============================================================================= 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 -18.304 2.922 -15.406 -99.200 -91.000 HIS 5 0.900 -25.123 3.856 -20.606 -99.200 -91.000 HIS 6 0.900 -23.739 10.062 -18.200 -99.200 -91.000 HIS 7 0.900 -16.457 8.920 -21.225 -99.200 -91.000 HIS 8 0.900 -18.509 8.671 -13.277 -99.200 -91.000 HIS 9 0.900 -9.473 12.729 -15.797 -99.200 -91.000 PHE 17 1.000 -2.464 28.632 -10.285 -99.200 -91.000 TYR 34 0.840 -10.120 23.711 -8.363 -99.200 -91.000 HIS 49 0.900 8.977 35.679 -0.596 -99.200 -91.000 TRP 54 1.040 -3.132 34.420 1.677 -99.200 -91.000 TRP6 54 1.020 -2.538 33.141 -0.260 -99.200 -91.000 TRP 64 1.040 -9.439 33.044 -11.802 -99.200 -91.000 TRP6 64 1.020 -10.895 33.454 -9.942 -99.200 -91.000 PHE 76 1.000 4.547 37.245 -7.810 -99.200 -91.000 PHE 78 1.000 -0.890 33.231 -7.742 -99.200 -91.000 PHE 80 1.000 -6.531 28.714 -7.515 -99.200 -91.000 PHE 90 1.000 -2.965 24.883 -4.931 -99.200 -91.000 PHE 98 1.000 5.722 37.565 -14.494 -99.200 -91.000 TYR 104 0.840 5.473 29.399 -14.684 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jnzA4 ARG 1 HA 0.00 0.02 0.15 -0.75 4.34 3.76 2jnzA4 ARG 1 HB2 0.02 -0.07 0.03 -0.04 1.90 1.85 2jnzA4 ARG 1 HB3 0.00 0.03 0.12 -0.04 1.80 1.91 2jnzA4 ARG 1 HG2 -0.01 0.02 0.05 -0.04 1.67 1.69 2jnzA4 ARG 1 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 2jnzA4 ARG 1 HD2 0.02 -0.01 0.02 -0.04 3.22 3.21 2jnzA4 ARG 1 HD3 0.00 0.01 0.03 -0.04 3.22 3.22 2jnzA4 GLY 2 H 0.16 0.31 0.09 -0.55 8.43 8.44 2jnzA4 GLY 2 HA2 0.01 0.07 0.30 -0.51 4.01 3.88 2jnzA4 GLY 2 HA3 -0.01 0.14 0.66 -0.51 4.01 4.29 2jnzA4 SER 3 H -0.02 0.10 -0.38 -0.55 8.46 7.62 2jnzA4 SER 3 HA -0.19 0.06 0.36 -0.75 4.49 3.97 2jnzA4 SER 3 HB2 -0.21 -0.02 0.03 -0.04 3.95 3.71 2jnzA4 SER 3 HB3 -0.40 -0.02 0.04 -0.04 3.93 3.51 2jnzA4 HIS 4 H -0.00 0.08 -0.23 -0.55 8.41 7.71 2jnzA4 HIS 4 HA -0.01 0.17 0.88 -0.75 4.63 4.91 2jnzA4 HIS 4 HB2 0.14 0.18 0.04 -0.04 3.26 3.58 2jnzA4 HIS 4 HB3 0.14 -0.12 0.04 -0.04 3.20 3.22 2jnzA4 HIS 4 HD2 0.04 -0.00 0.01 -0.04 6.97 6.97 2jnzA4 HIS 4 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.66 2jnzA4 HIS 5 H 0.15 0.11 0.12 -0.55 8.41 8.25 2jnzA4 HIS 5 HA -0.15 0.08 0.37 -0.75 4.63 4.18 2jnzA4 HIS 5 HB2 -0.32 -0.06 0.12 -0.04 3.26 2.96 2jnzA4 HIS 5 HB3 -0.42 0.01 0.03 -0.04 3.20 2.78 2jnzA4 HIS 5 HD2 -0.01 -0.02 0.08 -0.04 6.97 6.98 2jnzA4 HIS 5 HE1 -0.04 -0.00 0.01 -0.04 7.75 7.67 2jnzA4 HIS 6 H 0.03 -0.05 -0.23 -0.55 8.41 7.62 2jnzA4 HIS 6 HA -0.24 0.22 0.80 -0.75 4.63 4.65 2jnzA4 HIS 6 HB2 -0.09 -0.03 -0.05 -0.04 3.26 3.06 2jnzA4 HIS 6 HB3 -0.18 -0.00 0.10 -0.04 3.20 3.07 2jnzA4 HIS 6 HD2 -0.06 0.06 -0.03 -0.04 6.97 6.89 2jnzA4 HIS 6 HE1 -0.02 0.00 -0.03 -0.04 7.75 7.66 2jnzA4 HIS 7 H -0.04 0.17 0.12 -0.55 8.41 8.12 2jnzA4 HIS 7 HA 0.13 0.18 0.91 -0.75 4.63 5.09 2jnzA4 HIS 7 HB2 0.02 -0.02 0.10 -0.04 3.26 3.32 2jnzA4 HIS 7 HB3 0.05 0.01 -0.05 -0.04 3.20 3.17 2jnzA4 HIS 7 HD2 0.03 -0.02 -0.02 -0.04 6.97 6.91 2jnzA4 HIS 7 HE1 0.02 -0.07 -0.03 -0.04 7.75 7.63 2jnzA4 HIS 8 H 0.32 0.20 0.05 -0.55 8.41 8.43 2jnzA4 HIS 8 HA 0.08 0.20 0.89 -0.75 4.63 5.04 2jnzA4 HIS 8 HB2 0.03 -0.01 0.16 -0.04 3.26 3.40 2jnzA4 HIS 8 HB3 0.01 0.02 -0.01 -0.04 3.20 3.18 2jnzA4 HIS 8 HD2 -0.02 0.04 -0.20 -0.04 6.97 6.75 2jnzA4 HIS 8 HE1 -0.01 0.01 -0.07 -0.04 7.75 7.63 2jnzA4 HIS 9 H 0.13 0.31 0.08 -0.55 8.41 8.39 2jnzA4 HIS 9 HA 0.04 0.12 0.88 -0.75 4.63 4.93 2jnzA4 HIS 9 HB2 0.03 0.02 -0.18 -0.04 3.26 3.09 2jnzA4 HIS 9 HB3 0.02 0.04 -0.03 -0.04 3.20 3.19 2jnzA4 HIS 9 HD2 -0.02 0.03 -0.18 -0.04 6.97 6.76 2jnzA4 HIS 9 HE1 -0.01 0.02 -0.00 -0.04 7.75 7.71 2jnzA4 GLY 10 H -0.83 0.06 0.11 -0.55 8.43 7.23 2jnzA4 GLY 10 HA2 -0.31 0.00 0.12 -0.51 4.01 3.31 2jnzA4 GLY 10 HA3 -0.13 0.26 0.67 -0.51 4.01 4.31 2jnzA4 SER 11 H -0.21 -0.08 0.01 -0.55 8.46 7.64 2jnzA4 SER 11 HA -0.04 0.05 0.30 -0.75 4.49 4.03 2jnzA4 SER 11 HB2 -0.08 -0.12 0.13 -0.04 3.95 3.84 2jnzA4 SER 11 HB3 -0.04 0.05 0.03 -0.04 3.93 3.92 2jnzA4 ALA 12 H -0.10 -0.07 -0.18 -0.55 8.40 7.51 2jnzA4 ALA 12 HA -0.04 0.13 0.53 -0.75 4.34 4.21 2jnzA4 ALA 12 HB3 -0.05 0.01 0.08 -0.04 1.41 1.40 2jnzA4 VAL 13 H -0.05 0.12 0.10 -0.55 8.24 7.86 2jnzA4 VAL 13 HA -0.19 0.48 1.13 -0.75 4.13 4.80 2jnzA4 VAL 13 HB -0.01 -0.05 0.10 -0.04 2.12 2.11 2jnzA4 VAL 13 HG13 -0.25 0.00 -0.21 -0.04 0.97 0.47 2jnzA4 VAL 13 HG23 0.01 0.01 -0.21 -0.04 0.95 0.72 2jnzA4 GLN 14 H -0.25 0.80 0.28 -0.55 8.47 8.75 2jnzA4 GLN 14 HA -0.13 0.17 0.94 -0.75 4.36 4.58 2jnzA4 GLN 14 HB2 -0.11 -0.03 0.11 -0.04 2.15 2.09 2jnzA4 GLN 14 HB3 -0.08 0.02 -0.05 -0.04 2.02 1.87 2jnzA4 GLN 14 HG2 -0.07 0.07 -0.10 -0.04 2.40 2.25 2jnzA4 GLN 14 HG3 -0.11 -0.07 -0.36 -0.04 2.39 1.82 2jnzA4 GLN 14 HE21 -0.04 -0.00 -0.09 -0.04 6.97 6.80 2jnzA4 GLN 14 HE22 0.07 -0.01 -0.06 -0.04 7.69 7.65 2jnzA4 VAL 15 H -0.17 0.25 0.18 -0.55 8.24 7.95 2jnzA4 VAL 15 HA -0.17 0.48 1.17 -0.75 4.13 4.85 2jnzA4 VAL 15 HB -0.06 -0.07 -0.17 -0.04 2.12 1.78 2jnzA4 VAL 15 HG13 -0.39 -0.01 -0.00 -0.04 0.97 0.53 2jnzA4 VAL 15 HG23 -0.50 0.00 -0.14 -0.04 0.95 0.27 2jnzA4 THR 16 H -0.25 0.63 0.37 -0.55 8.28 8.48 2jnzA4 THR 16 HA 0.05 0.13 0.79 -0.75 4.39 4.61 2jnzA4 THR 16 HB -0.01 -0.03 -0.01 -0.04 4.32 4.23 2jnzA4 THR 16 HG23 -0.06 0.09 -0.34 -0.04 1.22 0.87 2jnzA4 PHE 17 H 0.33 0.20 -0.09 -0.55 8.34 8.23 2jnzA4 PHE 17 HA 0.01 0.31 1.11 -0.75 4.62 5.29 2jnzA4 PHE 17 HB2 -0.01 0.25 0.15 -0.04 3.15 3.50 2jnzA4 PHE 17 HB3 -0.11 -0.06 -0.05 -0.04 3.06 2.80 2jnzA4 PHE 17 HD2 -0.20 0.03 -0.06 -0.04 7.28 7.00 2jnzA4 PHE 17 HE2 0.05 -0.01 -0.18 -0.04 7.38 7.19 2jnzA4 PHE 17 HZ -0.52 -0.02 -0.19 -0.04 7.32 6.55 2jnzA4 THR 18 H 0.13 0.68 0.29 -0.55 8.28 8.84 2jnzA4 THR 18 HA 0.16 0.28 0.91 -0.75 4.39 4.98 2jnzA4 THR 18 HB 0.07 -0.09 0.03 -0.04 4.32 4.30 2jnzA4 THR 18 HG23 0.06 0.05 -0.22 -0.04 1.22 1.07 2jnzA4 VAL 19 H 0.21 0.35 0.23 -0.55 8.24 8.48 2jnzA4 VAL 19 HA 0.08 0.10 0.75 -0.75 4.13 4.31 2jnzA4 VAL 19 HB 0.23 -0.02 0.29 -0.04 2.12 2.58 2jnzA4 VAL 19 HG13 0.14 0.06 0.07 -0.04 0.97 1.19 2jnzA4 VAL 19 HG23 0.15 0.01 0.05 -0.04 0.95 1.12 2jnzA4 GLN 20 H 0.07 0.32 0.25 -0.55 8.47 8.56 2jnzA4 GLN 20 HA 0.07 0.19 0.77 -0.75 4.36 4.63 2jnzA4 GLN 20 HB2 0.05 0.02 -0.11 -0.04 2.15 2.07 2jnzA4 GLN 20 HB3 0.05 -0.05 0.06 -0.04 2.02 2.04 2jnzA4 GLN 20 HG2 0.07 -0.02 -0.07 -0.04 2.40 2.34 2jnzA4 GLN 20 HG3 0.06 0.01 -0.15 -0.04 2.39 2.27 2jnzA4 GLN 20 HE21 0.08 0.24 -0.38 -0.04 6.97 6.87 2jnzA4 GLN 20 HE22 0.06 0.01 -0.21 -0.04 7.69 7.51 2jnzA4 LYS 21 H 0.05 0.16 0.06 -0.55 8.42 8.13 2jnzA4 LYS 21 HA 0.07 0.12 0.54 -0.75 4.32 4.29 2jnzA4 LYS 21 HB2 0.04 0.00 0.22 -0.04 1.87 2.09 2jnzA4 LYS 21 HB3 0.04 0.04 0.15 -0.04 1.79 1.98 2jnzA4 LYS 21 HG2 0.05 -0.00 -0.05 -0.04 1.46 1.42 2jnzA4 LYS 21 HG3 0.04 -0.01 0.07 -0.04 1.46 1.52 2jnzA4 LYS 21 HD2 0.03 0.00 0.03 -0.04 1.69 1.71 2jnzA4 LYS 21 HD3 0.04 0.02 0.02 -0.04 1.68 1.72 2jnzA4 LYS 21 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 2jnzA4 LYS 21 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 2jnzA4 GLY 22 H 0.07 0.36 -0.02 -0.55 8.43 8.29 2jnzA4 GLY 22 HA2 0.05 0.10 0.33 -0.51 4.01 3.98 2jnzA4 GLY 22 HA3 0.04 -0.00 0.27 -0.51 4.01 3.80 2jnzA4 SER 23 H 0.10 0.03 0.21 -0.55 8.46 8.25 2jnzA4 SER 23 HA 0.00 -0.05 0.68 -0.75 4.49 4.37 2jnzA4 SER 23 HB2 0.33 -0.01 0.14 -0.04 3.95 4.38 2jnzA4 SER 23 HB3 -0.05 0.08 0.14 -0.04 3.93 4.06 2jnzA4 ASP 24 H 0.01 0.63 0.48 -0.55 8.40 8.98 2jnzA4 ASP 24 HA 0.09 0.18 0.87 -0.75 4.63 5.01 2jnzA4 ASP 24 HB2 0.03 -0.25 0.10 -0.04 2.71 2.54 2jnzA4 ASP 24 HB3 0.04 0.00 0.14 -0.04 2.70 2.84 2jnzA4 PRO 25 HA 0.11 0.11 0.52 -0.51 4.44 4.67 2jnzA4 PRO 25 HB2 0.05 0.04 0.03 -0.04 2.28 2.36 2jnzA4 PRO 25 HB3 0.07 0.05 0.15 -0.04 2.02 2.25 2jnzA4 PRO 25 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 2jnzA4 PRO 25 HG3 0.04 0.07 0.10 -0.04 2.03 2.20 2jnzA4 PRO 25 HD2 0.05 0.10 0.26 -0.04 3.68 4.04 2jnzA4 PRO 25 HD3 0.07 0.18 0.22 -0.04 3.65 4.07 2jnzA4 LYS 26 H 0.03 0.09 -0.07 -0.55 8.42 7.91 2jnzA4 LYS 26 HA 0.02 0.39 0.89 -0.75 4.32 4.86 2jnzA4 LYS 26 HB2 0.02 -0.10 -0.00 -0.04 1.87 1.74 2jnzA4 LYS 26 HB3 0.01 0.38 0.13 -0.04 1.79 2.26 2jnzA4 LYS 26 HG2 0.02 0.06 -0.55 -0.04 1.46 0.95 2jnzA4 LYS 26 HG3 0.03 -0.16 -0.23 -0.04 1.46 1.06 2jnzA4 LYS 26 HD2 0.01 0.16 -0.19 -0.04 1.69 1.64 2jnzA4 LYS 26 HD3 0.02 -0.05 -0.11 -0.04 1.68 1.49 2jnzA4 LYS 26 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.86 2jnzA4 LYS 26 HE3 0.01 0.02 -0.05 -0.04 2.99 2.93 2jnzA4 LYS 27 H 0.01 0.09 -0.36 -0.55 8.42 7.60 2jnzA4 LYS 27 HA -0.02 0.20 1.01 -0.75 4.32 4.76 2jnzA4 LYS 27 HB2 0.01 0.03 -0.09 -0.04 1.87 1.78 2jnzA4 LYS 27 HB3 0.01 -0.09 0.03 -0.04 1.79 1.70 2jnzA4 LYS 27 HG2 0.01 -0.02 -0.29 -0.04 1.46 1.12 2jnzA4 LYS 27 HG3 0.00 0.16 -0.10 -0.04 1.46 1.48 2jnzA4 LYS 27 HD2 0.01 -0.03 -0.15 -0.04 1.69 1.48 2jnzA4 LYS 27 HD3 0.01 -0.01 -0.09 -0.04 1.68 1.55 2jnzA4 LYS 27 HE2 0.02 0.11 -0.09 -0.04 2.99 2.99 2jnzA4 LYS 27 HE3 0.01 -0.03 -0.08 -0.04 2.99 2.86 2jnzA4 LEU 28 H -0.04 1.01 0.38 -0.55 8.37 9.18 2jnzA4 LEU 28 HA -0.13 0.08 1.10 -0.75 4.35 4.65 2jnzA4 LEU 28 HB2 -0.25 0.02 -0.11 -0.04 1.64 1.26 2jnzA4 LEU 28 HB3 -0.09 -0.04 0.05 -0.04 1.64 1.52 2jnzA4 LEU 28 HG -0.28 -0.03 -0.13 -0.04 1.64 1.16 2jnzA4 LEU 28 HD13 -0.21 -0.05 -0.19 -0.04 0.93 0.44 2jnzA4 LEU 28 HD23 -0.71 0.02 -0.04 -0.04 0.89 0.12 2jnzA4 VAL 29 H -0.05 0.17 0.14 -0.55 8.24 7.95 2jnzA4 VAL 29 HA 0.07 0.30 1.11 -0.75 4.13 4.85 2jnzA4 VAL 29 HB 0.03 -0.11 -0.09 -0.04 2.12 1.91 2jnzA4 VAL 29 HG13 0.05 0.02 -0.13 -0.04 0.97 0.87 2jnzA4 VAL 29 HG23 0.02 0.06 -0.23 -0.04 0.95 0.77 2jnzA4 LEU 30 H 0.14 0.63 0.30 -0.55 8.37 8.90 2jnzA4 LEU 30 HA 0.08 0.06 0.95 -0.75 4.35 4.69 2jnzA4 LEU 30 HB2 0.13 -0.02 -0.13 -0.04 1.64 1.58 2jnzA4 LEU 30 HB3 0.11 0.01 -0.18 -0.04 1.64 1.53 2jnzA4 LEU 30 HG -0.03 0.15 -0.97 -0.04 1.64 0.76 2jnzA4 LEU 30 HD13 -0.02 0.01 -0.29 -0.04 0.93 0.59 2jnzA4 LEU 30 HD23 -0.06 -0.00 -0.20 -0.04 0.89 0.59 2jnzA4 ASP 31 H 0.10 1.16 0.43 -0.55 8.40 9.55 2jnzA4 ASP 31 HA 0.15 0.01 0.81 -0.75 4.63 4.85 2jnzA4 ASP 31 HB2 0.07 -0.05 0.06 -0.04 2.71 2.75 2jnzA4 ASP 31 HB3 0.07 -0.05 0.11 -0.04 2.70 2.79 2jnzA4 ILE 32 H 0.23 0.25 0.27 -0.55 8.25 8.45 2jnzA4 ILE 32 HA -0.24 0.32 1.17 -0.75 4.18 4.67 2jnzA4 ILE 32 HB 0.13 -0.02 0.02 -0.04 1.89 1.98 2jnzA4 ILE 32 HG12 -0.46 0.03 -0.16 -0.04 1.49 0.85 2jnzA4 ILE 32 HG13 0.11 -0.01 -0.53 -0.04 1.21 0.73 2jnzA4 ILE 32 HG23 -0.16 -0.00 -0.25 -0.04 0.93 0.48 2jnzA4 ILE 32 HD13 -0.13 -0.01 -0.17 -0.04 0.88 0.53 2jnzA4 LYS 33 H -0.22 0.89 0.34 -0.55 8.42 8.87 2jnzA4 LYS 33 HA 0.05 0.18 0.96 -0.75 4.32 4.76 2jnzA4 LYS 33 HB2 -0.06 -0.09 0.13 -0.04 1.87 1.80 2jnzA4 LYS 33 HB3 -0.01 0.03 -0.01 -0.04 1.79 1.75 2jnzA4 LYS 33 HG2 -0.02 -0.01 -0.28 -0.04 1.46 1.10 2jnzA4 LYS 33 HG3 -0.01 -0.02 -0.12 -0.04 1.46 1.27 2jnzA4 LYS 33 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 2jnzA4 LYS 33 HD3 0.04 0.17 -0.20 -0.04 1.68 1.65 2jnzA4 LYS 33 HE2 0.03 0.04 -0.08 -0.04 2.99 2.94 2jnzA4 LYS 33 HE3 0.02 -0.04 -0.19 -0.04 2.99 2.74 2jnzA4 TYR 34 H 0.15 0.24 0.15 -0.55 8.29 8.28 2jnzA4 TYR 34 HA -0.07 0.22 1.04 -0.75 4.56 5.00 2jnzA4 TYR 34 HB2 0.09 0.02 -0.15 -0.04 3.06 2.97 2jnzA4 TYR 34 HB3 0.10 -0.06 0.12 -0.04 2.98 3.10 2jnzA4 TYR 34 HD2 -0.00 -0.06 -0.19 -0.04 7.15 6.86 2jnzA4 TYR 34 HE2 0.08 -0.03 -0.36 -0.04 6.85 6.50 2jnzA4 THR 35 H -0.50 0.68 0.21 -0.55 8.28 8.12 2jnzA4 THR 35 HA -0.11 0.17 1.00 -0.75 4.39 4.70 2jnzA4 THR 35 HB -0.14 -0.14 0.18 -0.04 4.32 4.18 2jnzA4 THR 35 HG23 -0.02 0.02 -0.03 -0.04 1.22 1.16 2jnzA4 ARG 36 H -0.09 0.27 0.15 -0.55 8.46 8.24 2jnzA4 ARG 36 HA -0.16 0.38 0.99 -0.75 4.34 4.80 2jnzA4 ARG 36 HB2 0.09 -0.11 -0.33 -0.04 1.90 1.52 2jnzA4 ARG 36 HB3 0.07 -0.12 -0.17 -0.04 1.80 1.54 2jnzA4 ARG 36 HG2 -0.05 0.19 0.02 -0.04 1.67 1.78 2jnzA4 ARG 36 HG3 0.00 -0.09 -0.21 -0.04 1.67 1.33 2jnzA4 ARG 36 HD2 0.22 -0.09 -0.13 -0.04 3.22 3.18 2jnzA4 ARG 36 HD3 0.12 -0.08 -0.10 -0.04 3.22 3.12 2jnzA4 PRO 37 HA -0.02 0.06 0.33 -0.51 4.44 4.30 2jnzA4 PRO 37 HB2 0.00 -0.11 0.21 -0.04 2.28 2.34 2jnzA4 PRO 37 HB3 -0.02 0.14 0.24 -0.04 2.02 2.34 2jnzA4 PRO 37 HG2 0.01 -0.14 0.14 -0.04 2.03 2.00 2jnzA4 PRO 37 HG3 -0.01 0.13 0.23 -0.04 2.03 2.33 2jnzA4 PRO 37 HD2 0.00 -0.15 0.13 -0.04 3.68 3.63 2jnzA4 PRO 37 HD3 -0.05 0.56 0.11 -0.04 3.65 4.24 2jnzA4 GLY 38 H 0.01 0.50 0.33 -0.55 8.43 8.73 2jnzA4 GLY 38 HA2 0.02 -0.00 0.38 -0.51 4.01 3.89 2jnzA4 GLY 38 HA3 0.02 0.09 0.59 -0.51 4.01 4.21 2jnzA4 ASP 39 H 0.05 0.01 -0.96 -0.55 8.40 6.94 2jnzA4 ASP 39 HA 0.07 0.16 0.67 -0.75 4.63 4.77 2jnzA4 ASP 39 HB2 0.08 0.11 -0.13 -0.04 2.71 2.73 2jnzA4 ASP 39 HB3 0.19 -0.03 -0.11 -0.04 2.70 2.71 2jnzA4 SER 40 H 0.13 0.03 0.19 -0.55 8.46 8.27 2jnzA4 SER 40 HA 0.31 0.17 0.61 -0.75 4.49 4.83 2jnzA4 SER 40 HB2 0.09 -0.04 -0.05 -0.04 3.95 3.91 2jnzA4 SER 40 HB3 0.14 0.05 0.11 -0.04 3.93 4.19 2jnzA4 LEU 41 H 0.27 0.22 0.11 -0.55 8.37 8.42 2jnzA4 LEU 41 HA -0.50 0.01 0.43 -0.75 4.35 3.54 2jnzA4 LEU 41 HB2 -0.23 -0.03 0.00 -0.04 1.64 1.35 2jnzA4 LEU 41 HB3 0.17 0.05 0.11 -0.04 1.64 1.92 2jnzA4 LEU 41 HG 0.12 0.05 -0.50 -0.04 1.64 1.28 2jnzA4 LEU 41 HD13 -0.44 -0.02 -0.08 -0.04 0.93 0.35 2jnzA4 LEU 41 HD23 -0.10 0.01 -0.19 -0.04 0.89 0.57 2jnzA4 ALA 42 H -0.13 0.57 0.43 -0.55 8.40 8.71 2jnzA4 ALA 42 HA 0.08 0.18 0.94 -0.75 4.34 4.79 2jnzA4 ALA 42 HB3 -0.00 -0.03 -0.15 -0.04 1.41 1.19 2jnzA4 GLU 43 H -0.12 0.39 0.35 -0.55 8.60 8.67 2jnzA4 GLU 43 HA 0.15 0.22 0.92 -0.75 4.29 4.81 2jnzA4 GLU 43 HB2 -0.09 -0.04 0.04 -0.04 2.09 1.96 2jnzA4 GLU 43 HB3 -0.07 0.01 -0.04 -0.04 1.99 1.86 2jnzA4 GLU 43 HG2 0.07 0.13 0.02 -0.04 2.34 2.52 2jnzA4 GLU 43 HG3 0.01 -0.04 -0.30 -0.04 2.34 1.96 2jnzA4 VAL 44 H -0.21 0.26 0.17 -0.55 8.24 7.91 2jnzA4 VAL 44 HA -0.82 0.34 1.03 -0.75 4.13 3.93 2jnzA4 VAL 44 HB -1.88 -0.04 -0.03 -0.04 2.12 0.14 2jnzA4 VAL 44 HG13 -1.05 0.02 -0.19 -0.04 0.97 -0.30 2jnzA4 VAL 44 HG23 -2.09 0.04 -0.29 -0.04 0.95 -1.44 2jnzA4 GLU 45 H -0.21 0.60 0.33 -0.55 8.60 8.77 2jnzA4 GLU 45 HA 0.06 0.19 1.05 -0.75 4.29 4.84 2jnzA4 GLU 45 HB2 0.13 -0.11 -0.09 -0.04 2.09 1.99 2jnzA4 GLU 45 HB3 0.21 0.11 -0.34 -0.04 1.99 1.94 2jnzA4 GLU 45 HG2 -0.02 0.05 -0.41 -0.04 2.34 1.92 2jnzA4 GLU 45 HG3 -0.14 -0.03 -0.33 -0.04 2.34 1.79 2jnzA4 LEU 46 H 0.09 0.89 0.30 -0.55 8.37 9.11 2jnzA4 LEU 46 HA -0.32 0.29 1.13 -0.75 4.35 4.69 2jnzA4 LEU 46 HB2 -0.06 -0.04 -0.12 -0.04 1.64 1.39 2jnzA4 LEU 46 HB3 -0.15 -0.01 0.04 -0.04 1.64 1.47 2jnzA4 LEU 46 HG -2.09 0.08 -0.02 -0.04 1.64 -0.43 2jnzA4 LEU 46 HD13 -0.10 -0.01 -0.15 -0.04 0.93 0.63 2jnzA4 LEU 46 HD23 -0.39 -0.00 -0.40 -0.04 0.89 0.05 2jnzA4 ARG 47 H -0.73 0.77 0.31 -0.55 8.46 8.26 2jnzA4 ARG 47 HA -0.49 0.18 1.02 -0.75 4.34 4.30 2jnzA4 ARG 47 HB2 -2.32 -0.07 -0.20 -0.04 1.90 -0.74 2jnzA4 ARG 47 HB3 -2.01 -0.08 0.02 -0.04 1.80 -0.31 2jnzA4 ARG 47 HG2 -0.62 0.09 -0.33 -0.04 1.67 0.77 2jnzA4 ARG 47 HG3 -0.59 -0.02 -0.22 -0.04 1.67 0.80 2jnzA4 ARG 47 HD2 -0.47 0.14 -0.28 -0.04 3.22 2.57 2jnzA4 ARG 47 HD3 -1.56 -0.09 -0.40 -0.04 3.22 1.13 2jnzA4 GLN 48 H -0.23 0.16 0.14 -0.55 8.47 7.99 2jnzA4 GLN 48 HA 0.12 0.04 0.58 -0.75 4.36 4.35 2jnzA4 GLN 48 HB2 -0.06 0.01 0.05 -0.04 2.15 2.10 2jnzA4 GLN 48 HB3 0.07 -0.05 0.19 -0.04 2.02 2.18 2jnzA4 GLN 48 HG2 -0.00 -0.02 -0.01 -0.04 2.40 2.32 2jnzA4 GLN 48 HG3 -0.09 -0.02 0.11 -0.04 2.39 2.35 2jnzA4 GLN 48 HE21 0.01 0.13 -0.00 -0.04 6.97 7.07 2jnzA4 GLN 48 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 2jnzA4 HIS 49 H -0.05 0.48 0.31 -0.55 8.41 8.61 2jnzA4 HIS 49 HA -0.16 -0.01 0.46 -0.75 4.63 4.16 2jnzA4 HIS 49 HB2 -0.26 0.34 -0.07 -0.04 3.26 3.23 2jnzA4 HIS 49 HB3 -0.19 -0.06 -0.23 -0.04 3.20 2.68 2jnzA4 HIS 49 HD2 -0.10 -0.02 -0.23 -0.04 6.97 6.58 2jnzA4 HIS 49 HE1 -0.06 -0.03 0.02 -0.04 7.75 7.64 2jnzA4 GLY 50 H -0.88 0.13 0.15 -0.55 8.43 7.28 2jnzA4 GLY 50 HA2 -0.36 -0.03 0.32 -0.51 4.01 3.43 2jnzA4 GLY 50 HA3 -0.23 0.08 0.42 -0.51 4.01 3.78 2jnzA4 SER 51 H -0.24 0.29 -0.61 -0.55 8.46 7.36 2jnzA4 SER 51 HA -0.12 0.14 0.88 -0.75 4.49 4.63 2jnzA4 SER 51 HB2 -0.11 0.06 -0.11 -0.04 3.95 3.74 2jnzA4 SER 51 HB3 -0.20 0.15 0.04 -0.04 3.93 3.87 2jnzA4 GLU 52 H -0.10 0.15 0.12 -0.55 8.60 8.22 2jnzA4 GLU 52 HA -0.13 0.22 0.80 -0.75 4.29 4.44 2jnzA4 GLU 52 HB2 -0.04 -0.00 0.03 -0.04 2.09 2.04 2jnzA4 GLU 52 HB3 -0.01 -0.01 0.12 -0.04 1.99 2.06 2jnzA4 GLU 52 HG2 -0.06 0.05 -0.16 -0.04 2.34 2.13 2jnzA4 GLU 52 HG3 -0.08 -0.00 -0.32 -0.04 2.34 1.90 2jnzA4 GLU 53 H -0.13 0.05 -0.07 -0.55 8.60 7.90 2jnzA4 GLU 53 HA 0.04 0.17 0.88 -0.75 4.29 4.63 2jnzA4 GLU 53 HB2 -0.05 -0.05 0.14 -0.04 2.09 2.09 2jnzA4 GLU 53 HB3 -0.00 0.09 -0.04 -0.04 1.99 2.00 2jnzA4 GLU 53 HG2 -0.02 -0.11 -0.12 -0.04 2.34 2.05 2jnzA4 GLU 53 HG3 -0.01 0.02 -0.01 -0.04 2.34 2.30 2jnzA4 TRP 54 H 0.27 0.16 0.05 -0.55 7.97 7.91 2jnzA4 TRP 54 HA -0.06 0.05 0.36 -0.75 4.62 4.22 2jnzA4 TRP 54 HB2 -0.04 -0.01 0.05 -0.04 3.23 3.19 2jnzA4 TRP 54 HB3 -0.06 0.01 -0.22 -0.04 3.23 2.92 2jnzA4 TRP 54 HD1 -0.04 0.06 -0.09 -0.04 7.22 7.12 2jnzA4 TRP 54 HE1 -0.03 0.02 -0.12 -0.04 10.20 10.02 2jnzA4 TRP 54 HE3 -0.09 -0.00 -0.54 -0.04 7.59 6.91 2jnzA4 TRP 54 HZ2 -0.02 -0.00 -0.17 -0.04 7.44 7.21 2jnzA4 TRP 54 HZ3 -0.07 0.01 -0.17 -0.04 7.13 6.86 2jnzA4 TRP 54 HH2 0.01 -0.00 -0.38 -0.04 7.19 6.78 2jnzA4 GLU 55 H 0.02 0.56 0.22 -0.55 8.60 8.86 2jnzA4 GLU 55 HA 0.06 0.16 0.84 -0.75 4.29 4.60 2jnzA4 GLU 55 HB2 -0.03 -0.02 0.17 -0.04 2.09 2.17 2jnzA4 GLU 55 HB3 -0.01 -0.05 0.14 -0.04 1.99 2.03 2jnzA4 GLU 55 HG2 0.02 0.11 0.10 -0.04 2.34 2.54 2jnzA4 GLU 55 HG3 0.01 -0.04 0.10 -0.04 2.34 2.36 2jnzA4 PRO 56 HA 0.07 0.03 0.50 -0.51 4.44 4.53 2jnzA4 PRO 56 HB2 0.07 0.09 0.02 -0.04 2.28 2.41 2jnzA4 PRO 56 HB3 0.05 -0.00 0.11 -0.04 2.02 2.14 2jnzA4 PRO 56 HG2 0.04 0.02 0.12 -0.04 2.03 2.17 2jnzA4 PRO 56 HG3 0.04 0.03 0.10 -0.04 2.03 2.15 2jnzA4 PRO 56 HD2 0.04 0.07 0.29 -0.04 3.68 4.05 2jnzA4 PRO 56 HD3 0.06 0.20 0.24 -0.04 3.65 4.11 2jnzA4 LEU 57 H 0.14 0.35 0.40 -0.55 8.37 8.72 2jnzA4 LEU 57 HA 0.16 0.21 0.98 -0.75 4.35 4.95 2jnzA4 LEU 57 HB2 0.23 0.22 0.05 -0.04 1.64 2.10 2jnzA4 LEU 57 HB3 0.59 -0.06 -0.10 -0.04 1.64 2.03 2jnzA4 LEU 57 HG 0.17 0.04 -0.16 -0.04 1.64 1.64 2jnzA4 LEU 57 HD13 0.09 -0.04 -0.28 -0.04 0.93 0.66 2jnzA4 LEU 57 HD23 0.29 -0.03 -0.29 -0.04 0.89 0.82 2jnzA4 THR 58 H 0.16 0.55 0.32 -0.55 8.28 8.77 2jnzA4 THR 58 HA -0.00 0.17 0.99 -0.75 4.39 4.79 2jnzA4 THR 58 HB -0.02 -0.03 0.16 -0.04 4.32 4.39 2jnzA4 THR 58 HG23 -0.09 0.02 -0.10 -0.04 1.22 1.01 2jnzA4 LYS 59 H -0.42 0.17 0.16 -0.55 8.42 7.77 2jnzA4 LYS 59 HA -1.71 0.10 0.54 -0.75 4.32 2.49 2jnzA4 LYS 59 HB2 -1.15 0.01 0.13 -0.04 1.87 0.82 2jnzA4 LYS 59 HB3 -0.51 -0.04 0.18 -0.04 1.79 1.38 2jnzA4 LYS 59 HG2 -0.59 0.07 -0.22 -0.04 1.46 0.68 2jnzA4 LYS 59 HG3 -1.55 -0.00 -0.07 -0.04 1.46 -0.20 2jnzA4 LYS 59 HD2 -0.25 0.02 0.00 -0.04 1.69 1.41 2jnzA4 LYS 59 HD3 -0.21 -0.03 -0.02 -0.04 1.68 1.38 2jnzA4 LYS 59 HE2 -0.05 0.04 -0.05 -0.04 2.99 2.89 2jnzA4 LYS 59 HE3 0.28 -0.04 -0.09 -0.04 2.99 3.11 2jnzA4 LYS 60 H -0.49 0.62 0.37 -0.55 8.42 8.36 2jnzA4 LYS 60 HA -0.18 0.14 0.93 -0.75 4.32 4.47 2jnzA4 LYS 60 HB2 -0.10 -0.05 -0.05 -0.04 1.87 1.63 2jnzA4 LYS 60 HB3 -0.08 -0.04 -0.06 -0.04 1.79 1.57 2jnzA4 LYS 60 HG2 -0.12 0.07 -0.28 -0.04 1.46 1.09 2jnzA4 LYS 60 HG3 -0.10 0.10 -0.12 -0.04 1.46 1.29 2jnzA4 LYS 60 HD2 -0.03 -0.03 -0.09 -0.04 1.69 1.50 2jnzA4 LYS 60 HD3 -0.04 -0.01 -0.07 -0.04 1.68 1.52 2jnzA4 LYS 60 HE2 -0.04 0.02 -0.08 -0.04 2.99 2.85 2jnzA4 LYS 60 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2jnzA4 GLY 61 H -0.12 0.16 0.10 -0.55 8.43 8.02 2jnzA4 GLY 61 HA2 -0.07 0.04 0.36 -0.51 4.01 3.83 2jnzA4 GLY 61 HA3 -0.06 -0.05 0.38 -0.51 4.01 3.77 2jnzA4 ASN 62 H -0.04 0.05 0.25 -0.55 8.53 8.25 2jnzA4 ASN 62 HA -0.03 0.22 0.89 -0.75 4.76 5.09 2jnzA4 ASN 62 HB2 0.01 -0.05 0.09 -0.04 2.88 2.89 2jnzA4 ASN 62 HB3 0.03 0.00 0.21 -0.04 2.79 2.99 2jnzA4 ASN 62 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 2jnzA4 ASN 62 HD22 0.00 0.00 -0.03 -0.04 7.74 7.67 2jnzA4 VAL 63 H -0.09 0.88 0.18 -0.55 8.24 8.67 2jnzA4 VAL 63 HA 0.18 0.05 1.00 -0.75 4.13 4.61 2jnzA4 VAL 63 HB 0.10 0.03 -0.04 -0.04 2.12 2.17 2jnzA4 VAL 63 HG13 0.06 -0.02 -0.14 -0.04 0.97 0.83 2jnzA4 VAL 63 HG23 -0.01 -0.04 -0.11 -0.04 0.95 0.75 2jnzA4 TRP 64 H 0.30 0.57 0.32 -0.55 7.97 8.61 2jnzA4 TRP 64 HA 0.01 0.21 1.06 -0.75 4.62 5.15 2jnzA4 TRP 64 HB2 0.07 0.03 0.05 -0.04 3.23 3.35 2jnzA4 TRP 64 HB3 0.05 -0.00 -0.10 -0.04 3.23 3.13 2jnzA4 TRP 64 HD1 0.02 -0.11 -0.24 -0.04 7.22 6.86 2jnzA4 TRP 64 HE1 0.01 0.04 -0.17 -0.04 10.20 10.04 2jnzA4 TRP 64 HE3 -0.03 -0.03 -0.38 -0.04 7.59 7.11 2jnzA4 TRP 64 HZ2 -0.07 0.04 -0.25 -0.04 7.44 7.12 2jnzA4 TRP 64 HZ3 -0.08 0.11 -0.02 -0.04 7.13 7.11 2jnzA4 TRP 64 HH2 -0.10 0.21 -0.17 -0.04 7.19 7.09 2jnzA4 GLU 65 H 0.11 0.54 0.31 -0.55 8.60 9.03 2jnzA4 GLU 65 HA 0.10 0.21 1.12 -0.75 4.29 4.97 2jnzA4 GLU 65 HB2 0.03 -0.03 -0.07 -0.04 2.09 1.98 2jnzA4 GLU 65 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 2jnzA4 GLU 65 HG2 0.03 -0.04 -0.34 -0.04 2.34 1.95 2jnzA4 GLU 65 HG3 0.03 0.04 -0.11 -0.04 2.34 2.26 2jnzA4 VAL 66 H 0.06 0.72 0.32 -0.55 8.24 8.79 2jnzA4 VAL 66 HA 0.07 0.17 1.01 -0.75 4.13 4.62 2jnzA4 VAL 66 HB 0.12 -0.04 -0.14 -0.04 2.12 2.02 2jnzA4 VAL 66 HG13 -0.02 0.04 0.06 -0.04 0.97 1.01 2jnzA4 VAL 66 HG23 0.02 0.03 -0.08 -0.04 0.95 0.87 2jnzA4 LYS 67 H 0.02 0.24 0.18 -0.55 8.42 8.31 2jnzA4 LYS 67 HA -0.00 0.17 1.19 -0.75 4.32 4.92 2jnzA4 LYS 67 HB2 0.01 -0.03 0.10 -0.04 1.87 1.91 2jnzA4 LYS 67 HB3 0.01 0.08 0.02 -0.04 1.79 1.86 2jnzA4 LYS 67 HG2 0.01 0.02 -0.13 -0.04 1.46 1.32 2jnzA4 LYS 67 HG3 0.02 -0.13 -0.38 -0.04 1.46 0.93 2jnzA4 LYS 67 HD2 0.01 -0.00 -0.05 -0.04 1.69 1.61 2jnzA4 LYS 67 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 2jnzA4 LYS 67 HE2 0.01 0.01 -0.10 -0.04 2.99 2.87 2jnzA4 LYS 67 HE3 0.01 -0.03 -0.13 -0.04 2.99 2.80 2jnzA4 SER 68 H -0.01 0.96 0.36 -0.55 8.46 9.23 2jnzA4 SER 68 HA -0.01 0.10 0.98 -0.75 4.49 4.81 2jnzA4 SER 68 HB2 -0.03 -0.06 -0.10 -0.04 3.95 3.73 2jnzA4 SER 68 HB3 -0.01 0.32 0.09 -0.04 3.93 4.29 2jnzA4 SER 69 H -0.00 0.14 0.18 -0.55 8.46 8.23 2jnzA4 SER 69 HA 0.00 0.07 0.43 -0.75 4.49 4.23 2jnzA4 SER 69 HB2 0.00 -0.00 0.13 -0.04 3.95 4.04 2jnzA4 SER 69 HB3 0.00 -0.01 0.13 -0.04 3.93 4.02 2jnzA4 LYS 70 H 0.00 -0.07 -0.55 -0.55 8.42 7.25 2jnzA4 LYS 70 HA 0.01 0.18 0.87 -0.75 4.32 4.62 2jnzA4 LYS 70 HB2 -0.00 -0.13 0.00 -0.04 1.87 1.70 2jnzA4 LYS 70 HB3 0.01 0.15 0.04 -0.04 1.79 1.95 2jnzA4 LYS 70 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 2jnzA4 LYS 70 HG3 0.01 0.05 0.10 -0.04 1.46 1.57 2jnzA4 LYS 70 HD2 -0.00 -0.00 -0.06 -0.04 1.69 1.59 2jnzA4 LYS 70 HD3 -0.00 -0.09 -0.35 -0.04 1.68 1.20 2jnzA4 LYS 70 HE2 -0.01 -0.03 -0.04 -0.04 2.99 2.87 2jnzA4 LYS 70 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2jnzA4 PRO 71 HA 0.04 0.19 0.37 -0.51 4.44 4.54 2jnzA4 PRO 71 HB2 0.05 0.09 0.01 -0.04 2.28 2.39 2jnzA4 PRO 71 HB3 0.04 -0.03 0.09 -0.04 2.02 2.08 2jnzA4 PRO 71 HG2 0.03 0.02 -0.01 -0.04 2.03 2.03 2jnzA4 PRO 71 HG3 0.02 0.01 0.05 -0.04 2.03 2.08 2jnzA4 PRO 71 HD2 0.01 0.05 0.19 -0.04 3.68 3.90 2jnzA4 PRO 71 HD3 0.02 0.12 0.17 -0.04 3.65 3.92 2jnzA4 LEU 72 H 0.10 0.26 0.33 -0.55 8.37 8.52 2jnzA4 LEU 72 HA 0.18 0.09 0.81 -0.75 4.35 4.68 2jnzA4 LEU 72 HB2 0.22 -0.01 0.12 -0.04 1.64 1.93 2jnzA4 LEU 72 HB3 0.20 -0.08 -0.04 -0.04 1.64 1.68 2jnzA4 LEU 72 HG 0.02 0.23 -0.13 -0.04 1.64 1.71 2jnzA4 LEU 72 HD13 -0.11 -0.07 -0.30 -0.04 0.93 0.40 2jnzA4 LEU 72 HD23 -0.10 -0.02 -0.18 -0.04 0.89 0.55 2jnzA4 VAL 73 H 0.32 0.14 0.15 -0.55 8.24 8.30 2jnzA4 VAL 73 HA -0.01 0.14 0.94 -0.75 4.13 4.45 2jnzA4 VAL 73 HB 0.01 0.04 0.11 -0.04 2.12 2.23 2jnzA4 VAL 73 HG13 -0.01 0.05 -0.08 -0.04 0.97 0.88 2jnzA4 VAL 73 HG23 0.04 0.05 -0.29 -0.04 0.95 0.70 2jnzA4 GLY 74 H -0.32 0.13 0.14 -0.55 8.43 7.83 2jnzA4 GLY 74 HA2 -1.31 0.14 0.33 -0.51 4.01 2.66 2jnzA4 GLY 74 HA3 -0.68 -0.05 0.24 -0.51 4.01 3.01 2jnzA4 PRO 75 HA -0.31 0.09 0.44 -0.51 4.44 4.15 2jnzA4 PRO 75 HB2 -0.06 -0.02 -0.04 -0.04 2.28 2.12 2jnzA4 PRO 75 HB3 -0.12 0.02 0.02 -0.04 2.02 1.90 2jnzA4 PRO 75 HG2 -0.08 -0.00 0.09 -0.04 2.03 2.00 2jnzA4 PRO 75 HG3 -0.14 0.06 0.08 -0.04 2.03 1.99 2jnzA4 PRO 75 HD2 -1.00 0.12 0.33 -0.04 3.68 3.09 2jnzA4 PRO 75 HD3 -0.37 0.06 0.23 -0.04 3.65 3.53 2jnzA4 PHE 76 H -0.05 0.72 0.27 -0.55 8.34 8.73 2jnzA4 PHE 76 HA -0.12 0.21 0.82 -0.75 4.62 4.78 2jnzA4 PHE 76 HB2 0.26 -0.04 0.06 -0.04 3.15 3.38 2jnzA4 PHE 76 HB3 -0.27 0.05 -0.02 -0.04 3.06 2.77 2jnzA4 PHE 76 HD2 -0.05 0.05 -0.08 -0.04 7.28 7.16 2jnzA4 PHE 76 HE2 0.05 -0.07 -0.12 -0.04 7.38 7.20 2jnzA4 PHE 76 HZ 0.07 0.07 -0.35 -0.04 7.32 7.07 2jnzA4 ASN 77 H -0.24 0.71 0.35 -0.55 8.53 8.81 2jnzA4 ASN 77 HA 0.16 0.07 1.03 -0.75 4.76 5.27 2jnzA4 ASN 77 HB2 -0.83 -0.03 0.10 -0.04 2.88 2.08 2jnzA4 ASN 77 HB3 0.13 0.02 0.07 -0.04 2.79 2.97 2jnzA4 ASN 77 HD21 -0.43 0.12 -0.19 -0.04 7.03 6.49 2jnzA4 ASN 77 HD22 -0.15 -0.03 -0.15 -0.04 7.74 7.37 2jnzA4 PHE 78 H 0.53 0.56 0.30 -0.55 8.34 9.18 2jnzA4 PHE 78 HA 0.55 0.35 1.11 -0.75 4.62 5.88 2jnzA4 PHE 78 HB2 0.21 -0.05 0.04 -0.04 3.15 3.30 2jnzA4 PHE 78 HB3 0.64 0.04 -0.08 -0.04 3.06 3.61 2jnzA4 PHE 78 HD2 0.10 -0.02 -0.29 -0.04 7.28 7.04 2jnzA4 PHE 78 HE2 0.05 -0.02 -0.21 -0.04 7.38 7.15 2jnzA4 PHE 78 HZ -0.18 -0.00 -0.18 -0.04 7.32 6.92 2jnzA4 ARG 79 H 0.38 0.62 0.31 -0.55 8.46 9.22 2jnzA4 ARG 79 HA -0.20 0.11 1.17 -0.75 4.34 4.66 2jnzA4 ARG 79 HB2 -1.72 -0.05 -0.03 -0.04 1.90 0.06 2jnzA4 ARG 79 HB3 -0.72 -0.05 0.05 -0.04 1.80 1.04 2jnzA4 ARG 79 HG2 -0.38 0.04 -0.18 -0.04 1.67 1.11 2jnzA4 ARG 79 HG3 -0.47 0.04 -0.05 -0.04 1.67 1.14 2jnzA4 ARG 79 HD2 -1.09 -0.03 -0.11 -0.04 3.22 1.95 2jnzA4 ARG 79 HD3 -0.56 -0.01 -0.15 -0.04 3.22 2.47 2jnzA4 PHE 80 H -0.14 1.16 0.50 -0.55 8.34 9.31 2jnzA4 PHE 80 HA -0.25 0.28 1.12 -0.75 4.62 5.02 2jnzA4 PHE 80 HB2 -0.18 -0.01 0.03 -0.04 3.15 2.94 2jnzA4 PHE 80 HB3 -0.28 -0.05 -0.11 -0.04 3.06 2.58 2jnzA4 PHE 80 HD2 -0.17 -0.10 -0.51 -0.04 7.28 6.46 2jnzA4 PHE 80 HE2 0.14 -0.01 -0.23 -0.04 7.38 7.23 2jnzA4 PHE 80 HZ -0.18 0.01 -0.19 -0.04 7.32 6.91 2jnzA4 MET 81 H -0.26 0.67 0.38 -0.55 8.47 8.71 2jnzA4 MET 81 HA -0.10 0.28 1.30 -0.75 4.52 5.26 2jnzA4 MET 81 HB2 -0.13 -0.03 -0.08 -0.04 2.15 1.88 2jnzA4 MET 81 HB3 -0.13 -0.10 0.14 -0.04 2.03 1.90 2jnzA4 MET 81 HG2 -0.06 0.01 -0.37 -0.04 2.63 2.16 2jnzA4 MET 81 HG3 -0.06 0.12 -0.23 -0.04 2.56 2.34 2jnzA4 MET 81 HE3 -0.05 0.01 -0.16 -0.04 2.10 1.86 2jnzA4 SER 82 H -0.04 0.77 0.26 -0.55 8.46 8.90 2jnzA4 SER 82 HA -0.12 0.18 0.61 -0.75 4.49 4.40 2jnzA4 SER 82 HB2 0.11 -0.03 0.08 -0.04 3.95 4.07 2jnzA4 SER 82 HB3 0.09 0.06 0.02 -0.04 3.93 4.06 2jnzA4 LYS 83 H 0.01 0.83 0.30 -0.55 8.42 9.00 2jnzA4 LYS 83 HA 0.01 0.08 0.36 -0.75 4.32 4.02 2jnzA4 LYS 83 HB2 0.04 -0.10 0.11 -0.04 1.87 1.88 2jnzA4 LYS 83 HB3 0.02 0.05 0.01 -0.04 1.79 1.83 2jnzA4 LYS 83 HG2 0.03 0.02 -0.01 -0.04 1.46 1.45 2jnzA4 LYS 83 HG3 0.04 0.07 -0.42 -0.04 1.46 1.11 2jnzA4 LYS 83 HD2 0.05 -0.05 -0.06 -0.04 1.69 1.59 2jnzA4 LYS 83 HD3 0.03 -0.01 -0.02 -0.04 1.68 1.65 2jnzA4 LYS 83 HE2 0.05 -0.01 0.02 -0.04 2.99 3.01 2jnzA4 LYS 83 HE3 0.08 0.33 -0.06 -0.04 2.99 3.29 2jnzA4 GLY 84 H 0.03 -0.00 -0.22 -0.55 8.43 7.70 2jnzA4 GLY 84 HA2 0.02 0.09 0.31 -0.51 4.01 3.91 2jnzA4 GLY 84 HA3 0.02 -0.01 0.25 -0.51 4.01 3.76 2jnzA4 GLY 85 H 0.00 0.53 -1.05 -0.55 8.43 7.37 2jnzA4 GLY 85 HA2 -0.02 0.01 0.24 -0.51 4.01 3.73 2jnzA4 GLY 85 HA3 -0.01 0.11 0.71 -0.51 4.01 4.32 2jnzA4 MET 86 H 0.00 0.07 -0.01 -0.55 8.47 7.98 2jnzA4 MET 86 HA -0.01 0.22 0.77 -0.75 4.52 4.74 2jnzA4 MET 86 HB2 0.05 -0.15 0.03 -0.04 2.15 2.04 2jnzA4 MET 86 HB3 0.03 0.08 0.03 -0.04 2.03 2.13 2jnzA4 MET 86 HG2 0.02 -0.03 -0.40 -0.04 2.63 2.18 2jnzA4 MET 86 HG3 0.05 -0.04 -0.09 -0.04 2.56 2.44 2jnzA4 MET 86 HE3 0.04 -0.00 -0.03 -0.04 2.10 2.06 2jnzA4 ARG 87 H -0.03 0.21 0.20 -0.55 8.46 8.29 2jnzA4 ARG 87 HA -0.09 0.25 1.24 -0.75 4.34 4.99 2jnzA4 ARG 87 HB2 -0.08 -0.02 0.07 -0.04 1.90 1.82 2jnzA4 ARG 87 HB3 -0.15 0.01 -0.05 -0.04 1.80 1.56 2jnzA4 ARG 87 HG2 -0.11 0.02 -0.14 -0.04 1.67 1.40 2jnzA4 ARG 87 HG3 -0.07 0.02 -0.42 -0.04 1.67 1.16 2jnzA4 ARG 87 HD2 -0.14 -0.02 -0.10 -0.04 3.22 2.91 2jnzA4 ARG 87 HD3 -0.09 0.01 -0.11 -0.04 3.22 2.98 2jnzA4 ASN 88 H -0.13 1.31 0.50 -0.55 8.53 9.66 2jnzA4 ASN 88 HA -0.12 0.14 0.90 -0.75 4.76 4.93 2jnzA4 ASN 88 HB2 -0.07 -0.04 0.02 -0.04 2.88 2.75 2jnzA4 ASN 88 HB3 -0.15 0.02 -0.01 -0.04 2.79 2.61 2jnzA4 ASN 88 HD21 0.06 -0.00 0.08 -0.04 7.03 7.12 2jnzA4 ASN 88 HD22 0.08 -0.03 -0.07 -0.04 7.74 7.68 2jnzA4 VAL 89 H -0.24 0.21 0.18 -0.55 8.24 7.84 2jnzA4 VAL 89 HA -0.41 0.14 1.12 -0.75 4.13 4.23 2jnzA4 VAL 89 HB -0.09 -0.00 0.06 -0.04 2.12 2.04 2jnzA4 VAL 89 HG13 -0.03 0.01 -0.18 -0.04 0.97 0.73 2jnzA4 VAL 89 HG23 -0.33 -0.02 -0.27 -0.04 0.95 0.29 2jnzA4 PHE 90 H 0.00 0.58 0.25 -0.55 8.34 8.61 2jnzA4 PHE 90 HA 0.10 0.12 0.98 -0.75 4.62 5.06 2jnzA4 PHE 90 HB2 0.14 0.04 0.16 -0.04 3.15 3.44 2jnzA4 PHE 90 HB3 0.05 -0.03 0.02 -0.04 3.06 3.07 2jnzA4 PHE 90 HD2 0.06 0.07 -0.08 -0.04 7.28 7.29 2jnzA4 PHE 90 HE2 -0.20 -0.01 -0.12 -0.04 7.38 7.01 2jnzA4 PHE 90 HZ 0.03 0.00 -0.14 -0.04 7.32 7.17 2jnzA4 ASP 91 H 0.24 0.16 0.11 -0.55 8.40 8.37 2jnzA4 ASP 91 HA 0.21 0.10 0.83 -0.75 4.63 5.02 2jnzA4 ASP 91 HB2 0.13 0.01 0.06 -0.04 2.71 2.87 2jnzA4 ASP 91 HB3 0.11 0.03 -0.01 -0.04 2.70 2.79 2jnzA4 GLU 92 H 0.10 0.16 0.00 -0.55 8.60 8.31 2jnzA4 GLU 92 HA 0.04 -0.01 0.19 -0.75 4.29 3.75 2jnzA4 GLU 92 HB2 0.05 0.14 -0.23 -0.04 2.09 2.02 2jnzA4 GLU 92 HB3 0.02 -0.00 0.15 -0.04 1.99 2.11 2jnzA4 GLU 92 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 2jnzA4 GLU 92 HG3 0.05 -0.06 -0.13 -0.04 2.34 2.16 2jnzA4 VAL 93 H 0.17 0.37 -0.08 -0.55 8.24 8.16 2jnzA4 VAL 93 HA -0.00 0.11 0.41 -0.75 4.13 3.89 2jnzA4 VAL 93 HB 0.13 -0.00 -0.06 -0.04 2.12 2.14 2jnzA4 VAL 93 HG13 -0.78 -0.00 -0.31 -0.04 0.97 -0.17 2jnzA4 VAL 93 HG23 0.10 -0.00 -0.20 -0.04 0.95 0.80 2jnzA4 ILE 94 H 0.14 0.14 -0.06 -0.55 8.25 7.92 2jnzA4 ILE 94 HA -0.20 0.27 0.77 -0.75 4.18 4.27 2jnzA4 ILE 94 HB 0.21 -0.11 -0.02 -0.04 1.89 1.93 2jnzA4 ILE 94 HG12 -0.34 0.05 -0.08 -0.04 1.49 1.08 2jnzA4 ILE 94 HG13 -0.19 0.06 -0.75 -0.04 1.21 0.30 2jnzA4 ILE 94 HG23 -0.08 0.02 -0.13 -0.04 0.93 0.69 2jnzA4 ILE 94 HD13 -0.26 -0.02 -0.19 -0.04 0.88 0.38 2jnzA4 PRO 95 HA -0.10 -0.01 0.41 -0.51 4.44 4.23 2jnzA4 PRO 95 HB2 -0.04 -0.08 -0.06 -0.04 2.28 2.06 2jnzA4 PRO 95 HB3 -0.04 0.07 0.05 -0.04 2.02 2.06 2jnzA4 PRO 95 HG2 -0.07 0.09 -0.19 -0.04 2.03 1.83 2jnzA4 PRO 95 HG3 -0.00 0.09 0.00 -0.04 2.03 2.07 2jnzA4 PRO 95 HD2 -0.45 0.13 0.14 -0.04 3.68 3.46 2jnzA4 PRO 95 HD3 -0.08 0.23 0.03 -0.04 3.65 3.79 2jnzA4 THR 96 H -0.14 0.15 0.07 -0.55 8.28 7.81 2jnzA4 THR 96 HA -0.01 0.07 0.38 -0.75 4.39 4.07 2jnzA4 THR 96 HB -0.06 0.04 0.05 -0.04 4.32 4.30 2jnzA4 THR 96 HG23 -0.01 0.05 0.09 -0.04 1.22 1.31 2jnzA4 ALA 97 H -0.01 0.00 -0.30 -0.55 8.40 7.54 2jnzA4 ALA 97 HA -0.12 0.17 0.60 -0.75 4.34 4.23 2jnzA4 ALA 97 HB3 -0.04 -0.01 0.09 -0.04 1.41 1.40 2jnzA4 PHE 98 H -0.04 0.40 -0.16 -0.55 8.34 8.00 2jnzA4 PHE 98 HA -0.10 0.04 0.53 -0.75 4.62 4.34 2jnzA4 PHE 98 HB2 -0.06 0.01 0.03 -0.04 3.15 3.09 2jnzA4 PHE 98 HB3 -0.06 0.09 -0.02 -0.04 3.06 3.03 2jnzA4 PHE 98 HD2 0.13 0.13 -0.14 -0.04 7.28 7.36 2jnzA4 PHE 98 HE2 0.09 -0.02 -0.02 -0.04 7.38 7.39 2jnzA4 PHE 98 HZ 0.04 -0.00 -0.09 -0.04 7.32 7.22 2jnzA4 SER 99 H 0.33 0.12 0.17 -0.55 8.46 8.54 2jnzA4 SER 99 HA 0.01 0.20 0.85 -0.75 4.49 4.79 2jnzA4 SER 99 HB2 0.20 -0.01 0.04 -0.04 3.95 4.13 2jnzA4 SER 99 HB3 0.09 0.01 0.07 -0.04 3.93 4.06 2jnzA4 ILE 100 H 0.09 0.16 0.15 -0.55 8.25 8.10 2jnzA4 ILE 100 HA 0.19 0.18 0.91 -0.75 4.18 4.71 2jnzA4 ILE 100 HB 0.08 -0.01 0.11 -0.04 1.89 2.02 2jnzA4 ILE 100 HG12 0.15 -0.03 -0.13 -0.04 1.49 1.43 2jnzA4 ILE 100 HG13 0.11 -0.01 -0.01 -0.04 1.21 1.26 2jnzA4 ILE 100 HG23 0.09 0.01 -0.16 -0.04 0.93 0.83 2jnzA4 ILE 100 HD13 0.23 0.06 -0.09 -0.04 0.88 1.04 2jnzA4 GLY 101 H 0.11 0.34 0.21 -0.55 8.43 8.54 2jnzA4 GLY 101 HA2 0.05 0.00 0.32 -0.51 4.01 3.87 2jnzA4 GLY 101 HA3 0.04 0.16 0.75 -0.51 4.01 4.45 2jnzA4 LYS 102 H 0.10 0.11 -0.12 -0.55 8.42 7.95 2jnzA4 LYS 102 HA -0.07 0.17 0.98 -0.75 4.32 4.64 2jnzA4 LYS 102 HB2 0.01 -0.02 -0.17 -0.04 1.87 1.64 2jnzA4 LYS 102 HB3 -0.05 0.02 0.01 -0.04 1.79 1.72 2jnzA4 LYS 102 HG2 -0.43 0.13 0.08 -0.04 1.46 1.20 2jnzA4 LYS 102 HG3 -0.13 -0.03 0.07 -0.04 1.46 1.34 2jnzA4 LYS 102 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.60 2jnzA4 LYS 102 HD3 -0.20 0.03 0.02 -0.04 1.68 1.48 2jnzA4 LYS 102 HE2 -0.01 -0.03 0.02 -0.04 2.99 2.93 2jnzA4 LYS 102 HE3 -0.21 0.05 0.03 -0.04 2.99 2.82 2jnzA4 THR 103 H -0.19 0.07 0.16 -0.55 8.28 7.77 2jnzA4 THR 103 HA -0.02 0.15 0.71 -0.75 4.39 4.47 2jnzA4 THR 103 HB -0.12 -0.02 0.04 -0.04 4.32 4.18 2jnzA4 THR 103 HG23 0.00 0.04 -0.03 -0.04 1.22 1.19 2jnzA4 TYR 104 H 0.11 0.31 0.27 -0.55 8.29 8.43 2jnzA4 TYR 104 HA 0.03 0.07 0.63 -0.75 4.56 4.54 2jnzA4 TYR 104 HB2 0.05 -0.10 -0.10 -0.04 3.06 2.87 2jnzA4 TYR 104 HB3 -0.03 0.16 0.06 -0.04 2.98 3.13 2jnzA4 TYR 104 HD2 0.06 -0.04 -0.02 -0.04 7.15 7.11 2jnzA4 TYR 104 HE2 0.09 -0.04 0.06 -0.04 6.85 6.92 2jnzA4 LYS 105 H 0.07 0.14 0.15 -0.55 8.42 8.22 2jnzA4 LYS 105 HA 0.23 0.09 0.89 -0.75 4.32 4.78 2jnzA4 LYS 105 HB2 -0.04 0.10 0.03 -0.04 1.87 1.92 2jnzA4 LYS 105 HB3 -0.02 0.45 0.39 -0.04 1.79 2.56 2jnzA4 LYS 105 HG2 0.03 -0.20 0.03 -0.04 1.46 1.27 2jnzA4 LYS 105 HG3 -0.00 -0.02 0.11 -0.04 1.46 1.50 2jnzA4 LYS 105 HD2 -0.04 0.10 0.01 -0.04 1.69 1.71 2jnzA4 LYS 105 HD3 -0.03 -0.07 -0.01 -0.04 1.68 1.53 2jnzA4 LYS 105 HE2 -0.04 0.13 0.00 -0.04 2.99 3.04 2jnzA4 LYS 105 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.87 2jnzA4 PRO 106 HA -0.11 0.09 0.43 -0.51 4.44 4.35 2jnzA4 PRO 106 HB2 -0.43 -0.11 -0.01 -0.04 2.28 1.68 2jnzA4 PRO 106 HB3 -0.57 0.00 0.06 -0.04 2.02 1.48 2jnzA4 PRO 106 HG2 -0.57 0.05 0.09 -0.04 2.03 1.55 2jnzA4 PRO 106 HG3 -1.75 0.01 0.02 -0.04 2.03 0.27 2jnzA4 PRO 106 HD2 -0.18 0.30 0.28 -0.04 3.68 4.05 2jnzA4 PRO 106 HD3 -0.05 0.09 0.10 -0.04 3.65 3.75 2jnzA4 GLU 107 H -0.02 0.19 0.18 -0.55 8.60 8.41 2jnzA4 GLU 107 HA -0.02 0.10 0.43 -0.75 4.29 4.05 2jnzA4 GLU 107 HB2 0.01 0.06 0.16 -0.04 2.09 2.29 2jnzA4 GLU 107 HB3 0.02 -0.06 0.07 -0.04 1.99 1.98 2jnzA4 GLU 107 HG2 0.01 0.01 -0.00 -0.04 2.34 2.32 2jnzA4 GLU 107 HG3 0.01 0.01 0.09 -0.04 2.34 2.40 2jnzA4 GLU 108 H -0.01 -0.06 -0.26 -0.55 8.60 7.73 2jnzA4 GLU 108 HA 0.01 0.11 0.29 -0.75 4.29 3.95 2jnzA4 GLU 108 HB2 0.10 0.02 0.06 -0.04 2.09 2.23 2jnzA4 GLU 108 HB3 0.08 0.02 0.08 -0.04 1.99 2.12 2jnzA4 GLU 108 HG2 0.10 0.02 0.05 -0.04 2.34 2.48 2jnzA4 GLU 108 HG3 0.06 -0.00 -0.02 -0.04 2.34 2.33