============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 3 1.000 6.760 21.635 -7.857 -99.200 -91.000 HIS 4 0.900 8.576 16.305 -15.554 -99.200 -91.000 PHE 22 1.000 6.313 -2.745 -6.670 -99.200 -91.000 TRP 32 1.040 11.681 12.126 -5.809 -99.200 -91.000 TRP6 32 1.020 12.229 13.944 -7.203 -99.200 -91.000 TYR 37 0.840 4.601 1.704 1.206 -99.200 -91.000 HIS 49 0.900 -19.603 -5.377 3.861 -99.200 -91.000 PHE 50 1.000 -10.173 -2.449 -0.090 -99.200 -91.000 TRP 52 1.040 -8.106 2.215 5.713 -99.200 -91.000 TRP6 52 1.020 -10.119 2.893 4.687 -99.200 -91.000 PHE 57 1.000 -7.350 -6.332 -0.028 -99.200 -91.000 PHE 66 1.000 -2.393 2.897 -4.570 -99.200 -91.000 HIS 67 0.900 -4.741 4.042 -12.034 -99.200 -91.000 PHE 89 1.000 -17.588 -13.417 -7.462 -99.200 -91.000 HIS 90 0.900 -21.163 -7.050 -6.245 -99.200 -91.000 PHE 107 1.000 4.932 0.887 5.980 -99.200 -91.000 PHE 111 1.000 -7.417 6.060 8.150 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jzlA12 MET 1 H 0.01 0.00 0.02 -0.55 8.47 7.96 2jzlA12 MET 1 HA 0.08 -0.06 0.11 -0.75 4.52 3.90 2jzlA12 MET 1 HB2 0.09 0.02 -0.08 -0.04 2.15 2.14 2jzlA12 MET 1 HG2 -0.05 -0.00 0.00 -0.04 2.63 2.54 2jzlA12 MET 1 HE3 -0.13 -0.00 -0.00 -0.04 2.10 1.92 2jzlA12 MET 1 HB3 0.04 0.01 0.01 -0.04 2.03 2.04 2jzlA12 MET 1 HG3 -0.12 -0.01 0.05 -0.04 2.56 2.43 2jzlA12 SER 2 H 0.05 0.14 0.06 -0.55 8.46 8.16 2jzlA12 SER 2 HA 0.03 0.10 0.42 -0.75 4.49 4.28 2jzlA12 SER 2 HB2 -0.07 0.02 0.13 -0.04 3.95 3.99 2jzlA12 SER 2 HB3 -0.26 -0.03 0.12 -0.04 3.93 3.72 2jzlA12 PHE 3 H 0.19 0.05 -0.21 -0.55 8.34 7.82 2jzlA12 PHE 3 HA 0.07 0.15 0.57 -0.75 4.62 4.65 2jzlA12 PHE 3 HB2 0.05 -0.03 0.12 -0.04 3.15 3.26 2jzlA12 PHE 3 HD2 0.07 0.01 0.02 -0.04 7.28 7.34 2jzlA12 PHE 3 HE2 0.06 0.01 -0.00 -0.04 7.38 7.40 2jzlA12 PHE 3 HZ 0.04 0.01 -0.01 -0.04 7.32 7.33 2jzlA12 PHE 3 HB3 0.04 0.09 0.14 -0.04 3.06 3.29 2jzlA12 HIS 4 H 0.15 0.56 -0.35 -0.55 8.41 8.23 2jzlA12 HIS 4 HA 0.05 0.14 0.69 -0.75 4.63 4.75 2jzlA12 HIS 4 HB2 0.00 -0.08 0.10 -0.04 3.26 3.25 2jzlA12 HIS 4 HD2 -0.03 0.23 0.13 -0.04 6.97 7.27 2jzlA12 HIS 4 HE1 -0.05 -0.05 -0.04 -0.04 7.75 7.57 2jzlA12 HIS 4 HB3 0.02 0.16 0.00 -0.04 3.20 3.34 2jzlA12 VAL 5 H -0.19 0.11 -0.09 -0.55 8.24 7.52 2jzlA12 VAL 5 HA -0.23 0.13 0.86 -0.75 4.13 4.13 2jzlA12 VAL 5 HB -0.39 -0.02 -0.10 -0.04 2.12 1.57 2jzlA12 VAL 5 HG13 -0.72 0.00 -0.10 -0.04 0.97 0.11 2jzlA12 VAL 5 HG23 -0.38 0.02 0.04 -0.04 0.95 0.58 2jzlA12 THR 6 H -0.11 0.09 0.01 -0.55 8.28 7.72 2jzlA12 THR 6 HA -0.01 0.26 0.94 -0.75 4.39 4.83 2jzlA12 THR 6 HB -0.01 0.08 -0.08 -0.04 4.32 4.26 2jzlA12 THR 6 HG23 -0.05 -0.08 0.09 -0.04 1.22 1.14 2jzlA12 ALA 7 H -0.07 0.16 0.12 -0.55 8.40 8.06 2jzlA12 ALA 7 HA -0.05 0.23 0.96 -0.75 4.34 4.73 2jzlA12 ALA 7 HB3 -0.05 0.03 -0.02 -0.04 1.41 1.33 2jzlA12 GLU 8 H -0.08 0.27 0.13 -0.55 8.60 8.38 2jzlA12 GLU 8 HA -0.08 0.16 0.88 -0.75 4.29 4.49 2jzlA12 GLU 8 HB2 -0.18 0.03 -0.02 -0.04 2.09 1.87 2jzlA12 GLU 8 HG2 -0.11 0.03 -0.04 -0.04 2.34 2.18 2jzlA12 GLU 8 HB3 -0.10 -0.03 0.10 -0.04 1.99 1.92 2jzlA12 GLU 8 HG3 -0.05 0.02 -0.10 -0.04 2.34 2.17 2jzlA12 ASP 9 H -0.04 0.20 0.17 -0.55 8.40 8.19 2jzlA12 ASP 9 HA 0.01 0.05 0.30 -0.75 4.63 4.23 2jzlA12 ASP 9 HB2 0.05 -0.03 -0.31 -0.04 2.71 2.39 2jzlA12 ASP 9 HB3 0.17 0.06 0.21 -0.04 2.70 3.11 2jzlA12 ALA 10 H -0.05 0.03 -0.54 -0.55 8.40 7.29 2jzlA12 ALA 10 HA -0.03 0.25 0.56 -0.75 4.34 4.37 2jzlA12 ALA 10 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 2jzlA12 ARG 11 H -0.28 0.70 0.41 -0.55 8.46 8.74 2jzlA12 ARG 11 HA 0.00 0.18 0.92 -0.75 4.34 4.69 2jzlA12 ARG 11 HB2 -0.10 -0.00 0.18 -0.04 1.90 1.94 2jzlA12 ARG 11 HG2 -0.17 0.09 -0.02 -0.04 1.67 1.53 2jzlA12 ARG 11 HD2 0.22 -0.04 -0.05 -0.04 3.22 3.31 2jzlA12 ARG 11 HB3 -0.10 -0.03 -0.15 -0.04 1.80 1.48 2jzlA12 ARG 11 HG3 -0.66 -0.02 -0.24 -0.04 1.67 0.71 2jzlA12 ARG 11 HD3 0.01 0.06 -0.01 -0.04 3.22 3.23 2jzlA12 ILE 12 H -0.06 0.13 0.24 -0.55 8.25 8.01 2jzlA12 ILE 12 HA -0.35 0.33 1.20 -0.75 4.18 4.61 2jzlA12 ILE 12 HB -0.08 -0.06 -0.02 -0.04 1.89 1.69 2jzlA12 ILE 12 HG12 0.10 -0.10 -0.05 -0.04 1.49 1.40 2jzlA12 ILE 12 HG23 -0.27 -0.02 -0.22 -0.04 0.93 0.38 2jzlA12 ILE 12 HD13 0.10 -0.01 -0.38 -0.04 0.88 0.55 2jzlA12 ILE 12 HG13 0.02 0.16 -0.29 -0.04 1.21 1.06 2jzlA12 GLU 13 H -0.08 0.49 0.41 -0.55 8.60 8.87 2jzlA12 GLU 13 HA 0.01 0.20 0.83 -0.75 4.29 4.59 2jzlA12 GLU 13 HB2 0.22 0.01 -0.04 -0.04 2.09 2.24 2jzlA12 GLU 13 HG2 0.10 0.04 0.06 -0.04 2.34 2.50 2jzlA12 GLU 13 HB3 0.11 -0.01 -0.02 -0.04 1.99 2.03 2jzlA12 GLU 13 HG3 0.12 0.03 -0.43 -0.04 2.34 2.02 2jzlA12 VAL 14 H 0.02 0.21 0.13 -0.55 8.24 8.05 2jzlA12 VAL 14 HA -0.00 0.27 0.93 -0.75 4.13 4.57 2jzlA12 VAL 14 HB -0.01 0.01 0.21 -0.04 2.12 2.29 2jzlA12 VAL 14 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.73 2jzlA12 VAL 14 HG23 -0.04 0.02 -0.05 -0.04 0.95 0.84 2jzlA12 ARG 15 H 0.01 0.79 0.18 -0.55 8.46 8.88 2jzlA12 ARG 15 HA 0.01 0.17 0.98 -0.75 4.34 4.74 2jzlA12 ARG 15 HB2 0.03 -0.02 -0.14 -0.04 1.90 1.74 2jzlA12 ARG 15 HG2 0.01 0.04 -0.01 -0.04 1.67 1.67 2jzlA12 ARG 15 HD2 0.01 0.00 -0.17 -0.04 3.22 3.02 2jzlA12 ARG 15 HB3 0.02 0.01 -0.03 -0.04 1.80 1.76 2jzlA12 ARG 15 HG3 0.01 0.01 -0.09 -0.04 1.67 1.56 2jzlA12 ARG 15 HD3 0.00 -0.04 -0.08 -0.04 3.22 3.06 2jzlA12 ASP 16 H 0.00 0.23 0.10 -0.55 8.40 8.17 2jzlA12 ASP 16 HA -0.00 0.06 0.30 -0.75 4.63 4.24 2jzlA12 ASP 16 HB2 0.00 -0.03 -0.13 -0.04 2.71 2.51 2jzlA12 ASP 16 HB3 0.01 0.11 0.10 -0.04 2.70 2.88 2jzlA12 ASN 17 H -0.01 0.07 -0.29 -0.55 8.53 7.76 2jzlA12 ASN 17 HA -0.03 0.03 0.12 -0.75 4.76 4.12 2jzlA12 ASN 17 HB2 -0.01 0.21 -0.13 -0.04 2.88 2.91 2jzlA12 ASN 17 HD21 -0.01 -0.03 -0.30 -0.04 7.03 6.64 2jzlA12 ASN 17 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.65 2jzlA12 ASN 17 HB3 -0.02 -0.03 0.22 -0.04 2.79 2.91 2jzlA12 ARG 18 H 0.00 0.11 -0.55 -0.55 8.46 7.48 2jzlA12 ARG 18 HA 0.04 0.05 0.87 -0.75 4.34 4.54 2jzlA12 ARG 18 HB2 0.02 0.30 0.02 -0.04 1.90 2.19 2jzlA12 ARG 18 HG2 0.03 -0.09 -0.03 -0.04 1.67 1.55 2jzlA12 ARG 18 HD2 0.02 -0.01 -0.02 -0.04 3.22 3.18 2jzlA12 ARG 18 HB3 0.03 -0.13 0.03 -0.04 1.80 1.69 2jzlA12 ARG 18 HG3 0.02 0.20 -0.50 -0.04 1.67 1.34 2jzlA12 ARG 18 HD3 0.02 0.05 -0.02 -0.04 3.22 3.22 2jzlA12 THR 19 H 0.08 0.08 0.16 -0.55 8.28 8.05 2jzlA12 THR 19 HA 0.03 0.33 0.76 -0.75 4.39 4.75 2jzlA12 THR 19 HB 0.07 -0.21 -0.10 -0.04 4.32 4.04 2jzlA12 THR 19 HG23 0.11 0.04 -0.12 -0.04 1.22 1.21 2jzlA12 ILE 20 H -0.03 0.58 0.36 -0.55 8.25 8.61 2jzlA12 ILE 20 HA -0.10 0.00 0.97 -0.75 4.18 4.30 2jzlA12 ILE 20 HB 0.01 0.03 -0.17 -0.04 1.89 1.71 2jzlA12 ILE 20 HG12 0.08 0.02 -0.19 -0.04 1.49 1.36 2jzlA12 ILE 20 HG23 0.06 0.01 -0.05 -0.04 0.93 0.91 2jzlA12 ILE 20 HD13 -0.05 0.03 -0.37 -0.04 0.88 0.45 2jzlA12 ILE 20 HG13 0.20 0.01 -0.41 -0.04 1.21 0.97 2jzlA12 LEU 21 H -0.36 0.73 0.29 -0.55 8.37 8.49 2jzlA12 LEU 21 HA -0.49 0.30 1.17 -0.75 4.35 4.58 2jzlA12 LEU 21 HB2 -0.44 -0.16 -0.07 -0.04 1.64 0.92 2jzlA12 LEU 21 HG -0.40 0.08 -0.25 -0.04 1.64 1.04 2jzlA12 LEU 21 HD13 -0.69 -0.03 -0.20 -0.04 0.93 -0.02 2jzlA12 LEU 21 HD23 -0.30 0.03 -0.36 -0.04 0.89 0.21 2jzlA12 LEU 21 HB3 -0.92 0.03 0.07 -0.04 1.64 0.78 2jzlA12 PHE 22 H -0.88 0.54 0.34 -0.55 8.34 7.79 2jzlA12 PHE 22 HA -0.21 0.25 1.22 -0.75 4.62 5.13 2jzlA12 PHE 22 HB2 -0.05 0.04 -0.03 -0.04 3.15 3.07 2jzlA12 PHE 22 HD2 -0.06 -0.02 -0.17 -0.04 7.28 6.99 2jzlA12 PHE 22 HE2 -0.04 -0.04 -0.07 -0.04 7.38 7.18 2jzlA12 PHE 22 HZ -0.03 -0.02 -0.10 -0.04 7.32 7.13 2jzlA12 PHE 22 HB3 -0.10 -0.12 -0.03 -0.04 3.06 2.77 2jzlA12 ALA 23 H 0.14 0.77 0.40 -0.55 8.40 9.16 2jzlA12 ALA 23 HA 0.10 0.16 0.41 -0.75 4.34 4.26 2jzlA12 ALA 23 HB3 0.06 0.01 -0.09 -0.04 1.41 1.36 2jzlA12 ARG 24 H 0.05 0.36 0.17 -0.55 8.46 8.50 2jzlA12 ARG 24 HA 0.12 0.09 0.53 -0.75 4.34 4.33 2jzlA12 ARG 24 HB2 0.02 -0.01 -0.05 -0.04 1.90 1.83 2jzlA12 ARG 24 HG2 0.21 0.01 -0.33 -0.04 1.67 1.51 2jzlA12 ARG 24 HD2 -0.01 0.01 -0.18 -0.04 3.22 3.00 2jzlA12 ARG 24 HB3 -0.04 -0.03 0.15 -0.04 1.80 1.85 2jzlA12 ARG 24 HG3 -0.14 0.00 -0.16 -0.04 1.67 1.33 2jzlA12 ARG 24 HD3 -0.39 -0.00 -0.26 -0.04 3.22 2.53 2jzlA12 LEU 25 H 0.19 0.79 0.34 -0.55 8.37 9.14 2jzlA12 LEU 25 HA 0.22 0.16 0.90 -0.75 4.35 4.88 2jzlA12 LEU 25 HB2 0.14 -0.02 0.07 -0.04 1.64 1.78 2jzlA12 LEU 25 HG 0.19 0.16 -0.26 -0.04 1.64 1.69 2jzlA12 LEU 25 HD13 0.18 0.02 -0.25 -0.04 0.93 0.83 2jzlA12 LEU 25 HD23 0.18 0.06 -0.24 -0.04 0.89 0.85 2jzlA12 LEU 25 HB3 0.13 -0.08 0.01 -0.04 1.64 1.66 2jzlA12 ARG 26 H 0.22 0.18 0.14 -0.55 8.46 8.45 2jzlA12 ARG 26 HA -0.04 0.38 1.00 -0.75 4.34 4.93 2jzlA12 ARG 26 HB2 -0.22 -0.02 -0.08 -0.04 1.90 1.54 2jzlA12 ARG 26 HG2 -0.33 0.13 -0.16 -0.04 1.67 1.27 2jzlA12 ARG 26 HD2 -0.90 0.12 -0.22 -0.04 3.22 2.17 2jzlA12 ARG 26 HB3 -0.04 -0.01 0.01 -0.04 1.80 1.72 2jzlA12 ARG 26 HG3 -0.72 0.07 -0.54 -0.04 1.67 0.44 2jzlA12 ARG 26 HD3 -2.05 -0.03 -0.20 -0.04 3.22 0.90 2jzlA12 ARG 27 H -0.11 0.57 0.31 -0.55 8.46 8.68 2jzlA12 ARG 27 HA -0.02 0.13 0.97 -0.75 4.34 4.66 2jzlA12 ARG 27 HB2 -0.04 -0.18 0.05 -0.04 1.90 1.69 2jzlA12 ARG 27 HG2 0.01 0.15 -0.08 -0.04 1.67 1.71 2jzlA12 ARG 27 HD2 -0.00 0.06 -0.15 -0.04 3.22 3.09 2jzlA12 ARG 27 HB3 -0.01 0.07 0.18 -0.04 1.80 2.00 2jzlA12 ARG 27 HG3 0.01 0.01 -0.18 -0.04 1.67 1.47 2jzlA12 ARG 27 HD3 -0.07 -0.11 0.15 -0.04 3.22 3.15 2jzlA12 GLU 28 H -0.03 0.20 0.17 -0.55 8.60 8.40 2jzlA12 GLU 28 HA -0.05 0.13 0.29 -0.75 4.29 3.91 2jzlA12 GLU 28 HB2 -0.03 0.07 0.08 -0.04 2.09 2.17 2jzlA12 GLU 28 HG2 -0.02 -0.08 0.11 -0.04 2.34 2.30 2jzlA12 GLU 28 HB3 -0.02 0.03 0.13 -0.04 1.99 2.09 2jzlA12 GLU 28 HG3 -0.03 0.05 -0.14 -0.04 2.34 2.18 2jzlA12 ASP 29 H -0.06 -0.02 -0.47 -0.55 8.40 7.31 2jzlA12 ASP 29 HA -0.05 0.13 0.42 -0.75 4.63 4.37 2jzlA12 ASP 29 HB2 -0.04 0.00 0.06 -0.04 2.71 2.69 2jzlA12 ASP 29 HB3 -0.07 -0.10 -0.00 -0.04 2.70 2.49 2jzlA12 GLY 30 H -0.14 0.56 -0.33 -0.55 8.43 7.98 2jzlA12 GLY 30 HA2 -0.29 0.04 0.24 -0.51 4.01 3.49 2jzlA12 GLY 30 HA3 -0.21 0.16 0.70 -0.51 4.01 4.15 2jzlA12 GLU 31 H -0.19 -0.04 -0.06 -0.55 8.60 7.76 2jzlA12 GLU 31 HA -0.24 0.22 0.79 -0.75 4.29 4.32 2jzlA12 GLU 31 HB2 -0.07 0.07 -0.11 -0.04 2.09 1.94 2jzlA12 GLU 31 HG2 0.03 0.07 -0.34 -0.04 2.34 2.07 2jzlA12 GLU 31 HB3 -0.06 -0.09 -0.01 -0.04 1.99 1.78 2jzlA12 GLU 31 HG3 0.02 0.02 0.01 -0.04 2.34 2.34 2jzlA12 TRP 32 H 0.11 0.20 0.13 -0.55 7.97 7.85 2jzlA12 TRP 32 HA 0.02 0.18 0.74 -0.75 4.62 4.80 2jzlA12 TRP 32 HB2 0.01 0.00 0.10 -0.04 3.23 3.30 2jzlA12 TRP 32 HD1 0.02 -0.05 -0.45 -0.04 7.22 6.70 2jzlA12 TRP 32 HE1 0.02 0.03 -0.11 -0.04 10.20 10.10 2jzlA12 TRP 32 HE3 -0.01 -0.03 0.01 -0.04 7.59 7.52 2jzlA12 TRP 32 HZ2 -0.00 0.03 -0.05 -0.04 7.44 7.37 2jzlA12 TRP 32 HZ3 -0.02 -0.00 0.00 -0.04 7.13 7.07 2jzlA12 TRP 32 HH2 -0.06 0.01 -0.01 -0.04 7.19 7.09 2jzlA12 TRP 32 HB3 0.02 -0.02 -0.14 -0.04 3.23 3.04 2jzlA12 ASN 33 H 0.22 0.86 0.31 -0.55 8.53 9.37 2jzlA12 ASN 33 HA 0.12 0.13 0.96 -0.75 4.76 5.22 2jzlA12 ASN 33 HB2 0.07 -0.03 -0.14 -0.04 2.88 2.74 2jzlA12 ASN 33 HD21 0.09 -0.09 -0.33 -0.04 7.03 6.66 2jzlA12 ASN 33 HD22 0.07 0.06 -0.13 -0.04 7.74 7.70 2jzlA12 ASN 33 HB3 0.09 0.03 0.05 -0.04 2.79 2.93 2jzlA12 ASP 34 H 0.09 0.15 0.13 -0.55 8.40 8.22 2jzlA12 ASP 34 HA 0.11 0.08 0.55 -0.75 4.63 4.61 2jzlA12 ASP 34 HB2 0.06 -0.02 0.01 -0.04 2.71 2.72 2jzlA12 ASP 34 HB3 0.05 -0.01 0.13 -0.04 2.70 2.83 2jzlA12 ALA 35 H 0.14 0.68 0.39 -0.55 8.40 9.06 2jzlA12 ALA 35 HA 0.11 0.15 0.95 -0.75 4.34 4.80 2jzlA12 ALA 35 HB3 0.18 -0.00 0.03 -0.04 1.41 1.58 2jzlA12 SER 36 H 0.12 0.25 0.17 -0.55 8.46 8.46 2jzlA12 SER 36 HA 0.01 0.25 1.10 -0.75 4.49 5.10 2jzlA12 SER 36 HB2 0.06 -0.03 -0.14 -0.04 3.95 3.81 2jzlA12 SER 36 HB3 0.08 0.01 -0.15 -0.04 3.93 3.83 2jzlA12 TYR 37 H -0.52 0.91 0.31 -0.55 8.29 8.45 2jzlA12 TYR 37 HA -0.20 0.14 0.87 -0.75 4.56 4.61 2jzlA12 TYR 37 HB2 -1.62 0.02 -0.07 -0.04 3.06 1.34 2jzlA12 TYR 37 HD2 -0.36 -0.03 -0.33 -0.04 7.15 6.38 2jzlA12 TYR 37 HE2 -0.07 -0.00 -0.22 -0.04 6.85 6.52 2jzlA12 TYR 37 HB3 -0.52 0.07 -0.10 -0.04 2.98 2.38 2jzlA12 GLU 38 H -0.08 0.21 0.14 -0.55 8.60 8.32 2jzlA12 GLU 38 HA -0.09 0.01 0.84 -0.75 4.29 4.30 2jzlA12 GLU 38 HB2 0.02 0.03 0.19 -0.04 2.09 2.28 2jzlA12 GLU 38 HG2 -0.00 0.03 -0.06 -0.04 2.34 2.27 2jzlA12 GLU 38 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 2jzlA12 GLU 38 HG3 -0.01 -0.03 -0.01 -0.04 2.34 2.26 2jzlA12 LEU 39 H -0.09 0.26 0.05 -0.55 8.37 8.04 2jzlA12 LEU 39 HA 0.01 0.19 0.50 -0.75 4.35 4.29 2jzlA12 LEU 39 HB2 -0.10 -0.02 -0.10 -0.04 1.64 1.39 2jzlA12 LEU 39 HG -0.25 0.02 -0.11 -0.04 1.64 1.26 2jzlA12 LEU 39 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.79 2jzlA12 LEU 39 HD23 -0.13 0.03 -0.18 -0.04 0.89 0.57 2jzlA12 LEU 39 HB3 -0.04 -0.06 -0.02 -0.04 1.64 1.48 2jzlA12 ASP 40 H 0.03 0.40 -0.21 -0.55 8.40 8.07 2jzlA12 ASP 40 HA 0.12 0.10 0.41 -0.75 4.63 4.50 2jzlA12 ASP 40 HB2 0.08 -0.04 0.14 -0.04 2.71 2.85 2jzlA12 ASP 40 HB3 0.06 0.01 0.20 -0.04 2.70 2.93 2jzlA12 GLN 41 H 0.08 0.18 -0.70 -0.55 8.47 7.48 2jzlA12 GLN 41 HA 0.09 0.20 0.66 -0.75 4.36 4.56 2jzlA12 GLN 41 HB2 0.12 0.06 0.11 -0.04 2.15 2.40 2jzlA12 GLN 41 HG2 0.17 0.14 -0.03 -0.04 2.40 2.63 2jzlA12 GLN 41 HE21 0.08 0.29 0.14 -0.04 6.97 7.44 2jzlA12 GLN 41 HE22 0.16 -0.08 0.07 -0.04 7.69 7.79 2jzlA12 GLN 41 HB3 0.10 -0.05 -0.05 -0.04 2.02 1.99 2jzlA12 GLN 41 HG3 0.25 0.00 -0.15 -0.04 2.39 2.45 2jzlA12 ILE 42 H 0.09 0.36 -0.33 -0.55 8.25 7.83 2jzlA12 ILE 42 HA 0.15 0.28 0.73 -0.75 4.18 4.59 2jzlA12 ILE 42 HB 0.07 -0.03 -0.02 -0.04 1.89 1.86 2jzlA12 ILE 42 HG12 0.13 -0.13 -0.05 -0.04 1.49 1.39 2jzlA12 ILE 42 HG23 0.16 0.00 -0.11 -0.04 0.93 0.95 2jzlA12 ILE 42 HD13 0.36 0.08 -0.33 -0.04 0.88 0.94 2jzlA12 ILE 42 HG13 0.17 -0.02 -0.11 -0.04 1.21 1.21 2jzlA12 ILE 43 H 0.05 0.63 0.25 -0.55 8.25 8.63 2jzlA12 ILE 43 HA 0.18 0.11 0.78 -0.75 4.18 4.50 2jzlA12 ILE 43 HB -0.01 0.01 0.02 -0.04 1.89 1.86 2jzlA12 ILE 43 HG12 -0.87 -0.01 -0.37 -0.04 1.49 0.20 2jzlA12 ILE 43 HG23 -0.07 0.05 -0.05 -0.04 0.93 0.82 2jzlA12 ILE 43 HD13 0.16 -0.04 -0.13 -0.04 0.88 0.82 2jzlA12 ILE 43 HG13 -0.56 0.00 -0.18 -0.04 1.21 0.43 2jzlA12 GLY 44 H 0.06 0.26 -0.00 -0.55 8.43 8.20 2jzlA12 GLY 44 HA2 0.04 -0.02 0.38 -0.51 4.01 3.90 2jzlA12 GLY 44 HA3 0.04 0.11 0.43 -0.51 4.01 4.08 2jzlA12 ASN 45 H 0.12 0.14 0.10 -0.55 8.53 8.35 2jzlA12 ASN 45 HA 0.04 0.19 0.89 -0.75 4.76 5.12 2jzlA12 ASN 45 HB2 0.20 0.04 -0.15 -0.04 2.88 2.94 2jzlA12 ASN 45 HD21 0.00 0.05 -0.06 -0.04 7.03 6.98 2jzlA12 ASN 45 HD22 -0.02 0.12 -0.08 -0.04 7.74 7.72 2jzlA12 ASN 45 HB3 0.12 -0.02 0.06 -0.04 2.79 2.91 2jzlA12 ASN 46 H 0.06 0.87 0.16 -0.55 8.53 9.08 2jzlA12 ASN 46 HA 0.02 0.17 0.98 -0.75 4.76 5.18 2jzlA12 ASN 46 HB2 0.03 0.03 -0.10 -0.04 2.88 2.80 2jzlA12 ASN 46 HD21 0.11 -0.03 -0.11 -0.04 7.03 6.96 2jzlA12 ASN 46 HD22 0.05 0.02 -0.08 -0.04 7.74 7.69 2jzlA12 ASN 46 HB3 0.08 0.03 0.13 -0.04 2.79 3.00 2jzlA12 ASP 47 H -0.02 0.27 0.05 -0.55 8.40 8.15 2jzlA12 ASP 47 HA -0.07 0.10 0.35 -0.75 4.63 4.26 2jzlA12 ASP 47 HB2 -0.06 0.22 -0.01 -0.04 2.71 2.81 2jzlA12 ASP 47 HB3 -0.11 -0.11 0.30 -0.04 2.70 2.74 2jzlA12 GLY 48 H -0.08 0.06 -0.47 -0.55 8.43 7.39 2jzlA12 GLY 48 HA2 -0.05 -0.03 -0.26 -0.51 4.01 3.16 2jzlA12 GLY 48 HA3 -0.17 0.10 0.40 -0.51 4.01 3.83 2jzlA12 HIS 49 H -0.19 0.36 -0.62 -0.55 8.41 7.41 2jzlA12 HIS 49 HA 0.11 0.16 0.81 -0.75 4.63 4.95 2jzlA12 HIS 49 HB2 0.05 0.10 0.07 -0.04 3.26 3.45 2jzlA12 HIS 49 HD2 0.07 0.04 -0.17 -0.04 6.97 6.86 2jzlA12 HIS 49 HE1 0.02 -0.04 0.02 -0.04 7.75 7.71 2jzlA12 HIS 49 HB3 0.07 0.01 -0.01 -0.04 3.20 3.23 2jzlA12 PHE 50 H 0.34 0.19 0.12 -0.55 8.34 8.44 2jzlA12 PHE 50 HA 0.12 0.04 0.46 -0.75 4.62 4.49 2jzlA12 PHE 50 HB2 0.15 -0.02 0.13 -0.04 3.15 3.37 2jzlA12 PHE 50 HD2 0.09 0.03 -0.23 -0.04 7.28 7.13 2jzlA12 PHE 50 HE2 -0.19 -0.05 -0.27 -0.04 7.38 6.83 2jzlA12 PHE 50 HZ -0.19 -0.03 -0.25 -0.04 7.32 6.81 2jzlA12 PHE 50 HB3 0.18 0.07 0.13 -0.04 3.06 3.39 2jzlA12 GLN 51 H 0.26 0.42 0.29 -0.55 8.47 8.90 2jzlA12 GLN 51 HA -0.09 0.15 0.85 -0.75 4.36 4.52 2jzlA12 GLN 51 HB2 -0.01 0.04 -0.18 -0.04 2.15 1.96 2jzlA12 GLN 51 HG2 -0.10 -0.02 -0.12 -0.04 2.40 2.12 2jzlA12 GLN 51 HE21 -0.16 -0.03 -0.06 -0.04 6.97 6.68 2jzlA12 GLN 51 HE22 -0.33 0.01 -0.02 -0.04 7.69 7.31 2jzlA12 GLN 51 HB3 0.03 -0.07 -0.02 -0.04 2.02 1.91 2jzlA12 GLN 51 HG3 -0.15 -0.02 -0.39 -0.04 2.39 1.78 2jzlA12 TRP 52 H 0.06 0.19 0.04 -0.55 7.97 7.71 2jzlA12 TRP 52 HA -0.06 -0.32 0.63 -0.75 4.62 4.12 2jzlA12 TRP 52 HB2 -0.15 0.27 -0.02 -0.04 3.23 3.29 2jzlA12 TRP 52 HD1 -0.36 0.05 -0.07 -0.04 7.22 6.80 2jzlA12 TRP 52 HE1 -2.63 0.03 -0.00 -0.04 10.20 7.56 2jzlA12 TRP 52 HE3 -0.26 -0.08 -0.05 -0.04 7.59 7.16 2jzlA12 TRP 52 HZ2 -0.43 0.04 0.01 -0.04 7.44 7.02 2jzlA12 TRP 52 HZ3 -0.18 0.09 0.08 -0.04 7.13 7.08 2jzlA12 TRP 52 HH2 -0.12 0.01 0.06 -0.04 7.19 7.09 2jzlA12 TRP 52 HB3 -0.20 -0.12 0.05 -0.04 3.23 2.93 2jzlA12 GLY 53 H 0.08 -0.22 -0.15 -0.55 8.43 7.59 2jzlA12 GLY 53 HA2 -0.01 0.13 0.59 -0.51 4.01 4.22 2jzlA12 GLY 53 HA3 -0.03 -0.01 0.16 -0.51 4.01 3.62 2jzlA12 GLY 54 H 0.06 -0.12 -0.28 -0.55 8.43 7.54 2jzlA12 GLY 54 HA2 0.08 -0.15 -0.31 -0.51 4.01 3.12 2jzlA12 GLY 54 HA3 0.06 0.24 0.74 -0.51 4.01 4.54 2jzlA12 GLN 55 H 0.07 0.81 0.40 -0.55 8.47 9.21 2jzlA12 GLN 55 HA 0.07 0.19 0.93 -0.75 4.36 4.80 2jzlA12 GLN 55 HB2 0.10 -0.26 0.18 -0.04 2.15 2.14 2jzlA12 GLN 55 HG2 0.05 -0.09 -0.59 -0.04 2.40 1.73 2jzlA12 GLN 55 HE21 0.04 0.56 0.05 -0.04 6.97 7.58 2jzlA12 GLN 55 HE22 0.03 -0.04 0.03 -0.04 7.69 7.67 2jzlA12 GLN 55 HB3 0.08 0.01 0.12 -0.04 2.02 2.18 2jzlA12 GLN 55 HG3 0.05 -0.03 -0.05 -0.04 2.39 2.32 2jzlA12 ASN 56 H 0.07 0.25 0.17 -0.55 8.53 8.47 2jzlA12 ASN 56 HA 0.13 0.01 0.74 -0.75 4.76 4.88 2jzlA12 ASN 56 HB2 0.04 0.31 0.39 -0.04 2.88 3.58 2jzlA12 ASN 56 HD21 0.02 0.02 0.07 -0.04 7.03 7.10 2jzlA12 ASN 56 HD22 0.03 0.03 0.08 -0.04 7.74 7.84 2jzlA12 ASN 56 HB3 0.05 0.03 0.18 -0.04 2.79 3.01 2jzlA12 PHE 57 H 0.31 0.64 -0.74 -0.55 8.34 7.99 2jzlA12 PHE 57 HA -0.03 0.08 0.24 -0.75 4.62 4.15 2jzlA12 PHE 57 HB2 -0.08 0.01 -0.09 -0.04 3.15 2.94 2jzlA12 PHE 57 HD2 -0.18 -0.06 -0.28 -0.04 7.28 6.72 2jzlA12 PHE 57 HE2 -0.39 0.01 -0.28 -0.04 7.38 6.67 2jzlA12 PHE 57 HZ 0.09 0.06 -0.30 -0.04 7.32 7.14 2jzlA12 PHE 57 HB3 -0.00 0.02 -0.09 -0.04 3.06 2.94 2jzlA12 THR 58 H 0.14 0.03 -0.70 -0.55 8.28 7.20 2jzlA12 THR 58 HA -0.74 0.05 0.13 -0.75 4.39 3.07 2jzlA12 THR 58 HB 0.02 -0.10 -0.26 -0.04 4.32 3.94 2jzlA12 THR 58 HG23 -0.07 0.06 -0.52 -0.04 1.22 0.65 2jzlA12 GLU 59 H -0.10 0.47 -0.36 -0.55 8.60 8.06 2jzlA12 GLU 59 HA -0.11 0.10 0.59 -0.75 4.29 4.12 2jzlA12 GLU 59 HB2 -0.05 -0.02 0.07 -0.04 2.09 2.04 2jzlA12 GLU 59 HG2 -0.02 0.02 0.12 -0.04 2.34 2.43 2jzlA12 GLU 59 HB3 -0.04 0.00 0.13 -0.04 1.99 2.04 2jzlA12 GLU 59 HG3 -0.04 0.13 0.18 -0.04 2.34 2.58 2jzlA12 THR 60 H -0.14 0.13 -0.13 -0.55 8.28 7.60 2jzlA12 THR 60 HA -0.09 0.16 0.64 -0.75 4.39 4.34 2jzlA12 THR 60 HB -0.04 -0.01 0.05 -0.04 4.32 4.28 2jzlA12 THR 60 HG23 -0.03 -0.03 -0.01 -0.04 1.22 1.11 2jzlA12 ALA 61 H -0.30 0.17 -0.63 -0.55 8.40 7.10 2jzlA12 ALA 61 HA -0.20 0.41 0.96 -0.75 4.34 4.76 2jzlA12 ALA 61 HB3 -0.67 -0.08 -0.28 -0.04 1.41 0.34 2jzlA12 GLU 62 H -0.13 0.46 0.26 -0.55 8.60 8.63 2jzlA12 GLU 62 HA -0.12 0.22 0.87 -0.75 4.29 4.51 2jzlA12 GLU 62 HB2 -0.14 0.09 -0.11 -0.04 2.09 1.88 2jzlA12 GLU 62 HG2 -0.12 0.03 -0.01 -0.04 2.34 2.19 2jzlA12 GLU 62 HB3 -0.09 -0.03 -0.05 -0.04 1.99 1.78 2jzlA12 GLU 62 HG3 -0.08 -0.19 0.13 -0.04 2.34 2.16 2jzlA12 ASP 63 H -0.05 0.19 0.13 -0.55 8.40 8.11 2jzlA12 ASP 63 HA -0.00 0.06 0.29 -0.75 4.63 4.22 2jzlA12 ASP 63 HB2 0.00 -0.03 -0.17 -0.04 2.71 2.47 2jzlA12 ASP 63 HB3 0.03 0.04 0.13 -0.04 2.70 2.85 2jzlA12 ILE 64 H -0.03 0.03 -0.21 -0.55 8.25 7.49 2jzlA12 ILE 64 HA 0.06 0.17 0.39 -0.75 4.18 4.05 2jzlA12 ILE 64 HB -0.01 -0.03 0.07 -0.04 1.89 1.87 2jzlA12 ILE 64 HG12 -0.11 -0.07 -0.19 -0.04 1.49 1.08 2jzlA12 ILE 64 HG23 0.05 -0.01 -0.25 -0.04 0.93 0.68 2jzlA12 ILE 64 HD13 -0.29 0.03 -0.31 -0.04 0.88 0.27 2jzlA12 ILE 64 HG13 -0.13 0.01 -0.11 -0.04 1.21 0.95 2jzlA12 ARG 65 H 0.12 0.81 0.52 -0.55 8.46 9.36 2jzlA12 ARG 65 HA 0.09 0.13 0.93 -0.75 4.34 4.74 2jzlA12 ARG 65 HB2 0.08 0.13 0.06 -0.04 1.90 2.13 2jzlA12 ARG 65 HG2 0.07 -0.02 -0.03 -0.04 1.67 1.65 2jzlA12 ARG 65 HD2 0.04 0.05 -0.26 -0.04 3.22 3.01 2jzlA12 ARG 65 HB3 0.11 -0.03 -0.04 -0.04 1.80 1.80 2jzlA12 ARG 65 HG3 0.06 0.03 0.05 -0.04 1.67 1.77 2jzlA12 ARG 65 HD3 0.03 -0.02 -0.10 -0.04 3.22 3.08 2jzlA12 PHE 66 H 0.14 0.22 0.23 -0.55 8.34 8.38 2jzlA12 PHE 66 HA 0.03 0.13 1.08 -0.75 4.62 5.10 2jzlA12 PHE 66 HB2 -0.03 -0.02 -0.13 -0.04 3.15 2.92 2jzlA12 PHE 66 HD2 -0.09 0.03 -0.26 -0.04 7.28 6.91 2jzlA12 PHE 66 HE2 -0.09 -0.05 -0.26 -0.04 7.38 6.95 2jzlA12 PHE 66 HZ -0.05 -0.00 -0.14 -0.04 7.32 7.08 2jzlA12 PHE 66 HB3 -0.09 -0.07 0.08 -0.04 3.06 2.94 2jzlA12 HIS 67 H -0.28 0.60 0.19 -0.55 8.41 8.38 2jzlA12 HIS 67 HA -0.40 0.25 0.98 -0.75 4.63 4.71 2jzlA12 HIS 67 HB2 -0.15 -0.00 0.07 -0.04 3.26 3.14 2jzlA12 HIS 67 HD2 -0.08 -0.04 -0.14 -0.04 6.97 6.66 2jzlA12 HIS 67 HE1 -0.06 -0.04 0.07 -0.04 7.75 7.68 2jzlA12 HIS 67 HB3 -0.19 -0.02 0.12 -0.04 3.20 3.07 2jzlA12 PRO 68 HA -0.38 -0.10 0.39 -0.51 4.44 3.85 2jzlA12 PRO 68 HB2 -0.09 0.07 -0.00 -0.04 2.28 2.21 2jzlA12 PRO 68 HG2 -0.23 0.02 -0.01 -0.04 2.03 1.77 2jzlA12 PRO 68 HD2 -0.56 0.14 0.23 -0.04 3.68 3.45 2jzlA12 PRO 68 HB3 -0.08 -0.02 0.03 -0.04 2.02 1.91 2jzlA12 PRO 68 HG3 -0.15 0.05 0.03 -0.04 2.03 1.91 2jzlA12 PRO 68 HD3 -1.09 0.20 -0.10 -0.04 3.65 2.62 2jzlA12 LYS 69 H -0.18 0.11 -0.66 -0.55 8.42 7.14 2jzlA12 LYS 69 HA -0.05 0.09 0.06 -0.75 4.32 3.66 2jzlA12 LYS 69 HB2 -0.03 0.04 0.01 -0.04 1.87 1.85 2jzlA12 LYS 69 HG2 -0.01 -0.03 -0.19 -0.04 1.46 1.19 2jzlA12 LYS 69 HD2 -0.13 -0.04 0.11 -0.04 1.69 1.59 2jzlA12 LYS 69 HE2 -0.09 -0.03 -0.01 -0.04 2.99 2.82 2jzlA12 LYS 69 HB3 -0.07 0.03 -0.31 -0.04 1.79 1.40 2jzlA12 LYS 69 HG3 -0.04 0.02 -0.05 -0.04 1.46 1.35 2jzlA12 LYS 69 HD3 -0.09 0.01 0.04 -0.04 1.68 1.59 2jzlA12 LYS 69 HE3 -0.16 -0.07 -0.15 -0.04 2.99 2.57 2jzlA12 GLU 70 H -0.02 -0.05 -0.08 -0.55 8.60 7.91 2jzlA12 GLU 70 HA 0.02 0.20 0.99 -0.75 4.29 4.74 2jzlA12 GLU 70 HB2 -0.04 0.23 0.05 -0.04 2.09 2.30 2jzlA12 GLU 70 HG2 -0.04 0.03 -0.00 -0.04 2.34 2.28 2jzlA12 GLU 70 HB3 -0.03 -0.16 0.19 -0.04 1.99 1.95 2jzlA12 GLU 70 HG3 -0.04 -0.07 -0.15 -0.04 2.34 2.04 2jzlA12 GLY 71 H 0.01 0.25 0.06 -0.55 8.43 8.20 2jzlA12 GLY 71 HA2 -0.00 0.11 0.32 -0.51 4.01 3.93 2jzlA12 GLY 71 HA3 -0.01 -0.00 0.41 -0.51 4.01 3.90 2jzlA12 ALA 72 H -0.01 0.14 0.23 -0.55 8.40 8.21 2jzlA12 ALA 72 HA -0.00 0.16 0.54 -0.75 4.34 4.29 2jzlA12 ALA 72 HB3 -0.00 0.01 0.10 -0.04 1.41 1.48 2jzlA12 ALA 73 H -0.01 0.19 -0.01 -0.55 8.40 8.02 2jzlA12 ALA 73 HA -0.01 0.14 0.57 -0.75 4.34 4.29 2jzlA12 ALA 73 HB3 -0.01 0.00 0.10 -0.04 1.41 1.46 2jzlA12 GLU 74 H -0.01 0.35 -0.42 -0.55 8.60 7.97 2jzlA12 GLU 74 HA -0.02 -0.16 0.19 -0.75 4.29 3.55 2jzlA12 GLU 74 HB2 -0.01 0.19 -0.05 -0.04 2.09 2.18 2jzlA12 GLU 74 HG2 -0.01 -0.01 -0.10 -0.04 2.34 2.18 2jzlA12 GLU 74 HB3 -0.02 -0.00 0.16 -0.04 1.99 2.09 2jzlA12 GLU 74 HG3 -0.01 0.04 -0.48 -0.04 2.34 1.84 2jzlA12 GLN 75 H -0.02 0.01 -0.26 -0.55 8.47 7.65 2jzlA12 GLN 75 HA -0.02 0.26 0.57 -0.75 4.36 4.41 2jzlA12 GLN 75 HB2 -0.02 -0.10 0.05 -0.04 2.15 2.04 2jzlA12 GLN 75 HG2 -0.01 0.09 -0.06 -0.04 2.40 2.38 2jzlA12 GLN 75 HE21 -0.00 -0.02 -0.03 -0.04 6.97 6.88 2jzlA12 GLN 75 HE22 -0.00 0.05 -0.03 -0.04 7.69 7.67 2jzlA12 GLN 75 HB3 -0.03 0.01 -0.12 -0.04 2.02 1.83 2jzlA12 GLN 75 HG3 -0.01 0.00 -0.12 -0.04 2.39 2.22 2jzlA12 PRO 76 HA -0.17 0.13 0.61 -0.51 4.44 4.50 2jzlA12 PRO 76 HB2 0.10 -0.35 0.17 -0.04 2.28 2.16 2jzlA12 PRO 76 HG2 -0.01 -0.16 0.17 -0.04 2.03 1.99 2jzlA12 PRO 76 HD2 -0.02 0.01 0.21 -0.04 3.68 3.84 2jzlA12 PRO 76 HB3 -0.01 0.21 0.24 -0.04 2.02 2.42 2jzlA12 PRO 76 HG3 0.02 0.11 0.12 -0.04 2.03 2.24 2jzlA12 PRO 76 HD3 -0.02 0.50 0.36 -0.04 3.65 4.45 2jzlA12 ILE 77 H -0.11 0.76 0.33 -0.55 8.25 8.68 2jzlA12 ILE 77 HA -0.04 0.27 1.02 -0.75 4.18 4.67 2jzlA12 ILE 77 HB -0.03 0.01 0.01 -0.04 1.89 1.84 2jzlA12 ILE 77 HG12 -0.04 0.14 -0.46 -0.04 1.49 1.09 2jzlA12 ILE 77 HG23 -0.03 0.01 -0.14 -0.04 0.93 0.73 2jzlA12 ILE 77 HD13 -0.05 0.04 -0.37 -0.04 0.88 0.45 2jzlA12 ILE 77 HG13 -0.03 -0.01 -0.16 -0.04 1.21 0.97 2jzlA12 LEU 78 H -0.04 0.70 0.42 -0.55 8.37 8.89 2jzlA12 LEU 78 HA 0.31 0.12 1.07 -0.75 4.35 5.10 2jzlA12 LEU 78 HB2 0.07 -0.08 0.04 -0.04 1.64 1.64 2jzlA12 LEU 78 HG 0.23 0.06 -0.05 -0.04 1.64 1.84 2jzlA12 LEU 78 HD13 0.01 -0.03 -0.15 -0.04 0.93 0.72 2jzlA12 LEU 78 HD23 0.54 0.03 -0.39 -0.04 0.89 1.03 2jzlA12 LEU 78 HB3 -0.12 -0.06 0.09 -0.04 1.64 1.52 2jzlA12 ARG 79 H 0.20 0.73 0.40 -0.55 8.46 9.23 2jzlA12 ARG 79 HA 0.22 0.36 1.10 -0.75 4.34 5.27 2jzlA12 ARG 79 HB2 0.11 -0.02 0.16 -0.04 1.90 2.11 2jzlA12 ARG 79 HG2 0.06 -0.07 -0.28 -0.04 1.67 1.34 2jzlA12 ARG 79 HD2 0.08 -0.04 -0.05 -0.04 3.22 3.16 2jzlA12 ARG 79 HB3 0.11 -0.00 0.04 -0.04 1.80 1.90 2jzlA12 ARG 79 HG3 0.03 -0.03 -0.05 -0.04 1.67 1.58 2jzlA12 ARG 79 HD3 0.12 0.35 0.10 -0.04 3.22 3.75 2jzlA12 ALA 80 H 0.27 0.43 0.23 -0.55 8.40 8.78 2jzlA12 ALA 80 HA 0.09 0.33 0.51 -0.75 4.34 4.52 2jzlA12 ALA 80 HB3 0.18 -0.01 -0.25 -0.04 1.41 1.30 2jzlA12 ARG 81 H 0.00 0.83 0.20 -0.55 8.46 8.93 2jzlA12 ARG 81 HA 0.09 0.23 0.66 -0.75 4.34 4.57 2jzlA12 ARG 81 HB2 0.06 -0.01 -0.11 -0.04 1.90 1.81 2jzlA12 ARG 81 HG2 0.15 0.13 -0.42 -0.04 1.67 1.49 2jzlA12 ARG 81 HD2 -0.06 0.03 -0.22 -0.04 3.22 2.93 2jzlA12 ARG 81 HB3 -0.02 -0.11 0.05 -0.04 1.80 1.68 2jzlA12 ARG 81 HG3 0.19 -0.01 -0.33 -0.04 1.67 1.48 2jzlA12 ARG 81 HD3 -0.10 -0.03 -0.14 -0.04 3.22 2.90 2jzlA12 LEU 82 H 0.07 0.56 0.36 -0.55 8.37 8.81 2jzlA12 LEU 82 HA -0.05 0.31 0.90 -0.75 4.35 4.75 2jzlA12 LEU 82 HB2 0.01 0.09 -0.12 -0.04 1.64 1.58 2jzlA12 LEU 82 HG -0.00 0.13 -0.00 -0.04 1.64 1.72 2jzlA12 LEU 82 HD13 -0.11 0.02 -0.42 -0.04 0.93 0.38 2jzlA12 LEU 82 HD23 -0.10 -0.03 -0.45 -0.04 0.89 0.27 2jzlA12 LEU 82 HB3 -0.02 -0.07 -0.10 -0.04 1.64 1.42 2jzlA12 ARG 83 H -0.01 0.31 0.15 -0.55 8.46 8.35 2jzlA12 ARG 83 HA 0.10 0.16 0.83 -0.75 4.34 4.67 2jzlA12 ARG 83 HB2 0.06 0.01 -0.07 -0.04 1.90 1.86 2jzlA12 ARG 83 HG2 0.02 0.09 -0.35 -0.04 1.67 1.40 2jzlA12 ARG 83 HD2 0.04 -0.01 -0.09 -0.04 3.22 3.13 2jzlA12 ARG 83 HB3 0.00 -0.00 0.11 -0.04 1.80 1.87 2jzlA12 ARG 83 HG3 0.10 -0.07 -0.38 -0.04 1.67 1.29 2jzlA12 ARG 83 HD3 0.09 0.02 -0.12 -0.04 3.22 3.17 2jzlA12 ASP 84 H 0.01 0.90 0.30 -0.55 8.40 9.07 2jzlA12 ASP 84 HA -0.13 0.18 -0.06 -0.75 4.63 3.87 2jzlA12 ASP 84 HB2 -0.01 0.09 0.23 -0.04 2.71 2.98 2jzlA12 ASP 84 HB3 -0.04 -0.17 0.13 -0.04 2.70 2.57 2jzlA12 CYS 85 H -0.08 0.38 0.17 -0.55 8.50 8.42 2jzlA12 CYS 85 HA -0.02 0.12 0.34 -0.75 4.58 4.27 2jzlA12 CYS 85 HB2 -0.00 0.05 0.12 -0.04 2.97 3.09 2jzlA12 CYS 85 HB3 -0.02 -0.03 0.17 -0.04 2.97 3.05 2jzlA12 ASN 86 H -0.01 0.01 -0.61 -0.55 8.53 7.36 2jzlA12 ASN 86 HA -0.00 0.18 0.57 -0.75 4.76 4.76 2jzlA12 ASN 86 HB2 -0.00 -0.05 -0.03 -0.04 2.88 2.76 2jzlA12 ASN 86 HD21 0.04 0.01 -0.00 -0.04 7.03 7.03 2jzlA12 ASN 86 HD22 0.05 0.02 -0.00 -0.04 7.74 7.76 2jzlA12 ASN 86 HB3 -0.00 0.05 0.09 -0.04 2.79 2.89 2jzlA12 GLY 87 H -0.00 0.52 -0.42 -0.55 8.43 7.97 2jzlA12 GLY 87 HA2 0.03 0.05 0.19 -0.51 4.01 3.76 2jzlA12 GLY 87 HA3 0.01 0.10 0.48 -0.51 4.01 4.09 2jzlA12 GLU 88 H -0.02 0.01 -0.19 -0.55 8.60 7.85 2jzlA12 GLU 88 HA -0.28 0.21 0.86 -0.75 4.29 4.32 2jzlA12 GLU 88 HB2 -0.09 0.08 -0.13 -0.04 2.09 1.90 2jzlA12 GLU 88 HG2 -0.31 0.01 -0.31 -0.04 2.34 1.69 2jzlA12 GLU 88 HB3 -0.04 -0.10 0.04 -0.04 1.99 1.84 2jzlA12 GLU 88 HG3 -0.35 0.04 -0.02 -0.04 2.34 1.97 2jzlA12 PHE 89 H -0.91 0.22 0.14 -0.55 8.34 7.24 2jzlA12 PHE 89 HA -0.07 0.36 1.20 -0.75 4.62 5.37 2jzlA12 PHE 89 HB2 -0.06 -0.00 -0.22 -0.04 3.15 2.83 2jzlA12 PHE 89 HD2 -0.07 0.01 -0.12 -0.04 7.28 7.05 2jzlA12 PHE 89 HE2 -0.05 0.01 0.00 -0.04 7.38 7.31 2jzlA12 PHE 89 HZ -0.05 -0.00 0.01 -0.04 7.32 7.24 2jzlA12 PHE 89 HB3 -0.07 -0.02 -0.18 -0.04 3.06 2.74 2jzlA12 HIS 90 H 0.15 0.59 0.34 -0.55 8.41 8.94 2jzlA12 HIS 90 HA 0.09 0.11 0.73 -0.75 4.63 4.80 2jzlA12 HIS 90 HB2 0.05 0.01 -0.02 -0.04 3.26 3.26 2jzlA12 HIS 90 HD2 0.01 -0.04 0.12 -0.04 6.97 7.01 2jzlA12 HIS 90 HE1 -0.05 -0.02 -0.05 -0.04 7.75 7.59 2jzlA12 HIS 90 HB3 0.06 0.08 -0.01 -0.04 3.20 3.29 2jzlA12 ASP 91 H 0.21 0.14 0.14 -0.55 8.40 8.34 2jzlA12 ASP 91 HA 0.14 0.11 0.62 -0.75 4.63 4.74 2jzlA12 ASP 91 HB2 0.11 0.04 -0.04 -0.04 2.71 2.78 2jzlA12 ASP 91 HB3 0.11 -0.04 0.02 -0.04 2.70 2.75 2jzlA12 ARG 92 H 0.20 0.73 0.44 -0.55 8.46 9.28 2jzlA12 ARG 92 HA 0.19 0.18 0.90 -0.75 4.34 4.86 2jzlA12 ARG 92 HB2 0.53 -0.01 0.10 -0.04 1.90 2.48 2jzlA12 ARG 92 HG2 0.17 0.10 0.10 -0.04 1.67 2.00 2jzlA12 ARG 92 HD2 0.21 -0.09 0.09 -0.04 3.22 3.40 2jzlA12 ARG 92 HB3 0.39 -0.07 0.24 -0.04 1.80 2.32 2jzlA12 ARG 92 HG3 0.20 -0.07 0.08 -0.04 1.67 1.83 2jzlA12 ARG 92 HD3 0.17 0.06 -0.21 -0.04 3.22 3.20 2jzlA12 ASP 93 H 0.22 0.22 0.26 -0.55 8.40 8.55 2jzlA12 ASP 93 HA 0.10 0.51 0.93 -0.75 4.63 5.42 2jzlA12 ASP 93 HB2 -0.00 -0.04 -0.05 -0.04 2.71 2.57 2jzlA12 ASP 93 HB3 0.06 0.07 -0.12 -0.04 2.70 2.68 2jzlA12 VAL 94 H -0.20 0.33 0.32 -0.55 8.24 8.14 2jzlA12 VAL 94 HA -0.27 0.16 0.71 -0.75 4.13 3.98 2jzlA12 VAL 94 HB -1.08 0.04 -0.05 -0.04 2.12 0.99 2jzlA12 VAL 94 HG13 -0.32 -0.00 -0.20 -0.04 0.97 0.40 2jzlA12 VAL 94 HG23 -1.15 -0.02 -0.11 -0.04 0.95 -0.37 2jzlA12 ASN 95 H -0.44 0.21 0.12 -0.55 8.53 7.87 2jzlA12 ASN 95 HA -0.16 0.49 0.90 -0.75 4.76 5.24 2jzlA12 ASN 95 HB2 -0.11 -0.03 0.10 -0.04 2.88 2.79 2jzlA12 ASN 95 HD21 -0.08 -0.00 0.07 -0.04 7.03 6.97 2jzlA12 ASN 95 HD22 0.02 0.05 0.07 -0.04 7.74 7.84 2jzlA12 ASN 95 HB3 -0.10 0.05 0.08 -0.04 2.79 2.77 2jzlA12 LEU 96 H -0.08 0.37 0.20 -0.55 8.37 8.31 2jzlA12 LEU 96 HA -0.47 0.09 0.38 -0.75 4.35 3.61 2jzlA12 LEU 96 HB2 -0.22 0.01 -0.01 -0.04 1.64 1.38 2jzlA12 LEU 96 HG -0.31 -0.02 -0.03 -0.04 1.64 1.24 2jzlA12 LEU 96 HD13 -0.53 -0.01 -0.12 -0.04 0.93 0.23 2jzlA12 LEU 96 HD23 -0.32 0.01 -0.29 -0.04 0.89 0.25 2jzlA12 LEU 96 HB3 -0.06 0.03 -0.05 -0.04 1.64 1.51 2jzlA12 THR 97 H 0.09 0.19 0.00 -0.55 8.28 8.01 2jzlA12 THR 97 HA 0.07 0.16 0.42 -0.75 4.39 4.28 2jzlA12 THR 97 HB 0.07 -0.00 0.16 -0.04 4.32 4.51 2jzlA12 THR 97 HG23 0.05 0.03 -0.04 -0.04 1.22 1.22 2jzlA12 GLU 98 H -0.07 0.04 -0.79 -0.55 8.60 7.24 2jzlA12 GLU 98 HA 0.05 0.15 0.48 -0.75 4.29 4.23 2jzlA12 GLU 98 HB2 -0.00 -0.08 0.01 -0.04 2.09 1.98 2jzlA12 GLU 98 HG2 0.10 -0.04 0.02 -0.04 2.34 2.38 2jzlA12 GLU 98 HB3 -0.00 0.11 -0.01 -0.04 1.99 2.05 2jzlA12 GLU 98 HG3 0.17 0.02 0.08 -0.04 2.34 2.57 2jzlA12 ILE 99 H -0.06 0.38 -0.43 -0.55 8.25 7.58 2jzlA12 ILE 99 HA 0.52 0.07 0.66 -0.75 4.18 4.68 2jzlA12 ILE 99 HB -0.07 -0.02 0.14 -0.04 1.89 1.89 2jzlA12 ILE 99 HG12 -1.18 0.00 -0.01 -0.04 1.49 0.27 2jzlA12 ILE 99 HG23 0.15 -0.04 -0.05 -0.04 0.93 0.96 2jzlA12 ILE 99 HD13 -0.80 -0.04 -0.09 -0.04 0.88 -0.09 2jzlA12 ILE 99 HG13 -0.50 0.09 0.29 -0.04 1.21 1.05 2jzlA12 VAL 100 H 0.03 0.31 0.11 -0.55 8.24 8.14 2jzlA12 VAL 100 HA 0.08 0.45 1.06 -0.75 4.13 4.97 2jzlA12 VAL 100 HB 0.10 -0.05 -0.10 -0.04 2.12 2.03 2jzlA12 VAL 100 HG13 0.21 -0.03 -0.33 -0.04 0.97 0.78 2jzlA12 VAL 100 HG23 0.11 -0.00 -0.11 -0.04 0.95 0.90 2jzlA12 GLU 101 H 0.02 0.37 0.28 -0.55 8.60 8.73 2jzlA12 GLU 101 HA 0.04 0.23 0.91 -0.75 4.29 4.72 2jzlA12 GLU 101 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.04 2jzlA12 GLU 101 HG2 0.03 0.07 -0.03 -0.04 2.34 2.37 2jzlA12 GLU 101 HB3 0.02 -0.00 0.06 -0.04 1.99 2.03 2jzlA12 GLU 101 HG3 0.03 0.02 -0.35 -0.04 2.34 2.00 2jzlA12 ASN 102 H 0.04 0.16 0.15 -0.55 8.53 8.33 2jzlA12 ASN 102 HA 0.00 0.33 0.78 -0.75 4.76 5.13 2jzlA12 ASN 102 HB2 0.08 -0.09 0.03 -0.04 2.88 2.86 2jzlA12 ASN 102 HD21 0.07 -0.04 -0.04 -0.04 7.03 6.98 2jzlA12 ASN 102 HD22 0.07 0.04 0.09 -0.04 7.74 7.90 2jzlA12 ASN 102 HB3 0.09 0.05 0.05 -0.04 2.79 2.93 2jzlA12 VAL 103 H 0.00 0.88 0.08 -0.55 8.24 8.65 2jzlA12 VAL 103 HA 0.00 0.19 0.90 -0.75 4.13 4.47 2jzlA12 VAL 103 HB -0.03 -0.04 -0.03 -0.04 2.12 1.97 2jzlA12 VAL 103 HG13 -0.02 0.01 -0.07 -0.04 0.97 0.84 2jzlA12 VAL 103 HG23 -0.03 0.04 -0.33 -0.04 0.95 0.59 2jzlA12 ASN 104 H 0.02 0.33 -0.02 -0.55 8.53 8.30 2jzlA12 ASN 104 HA 0.01 0.03 0.31 -0.75 4.76 4.36 2jzlA12 ASN 104 HB2 0.00 0.21 -0.19 -0.04 2.88 2.86 2jzlA12 ASN 104 HD21 -0.00 0.00 0.09 -0.04 7.03 7.08 2jzlA12 ASN 104 HD22 -0.01 0.05 0.08 -0.04 7.74 7.82 2jzlA12 ASN 104 HB3 0.00 0.02 0.24 -0.04 2.79 3.02 2jzlA12 GLY 105 H 0.06 0.10 -0.30 -0.55 8.43 7.74 2jzlA12 GLY 105 HA2 0.10 0.03 0.21 -0.51 4.01 3.85 2jzlA12 GLY 105 HA3 0.07 0.16 0.57 -0.51 4.01 4.30 2jzlA12 GLU 106 H 0.04 0.16 -0.78 -0.55 8.60 7.47 2jzlA12 GLU 106 HA 0.13 0.19 0.80 -0.75 4.29 4.66 2jzlA12 GLU 106 HB2 -0.01 0.21 0.05 -0.04 2.09 2.31 2jzlA12 GLU 106 HG2 0.07 -0.00 -0.08 -0.04 2.34 2.28 2jzlA12 GLU 106 HB3 -0.01 -0.03 0.12 -0.04 1.99 2.02 2jzlA12 GLU 106 HG3 0.03 0.08 -0.17 -0.04 2.34 2.24 2jzlA12 PHE 107 H 0.09 0.21 0.15 -0.55 8.34 8.25 2jzlA12 PHE 107 HA -0.24 0.43 0.98 -0.75 4.62 5.03 2jzlA12 PHE 107 HB2 -0.61 -0.00 -0.08 -0.04 3.15 2.42 2jzlA12 PHE 107 HD2 -0.13 -0.02 -0.11 -0.04 7.28 6.98 2jzlA12 PHE 107 HE2 0.05 0.02 -0.06 -0.04 7.38 7.35 2jzlA12 PHE 107 HZ 0.06 0.01 -0.02 -0.04 7.32 7.33 2jzlA12 PHE 107 HB3 -1.20 0.01 -0.23 -0.04 3.06 1.60 2jzlA12 GLN 108 H -0.06 0.36 0.21 -0.55 8.47 8.43 2jzlA12 GLN 108 HA -0.33 0.13 0.78 -0.75 4.36 4.19 2jzlA12 GLN 108 HB2 -0.14 0.03 -0.20 -0.04 2.15 1.80 2jzlA12 GLN 108 HG2 -0.06 0.11 -0.33 -0.04 2.40 2.08 2jzlA12 GLN 108 HE21 -0.04 -0.02 -0.05 -0.04 6.97 6.82 2jzlA12 GLN 108 HE22 -0.05 0.03 -0.03 -0.04 7.69 7.59 2jzlA12 GLN 108 HB3 -0.07 -0.03 -0.01 -0.04 2.02 1.87 2jzlA12 GLN 108 HG3 -0.11 0.00 0.02 -0.04 2.39 2.26 2jzlA12 ALA 109 H -0.09 0.18 0.09 -0.55 8.40 8.03 2jzlA12 ALA 109 HA 0.12 0.18 0.67 -0.75 4.34 4.57 2jzlA12 ALA 109 HB3 0.14 -0.00 0.04 -0.04 1.41 1.54 2jzlA12 LYS 110 H 0.16 0.87 0.39 -0.55 8.42 9.30 2jzlA12 LYS 110 HA -0.01 0.08 0.58 -0.75 4.32 4.21 2jzlA12 LYS 110 HB2 0.00 0.00 0.10 -0.04 1.87 1.94 2jzlA12 LYS 110 HG2 -0.23 -0.01 0.02 -0.04 1.46 1.20 2jzlA12 LYS 110 HD2 -0.15 0.06 0.02 -0.04 1.69 1.57 2jzlA12 LYS 110 HE2 -0.00 0.09 -0.03 -0.04 2.99 3.01 2jzlA12 LYS 110 HB3 -0.06 0.09 0.15 -0.04 1.79 1.93 2jzlA12 LYS 110 HG3 -0.08 -0.04 0.09 -0.04 1.46 1.38 2jzlA12 LYS 110 HD3 -0.10 -0.06 0.01 -0.04 1.68 1.49 2jzlA12 LYS 110 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2jzlA12 PHE 111 H 0.39 0.02 -0.16 -0.55 8.34 8.05 2jzlA12 PHE 111 HA 0.07 0.18 0.50 -0.75 4.62 4.61 2jzlA12 PHE 111 HB2 0.23 -0.02 0.05 -0.04 3.15 3.37 2jzlA12 PHE 111 HD2 0.13 -0.02 0.07 -0.04 7.28 7.43 2jzlA12 PHE 111 HE2 0.17 0.11 -0.08 -0.04 7.38 7.54 2jzlA12 PHE 111 HZ 0.31 -0.03 -0.03 -0.04 7.32 7.52 2jzlA12 PHE 111 HB3 0.08 0.05 0.06 -0.04 3.06 3.21