6A17 PRO 66 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2cr6A17 PRO 66 HG2 -0.03 0.03 0.15 -0.04 2.03 2.14 2cr6A17 PRO 66 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 2cr6A17 PRO 66 HD2 -0.03 0.06 0.23 -0.04 3.68 3.91 2cr6A17 PRO 66 HD3 -0.00 0.14 0.21 -0.04 3.65 3.96 2cr6A17 GLY 67 H 0.06 0.16 0.28 -0.55 8.43 8.38 2cr6A17 GLY 67 HA2 0.08 -0.01 0.35 -0.51 4.01 3.91 2cr6A17 GLY 67 HA3 0.25 0.20 0.81 -0.51 4.01 4.76 2cr6A17 GLY 68 H 0.01 0.17 0.25 -0.55 8.43 8.31 2cr6A17 GLY 68 HA2 -0.12 0.13 0.37 -0.51 4.01 3.88 2cr6A17 GLY 68 HA3 -0.07 0.13 0.47 -0.51 4.01 4.03 2cr6A17 TYR 69 H 0.05 0.24 -0.61 -0.55 8.29 7.42 2cr6A17 TYR 69 HA -0.03 0.21 0.63 -0.75 4.56 4.62 2cr6A17 TYR 69 HB2 -0.04 0.01 -0.26 -0.04 3.06 2.72 2cr6A17 TYR 69 HB3 -0.01 -0.10 -0.11 -0.04 2.98 2.72 2cr6A17 TYR 69 HD2 -0.01 -0.01 -0.25 -0.04 7.15 6.84 2cr6A17 TYR 69 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.75 2cr6A17 HIS 70 H 0.07 0.54 0.10 -0.55 8.41 8.58 2cr6A17 HIS 70 HA 0.19 0.10 0.62 -0.75 4.63 4.78 2cr6A17 HIS 70 HB2 0.22 0.01 0.15 -0.04 3.26 3.61 2cr6A17 HIS 70 HB3 0.61 0.03 -0.03 -0.04 3.20 3.76 2cr6A17 HIS 70 HD2 0.25 0.11 0.02 -0.04 6.97 7.31 2cr6A17 HIS 70 HE1 0.21 0.06 -0.02 -0.04 7.75 7.97 2cr6A17 VAL 71 H 0.14 0.15 0.02 -0.55 8.24 7.99 2cr6A17 VAL 71 HA 0.15 0.25 0.69 -0.75 4.13 4.47 2cr6A17 VAL 71 HB 0.02 -0.08 -0.01 -0.04 2.12 2.01 2cr6A17 VAL 71 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.72 2cr6A17 VAL 71 HG23 0.08 0.00 -0.20 -0.04 0.95 0.80 2cr6A17 LEU 72 H -0.04 0.18 0.09 -0.55 8.37 8.06 2cr6A17 LEU 72 HA -0.41 0.34 1.11 -0.75 4.35 4.63 2cr6A17 LEU 72 HB2 -2.09 0.05 -0.08 -0.04 1.64 -0.53 2cr6A17 LEU 72 HB3 -0.42 -0.04 0.17 -0.04 1.64 1.31 2cr6A17 LEU 72 HG -0.22 -0.02 -0.30 -0.04 1.64 1.05 2cr6A17 LEU 72 HD13 -0.73 0.04 -0.16 -0.04 0.93 0.04 2cr6A17 LEU 72 HD23 0.02 -0.02 -0.10 -0.04 0.89 0.75 2cr6A17 THR 73 H -0.14 0.63 0.13 -0.55 8.28 8.35 2cr6A17 THR 73 HA -0.01 0.36 0.76 -0.75 4.39 4.75 2cr6A17 THR 73 HB -0.04 0.00 0.14 -0.04 4.32 4.38 2cr6A17 THR 73 HG23 -0.02 -0.01 -0.24 -0.04 1.22 0.91 2cr6A17 LEU 74 H 0.05 0.45 -0.02 -0.55 8.37 8.31 2cr6A17 LEU 74 HA -0.01 0.02 0.52 -0.75 4.35 4.12 2cr6A17 LEU 74 HB2 0.10 -0.02 0.14 -0.04 1.64 1.81 2cr6A17 LEU 74 HB3 0.04 0.04 -0.04 -0.04 1.64 1.64 2cr6A17 LEU 74 HG -0.02 -0.04 -0.12 -0.04 1.64 1.42 2cr6A17 LEU 74 HD13 0.06 0.00 -0.10 -0.04 0.93 0.86 2cr6A17 LEU 74 HD23 -0.01 0.00 -0.11 -0.04 0.89 0.74 2cr6A17 ARG 75 H -0.00 0.56 0.35 -0.55 8.46 8.81 2cr6A17 ARG 75 HA 0.01 -0.01 0.34 -0.75 4.34 3.93 2cr6A17 ARG 75 HB2 0.01 0.09 0.18 -0.04 1.90 2.14 2cr6A17 ARG 75 HB3 0.01 -0.09 0.06 -0.04 1.80 1.75 2cr6A17 ARG 75 HG2 -0.00 -0.17 -0.08 -0.04 1.67 1.38 2cr6A17 ARG 75 HG3 -0.01 0.29 0.16 -0.04 1.67 2.07 2cr6A17 ARG 75 HD2 -0.01 -0.05 -0.02 -0.04 3.22 3.10 2cr6A17 ARG 75 HD3 0.00 0.08 0.04 -0.04 3.22 3.31 2cr6A17 GLN 76 H 0.02 0.20 -0.02 -0.55 8.47 8.12 2cr6A17 GLN 76 HA 0.03 0.11 0.45 -0.75 4.36 4.20 2cr6A17 GLN 76 HB2 0.03 0.14 0.10 -0.04 2.15 2.38 2cr6A17 GLN 76 HB3 0.05 -0.05 0.12 -0.04 2.02 2.10 2cr6A17 GLN 76 HG2 0.05 0.04 0.07 -0.04 2.40 2.52 2cr6A17 GLN 76 HG3 0.04 0.00 -0.18 -0.04 2.39 2.21 2cr6A17 GLN 76 HE21 0.10 -0.11 0.02 -0.04 6.97 6.93 2cr6A17 GLN 76 HE22 0.14 -0.04 0.13 -0.04 7.69 7.89 2cr6A17 LEU 77 H 0.02 0.08 -0.12 -0.55 8.37 7.81 2cr6A17 LEU 77 HA 0.03 0.22 0.49 -0.75 4.35 4.34 2cr6A17 LEU 77 HB2 0.03 -0.08 0.04 -0.04 1.64 1.59 2cr6A17 LEU 77 HB3 0.04 -0.05 0.07 -0.04 1.64 1.65 2cr6A17 LEU 77 HG 0.04 0.21 -0.24 -0.04 1.64 1.61 2cr6A17 LEU 77 HD13 0.07 -0.02 -0.03 -0.04 0.93 0.90 2cr6A17 LEU 77 HD23 0.06 -0.04 -0.06 -0.04 0.89 0.82 2cr6A17 ALA 78 H 0.03 0.27 0.15 -0.55 8.40 8.31 2cr6A17 ALA 78 HA 0.02 0.19 0.73 -0.75 4.34 4.52 2cr6A17 ALA 78 HB3 0.02 0.02 -0.01 -0.04 1.41 1.41 2cr6A17 LEU 79 H 0.02 0.23 0.12 -0.55 8.37 8.18 2cr6A17 LEU 79 HA 0.02 0.21 0.41 -0.75 4.35 4.24 2cr6A17 LEU 79 HB2 0.02 0.00 0.06 -0.04 1.64 1.68 2cr6A17 LEU 79 HB3 0.02 0.08 0.11 -0.04 1.64 1.81 2cr6A17 LEU 79 HG 0.01 -0.07 0.02 -0.04 1.64 1.56 2cr6A17 LEU 79 HD13 0.01 0.01 0.02 -0.04 0.93 0.93 2cr6A17 LEU 79 HD23 0.01 0.10 -0.30 -0.04 0.89 0.66 2cr6A17 LYS 80 H 0.02 -0.01 -0.45 -0.55 8.42 7.43 2cr6A17 LYS 80 HA 0.02 0.19 0.52 -0.75 4.32 4.30 2cr6A17 LYS 80 HB2 0.02 0.07 0.10 -0.04 1.87 2.03 2cr6A17 LYS 80 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 2cr6A17 LYS 80 HG2 0.02 -0.17 -0.12 -0.04 1.46 1.15 2cr6A17 LYS 80 HG3 0.03 0.08 -0.17 -0.04 1.46 1.35 2cr6A17 LYS 80 HD2 0.02 0.05 -0.00 -0.04 1.69 1.71 2cr6A17 LYS 80 HD3 0.02 -0.07 -0.00 -0.04 1.68 1.59 2cr6A17 LYS 80 HE2 0.02 -0.07 -0.02 -0.04 2.99 2.88 2cr6A17 LYS 80 HE3 0.02 0.05 -0.02 -0.04 2.99 3.00 2cr6A17 ASP 81 H 0.03 0.40 -0.51 -0.55 8.40 7.78 2cr6A17 ASP 81 HA 0.04 0.16 0.60 -0.75 4.63 4.68 2cr6A17 ASP 81 HB2 0.04 -0.17 0.11 -0.04 2.71 2.64 2cr6A17 ASP 81 HB3 0.05 0.01 -0.06 -0.04 2.70 2.67 2cr6A17 SER 82 H 0.04 0.13 -0.22 -0.55 8.46 7.87 2cr6A17 SER 82 HA 0.06 0.06 0.33 -0.75 4.49 4.19 2cr6A17 SER 82 HB2 0.03 0.02 0.19 -0.04 3.95 4.15 2cr6A17 SER 82 HB3 0.04 -0.13 0.20 -0.04 3.93 3.99 2cr6A17 GLY 83 H 0.05 0.27 0.26 -0.55 8.43 8.46 2cr6A17 GLY 83 HA2 0.03 0.08 0.53 -0.51 4.01 4.14 2cr6A17 GLY 83 HA3 0.04 -0.04 0.36 -0.51 4.01 3.86 2cr6A17 THR 84 H -0.00 0.15 0.11 -0.55 8.28 7.99 2cr6A17 THR 84 HA -0.11 0.10 0.89 -0.75 4.39 4.52 2cr6A17 THR 84 HB -0.31 -0.04 0.06 -0.04 4.32 4.00 2cr6A17 THR 84 HG23 -0.39 0.01 -0.18 -0.04 1.22 0.62 2cr6A17 ILE 85 H -0.23 0.27 0.23 -0.55 8.25 7.96 2cr6A17 ILE 85 HA -0.10 0.24 0.67 -0.75 4.18 4.24 2cr6A17 ILE 85 HB -0.38 -0.11 0.16 -0.04 1.89 1.51 2cr6A17 ILE 85 HG12 -0.70 -0.06 0.05 -0.04 1.49 0.74 2cr6A17 ILE 85 HG13 -2.10 0.00 -0.04 -0.04 1.21 -0.97 2cr6A17 ILE 85 HG23 0.05 0.02 -0.10 -0.04 0.93 0.86 2cr6A17 ILE 85 HD13 -0.19 0.02 -0.06 -0.04 0.88 0.61 2cr6A17 TYR 86 H 0.14 0.57 0.16 -0.55 8.29 8.61 2cr6A17 TYR 86 HA -0.01 0.40 0.90 -0.75 4.56 5.10 2cr6A17 TYR 86 HB2 0.05 -0.14 0.04 -0.04 3.06 2.98 2cr6A17 TYR 86 HB3 -0.05 0.05 0.05 -0.04 2.98 2.99 2cr6A17 TYR 86 HD2 -0.01 -0.01 -0.01 -0.04 7.15 7.08 2cr6A17 TYR 86 HE2 -0.01 -0.03 0.02 -0.04 6.85 6.79 2cr6A17 PHE 87 H 0.02 0.17 -0.15 -0.55 8.34 7.83 2cr6A17 PHE 87 HA -0.44 0.09 0.48 -0.75 4.62 4.01 2cr6A17 PHE 87 HB2 -0.78 0.02 0.03 -0.04 3.15 2.38 2cr6A17 PHE 87 HB3 -0.34 -0.20 0.05 -0.04 3.06 2.53 2cr6A17 PHE 87 HD2 -1.60 -0.10 -0.15 -0.04 7.28 5.39 2cr6A17 PHE 87 HE2 -0.38 -0.04 -0.17 -0.04 7.38 6.74 2cr6A17 PHE 87 HZ -0.36 0.01 -0.08 -0.04 7.32 6.84 2cr6A17 GLU 88 H -1.41 0.56 0.26 -0.55 8.60 7.46 2cr6A17 GLU 88 HA -0.30 0.23 0.80 -0.75 4.29 4.27 2cr6A17 GLU 88 HB2 0.13 -0.05 -0.07 -0.04 2.09 2.06 2cr6A17 GLU 88 HB3 0.02 -0.04 -0.09 -0.04 1.99 1.84 2cr6A17 GLU 88 HG2 -0.11 0.07 -0.00 -0.04 2.34 2.26 2cr6A17 GLU 88 HG3 -0.11 0.15 -0.25 -0.04 2.34 2.09 2cr6A17 ALA 89 H -0.26 0.34 -0.16 -0.55 8.40 7.78 2cr6A17 ALA 89 HA -0.27 0.09 0.49 -0.75 4.34 3.89 2cr6A17 ALA 89 HB3 -0.46 0.04 -0.09 -0.04 1.41 0.85 2cr6A17 GLY 90 H 0.04 0.20 0.03 -0.55 8.43 8.15 2cr6A17 GLY 90 HA2 0.08 0.07 0.29 -0.51 4.01 3.94 2cr6A17 GLY 90 HA3 -0.07 0.02 0.59 -0.51 4.01 4.04 2cr6A17 ASP 91 H -0.08 0.13 0.24 -0.55 8.40 8.15 2cr6A17 ASP 91 HA -0.04 0.23 0.84 -0.75 4.63 4.90 2cr6A17 ASP 91 HB2 -0.03 -0.06 -0.01 -0.04 2.71 2.57 2cr6A17 ASP 91 HB3 -0.04 0.01 0.13 -0.04 2.70 2.76 2cr6A17 GLN 92 H -0.09 0.14 -0.23 -0.55 8.47 7.74 2cr6A17 GLN 92 HA -0.02 0.25 0.87 -0.75 4.36 4.71 2cr6A17 GLN 92 HB2 -0.06 0.08 -0.01 -0.04 2.15 2.12 2cr6A17 GLN 92 HB3 -0.01 -0.12 0.06 -0.04 2.02 1.91 2cr6A17 GLN 92 HG2 -0.05 -0.04 -0.14 -0.04 2.40 2.13 2cr6A17 GLN 92 HG3 -0.02 -0.14 -0.17 -0.04 2.39 2.01 2cr6A17 GLN 92 HE21 -0.00 0.03 -0.13 -0.04 6.97 6.83 2cr6A17 GLN 92 HE22 0.03 -0.01 0.04 -0.04 7.69 7.70 2cr6A17 ARG 93 H 0.00 0.13 -0.00 -0.55 8.46 8.05 2cr6A17 ARG 93 HA -0.01 0.19 0.46 -0.75 4.34 4.22 2cr6A17 ARG 93 HB2 -0.04 0.10 -0.32 -0.04 1.90 1.59 2cr6A17 ARG 93 HB3 0.01 -0.06 -0.00 -0.04 1.80 1.71 2cr6A17 ARG 93 HG2 0.11 0.11 -0.11 -0.04 1.67 1.74 2cr6A17 ARG 93 HG3 -0.04 0.14 0.05 -0.04 1.67 1.77 2cr6A17 ARG 93 HD2 -0.05 -0.06 -0.08 -0.04 3.22 2.99 2cr6A17 ARG 93 HD3 -0.11 -0.03 -0.07 -0.04 3.22 2.97 2cr6A17 ALA 94 H 0.11 0.15 0.03 -0.55 8.40 8.15 2cr6A17 ALA 94 HA 0.02 0.14 0.60 -0.75 4.34 4.34 2cr6A17 ALA 94 HB3 -0.03 -0.05 0.08 -0.04 1.41 1.37 2cr6A17 SER 95 H -0.02 0.12 0.09 -0.55 8.46 8.09 2cr6A17 SER 95 HA -0.24 0.36 0.66 -0.75 4.49 4.51 2cr6A17 SER 95 HB2 -0.14 -0.02 -0.05 -0.04 3.95 3.69 2cr6A17 SER 95 HB3 -0.01 0.15 -0.14 -0.04 3.93 3.90 2cr6A17 ALA 96 H -0.16 0.39 0.17 -0.55 8.40 8.26 2cr6A17 ALA 96 HA 0.03 0.33 0.88 -0.75 4.34 4.82 2cr6A17 ALA 96 HB3 0.22 -0.01 -0.19 -0.04 1.41 1.39 2cr6A17 ALA 97 H 0.06 0.32 0.16 -0.55 8.40 8.40 2cr6A17 ALA 97 HA 0.02 0.17 0.62 -0.75 4.34 4.39 2cr6A17 ALA 97 HB3 0.04 0.01 0.19 -0.04 1.41 1.61 2cr6A17 LEU 98 H 0.05 0.40 0.30 -0.55 8.37 8.57 2cr6A17 LEU 98 HA 0.37 0.07 0.66 -0.75 4.35 4.70 2cr6A17 LEU 98 HB2 0.10 -0.04 -0.02 -0.04 1.64 1.64 2cr6A17 LEU 98 HB3 0.04 -0.08 -0.14 -0.04 1.64 1.42 2cr6A17 LEU 98 HG 0.10 -0.12 -0.20 -0.04 1.64 1.39 2cr6A17 LEU 98 HD13 0.35 0.04 -0.26 -0.04 0.93 1.02 2cr6A17 LEU 98 HD23 0.03 0.06 -0.11 -0.04 0.89 0.83 2cr6A17 ARG 99 H 0.10 0.71 0.36 -0.55 8.46 9.08 2cr6A17 ARG 99 HA 0.05 0.11 0.81 -0.75 4.34 4.57 2cr6A17 ARG 99 HB2 0.03 0.10 0.34 -0.04 1.90 2.32 2cr6A17 ARG 99 HB3 0.03 -0.08 0.05 -0.04 1.80 1.76 2cr6A17 ARG 99 HG2 0.05 -0.04 -0.27 -0.04 1.67 1.36 2cr6A17 ARG 99 HG3 0.03 0.00 0.01 -0.04 1.67 1.67 2cr6A17 ARG 99 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.16 2cr6A17 ARG 99 HD3 0.03 0.03 -0.07 -0.04 3.22 3.17 2cr6A17 VAL 100 H 0.04 0.22 0.09 -0.55 8.24 8.04 2cr6A17 VAL 100 HA 0.03 0.28 0.78 -0.75 4.13 4.46 2cr6A17 VAL 100 HB 0.04 -0.05 0.06 -0.04 2.12 2.13 2cr6A17 VAL 100 HG13 0.03 0.01 -0.27 -0.04 0.97 0.69 2cr6A17 VAL 100 HG23 0.07 0.03 -0.38 -0.04 0.95 0.62 2cr6A17 THR 101 H 0.01 0.22 -0.04 -0.55 8.28 7.92 2cr6A17 THR 101 HA 0.01 0.15 0.72 -0.75 4.39 4.52 2cr6A17 THR 101 HB 0.00 -0.05 0.13 -0.04 4.32 4.36 2cr6A17 THR 101 HG23 0.01 -0.00 -0.10 -0.04 1.22 1.08 2cr6A17 GLU 102 H 0.00 0.09 0.15 -0.55 8.60 8.30 2cr6A17 GLU 102 HA 0.00 0.02 0.37 -0.75 4.29 3.93 2cr6A17 GLU 102 HB2 -0.00 -0.02 0.11 -0.04 2.09 2.13 2cr6A17 GLU 102 HB3 -0.00 0.11 0.05 -0.04 1.99 2.10 2cr6A17 GLU 102 HG2 0.00 0.04 0.08 -0.04 2.34 2.42 2cr6A17 GLU 102 HG3 0.00 -0.03 0.09 -0.04 2.34 2.36 2cr6A17 LYS 103 H -0.01 0.18 0.17 -0.55 8.42 8.20 2cr6A17 LYS 103 HA -0.02 0.18 0.87 -0.75 4.32 4.60 2cr6A17 LYS 103 HB2 -0.02 0.04 0.07 -0.04 1.87 1.92 2cr6A17 LYS 103 HB3 -0.01 -0.01 -0.15 -0.04 1.79 1.58 2cr6A17 LYS 103 HG2 -0.04 -0.17 -0.58 -0.04 1.46 0.62 2cr6A17 LYS 103 HG3 -0.04 0.24 -0.22 -0.04 1.46 1.40 2cr6A17 LYS 103 HD2 -0.02 0.00 -0.21 -0.04 1.69 1.43 2cr6A17 LYS 103 HD3 -0.01 -0.17 0.01 -0.04 1.68 1.47 2cr6A17 LYS 103 HE2 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2cr6A17 LYS 103 HE3 -0.04 -0.04 -0.34 -0.04 2.99 2.52 2cr6A17 PRO 104 HA -0.02 0.08 0.45 -0.51 4.44 4.43 2cr6A17 PRO 104 HB2 -0.03 0.04 -0.01 -0.04 2.28 2.24 2cr6A17 PRO 104 HB3 -0.02 0.01 0.10 -0.04 2.02 2.07 2cr6A17 PRO 104 HG2 -0.04 0.07 0.11 -0.04 2.03 2.12 2cr6A17 PRO 104 HG3 -0.03 0.03 0.09 -0.04 2.03 2.08 2cr6A17 PRO 104 HD2 -0.03 0.17 0.24 -0.04 3.68 4.02 2cr6A17 PRO 104 HD3 -0.02 0.13 0.18 -0.04 3.65 3.90 2cr6A17 SER 105 H -0.06 0.21 -0.09 -0.55 8.46 7.98 2cr6A17 SER 105 HA -0.08 0.12 0.48 -0.75 4.49 4.26 2cr6A17 SER 105 HB2 -0.10 -0.07 -0.14 -0.04 3.95 3.60 2cr6A17 SER 105 HB3 -0.18 -0.00 -0.04 -0.04 3.93 3.66 2cr6A17 VAL 106 H -0.15 0.30 0.12 -0.55 8.24 7.97 2cr6A17 VAL 106 HA -0.21 0.07 0.48 -0.75 4.13 3.70 2cr6A17 VAL 106 HB -0.05 0.17 -0.26 -0.04 2.12 1.94 2cr6A17 VAL 106 HG13 -0.02 -0.01 -0.24 -0.04 0.97 0.67 2cr6A17 VAL 106 HG23 -0.00 -0.05 -0.08 -0.04 0.95 0.77 2cr6A17 PHE 107 H -0.04 0.12 0.09 -0.55 8.34 7.96 2cr6A17 PHE 107 HA 0.00 0.16 0.70 -0.75 4.62 4.72 2cr6A17 PHE 107 HB2 0.00 -0.03 0.22 -0.04 3.15 3.30 2cr6A17 PHE 107 HB3 0.00 0.07 0.04 -0.04 3.06 3.14 2cr6A17 PHE 107 HD2 0.00 0.04 0.03 -0.04 7.28 7.30 2cr6A17 PHE 107 HE2 0.00 0.01 -0.02 -0.04 7.38 7.32 2cr6A17 PHE 107 HZ 0.00 -0.00 -0.03 -0.04 7.32 7.25 2cr6A17 SER 108 H 0.19 0.17 0.10 -0.55 8.46 8.38 2cr6A17 SER 108 HA 0.06 -0.00 0.32 -0.75 4.49 4.12 2cr6A17 SER 108 HB2 0.05 -0.00 -0.18 -0.04 3.95 3.78 2cr6A17 SER 108 HB3 0.07 0.20 0.10 -0.04 3.93 4.26 2cr6A17 ARG 109 H 0.04 0.08 0.01 -0.55 8.46 8.04 2cr6A17 ARG 109 HA 0.04 0.20 0.76 -0.75 4.34 4.59 2cr6A17 ARG 109 HB2 0.03 0.12 -0.08 -0.04 1.90 1.93 2cr6A17 ARG 109 HB3 0.03 -0.17 0.13 -0.04 1.80 1.75 2cr6A17 ARG 109 HG2 0.02 -0.06 -0.16 -0.04 1.67 1.43 2cr6A17 ARG 109 HG3 0.03 0.17 0.05 -0.04 1.67 1.88 2cr6A17 ARG 109 HD2 0.03 0.12 0.11 -0.04 3.22 3.43 2cr6A17 ARG 109 HD3 0.03 -0.17 -0.14 -0.04 3.22 2.90 2cr6A17 SER 110 H 0.03 0.11 0.06 -0.55 8.46 8.12 2cr6A17 SER 110 HA 0.02 0.15 0.73 -0.75 4.49 4.63 2cr6A17 SER 110 HB2 0.02 0.08 -0.13 -0.04 3.95 3.87 2cr6A17 SER 110 HB3 0.02 -0.04 0.07 -0.04 3.93 3.95 2cr6A17 GLY 111 H 0.02 0.26 0.11 -0.55 8.43 8.26 2cr6A17 GLY 111 HA2 0.02 0.01 0.31 -0.51 4.01 3.84 2cr6A17 GLY 111 HA3 0.02 0.13 0.58 -0.51 4.01 4.22 2cr6A17 PRO 112 HA 0.01 0.08 0.42 -0.51 4.44 4.43 2cr6A17 PRO 112 HB2 0.01 0.03 -0.05 -0.04 2.28 2.23 2cr6A17 PRO 112 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 2cr6A17 PRO 112 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 2cr6A17 PRO 112 HG3 0.01 0.05 0.04 -0.04 2.03 2.09 2cr6A17 PRO 112 HD2 0.01 0.12 0.21 -0.04 3.68 3.99 2cr6A17 PRO 112 HD3 0.01 0.12 0.16 -0.04 3.65 3.91 2cr6A17 SER 113 H 0.01 0.15 0.10 -0.55 8.46 8.17 2cr6A17 SER 113 HA 0.01 0.21 0.92 -0.75 4.49 4.88 2cr6A17 SER 113 HB2 0.01 0.04 -0.04 -0.04 3.95 3.91 2cr6A17 SER 113 HB3 0.00 -0.04 0.12 -0.04 3.93 3.97 2cr6A17 SER 114 H 0.01 0.25 0.05 -0.55 8.46 8.23 2cr6A17 SER 114 HA 0.01 0.09 0.83 -0.75 4.49 4.67 2cr6A17 SER 114 HB2 0.01 0.01 -0.02 -0.04 3.95 3.92 2cr6A17 SER 114 HB3 0.01 0.00 -0.02 -0.04 3.93 3.88 2cr6A17 GLY 115 H 0.01 0.15 0.06 -0.55 8.43 8.10 2cr6A17 GLY 115 HA2 0.01 0.05 0.14 -0.51 4.01 3.70 2cr6A17 GLY 115 HA3 0.01 0.22 0.51 -0.51 4.01 4.24