============================================================================= 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 -19.812 -8.192 8.061 -99.200 -91.000 PHE 33 1.000 -10.071 7.483 -3.962 -99.200 -91.000 TYR 42 0.840 -10.925 -2.168 11.514 -99.200 -91.000 HIS 46 0.900 -3.352 -1.397 8.106 -99.200 -91.000 TRP 47 1.040 -7.305 4.260 3.898 -99.200 -91.000 TRP6 47 1.020 -8.991 5.028 2.438 -99.200 -91.000 PHE 48 1.000 -2.086 -1.754 1.819 -99.200 -91.000 HIS 55 0.900 1.714 3.356 5.630 -99.200 -91.000 TYR 69 0.840 -19.852 7.629 5.840 -99.200 -91.000 HIS 70 0.900 -12.054 4.541 8.708 -99.200 -91.000 TYR 86 0.840 -6.755 -3.139 -5.210 -99.200 -91.000 PHE 87 1.000 -10.624 0.617 4.487 -99.200 -91.000 PHE 107 1.000 3.959 23.217 -5.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cr6A4 GLY 1 HA2 -0.00 -0.06 0.15 -0.51 4.01 3.59 2cr6A4 GLY 1 HA3 -0.00 -0.11 0.24 -0.51 4.01 3.63 2cr6A4 SER 2 H -0.00 0.04 0.10 -0.55 8.46 8.05 2cr6A4 SER 2 HA -0.00 0.06 0.55 -0.75 4.49 4.34 2cr6A4 SER 2 HB2 -0.00 -0.04 0.12 -0.04 3.95 3.99 2cr6A4 SER 2 HB3 -0.00 0.02 0.05 -0.04 3.93 3.95 2cr6A4 SER 3 H -0.00 0.06 0.18 -0.55 8.46 8.15 2cr6A4 SER 3 HA -0.00 0.21 0.73 -0.75 4.49 4.68 2cr6A4 SER 3 HB2 -0.00 -0.06 0.12 -0.04 3.95 3.96 2cr6A4 SER 3 HB3 -0.00 0.08 0.06 -0.04 3.93 4.02 2cr6A4 GLY 4 H 0.00 0.18 0.03 -0.55 8.43 8.09 2cr6A4 GLY 4 HA2 -0.00 0.03 0.32 -0.51 4.01 3.85 2cr6A4 GLY 4 HA3 -0.00 0.18 0.77 -0.51 4.01 4.45 2cr6A4 SER 5 H 0.00 0.19 -0.10 -0.55 8.46 8.01 2cr6A4 SER 5 HA 0.01 0.07 0.22 -0.75 4.49 4.05 2cr6A4 SER 5 HB2 0.02 -0.08 -0.12 -0.04 3.95 3.73 2cr6A4 SER 5 HB3 0.01 0.14 0.10 -0.04 3.93 4.14 2cr6A4 SER 6 H 0.00 -0.01 -0.24 -0.55 8.46 7.67 2cr6A4 SER 6 HA -0.00 0.05 0.44 -0.75 4.49 4.23 2cr6A4 SER 6 HB2 -0.00 -0.01 -0.00 -0.04 3.95 3.89 2cr6A4 SER 6 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.95 2cr6A4 GLY 7 H -0.00 0.10 0.20 -0.55 8.43 8.19 2cr6A4 GLY 7 HA2 -0.01 -0.02 0.32 -0.51 4.01 3.80 2cr6A4 GLY 7 HA3 -0.00 0.03 0.43 -0.51 4.01 3.96 2cr6A4 LEU 8 H -0.01 0.04 0.14 -0.55 8.37 8.00 2cr6A4 LEU 8 HA 0.00 0.10 0.49 -0.75 4.35 4.18 2cr6A4 LEU 8 HB2 -0.00 -0.02 0.09 -0.04 1.64 1.66 2cr6A4 LEU 8 HB3 -0.00 0.01 -0.04 -0.04 1.64 1.56 2cr6A4 LEU 8 HG -0.01 -0.05 0.04 -0.04 1.64 1.57 2cr6A4 LEU 8 HD13 -0.01 0.00 -0.01 -0.04 0.93 0.87 2cr6A4 LEU 8 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.81 2cr6A4 VAL 9 H 0.01 0.17 0.07 -0.55 8.24 7.94 2cr6A4 VAL 9 HA 0.01 0.15 0.90 -0.75 4.13 4.44 2cr6A4 VAL 9 HB 0.03 -0.03 0.10 -0.04 2.12 2.17 2cr6A4 VAL 9 HG13 0.01 0.00 -0.09 -0.04 0.97 0.85 2cr6A4 VAL 9 HG23 0.01 0.06 -0.33 -0.04 0.95 0.66 2cr6A4 GLN 10 H 0.01 0.15 0.05 -0.55 8.47 8.13 2cr6A4 GLN 10 HA 0.01 0.03 0.44 -0.75 4.36 4.08 2cr6A4 GLN 10 HB2 0.00 0.02 0.05 -0.04 2.15 2.18 2cr6A4 GLN 10 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 2cr6A4 GLN 10 HG2 0.00 -0.01 0.09 -0.04 2.40 2.43 2cr6A4 GLN 10 HG3 0.01 0.04 -0.16 -0.04 2.39 2.24 2cr6A4 GLN 10 HE21 0.00 0.02 -0.07 -0.04 6.97 6.89 2cr6A4 GLN 10 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.62 2cr6A4 GLY 11 H 0.02 0.10 0.04 -0.55 8.43 8.04 2cr6A4 GLY 11 HA2 0.01 0.12 0.48 -0.51 4.01 4.11 2cr6A4 GLY 11 HA3 0.03 0.04 0.37 -0.51 4.01 3.93 2cr6A4 ARG 12 H 0.06 0.18 0.14 -0.55 8.46 8.29 2cr6A4 ARG 12 HA 0.03 0.11 0.76 -0.75 4.34 4.49 2cr6A4 ARG 12 HB2 0.06 0.00 0.11 -0.04 1.90 2.03 2cr6A4 ARG 12 HB3 0.15 0.04 0.01 -0.04 1.80 1.96 2cr6A4 ARG 12 HG2 0.04 -0.01 0.07 -0.04 1.67 1.72 2cr6A4 ARG 12 HG3 0.06 -0.01 0.02 -0.04 1.67 1.70 2cr6A4 ARG 12 HD2 0.07 0.12 -0.16 -0.04 3.22 3.20 2cr6A4 ARG 12 HD3 0.02 -0.11 0.08 -0.04 3.22 3.17 2cr6A4 ARG 13 H -0.01 0.12 0.17 -0.55 8.46 8.19 2cr6A4 ARG 13 HA -0.08 -0.01 0.48 -0.75 4.34 3.98 2cr6A4 ARG 13 HB2 -0.06 0.00 0.15 -0.04 1.90 1.95 2cr6A4 ARG 13 HB3 -0.17 -0.01 0.03 -0.04 1.80 1.61 2cr6A4 ARG 13 HG2 -0.12 -0.03 0.06 -0.04 1.67 1.55 2cr6A4 ARG 13 HG3 -0.09 -0.01 0.01 -0.04 1.67 1.54 2cr6A4 ARG 13 HD2 -0.68 -0.05 -0.13 -0.04 3.22 2.31 2cr6A4 ARG 13 HD3 -0.62 0.08 -0.44 -0.04 3.22 2.20 2cr6A4 VAL 14 H -0.16 0.00 0.26 -0.55 8.24 7.79 2cr6A4 VAL 14 HA -0.16 0.40 0.85 -0.75 4.13 4.47 2cr6A4 VAL 14 HB -0.18 -0.12 0.22 -0.04 2.12 2.00 2cr6A4 VAL 14 HG13 -0.19 -0.05 -0.12 -0.04 0.97 0.57 2cr6A4 VAL 14 HG23 -0.48 -0.02 -0.24 -0.04 0.95 0.17 2cr6A4 HIS 15 H -0.03 0.38 0.14 -0.55 8.41 8.35 2cr6A4 HIS 15 HA -0.03 0.17 0.91 -0.75 4.63 4.92 2cr6A4 HIS 15 HB2 -0.02 -0.04 0.05 -0.04 3.26 3.21 2cr6A4 HIS 15 HB3 -0.02 0.05 -0.09 -0.04 3.20 3.10 2cr6A4 HIS 15 HD2 -0.00 -0.02 -0.11 -0.04 6.97 6.79 2cr6A4 HIS 15 HE1 -0.01 -0.00 -0.03 -0.04 7.75 7.66 2cr6A4 ILE 16 H 0.07 0.19 0.04 -0.55 8.25 8.00 2cr6A4 ILE 16 HA -0.02 0.02 0.42 -0.75 4.18 3.85 2cr6A4 ILE 16 HB 0.01 0.04 0.17 -0.04 1.89 2.07 2cr6A4 ILE 16 HG12 0.02 -0.01 0.02 -0.04 1.49 1.49 2cr6A4 ILE 16 HG13 0.02 0.06 -0.06 -0.04 1.21 1.18 2cr6A4 ILE 16 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 2cr6A4 ILE 16 HD13 0.04 0.01 -0.17 -0.04 0.88 0.72 2cr6A4 ILE 17 H -0.05 0.21 0.49 -0.55 8.25 8.35 2cr6A4 ILE 17 HA -0.03 0.05 0.48 -0.75 4.18 3.92 2cr6A4 ILE 17 HB -0.11 -0.04 0.03 -0.04 1.89 1.73 2cr6A4 ILE 17 HG12 -0.00 -0.02 0.01 -0.04 1.49 1.43 2cr6A4 ILE 17 HG13 -0.03 0.00 0.14 -0.04 1.21 1.28 2cr6A4 ILE 17 HG23 -0.03 -0.01 -0.08 -0.04 0.93 0.77 2cr6A4 ILE 17 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 2cr6A4 GLU 18 H -0.13 0.59 0.20 -0.55 8.60 8.71 2cr6A4 GLU 18 HA -0.05 0.23 0.95 -0.75 4.29 4.67 2cr6A4 GLU 18 HB2 -0.19 -0.18 0.22 -0.04 2.09 1.90 2cr6A4 GLU 18 HB3 -0.04 0.09 0.07 -0.04 1.99 2.06 2cr6A4 GLU 18 HG2 -0.03 0.14 -0.21 -0.04 2.34 2.19 2cr6A4 GLU 18 HG3 -0.10 -0.06 -0.13 -0.04 2.34 2.00 2cr6A4 ASP 19 H -0.04 0.21 -0.09 -0.55 8.40 7.93 2cr6A4 ASP 19 HA -0.08 -0.08 0.35 -0.75 4.63 4.06 2cr6A4 ASP 19 HB2 -0.03 -0.03 0.10 -0.04 2.71 2.71 2cr6A4 ASP 19 HB3 -0.02 0.04 0.12 -0.04 2.70 2.81 2cr6A4 LEU 20 H -0.05 -0.07 0.13 -0.55 8.37 7.84 2cr6A4 LEU 20 HA 0.06 0.30 0.43 -0.75 4.35 4.38 2cr6A4 LEU 20 HB2 0.07 -0.01 -0.19 -0.04 1.64 1.47 2cr6A4 LEU 20 HB3 0.25 -0.10 0.02 -0.04 1.64 1.77 2cr6A4 LEU 20 HG -0.07 -0.06 0.02 -0.04 1.64 1.49 2cr6A4 LEU 20 HD13 -0.09 -0.03 -0.15 -0.04 0.93 0.62 2cr6A4 LEU 20 HD23 0.34 0.06 -0.27 -0.04 0.89 0.98 2cr6A4 GLU 21 H 0.10 0.05 0.15 -0.55 8.60 8.36 2cr6A4 GLU 21 HA 0.03 0.26 0.99 -0.75 4.29 4.81 2cr6A4 GLU 21 HB2 0.01 -0.08 0.28 -0.04 2.09 2.26 2cr6A4 GLU 21 HB3 0.01 0.01 0.09 -0.04 1.99 2.06 2cr6A4 GLU 21 HG2 0.02 0.15 -0.10 -0.04 2.34 2.37 2cr6A4 GLU 21 HG3 0.03 0.00 -0.01 -0.04 2.34 2.32 2cr6A4 ASP 22 H 0.01 0.23 0.28 -0.55 8.40 8.37 2cr6A4 ASP 22 HA 0.12 -0.00 0.40 -0.75 4.63 4.39 2cr6A4 ASP 22 HB2 0.02 0.04 0.15 -0.04 2.71 2.88 2cr6A4 ASP 22 HB3 0.03 0.16 0.30 -0.04 2.70 3.15 2cr6A4 VAL 23 H 0.04 0.62 0.34 -0.55 8.24 8.69 2cr6A4 VAL 23 HA -0.15 0.11 0.77 -0.75 4.13 4.10 2cr6A4 VAL 23 HB -0.21 -0.05 0.01 -0.04 2.12 1.83 2cr6A4 VAL 23 HG13 -0.20 -0.04 -0.03 -0.04 0.97 0.65 2cr6A4 VAL 23 HG23 -1.21 -0.01 -0.22 -0.04 0.95 -0.54 2cr6A4 ASP 24 H -0.07 0.18 0.08 -0.55 8.40 8.05 2cr6A4 ASP 24 HA 0.01 0.32 0.69 -0.75 4.63 4.89 2cr6A4 ASP 24 HB2 -0.00 -0.02 -0.02 -0.04 2.71 2.62 2cr6A4 ASP 24 HB3 0.00 0.08 -0.08 -0.04 2.70 2.66 2cr6A4 VAL 25 H 0.00 0.49 0.16 -0.55 8.24 8.34 2cr6A4 VAL 25 HA -0.01 0.14 0.70 -0.75 4.13 4.20 2cr6A4 VAL 25 HB -0.02 -0.01 0.06 -0.04 2.12 2.11 2cr6A4 VAL 25 HG13 -0.04 0.03 -0.20 -0.04 0.97 0.71 2cr6A4 VAL 25 HG23 -0.01 0.04 -0.31 -0.04 0.95 0.63 2cr6A4 GLN 26 H -0.01 0.10 0.12 -0.55 8.47 8.13 2cr6A4 GLN 26 HA -0.00 0.24 0.36 -0.75 4.36 4.21 2cr6A4 GLN 26 HB2 -0.00 0.14 0.17 -0.04 2.15 2.42 2cr6A4 GLN 26 HB3 -0.00 -0.07 0.18 -0.04 2.02 2.08 2cr6A4 GLN 26 HG2 -0.01 -0.16 0.08 -0.04 2.40 2.27 2cr6A4 GLN 26 HG3 -0.01 0.17 -0.11 -0.04 2.39 2.40 2cr6A4 GLN 26 HE21 -0.01 0.02 0.00 -0.04 6.97 6.95 2cr6A4 GLN 26 HE22 0.00 -0.01 0.04 -0.04 7.69 7.68 2cr6A4 GLU 27 H -0.00 0.74 0.09 -0.55 8.60 8.89 2cr6A4 GLU 27 HA -0.00 -0.02 0.13 -0.75 4.29 3.64 2cr6A4 GLU 27 HB2 -0.01 -0.18 -0.28 -0.04 2.09 1.58 2cr6A4 GLU 27 HB3 0.00 0.13 -0.14 -0.04 1.99 1.95 2cr6A4 GLU 27 HG2 -0.01 -0.08 -0.04 -0.04 2.34 2.18 2cr6A4 GLU 27 HG3 -0.01 -0.02 -0.14 -0.04 2.34 2.12 2cr6A4 GLY 28 H -0.03 -0.03 -0.08 -0.55 8.43 7.75 2cr6A4 GLY 28 HA2 -0.08 0.05 0.41 -0.51 4.01 3.87 2cr6A4 GLY 28 HA3 -0.09 0.17 0.68 -0.51 4.01 4.26 2cr6A4 SER 29 H -0.03 0.32 -0.45 -0.55 8.46 7.76 2cr6A4 SER 29 HA -0.03 0.12 0.56 -0.75 4.49 4.38 2cr6A4 SER 29 HB2 -0.02 0.17 -0.06 -0.04 3.95 4.00 2cr6A4 SER 29 HB3 -0.02 -0.13 0.08 -0.04 3.93 3.81 2cr6A4 SER 30 H -0.02 0.14 0.06 -0.55 8.46 8.09 2cr6A4 SER 30 HA -0.01 0.38 0.59 -0.75 4.49 4.69 2cr6A4 SER 30 HB2 -0.02 -0.00 -0.15 -0.04 3.95 3.74 2cr6A4 SER 30 HB3 -0.02 0.04 -0.11 -0.04 3.93 3.80 2cr6A4 ALA 31 H 0.02 0.48 -0.00 -0.55 8.40 8.35 2cr6A4 ALA 31 HA -0.05 0.07 0.63 -0.75 4.34 4.23 2cr6A4 ALA 31 HB3 0.06 0.01 -0.04 -0.04 1.41 1.40 2cr6A4 THR 32 H -0.13 0.14 0.18 -0.55 8.28 7.92 2cr6A4 THR 32 HA -0.01 0.34 0.80 -0.75 4.39 4.77 2cr6A4 THR 32 HB -0.08 -0.00 0.10 -0.04 4.32 4.29 2cr6A4 THR 32 HG23 -0.01 -0.04 -0.16 -0.04 1.22 0.97 2cr6A4 PHE 33 H 0.13 0.18 0.16 -0.55 8.34 8.26 2cr6A4 PHE 33 HA 0.10 0.16 0.95 -0.75 4.62 5.07 2cr6A4 PHE 33 HB2 0.17 0.03 0.16 -0.04 3.15 3.47 2cr6A4 PHE 33 HB3 0.41 0.02 0.02 -0.04 3.06 3.47 2cr6A4 PHE 33 HD2 0.09 0.06 -0.18 -0.04 7.28 7.21 2cr6A4 PHE 33 HE2 0.04 -0.03 -0.25 -0.04 7.38 7.10 2cr6A4 PHE 33 HZ 0.04 -0.04 -0.13 -0.04 7.32 7.14 2cr6A4 ARG 34 H 0.11 0.16 0.05 -0.55 8.46 8.22 2cr6A4 ARG 34 HA 0.21 0.17 0.58 -0.75 4.34 4.54 2cr6A4 ARG 34 HB2 0.09 -0.02 0.07 -0.04 1.90 2.00 2cr6A4 ARG 34 HB3 0.19 0.06 -0.13 -0.04 1.80 1.89 2cr6A4 ARG 34 HG2 0.24 0.02 -0.12 -0.04 1.67 1.77 2cr6A4 ARG 34 HG3 0.10 -0.08 -0.14 -0.04 1.67 1.52 2cr6A4 ARG 34 HD2 0.02 -0.01 -0.07 -0.04 3.22 3.12 2cr6A4 ARG 34 HD3 0.04 -0.00 -0.05 -0.04 3.22 3.16 2cr6A4 CYS 35 H 0.12 0.20 0.12 -0.55 8.50 8.39 2cr6A4 CYS 35 HA -0.09 0.29 0.53 -0.75 4.58 4.56 2cr6A4 CYS 35 HB2 -0.28 -0.04 -0.09 -0.04 2.97 2.52 2cr6A4 CYS 35 HB3 -0.07 0.00 -0.13 -0.04 2.97 2.73 2cr6A4 ARG 36 H -0.26 0.60 0.17 -0.55 8.46 8.43 2cr6A4 ARG 36 HA -0.52 0.49 1.02 -0.75 4.34 4.59 2cr6A4 ARG 36 HB2 -0.79 0.01 0.00 -0.04 1.90 1.08 2cr6A4 ARG 36 HB3 -0.28 -0.26 0.18 -0.04 1.80 1.40 2cr6A4 ARG 36 HG2 -0.24 -0.02 -0.09 -0.04 1.67 1.29 2cr6A4 ARG 36 HG3 -0.77 0.13 -0.14 -0.04 1.67 0.84 2cr6A4 ARG 36 HD2 -0.08 -0.03 -0.05 -0.04 3.22 3.01 2cr6A4 ARG 36 HD3 -0.09 -0.09 -0.06 -0.04 3.22 2.94 2cr6A4 ILE 37 H -0.19 0.70 0.27 -0.55 8.25 8.47 2cr6A4 ILE 37 HA -0.07 -0.06 0.95 -0.75 4.18 4.26 2cr6A4 ILE 37 HB -0.01 0.02 -0.13 -0.04 1.89 1.73 2cr6A4 ILE 37 HG12 0.17 -0.03 -0.13 -0.04 1.49 1.47 2cr6A4 ILE 37 HG13 0.08 0.10 0.11 -0.04 1.21 1.46 2cr6A4 ILE 37 HG23 -0.20 0.02 -0.38 -0.04 0.93 0.33 2cr6A4 ILE 37 HD13 0.12 0.03 -0.26 -0.04 0.88 0.74 2cr6A4 SER 38 H -0.01 0.38 0.20 -0.55 8.46 8.49 2cr6A4 SER 38 HA 0.03 0.02 0.40 -0.75 4.49 4.18 2cr6A4 SER 38 HB2 0.03 -0.03 0.06 -0.04 3.95 3.98 2cr6A4 SER 38 HB3 0.05 0.10 0.18 -0.04 3.93 4.22 2cr6A4 PRO 39 HA 0.06 0.04 0.38 -0.51 4.44 4.42 2cr6A4 PRO 39 HB2 0.10 -0.11 -0.06 -0.04 2.28 2.16 2cr6A4 PRO 39 HB3 0.08 0.07 0.09 -0.04 2.02 2.21 2cr6A4 PRO 39 HG2 0.24 0.03 -0.14 -0.04 2.03 2.11 2cr6A4 PRO 39 HG3 0.14 0.06 0.00 -0.04 2.03 2.19 2cr6A4 PRO 39 HD2 0.26 0.11 0.19 -0.04 3.68 4.20 2cr6A4 PRO 39 HD3 0.09 0.23 0.11 -0.04 3.65 4.04 2cr6A4 ALA 40 H 0.05 0.14 0.13 -0.55 8.40 8.18 2cr6A4 ALA 40 HA 0.03 0.21 0.38 -0.75 4.34 4.20 2cr6A4 ALA 40 HB3 0.04 -0.03 0.01 -0.04 1.41 1.38 2cr6A4 ASN 41 H 0.09 -0.05 -0.57 -0.55 8.53 7.45 2cr6A4 ASN 41 HA 0.09 0.24 0.80 -0.75 4.76 5.13 2cr6A4 ASN 41 HB2 0.05 0.05 0.16 -0.04 2.88 3.10 2cr6A4 ASN 41 HB3 0.05 -0.03 -0.01 -0.04 2.79 2.77 2cr6A4 ASN 41 HD21 0.04 0.01 -0.01 -0.04 7.03 7.02 2cr6A4 ASN 41 HD22 0.04 -0.00 -0.01 -0.04 7.74 7.74 2cr6A4 TYR 42 H 0.25 0.37 -0.41 -0.55 8.29 7.96 2cr6A4 TYR 42 HA 0.06 0.06 0.68 -0.75 4.56 4.61 2cr6A4 TYR 42 HB2 0.08 -0.05 -0.07 -0.04 3.06 2.98 2cr6A4 TYR 42 HB3 0.19 0.07 -0.05 -0.04 2.98 3.15 2cr6A4 TYR 42 HD2 0.07 -0.03 -0.24 -0.04 7.15 6.91 2cr6A4 TYR 42 HE2 -0.07 0.03 0.03 -0.04 6.85 6.79 2cr6A4 GLU 43 H -0.57 0.23 0.19 -0.55 8.60 7.90 2cr6A4 GLU 43 HA -0.13 0.06 0.10 -0.75 4.29 3.56 2cr6A4 GLU 43 HB2 -0.02 -0.05 -0.00 -0.04 2.09 1.98 2cr6A4 GLU 43 HB3 0.10 0.14 0.12 -0.04 1.99 2.31 2cr6A4 GLU 43 HG2 0.07 0.05 -0.87 -0.04 2.34 1.55 2cr6A4 GLU 43 HG3 -0.05 0.01 -0.23 -0.04 2.34 2.03 2cr6A4 PRO 44 HA -0.04 0.10 0.34 -0.51 4.44 4.32 2cr6A4 PRO 44 HB2 -0.04 0.08 0.04 -0.04 2.28 2.32 2cr6A4 PRO 44 HB3 -0.02 0.03 0.12 -0.04 2.02 2.11 2cr6A4 PRO 44 HG2 -0.10 0.01 -0.03 -0.04 2.03 1.87 2cr6A4 PRO 44 HG3 -0.02 0.03 0.06 -0.04 2.03 2.07 2cr6A4 PRO 44 HD2 -0.14 0.10 0.31 -0.04 3.68 3.91 2cr6A4 PRO 44 HD3 -0.08 0.09 0.21 -0.04 3.65 3.83 2cr6A4 VAL 45 H 0.00 0.17 0.17 -0.55 8.24 8.03 2cr6A4 VAL 45 HA -0.09 0.21 0.97 -0.75 4.13 4.46 2cr6A4 VAL 45 HB 0.27 0.06 0.02 -0.04 2.12 2.42 2cr6A4 VAL 45 HG13 -0.12 0.04 -0.18 -0.04 0.97 0.67 2cr6A4 VAL 45 HG23 0.20 -0.01 0.00 -0.04 0.95 1.10 2cr6A4 HIS 46 H -0.32 0.41 0.26 -0.55 8.41 8.21 2cr6A4 HIS 46 HA 0.08 0.20 0.95 -0.75 4.63 5.11 2cr6A4 HIS 46 HB2 -0.01 -0.02 0.08 -0.04 3.26 3.27 2cr6A4 HIS 46 HB3 0.05 -0.00 0.03 -0.04 3.20 3.23 2cr6A4 HIS 46 HD2 0.06 -0.02 -0.09 -0.04 6.97 6.87 2cr6A4 HIS 46 HE1 0.04 -0.00 -0.11 -0.04 7.75 7.63 2cr6A4 TRP 47 H -0.04 0.29 0.21 -0.55 7.97 7.89 2cr6A4 TRP 47 HA 0.07 0.08 0.80 -0.75 4.62 4.82 2cr6A4 TRP 47 HB2 -0.09 0.06 0.01 -0.04 3.23 3.17 2cr6A4 TRP 47 HB3 -0.04 -0.00 -0.10 -0.04 3.23 3.04 2cr6A4 TRP 47 HD1 0.06 -0.02 -0.69 -0.04 7.22 6.53 2cr6A4 TRP 47 HE1 0.21 0.00 -0.19 -0.04 10.20 10.19 2cr6A4 TRP 47 HE3 -0.03 -0.01 -0.09 -0.04 7.59 7.42 2cr6A4 TRP 47 HZ2 0.05 0.04 -0.12 -0.04 7.44 7.37 2cr6A4 TRP 47 HZ3 -0.01 -0.07 -0.04 -0.04 7.13 6.96 2cr6A4 TRP 47 HH2 0.05 0.26 0.01 -0.04 7.19 7.47 2cr6A4 PHE 48 H 0.27 0.26 -0.03 -0.55 8.34 8.30 2cr6A4 PHE 48 HA 0.04 0.24 0.98 -0.75 4.62 5.13 2cr6A4 PHE 48 HB2 0.08 0.16 0.03 -0.04 3.15 3.38 2cr6A4 PHE 48 HB3 0.04 -0.06 -0.10 -0.04 3.06 2.90 2cr6A4 PHE 48 HD2 -0.04 0.09 -0.24 -0.04 7.28 7.06 2cr6A4 PHE 48 HE2 -0.05 -0.01 -0.11 -0.04 7.38 7.18 2cr6A4 PHE 48 HZ -0.15 0.02 -0.07 -0.04 7.32 7.08 2cr6A4 LEU 49 H 0.20 0.55 0.13 -0.55 8.37 8.71 2cr6A4 LEU 49 HA 0.10 0.11 0.77 -0.75 4.35 4.58 2cr6A4 LEU 49 HB2 0.04 0.01 -0.20 -0.04 1.64 1.44 2cr6A4 LEU 49 HB3 0.05 0.06 0.11 -0.04 1.64 1.82 2cr6A4 LEU 49 HG 0.02 -0.01 -0.04 -0.04 1.64 1.57 2cr6A4 LEU 49 HD13 0.04 -0.03 -0.07 -0.04 0.93 0.83 2cr6A4 LEU 49 HD23 0.00 0.00 -0.12 -0.04 0.89 0.73 2cr6A4 ASP 50 H 0.25 0.51 0.12 -0.55 8.40 8.74 2cr6A4 ASP 50 HA 0.27 0.06 0.44 -0.75 4.63 4.65 2cr6A4 ASP 50 HB2 0.08 0.10 -0.41 -0.04 2.71 2.44 2cr6A4 ASP 50 HB3 0.08 0.03 0.17 -0.04 2.70 2.94 2cr6A4 LYS 51 H 0.09 0.51 0.34 -0.55 8.42 8.81 2cr6A4 LYS 51 HA 0.02 0.11 0.53 -0.75 4.32 4.23 2cr6A4 LYS 51 HB2 0.03 -0.01 0.07 -0.04 1.87 1.93 2cr6A4 LYS 51 HB3 0.01 -0.02 0.19 -0.04 1.79 1.93 2cr6A4 LYS 51 HG2 -0.02 0.09 0.01 -0.04 1.46 1.50 2cr6A4 LYS 51 HG3 0.03 -0.11 -0.65 -0.04 1.46 0.69 2cr6A4 LYS 51 HD2 0.01 -0.02 -0.05 -0.04 1.69 1.59 2cr6A4 LYS 51 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.62 2cr6A4 LYS 51 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.90 2cr6A4 LYS 51 HE3 -0.03 0.03 -0.01 -0.04 2.99 2.94 2cr6A4 THR 52 H 0.14 0.13 -0.06 -0.55 8.28 7.93 2cr6A4 THR 52 HA 0.08 0.17 0.71 -0.75 4.39 4.60 2cr6A4 THR 52 HB 0.04 -0.01 0.08 -0.04 4.32 4.39 2cr6A4 THR 52 HG23 0.02 0.04 0.02 -0.04 1.22 1.25 2cr6A4 PRO 53 HA -0.44 0.06 0.52 -0.51 4.44 4.08 2cr6A4 PRO 53 HB2 -0.32 0.05 -0.05 -0.04 2.28 1.92 2cr6A4 PRO 53 HB3 -0.01 0.02 0.07 -0.04 2.02 2.07 2cr6A4 PRO 53 HG2 0.01 0.02 0.06 -0.04 2.03 2.09 2cr6A4 PRO 53 HG3 0.10 0.05 0.05 -0.04 2.03 2.19 2cr6A4 PRO 53 HD2 0.05 0.11 0.24 -0.04 3.68 4.04 2cr6A4 PRO 53 HD3 0.13 0.14 0.11 -0.04 3.65 3.99 2cr6A4 LEU 54 H -0.66 0.48 0.37 -0.55 8.37 8.02 2cr6A4 LEU 54 HA -0.26 0.12 0.91 -0.75 4.35 4.37 2cr6A4 LEU 54 HB2 -0.07 0.08 -0.02 -0.04 1.64 1.59 2cr6A4 LEU 54 HB3 -0.10 -0.06 -0.09 -0.04 1.64 1.34 2cr6A4 LEU 54 HG -0.08 0.07 -0.55 -0.04 1.64 1.05 2cr6A4 LEU 54 HD13 0.06 -0.06 -0.45 -0.04 0.93 0.44 2cr6A4 LEU 54 HD23 -0.04 -0.00 -0.10 -0.04 0.89 0.71 2cr6A4 HIS 55 H -0.13 0.22 0.12 -0.55 8.41 8.07 2cr6A4 HIS 55 HA -0.02 0.17 0.87 -0.75 4.63 4.89 2cr6A4 HIS 55 HB2 -0.03 0.01 -0.03 -0.04 3.26 3.18 2cr6A4 HIS 55 HB3 -0.01 0.03 0.06 -0.04 3.20 3.24 2cr6A4 HIS 55 HD2 -0.03 0.01 -0.13 -0.04 6.97 6.78 2cr6A4 HIS 55 HE1 -0.14 -0.01 -0.05 -0.04 7.75 7.51 2cr6A4 ALA 56 H 0.06 0.14 0.09 -0.55 8.40 8.15 2cr6A4 ALA 56 HA -0.03 -0.03 0.16 -0.75 4.34 3.68 2cr6A4 ALA 56 HB3 -0.01 0.02 0.07 -0.04 1.41 1.46 2cr6A4 ASN 57 H -0.01 0.59 0.33 -0.55 8.53 8.89 2cr6A4 ASN 57 HA 0.01 0.14 0.57 -0.75 4.76 4.72 2cr6A4 ASN 57 HB2 0.02 0.20 -0.22 -0.04 2.88 2.84 2cr6A4 ASN 57 HB3 0.00 -0.24 0.14 -0.04 2.79 2.66 2cr6A4 ASN 57 HD21 0.01 -0.03 0.07 -0.04 7.03 7.04 2cr6A4 ASN 57 HD22 0.01 0.04 0.06 -0.04 7.74 7.82 2cr6A4 GLU 58 H 0.00 0.16 0.17 -0.55 8.60 8.39 2cr6A4 GLU 58 HA 0.00 0.09 0.37 -0.75 4.29 4.00 2cr6A4 GLU 58 HB2 0.01 0.01 0.15 -0.04 2.09 2.21 2cr6A4 GLU 58 HB3 0.01 -0.04 0.11 -0.04 1.99 2.03 2cr6A4 GLU 58 HG2 0.01 -0.00 -0.10 -0.04 2.34 2.21 2cr6A4 GLU 58 HG3 0.01 0.04 0.08 -0.04 2.34 2.43 2cr6A4 LEU 59 H -0.01 -0.12 -0.37 -0.55 8.37 7.33 2cr6A4 LEU 59 HA -0.01 0.19 0.84 -0.75 4.35 4.61 2cr6A4 LEU 59 HB2 -0.02 -0.06 0.04 -0.04 1.64 1.57 2cr6A4 LEU 59 HB3 -0.02 0.21 -0.06 -0.04 1.64 1.73 2cr6A4 LEU 59 HG -0.00 -0.14 -0.10 -0.04 1.64 1.36 2cr6A4 LEU 59 HD13 -0.01 0.03 -0.00 -0.04 0.93 0.90 2cr6A4 LEU 59 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.72 2cr6A4 ASN 60 H -0.02 -0.12 0.01 -0.55 8.53 7.85 2cr6A4 ASN 60 HA -0.05 0.07 0.53 -0.75 4.76 4.55 2cr6A4 ASN 60 HB2 -0.03 -0.13 0.17 -0.04 2.88 2.85 2cr6A4 ASN 60 HB3 -0.07 -0.01 -0.15 -0.04 2.79 2.52 2cr6A4 ASN 60 HD21 -0.05 -0.02 -0.06 -0.04 7.03 6.85 2cr6A4 ASN 60 HD22 -0.03 0.02 0.00 -0.04 7.74 7.69 2cr6A4 GLU 61 H -0.09 0.23 0.09 -0.55 8.60 8.28 2cr6A4 GLU 61 HA -0.06 0.15 0.90 -0.75 4.29 4.53 2cr6A4 GLU 61 HB2 -0.04 0.21 -0.03 -0.04 2.09 2.18 2cr6A4 GLU 61 HB3 -0.07 -0.19 0.09 -0.04 1.99 1.79 2cr6A4 GLU 61 HG2 -0.03 0.07 0.04 -0.04 2.34 2.38 2cr6A4 GLU 61 HG3 -0.03 0.02 -0.04 -0.04 2.34 2.25 2cr6A4 ILE 62 H -0.07 0.21 0.05 -0.55 8.25 7.89 2cr6A4 ILE 62 HA -0.24 0.35 1.09 -0.75 4.18 4.63 2cr6A4 ILE 62 HB -0.08 -0.05 0.16 -0.04 1.89 1.89 2cr6A4 ILE 62 HG12 -0.66 0.05 -0.15 -0.04 1.49 0.70 2cr6A4 ILE 62 HG13 -0.30 -0.07 -0.77 -0.04 1.21 0.03 2cr6A4 ILE 62 HG23 -0.09 0.04 -0.07 -0.04 0.93 0.77 2cr6A4 ILE 62 HD13 -0.09 0.01 -0.16 -0.04 0.88 0.60 2cr6A4 ASP 63 H -0.05 0.40 0.17 -0.55 8.40 8.36 2cr6A4 ASP 63 HA 0.03 0.14 0.60 -0.75 4.63 4.65 2cr6A4 ASP 63 HB2 -0.00 0.00 0.08 -0.04 2.71 2.75 2cr6A4 ASP 63 HB3 0.03 -0.07 0.08 -0.04 2.70 2.70 2cr6A4 ALA 64 H 0.06 0.10 0.06 -0.55 8.40 8.07 2cr6A4 ALA 64 HA 0.17 0.23 0.79 -0.75 4.34 4.77 2cr6A4 ALA 64 HB3 0.14 0.01 0.04 -0.04 1.41 1.56 2cr6A4 GLN 65 H 0.08 0.13 0.13 -0.55 8.47 8.26 2cr6A4 GLN 65 HA 0.02 0.01 0.40 -0.75 4.36 4.04 2cr6A4 GLN 65 HB2 0.10 0.05 0.10 -0.04 2.15 2.36 2cr6A4 GLN 65 HB3 -0.03 0.11 0.05 -0.04 2.02 2.11 2cr6A4 GLN 65 HG2 -0.02 0.02 0.08 -0.04 2.40 2.44 2cr6A4 GLN 65 HG3 0.02 -0.10 0.05 -0.04 2.39 2.32 2cr6A4 GLN 65 HE21 -0.00 -0.03 -0.03 -0.04 6.97 6.87 2cr6A4 GLN 65 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.58 2cr6A4 PRO 66 HA 0.03 0.07 0.54 -0.51 4.44 4.57 2cr6A4 PRO 66 HB2 0.00 0.03 0.01 -0.04 2.28 2.28 2cr6A4 PRO 66 HB3 0.01 0.04 0.14 -0.04 2.02 2.18 2cr6A4 PRO 66 HG2 -0.05 0.03 0.12 -0.04 2.03 2.09 2cr6A4 PRO 66 HG3 -0.02 0.04 0.10 -0.04 2.03 2.12 2cr6A4 PRO 66 HD2 -0.04 0.06 0.24 -0.04 3.68 3.90 2cr6A4 PRO 66 HD3 -0.00 0.14 0.22 -0.04 3.65 3.97 2cr6A4 GLY 67 H 0.06 0.15 0.24 -0.55 8.43 8.32 2cr6A4 GLY 67 HA2 0.08 -0.01 0.33 -0.51 4.01 3.90 2cr6A4 GLY 67 HA3 0.18 0.19 0.74 -0.51 4.01 4.61 2cr6A4 GLY 68 H 0.04 0.12 0.13 -0.55 8.43 8.18 2cr6A4 GLY 68 HA2 -0.11 0.28 0.44 -0.51 4.01 4.11 2cr6A4 GLY 68 HA3 -0.07 0.02 0.58 -0.51 4.01 4.04 2cr6A4 TYR 69 H 0.10 0.27 -0.36 -0.55 8.29 7.75 2cr6A4 TYR 69 HA -0.09 0.37 0.83 -0.75 4.56 4.91 2cr6A4 TYR 69 HB2 -0.04 0.02 -0.18 -0.04 3.06 2.82 2cr6A4 TYR 69 HB3 -0.01 -0.11 -0.13 -0.04 2.98 2.68 2cr6A4 TYR 69 HD2 -0.02 -0.05 -0.31 -0.04 7.15 6.73 2cr6A4 TYR 69 HE2 -0.01 -0.01 -0.10 -0.04 6.85 6.69 2cr6A4 HIS 70 H -0.02 0.59 0.25 -0.55 8.41 8.69 2cr6A4 HIS 70 HA 0.18 0.19 0.80 -0.75 4.63 5.05 2cr6A4 HIS 70 HB2 0.23 -0.04 0.15 -0.04 3.26 3.56 2cr6A4 HIS 70 HB3 0.60 0.02 -0.03 -0.04 3.20 3.74 2cr6A4 HIS 70 HD2 0.01 -0.07 -0.06 -0.04 6.97 6.80 2cr6A4 HIS 70 HE1 0.20 0.10 -0.02 -0.04 7.75 7.98 2cr6A4 VAL 71 H 0.15 0.19 -0.00 -0.55 8.24 8.03 2cr6A4 VAL 71 HA 0.11 0.25 0.67 -0.75 4.13 4.41 2cr6A4 VAL 71 HB 0.02 -0.09 0.03 -0.04 2.12 2.04 2cr6A4 VAL 71 HG13 0.01 -0.01 -0.19 -0.04 0.97 0.74 2cr6A4 VAL 71 HG23 0.09 -0.01 -0.18 -0.04 0.95 0.81 2cr6A4 LEU 72 H -0.07 0.16 0.16 -0.55 8.37 8.08 2cr6A4 LEU 72 HA -0.43 0.39 1.14 -0.75 4.35 4.70 2cr6A4 LEU 72 HB2 -2.14 0.06 -0.08 -0.04 1.64 -0.56 2cr6A4 LEU 72 HB3 -0.48 -0.06 0.19 -0.04 1.64 1.26 2cr6A4 LEU 72 HG -0.26 -0.02 -0.30 -0.04 1.64 1.02 2cr6A4 LEU 72 HD13 -0.79 0.02 -0.17 -0.04 0.93 -0.06 2cr6A4 LEU 72 HD23 -0.00 -0.02 -0.11 -0.04 0.89 0.72 2cr6A4 THR 73 H -0.14 0.64 0.17 -0.55 8.28 8.40 2cr6A4 THR 73 HA -0.02 0.35 0.73 -0.75 4.39 4.70 2cr6A4 THR 73 HB -0.05 0.01 0.17 -0.04 4.32 4.41 2cr6A4 THR 73 HG23 -0.02 0.01 -0.23 -0.04 1.22 0.93 2cr6A4 LEU 74 H 0.03 0.60 0.06 -0.55 8.37 8.51 2cr6A4 LEU 74 HA -0.03 0.03 0.51 -0.75 4.35 4.10 2cr6A4 LEU 74 HB2 0.08 0.01 0.14 -0.04 1.64 1.83 2cr6A4 LEU 74 HB3 0.02 0.02 -0.03 -0.04 1.64 1.62 2cr6A4 LEU 74 HG -0.03 -0.03 -0.14 -0.04 1.64 1.39 2cr6A4 LEU 74 HD13 0.04 -0.00 -0.10 -0.04 0.93 0.83 2cr6A4 LEU 74 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 2cr6A4 ARG 75 H -0.03 0.48 0.21 -0.55 8.46 8.56 2cr6A4 ARG 75 HA -0.02 0.05 0.38 -0.75 4.34 3.99 2cr6A4 ARG 75 HB2 -0.03 0.02 0.12 -0.04 1.90 1.97 2cr6A4 ARG 75 HB3 -0.03 -0.08 0.04 -0.04 1.80 1.69 2cr6A4 ARG 75 HG2 -0.02 -0.17 -0.10 -0.04 1.67 1.34 2cr6A4 ARG 75 HG3 -0.03 0.36 0.15 -0.04 1.67 2.11 2cr6A4 ARG 75 HD2 -0.02 -0.02 -0.00 -0.04 3.22 3.14 2cr6A4 ARG 75 HD3 -0.01 0.05 0.07 -0.04 3.22 3.29 2cr6A4 GLN 76 H -0.06 0.23 -0.05 -0.55 8.47 8.04 2cr6A4 GLN 76 HA -0.11 0.13 0.44 -0.75 4.36 4.07 2cr6A4 GLN 76 HB2 -0.06 0.13 -0.08 -0.04 2.15 2.09 2cr6A4 GLN 76 HB3 -0.10 -0.08 0.08 -0.04 2.02 1.87 2cr6A4 GLN 76 HG2 -0.17 0.09 0.05 -0.04 2.40 2.33 2cr6A4 GLN 76 HG3 -0.07 -0.01 -0.17 -0.04 2.39 2.10 2cr6A4 GLN 76 HE21 -0.20 0.04 -0.06 -0.04 6.97 6.70 2cr6A4 GLN 76 HE22 -0.46 0.01 -0.03 -0.04 7.69 7.17 2cr6A4 LEU 77 H -0.04 0.03 -0.08 -0.55 8.37 7.73 2cr6A4 LEU 77 HA -0.01 0.23 0.57 -0.75 4.35 4.39 2cr6A4 LEU 77 HB2 -0.00 -0.12 0.03 -0.04 1.64 1.51 2cr6A4 LEU 77 HB3 0.01 -0.07 0.09 -0.04 1.64 1.64 2cr6A4 LEU 77 HG 0.01 0.18 -0.33 -0.04 1.64 1.45 2cr6A4 LEU 77 HD13 0.05 0.04 -0.05 -0.04 0.93 0.92 2cr6A4 LEU 77 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 2cr6A4 ALA 78 H 0.01 0.23 0.19 -0.55 8.40 8.27 2cr6A4 ALA 78 HA -0.01 0.22 0.80 -0.75 4.34 4.59 2cr6A4 ALA 78 HB3 -0.00 0.09 0.11 -0.04 1.41 1.57 2cr6A4 LEU 79 H 0.00 0.25 0.15 -0.55 8.37 8.22 2cr6A4 LEU 79 HA 0.01 0.22 0.38 -0.75 4.35 4.20 2cr6A4 LEU 79 HB2 0.01 -0.03 0.11 -0.04 1.64 1.68 2cr6A4 LEU 79 HB3 0.01 0.07 0.07 -0.04 1.64 1.75 2cr6A4 LEU 79 HG 0.00 -0.05 0.01 -0.04 1.64 1.56 2cr6A4 LEU 79 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 2cr6A4 LEU 79 HD23 0.01 0.05 -0.25 -0.04 0.89 0.65 2cr6A4 LYS 80 H 0.01 -0.01 -0.43 -0.55 8.42 7.44 2cr6A4 LYS 80 HA 0.02 0.17 0.50 -0.75 4.32 4.26 2cr6A4 LYS 80 HB2 0.02 0.06 0.00 -0.04 1.87 1.91 2cr6A4 LYS 80 HB3 0.01 -0.02 0.03 -0.04 1.79 1.77 2cr6A4 LYS 80 HG2 0.01 -0.20 -0.03 -0.04 1.46 1.20 2cr6A4 LYS 80 HG3 0.01 0.07 -0.17 -0.04 1.46 1.33 2cr6A4 LYS 80 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 2cr6A4 LYS 80 HD3 0.01 -0.04 -0.00 -0.04 1.68 1.61 2cr6A4 LYS 80 HE2 0.00 0.01 -0.02 -0.04 2.99 2.94 2cr6A4 LYS 80 HE3 0.01 0.00 -0.05 -0.04 2.99 2.91 2cr6A4 ASP 81 H 0.02 0.21 -0.27 -0.55 8.40 7.80 2cr6A4 ASP 81 HA 0.03 0.06 0.31 -0.75 4.63 4.27 2cr6A4 ASP 81 HB2 0.02 -0.17 0.17 -0.04 2.71 2.69 2cr6A4 ASP 81 HB3 0.03 0.05 -0.03 -0.04 2.70 2.72 2cr6A4 SER 82 H 0.03 0.14 -0.61 -0.55 8.46 7.48 2cr6A4 SER 82 HA 0.05 0.08 0.32 -0.75 4.49 4.18 2cr6A4 SER 82 HB2 0.03 -0.07 0.15 -0.04 3.95 4.02 2cr6A4 SER 82 HB3 0.03 -0.04 0.21 -0.04 3.93 4.09 2cr6A4 GLY 83 H 0.04 0.16 0.27 -0.55 8.43 8.36 2cr6A4 GLY 83 HA2 0.03 0.11 0.62 -0.51 4.01 4.26 2cr6A4 GLY 83 HA3 0.04 -0.05 0.36 -0.51 4.01 3.84 2cr6A4 THR 84 H -0.01 0.14 0.11 -0.55 8.28 7.97 2cr6A4 THR 84 HA -0.11 0.13 0.88 -0.75 4.39 4.54 2cr6A4 THR 84 HB -0.32 -0.05 0.08 -0.04 4.32 3.99 2cr6A4 THR 84 HG23 -0.41 0.01 -0.15 -0.04 1.22 0.63 2cr6A4 ILE 85 H -0.21 0.26 0.22 -0.55 8.25 7.97 2cr6A4 ILE 85 HA -0.10 0.22 0.64 -0.75 4.18 4.18 2cr6A4 ILE 85 HB -0.36 -0.11 0.15 -0.04 1.89 1.53 2cr6A4 ILE 85 HG12 -0.64 -0.05 0.05 -0.04 1.49 0.80 2cr6A4 ILE 85 HG13 -2.14 0.00 -0.05 -0.04 1.21 -1.01 2cr6A4 ILE 85 HG23 0.02 0.03 -0.11 -0.04 0.93 0.83 2cr6A4 ILE 85 HD13 -0.20 0.01 -0.06 -0.04 0.88 0.60 2cr6A4 TYR 86 H 0.13 0.55 0.18 -0.55 8.29 8.60 2cr6A4 TYR 86 HA -0.02 0.41 0.97 -0.75 4.56 5.16 2cr6A4 TYR 86 HB2 0.04 -0.14 0.06 -0.04 3.06 2.98 2cr6A4 TYR 86 HB3 -0.06 0.04 0.06 -0.04 2.98 2.98 2cr6A4 TYR 86 HD2 -0.02 -0.05 -0.00 -0.04 7.15 7.04 2cr6A4 TYR 86 HE2 -0.02 -0.04 0.02 -0.04 6.85 6.78 2cr6A4 PHE 87 H -0.01 0.24 -0.09 -0.55 8.34 7.93 2cr6A4 PHE 87 HA -0.48 0.08 0.49 -0.75 4.62 3.96 2cr6A4 PHE 87 HB2 -0.90 0.02 0.03 -0.04 3.15 2.26 2cr6A4 PHE 87 HB3 -0.35 -0.20 0.07 -0.04 3.06 2.54 2cr6A4 PHE 87 HD2 -1.41 -0.10 -0.13 -0.04 7.28 5.60 2cr6A4 PHE 87 HE2 -0.23 -0.04 -0.17 -0.04 7.38 6.90 2cr6A4 PHE 87 HZ -0.11 0.02 -0.10 -0.04 7.32 7.09 2cr6A4 GLU 88 H -1.30 0.53 0.25 -0.55 8.60 7.53 2cr6A4 GLU 88 HA -0.32 0.24 0.87 -0.75 4.29 4.33 2cr6A4 GLU 88 HB2 0.12 -0.07 -0.04 -0.04 2.09 2.07 2cr6A4 GLU 88 HB3 0.02 -0.02 -0.07 -0.04 1.99 1.87 2cr6A4 GLU 88 HG2 -0.12 0.08 0.02 -0.04 2.34 2.27 2cr6A4 GLU 88 HG3 -0.13 0.12 -0.24 -0.04 2.34 2.05 2cr6A4 ALA 89 H -0.25 0.38 -0.12 -0.55 8.40 7.86 2cr6A4 ALA 89 HA -0.18 0.10 0.52 -0.75 4.34 4.02 2cr6A4 ALA 89 HB3 -0.38 0.04 -0.11 -0.04 1.41 0.92 2cr6A4 GLY 90 H 0.09 0.20 0.08 -0.55 8.43 8.25 2cr6A4 GLY 90 HA2 0.07 0.10 0.38 -0.51 4.01 4.05 2cr6A4 GLY 90 HA3 -0.05 0.04 0.59 -0.51 4.01 4.08 2cr6A4 ASP 91 H -0.07 0.12 0.31 -0.55 8.40 8.21 2cr6A4 ASP 91 HA -0.04 0.23 0.88 -0.75 4.63 4.95 2cr6A4 ASP 91 HB2 -0.05 -0.03 0.15 -0.04 2.71 2.74 2cr6A4 ASP 91 HB3 -0.03 0.02 0.22 -0.04 2.70 2.87 2cr6A4 GLN 92 H -0.08 0.25 -0.23 -0.55 8.47 7.87 2cr6A4 GLN 92 HA -0.02 0.24 0.90 -0.75 4.36 4.72 2cr6A4 GLN 92 HB2 -0.05 0.12 -0.02 -0.04 2.15 2.16 2cr6A4 GLN 92 HB3 0.00 -0.14 0.07 -0.04 2.02 1.90 2cr6A4 GLN 92 HG2 -0.06 -0.05 -0.19 -0.04 2.40 2.05 2cr6A4 GLN 92 HG3 -0.02 -0.13 -0.27 -0.04 2.39 1.93 2cr6A4 GLN 92 HE21 -0.01 0.06 -0.12 -0.04 6.97 6.86 2cr6A4 GLN 92 HE22 0.03 -0.03 0.05 -0.04 7.69 7.70 2cr6A4 ARG 93 H 0.01 0.14 0.02 -0.55 8.46 8.07 2cr6A4 ARG 93 HA -0.01 0.16 0.43 -0.75 4.34 4.16 2cr6A4 ARG 93 HB2 -0.05 0.15 -0.08 -0.04 1.90 1.88 2cr6A4 ARG 93 HB3 -0.00 -0.09 -0.07 -0.04 1.80 1.60 2cr6A4 ARG 93 HG2 0.10 0.14 -0.20 -0.04 1.67 1.68 2cr6A4 ARG 93 HG3 -0.02 0.11 -0.02 -0.04 1.67 1.69 2cr6A4 ARG 93 HD2 -0.05 -0.03 -0.08 -0.04 3.22 3.02 2cr6A4 ARG 93 HD3 -0.06 -0.05 -0.09 -0.04 3.22 2.98 2cr6A4 ALA 94 H 0.14 0.17 0.06 -0.55 8.40 8.22 2cr6A4 ALA 94 HA 0.02 0.16 0.71 -0.75 4.34 4.47 2cr6A4 ALA 94 HB3 -0.03 -0.01 0.06 -0.04 1.41 1.38 2cr6A4 SER 95 H -0.03 0.16 0.14 -0.55 8.46 8.18 2cr6A4 SER 95 HA -0.23 0.39 0.78 -0.75 4.49 4.69 2cr6A4 SER 95 HB2 -0.13 -0.02 -0.08 -0.04 3.95 3.68 2cr6A4 SER 95 HB3 -0.07 0.10 -0.09 -0.04 3.93 3.83 2cr6A4 ALA 96 H -0.16 0.39 0.16 -0.55 8.40 8.24 2cr6A4 ALA 96 HA 0.03 0.33 0.84 -0.75 4.34 4.78 2cr6A4 ALA 96 HB3 0.22 -0.01 -0.23 -0.04 1.41 1.34 2cr6A4 ALA 97 H 0.06 0.33 0.16 -0.55 8.40 8.41 2cr6A4 ALA 97 HA 0.02 0.17 0.62 -0.75 4.34 4.40 2cr6A4 ALA 97 HB3 0.03 0.01 0.19 -0.04 1.41 1.61 2cr6A4 LEU 98 H 0.05 0.39 0.26 -0.55 8.37 8.52 2cr6A4 LEU 98 HA 0.36 0.08 0.66 -0.75 4.35 4.69 2cr6A4 LEU 98 HB2 0.09 -0.05 -0.02 -0.04 1.64 1.63 2cr6A4 LEU 98 HB3 0.04 -0.09 -0.11 -0.04 1.64 1.44 2cr6A4 LEU 98 HG 0.10 -0.09 -0.21 -0.04 1.64 1.40 2cr6A4 LEU 98 HD13 0.34 0.04 -0.24 -0.04 0.93 1.02 2cr6A4 LEU 98 HD23 0.03 0.07 -0.10 -0.04 0.89 0.84 2cr6A4 ARG 99 H 0.10 0.71 0.36 -0.55 8.46 9.08 2cr6A4 ARG 99 HA 0.05 0.11 0.77 -0.75 4.34 4.51 2cr6A4 ARG 99 HB2 0.03 0.13 0.34 -0.04 1.90 2.36 2cr6A4 ARG 99 HB3 0.02 -0.08 0.04 -0.04 1.80 1.74 2cr6A4 ARG 99 HG2 0.04 0.00 -0.18 -0.04 1.67 1.50 2cr6A4 ARG 99 HG3 0.02 -0.03 -0.01 -0.04 1.67 1.62 2cr6A4 ARG 99 HD2 0.02 -0.03 -0.03 -0.04 3.22 3.14 2cr6A4 ARG 99 HD3 0.03 0.03 -0.04 -0.04 3.22 3.21 2cr6A4 VAL 100 H 0.03 0.22 0.09 -0.55 8.24 8.03 2cr6A4 VAL 100 HA 0.02 0.28 0.79 -0.75 4.13 4.47 2cr6A4 VAL 100 HB 0.03 -0.02 0.06 -0.04 2.12 2.15 2cr6A4 VAL 100 HG13 0.01 -0.01 -0.26 -0.04 0.97 0.68 2cr6A4 VAL 100 HG23 0.06 0.02 -0.40 -0.04 0.95 0.58 2cr6A4 THR 101 H 0.01 0.20 -0.06 -0.55 8.28 7.88 2cr6A4 THR 101 HA 0.01 0.15 0.69 -0.75 4.39 4.48 2cr6A4 THR 101 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 2cr6A4 THR 101 HG23 0.01 0.01 -0.10 -0.04 1.22 1.10 2cr6A4 GLU 102 H 0.01 0.09 0.15 -0.55 8.60 8.30 2cr6A4 GLU 102 HA 0.00 0.03 0.39 -0.75 4.29 3.96 2cr6A4 GLU 102 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 2cr6A4 GLU 102 HB3 0.00 0.11 0.05 -0.04 1.99 2.11 2cr6A4 GLU 102 HG2 0.01 0.03 0.09 -0.04 2.34 2.43 2cr6A4 GLU 102 HG3 0.01 -0.03 0.10 -0.04 2.34 2.37 2cr6A4 LYS 103 H 0.00 0.17 0.18 -0.55 8.42 8.22 2cr6A4 LYS 103 HA 0.00 0.18 0.88 -0.75 4.32 4.63 2cr6A4 LYS 103 HB2 -0.01 0.03 0.09 -0.04 1.87 1.95 2cr6A4 LYS 103 HB3 -0.01 -0.00 -0.12 -0.04 1.79 1.61 2cr6A4 LYS 103 HG2 0.00 -0.19 -0.55 -0.04 1.46 0.68 2cr6A4 LYS 103 HG3 -0.02 0.27 -0.16 -0.04 1.46 1.51 2cr6A4 LYS 103 HD2 -0.02 0.03 -0.17 -0.04 1.69 1.49 2cr6A4 LYS 103 HD3 -0.00 -0.17 0.04 -0.04 1.68 1.50 2cr6A4 LYS 103 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2cr6A4 LYS 103 HE3 0.01 -0.05 -0.33 -0.04 2.99 2.57 2cr6A4 PRO 104 HA 0.01 0.07 0.45 -0.51 4.44 4.46 2cr6A4 PRO 104 HB2 0.02 0.04 -0.00 -0.04 2.28 2.29 2cr6A4 PRO 104 HB3 0.01 0.01 0.11 -0.04 2.02 2.10 2cr6A4 PRO 104 HG2 0.01 0.06 0.10 -0.04 2.03 2.17 2cr6A4 PRO 104 HG3 0.01 0.03 0.09 -0.04 2.03 2.12 2cr6A4 PRO 104 HD2 0.00 0.18 0.25 -0.04 3.68 4.07 2cr6A4 PRO 104 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 2cr6A4 SER 105 H 0.02 0.22 -0.08 -0.55 8.46 8.07 2cr6A4 SER 105 HA 0.04 0.12 0.49 -0.75 4.49 4.39 2cr6A4 SER 105 HB2 0.10 -0.02 -0.01 -0.04 3.95 3.97 2cr6A4 SER 105 HB3 0.05 0.14 -0.03 -0.04 3.93 4.05 2cr6A4 VAL 106 H 0.08 0.27 0.14 -0.55 8.24 8.18 2cr6A4 VAL 106 HA -0.11 0.07 0.46 -0.75 4.13 3.79 2cr6A4 VAL 106 HB -0.05 0.20 -0.20 -0.04 2.12 2.04 2cr6A4 VAL 106 HG13 -0.01 -0.03 -0.15 -0.04 0.97 0.74 2cr6A4 VAL 106 HG23 -0.17 -0.01 0.05 -0.04 0.95 0.78 2cr6A4 PHE 107 H -0.63 0.19 0.06 -0.55 8.34 7.41 2cr6A4 PHE 107 HA 0.00 0.21 0.82 -0.75 4.62 4.90 2cr6A4 PHE 107 HB2 0.00 0.02 0.22 -0.04 3.15 3.34 2cr6A4 PHE 107 HB3 0.00 0.04 -0.03 -0.04 3.06 3.03 2cr6A4 PHE 107 HD2 0.00 -0.02 -0.05 -0.04 7.28 7.17 2cr6A4 PHE 107 HE2 0.00 0.01 -0.03 -0.04 7.38 7.32 2cr6A4 PHE 107 HZ 0.00 0.01 -0.02 -0.04 7.32 7.28 2cr6A4 SER 108 H -0.08 0.27 -0.06 -0.55 8.46 8.04 2cr6A4 SER 108 HA 0.00 0.06 0.41 -0.75 4.49 4.20 2cr6A4 SER 108 HB2 -0.19 0.07 -0.39 -0.04 3.95 3.40 2cr6A4 SER 108 HB3 -0.14 0.06 -0.10 -0.04 3.93 3.70 2cr6A4 ARG 109 H -0.01 0.17 0.09 -0.55 8.46 8.15 2cr6A4 ARG 109 HA -0.01 0.04 0.29 -0.75 4.34 3.90 2cr6A4 ARG 109 HB2 -0.04 0.20 -0.41 -0.04 1.90 1.61 2cr6A4 ARG 109 HB3 -0.02 -0.14 0.08 -0.04 1.80 1.68 2cr6A4 ARG 109 HG2 -0.01 -0.07 0.05 -0.04 1.67 1.59 2cr6A4 ARG 109 HG3 -0.03 0.12 -0.04 -0.04 1.67 1.68 2cr6A4 ARG 109 HD2 -0.01 0.03 0.05 -0.04 3.22 3.25 2cr6A4 ARG 109 HD3 -0.02 -0.08 0.00 -0.04 3.22 3.09 2cr6A4 SER 110 H 0.00 0.06 -0.41 -0.55 8.46 7.56 2cr6A4 SER 110 HA -0.00 0.15 0.89 -0.75 4.49 4.78 2cr6A4 SER 110 HB2 0.01 -0.05 -0.02 -0.04 3.95 3.85 2cr6A4 SER 110 HB3 0.01 0.01 0.04 -0.04 3.93 3.95 2cr6A4 GLY 111 H 0.00 0.20 -0.10 -0.55 8.43 7.99 2cr6A4 GLY 111 HA2 0.01 0.04 0.26 -0.51 4.01 3.81 2cr6A4 GLY 111 HA3 0.01 0.23 0.71 -0.51 4.01 4.45 2cr6A4 PRO 112 HA 0.01 0.05 0.43 -0.51 4.44 4.42 2cr6A4 PRO 112 HB2 0.01 0.02 0.17 -0.04 2.28 2.44 2cr6A4 PRO 112 HB3 0.01 0.04 0.12 -0.04 2.02 2.15 2cr6A4 PRO 112 HG2 0.01 0.06 0.15 -0.04 2.03 2.20 2cr6A4 PRO 112 HG3 0.01 0.06 0.10 -0.04 2.03 2.16 2cr6A4 PRO 112 HD2 0.01 0.15 0.17 -0.04 3.68 3.97 2cr6A4 PRO 112 HD3 0.01 0.11 0.15 -0.04 3.65 3.88 2cr6A4 SER 113 H 0.01 0.31 0.20 -0.55 8.46 8.43 2cr6A4 SER 113 HA 0.01 0.21 0.64 -0.75 4.49 4.60 2cr6A4 SER 113 HB2 0.01 -0.00 0.12 -0.04 3.95 4.04 2cr6A4 SER 113 HB3 0.01 -0.00 -0.07 -0.04 3.93 3.82 2cr6A4 SER 114 H 0.01 0.18 -0.61 -0.55 8.46 7.50 2cr6A4 SER 114 HA 0.01 0.03 0.43 -0.75 4.49 4.21 2cr6A4 SER 114 HB2 0.01 0.04 0.00 -0.04 3.95 3.96 2cr6A4 SER 114 HB3 0.01 -0.03 0.04 -0.04 3.93 3.90 2cr6A4 GLY 115 H 0.01 0.19 0.17 -0.55 8.43 8.25 2cr6A4 GLY 115 HA2 0.01 0.02 0.19 -0.51 4.01 3.73 2cr6A4 GLY 115 HA3 0.01 0.20 0.58 -0.51 4.01 4.29