============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 2 0.840 41.423 -28.435 11.148 -99.200 -91.000 TYR 4 0.840 37.305 -37.331 7.612 -99.200 -91.000 PHE 6 1.000 33.747 -35.755 11.588 -99.200 -91.000 PHE 25 1.000 33.894 -29.242 21.879 -99.200 -91.000 TYR 30 0.840 37.317 -15.061 15.746 -99.200 -91.000 TYR 34 0.840 30.035 -7.227 14.699 -99.200 -91.000 PHE 42 1.000 32.487 -20.220 15.709 -99.200 -91.000 TRP 59 1.040 28.049 -22.851 14.980 -99.200 -91.000 TRP6 59 1.020 29.330 -24.365 13.765 -99.200 -91.000 PHE 67 1.000 13.903 -16.607 17.384 -99.200 -91.000 TYR 74 0.840 16.180 -25.646 16.923 -99.200 -91.000 TYR 75 0.840 14.477 -30.182 9.833 -99.200 -91.000 HIS 79 0.900 29.387 -33.025 9.744 -99.200 -91.000 TYR 85 0.840 16.852 -34.775 30.712 -99.200 -91.000 TYR 93 0.840 12.080 -36.613 29.443 -99.200 -91.000 TRP 99 1.040 12.095 -28.228 21.947 -99.200 -91.000 TRP6 99 1.020 13.483 -27.334 23.595 -99.200 -91.000 TYR 106 0.840 9.604 -32.149 10.198 -99.200 -91.000 PHE 136 1.000 12.258 -39.130 23.744 -99.200 -91.000 PHE 144 1.000 19.722 -40.846 29.826 -99.200 -91.000 PHE 157 1.000 31.024 -33.153 23.462 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jzaA1 GLU 4 HA -0.36 -0.07 0.19 -0.75 4.29 3.29 3jzaA1 GLU 4 HB2 -0.13 0.03 -0.03 -0.04 2.09 1.92 3jzaA1 GLU 4 HB3 -0.14 -0.03 0.03 -0.04 1.99 1.82 3jzaA1 GLU 4 HG2 -0.17 -0.03 0.03 -0.04 2.34 2.13 3jzaA1 GLU 4 HG3 -0.13 -0.00 -0.18 -0.04 2.34 1.99 3jzaA1 TYR 5 H -0.08 0.17 0.11 -0.55 8.29 7.93 3jzaA1 TYR 5 HA -0.06 0.18 1.02 -0.75 4.56 4.95 3jzaA1 TYR 5 HB2 -0.06 -0.03 -0.13 -0.04 3.06 2.80 3jzaA1 TYR 5 HB3 -0.07 0.08 0.06 -0.04 2.98 3.00 3jzaA1 TYR 5 HD2 -0.04 -0.03 -0.15 -0.04 7.15 6.90 3jzaA1 TYR 5 HE2 -0.03 -0.03 -0.09 -0.04 6.85 6.66 3jzaA1 ASP 6 H 0.04 0.37 0.36 -0.55 8.40 8.62 3jzaA1 ASP 6 HA -0.20 0.10 0.75 -0.75 4.63 4.53 3jzaA1 ASP 6 HB2 -0.02 0.09 0.16 -0.04 2.71 2.90 3jzaA1 ASP 6 HB3 -0.40 0.02 0.07 -0.04 2.70 2.34 3jzaA1 TYR 7 H -0.01 0.36 0.22 -0.55 8.29 8.30 3jzaA1 TYR 7 HA -0.05 0.20 0.81 -0.75 4.56 4.76 3jzaA1 TYR 7 HB2 -0.60 -0.08 -0.01 -0.04 3.06 2.33 3jzaA1 TYR 7 HB3 -0.58 0.02 -0.04 -0.04 2.98 2.33 3jzaA1 TYR 7 HD2 0.04 -0.03 -0.09 -0.04 7.15 7.03 3jzaA1 TYR 7 HE2 0.07 -0.02 -0.04 -0.04 6.85 6.83 3jzaA1 LEU 8 H 0.04 0.28 0.12 -0.55 8.37 8.27 3jzaA1 LEU 8 HA -0.22 0.25 0.82 -0.75 4.35 4.46 3jzaA1 LEU 8 HB2 -0.04 -0.00 -0.02 -0.04 1.64 1.53 3jzaA1 LEU 8 HB3 0.06 -0.00 0.13 -0.04 1.64 1.79 3jzaA1 LEU 8 HG -0.07 0.04 -0.06 -0.04 1.64 1.51 3jzaA1 LEU 8 HD13 0.02 -0.01 -0.05 -0.04 0.93 0.85 3jzaA1 LEU 8 HD23 0.17 -0.00 -0.37 -0.04 0.89 0.64 3jzaA1 PHE 9 H -0.09 0.80 0.30 -0.55 8.34 8.79 3jzaA1 PHE 9 HA -0.53 0.18 1.00 -0.75 4.62 4.51 3jzaA1 PHE 9 HB2 -0.02 -0.03 0.07 -0.04 3.15 3.14 3jzaA1 PHE 9 HB3 -0.07 0.02 -0.03 -0.04 3.06 2.94 3jzaA1 PHE 9 HD2 -0.28 0.06 -0.22 -0.04 7.28 6.81 3jzaA1 PHE 9 HE2 -0.14 0.06 -0.08 -0.04 7.38 7.17 3jzaA1 PHE 9 HZ -0.58 0.03 -0.10 -0.04 7.32 6.62 3jzaA1 LYS 10 H 0.91 0.16 0.24 -0.55 8.42 9.17 3jzaA1 LYS 10 HA 0.48 0.28 0.91 -0.75 4.32 5.24 3jzaA1 LYS 10 HB2 0.23 -0.12 0.24 -0.04 1.87 2.18 3jzaA1 LYS 10 HB3 0.16 0.10 0.08 -0.04 1.79 2.09 3jzaA1 LYS 10 HG2 0.44 0.00 -0.03 -0.04 1.46 1.83 3jzaA1 LYS 10 HG3 0.37 -0.04 -0.12 -0.04 1.46 1.62 3jzaA1 LYS 10 HD2 0.02 0.03 0.01 -0.04 1.69 1.71 3jzaA1 LYS 10 HD3 -0.14 0.05 0.03 -0.04 1.68 1.58 3jzaA1 LYS 10 HE2 0.14 -0.04 -0.04 -0.04 2.99 3.01 3jzaA1 LYS 10 HE3 0.21 0.04 -0.02 -0.04 2.99 3.18 3jzaA1 LEU 11 H 0.39 0.77 0.50 -0.55 8.37 9.48 3jzaA1 LEU 11 HA 0.21 0.30 1.10 -0.75 4.35 5.21 3jzaA1 LEU 11 HB2 0.18 -0.09 0.03 -0.04 1.64 1.71 3jzaA1 LEU 11 HB3 0.23 0.04 -0.10 -0.04 1.64 1.76 3jzaA1 LEU 11 HG 0.27 0.03 -0.26 -0.04 1.64 1.64 3jzaA1 LEU 11 HD13 0.38 -0.01 -0.19 -0.04 0.93 1.07 3jzaA1 LEU 11 HD23 0.23 0.02 -0.31 -0.04 0.89 0.79 3jzaA1 LEU 12 H 0.14 0.74 0.41 -0.55 8.37 9.11 3jzaA1 LEU 12 HA 0.17 0.13 1.02 -0.75 4.35 4.92 3jzaA1 LEU 12 HB2 0.03 0.01 -0.00 -0.04 1.64 1.63 3jzaA1 LEU 12 HB3 0.08 0.01 0.18 -0.04 1.64 1.87 3jzaA1 LEU 12 HG 0.04 -0.01 -0.10 -0.04 1.64 1.53 3jzaA1 LEU 12 HD13 -0.09 -0.01 0.05 -0.04 0.93 0.84 3jzaA1 LEU 12 HD23 -0.02 0.00 0.01 -0.04 0.89 0.84 3jzaA1 LEU 13 H 0.14 0.76 0.33 -0.55 8.37 9.05 3jzaA1 LEU 13 HA 0.12 0.21 0.95 -0.75 4.35 4.88 3jzaA1 LEU 13 HB2 0.08 -0.04 -0.10 -0.04 1.64 1.54 3jzaA1 LEU 13 HB3 0.08 -0.02 0.17 -0.04 1.64 1.84 3jzaA1 LEU 13 HG 0.09 -0.04 -0.25 -0.04 1.64 1.41 3jzaA1 LEU 13 HD13 0.11 0.05 -0.06 -0.04 0.93 0.99 3jzaA1 LEU 13 HD23 0.06 -0.02 -0.14 -0.04 0.89 0.74 3jzaA1 ILE 14 H 0.14 0.88 0.41 -0.55 8.25 9.13 3jzaA1 ILE 14 HA 0.14 0.10 0.90 -0.75 4.18 4.55 3jzaA1 ILE 14 HB 0.21 0.02 0.13 -0.04 1.89 2.21 3jzaA1 ILE 14 HG12 0.22 0.01 -0.08 -0.04 1.49 1.59 3jzaA1 ILE 14 HG13 0.16 -0.01 -0.32 -0.04 1.21 1.00 3jzaA1 ILE 14 HG23 0.21 -0.02 -0.13 -0.04 0.93 0.95 3jzaA1 ILE 14 HD13 0.27 0.02 -0.07 -0.04 0.88 1.06 3jzaA1 GLY 15 H 0.13 0.28 0.13 -0.55 8.43 8.42 3jzaA1 GLY 15 HA2 0.31 0.08 0.38 -0.51 4.01 4.27 3jzaA1 GLY 15 HA3 0.17 0.05 0.49 -0.51 4.01 4.21 3jzaA1 ASP 16 H 0.28 0.16 0.13 -0.55 8.40 8.42 3jzaA1 ASP 16 HA 0.14 0.08 0.59 -0.75 4.63 4.68 3jzaA1 ASP 16 HB2 0.21 -0.04 0.11 -0.04 2.71 2.95 3jzaA1 ASP 16 HB3 0.14 0.16 0.10 -0.04 2.70 3.05 3jzaA1 SER 17 H 0.07 0.14 0.16 -0.55 8.46 8.28 3jzaA1 SER 17 HA 0.05 0.01 0.71 -0.75 4.49 4.51 3jzaA1 SER 17 HB2 0.04 0.03 0.10 -0.04 3.95 4.09 3jzaA1 SER 17 HB3 0.03 0.02 0.04 -0.04 3.93 3.98 3jzaA1 GLY 18 H 0.04 0.09 0.16 -0.55 8.43 8.18 3jzaA1 GLY 18 HA2 0.03 0.03 0.31 -0.51 4.01 3.87 3jzaA1 GLY 18 HA3 0.04 0.18 0.38 -0.51 4.01 4.10 3jzaA1 VAL 19 H 0.06 0.16 -0.23 -0.55 8.24 7.67 3jzaA1 VAL 19 HA 0.04 0.17 0.77 -0.75 4.13 4.37 3jzaA1 VAL 19 HB 0.07 -0.04 -0.24 -0.04 2.12 1.86 3jzaA1 VAL 19 HG13 0.11 0.03 -0.23 -0.04 0.97 0.84 3jzaA1 VAL 19 HG23 0.09 0.09 -0.23 -0.04 0.95 0.86 3jzaA1 GLY 20 H 0.04 -0.09 -0.02 -0.55 8.43 7.82 3jzaA1 GLY 20 HA2 0.03 0.01 0.23 -0.51 4.01 3.76 3jzaA1 GLY 20 HA3 0.02 0.19 0.36 -0.51 4.01 4.07 3jzaA1 LYS 21 H 0.05 0.03 -0.03 -0.55 8.42 7.92 3jzaA1 LYS 21 HA 0.06 0.16 0.19 -0.75 4.32 3.96 3jzaA1 LYS 21 HB2 0.05 -0.07 -0.00 -0.04 1.87 1.80 3jzaA1 LYS 21 HB3 0.05 0.09 -0.16 -0.04 1.79 1.73 3jzaA1 LYS 21 HG2 0.08 0.07 -0.16 -0.04 1.46 1.41 3jzaA1 LYS 21 HG3 0.08 -0.06 -0.13 -0.04 1.46 1.31 3jzaA1 LYS 21 HD2 0.07 0.02 -0.15 -0.04 1.69 1.59 3jzaA1 LYS 21 HD3 0.10 0.01 -0.25 -0.04 1.68 1.50 3jzaA1 LYS 21 HE2 0.08 0.16 -0.29 -0.04 2.99 2.90 3jzaA1 LYS 21 HE3 0.05 -0.12 -0.10 -0.04 2.99 2.78 3jzaA1 SER 22 H 0.03 0.00 -0.28 -0.55 8.46 7.67 3jzaA1 SER 22 HA 0.03 0.12 0.32 -0.75 4.49 4.20 3jzaA1 SER 22 HB2 0.02 0.08 -0.05 -0.04 3.95 3.97 3jzaA1 SER 22 HB3 0.02 0.02 0.04 -0.04 3.93 3.97 3jzaA1 CYS 23 H 0.04 0.19 -0.35 -0.55 8.50 7.83 3jzaA1 CYS 23 HA 0.04 0.01 0.29 -0.75 4.58 4.16 3jzaA1 CYS 23 HB2 0.03 0.14 -0.06 -0.04 2.97 3.03 3jzaA1 CYS 23 HB3 0.03 0.02 0.02 -0.04 2.97 2.99 3jzaA1 LEU 24 H 0.08 0.60 -0.58 -0.55 8.37 7.92 3jzaA1 LEU 24 HA 0.19 0.12 0.77 -0.75 4.35 4.67 3jzaA1 LEU 24 HB2 0.12 0.16 -0.00 -0.04 1.64 1.88 3jzaA1 LEU 24 HB3 0.29 -0.03 0.01 -0.04 1.64 1.87 3jzaA1 LEU 24 HG 0.07 -0.02 -0.10 -0.04 1.64 1.55 3jzaA1 LEU 24 HD13 0.04 -0.04 -0.29 -0.04 0.93 0.60 3jzaA1 LEU 24 HD23 0.02 -0.01 -0.15 -0.04 0.89 0.72 3jzaA1 LEU 25 H 0.09 0.64 -0.15 -0.55 8.37 8.41 3jzaA1 LEU 25 HA 0.12 0.18 0.84 -0.75 4.35 4.73 3jzaA1 LEU 25 HB2 0.03 0.08 0.04 -0.04 1.64 1.75 3jzaA1 LEU 25 HB3 -0.01 -0.02 0.07 -0.04 1.64 1.65 3jzaA1 LEU 25 HG 0.02 0.09 -0.21 -0.04 1.64 1.50 3jzaA1 LEU 25 HD13 -0.05 -0.02 -0.14 -0.04 0.93 0.68 3jzaA1 LEU 25 HD23 -0.20 0.04 -0.28 -0.04 0.89 0.41 3jzaA1 LEU 26 H 0.11 0.16 -0.19 -0.55 8.37 7.90 3jzaA1 LEU 26 HA 0.05 0.15 0.45 -0.75 4.35 4.25 3jzaA1 LEU 26 HB2 0.06 -0.02 0.02 -0.04 1.64 1.66 3jzaA1 LEU 26 HB3 0.03 0.00 0.05 -0.04 1.64 1.69 3jzaA1 LEU 26 HG 0.06 0.04 0.00 -0.04 1.64 1.69 3jzaA1 LEU 26 HD13 0.03 -0.01 0.01 -0.04 0.93 0.92 3jzaA1 LEU 26 HD23 0.03 -0.00 -0.06 -0.04 0.89 0.82 3jzaA1 ARG 27 H 0.09 0.07 -0.32 -0.55 8.46 7.74 3jzaA1 ARG 27 HA -0.06 0.20 0.78 -0.75 4.34 4.51 3jzaA1 ARG 27 HB2 -0.14 -0.00 -0.04 -0.04 1.90 1.67 3jzaA1 ARG 27 HB3 -0.20 0.02 0.10 -0.04 1.80 1.67 3jzaA1 ARG 27 HG2 0.01 -0.08 -0.16 -0.04 1.67 1.40 3jzaA1 ARG 27 HG3 -0.01 -0.05 -0.05 -0.04 1.67 1.52 3jzaA1 ARG 27 HD2 -0.03 0.12 -0.06 -0.04 3.22 3.20 3jzaA1 ARG 27 HD3 -0.02 -0.05 -0.05 -0.04 3.22 3.06 3jzaA1 PHE 28 H 0.22 0.25 -0.37 -0.55 8.34 7.89 3jzaA1 PHE 28 HA -0.10 0.25 0.84 -0.75 4.62 4.86 3jzaA1 PHE 28 HB2 -0.09 0.08 -0.01 -0.04 3.15 3.08 3jzaA1 PHE 28 HB3 -0.09 -0.12 -0.09 -0.04 3.06 2.72 3jzaA1 PHE 28 HD2 -0.19 -0.07 -0.29 -0.04 7.28 6.70 3jzaA1 PHE 28 HE2 -0.83 0.01 -0.22 -0.04 7.38 6.30 3jzaA1 PHE 28 HZ -0.63 -0.01 -0.18 -0.04 7.32 6.46 3jzaA1 ALA 29 H 0.07 0.60 0.37 -0.55 8.40 8.90 3jzaA1 ALA 29 HA 0.02 0.20 0.97 -0.75 4.34 4.77 3jzaA1 ALA 29 HB3 -0.01 0.02 -0.00 -0.04 1.41 1.37 3jzaA1 ASP 30 H -0.01 0.15 0.20 -0.55 8.40 8.19 3jzaA1 ASP 30 HA -0.05 0.10 0.63 -0.75 4.63 4.55 3jzaA1 ASP 30 HB2 -0.02 -0.03 0.14 -0.04 2.71 2.76 3jzaA1 ASP 30 HB3 -0.03 0.10 0.11 -0.04 2.70 2.84 3jzaA1 ASP 31 H -0.03 0.11 0.18 -0.55 8.40 8.11 3jzaA1 ASP 31 HA -0.07 0.14 0.66 -0.75 4.63 4.61 3jzaA1 ASP 31 HB2 0.06 0.01 0.08 -0.04 2.71 2.82 3jzaA1 ASP 31 HB3 -0.24 -0.02 -0.08 -0.04 2.70 2.32 3jzaA1 THR 32 H -0.24 0.17 0.11 -0.55 8.28 7.77 3jzaA1 THR 32 HA -0.06 0.16 0.72 -0.75 4.39 4.46 3jzaA1 THR 32 HB -0.06 0.02 -0.01 -0.04 4.32 4.22 3jzaA1 THR 32 HG23 -0.04 0.04 -0.09 -0.04 1.22 1.08 3jzaA1 TYR 33 H 0.09 0.24 0.16 -0.55 8.29 8.23 3jzaA1 TYR 33 HA 0.01 0.22 1.08 -0.75 4.56 5.11 3jzaA1 TYR 33 HB2 -0.02 0.06 -0.02 -0.04 3.06 3.04 3jzaA1 TYR 33 HB3 0.00 -0.16 0.01 -0.04 2.98 2.79 3jzaA1 TYR 33 HD2 -0.01 0.00 -0.09 -0.04 7.15 7.01 3jzaA1 TYR 33 HE2 -0.02 0.02 -0.10 -0.04 6.85 6.71 3jzaA1 THR 34 H 0.12 0.12 0.16 -0.55 8.28 8.13 3jzaA1 THR 34 HA 0.06 0.31 0.86 -0.75 4.39 4.87 3jzaA1 THR 34 HB 0.04 0.03 0.11 -0.04 4.32 4.45 3jzaA1 THR 34 HG23 0.02 0.03 -0.05 -0.04 1.22 1.18 3jzaA1 GLU 35 H 0.19 0.00 0.10 -0.55 8.60 8.35 3jzaA1 GLU 35 HA 0.07 0.08 0.51 -0.75 4.29 4.20 3jzaA1 GLU 35 HB2 0.15 0.10 0.15 -0.04 2.09 2.45 3jzaA1 GLU 35 HB3 0.04 -0.04 0.12 -0.04 1.99 2.08 3jzaA1 GLU 35 HG2 0.06 0.07 0.01 -0.04 2.34 2.44 3jzaA1 GLU 35 HG3 0.08 -0.23 -0.12 -0.04 2.34 2.03 3jzaA1 SER 36 H 0.06 0.17 0.23 -0.55 8.46 8.38 3jzaA1 SER 36 HA 0.03 0.15 0.24 -0.75 4.49 4.15 3jzaA1 SER 36 HB2 0.06 -0.05 0.14 -0.04 3.95 4.06 3jzaA1 SER 36 HB3 0.05 0.06 0.03 -0.04 3.93 4.02 3jzaA1 TYR 37 H 0.15 0.06 -0.12 -0.55 8.29 7.83 3jzaA1 TYR 37 HA -0.02 0.14 0.29 -0.75 4.56 4.21 3jzaA1 TYR 37 HB2 -0.01 0.03 0.08 -0.04 3.06 3.11 3jzaA1 TYR 37 HB3 -0.03 -0.05 0.07 -0.04 2.98 2.93 3jzaA1 TYR 37 HD2 -0.03 -0.02 -0.05 -0.04 7.15 7.01 3jzaA1 TYR 37 HE2 -0.02 0.02 -0.04 -0.04 6.85 6.78 3jzaA1 ILE 38 H -0.02 0.03 -0.25 -0.55 8.25 7.45 3jzaA1 ILE 38 HA -0.34 0.15 0.42 -0.75 4.18 3.67 3jzaA1 ILE 38 HB -0.30 0.05 0.02 -0.04 1.89 1.61 3jzaA1 ILE 38 HG12 -0.24 0.08 -0.02 -0.04 1.49 1.27 3jzaA1 ILE 38 HG13 -0.07 -0.11 0.00 -0.04 1.21 1.00 3jzaA1 ILE 38 HG23 -0.82 0.03 -0.15 -0.04 0.93 -0.06 3jzaA1 ILE 38 HD13 -0.41 -0.00 -0.01 -0.04 0.88 0.41 3jzaA1 SER 39 H -0.07 0.50 -0.26 -0.55 8.46 8.09 3jzaA1 SER 39 HA -0.05 0.00 0.30 -0.75 4.49 3.98 3jzaA1 SER 39 HB2 -0.00 0.00 0.01 -0.04 3.95 3.91 3jzaA1 SER 39 HB3 0.02 0.00 -0.14 -0.04 3.93 3.77 3jzaA1 THR 40 H -0.12 0.35 -0.37 -0.55 8.28 7.59 3jzaA1 THR 40 HA -0.06 0.06 0.49 -0.75 4.39 4.13 3jzaA1 THR 40 HB -0.06 -0.05 0.08 -0.04 4.32 4.25 3jzaA1 THR 40 HG23 -0.02 0.07 0.05 -0.04 1.22 1.28 3jzaA1 ILE 41 H -0.22 0.22 -0.19 -0.55 8.25 7.51 3jzaA1 ILE 41 HA -0.12 0.17 1.03 -0.75 4.18 4.50 3jzaA1 ILE 41 HB -0.26 -0.05 -0.14 -0.04 1.89 1.41 3jzaA1 ILE 41 HG12 -0.13 0.02 -0.09 -0.04 1.49 1.25 3jzaA1 ILE 41 HG13 -0.10 -0.01 0.12 -0.04 1.21 1.18 3jzaA1 ILE 41 HG23 -0.44 0.10 0.04 -0.04 0.93 0.60 3jzaA1 ILE 41 HD13 -0.08 -0.03 -0.01 -0.04 0.88 0.72 3jzaA1 GLY 42 H -0.20 0.54 0.28 -0.55 8.43 8.50 3jzaA1 GLY 42 HA2 -0.16 -0.01 0.36 -0.51 4.01 3.68 3jzaA1 GLY 42 HA3 -0.13 0.13 0.60 -0.51 4.01 4.10 3jzaA1 VAL 43 H -0.21 0.22 0.24 -0.55 8.24 7.94 3jzaA1 VAL 43 HA -0.17 0.19 0.84 -0.75 4.13 4.23 3jzaA1 VAL 43 HB -0.66 -0.12 0.17 -0.04 2.12 1.47 3jzaA1 VAL 43 HG13 -0.31 0.00 -0.17 -0.04 0.97 0.45 3jzaA1 VAL 43 HG23 -0.78 0.01 -0.00 -0.04 0.95 0.14 3jzaA1 ASP 44 H -0.11 0.11 0.16 -0.55 8.40 8.02 3jzaA1 ASP 44 HA -0.07 0.26 0.85 -0.75 4.63 4.91 3jzaA1 ASP 44 HB2 0.09 0.26 0.11 -0.04 2.71 3.13 3jzaA1 ASP 44 HB3 0.04 0.00 0.05 -0.04 2.70 2.75 3jzaA1 PHE 45 H -0.69 0.03 -0.02 -0.55 8.34 7.10 3jzaA1 PHE 45 HA -0.33 0.36 1.19 -0.75 4.62 5.09 3jzaA1 PHE 45 HB2 -1.03 0.10 -0.03 -0.04 3.15 2.15 3jzaA1 PHE 45 HB3 -1.57 -0.06 -0.09 -0.04 3.06 1.30 3jzaA1 PHE 45 HD2 -0.27 0.02 -0.21 -0.04 7.28 6.78 3jzaA1 PHE 45 HE2 0.02 -0.00 -0.04 -0.04 7.38 7.31 3jzaA1 PHE 45 HZ 0.14 -0.00 -0.04 -0.04 7.32 7.37 3jzaA1 LYS 46 H -0.15 0.60 0.39 -0.55 8.42 8.70 3jzaA1 LYS 46 HA -0.02 0.15 0.78 -0.75 4.32 4.47 3jzaA1 LYS 46 HB2 -0.12 -0.03 -0.01 -0.04 1.87 1.67 3jzaA1 LYS 46 HB3 0.08 0.01 -0.06 -0.04 1.79 1.77 3jzaA1 LYS 46 HG2 -0.07 0.02 -0.21 -0.04 1.46 1.16 3jzaA1 LYS 46 HG3 -0.11 -0.08 -0.55 -0.04 1.46 0.69 3jzaA1 LYS 46 HD2 -0.05 -0.03 -0.13 -0.04 1.69 1.44 3jzaA1 LYS 46 HD3 0.02 0.13 -0.27 -0.04 1.68 1.51 3jzaA1 LYS 46 HE2 -0.06 -0.01 -0.14 -0.04 2.99 2.74 3jzaA1 LYS 46 HE3 -0.02 -0.04 -0.10 -0.04 2.99 2.79 3jzaA1 ILE 47 H 0.10 0.69 0.40 -0.55 8.25 8.89 3jzaA1 ILE 47 HA 0.16 0.37 1.22 -0.75 4.18 5.18 3jzaA1 ILE 47 HB -0.01 0.06 0.08 -0.04 1.89 1.98 3jzaA1 ILE 47 HG12 0.04 0.01 -0.08 -0.04 1.49 1.41 3jzaA1 ILE 47 HG13 0.01 -0.01 -0.20 -0.04 1.21 0.97 3jzaA1 ILE 47 HG23 0.05 -0.03 -0.21 -0.04 0.93 0.70 3jzaA1 ILE 47 HD13 0.01 -0.01 -0.10 -0.04 0.88 0.74 3jzaA1 ARG 48 H -0.03 0.63 0.45 -0.55 8.46 8.96 3jzaA1 ARG 48 HA -0.11 0.07 0.42 -0.75 4.34 3.97 3jzaA1 ARG 48 HB2 -0.28 0.02 0.18 -0.04 1.90 1.78 3jzaA1 ARG 48 HB3 -0.41 0.19 0.19 -0.04 1.80 1.73 3jzaA1 ARG 48 HG2 -0.59 -0.04 -0.09 -0.04 1.67 0.91 3jzaA1 ARG 48 HG3 -0.35 -0.06 -0.21 -0.04 1.67 1.01 3jzaA1 ARG 48 HD2 -1.67 0.10 -0.30 -0.04 3.22 1.31 3jzaA1 ARG 48 HD3 -1.36 -0.07 -0.19 -0.04 3.22 1.55 3jzaA1 THR 49 H -0.10 0.24 0.22 -0.55 8.28 8.09 3jzaA1 THR 49 HA -0.10 0.31 0.99 -0.75 4.39 4.83 3jzaA1 THR 49 HB 0.00 -0.03 0.10 -0.04 4.32 4.35 3jzaA1 THR 49 HG23 0.09 0.00 -0.11 -0.04 1.22 1.16 3jzaA1 ILE 50 H -0.07 0.67 0.37 -0.55 8.25 8.67 3jzaA1 ILE 50 HA -0.04 0.19 0.86 -0.75 4.18 4.44 3jzaA1 ILE 50 HB -0.02 -0.03 0.08 -0.04 1.89 1.88 3jzaA1 ILE 50 HG12 -0.06 0.06 -0.06 -0.04 1.49 1.39 3jzaA1 ILE 50 HG13 -0.03 -0.06 -0.29 -0.04 1.21 0.79 3jzaA1 ILE 50 HG23 -0.09 0.01 -0.25 -0.04 0.93 0.56 3jzaA1 ILE 50 HD13 0.02 0.01 -0.15 -0.04 0.88 0.72 3jzaA1 GLU 51 H -0.01 0.22 0.15 -0.55 8.60 8.42 3jzaA1 GLU 51 HA 0.02 0.00 0.94 -0.75 4.29 4.50 3jzaA1 GLU 51 HB2 0.01 0.00 0.06 -0.04 2.09 2.11 3jzaA1 GLU 51 HB3 0.01 -0.01 -0.11 -0.04 1.99 1.85 3jzaA1 GLU 51 HG2 0.00 -0.11 -0.33 -0.04 2.34 1.86 3jzaA1 GLU 51 HG3 0.00 0.00 -0.09 -0.04 2.34 2.21 3jzaA1 LEU 52 H 0.03 0.74 0.22 -0.55 8.37 8.81 3jzaA1 LEU 52 HA 0.02 0.12 0.71 -0.75 4.35 4.45 3jzaA1 LEU 52 HB2 0.03 0.05 0.05 -0.04 1.64 1.73 3jzaA1 LEU 52 HB3 0.03 0.05 0.01 -0.04 1.64 1.69 3jzaA1 LEU 52 HG 0.02 -0.10 -0.42 -0.04 1.64 1.10 3jzaA1 LEU 52 HD13 0.06 0.02 -0.17 -0.04 0.93 0.80 3jzaA1 LEU 52 HD23 0.02 0.03 0.08 -0.04 0.89 0.98 3jzaA1 ASP 53 H 0.02 0.18 0.08 -0.55 8.40 8.14 3jzaA1 ASP 53 HA 0.03 0.05 0.31 -0.75 4.63 4.26 3jzaA1 ASP 53 HB2 0.05 0.19 -0.11 -0.04 2.71 2.79 3jzaA1 ASP 53 HB3 0.04 0.04 0.16 -0.04 2.70 2.90 3jzaA1 GLY 54 H 0.03 -0.00 -0.36 -0.55 8.43 7.55 3jzaA1 GLY 54 HA2 0.02 -0.03 0.22 -0.51 4.01 3.72 3jzaA1 GLY 54 HA3 0.03 0.17 0.50 -0.51 4.01 4.20 3jzaA1 LYS 55 H 0.06 0.42 -0.43 -0.55 8.42 7.91 3jzaA1 LYS 55 HA 0.06 0.16 0.84 -0.75 4.32 4.62 3jzaA1 LYS 55 HB2 0.18 0.08 0.04 -0.04 1.87 2.14 3jzaA1 LYS 55 HB3 0.26 -0.03 -0.04 -0.04 1.79 1.94 3jzaA1 LYS 55 HG2 0.11 0.11 -0.21 -0.04 1.46 1.43 3jzaA1 LYS 55 HG3 0.27 0.02 -0.05 -0.04 1.46 1.65 3jzaA1 LYS 55 HD2 0.06 -0.01 -0.01 -0.04 1.69 1.69 3jzaA1 LYS 55 HD3 0.05 0.01 -0.04 -0.04 1.68 1.66 3jzaA1 LYS 55 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.93 3jzaA1 LYS 55 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 3jzaA1 THR 56 H 0.05 0.17 0.21 -0.55 8.28 8.16 3jzaA1 THR 56 HA 0.04 0.17 0.81 -0.75 4.39 4.66 3jzaA1 THR 56 HB 0.06 -0.07 0.30 -0.04 4.32 4.56 3jzaA1 THR 56 HG23 0.15 0.02 -0.02 -0.04 1.22 1.33 3jzaA1 ILE 57 H -0.01 0.79 0.42 -0.55 8.25 8.91 3jzaA1 ILE 57 HA -0.14 0.23 1.06 -0.75 4.18 4.58 3jzaA1 ILE 57 HB -0.12 -0.07 0.07 -0.04 1.89 1.73 3jzaA1 ILE 57 HG12 -0.23 0.02 -0.17 -0.04 1.49 1.08 3jzaA1 ILE 57 HG13 0.02 -0.05 -0.56 -0.04 1.21 0.58 3jzaA1 ILE 57 HG23 -0.61 -0.02 -0.36 -0.04 0.93 -0.10 3jzaA1 ILE 57 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.67 3jzaA1 LYS 58 H -0.40 0.62 0.34 -0.55 8.42 8.43 3jzaA1 LYS 58 HA -0.33 0.22 1.04 -0.75 4.32 4.50 3jzaA1 LYS 58 HB2 -1.67 -0.00 0.09 -0.04 1.87 0.24 3jzaA1 LYS 58 HB3 -0.64 -0.03 0.22 -0.04 1.79 1.30 3jzaA1 LYS 58 HG2 -0.23 -0.06 -0.34 -0.04 1.46 0.78 3jzaA1 LYS 58 HG3 -0.28 0.12 0.02 -0.04 1.46 1.28 3jzaA1 LYS 58 HD2 -0.45 0.01 -0.06 -0.04 1.69 1.15 3jzaA1 LYS 58 HD3 -0.33 -0.02 -0.06 -0.04 1.68 1.24 3jzaA1 LYS 58 HE2 -0.12 -0.01 -0.12 -0.04 2.99 2.70 3jzaA1 LYS 58 HE3 -0.08 -0.01 -0.07 -0.04 2.99 2.79 3jzaA1 LEU 59 H -0.12 0.61 0.34 -0.55 8.37 8.65 3jzaA1 LEU 59 HA 0.08 0.25 0.94 -0.75 4.35 4.87 3jzaA1 LEU 59 HB2 0.04 -0.05 0.08 -0.04 1.64 1.67 3jzaA1 LEU 59 HB3 0.26 0.01 -0.06 -0.04 1.64 1.81 3jzaA1 LEU 59 HG -0.05 0.01 -0.19 -0.04 1.64 1.36 3jzaA1 LEU 59 HD13 -0.01 -0.01 -0.15 -0.04 0.93 0.72 3jzaA1 LEU 59 HD23 0.18 0.01 -0.15 -0.04 0.89 0.89 3jzaA1 GLN 60 H 0.13 0.71 0.30 -0.55 8.47 9.07 3jzaA1 GLN 60 HA -0.08 0.27 1.00 -0.75 4.36 4.80 3jzaA1 GLN 60 HB2 -0.11 -0.03 -0.14 -0.04 2.15 1.83 3jzaA1 GLN 60 HB3 0.03 -0.01 0.10 -0.04 2.02 2.10 3jzaA1 GLN 60 HG2 -1.63 -0.03 -0.13 -0.04 2.40 0.57 3jzaA1 GLN 60 HG3 -0.48 0.06 -0.03 -0.04 2.39 1.91 3jzaA1 GLN 60 HE21 -0.52 -0.01 -0.06 -0.04 6.97 6.34 3jzaA1 GLN 60 HE22 -1.94 -0.04 -0.09 -0.04 7.69 5.59 3jzaA1 ILE 61 H -0.21 0.69 0.34 -0.55 8.25 8.51 3jzaA1 ILE 61 HA 0.13 0.26 1.03 -0.75 4.18 4.85 3jzaA1 ILE 61 HB -0.29 -0.02 -0.14 -0.04 1.89 1.40 3jzaA1 ILE 61 HG12 -0.12 -0.04 -0.34 -0.04 1.49 0.95 3jzaA1 ILE 61 HG13 0.05 0.06 -0.25 -0.04 1.21 1.02 3jzaA1 ILE 61 HG23 -0.98 0.01 -0.04 -0.04 0.93 -0.11 3jzaA1 ILE 61 HD13 -0.12 -0.00 -0.20 -0.04 0.88 0.52 3jzaA1 TRP 62 H 0.47 0.81 0.39 -0.55 7.97 9.10 3jzaA1 TRP 62 HA 0.11 0.15 0.87 -0.75 4.62 5.00 3jzaA1 TRP 62 HB2 0.01 0.10 0.26 -0.04 3.23 3.56 3jzaA1 TRP 62 HB3 0.03 -0.06 0.02 -0.04 3.23 3.18 3jzaA1 TRP 62 HD1 0.12 -0.06 -0.08 -0.04 7.22 7.15 3jzaA1 TRP 62 HE1 0.00 -0.03 -0.05 -0.04 10.20 10.08 3jzaA1 TRP 62 HE3 0.01 0.19 0.02 -0.04 7.59 7.77 3jzaA1 TRP 62 HZ2 -0.36 -0.02 -0.05 -0.04 7.44 6.97 3jzaA1 TRP 62 HZ3 -0.01 -0.00 0.05 -0.04 7.13 7.13 3jzaA1 TRP 62 HH2 -0.14 0.00 -0.05 -0.04 7.19 6.95 3jzaA1 ASP 63 H 0.08 0.65 0.26 -0.55 8.40 8.83 3jzaA1 ASP 63 HA 0.10 0.24 0.89 -0.75 4.63 5.11 3jzaA1 ASP 63 HB2 0.03 -0.03 0.04 -0.04 2.71 2.70 3jzaA1 ASP 63 HB3 0.02 0.05 0.20 -0.04 2.70 2.93 3jzaA1 THR 64 H 0.09 0.28 -0.01 -0.55 8.28 8.09 3jzaA1 THR 64 HA 0.18 -0.03 -0.13 -0.75 4.39 3.67 3jzaA1 THR 64 HB -0.02 -0.02 0.10 -0.04 4.32 4.33 3jzaA1 THR 64 HG23 0.00 0.05 -0.05 -0.04 1.22 1.19 3jzaA1 ALA 65 H 0.10 0.06 0.17 -0.55 8.40 8.18 3jzaA1 ALA 65 HA 0.04 0.06 0.51 -0.75 4.34 4.20 3jzaA1 ALA 65 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 3jzaA1 GLY 66 H 0.04 0.12 0.19 -0.55 8.43 8.23 3jzaA1 GLY 66 HA2 0.03 -0.02 0.35 -0.51 4.01 3.86 3jzaA1 GLY 66 HA3 0.12 0.18 0.47 -0.51 4.01 4.27 3jzaA1 GLN 67 H 0.04 0.44 -0.34 -0.55 8.47 8.07 3jzaA1 GLN 67 HA 0.10 0.10 0.10 -0.75 4.36 3.90 3jzaA1 GLN 67 HB2 0.04 0.02 0.03 -0.04 2.15 2.20 3jzaA1 GLN 67 HB3 -0.01 0.06 0.05 -0.04 2.02 2.08 3jzaA1 GLN 67 HG2 0.04 0.08 0.08 -0.04 2.40 2.56 3jzaA1 GLN 67 HG3 0.02 -0.05 -0.14 -0.04 2.39 2.18 3jzaA1 GLN 67 HE21 0.08 0.44 0.24 -0.04 6.97 7.68 3jzaA1 GLN 67 HE22 0.06 0.11 -0.08 -0.04 7.69 7.74 3jzaA1 GLU 68 H -0.00 0.04 -0.28 -0.55 8.60 7.82 3jzaA1 GLU 68 HA -0.04 0.09 0.31 -0.75 4.29 3.89 3jzaA1 GLU 68 HB2 0.02 -0.02 0.10 -0.04 2.09 2.15 3jzaA1 GLU 68 HB3 0.02 -0.02 0.09 -0.04 1.99 2.04 3jzaA1 GLU 68 HG2 -0.04 -0.05 -0.12 -0.04 2.34 2.09 3jzaA1 GLU 68 HG3 -0.04 0.07 -0.28 -0.04 2.34 2.05 3jzaA1 ARG 69 H -0.19 0.45 -0.42 -0.55 8.46 7.75 3jzaA1 ARG 69 HA -0.27 0.13 0.90 -0.75 4.34 4.35 3jzaA1 ARG 69 HB2 -1.23 0.15 0.06 -0.04 1.90 0.83 3jzaA1 ARG 69 HB3 -0.87 -0.04 0.07 -0.04 1.80 0.92 3jzaA1 ARG 69 HG2 -0.18 -0.05 0.03 -0.04 1.67 1.42 3jzaA1 ARG 69 HG3 -0.23 -0.01 0.03 -0.04 1.67 1.42 3jzaA1 ARG 69 HD2 -0.16 0.02 0.01 -0.04 3.22 3.05 3jzaA1 ARG 69 HD3 -0.15 0.01 -0.20 -0.04 3.22 2.84 3jzaA1 PHE 70 H -0.11 0.43 -0.23 -0.55 8.34 7.88 3jzaA1 PHE 70 HA -0.01 0.07 0.85 -0.75 4.62 4.78 3jzaA1 PHE 70 HB2 0.01 0.04 0.18 -0.04 3.15 3.34 3jzaA1 PHE 70 HB3 0.01 -0.03 0.08 -0.04 3.06 3.08 3jzaA1 PHE 70 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.20 3jzaA1 PHE 70 HE2 -0.01 -0.01 -0.03 -0.04 7.38 7.29 3jzaA1 PHE 70 HZ -0.00 -0.01 -0.03 -0.04 7.32 7.23 3jzaA1 ARG 71 H -0.01 0.16 -0.01 -0.55 8.46 8.05 3jzaA1 ARG 71 HA -0.41 0.23 0.67 -0.75 4.34 4.07 3jzaA1 ARG 71 HB2 0.01 -0.01 -0.00 -0.04 1.90 1.86 3jzaA1 ARG 71 HB3 -0.26 -0.02 0.08 -0.04 1.80 1.55 3jzaA1 ARG 71 HG2 -0.12 0.07 -0.27 -0.04 1.67 1.30 3jzaA1 ARG 71 HG3 0.05 -0.06 -0.06 -0.04 1.67 1.55 3jzaA1 ARG 71 HD2 -1.74 -0.03 -0.05 -0.04 3.22 1.36 3jzaA1 ARG 71 HD3 -0.43 0.24 -0.21 -0.04 3.22 2.77 3jzaA1 THR 72 H 0.04 -0.02 -0.15 -0.55 8.28 7.61 3jzaA1 THR 72 HA 0.01 0.07 0.57 -0.75 4.39 4.28 3jzaA1 THR 72 HB 0.03 0.05 -0.01 -0.04 4.32 4.34 3jzaA1 THR 72 HG23 0.05 -0.01 0.01 -0.04 1.22 1.23 3jzaA1 ILE 73 H 0.01 0.14 0.07 -0.55 8.25 7.92 3jzaA1 ILE 73 HA -0.16 0.10 0.60 -0.75 4.18 3.97 3jzaA1 ILE 73 HB 0.11 -0.03 0.14 -0.04 1.89 2.06 3jzaA1 ILE 73 HG12 -0.03 0.01 -0.00 -0.04 1.49 1.42 3jzaA1 ILE 73 HG13 0.07 0.06 0.05 -0.04 1.21 1.35 3jzaA1 ILE 73 HG23 0.24 -0.00 -0.28 -0.04 0.93 0.85 3jzaA1 ILE 73 HD13 -0.75 0.01 -0.17 -0.04 0.88 -0.07 3jzaA1 THR 74 H 0.23 0.20 0.17 -0.55 8.28 8.34 3jzaA1 THR 74 HA -0.00 0.24 0.74 -0.75 4.39 4.62 3jzaA1 THR 74 HB -0.10 -0.06 0.12 -0.04 4.32 4.23 3jzaA1 THR 74 HG23 -0.00 0.06 -0.25 -0.04 1.22 0.99 3jzaA1 SER 75 H -0.34 0.20 0.12 -0.55 8.46 7.89 3jzaA1 SER 75 HA -1.91 0.09 0.35 -0.75 4.49 2.27 3jzaA1 SER 75 HB2 -0.36 0.05 0.07 -0.04 3.95 3.67 3jzaA1 SER 75 HB3 -0.35 0.06 0.11 -0.04 3.93 3.71 3jzaA1 SER 76 H -0.25 0.02 -0.31 -0.55 8.46 7.37 3jzaA1 SER 76 HA -0.27 0.17 0.58 -0.75 4.49 4.22 3jzaA1 SER 76 HB2 -0.31 0.01 -0.03 -0.04 3.95 3.58 3jzaA1 SER 76 HB3 -0.33 0.03 0.05 -0.04 3.93 3.64 3jzaA1 TYR 77 H -0.06 0.50 -0.25 -0.55 8.29 7.92 3jzaA1 TYR 77 HA -0.06 0.16 0.82 -0.75 4.56 4.73 3jzaA1 TYR 77 HB2 0.00 0.09 0.08 -0.04 3.06 3.19 3jzaA1 TYR 77 HB3 0.05 0.01 -0.04 -0.04 2.98 2.95 3jzaA1 TYR 77 HD2 -0.07 -0.15 0.03 -0.04 7.15 6.92 3jzaA1 TYR 77 HE2 -0.15 0.03 0.01 -0.04 6.85 6.70 3jzaA1 TYR 78 H -0.27 0.11 -0.04 -0.55 8.29 7.54 3jzaA1 TYR 78 HA 0.07 0.29 1.04 -0.75 4.56 5.21 3jzaA1 TYR 78 HB2 0.09 0.05 0.06 -0.04 3.06 3.22 3jzaA1 TYR 78 HB3 0.12 -0.02 -0.12 -0.04 2.98 2.92 3jzaA1 TYR 78 HD2 0.07 0.01 -0.37 -0.04 7.15 6.82 3jzaA1 TYR 78 HE2 -0.12 0.03 -0.22 -0.04 6.85 6.50 3jzaA1 ARG 79 H -0.16 0.49 0.04 -0.55 8.46 8.28 3jzaA1 ARG 79 HA 0.01 0.11 0.77 -0.75 4.34 4.48 3jzaA1 ARG 79 HB2 0.03 0.02 -0.08 -0.04 1.90 1.83 3jzaA1 ARG 79 HB3 -0.19 0.03 0.08 -0.04 1.80 1.67 3jzaA1 ARG 79 HG2 -0.07 0.02 -0.05 -0.04 1.67 1.52 3jzaA1 ARG 79 HG3 -0.00 0.01 0.10 -0.04 1.67 1.74 3jzaA1 ARG 79 HD2 -0.09 -0.04 -0.05 -0.04 3.22 3.00 3jzaA1 ARG 79 HD3 -0.03 -0.01 -0.01 -0.04 3.22 3.13 3jzaA1 GLY 80 H -0.09 0.17 0.11 -0.55 8.43 8.08 3jzaA1 GLY 80 HA2 -0.14 -0.01 0.26 -0.51 4.01 3.61 3jzaA1 GLY 80 HA3 -0.17 0.08 0.29 -0.51 4.01 3.71 3jzaA1 ALA 81 H -0.11 0.19 -0.27 -0.55 8.40 7.67 3jzaA1 ALA 81 HA -0.09 0.08 0.71 -0.75 4.34 4.29 3jzaA1 ALA 81 HB3 -0.01 0.04 -0.13 -0.04 1.41 1.27 3jzaA1 HIS 82 H 0.11 0.24 0.31 -0.55 8.41 8.53 3jzaA1 HIS 82 HA -0.02 0.13 0.73 -0.75 4.63 4.71 3jzaA1 HIS 82 HB2 0.04 -0.01 0.15 -0.04 3.26 3.39 3jzaA1 HIS 82 HB3 -0.16 0.02 0.10 -0.04 3.20 3.12 3jzaA1 HIS 82 HD2 -0.07 0.09 0.06 -0.04 6.97 7.00 3jzaA1 HIS 82 HE1 0.15 0.06 0.11 -0.04 7.75 8.03 3jzaA1 GLY 83 H 0.15 0.39 0.20 -0.55 8.43 8.63 3jzaA1 GLY 83 HA2 0.07 0.43 0.97 -0.51 4.01 4.97 3jzaA1 GLY 83 HA3 0.11 -0.09 0.18 -0.51 4.01 3.70 3jzaA1 ILE 84 H 0.08 0.80 0.36 -0.55 8.25 8.94 3jzaA1 ILE 84 HA 0.11 0.15 1.04 -0.75 4.18 4.72 3jzaA1 ILE 84 HB 0.10 -0.01 0.10 -0.04 1.89 2.04 3jzaA1 ILE 84 HG12 0.08 0.01 -0.13 -0.04 1.49 1.41 3jzaA1 ILE 84 HG13 0.07 -0.09 -0.52 -0.04 1.21 0.64 3jzaA1 ILE 84 HG23 0.14 -0.02 -0.11 -0.04 0.93 0.90 3jzaA1 ILE 84 HD13 0.11 0.02 -0.09 -0.04 0.88 0.87 3jzaA1 ILE 85 H 0.12 0.84 0.38 -0.55 8.25 9.04 3jzaA1 ILE 85 HA 0.07 0.23 0.96 -0.75 4.18 4.68 3jzaA1 ILE 85 HB 0.10 -0.04 0.11 -0.04 1.89 2.01 3jzaA1 ILE 85 HG12 -0.12 -0.01 -0.18 -0.04 1.49 1.14 3jzaA1 ILE 85 HG13 0.04 0.08 -0.43 -0.04 1.21 0.86 3jzaA1 ILE 85 HG23 -0.01 -0.01 -0.21 -0.04 0.93 0.66 3jzaA1 ILE 85 HD13 0.23 -0.00 -0.25 -0.04 0.88 0.82 3jzaA1 VAL 86 H 0.12 0.74 0.35 -0.55 8.24 8.91 3jzaA1 VAL 86 HA 0.20 0.23 1.08 -0.75 4.13 4.88 3jzaA1 VAL 86 HB 0.20 -0.03 0.16 -0.04 2.12 2.42 3jzaA1 VAL 86 HG13 0.30 -0.01 -0.09 -0.04 0.97 1.13 3jzaA1 VAL 86 HG23 0.19 0.02 -0.16 -0.04 0.95 0.96 3jzaA1 VAL 87 H 0.20 0.65 0.38 -0.55 8.24 8.92 3jzaA1 VAL 87 HA 0.11 0.26 0.98 -0.75 4.13 4.72 3jzaA1 VAL 87 HB 0.11 -0.09 0.07 -0.04 2.12 2.16 3jzaA1 VAL 87 HG13 0.01 -0.02 -0.23 -0.04 0.97 0.69 3jzaA1 VAL 87 HG23 0.08 0.03 -0.21 -0.04 0.95 0.81 3jzaA1 TYR 88 H 0.01 0.76 0.47 -0.55 8.29 8.98 3jzaA1 TYR 88 HA 0.08 0.12 0.90 -0.75 4.56 4.91 3jzaA1 TYR 88 HB2 0.06 -0.14 -0.25 -0.04 3.06 2.69 3jzaA1 TYR 88 HB3 0.06 0.07 -0.09 -0.04 2.98 2.98 3jzaA1 TYR 88 HD2 0.17 0.09 -0.23 -0.04 7.15 7.13 3jzaA1 TYR 88 HE2 0.25 -0.01 -0.23 -0.04 6.85 6.82 3jzaA1 ASP 89 H 0.22 0.10 0.15 -0.55 8.40 8.33 3jzaA1 ASP 89 HA -0.04 0.34 0.80 -0.75 4.63 4.98 3jzaA1 ASP 89 HB2 0.06 0.04 0.11 -0.04 2.71 2.88 3jzaA1 ASP 89 HB3 0.10 -0.06 0.20 -0.04 2.70 2.89 3jzaA1 VAL 90 H -0.03 0.88 0.41 -0.55 8.24 8.96 3jzaA1 VAL 90 HA 0.25 0.04 0.22 -0.75 4.13 3.89 3jzaA1 VAL 90 HB -0.02 0.24 -0.02 -0.04 2.12 2.28 3jzaA1 VAL 90 HG13 0.04 -0.02 -0.05 -0.04 0.97 0.91 3jzaA1 VAL 90 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 3jzaA1 THR 91 H 0.05 0.08 -0.31 -0.55 8.28 7.55 3jzaA1 THR 91 HA 0.04 0.22 0.59 -0.75 4.39 4.48 3jzaA1 THR 91 HB 0.02 0.08 0.18 -0.04 4.32 4.56 3jzaA1 THR 91 HG23 0.02 -0.03 -0.19 -0.04 1.22 0.98 3jzaA1 ASP 92 H 0.11 0.44 -0.55 -0.55 8.40 7.85 3jzaA1 ASP 92 HA 0.04 0.19 1.02 -0.75 4.63 5.13 3jzaA1 ASP 92 HB2 0.05 0.09 -0.23 -0.04 2.71 2.58 3jzaA1 ASP 92 HB3 0.09 0.02 0.15 -0.04 2.70 2.91 3jzaA1 GLN 93 H 0.03 0.30 0.12 -0.55 8.47 8.37 3jzaA1 GLN 93 HA 0.03 0.10 0.32 -0.75 4.36 4.05 3jzaA1 GLN 93 HB2 -0.00 0.10 0.08 -0.04 2.15 2.28 3jzaA1 GLN 93 HB3 -0.00 0.02 0.10 -0.04 2.02 2.10 3jzaA1 GLN 93 HG2 -0.02 0.08 0.00 -0.04 2.40 2.42 3jzaA1 GLN 93 HG3 -0.01 -0.05 -0.08 -0.04 2.39 2.21 3jzaA1 GLN 93 HE21 -0.12 -0.05 0.06 -0.04 6.97 6.83 3jzaA1 GLN 93 HE22 -0.04 0.08 -0.06 -0.04 7.69 7.63 3jzaA1 GLU 94 H 0.01 0.13 -0.11 -0.55 8.60 8.08 3jzaA1 GLU 94 HA -0.05 0.00 0.41 -0.75 4.29 3.90 3jzaA1 GLU 94 HB2 -0.01 -0.01 0.07 -0.04 2.09 2.10 3jzaA1 GLU 94 HB3 -0.03 0.00 0.01 -0.04 1.99 1.93 3jzaA1 GLU 94 HG2 -0.03 0.05 0.04 -0.04 2.34 2.36 3jzaA1 GLU 94 HG3 -0.01 -0.05 0.03 -0.04 2.34 2.26 3jzaA1 SER 95 H 0.02 0.15 -0.33 -0.55 8.46 7.76 3jzaA1 SER 95 HA -0.05 0.08 0.50 -0.75 4.49 4.26 3jzaA1 SER 95 HB2 0.08 -0.03 0.17 -0.04 3.95 4.14 3jzaA1 SER 95 HB3 0.20 0.19 0.19 -0.04 3.93 4.46 3jzaA1 TYR 96 H 0.09 0.41 -0.04 -0.55 8.29 8.20 3jzaA1 TYR 96 HA -0.46 0.05 0.48 -0.75 4.56 3.87 3jzaA1 TYR 96 HB2 -0.45 -0.01 0.05 -0.04 3.06 2.61 3jzaA1 TYR 96 HB3 -0.23 0.11 0.15 -0.04 2.98 2.97 3jzaA1 TYR 96 HD2 -0.84 0.01 -0.12 -0.04 7.15 6.16 3jzaA1 TYR 96 HE2 -0.27 0.04 -0.09 -0.04 6.85 6.48 3jzaA1 ALA 97 H -0.09 0.50 -0.07 -0.55 8.40 8.19 3jzaA1 ALA 97 HA -0.42 0.04 0.40 -0.75 4.34 3.61 3jzaA1 ALA 97 HB3 -0.14 0.01 0.10 -0.04 1.41 1.34 3jzaA1 ASN 98 H -0.35 0.56 -0.11 -0.55 8.53 8.08 3jzaA1 ASN 98 HA -0.63 0.05 0.49 -0.75 4.76 3.92 3jzaA1 ASN 98 HB2 -0.60 0.04 0.20 -0.04 2.88 2.48 3jzaA1 ASN 98 HB3 -1.61 -0.01 -0.04 -0.04 2.79 1.09 3jzaA1 ASN 98 HD21 -0.02 -0.04 -0.02 -0.04 7.03 6.91 3jzaA1 ASN 98 HD22 -0.08 -0.06 -0.01 -0.04 7.74 7.55 3jzaA1 VAL 99 H -0.60 0.57 -0.06 -0.55 8.24 7.59 3jzaA1 VAL 99 HA -0.64 0.04 0.41 -0.75 4.13 3.19 3jzaA1 VAL 99 HB 0.09 -0.02 -0.01 -0.04 2.12 2.13 3jzaA1 VAL 99 HG13 0.07 0.04 -0.10 -0.04 0.97 0.94 3jzaA1 VAL 99 HG23 -0.11 0.02 -0.11 -0.04 0.95 0.70 3jzaA1 LYS 100 H -0.71 0.49 -0.33 -0.55 8.42 7.32 3jzaA1 LYS 100 HA -0.46 0.04 0.30 -0.75 4.32 3.46 3jzaA1 LYS 100 HB2 -1.37 -0.01 0.04 -0.04 1.87 0.49 3jzaA1 LYS 100 HB3 -0.72 0.11 0.14 -0.04 1.79 1.28 3jzaA1 LYS 100 HG2 -0.64 0.01 -0.21 -0.04 1.46 0.59 3jzaA1 LYS 100 HG3 -2.14 0.00 -0.01 -0.04 1.46 -0.72 3jzaA1 LYS 100 HD2 -0.74 -0.04 -0.05 -0.04 1.69 0.81 3jzaA1 LYS 100 HD3 -0.47 -0.02 -0.04 -0.04 1.68 1.11 3jzaA1 LYS 100 HE2 -0.30 0.01 -0.05 -0.04 2.99 2.61 3jzaA1 LYS 100 HE3 -0.60 0.04 -0.03 -0.04 2.99 2.35 3jzaA1 GLN 101 H -0.46 0.40 -0.13 -0.55 8.47 7.73 3jzaA1 GLN 101 HA -0.13 0.02 0.40 -0.75 4.36 3.89 3jzaA1 GLN 101 HB2 -0.21 -0.02 0.13 -0.04 2.15 2.00 3jzaA1 GLN 101 HB3 -0.42 0.16 0.21 -0.04 2.02 1.93 3jzaA1 GLN 101 HG2 0.12 0.04 -0.27 -0.04 2.40 2.25 3jzaA1 GLN 101 HG3 0.01 -0.04 -0.01 -0.04 2.39 2.30 3jzaA1 GLN 101 HE21 0.05 -0.03 -0.02 -0.04 6.97 6.93 3jzaA1 GLN 101 HE22 0.10 0.00 -0.03 -0.04 7.69 7.72 3jzaA1 TRP 102 H -0.40 0.53 -0.18 -0.55 7.97 7.38 3jzaA1 TRP 102 HA -0.05 0.01 0.40 -0.75 4.62 4.23 3jzaA1 TRP 102 HB2 -0.02 0.03 0.10 -0.04 3.23 3.30 3jzaA1 TRP 102 HB3 -0.10 -0.02 -0.00 -0.04 3.23 3.07 3jzaA1 TRP 102 HD1 -0.08 -0.04 -0.06 -0.04 7.22 7.00 3jzaA1 TRP 102 HE1 -0.05 -0.05 -0.01 -0.04 10.20 10.05 3jzaA1 TRP 102 HE3 0.02 0.02 -0.09 -0.04 7.59 7.50 3jzaA1 TRP 102 HZ2 -0.02 -0.02 -0.04 -0.04 7.44 7.33 3jzaA1 TRP 102 HZ3 0.05 -0.09 -0.10 -0.04 7.13 6.95 3jzaA1 TRP 102 HH2 0.02 -0.09 -0.05 -0.04 7.19 7.03 3jzaA1 LEU 103 H 0.16 0.72 -0.14 -0.55 8.37 8.56 3jzaA1 LEU 103 HA 0.18 0.03 0.46 -0.75 4.35 4.26 3jzaA1 LEU 103 HB2 0.27 0.14 0.12 -0.04 1.64 2.12 3jzaA1 LEU 103 HB3 0.18 0.02 -0.08 -0.04 1.64 1.71 3jzaA1 LEU 103 HG 0.20 -0.06 -0.03 -0.04 1.64 1.71 3jzaA1 LEU 103 HD13 0.19 -0.01 -0.09 -0.04 0.93 0.97 3jzaA1 LEU 103 HD23 0.10 0.00 -0.06 -0.04 0.89 0.90 3jzaA1 GLN 104 H 0.14 0.63 -0.09 -0.55 8.47 8.60 3jzaA1 GLN 104 HA 0.11 0.05 0.49 -0.75 4.36 4.25 3jzaA1 GLN 104 HB2 0.04 0.10 0.20 -0.04 2.15 2.44 3jzaA1 GLN 104 HB3 0.04 -0.05 0.00 -0.04 2.02 1.97 3jzaA1 GLN 104 HG2 0.18 -0.02 0.03 -0.04 2.40 2.55 3jzaA1 GLN 104 HG3 0.18 0.18 0.08 -0.04 2.39 2.79 3jzaA1 GLN 104 HE21 -0.08 -0.06 -0.04 -0.04 6.97 6.75 3jzaA1 GLN 104 HE22 0.06 0.03 -0.03 -0.04 7.69 7.70 3jzaA1 GLU 105 H 0.11 0.50 -0.12 -0.55 8.60 8.54 3jzaA1 GLU 105 HA 0.05 0.03 0.47 -0.75 4.29 4.09 3jzaA1 GLU 105 HB2 0.16 0.12 0.14 -0.04 2.09 2.48 3jzaA1 GLU 105 HB3 0.23 -0.05 0.02 -0.04 1.99 2.15 3jzaA1 GLU 105 HG2 0.12 -0.03 0.04 -0.04 2.34 2.42 3jzaA1 GLU 105 HG3 0.10 0.10 0.08 -0.04 2.34 2.58 3jzaA1 ILE 106 H 0.15 0.59 -0.10 -0.55 8.25 8.34 3jzaA1 ILE 106 HA 0.21 -0.04 0.45 -0.75 4.18 4.04 3jzaA1 ILE 106 HB 0.15 0.03 0.10 -0.04 1.89 2.13 3jzaA1 ILE 106 HG12 0.25 -0.09 -0.18 -0.04 1.49 1.43 3jzaA1 ILE 106 HG13 0.16 0.10 -0.02 -0.04 1.21 1.41 3jzaA1 ILE 106 HG23 0.16 -0.00 -0.14 -0.04 0.93 0.90 3jzaA1 ILE 106 HD13 0.18 -0.03 -0.15 -0.04 0.88 0.85 3jzaA1 ASP 107 H 0.05 0.65 -0.17 -0.55 8.40 8.39 3jzaA1 ASP 107 HA -0.00 0.05 0.35 -0.75 4.63 4.28 3jzaA1 ASP 107 HB2 -0.00 -0.02 0.11 -0.04 2.71 2.76 3jzaA1 ASP 107 HB3 -0.00 0.09 0.18 -0.04 2.70 2.92 3jzaA1 ARG 108 H -0.10 0.31 -0.33 -0.55 8.46 7.79 3jzaA1 ARG 108 HA -0.23 0.01 0.38 -0.75 4.34 3.75 3jzaA1 ARG 108 HB2 -0.24 0.03 0.13 -0.04 1.90 1.78 3jzaA1 ARG 108 HB3 -0.63 0.11 0.12 -0.04 1.80 1.36 3jzaA1 ARG 108 HG2 -0.78 0.01 -0.10 -0.04 1.67 0.76 3jzaA1 ARG 108 HG3 -0.31 -0.04 0.04 -0.04 1.67 1.31 3jzaA1 ARG 108 HD2 -0.28 -0.01 0.00 -0.04 3.22 2.89 3jzaA1 ARG 108 HD3 -0.85 -0.03 -0.04 -0.04 3.22 2.26 3jzaA1 TYR 109 H -0.19 0.28 -0.24 -0.55 8.29 7.59 3jzaA1 TYR 109 HA -0.27 0.12 0.81 -0.75 4.56 4.47 3jzaA1 TYR 109 HB2 -1.49 0.02 -0.01 -0.04 3.06 1.54 3jzaA1 TYR 109 HB3 -1.26 -0.11 0.01 -0.04 2.98 1.58 3jzaA1 TYR 109 HD2 -0.19 0.11 -0.02 -0.04 7.15 7.02 3jzaA1 TYR 109 HE2 -0.03 -0.06 -0.01 -0.04 6.85 6.72 3jzaA1 ALA 110 H -0.06 0.59 0.05 -0.55 8.40 8.43 3jzaA1 ALA 110 HA 0.12 0.02 0.43 -0.75 4.34 4.16 3jzaA1 ALA 110 HB3 0.09 -0.03 0.08 -0.04 1.41 1.52 3jzaA1 SER 111 H 0.06 0.08 0.21 -0.55 8.46 8.27 3jzaA1 SER 111 HA 0.01 0.04 0.60 -0.75 4.49 4.39 3jzaA1 SER 111 HB2 0.02 0.03 0.17 -0.04 3.95 4.13 3jzaA1 SER 111 HB3 0.02 0.06 0.11 -0.04 3.93 4.08 3jzaA1 GLU 112 H -0.00 0.12 0.19 -0.55 8.60 8.36 3jzaA1 GLU 112 HA -0.00 0.20 0.61 -0.75 4.29 4.34 3jzaA1 GLU 112 HB2 -0.00 -0.08 0.08 -0.04 2.09 2.05 3jzaA1 GLU 112 HB3 -0.01 0.03 0.06 -0.04 1.99 2.03 3jzaA1 GLU 112 HG2 -0.01 0.10 0.09 -0.04 2.34 2.48 3jzaA1 GLU 112 HG3 -0.01 -0.02 0.11 -0.04 2.34 2.38 3jzaA1 ASN 113 H 0.00 -0.05 -0.27 -0.55 8.53 7.68 3jzaA1 ASN 113 HA -0.00 0.16 0.54 -0.75 4.76 4.70 3jzaA1 ASN 113 HB2 0.00 -0.09 0.08 -0.04 2.88 2.83 3jzaA1 ASN 113 HB3 0.00 0.02 0.15 -0.04 2.79 2.92 3jzaA1 ASN 113 HD21 0.01 0.06 0.05 -0.04 7.03 7.11 3jzaA1 ASN 113 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 3jzaA1 VAL 114 H 0.01 0.36 -0.68 -0.55 8.24 7.37 3jzaA1 VAL 114 HA 0.01 0.19 0.88 -0.75 4.13 4.46 3jzaA1 VAL 114 HB 0.03 0.11 0.04 -0.04 2.12 2.26 3jzaA1 VAL 114 HG13 0.04 -0.01 -0.36 -0.04 0.97 0.60 3jzaA1 VAL 114 HG23 0.01 -0.02 -0.07 -0.04 0.95 0.83 3jzaA1 ASN 115 H 0.01 0.46 0.30 -0.55 8.53 8.75 3jzaA1 ASN 115 HA 0.01 0.14 0.67 -0.75 4.76 4.83 3jzaA1 ASN 115 HB2 0.01 0.03 0.18 -0.04 2.88 3.07 3jzaA1 ASN 115 HB3 0.02 -0.05 -0.06 -0.04 2.79 2.66 3jzaA1 ASN 115 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.96 3jzaA1 ASN 115 HD22 0.00 0.02 0.06 -0.04 7.74 7.77 3jzaA1 LYS 116 H 0.02 0.24 0.28 -0.55 8.42 8.40 3jzaA1 LYS 116 HA 0.06 0.31 1.09 -0.75 4.32 5.02 3jzaA1 LYS 116 HB2 0.03 -0.00 -0.02 -0.04 1.87 1.83 3jzaA1 LYS 116 HB3 0.06 -0.08 0.06 -0.04 1.79 1.79 3jzaA1 LYS 116 HG2 0.06 -0.00 -0.32 -0.04 1.46 1.16 3jzaA1 LYS 116 HG3 0.03 0.17 -0.27 -0.04 1.46 1.35 3jzaA1 LYS 116 HD2 0.02 -0.02 -0.09 -0.04 1.69 1.56 3jzaA1 LYS 116 HD3 0.06 -0.09 -0.11 -0.04 1.68 1.50 3jzaA1 LYS 116 HE2 0.02 -0.03 -0.11 -0.04 2.99 2.83 3jzaA1 LYS 116 HE3 0.05 -0.02 -0.14 -0.04 2.99 2.84 3jzaA1 LEU 117 H 0.06 0.36 0.30 -0.55 8.37 8.55 3jzaA1 LEU 117 HA 0.04 0.24 0.74 -0.75 4.35 4.62 3jzaA1 LEU 117 HB2 -0.01 0.08 -0.30 -0.04 1.64 1.37 3jzaA1 LEU 117 HB3 -0.01 -0.09 0.00 -0.04 1.64 1.50 3jzaA1 LEU 117 HG -0.02 0.01 -0.47 -0.04 1.64 1.12 3jzaA1 LEU 117 HD13 -0.02 0.03 -0.17 -0.04 0.93 0.72 3jzaA1 LEU 117 HD23 -0.16 -0.03 -0.20 -0.04 0.89 0.46 3jzaA1 LEU 118 H 0.12 0.69 0.24 -0.55 8.37 8.88 3jzaA1 LEU 118 HA 0.21 0.19 0.95 -0.75 4.35 4.94 3jzaA1 LEU 118 HB2 0.20 0.04 0.05 -0.04 1.64 1.88 3jzaA1 LEU 118 HB3 0.35 0.01 0.19 -0.04 1.64 2.15 3jzaA1 LEU 118 HG 0.67 -0.10 -0.31 -0.04 1.64 1.86 3jzaA1 LEU 118 HD13 0.38 0.04 -0.00 -0.04 0.93 1.30 3jzaA1 LEU 118 HD23 0.34 -0.01 -0.10 -0.04 0.89 1.08 3jzaA1 VAL 119 H 0.19 0.79 0.39 -0.55 8.24 9.07 3jzaA1 VAL 119 HA -0.05 0.30 1.07 -0.75 4.13 4.69 3jzaA1 VAL 119 HB 0.01 -0.06 0.02 -0.04 2.12 2.05 3jzaA1 VAL 119 HG13 -0.09 -0.02 -0.27 -0.04 0.97 0.55 3jzaA1 VAL 119 HG23 -0.04 0.02 -0.32 -0.04 0.95 0.57 3jzaA1 GLY 120 H -0.15 0.75 0.34 -0.55 8.43 8.82 3jzaA1 GLY 120 HA2 -1.28 0.15 0.91 -0.51 4.01 3.28 3jzaA1 GLY 120 HA3 -0.27 -0.06 0.39 -0.51 4.01 3.56 3jzaA1 ASN 121 H -0.34 0.72 0.36 -0.55 8.53 8.72 3jzaA1 ASN 121 HA -0.09 0.29 0.81 -0.75 4.76 5.01 3jzaA1 ASN 121 HB2 -0.07 -0.04 -0.08 -0.04 2.88 2.65 3jzaA1 ASN 121 HB3 -0.07 0.10 0.06 -0.04 2.79 2.84 3jzaA1 ASN 121 HD21 0.01 -0.15 -0.00 -0.04 7.03 6.84 3jzaA1 ASN 121 HD22 0.00 1.09 0.36 -0.04 7.74 9.15 3jzaA1 LYS 122 H -0.04 0.55 0.10 -0.55 8.42 8.47 3jzaA1 LYS 122 HA -0.01 -0.09 0.77 -0.75 4.32 4.24 3jzaA1 LYS 122 HB2 -0.01 -0.06 -0.08 -0.04 1.87 1.67 3jzaA1 LYS 122 HB3 -0.02 0.18 0.10 -0.04 1.79 2.02 3jzaA1 LYS 122 HG2 -0.00 0.03 -0.09 -0.04 1.46 1.37 3jzaA1 LYS 122 HG3 -0.00 -0.01 -0.26 -0.04 1.46 1.15 3jzaA1 LYS 122 HD2 0.01 -0.12 -0.07 -0.04 1.69 1.47 3jzaA1 LYS 122 HD3 0.01 -0.09 -0.12 -0.04 1.68 1.44 3jzaA1 LYS 122 HE2 0.01 -0.04 -0.11 -0.04 2.99 2.80 3jzaA1 LYS 122 HE3 0.01 0.04 -0.14 -0.04 2.99 2.85 3jzaA1 SER 123 H 0.00 0.09 0.06 -0.55 8.46 8.06 3jzaA1 SER 123 HA 0.00 0.20 0.32 -0.75 4.49 4.26 3jzaA1 SER 123 HB2 0.01 -0.03 0.06 -0.04 3.95 3.95 3jzaA1 SER 123 HB3 0.01 0.01 0.01 -0.04 3.93 3.93 3jzaA1 ASP 124 H 0.01 0.06 -0.07 -0.55 8.40 7.85 3jzaA1 ASP 124 HA 0.01 0.25 0.73 -0.75 4.63 4.87 3jzaA1 ASP 124 HB2 0.01 -0.07 0.05 -0.04 2.71 2.66 3jzaA1 ASP 124 HB3 0.01 0.01 -0.02 -0.04 2.70 2.66 3jzaA1 LEU 125 H 0.01 0.19 0.15 -0.55 8.37 8.16 3jzaA1 LEU 125 HA 0.00 0.10 0.17 -0.75 4.35 3.87 3jzaA1 THR 126 H 0.01 -0.10 -0.66 -0.55 8.28 6.98 3jzaA1 THR 126 HA 0.01 0.27 0.58 -0.75 4.39 4.49 3jzaA1 THR 127 H 0.01 -0.03 0.01 -0.55 8.28 7.72 3jzaA1 THR 127 HA 0.01 0.14 0.66 -0.75 4.39 4.45 3jzaA1 THR 127 HB 0.01 0.02 0.13 -0.04 4.32 4.44 3jzaA1 THR 127 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 3jzaA1 LYS 128 H 0.01 0.12 0.14 -0.55 8.42 8.14 3jzaA1 LYS 128 HA 0.01 0.21 0.93 -0.75 4.32 4.72 3jzaA1 LYS 128 HB2 0.01 -0.05 0.12 -0.04 1.87 1.90 3jzaA1 LYS 128 HB3 0.01 0.06 -0.04 -0.04 1.79 1.78 3jzaA1 LYS 128 HG2 0.01 0.02 0.06 -0.04 1.46 1.51 3jzaA1 LYS 128 HG3 0.01 0.04 -0.08 -0.04 1.46 1.39 3jzaA1 LYS 128 HD2 0.00 -0.03 0.01 -0.04 1.69 1.63 3jzaA1 LYS 128 HD3 0.00 0.02 0.01 -0.04 1.68 1.67 3jzaA1 LYS 128 HE2 0.00 0.01 0.00 -0.04 2.99 2.97 3jzaA1 LYS 128 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 3jzaA1 LYS 129 H 0.01 0.18 0.12 -0.55 8.42 8.18 3jzaA1 LYS 129 HA 0.03 0.01 0.46 -0.75 4.32 4.06 3jzaA1 LYS 129 HB2 0.02 0.01 0.02 -0.04 1.87 1.88 3jzaA1 LYS 129 HB3 0.01 0.03 0.11 -0.04 1.79 1.90 3jzaA1 LYS 129 HG2 0.02 0.01 -0.12 -0.04 1.46 1.33 3jzaA1 LYS 129 HG3 0.02 0.00 -0.40 -0.04 1.46 1.04 3jzaA1 LYS 129 HD2 0.05 -0.03 0.03 -0.04 1.69 1.69 3jzaA1 LYS 129 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 3jzaA1 LYS 129 HE2 0.03 -0.01 -0.05 -0.04 2.99 2.92 3jzaA1 LYS 129 HE3 0.04 0.06 -0.08 -0.04 2.99 2.97 3jzaA1 VAL 130 H 0.03 0.33 0.30 -0.55 8.24 8.36 3jzaA1 VAL 130 HA 0.00 0.18 0.65 -0.75 4.13 4.21 3jzaA1 VAL 130 HB -0.00 -0.03 0.10 -0.04 2.12 2.14 3jzaA1 VAL 130 HG13 0.01 0.05 -0.30 -0.04 0.97 0.68 3jzaA1 VAL 130 HG23 0.02 -0.03 -0.26 -0.04 0.95 0.64 3jzaA1 VAL 131 H 0.04 0.31 0.24 -0.55 8.24 8.29 3jzaA1 VAL 131 HA -0.10 0.16 1.01 -0.75 4.13 4.45 3jzaA1 VAL 131 HB 0.16 -0.02 0.15 -0.04 2.12 2.37 3jzaA1 VAL 131 HG13 -0.44 0.01 -0.19 -0.04 0.97 0.31 3jzaA1 VAL 131 HG23 0.05 0.02 -0.14 -0.04 0.95 0.84 3jzaA1 ASP 132 H -0.11 0.23 0.09 -0.55 8.40 8.06 3jzaA1 ASP 132 HA -0.03 0.07 0.37 -0.75 4.63 4.29 3jzaA1 ASP 132 HB2 -0.07 0.14 0.14 -0.04 2.71 2.88 3jzaA1 ASP 132 HB3 -0.11 -0.09 0.17 -0.04 2.70 2.63 3jzaA1 ASN 133 H 0.02 0.22 0.21 -0.55 8.53 8.43 3jzaA1 ASN 133 HA -0.05 0.08 0.39 -0.75 4.76 4.43 3jzaA1 ASN 133 HB2 0.32 0.03 0.07 -0.04 2.88 3.26 3jzaA1 ASN 133 HB3 0.25 0.07 0.10 -0.04 2.79 3.18 3jzaA1 ASN 133 HD21 0.08 0.04 0.00 -0.04 7.03 7.11 3jzaA1 ASN 133 HD22 0.16 0.02 0.00 -0.04 7.74 7.89 3jzaA1 THR 134 H -0.04 0.08 -0.23 -0.55 8.28 7.55 3jzaA1 THR 134 HA -0.05 0.13 0.41 -0.75 4.39 4.13 3jzaA1 THR 134 HB -0.05 -0.01 -0.04 -0.04 4.32 4.18 3jzaA1 THR 134 HG23 -0.03 0.03 -0.05 -0.04 1.22 1.14 3jzaA1 THR 135 H -0.12 0.16 -0.30 -0.55 8.28 7.46 3jzaA1 THR 135 HA -0.08 0.12 0.43 -0.75 4.39 4.10 3jzaA1 THR 135 HB -0.15 0.04 0.03 -0.04 4.32 4.20 3jzaA1 THR 135 HG23 -0.09 -0.01 0.02 -0.04 1.22 1.10 3jzaA1 ALA 136 H -0.29 0.35 -0.12 -0.55 8.40 7.79 3jzaA1 ALA 136 HA -0.03 0.06 0.33 -0.75 4.34 3.95 3jzaA1 ALA 136 HB3 -0.41 0.00 -0.03 -0.04 1.41 0.93 3jzaA1 LYS 137 H -0.48 0.73 -0.06 -0.55 8.42 8.06 3jzaA1 LYS 137 HA -0.30 0.04 0.52 -0.75 4.32 3.83 3jzaA1 GLU 138 H -0.08 0.68 -0.13 -0.55 8.60 8.52 3jzaA1 GLU 138 HA -0.02 0.01 0.47 -0.75 4.29 4.00 3jzaA1 PHE 139 H 0.11 0.57 -0.17 -0.55 8.34 8.30 3jzaA1 PHE 139 HA -0.02 0.03 0.48 -0.75 4.62 4.36 3jzaA1 PHE 139 HB2 0.04 -0.05 0.08 -0.04 3.15 3.18 3jzaA1 PHE 139 HB3 0.03 0.08 0.17 -0.04 3.06 3.30 3jzaA1 PHE 139 HD2 -0.00 -0.01 -0.02 -0.04 7.28 7.20 3jzaA1 PHE 139 HE2 -0.07 0.00 -0.07 -0.04 7.38 7.20 3jzaA1 PHE 139 HZ -0.07 0.06 -0.01 -0.04 7.32 7.26 3jzaA1 ALA 140 H -0.08 0.56 -0.11 -0.55 8.40 8.22 3jzaA1 ALA 140 HA -0.37 -0.01 0.32 -0.75 4.34 3.53 3jzaA1 ALA 140 HB3 -0.01 0.07 0.04 -0.04 1.41 1.48 3jzaA1 ASP 141 H -0.07 0.59 -0.14 -0.55 8.40 8.23 3jzaA1 ASP 141 HA -0.04 0.04 0.40 -0.75 4.63 4.28 3jzaA1 ASP 141 HB2 -0.03 0.06 0.16 -0.04 2.71 2.86 3jzaA1 ASP 141 HB3 -0.02 -0.04 0.04 -0.04 2.70 2.64 3jzaA1 SER 142 H -0.09 0.39 -0.31 -0.55 8.46 7.91 3jzaA1 SER 142 HA -0.04 -0.01 0.31 -0.75 4.49 4.00 3jzaA1 SER 142 HB2 0.00 -0.08 0.09 -0.04 3.95 3.92 3jzaA1 SER 142 HB3 0.00 0.09 0.16 -0.04 3.93 4.14 3jzaA1 LEU 143 H -0.24 0.29 -0.27 -0.55 8.37 7.60 3jzaA1 LEU 143 HA -0.09 0.13 0.73 -0.75 4.35 4.36 3jzaA1 LEU 143 HB2 -0.30 -0.00 0.01 -0.04 1.64 1.31 3jzaA1 LEU 143 HB3 -0.13 0.01 0.07 -0.04 1.64 1.55 3jzaA1 LEU 143 HG -0.40 0.04 -0.06 -0.04 1.64 1.18 3jzaA1 LEU 143 HD13 -0.16 -0.02 -0.14 -0.04 0.93 0.57 3jzaA1 LEU 143 HD23 -0.03 0.02 -0.09 -0.04 0.89 0.75 3jzaA1 GLY 144 H -0.10 0.14 -0.44 -0.55 8.43 7.48 3jzaA1 GLY 144 HA2 -0.04 0.00 0.33 -0.51 4.01 3.79 3jzaA1 GLY 144 HA3 -0.04 0.01 0.33 -0.51 4.01 3.80 3jzaA1 ILE 145 H -0.08 0.66 0.09 -0.55 8.25 8.38 3jzaA1 ILE 145 HA -0.01 0.26 1.04 -0.75 4.18 4.71 3jzaA1 ILE 145 HB 0.00 0.04 -0.05 -0.04 1.89 1.84 3jzaA1 ILE 145 HG12 -0.12 0.01 -0.01 -0.04 1.49 1.33 3jzaA1 ILE 145 HG13 0.01 0.10 -0.33 -0.04 1.21 0.95 3jzaA1 ILE 145 HG23 -0.04 0.03 -0.34 -0.04 0.93 0.54 3jzaA1 ILE 145 HD13 -0.02 -0.04 -0.17 -0.04 0.88 0.61 3jzaA1 PRO 146 HA 0.06 0.03 0.48 -0.51 4.44 4.50 3jzaA1 PRO 146 HB2 0.01 -0.03 -0.06 -0.04 2.28 2.17 3jzaA1 PRO 146 HB3 0.02 -0.00 0.10 -0.04 2.02 2.10 3jzaA1 PRO 146 HG2 0.01 0.14 0.24 -0.04 2.03 2.38 3jzaA1 PRO 146 HG3 0.01 0.01 0.11 -0.04 2.03 2.11 3jzaA1 PRO 146 HD2 0.01 0.24 0.32 -0.04 3.68 4.21 3jzaA1 PRO 146 HD3 0.01 0.15 0.17 -0.04 3.65 3.94 3jzaA1 PHE 147 H 0.15 0.21 0.25 -0.55 8.34 8.40 3jzaA1 PHE 147 HA 0.05 0.30 0.97 -0.75 4.62 5.19 3jzaA1 PHE 147 HB2 0.05 0.08 -0.05 -0.04 3.15 3.19 3jzaA1 PHE 147 HB3 0.03 -0.03 0.10 -0.04 3.06 3.12 3jzaA1 PHE 147 HD2 0.10 0.06 -0.11 -0.04 7.28 7.29 3jzaA1 PHE 147 HE2 0.18 -0.05 -0.12 -0.04 7.38 7.35 3jzaA1 PHE 147 HZ 0.11 -0.05 -0.07 -0.04 7.32 7.27 3jzaA1 LEU 148 H -0.44 0.61 0.32 -0.55 8.37 8.32 3jzaA1 LEU 148 HA -0.43 0.10 0.78 -0.75 4.35 4.04 3jzaA1 LEU 148 HB2 -0.17 0.07 -0.10 -0.04 1.64 1.40 3jzaA1 LEU 148 HB3 -0.18 0.06 -0.01 -0.04 1.64 1.46 3jzaA1 LEU 148 HG -0.17 -0.09 -0.45 -0.04 1.64 0.88 3jzaA1 LEU 148 HD13 -0.15 -0.02 -0.15 -0.04 0.93 0.58 3jzaA1 LEU 148 HD23 -0.12 -0.00 -0.18 -0.04 0.89 0.54 3jzaA1 GLU 149 H -0.39 0.19 0.13 -0.55 8.60 7.98 3jzaA1 GLU 149 HA -0.24 0.27 1.05 -0.75 4.29 4.61 3jzaA1 THR 150 H -0.11 0.81 0.35 -0.55 8.28 8.78 3jzaA1 THR 150 HA -0.06 0.17 0.95 -0.75 4.39 4.69 3jzaA1 THR 150 HB -0.08 -0.03 -0.30 -0.04 4.32 3.86 3jzaA1 THR 150 HG23 -0.06 0.01 -0.25 -0.04 1.22 0.89 3jzaA1 SER 151 H -0.02 0.25 -0.17 -0.55 8.46 7.97 3jzaA1 SER 151 HA -0.02 0.29 0.86 -0.75 4.49 4.87 3jzaA1 SER 151 HB2 -0.01 -0.05 0.03 -0.04 3.95 3.88 3jzaA1 SER 151 HB3 -0.00 0.14 0.67 -0.04 3.93 4.69 3jzaA1 ASN 154 HA 0.00 -0.06 0.30 -0.75 4.76 4.25 3jzaA1 ASN 154 HB2 -0.00 0.08 0.09 -0.04 2.88 3.01 3jzaA1 ASN 154 HB3 -0.01 -0.05 0.09 -0.04 2.79 2.78 3jzaA1 ASN 154 HD21 -0.01 0.02 -0.03 -0.04 7.03 6.97 3jzaA1 ASN 154 HD22 -0.02 0.10 0.00 -0.04 7.74 7.79 3jzaA1 ALA 155 H 0.01 0.16 0.19 -0.55 8.40 8.21 3jzaA1 ALA 155 HA 0.03 0.20 0.85 -0.75 4.34 4.66 3jzaA1 ALA 155 HB3 0.03 0.03 0.14 -0.04 1.41 1.56 3jzaA1 THR 156 H 0.01 0.12 0.05 -0.55 8.28 7.91 3jzaA1 THR 156 HA 0.02 0.05 0.26 -0.75 4.39 3.97 3jzaA1 THR 156 HB 0.01 -0.00 0.04 -0.04 4.32 4.32 3jzaA1 THR 156 HG23 0.01 0.02 -0.20 -0.04 1.22 1.01 3jzaA1 ASN 157 H 0.00 0.16 -0.31 -0.55 8.53 7.83 3jzaA1 ASN 157 HA -0.00 0.11 0.59 -0.75 4.76 4.70 3jzaA1 ASN 157 HB2 -0.04 0.04 0.07 -0.04 2.88 2.90 3jzaA1 ASN 157 HB3 -0.02 -0.00 0.04 -0.04 2.79 2.77 3jzaA1 ASN 157 HD21 -0.07 0.31 0.09 -0.04 7.03 7.31 3jzaA1 ASN 157 HD22 -0.07 -0.05 0.02 -0.04 7.74 7.60 3jzaA1 VAL 158 H 0.02 0.43 -0.13 -0.55 8.24 8.01 3jzaA1 VAL 158 HA -0.04 0.07 0.51 -0.75 4.13 3.92 3jzaA1 VAL 158 HB 0.09 0.18 0.18 -0.04 2.12 2.53 3jzaA1 VAL 158 HG13 0.23 0.00 -0.09 -0.04 0.97 1.08 3jzaA1 VAL 158 HG23 0.00 0.00 -0.03 -0.04 0.95 0.88 3jzaA1 GLU 159 H 0.09 0.27 -0.15 -0.55 8.60 8.26 3jzaA1 GLU 159 HA 0.24 0.07 0.45 -0.75 4.29 4.30 3jzaA1 GLU 159 HB2 0.07 -0.01 0.03 -0.04 2.09 2.14 3jzaA1 GLU 159 HB3 0.05 0.10 0.08 -0.04 1.99 2.18 3jzaA1 GLU 159 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 3jzaA1 GLU 159 HG3 0.04 0.01 -0.18 -0.04 2.34 2.17 3jzaA1 GLN 160 H 0.04 0.39 -0.20 -0.55 8.47 8.16 3jzaA1 GLN 160 HA 0.04 0.02 0.39 -0.75 4.36 4.05 3jzaA1 ALA 161 H -0.00 0.37 -0.42 -0.55 8.40 7.80 3jzaA1 ALA 161 HA -0.04 0.03 0.42 -0.75 4.34 4.01 3jzaA1 ALA 161 HB3 -0.16 0.05 0.05 -0.04 1.41 1.30 3jzaA1 PHE 162 H 0.11 0.53 -0.12 -0.55 8.34 8.31 3jzaA1 PHE 162 HA 0.09 0.03 0.33 -0.75 4.62 4.32 3jzaA1 PHE 162 HB2 0.07 0.09 0.12 -0.04 3.15 3.39 3jzaA1 PHE 162 HB3 0.10 -0.04 -0.10 -0.04 3.06 2.98 3jzaA1 PHE 162 HD2 0.17 -0.02 -0.12 -0.04 7.28 7.27 3jzaA1 PHE 162 HE2 0.13 0.03 -0.08 -0.04 7.38 7.42 3jzaA1 PHE 162 HZ 0.05 -0.00 -0.09 -0.04 7.32 7.24 3jzaA1 MET 163 H 0.16 0.56 -0.20 -0.55 8.47 8.44 3jzaA1 MET 163 HA 0.10 0.00 0.42 -0.75 4.52 4.29 3jzaA1 MET 163 HB2 0.06 0.07 0.12 -0.04 2.15 2.35 3jzaA1 MET 163 HB3 0.05 -0.04 -0.01 -0.04 2.03 1.99 3jzaA1 MET 163 HG2 0.07 0.17 0.01 -0.04 2.63 2.83 3jzaA1 MET 163 HG3 0.03 -0.04 -0.04 -0.04 2.56 2.47 3jzaA1 MET 163 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 3jzaA1 THR 164 H 0.05 0.66 -0.10 -0.55 8.28 8.34 3jzaA1 THR 164 HA 0.03 -0.01 0.44 -0.75 4.39 4.10 3jzaA1 THR 164 HB 0.01 0.10 0.13 -0.04 4.32 4.51 3jzaA1 THR 164 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 3jzaA1 MET 165 H 0.05 0.67 -0.15 -0.55 8.47 8.49 3jzaA1 MET 165 HA 0.02 0.04 0.51 -0.75 4.52 4.34 3jzaA1 MET 165 HB2 0.02 0.03 0.01 -0.04 2.15 2.17 3jzaA1 MET 165 HB3 0.11 0.04 0.06 -0.04 2.03 2.21 3jzaA1 MET 165 HG2 0.09 -0.04 -0.35 -0.04 2.63 2.29 3jzaA1 MET 165 HG3 0.04 0.00 -0.07 -0.04 2.56 2.49 3jzaA1 MET 165 HE3 0.02 0.03 -0.34 -0.04 2.10 1.77 3jzaA1 ALA 166 H 0.14 0.76 -0.12 -0.55 8.40 8.64 3jzaA1 ALA 166 HA 0.15 -0.02 0.40 -0.75 4.34 4.12 3jzaA1 ALA 166 HB3 0.17 -0.00 0.01 -0.04 1.41 1.55 3jzaA1 ALA 167 H 0.06 0.64 -0.18 -0.55 8.40 8.37 3jzaA1 ALA 167 HA 0.04 -0.04 0.44 -0.75 4.34 4.02 3jzaA1 ALA 167 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 3jzaA1 GLU 168 H 0.00 0.54 -0.19 -0.55 8.60 8.41 3jzaA1 GLU 168 HA -0.02 0.00 0.39 -0.75 4.29 3.90 3jzaA1 GLU 168 HB2 -0.02 0.07 0.17 -0.04 2.09 2.27 3jzaA1 GLU 168 HB3 -0.02 -0.00 0.01 -0.04 1.99 1.93 3jzaA1 GLU 168 HG2 0.00 0.06 0.06 -0.04 2.34 2.42 3jzaA1 GLU 168 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.26 3jzaA1 ILE 169 H -0.10 0.59 -0.05 -0.55 8.25 8.14 3jzaA1 ILE 169 HA -0.20 0.09 0.50 -0.75 4.18 3.81 3jzaA1 ILE 169 HB -0.54 0.05 0.12 -0.04 1.89 1.47 3jzaA1 ILE 169 HG12 -0.12 0.10 0.00 -0.04 1.49 1.43 3jzaA1 ILE 169 HG13 -0.09 0.12 0.05 -0.04 1.21 1.25 3jzaA1 ILE 169 HG23 -1.08 -0.03 -0.10 -0.04 0.93 -0.32 3jzaA1 ILE 169 HD13 -0.01 -0.06 -0.25 -0.04 0.88 0.51 3jzaA1 LYS 170 H -0.14 0.58 -0.20 -0.55 8.42 8.11 3jzaA1 LYS 170 HA -0.15 -0.07 0.31 -0.75 4.32 3.65 3jzaA1 LYS 170 HB2 0.13 0.02 0.08 -0.04 1.87 2.07 3jzaA1 LYS 170 HB3 -0.01 0.12 0.11 -0.04 1.79 1.97 3jzaA1 LYS 170 HG2 -0.11 0.04 -0.12 -0.04 1.46 1.23 3jzaA1 LYS 170 HG3 -0.40 -0.07 0.00 -0.04 1.46 0.96 3jzaA1 LYS 170 HD2 -0.04 -0.06 -0.07 -0.04 1.69 1.48 3jzaA1 LYS 170 HD3 0.00 -0.03 -0.08 -0.04 1.68 1.53 3jzaA1 LYS 170 HE2 0.04 -0.03 -0.06 -0.04 2.99 2.90 3jzaA1 LYS 170 HE3 0.06 0.12 -0.07 -0.04 2.99 3.07 3jzaA1 LYS 171 H -0.06 0.42 -0.23 -0.55 8.42 7.99 3jzaA1 LYS 171 HA -0.02 -0.02 0.30 -0.75 4.32 3.83 3jzaA1 LYS 171 HB2 -0.03 0.13 0.14 -0.04 1.87 2.07 3jzaA1 LYS 171 HB3 -0.01 -0.05 0.07 -0.04 1.79 1.75 3jzaA1 LYS 171 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.36 3jzaA1 LYS 171 HG3 -0.01 0.23 0.08 -0.04 1.46 1.72 3jzaA1 LYS 171 HD2 -0.01 0.00 -0.02 -0.04 1.69 1.63 3jzaA1 LYS 171 HD3 -0.00 -0.02 0.01 -0.04 1.68 1.62 3jzaA1 LYS 171 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 3jzaA1 LYS 171 HE3 0.00 -0.01 -0.03 -0.04 2.99 2.92 3jzaA1 ARG 172 H -0.08 0.34 -0.24 -0.55 8.46 7.94 3jzaA1 ARG 172 HA -0.01 0.09 0.70 -0.75 4.34 4.37 3jzaA1 ARG 172 HB2 -0.06 0.09 0.15 -0.04 1.90 2.04 3jzaA1 ARG 172 HB3 -0.02 -0.07 0.08 -0.04 1.80 1.75 3jzaA1 ARG 172 HG2 -0.01 -0.05 -0.01 -0.04 1.67 1.56 3jzaA1 ARG 172 HG3 -0.03 0.03 -0.00 -0.04 1.67 1.63 3jzaA1 ARG 172 HD2 -0.01 -0.08 0.00 -0.04 3.22 3.09 3jzaA1 ARG 172 HD3 -0.02 -0.02 -0.03 -0.04 3.22 3.12 3jzaA1 MET 173 H -0.09 0.38 -0.11 -0.55 8.47 8.10 3jzaA1 MET 173 HA 0.06 0.11 0.57 -0.75 4.52 4.50 3jzaA1 MET 173 HB2 -0.05 0.03 0.06 -0.04 2.15 2.15 3jzaA1 MET 173 HB3 0.21 -0.07 0.07 -0.04 2.03 2.19 3jzaA1 MET 173 HG2 -0.22 0.22 -0.02 -0.04 2.63 2.57 3jzaA1 MET 173 HG3 -0.07 -0.11 -0.03 -0.04 2.56 2.31 3jzaA1 MET 173 HE3 0.01 0.05 -0.13 -0.04 2.10 1.99