============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 4 0.900 -16.825 -1.277 -18.616 -99.200 -91.000 HIS 5 0.900 -12.406 3.163 -16.056 -99.200 -91.000 HIS 6 0.900 -14.245 -1.505 -9.608 -99.200 -91.000 HIS 7 0.900 -15.108 6.514 -11.414 -99.200 -91.000 HIS 8 0.900 -8.404 5.042 -6.183 -99.200 -91.000 HIS 9 0.900 -11.174 6.488 -0.363 -99.200 -91.000 PHE 17 1.000 -2.353 28.619 -10.264 -99.200 -91.000 TYR 34 0.840 -10.042 23.450 -8.273 -99.200 -91.000 HIS 49 0.900 8.471 34.801 -1.153 -99.200 -91.000 TRP 54 1.040 -2.850 34.978 1.673 -99.200 -91.000 TRP6 54 1.020 -2.676 33.295 -0.022 -99.200 -91.000 TRP 64 1.040 -9.509 33.004 -11.578 -99.200 -91.000 TRP6 64 1.020 -11.022 33.619 -9.825 -99.200 -91.000 PHE 76 1.000 4.455 37.091 -7.509 -99.200 -91.000 PHE 78 1.000 -0.740 32.917 -7.451 -99.200 -91.000 PHE 80 1.000 -6.563 28.596 -7.325 -99.200 -91.000 PHE 90 1.000 -2.909 24.561 -4.950 -99.200 -91.000 PHE 98 1.000 5.642 37.799 -14.235 -99.200 -91.000 TYR 104 0.840 5.606 29.749 -14.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnzA8 ARG 1 HA 0.03 0.00 0.15 -0.75 4.34 3.76 2jnzA8 ARG 1 HB2 0.02 -0.01 0.06 -0.04 1.90 1.93 2jnzA8 ARG 1 HB3 0.02 0.04 0.10 -0.04 1.80 1.92 2jnzA8 ARG 1 HG2 0.01 0.01 0.04 -0.04 1.67 1.69 2jnzA8 ARG 1 HG3 0.01 -0.03 0.04 -0.04 1.67 1.65 2jnzA8 ARG 1 HD2 0.01 0.00 0.01 -0.04 3.22 3.20 2jnzA8 ARG 1 HD3 0.01 0.02 0.02 -0.04 3.22 3.22 2jnzA8 GLY 2 H 0.06 0.15 0.11 -0.55 8.43 8.20 2jnzA8 GLY 2 HA2 0.11 -0.08 0.36 -0.51 4.01 3.89 2jnzA8 GLY 2 HA3 0.12 0.17 0.44 -0.51 4.01 4.24 2jnzA8 SER 3 H -0.01 0.13 -0.30 -0.55 8.46 7.74 2jnzA8 SER 3 HA 0.04 0.14 0.23 -0.75 4.49 4.14 2jnzA8 SER 3 HB2 -0.26 -0.06 -0.02 -0.04 3.95 3.56 2jnzA8 SER 3 HB3 -0.10 0.00 -0.00 -0.04 3.93 3.80 2jnzA8 HIS 4 H -0.12 -0.04 -0.42 -0.55 8.41 7.29 2jnzA8 HIS 4 HA -0.24 0.07 0.39 -0.75 4.63 4.10 2jnzA8 HIS 4 HB2 -0.39 -0.05 0.03 -0.04 3.26 2.82 2jnzA8 HIS 4 HB3 -0.54 0.01 -0.01 -0.04 3.20 2.62 2jnzA8 HIS 4 HD2 -0.08 -0.04 0.02 -0.04 6.97 6.82 2jnzA8 HIS 4 HE1 -0.06 0.01 -0.02 -0.04 7.75 7.64 2jnzA8 HIS 5 H -0.08 0.12 -0.25 -0.55 8.41 7.66 2jnzA8 HIS 5 HA -0.26 0.14 0.95 -0.75 4.63 4.71 2jnzA8 HIS 5 HB2 -0.16 0.01 0.13 -0.04 3.26 3.20 2jnzA8 HIS 5 HB3 -0.53 -0.08 0.04 -0.04 3.20 2.59 2jnzA8 HIS 5 HD2 -0.05 -0.00 -0.03 -0.04 6.97 6.85 2jnzA8 HIS 5 HE1 -0.06 0.01 -0.05 -0.04 7.75 7.60 2jnzA8 HIS 6 H -0.22 0.14 0.11 -0.55 8.41 7.90 2jnzA8 HIS 6 HA 0.10 0.19 0.55 -0.75 4.63 4.72 2jnzA8 HIS 6 HB2 -0.04 -0.03 0.09 -0.04 3.26 3.24 2jnzA8 HIS 6 HB3 0.01 -0.01 0.13 -0.04 3.20 3.28 2jnzA8 HIS 6 HD2 0.02 0.06 -0.11 -0.04 6.97 6.90 2jnzA8 HIS 6 HE1 -0.02 -0.05 0.01 -0.04 7.75 7.65 2jnzA8 HIS 7 H -0.17 -0.11 -0.30 -0.55 8.41 7.29 2jnzA8 HIS 7 HA -0.05 -0.05 0.27 -0.75 4.63 4.05 2jnzA8 HIS 7 HB2 0.05 0.27 -0.26 -0.04 3.26 3.28 2jnzA8 HIS 7 HB3 0.04 -0.05 0.12 -0.04 3.20 3.26 2jnzA8 HIS 7 HD2 0.01 -0.02 0.01 -0.04 6.97 6.93 2jnzA8 HIS 7 HE1 0.10 -0.04 0.03 -0.04 7.75 7.79 2jnzA8 HIS 8 H 0.21 0.17 0.14 -0.55 8.41 8.38 2jnzA8 HIS 8 HA 0.17 0.20 0.94 -0.75 4.63 5.18 2jnzA8 HIS 8 HB2 0.08 0.00 0.04 -0.04 3.26 3.34 2jnzA8 HIS 8 HB3 0.13 -0.15 -0.03 -0.04 3.20 3.11 2jnzA8 HIS 8 HD2 0.03 -0.02 -0.09 -0.04 6.97 6.84 2jnzA8 HIS 8 HE1 0.05 0.00 -0.02 -0.04 7.75 7.74 2jnzA8 HIS 9 H 0.51 0.15 0.14 -0.55 8.41 8.66 2jnzA8 HIS 9 HA 0.07 0.10 0.39 -0.75 4.63 4.43 2jnzA8 HIS 9 HB2 0.04 0.01 0.12 -0.04 3.26 3.40 2jnzA8 HIS 9 HB3 0.06 0.01 0.15 -0.04 3.20 3.38 2jnzA8 HIS 9 HD2 0.03 0.01 -0.05 -0.04 6.97 6.91 2jnzA8 HIS 9 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2jnzA8 GLY 10 H 0.00 -0.16 -0.65 -0.55 8.43 7.08 2jnzA8 GLY 10 HA2 -0.33 0.14 0.55 -0.51 4.01 3.86 2jnzA8 GLY 10 HA3 -0.26 -0.06 0.27 -0.51 4.01 3.44 2jnzA8 SER 11 H -0.07 0.16 0.11 -0.55 8.46 8.12 2jnzA8 SER 11 HA 0.01 0.15 0.78 -0.75 4.49 4.68 2jnzA8 SER 11 HB2 -0.01 -0.06 -0.00 -0.04 3.95 3.83 2jnzA8 SER 11 HB3 0.00 -0.01 -0.06 -0.04 3.93 3.82 2jnzA8 ALA 12 H 0.01 0.16 0.14 -0.55 8.40 8.17 2jnzA8 ALA 12 HA -0.01 0.15 0.82 -0.75 4.34 4.55 2jnzA8 ALA 12 HB3 -0.00 0.01 0.02 -0.04 1.41 1.39 2jnzA8 VAL 13 H -0.00 0.19 0.15 -0.55 8.24 8.03 2jnzA8 VAL 13 HA -0.15 0.29 1.03 -0.75 4.13 4.54 2jnzA8 VAL 13 HB 0.08 -0.00 0.08 -0.04 2.12 2.23 2jnzA8 VAL 13 HG13 -0.04 -0.01 -0.24 -0.04 0.97 0.64 2jnzA8 VAL 13 HG23 0.05 0.02 -0.24 -0.04 0.95 0.73 2jnzA8 GLN 14 H -0.23 0.61 0.24 -0.55 8.47 8.55 2jnzA8 GLN 14 HA -0.08 0.19 0.97 -0.75 4.36 4.69 2jnzA8 GLN 14 HB2 -0.13 -0.02 0.16 -0.04 2.15 2.13 2jnzA8 GLN 14 HB3 -0.09 0.02 -0.02 -0.04 2.02 1.88 2jnzA8 GLN 14 HG2 -0.05 0.05 -0.07 -0.04 2.40 2.30 2jnzA8 GLN 14 HG3 -0.06 -0.06 -0.33 -0.04 2.39 1.89 2jnzA8 GLN 14 HE21 -0.03 0.01 -0.07 -0.04 6.97 6.84 2jnzA8 GLN 14 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.55 2jnzA8 VAL 15 H -0.12 0.26 0.17 -0.55 8.24 8.01 2jnzA8 VAL 15 HA -0.21 0.48 1.15 -0.75 4.13 4.79 2jnzA8 VAL 15 HB -0.49 0.01 0.02 -0.04 2.12 1.61 2jnzA8 VAL 15 HG13 -0.77 0.02 -0.11 -0.04 0.97 0.06 2jnzA8 VAL 15 HG23 0.01 0.01 -0.39 -0.04 0.95 0.54 2jnzA8 THR 16 H -0.32 0.49 0.34 -0.55 8.28 8.24 2jnzA8 THR 16 HA 0.02 0.16 0.81 -0.75 4.39 4.62 2jnzA8 THR 16 HB -0.03 -0.02 -0.00 -0.04 4.32 4.22 2jnzA8 THR 16 HG23 -0.07 0.09 -0.31 -0.04 1.22 0.89 2jnzA8 PHE 17 H 0.27 0.25 -0.00 -0.55 8.34 8.30 2jnzA8 PHE 17 HA -0.04 0.31 1.11 -0.75 4.62 5.24 2jnzA8 PHE 17 HB2 -0.06 0.31 0.17 -0.04 3.15 3.53 2jnzA8 PHE 17 HB3 -0.14 -0.06 -0.06 -0.04 3.06 2.75 2jnzA8 PHE 17 HD2 -0.28 0.02 -0.11 -0.04 7.28 6.87 2jnzA8 PHE 17 HE2 -0.24 -0.01 -0.19 -0.04 7.38 6.90 2jnzA8 PHE 17 HZ -0.56 -0.03 -0.19 -0.04 7.32 6.50 2jnzA8 THR 18 H 0.09 0.71 0.29 -0.55 8.28 8.82 2jnzA8 THR 18 HA 0.15 0.27 0.94 -0.75 4.39 4.99 2jnzA8 THR 18 HB 0.05 -0.08 0.03 -0.04 4.32 4.28 2jnzA8 THR 18 HG23 0.05 0.01 -0.16 -0.04 1.22 1.07 2jnzA8 VAL 19 H 0.20 0.37 0.19 -0.55 8.24 8.44 2jnzA8 VAL 19 HA 0.06 0.14 0.71 -0.75 4.13 4.28 2jnzA8 VAL 19 HB 0.20 -0.11 0.08 -0.04 2.12 2.24 2jnzA8 VAL 19 HG13 0.10 0.04 -0.03 -0.04 0.97 1.03 2jnzA8 VAL 19 HG23 0.14 0.02 -0.08 -0.04 0.95 0.99 2jnzA8 GLN 20 H 0.04 0.46 0.26 -0.55 8.47 8.69 2jnzA8 GLN 20 HA 0.05 0.15 0.90 -0.75 4.36 4.71 2jnzA8 GLN 20 HB2 0.03 0.02 -0.13 -0.04 2.15 2.04 2jnzA8 GLN 20 HB3 0.03 0.01 0.00 -0.04 2.02 2.02 2jnzA8 GLN 20 HG2 0.05 -0.01 -0.23 -0.04 2.40 2.17 2jnzA8 GLN 20 HG3 0.04 -0.00 -0.13 -0.04 2.39 2.25 2jnzA8 GLN 20 HE21 0.05 -0.01 -0.43 -0.04 6.97 6.55 2jnzA8 GLN 20 HE22 0.03 -0.00 -0.13 -0.04 7.69 7.55 2jnzA8 LYS 21 H 0.04 0.13 0.11 -0.55 8.42 8.14 2jnzA8 LYS 21 HA 0.05 -0.02 0.39 -0.75 4.32 3.99 2jnzA8 LYS 21 HB2 0.03 -0.00 0.17 -0.04 1.87 2.02 2jnzA8 LYS 21 HB3 0.03 0.04 0.04 -0.04 1.79 1.86 2jnzA8 LYS 21 HG2 0.04 0.03 0.06 -0.04 1.46 1.54 2jnzA8 LYS 21 HG3 0.03 -0.04 0.12 -0.04 1.46 1.53 2jnzA8 LYS 21 HD2 0.02 -0.00 0.04 -0.04 1.69 1.71 2jnzA8 LYS 21 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 2jnzA8 LYS 21 HE2 0.03 0.01 0.01 -0.04 2.99 2.99 2jnzA8 LYS 21 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2jnzA8 GLY 22 H 0.06 0.03 0.33 -0.55 8.43 8.29 2jnzA8 GLY 22 HA2 0.03 -0.01 0.29 -0.51 4.01 3.81 2jnzA8 GLY 22 HA3 0.02 0.14 0.68 -0.51 4.01 4.34 2jnzA8 SER 23 H 0.07 0.04 0.28 -0.55 8.46 8.29 2jnzA8 SER 23 HA -0.01 -0.10 0.59 -0.75 4.49 4.21 2jnzA8 SER 23 HB2 0.30 -0.02 0.12 -0.04 3.95 4.31 2jnzA8 SER 23 HB3 -0.10 0.06 0.18 -0.04 3.93 4.03 2jnzA8 ASP 24 H 0.01 0.84 0.60 -0.55 8.40 9.31 2jnzA8 ASP 24 HA 0.09 0.16 0.88 -0.75 4.63 5.00 2jnzA8 ASP 24 HB2 0.03 -0.31 0.14 -0.04 2.71 2.53 2jnzA8 ASP 24 HB3 0.04 -0.01 0.17 -0.04 2.70 2.86 2jnzA8 PRO 25 HA 0.11 0.12 0.52 -0.51 4.44 4.68 2jnzA8 PRO 25 HB2 0.05 0.06 0.04 -0.04 2.28 2.38 2jnzA8 PRO 25 HB3 0.06 0.04 0.15 -0.04 2.02 2.23 2jnzA8 PRO 25 HG2 0.03 0.02 0.12 -0.04 2.03 2.16 2jnzA8 PRO 25 HG3 0.04 0.06 0.11 -0.04 2.03 2.20 2jnzA8 PRO 25 HD2 0.04 0.09 0.28 -0.04 3.68 4.05 2jnzA8 PRO 25 HD3 0.06 0.17 0.23 -0.04 3.65 4.07 2jnzA8 LYS 26 H 0.03 0.08 -0.05 -0.55 8.42 7.93 2jnzA8 LYS 26 HA 0.02 0.32 0.86 -0.75 4.32 4.76 2jnzA8 LYS 26 HB2 0.01 -0.09 -0.01 -0.04 1.87 1.74 2jnzA8 LYS 26 HB3 0.01 0.22 0.05 -0.04 1.79 2.03 2jnzA8 LYS 26 HG2 0.02 0.09 -0.32 -0.04 1.46 1.21 2jnzA8 LYS 26 HG3 0.02 -0.17 -0.23 -0.04 1.46 1.04 2jnzA8 LYS 26 HD2 0.01 -0.08 -0.02 -0.04 1.69 1.56 2jnzA8 LYS 26 HD3 0.01 0.24 0.01 -0.04 1.68 1.91 2jnzA8 LYS 26 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 2jnzA8 LYS 26 HE3 0.02 0.00 -0.04 -0.04 2.99 2.93 2jnzA8 LYS 27 H 0.01 0.06 -0.31 -0.55 8.42 7.63 2jnzA8 LYS 27 HA -0.02 0.18 0.93 -0.75 4.32 4.65 2jnzA8 LYS 27 HB2 0.01 -0.05 0.04 -0.04 1.87 1.83 2jnzA8 LYS 27 HB3 -0.00 0.04 -0.03 -0.04 1.79 1.76 2jnzA8 LYS 27 HG2 -0.00 0.06 -0.03 -0.04 1.46 1.45 2jnzA8 LYS 27 HG3 0.00 -0.11 -0.54 -0.04 1.46 0.77 2jnzA8 LYS 27 HD2 0.01 -0.01 -0.07 -0.04 1.69 1.58 2jnzA8 LYS 27 HD3 0.00 0.00 -0.07 -0.04 1.68 1.57 2jnzA8 LYS 27 HE2 0.00 0.00 -0.07 -0.04 2.99 2.88 2jnzA8 LYS 27 HE3 0.01 0.01 -0.11 -0.04 2.99 2.86 2jnzA8 LEU 28 H -0.06 0.71 0.33 -0.55 8.37 8.81 2jnzA8 LEU 28 HA -0.13 0.04 1.09 -0.75 4.35 4.60 2jnzA8 LEU 28 HB2 -0.24 0.01 -0.07 -0.04 1.64 1.30 2jnzA8 LEU 28 HB3 -0.18 -0.03 -0.07 -0.04 1.64 1.33 2jnzA8 LEU 28 HG -0.42 0.06 0.10 -0.04 1.64 1.35 2jnzA8 LEU 28 HD13 -0.71 0.01 -0.11 -0.04 0.93 0.08 2jnzA8 LEU 28 HD23 -0.46 -0.01 -0.15 -0.04 0.89 0.24 2jnzA8 VAL 29 H -0.07 0.16 0.12 -0.55 8.24 7.90 2jnzA8 VAL 29 HA 0.03 0.23 1.04 -0.75 4.13 4.68 2jnzA8 VAL 29 HB 0.01 -0.01 -0.08 -0.04 2.12 2.00 2jnzA8 VAL 29 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 2jnzA8 VAL 29 HG23 0.00 0.01 -0.30 -0.04 0.95 0.62 2jnzA8 LEU 30 H 0.09 0.68 0.28 -0.55 8.37 8.88 2jnzA8 LEU 30 HA 0.05 0.08 0.97 -0.75 4.35 4.70 2jnzA8 LEU 30 HB2 0.10 -0.00 -0.09 -0.04 1.64 1.60 2jnzA8 LEU 30 HB3 0.09 0.01 -0.18 -0.04 1.64 1.51 2jnzA8 LEU 30 HG -0.07 0.04 -1.06 -0.04 1.64 0.51 2jnzA8 LEU 30 HD13 -0.06 0.01 -0.27 -0.04 0.93 0.57 2jnzA8 LEU 30 HD23 -0.09 -0.01 -0.20 -0.04 0.89 0.55 2jnzA8 ASP 31 H 0.08 1.06 0.40 -0.55 8.40 9.40 2jnzA8 ASP 31 HA 0.12 -0.00 0.83 -0.75 4.63 4.83 2jnzA8 ASP 31 HB2 0.05 -0.03 0.05 -0.04 2.71 2.74 2jnzA8 ASP 31 HB3 0.04 -0.04 0.12 -0.04 2.70 2.78 2jnzA8 ILE 32 H 0.20 0.22 0.25 -0.55 8.25 8.38 2jnzA8 ILE 32 HA -0.33 0.33 1.15 -0.75 4.18 4.58 2jnzA8 ILE 32 HB 0.15 -0.03 0.04 -0.04 1.89 2.01 2jnzA8 ILE 32 HG12 -0.59 0.04 -0.16 -0.04 1.49 0.74 2jnzA8 ILE 32 HG13 0.09 -0.01 -0.48 -0.04 1.21 0.77 2jnzA8 ILE 32 HG23 -0.24 -0.00 -0.22 -0.04 0.93 0.42 2jnzA8 ILE 32 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.65 2jnzA8 LYS 33 H -0.29 0.75 0.31 -0.55 8.42 8.64 2jnzA8 LYS 33 HA 0.01 0.17 0.96 -0.75 4.32 4.71 2jnzA8 LYS 33 HB2 -0.05 0.01 -0.06 -0.04 1.87 1.73 2jnzA8 LYS 33 HB3 -0.10 -0.07 0.14 -0.04 1.79 1.71 2jnzA8 LYS 33 HG2 -0.04 0.01 -0.23 -0.04 1.46 1.16 2jnzA8 LYS 33 HG3 -0.01 0.03 -0.02 -0.04 1.46 1.42 2jnzA8 LYS 33 HD2 -0.04 -0.01 -0.08 -0.04 1.69 1.53 2jnzA8 LYS 33 HD3 -0.06 -0.02 -0.12 -0.04 1.68 1.45 2jnzA8 LYS 33 HE2 -0.03 -0.00 -0.09 -0.04 2.99 2.83 2jnzA8 LYS 33 HE3 -0.02 0.02 -0.06 -0.04 2.99 2.89 2jnzA8 TYR 34 H 0.11 0.23 0.11 -0.55 8.29 8.19 2jnzA8 TYR 34 HA -0.14 0.30 1.03 -0.75 4.56 5.01 2jnzA8 TYR 34 HB2 -0.03 0.01 -0.15 -0.04 3.06 2.85 2jnzA8 TYR 34 HB3 0.06 -0.06 0.14 -0.04 2.98 3.08 2jnzA8 TYR 34 HD2 -0.09 -0.07 -0.15 -0.04 7.15 6.80 2jnzA8 TYR 34 HE2 0.06 -0.03 -0.33 -0.04 6.85 6.51 2jnzA8 THR 35 H -0.37 0.75 0.25 -0.55 8.28 8.36 2jnzA8 THR 35 HA -0.14 0.16 1.01 -0.75 4.39 4.68 2jnzA8 THR 35 HB -0.15 -0.02 0.17 -0.04 4.32 4.29 2jnzA8 THR 35 HG23 -0.07 0.00 -0.08 -0.04 1.22 1.03 2jnzA8 ARG 36 H -0.13 0.26 0.19 -0.55 8.46 8.23 2jnzA8 ARG 36 HA -0.17 0.35 1.00 -0.75 4.34 4.76 2jnzA8 ARG 36 HB2 -0.01 0.07 -0.24 -0.04 1.90 1.69 2jnzA8 ARG 36 HB3 0.01 -0.14 -0.06 -0.04 1.80 1.57 2jnzA8 ARG 36 HG2 -0.12 0.15 -0.02 -0.04 1.67 1.63 2jnzA8 ARG 36 HG3 -0.61 -0.05 -0.34 -0.04 1.67 0.64 2jnzA8 ARG 36 HD2 0.42 -0.08 -0.19 -0.04 3.22 3.32 2jnzA8 ARG 36 HD3 0.12 -0.02 -0.12 -0.04 3.22 3.16 2jnzA8 PRO 37 HA 0.00 0.11 0.44 -0.51 4.44 4.48 2jnzA8 PRO 37 HB2 0.01 0.09 0.30 -0.04 2.28 2.65 2jnzA8 PRO 37 HB3 0.02 -0.01 0.21 -0.04 2.02 2.20 2jnzA8 PRO 37 HG2 0.01 0.04 0.04 -0.04 2.03 2.07 2jnzA8 PRO 37 HG3 0.01 -0.12 0.15 -0.04 2.03 2.03 2jnzA8 PRO 37 HD2 -0.01 0.01 0.11 -0.04 3.68 3.74 2jnzA8 PRO 37 HD3 -0.04 0.61 0.25 -0.04 3.65 4.44 2jnzA8 GLY 38 H 0.00 0.68 -0.25 -0.55 8.43 8.32 2jnzA8 GLY 38 HA2 0.02 0.01 0.33 -0.51 4.01 3.85 2jnzA8 GLY 38 HA3 0.01 0.22 0.87 -0.51 4.01 4.60 2jnzA8 ASP 39 H 0.03 -0.04 -0.36 -0.55 8.40 7.49 2jnzA8 ASP 39 HA 0.07 0.19 0.70 -0.75 4.63 4.83 2jnzA8 ASP 39 HB2 0.08 0.04 -0.07 -0.04 2.71 2.72 2jnzA8 ASP 39 HB3 0.18 0.00 -0.08 -0.04 2.70 2.77 2jnzA8 SER 40 H 0.15 0.05 0.20 -0.55 8.46 8.31 2jnzA8 SER 40 HA 0.27 0.19 0.68 -0.75 4.49 4.88 2jnzA8 SER 40 HB2 0.14 0.06 0.13 -0.04 3.95 4.24 2jnzA8 SER 40 HB3 0.10 0.07 -0.29 -0.04 3.93 3.78 2jnzA8 LEU 41 H 0.31 0.23 0.15 -0.55 8.37 8.50 2jnzA8 LEU 41 HA -0.21 0.03 0.46 -0.75 4.35 3.88 2jnzA8 LEU 41 HB2 0.11 -0.00 0.08 -0.04 1.64 1.78 2jnzA8 LEU 41 HB3 0.21 0.06 0.03 -0.04 1.64 1.89 2jnzA8 LEU 41 HG -0.18 -0.04 -0.07 -0.04 1.64 1.31 2jnzA8 LEU 41 HD13 -0.03 0.01 -0.17 -0.04 0.93 0.71 2jnzA8 LEU 41 HD23 -0.21 -0.02 -0.34 -0.04 0.89 0.28 2jnzA8 ALA 42 H -0.05 0.79 0.52 -0.55 8.40 9.12 2jnzA8 ALA 42 HA 0.11 0.18 0.95 -0.75 4.34 4.83 2jnzA8 ALA 42 HB3 0.03 -0.04 -0.21 -0.04 1.41 1.15 2jnzA8 GLU 43 H -0.08 0.32 0.36 -0.55 8.60 8.65 2jnzA8 GLU 43 HA 0.09 0.21 0.80 -0.75 4.29 4.64 2jnzA8 GLU 43 HB2 -0.06 -0.07 -0.02 -0.04 2.09 1.89 2jnzA8 GLU 43 HB3 -0.03 0.02 0.01 -0.04 1.99 1.95 2jnzA8 GLU 43 HG2 0.04 -0.00 -0.06 -0.04 2.34 2.27 2jnzA8 GLU 43 HG3 0.10 0.34 -0.16 -0.04 2.34 2.58 2jnzA8 VAL 44 H -0.35 0.26 0.20 -0.55 8.24 7.80 2jnzA8 VAL 44 HA -0.72 0.41 1.05 -0.75 4.13 4.11 2jnzA8 VAL 44 HB -1.25 -0.04 -0.01 -0.04 2.12 0.78 2jnzA8 VAL 44 HG13 -1.39 0.04 -0.08 -0.04 0.97 -0.50 2jnzA8 VAL 44 HG23 -1.98 -0.01 -0.33 -0.04 0.95 -1.42 2jnzA8 GLU 45 H -0.09 0.50 0.34 -0.55 8.60 8.80 2jnzA8 GLU 45 HA 0.09 0.22 1.04 -0.75 4.29 4.89 2jnzA8 GLU 45 HB2 0.38 -0.08 -0.08 -0.04 2.09 2.28 2jnzA8 GLU 45 HB3 0.33 0.03 -0.29 -0.04 1.99 2.01 2jnzA8 GLU 45 HG2 -0.05 -0.17 -0.67 -0.04 2.34 1.41 2jnzA8 GLU 45 HG3 -0.05 0.01 -0.22 -0.04 2.34 2.03 2jnzA8 LEU 46 H 0.07 1.12 0.33 -0.55 8.37 9.34 2jnzA8 LEU 46 HA -0.53 0.34 1.13 -0.75 4.35 4.54 2jnzA8 LEU 46 HB2 -0.13 -0.02 -0.12 -0.04 1.64 1.32 2jnzA8 LEU 46 HB3 -0.12 0.05 0.07 -0.04 1.64 1.60 2jnzA8 LEU 46 HG -0.36 -0.07 -0.40 -0.04 1.64 0.77 2jnzA8 LEU 46 HD13 -1.35 0.03 -0.03 -0.04 0.93 -0.46 2jnzA8 LEU 46 HD23 -0.22 -0.01 -0.17 -0.04 0.89 0.45 2jnzA8 ARG 47 H -1.18 0.69 0.28 -0.55 8.46 7.70 2jnzA8 ARG 47 HA -0.69 0.12 0.84 -0.75 4.34 3.86 2jnzA8 ARG 47 HB2 -3.91 -0.06 -0.08 -0.04 1.90 -2.19 2jnzA8 ARG 47 HB3 -1.36 -0.06 0.08 -0.04 1.80 0.43 2jnzA8 ARG 47 HG2 -0.52 0.14 -0.13 -0.04 1.67 1.12 2jnzA8 ARG 47 HG3 -0.86 -0.14 -0.29 -0.04 1.67 0.34 2jnzA8 ARG 47 HD2 -0.29 0.03 0.01 -0.04 3.22 2.93 2jnzA8 ARG 47 HD3 -0.12 0.00 0.03 -0.04 3.22 3.09 2jnzA8 GLN 48 H -0.27 0.13 0.09 -0.55 8.47 7.87 2jnzA8 GLN 48 HA 0.14 0.07 0.51 -0.75 4.36 4.32 2jnzA8 GLN 48 HB2 -0.07 -0.06 0.00 -0.04 2.15 1.98 2jnzA8 GLN 48 HB3 0.05 0.02 0.09 -0.04 2.02 2.13 2jnzA8 GLN 48 HG2 -0.02 -0.01 -0.06 -0.04 2.40 2.27 2jnzA8 GLN 48 HG3 -0.08 0.01 0.03 -0.04 2.39 2.31 2jnzA8 GLN 48 HE21 0.03 0.36 -0.15 -0.04 6.97 7.17 2jnzA8 GLN 48 HE22 0.01 -0.07 -0.04 -0.04 7.69 7.56 2jnzA8 HIS 49 H -0.07 0.62 0.29 -0.55 8.41 8.71 2jnzA8 HIS 49 HA -0.17 -0.04 0.49 -0.75 4.63 4.16 2jnzA8 HIS 49 HB2 -0.37 0.16 -0.12 -0.04 3.26 2.89 2jnzA8 HIS 49 HB3 -0.21 -0.09 -0.23 -0.04 3.20 2.63 2jnzA8 HIS 49 HD2 -0.10 -0.02 -0.14 -0.04 6.97 6.66 2jnzA8 HIS 49 HE1 -0.06 -0.08 0.00 -0.04 7.75 7.57 2jnzA8 GLY 50 H -0.35 0.18 0.25 -0.55 8.43 7.97 2jnzA8 GLY 50 HA2 -0.19 -0.03 0.29 -0.51 4.01 3.57 2jnzA8 GLY 50 HA3 -0.11 0.19 0.79 -0.51 4.01 4.37 2jnzA8 SER 51 H -0.16 0.48 -0.05 -0.55 8.46 8.19 2jnzA8 SER 51 HA -0.06 0.19 0.90 -0.75 4.49 4.76 2jnzA8 SER 51 HB2 -0.07 0.07 -0.12 -0.04 3.95 3.78 2jnzA8 SER 51 HB3 -0.15 -0.02 0.03 -0.04 3.93 3.75 2jnzA8 GLU 52 H -0.03 0.18 0.11 -0.55 8.60 8.31 2jnzA8 GLU 52 HA 0.03 0.22 0.84 -0.75 4.29 4.62 2jnzA8 GLU 52 HB2 0.00 0.03 -0.06 -0.04 2.09 2.02 2jnzA8 GLU 52 HB3 0.02 0.01 0.04 -0.04 1.99 2.02 2jnzA8 GLU 52 HG2 0.09 -0.02 0.20 -0.04 2.34 2.57 2jnzA8 GLU 52 HG3 0.07 0.02 0.06 -0.04 2.34 2.45 2jnzA8 GLU 53 H -0.04 0.05 -0.17 -0.55 8.60 7.89 2jnzA8 GLU 53 HA 0.10 0.21 0.92 -0.75 4.29 4.76 2jnzA8 GLU 53 HB2 0.02 -0.02 0.01 -0.04 2.09 2.05 2jnzA8 GLU 53 HB3 -0.00 -0.04 0.18 -0.04 1.99 2.08 2jnzA8 GLU 53 HG2 0.04 0.16 -0.18 -0.04 2.34 2.32 2jnzA8 GLU 53 HG3 0.04 0.01 0.02 -0.04 2.34 2.37 2jnzA8 TRP 54 H 0.42 0.18 -0.11 -0.55 7.97 7.91 2jnzA8 TRP 54 HA -0.05 0.01 0.20 -0.75 4.62 4.02 2jnzA8 TRP 54 HB2 -0.03 0.00 0.00 -0.04 3.23 3.16 2jnzA8 TRP 54 HB3 -0.05 -0.01 -0.23 -0.04 3.23 2.90 2jnzA8 TRP 54 HD1 -0.03 0.06 -0.12 -0.04 7.22 7.08 2jnzA8 TRP 54 HE1 -0.03 0.03 -0.09 -0.04 10.20 10.07 2jnzA8 TRP 54 HE3 -0.07 -0.08 -0.48 -0.04 7.59 6.92 2jnzA8 TRP 54 HZ2 -0.02 0.00 -0.14 -0.04 7.44 7.25 2jnzA8 TRP 54 HZ3 -0.00 -0.04 -0.13 -0.04 7.13 6.92 2jnzA8 TRP 54 HH2 0.04 0.01 -0.42 -0.04 7.19 6.78 2jnzA8 GLU 55 H -0.00 0.51 0.21 -0.55 8.60 8.77 2jnzA8 GLU 55 HA 0.07 0.21 0.97 -0.75 4.29 4.78 2jnzA8 GLU 55 HB2 -0.05 0.07 0.23 -0.04 2.09 2.30 2jnzA8 GLU 55 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2jnzA8 GLU 55 HG2 0.02 0.05 0.05 -0.04 2.34 2.42 2jnzA8 GLU 55 HG3 -0.02 0.00 0.01 -0.04 2.34 2.29 2jnzA8 PRO 56 HA 0.08 0.08 0.58 -0.51 4.44 4.67 2jnzA8 PRO 56 HB2 0.10 0.10 0.00 -0.04 2.28 2.43 2jnzA8 PRO 56 HB3 0.07 -0.01 0.10 -0.04 2.02 2.13 2jnzA8 PRO 56 HG2 0.06 0.02 0.10 -0.04 2.03 2.17 2jnzA8 PRO 56 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 2jnzA8 PRO 56 HD2 0.05 0.10 0.29 -0.04 3.68 4.07 2jnzA8 PRO 56 HD3 0.07 0.18 0.18 -0.04 3.65 4.04 2jnzA8 LEU 57 H 0.14 0.51 0.40 -0.55 8.37 8.87 2jnzA8 LEU 57 HA 0.19 0.23 0.83 -0.75 4.35 4.85 2jnzA8 LEU 57 HB2 0.30 -0.02 0.03 -0.04 1.64 1.91 2jnzA8 LEU 57 HB3 0.65 -0.07 -0.14 -0.04 1.64 2.04 2jnzA8 LEU 57 HG 0.11 -0.05 -0.30 -0.04 1.64 1.35 2jnzA8 LEU 57 HD13 0.23 0.01 -0.45 -0.04 0.93 0.68 2jnzA8 LEU 57 HD23 0.09 0.04 -0.37 -0.04 0.89 0.60 2jnzA8 THR 58 H 0.16 0.74 0.37 -0.55 8.28 9.00 2jnzA8 THR 58 HA 0.03 0.14 0.89 -0.75 4.39 4.69 2jnzA8 THR 58 HB -0.02 -0.04 0.15 -0.04 4.32 4.37 2jnzA8 THR 58 HG23 -0.07 -0.00 -0.10 -0.04 1.22 1.01 2jnzA8 LYS 59 H -0.41 0.17 0.15 -0.55 8.42 7.78 2jnzA8 LYS 59 HA -1.45 0.13 0.48 -0.75 4.32 2.73 2jnzA8 LYS 59 HB2 -1.09 0.02 0.12 -0.04 1.87 0.87 2jnzA8 LYS 59 HB3 -0.46 -0.03 0.18 -0.04 1.79 1.43 2jnzA8 LYS 59 HG2 -0.52 0.02 -0.26 -0.04 1.46 0.66 2jnzA8 LYS 59 HG3 -1.38 0.00 -0.13 -0.04 1.46 -0.09 2jnzA8 LYS 59 HD2 -0.19 0.02 -0.04 -0.04 1.69 1.44 2jnzA8 LYS 59 HD3 -0.21 -0.03 -0.01 -0.04 1.68 1.39 2jnzA8 LYS 59 HE2 -0.09 -0.00 -0.10 -0.04 2.99 2.76 2jnzA8 LYS 59 HE3 0.07 0.01 -0.02 -0.04 2.99 3.00 2jnzA8 LYS 60 H -0.41 0.70 0.35 -0.55 8.42 8.51 2jnzA8 LYS 60 HA -0.16 0.15 0.93 -0.75 4.32 4.48 2jnzA8 LYS 60 HB2 -0.11 0.01 0.10 -0.04 1.87 1.83 2jnzA8 LYS 60 HB3 -0.08 -0.04 -0.00 -0.04 1.79 1.63 2jnzA8 LYS 60 HG2 -0.11 0.04 -0.31 -0.04 1.46 1.04 2jnzA8 LYS 60 HG3 -0.06 -0.03 -0.06 -0.04 1.46 1.27 2jnzA8 LYS 60 HD2 -0.07 -0.04 0.00 -0.04 1.69 1.54 2jnzA8 LYS 60 HD3 -0.11 0.15 -0.04 -0.04 1.68 1.64 2jnzA8 LYS 60 HE2 -0.05 0.01 -0.04 -0.04 2.99 2.86 2jnzA8 LYS 60 HE3 -0.05 -0.01 -0.07 -0.04 2.99 2.82 2jnzA8 GLY 61 H -0.13 0.22 0.05 -0.55 8.43 8.02 2jnzA8 GLY 61 HA2 -0.08 0.04 0.37 -0.51 4.01 3.84 2jnzA8 GLY 61 HA3 -0.07 0.01 0.46 -0.51 4.01 3.90 2jnzA8 ASN 62 H -0.07 0.21 0.34 -0.55 8.53 8.46 2jnzA8 ASN 62 HA -0.07 0.20 0.77 -0.75 4.76 4.91 2jnzA8 ASN 62 HB2 0.00 -0.01 0.18 -0.04 2.88 3.02 2jnzA8 ASN 62 HB3 -0.02 0.03 -0.05 -0.04 2.79 2.71 2jnzA8 ASN 62 HD21 -0.00 0.01 -0.02 -0.04 7.03 6.98 2jnzA8 ASN 62 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.65 2jnzA8 VAL 63 H -0.14 0.52 0.12 -0.55 8.24 8.19 2jnzA8 VAL 63 HA 0.09 0.09 0.98 -0.75 4.13 4.54 2jnzA8 VAL 63 HB 0.05 0.05 -0.12 -0.04 2.12 2.07 2jnzA8 VAL 63 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.76 2jnzA8 VAL 63 HG23 -0.04 -0.03 -0.03 -0.04 0.95 0.81 2jnzA8 TRP 64 H 0.28 0.60 0.32 -0.55 7.97 8.62 2jnzA8 TRP 64 HA 0.00 0.26 0.98 -0.75 4.62 5.11 2jnzA8 TRP 64 HB2 0.04 0.04 0.08 -0.04 3.23 3.36 2jnzA8 TRP 64 HB3 0.03 -0.01 -0.13 -0.04 3.23 3.08 2jnzA8 TRP 64 HD1 0.01 -0.08 -0.12 -0.04 7.22 6.99 2jnzA8 TRP 64 HE1 0.02 0.04 -0.16 -0.04 10.20 10.06 2jnzA8 TRP 64 HE3 -0.02 -0.09 -0.44 -0.04 7.59 7.00 2jnzA8 TRP 64 HZ2 -0.02 0.04 -0.24 -0.04 7.44 7.18 2jnzA8 TRP 64 HZ3 -0.04 0.23 0.07 -0.04 7.13 7.35 2jnzA8 TRP 64 HH2 -0.05 0.17 -0.08 -0.04 7.19 7.19 2jnzA8 GLU 65 H 0.09 0.52 0.31 -0.55 8.60 8.97 2jnzA8 GLU 65 HA 0.08 0.25 1.15 -0.75 4.29 5.01 2jnzA8 GLU 65 HB2 0.01 -0.01 0.10 -0.04 2.09 2.15 2jnzA8 GLU 65 HB3 0.02 0.03 0.01 -0.04 1.99 2.00 2jnzA8 GLU 65 HG2 0.02 -0.01 -0.15 -0.04 2.34 2.16 2jnzA8 GLU 65 HG3 -0.01 -0.03 -0.26 -0.04 2.34 2.01 2jnzA8 VAL 66 H 0.03 0.65 0.35 -0.55 8.24 8.72 2jnzA8 VAL 66 HA 0.05 0.15 0.90 -0.75 4.13 4.48 2jnzA8 VAL 66 HB 0.08 0.03 -0.17 -0.04 2.12 2.02 2jnzA8 VAL 66 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 2jnzA8 VAL 66 HG23 -0.02 0.00 -0.20 -0.04 0.95 0.69 2jnzA8 LYS 67 H 0.01 0.23 0.18 -0.55 8.42 8.29 2jnzA8 LYS 67 HA -0.02 0.17 1.13 -0.75 4.32 4.85 2jnzA8 LYS 67 HB2 0.00 -0.03 0.11 -0.04 1.87 1.91 2jnzA8 LYS 67 HB3 -0.00 0.09 0.02 -0.04 1.79 1.86 2jnzA8 LYS 67 HG2 -0.00 0.02 -0.10 -0.04 1.46 1.34 2jnzA8 LYS 67 HG3 0.01 -0.11 -0.33 -0.04 1.46 0.99 2jnzA8 LYS 67 HD2 0.00 -0.01 -0.04 -0.04 1.69 1.60 2jnzA8 LYS 67 HD3 0.00 0.03 -0.06 -0.04 1.68 1.61 2jnzA8 LYS 67 HE2 0.00 0.01 -0.09 -0.04 2.99 2.87 2jnzA8 LYS 67 HE3 0.00 -0.02 -0.12 -0.04 2.99 2.81 2jnzA8 SER 68 H -0.02 0.59 0.17 -0.55 8.46 8.66 2jnzA8 SER 68 HA -0.01 0.08 0.96 -0.75 4.49 4.76 2jnzA8 SER 68 HB2 -0.04 -0.06 -0.10 -0.04 3.95 3.70 2jnzA8 SER 68 HB3 -0.02 0.17 0.09 -0.04 3.93 4.13 2jnzA8 SER 69 H -0.00 0.14 0.13 -0.55 8.46 8.18 2jnzA8 SER 69 HA 0.00 0.01 0.34 -0.75 4.49 4.10 2jnzA8 SER 69 HB2 0.00 -0.05 0.12 -0.04 3.95 3.98 2jnzA8 SER 69 HB3 0.00 0.00 0.04 -0.04 3.93 3.94 2jnzA8 LYS 70 H 0.00 -0.10 -0.45 -0.55 8.42 7.32 2jnzA8 LYS 70 HA 0.01 0.12 0.71 -0.75 4.32 4.40 2jnzA8 LYS 70 HB2 0.01 0.11 0.07 -0.04 1.87 2.01 2jnzA8 LYS 70 HB3 0.00 -0.07 0.03 -0.04 1.79 1.71 2jnzA8 LYS 70 HG2 -0.00 -0.13 -0.00 -0.04 1.46 1.28 2jnzA8 LYS 70 HG3 0.00 0.05 -0.16 -0.04 1.46 1.32 2jnzA8 LYS 70 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 2jnzA8 LYS 70 HD3 -0.00 0.07 -0.04 -0.04 1.68 1.67 2jnzA8 LYS 70 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 2jnzA8 LYS 70 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.94 2jnzA8 PRO 71 HA 0.04 0.25 0.50 -0.51 4.44 4.72 2jnzA8 PRO 71 HB2 0.06 0.09 -0.01 -0.04 2.28 2.37 2jnzA8 PRO 71 HB3 0.04 -0.02 0.11 -0.04 2.02 2.11 2jnzA8 PRO 71 HG2 0.03 0.01 0.05 -0.04 2.03 2.08 2jnzA8 PRO 71 HG3 0.02 0.00 0.07 -0.04 2.03 2.09 2jnzA8 PRO 71 HD2 0.02 0.03 0.21 -0.04 3.68 3.89 2jnzA8 PRO 71 HD3 0.02 0.13 0.19 -0.04 3.65 3.94 2jnzA8 LEU 72 H 0.09 0.43 0.30 -0.55 8.37 8.65 2jnzA8 LEU 72 HA 0.18 0.02 0.55 -0.75 4.35 4.33 2jnzA8 LEU 72 HB2 0.21 0.02 0.06 -0.04 1.64 1.88 2jnzA8 LEU 72 HB3 0.03 -0.07 -0.05 -0.04 1.64 1.51 2jnzA8 LEU 72 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 2jnzA8 LEU 72 HD13 -0.09 -0.05 -0.25 -0.04 0.93 0.50 2jnzA8 LEU 72 HD23 -0.18 -0.03 -0.15 -0.04 0.89 0.49 2jnzA8 VAL 73 H 0.32 0.08 0.15 -0.55 8.24 8.25 2jnzA8 VAL 73 HA -0.01 0.15 0.94 -0.75 4.13 4.46 2jnzA8 VAL 73 HB -0.00 0.02 0.15 -0.04 2.12 2.25 2jnzA8 VAL 73 HG13 -0.03 0.01 -0.02 -0.04 0.97 0.88 2jnzA8 VAL 73 HG23 0.03 0.04 -0.19 -0.04 0.95 0.78 2jnzA8 GLY 74 H -0.34 0.13 0.14 -0.55 8.43 7.81 2jnzA8 GLY 74 HA2 -1.41 0.13 0.32 -0.51 4.01 2.53 2jnzA8 GLY 74 HA3 -0.75 -0.02 0.16 -0.51 4.01 2.88 2jnzA8 PRO 75 HA -0.37 0.15 0.44 -0.51 4.44 4.16 2jnzA8 PRO 75 HB2 -0.10 -0.03 -0.04 -0.04 2.28 2.07 2jnzA8 PRO 75 HB3 -0.18 0.02 0.01 -0.04 2.02 1.82 2jnzA8 PRO 75 HG2 -0.31 0.00 0.08 -0.04 2.03 1.76 2jnzA8 PRO 75 HG3 -0.27 0.05 0.08 -0.04 2.03 1.85 2jnzA8 PRO 75 HD2 -2.49 0.13 0.32 -0.04 3.68 1.61 2jnzA8 PRO 75 HD3 -0.59 0.05 0.22 -0.04 3.65 3.30 2jnzA8 PHE 76 H -0.07 0.67 0.26 -0.55 8.34 8.64 2jnzA8 PHE 76 HA -0.16 0.23 0.77 -0.75 4.62 4.70 2jnzA8 PHE 76 HB2 0.19 -0.06 0.03 -0.04 3.15 3.26 2jnzA8 PHE 76 HB3 -0.48 0.05 -0.03 -0.04 3.06 2.56 2jnzA8 PHE 76 HD2 -0.08 0.04 -0.10 -0.04 7.28 7.11 2jnzA8 PHE 76 HE2 0.04 -0.07 -0.17 -0.04 7.38 7.14 2jnzA8 PHE 76 HZ 0.06 0.11 -0.43 -0.04 7.32 7.02 2jnzA8 ASN 77 H -0.38 0.67 0.33 -0.55 8.53 8.60 2jnzA8 ASN 77 HA 0.07 0.09 1.05 -0.75 4.76 5.21 2jnzA8 ASN 77 HB2 -0.90 -0.08 0.10 -0.04 2.88 1.97 2jnzA8 ASN 77 HB3 0.10 0.02 0.08 -0.04 2.79 2.95 2jnzA8 ASN 77 HD21 0.03 0.08 -0.09 -0.04 7.03 7.01 2jnzA8 ASN 77 HD22 0.07 -0.16 0.02 -0.04 7.74 7.64 2jnzA8 PHE 78 H 0.45 0.60 0.33 -0.55 8.34 9.17 2jnzA8 PHE 78 HA 0.36 0.40 1.15 -0.75 4.62 5.77 2jnzA8 PHE 78 HB2 0.23 -0.04 0.04 -0.04 3.15 3.34 2jnzA8 PHE 78 HB3 0.58 0.03 -0.05 -0.04 3.06 3.58 2jnzA8 PHE 78 HD2 0.02 -0.01 -0.23 -0.04 7.28 7.02 2jnzA8 PHE 78 HE2 -0.02 -0.02 -0.22 -0.04 7.38 7.08 2jnzA8 PHE 78 HZ -0.23 0.01 -0.19 -0.04 7.32 6.86 2jnzA8 ARG 79 H 0.60 0.57 0.36 -0.55 8.46 9.44 2jnzA8 ARG 79 HA 0.35 0.17 1.22 -0.75 4.34 5.32 2jnzA8 ARG 79 HB2 -0.58 -0.03 -0.04 -0.04 1.90 1.20 2jnzA8 ARG 79 HB3 -0.29 -0.06 0.07 -0.04 1.80 1.47 2jnzA8 ARG 79 HG2 -0.14 -0.02 -0.36 -0.04 1.67 1.11 2jnzA8 ARG 79 HG3 -0.14 0.13 -0.05 -0.04 1.67 1.56 2jnzA8 ARG 79 HD2 -0.57 -0.02 -0.12 -0.04 3.22 2.47 2jnzA8 ARG 79 HD3 -0.47 -0.03 -0.14 -0.04 3.22 2.53 2jnzA8 PHE 80 H 0.31 1.17 0.50 -0.55 8.34 9.76 2jnzA8 PHE 80 HA -0.13 0.31 1.16 -0.75 4.62 5.20 2jnzA8 PHE 80 HB2 0.17 -0.00 0.05 -0.04 3.15 3.33 2jnzA8 PHE 80 HB3 -0.29 -0.03 -0.07 -0.04 3.06 2.62 2jnzA8 PHE 80 HD2 -0.01 -0.09 -0.41 -0.04 7.28 6.74 2jnzA8 PHE 80 HE2 0.08 -0.02 -0.22 -0.04 7.38 7.18 2jnzA8 PHE 80 HZ -0.13 0.01 -0.18 -0.04 7.32 6.98 2jnzA8 MET 81 H -0.16 0.62 0.37 -0.55 8.47 8.74 2jnzA8 MET 81 HA -0.03 0.25 0.94 -0.75 4.52 4.92 2jnzA8 MET 81 HB2 -0.07 0.02 -0.15 -0.04 2.15 1.90 2jnzA8 MET 81 HB3 -0.08 -0.08 0.10 -0.04 2.03 1.93 2jnzA8 MET 81 HG2 -0.02 0.02 -0.40 -0.04 2.63 2.19 2jnzA8 MET 81 HG3 -0.03 -0.03 -0.31 -0.04 2.56 2.16 2jnzA8 MET 81 HE3 -0.03 0.01 -0.12 -0.04 2.10 1.92 2jnzA8 SER 82 H -0.01 1.11 0.23 -0.55 8.46 9.25 2jnzA8 SER 82 HA -0.02 0.19 0.76 -0.75 4.49 4.66 2jnzA8 SER 82 HB2 0.15 -0.04 0.11 -0.04 3.95 4.13 2jnzA8 SER 82 HB3 0.11 0.18 0.12 -0.04 3.93 4.30 2jnzA8 LYS 83 H 0.06 0.78 0.20 -0.55 8.42 8.91 2jnzA8 LYS 83 HA 0.04 0.07 0.32 -0.75 4.32 4.00 2jnzA8 LYS 83 HB2 0.06 -0.10 0.09 -0.04 1.87 1.88 2jnzA8 LYS 83 HB3 0.04 0.05 0.01 -0.04 1.79 1.85 2jnzA8 LYS 83 HG2 0.07 -0.01 -0.01 -0.04 1.46 1.47 2jnzA8 LYS 83 HG3 0.08 0.04 -0.37 -0.04 1.46 1.17 2jnzA8 LYS 83 HD2 0.07 -0.03 -0.03 -0.04 1.69 1.65 2jnzA8 LYS 83 HD3 0.05 -0.02 -0.00 -0.04 1.68 1.67 2jnzA8 LYS 83 HE2 0.09 0.21 0.09 -0.04 2.99 3.34 2jnzA8 LYS 83 HE3 0.07 -0.03 0.02 -0.04 2.99 3.01 2jnzA8 GLY 84 H 0.06 -0.01 -0.28 -0.55 8.43 7.65 2jnzA8 GLY 84 HA2 0.03 0.10 0.34 -0.51 4.01 3.97 2jnzA8 GLY 84 HA3 0.04 -0.02 0.24 -0.51 4.01 3.76 2jnzA8 GLY 85 H 0.02 0.77 -0.80 -0.55 8.43 7.87 2jnzA8 GLY 85 HA2 0.00 -0.01 0.20 -0.51 4.01 3.70 2jnzA8 GLY 85 HA3 0.01 0.14 0.72 -0.51 4.01 4.37 2jnzA8 MET 86 H 0.03 0.09 0.03 -0.55 8.47 8.07 2jnzA8 MET 86 HA 0.01 0.24 0.87 -0.75 4.52 4.89 2jnzA8 MET 86 HB2 0.09 -0.13 0.13 -0.04 2.15 2.19 2jnzA8 MET 86 HB3 0.06 0.10 -0.02 -0.04 2.03 2.13 2jnzA8 MET 86 HG2 0.04 -0.08 -0.41 -0.04 2.63 2.14 2jnzA8 MET 86 HG3 0.07 -0.04 -0.11 -0.04 2.56 2.44 2jnzA8 MET 86 HE3 0.03 -0.00 -0.07 -0.04 2.10 2.02 2jnzA8 ARG 87 H -0.01 0.24 0.14 -0.55 8.46 8.27 2jnzA8 ARG 87 HA -0.02 0.24 1.06 -0.75 4.34 4.87 2jnzA8 ARG 87 HB2 -0.06 -0.01 0.07 -0.04 1.90 1.85 2jnzA8 ARG 87 HB3 -0.09 0.01 -0.02 -0.04 1.80 1.66 2jnzA8 ARG 87 HG2 -0.06 -0.04 -0.13 -0.04 1.67 1.41 2jnzA8 ARG 87 HG3 -0.04 0.03 -0.13 -0.04 1.67 1.49 2jnzA8 ARG 87 HD2 -0.10 -0.01 -0.08 -0.04 3.22 2.99 2jnzA8 ARG 87 HD3 -0.06 0.01 -0.08 -0.04 3.22 3.05 2jnzA8 ASN 88 H 0.02 1.17 0.52 -0.55 8.53 9.69 2jnzA8 ASN 88 HA -0.13 0.14 0.85 -0.75 4.76 4.87 2jnzA8 ASN 88 HB2 0.17 -0.06 0.01 -0.04 2.88 2.97 2jnzA8 ASN 88 HB3 -0.27 0.03 -0.03 -0.04 2.79 2.49 2jnzA8 ASN 88 HD21 -0.05 -0.01 0.10 -0.04 7.03 7.03 2jnzA8 ASN 88 HD22 0.04 -0.04 -0.11 -0.04 7.74 7.59 2jnzA8 VAL 89 H -0.34 0.22 0.17 -0.55 8.24 7.74 2jnzA8 VAL 89 HA -0.02 0.16 1.15 -0.75 4.13 4.66 2jnzA8 VAL 89 HB -0.12 -0.00 0.04 -0.04 2.12 2.00 2jnzA8 VAL 89 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.81 2jnzA8 VAL 89 HG23 -0.19 0.03 -0.24 -0.04 0.95 0.51 2jnzA8 PHE 90 H 0.36 0.75 0.34 -0.55 8.34 9.24 2jnzA8 PHE 90 HA 0.12 0.11 0.99 -0.75 4.62 5.08 2jnzA8 PHE 90 HB2 0.19 0.02 0.15 -0.04 3.15 3.47 2jnzA8 PHE 90 HB3 0.08 -0.02 0.01 -0.04 3.06 3.10 2jnzA8 PHE 90 HD2 0.18 0.00 -0.09 -0.04 7.28 7.33 2jnzA8 PHE 90 HE2 -0.03 0.06 -0.13 -0.04 7.38 7.24 2jnzA8 PHE 90 HZ 0.05 0.00 -0.14 -0.04 7.32 7.18 2jnzA8 ASP 91 H 0.18 0.15 0.12 -0.55 8.40 8.30 2jnzA8 ASP 91 HA 0.19 0.10 0.82 -0.75 4.63 4.99 2jnzA8 ASP 91 HB2 0.13 0.01 -0.01 -0.04 2.71 2.80 2jnzA8 ASP 91 HB3 0.10 0.02 0.03 -0.04 2.70 2.81 2jnzA8 GLU 92 H 0.11 0.16 0.03 -0.55 8.60 8.35 2jnzA8 GLU 92 HA 0.04 0.01 0.21 -0.75 4.29 3.79 2jnzA8 GLU 92 HB2 0.06 0.12 0.09 -0.04 2.09 2.32 2jnzA8 GLU 92 HB3 0.01 -0.01 0.09 -0.04 1.99 2.04 2jnzA8 GLU 92 HG2 0.07 0.05 -0.04 -0.04 2.34 2.37 2jnzA8 GLU 92 HG3 0.08 -0.16 -0.38 -0.04 2.34 1.85 2jnzA8 VAL 93 H 0.18 0.39 -0.06 -0.55 8.24 8.20 2jnzA8 VAL 93 HA 0.01 0.07 0.47 -0.75 4.13 3.92 2jnzA8 VAL 93 HB 0.11 -0.01 -0.08 -0.04 2.12 2.10 2jnzA8 VAL 93 HG13 -0.91 -0.01 -0.29 -0.04 0.97 -0.28 2jnzA8 VAL 93 HG23 0.13 -0.00 -0.21 -0.04 0.95 0.83 2jnzA8 ILE 94 H 0.16 0.11 -0.06 -0.55 8.25 7.91 2jnzA8 ILE 94 HA -0.11 0.28 0.74 -0.75 4.18 4.34 2jnzA8 ILE 94 HB 0.25 -0.12 -0.05 -0.04 1.89 1.93 2jnzA8 ILE 94 HG12 -0.27 0.11 -0.09 -0.04 1.49 1.20 2jnzA8 ILE 94 HG13 -0.29 -0.06 -0.63 -0.04 1.21 0.18 2jnzA8 ILE 94 HG23 -0.07 0.02 -0.19 -0.04 0.93 0.65 2jnzA8 ILE 94 HD13 -0.20 -0.02 -0.19 -0.04 0.88 0.42 2jnzA8 PRO 95 HA -0.13 -0.00 0.41 -0.51 4.44 4.21 2jnzA8 PRO 95 HB2 -0.04 -0.09 -0.00 -0.04 2.28 2.11 2jnzA8 PRO 95 HB3 -0.04 0.06 0.07 -0.04 2.02 2.07 2jnzA8 PRO 95 HG2 -0.04 0.20 -0.08 -0.04 2.03 2.07 2jnzA8 PRO 95 HG3 0.04 0.07 0.04 -0.04 2.03 2.14 2jnzA8 PRO 95 HD2 -0.33 0.13 0.13 -0.04 3.68 3.57 2jnzA8 PRO 95 HD3 -0.00 0.22 0.03 -0.04 3.65 3.85 2jnzA8 THR 96 H -0.17 0.16 0.05 -0.55 8.28 7.77 2jnzA8 THR 96 HA -0.05 0.04 0.35 -0.75 4.39 3.98 2jnzA8 THR 96 HB -0.07 0.02 0.04 -0.04 4.32 4.27 2jnzA8 THR 96 HG23 -0.02 0.01 0.08 -0.04 1.22 1.25 2jnzA8 ALA 97 H -0.03 -0.01 -0.35 -0.55 8.40 7.47 2jnzA8 ALA 97 HA -0.18 0.15 0.68 -0.75 4.34 4.23 2jnzA8 ALA 97 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.36 2jnzA8 PHE 98 H -0.69 0.26 0.09 -0.55 8.34 7.45 2jnzA8 PHE 98 HA -0.13 0.16 0.80 -0.75 4.62 4.69 2jnzA8 PHE 98 HB2 -0.10 -0.03 -0.08 -0.04 3.15 2.89 2jnzA8 PHE 98 HB3 -0.15 0.09 -0.12 -0.04 3.06 2.84 2jnzA8 PHE 98 HD2 0.09 0.05 -0.19 -0.04 7.28 7.19 2jnzA8 PHE 98 HE2 0.07 -0.00 -0.00 -0.04 7.38 7.40 2jnzA8 PHE 98 HZ 0.02 0.05 -0.07 -0.04 7.32 7.28 2jnzA8 SER 99 H 0.38 0.22 0.11 -0.55 8.46 8.62 2jnzA8 SER 99 HA 0.07 0.15 0.94 -0.75 4.49 4.90 2jnzA8 SER 99 HB2 0.08 0.06 -0.01 -0.04 3.95 4.03 2jnzA8 SER 99 HB3 0.08 0.01 -0.08 -0.04 3.93 3.90 2jnzA8 ILE 100 H 0.15 0.15 0.10 -0.55 8.25 8.09 2jnzA8 ILE 100 HA 0.18 0.02 0.42 -0.75 4.18 4.05 2jnzA8 ILE 100 HB 0.09 0.01 0.08 -0.04 1.89 2.02 2jnzA8 ILE 100 HG12 0.14 0.03 -0.18 -0.04 1.49 1.44 2jnzA8 ILE 100 HG13 0.26 -0.00 -0.03 -0.04 1.21 1.39 2jnzA8 ILE 100 HG23 0.08 -0.00 -0.25 -0.04 0.93 0.71 2jnzA8 ILE 100 HD13 0.12 -0.01 0.04 -0.04 0.88 1.00 2jnzA8 GLY 101 H 0.10 0.33 0.26 -0.55 8.43 8.57 2jnzA8 GLY 101 HA2 0.04 -0.02 0.35 -0.51 4.01 3.87 2jnzA8 GLY 101 HA3 0.04 0.16 0.79 -0.51 4.01 4.49 2jnzA8 LYS 102 H 0.10 0.24 0.03 -0.55 8.42 8.24 2jnzA8 LYS 102 HA -0.06 0.14 1.01 -0.75 4.32 4.65 2jnzA8 LYS 102 HB2 -0.00 -0.03 -0.07 -0.04 1.87 1.73 2jnzA8 LYS 102 HB3 -0.06 0.04 0.13 -0.04 1.79 1.87 2jnzA8 LYS 102 HG2 -0.44 0.19 0.09 -0.04 1.46 1.26 2jnzA8 LYS 102 HG3 -0.14 -0.05 0.12 -0.04 1.46 1.35 2jnzA8 LYS 102 HD2 -0.03 -0.04 0.02 -0.04 1.69 1.59 2jnzA8 LYS 102 HD3 -0.27 0.02 0.05 -0.04 1.68 1.44 2jnzA8 LYS 102 HE2 -0.05 -0.03 0.03 -0.04 2.99 2.90 2jnzA8 LYS 102 HE3 -0.19 0.03 0.04 -0.04 2.99 2.83 2jnzA8 THR 103 H -0.15 0.07 0.18 -0.55 8.28 7.83 2jnzA8 THR 103 HA -0.00 0.11 0.67 -0.75 4.39 4.41 2jnzA8 THR 103 HB -0.11 -0.02 0.05 -0.04 4.32 4.21 2jnzA8 THR 103 HG23 -0.01 0.04 -0.02 -0.04 1.22 1.20 2jnzA8 TYR 104 H 0.10 0.37 0.29 -0.55 8.29 8.50 2jnzA8 TYR 104 HA 0.03 0.07 0.68 -0.75 4.56 4.59 2jnzA8 TYR 104 HB2 0.04 -0.09 -0.09 -0.04 3.06 2.89 2jnzA8 TYR 104 HB3 -0.03 0.11 0.05 -0.04 2.98 3.07 2jnzA8 TYR 104 HD2 0.05 -0.02 -0.03 -0.04 7.15 7.10 2jnzA8 TYR 104 HE2 0.08 -0.03 0.08 -0.04 6.85 6.94 2jnzA8 LYS 105 H 0.06 0.12 0.15 -0.55 8.42 8.19 2jnzA8 LYS 105 HA 0.14 0.07 0.86 -0.75 4.32 4.64 2jnzA8 LYS 105 HB2 0.00 0.18 0.13 -0.04 1.87 2.14 2jnzA8 LYS 105 HB3 0.01 -0.06 0.20 -0.04 1.79 1.90 2jnzA8 LYS 105 HG2 -0.00 -0.11 0.09 -0.04 1.46 1.40 2jnzA8 LYS 105 HG3 0.02 0.01 0.09 -0.04 1.46 1.54 2jnzA8 LYS 105 HD2 0.01 0.08 -0.03 -0.04 1.69 1.71 2jnzA8 LYS 105 HD3 -0.01 0.03 0.03 -0.04 1.68 1.69 2jnzA8 LYS 105 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.92 2jnzA8 LYS 105 HE3 -0.02 -0.06 0.01 -0.04 2.99 2.88 2jnzA8 PRO 106 HA 0.01 0.10 0.44 -0.51 4.44 4.47 2jnzA8 PRO 106 HB2 0.29 -0.14 -0.02 -0.04 2.28 2.37 2jnzA8 PRO 106 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.96 2jnzA8 PRO 106 HG2 -0.09 0.16 0.05 -0.04 2.03 2.11 2jnzA8 PRO 106 HG3 -1.05 -0.02 0.01 -0.04 2.03 0.94 2jnzA8 PRO 106 HD2 -0.07 0.22 0.28 -0.04 3.68 4.07 2jnzA8 PRO 106 HD3 -0.06 0.08 0.12 -0.04 3.65 3.75 2jnzA8 GLU 107 H 0.09 0.24 0.16 -0.55 8.60 8.54 2jnzA8 GLU 107 HA 0.06 0.09 0.41 -0.75 4.29 4.09 2jnzA8 GLU 107 HB2 0.08 -0.07 0.13 -0.04 2.09 2.19 2jnzA8 GLU 107 HB3 0.05 -0.02 0.06 -0.04 1.99 2.04 2jnzA8 GLU 107 HG2 0.05 0.01 0.09 -0.04 2.34 2.44 2jnzA8 GLU 107 HG3 0.06 0.18 0.18 -0.04 2.34 2.72 2jnzA8 GLU 108 H 0.16 -0.03 -0.24 -0.55 8.60 7.94 2jnzA8 GLU 108 HA 0.09 0.26 0.63 -0.75 4.29 4.53 2jnzA8 GLU 108 HB2 0.07 0.01 -0.19 -0.04 2.09 1.93 2jnzA8 GLU 108 HB3 0.09 -0.02 0.05 -0.04 1.99 2.06 2jnzA8 GLU 108 HG2 0.06 -0.01 0.06 -0.04 2.34 2.42 2jnzA8 GLU 108 HG3 0.05 0.06 0.06 -0.04 2.34 2.47