============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 13 1.000 -23.326 6.500 -3.263 -99.200 -91.000 TYR 18 0.840 -27.022 6.047 1.487 -99.200 -91.000 TYR 38 0.840 -18.214 17.196 4.577 -99.200 -91.000 TYR 39 0.840 -18.060 24.649 -3.974 -99.200 -91.000 HIS 40 0.900 -20.177 21.687 -6.398 -99.200 -91.000 TYR 41 0.840 -21.958 16.513 -3.714 -99.200 -91.000 TYR 48 0.840 -28.449 6.525 -3.184 -99.200 -91.000 PHE 56 1.000 -34.717 7.796 -11.745 -99.200 -91.000 TYR 58 0.840 -26.574 6.239 -19.022 -99.200 -91.000 PHE 59 1.000 -30.959 3.732 -17.028 -99.200 -91.000 PHE 62 1.000 -28.846 4.016 -24.085 -99.200 -91.000 HIS 67 0.900 -25.983 10.032 -35.481 -99.200 -91.000 TYR 71 0.840 -38.341 8.221 -33.557 -99.200 -91.000 TYR 77 0.840 -36.983 -6.049 -34.761 -99.200 -91.000 PHE 79 1.000 -35.896 2.084 -27.421 -99.200 -91.000 PHE 81 1.000 -26.856 -3.869 -31.266 -99.200 -91.000 PHE 83 1.000 -32.908 -0.310 -21.756 -99.200 -91.000 PHE 85 1.000 -25.640 -6.717 -27.608 -99.200 -91.000 TYR 91 0.840 -25.102 5.899 -15.265 -99.200 -91.000 TYR 95 0.840 -34.368 2.669 -12.967 -99.200 -91.000 HIS 111 0.900 -41.378 15.027 -9.985 -99.200 -91.000 HIS 112 0.900 -35.380 12.377 -10.377 -99.200 -91.000 HIS 121 0.900 -47.747 5.680 -22.735 -99.200 -91.000 TYR 127 0.840 -38.798 3.658 -31.901 -99.200 -91.000 TYR 128 0.840 -49.378 0.884 -32.755 -99.200 -91.000 HIS 132 0.900 -44.645 -1.331 -41.910 -99.200 -91.000 PHE 140 1.000 -44.865 -0.949 -30.335 -99.200 -91.000 PHE 147 1.000 -39.739 -7.465 -26.066 -99.200 -91.000 TRP 151 1.040 -30.480 -5.261 -20.506 -99.200 -91.000 TRP6 151 1.020 -29.364 -7.358 -20.765 -99.200 -91.000 TYR 152 0.840 -33.723 -0.805 -15.997 -99.200 -91.000 PHE 153 1.000 -34.839 -10.819 -12.310 -99.200 -91.000 PHE 157 1.000 -30.807 -11.753 -9.894 -99.200 -91.000 PHE 161 1.000 -25.459 -13.570 -8.127 -99.200 -91.000 PHE 171 1.000 -33.922 -9.521 -22.503 -99.200 -91.000 TYR 176 0.840 -33.553 -7.862 -32.160 -99.200 -91.000 PHE 182 1.000 -47.737 -10.398 -31.267 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2zcnD1 MET 1 HA 0.05 0.07 0.23 -0.75 4.52 4.11 2zcnD1 MET 1 HB2 0.06 0.05 0.08 -0.04 2.15 2.29 2zcnD1 MET 1 HB3 0.11 -0.03 -0.01 -0.04 2.03 2.05 2zcnD1 MET 1 HG2 0.04 0.06 0.03 -0.04 2.63 2.71 2zcnD1 MET 1 HG3 0.04 0.04 -0.01 -0.04 2.56 2.59 2zcnD1 MET 1 HE3 0.05 -0.00 -0.03 -0.04 2.10 2.07 2zcnD1 LYS 2 H 0.12 0.26 0.13 -0.55 8.42 8.38 2zcnD1 LYS 2 HA 0.21 0.07 0.50 -0.75 4.32 4.35 2zcnD1 LYS 2 HB2 -0.03 0.03 0.02 -0.04 1.87 1.84 2zcnD1 LYS 2 HB3 0.18 0.04 0.12 -0.04 1.79 2.09 2zcnD1 LYS 2 HG2 0.10 -0.02 0.22 -0.04 1.46 1.72 2zcnD1 LYS 2 HG3 0.04 0.02 0.03 -0.04 1.46 1.52 2zcnD1 LYS 2 HD2 0.02 0.02 0.03 -0.04 1.69 1.72 2zcnD1 LYS 2 HD3 0.26 0.00 0.05 -0.04 1.68 1.95 2zcnD1 LYS 2 HE2 0.08 0.02 0.06 -0.04 2.99 3.11 2zcnD1 LYS 2 HE3 0.06 0.01 0.03 -0.04 2.99 3.04 2zcnD1 ASP 3 H 0.07 0.23 -0.13 -0.55 8.40 8.02 2zcnD1 ASP 3 HA 0.05 0.09 0.38 -0.75 4.63 4.39 2zcnD1 ASP 3 HB2 0.04 0.07 -0.00 -0.04 2.71 2.77 2zcnD1 ASP 3 HB3 0.04 0.02 -0.00 -0.04 2.70 2.72 2zcnD1 LYS 4 H 0.05 0.13 -0.37 -0.55 8.42 7.68 2zcnD1 LYS 4 HA 0.02 0.06 0.39 -0.75 4.32 4.03 2zcnD1 LYS 4 HB2 0.04 0.13 0.12 -0.04 1.87 2.12 2zcnD1 LYS 4 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 2zcnD1 LYS 4 HG2 0.02 -0.02 0.02 -0.04 1.46 1.43 2zcnD1 LYS 4 HG3 0.03 0.03 0.06 -0.04 1.46 1.54 2zcnD1 LYS 4 HD2 0.01 0.04 0.03 -0.04 1.69 1.72 2zcnD1 LYS 4 HD3 0.02 -0.01 0.03 -0.04 1.68 1.67 2zcnD1 LYS 4 HE2 0.03 -0.05 0.05 -0.04 2.99 2.98 2zcnD1 LYS 4 HE3 0.02 0.00 0.03 -0.04 2.99 3.00 2zcnD1 ILE 5 H 0.07 0.59 -0.16 -0.55 8.25 8.20 2zcnD1 ILE 5 HA -0.00 0.06 0.35 -0.75 4.18 3.84 2zcnD1 ILE 5 HB 0.15 0.11 0.14 -0.04 1.89 2.25 2zcnD1 ILE 5 HG12 0.05 -0.04 -0.05 -0.04 1.49 1.41 2zcnD1 ILE 5 HG13 0.08 0.10 0.03 -0.04 1.21 1.37 2zcnD1 ILE 5 HG23 0.02 -0.02 -0.15 -0.04 0.93 0.74 2zcnD1 ILE 5 HD13 0.19 -0.02 -0.06 -0.04 0.88 0.95 2zcnD1 ILE 6 H 0.06 0.41 -0.25 -0.55 8.25 7.91 2zcnD1 ILE 6 HA -0.02 0.00 0.36 -0.75 4.18 3.77 2zcnD1 ILE 6 HB 0.05 0.08 0.10 -0.04 1.89 2.09 2zcnD1 ILE 6 HG12 0.14 0.12 0.05 -0.04 1.49 1.76 2zcnD1 ILE 6 HG13 0.11 0.00 -0.03 -0.04 1.21 1.25 2zcnD1 ILE 6 HG23 0.05 -0.01 -0.13 -0.04 0.93 0.80 2zcnD1 ILE 6 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.72 2zcnD1 ASP 7 H 0.01 0.68 -0.08 -0.55 8.40 8.47 2zcnD1 ASP 7 HA -0.03 -0.01 0.40 -0.75 4.63 4.23 2zcnD1 ASP 7 HB2 0.01 0.13 0.15 -0.04 2.71 2.96 2zcnD1 ASP 7 HB3 -0.02 0.06 0.08 -0.04 2.70 2.78 2zcnD1 ASN 8 H -0.04 0.66 -0.24 -0.55 8.53 8.36 2zcnD1 ASN 8 HA -0.09 0.02 0.47 -0.75 4.76 4.41 2zcnD1 ASN 8 HB2 -0.06 0.14 0.11 -0.04 2.88 3.03 2zcnD1 ASN 8 HB3 -0.09 -0.08 -0.07 -0.04 2.79 2.51 2zcnD1 ASN 8 HD21 -0.02 -0.03 -0.03 -0.04 7.03 6.90 2zcnD1 ASN 8 HD22 -0.03 0.51 0.10 -0.04 7.74 8.28 2zcnD1 ALA 9 H -0.11 0.61 -0.08 -0.55 8.40 8.28 2zcnD1 ALA 9 HA -0.41 -0.02 0.44 -0.75 4.34 3.60 2zcnD1 ALA 9 HB3 -0.24 -0.00 0.04 -0.04 1.41 1.17 2zcnD1 ILE 10 H -0.08 0.71 -0.17 -0.55 8.25 8.16 2zcnD1 ILE 10 HA 0.07 -0.02 0.40 -0.75 4.18 3.87 2zcnD1 ILE 10 HB -0.17 0.17 0.13 -0.04 1.89 1.99 2zcnD1 ILE 10 HG12 -0.03 -0.04 0.01 -0.04 1.49 1.39 2zcnD1 ILE 10 HG13 -0.00 0.06 0.07 -0.04 1.21 1.30 2zcnD1 ILE 10 HG23 -0.50 -0.02 -0.20 -0.04 0.93 0.17 2zcnD1 ILE 10 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.73 2zcnD1 THR 11 H -0.14 0.42 -0.27 -0.55 8.28 7.74 2zcnD1 THR 11 HA -0.14 -0.02 0.40 -0.75 4.39 3.87 2zcnD1 THR 11 HB -0.11 0.14 0.19 -0.04 4.32 4.50 2zcnD1 THR 11 HG23 -0.09 -0.02 -0.07 -0.04 1.22 1.00 2zcnD1 LEU 12 H -0.17 0.58 -0.08 -0.55 8.37 8.15 2zcnD1 LEU 12 HA -0.11 0.04 0.40 -0.75 4.35 3.93 2zcnD1 LEU 12 HB2 -0.38 0.03 0.09 -0.04 1.64 1.34 2zcnD1 LEU 12 HB3 -0.21 -0.07 -0.05 -0.04 1.64 1.27 2zcnD1 LEU 12 HG -0.15 0.16 0.05 -0.04 1.64 1.66 2zcnD1 LEU 12 HD13 -0.17 -0.03 -0.21 -0.04 0.93 0.47 2zcnD1 LEU 12 HD23 -0.10 -0.01 -0.04 -0.04 0.89 0.70 2zcnD1 PHE 13 H -0.16 0.78 -0.07 -0.55 8.34 8.33 2zcnD1 PHE 13 HA 0.02 0.06 0.31 -0.75 4.62 4.26 2zcnD1 PHE 13 HB2 0.04 0.12 0.08 -0.04 3.15 3.35 2zcnD1 PHE 13 HB3 0.19 -0.06 -0.12 -0.04 3.06 3.03 2zcnD1 PHE 13 HD2 0.06 0.06 -0.22 -0.04 7.28 7.15 2zcnD1 PHE 13 HE2 0.02 0.05 -0.19 -0.04 7.38 7.22 2zcnD1 PHE 13 HZ 0.11 -0.06 -0.08 -0.04 7.32 7.25 2zcnD1 SER 14 H 0.05 0.69 -0.17 -0.55 8.46 8.48 2zcnD1 SER 14 HA 0.03 -0.00 0.34 -0.75 4.49 4.11 2zcnD1 SER 14 HB2 -0.06 -0.08 0.10 -0.04 3.95 3.87 2zcnD1 SER 14 HB3 -0.07 0.04 0.15 -0.04 3.93 4.01 2zcnD1 GLU 15 H -0.04 0.40 -0.20 -0.55 8.60 8.22 2zcnD1 GLU 15 HA -0.07 0.08 0.53 -0.75 4.29 4.08 2zcnD1 GLU 15 HB2 -0.06 0.04 0.17 -0.04 2.09 2.19 2zcnD1 GLU 15 HB3 -0.06 -0.04 -0.07 -0.04 1.99 1.78 2zcnD1 GLU 15 HG2 -0.08 -0.02 0.01 -0.04 2.34 2.21 2zcnD1 GLU 15 HG3 -0.08 -0.02 0.01 -0.04 2.34 2.21 2zcnD1 LYS 16 H -0.00 0.70 0.05 -0.55 8.42 8.62 2zcnD1 LYS 16 HA -0.03 0.17 0.86 -0.75 4.32 4.57 2zcnD1 LYS 16 HB2 -0.01 0.10 -0.10 -0.04 1.87 1.81 2zcnD1 LYS 16 HB3 -0.02 -0.06 -0.19 -0.04 1.79 1.47 2zcnD1 LYS 16 HG2 -0.04 -0.00 -0.05 -0.04 1.46 1.32 2zcnD1 LYS 16 HG3 -0.05 -0.05 -0.11 -0.04 1.46 1.21 2zcnD1 LYS 16 HD2 -0.08 -0.06 -0.02 -0.04 1.69 1.49 2zcnD1 LYS 16 HD3 -0.06 0.10 -0.03 -0.04 1.68 1.65 2zcnD1 LYS 16 HE2 -0.06 0.00 -0.02 -0.04 2.99 2.87 2zcnD1 LYS 16 HE3 -0.06 -0.11 0.01 -0.04 2.99 2.79 2zcnD1 GLY 17 H 0.08 0.40 -0.09 -0.55 8.43 8.27 2zcnD1 GLY 17 HA2 0.08 0.14 0.36 -0.51 4.01 4.07 2zcnD1 GLY 17 HA3 0.03 0.08 0.59 -0.51 4.01 4.20 2zcnD1 TYR 18 H 0.03 0.20 0.14 -0.55 8.29 8.11 2zcnD1 TYR 18 HA -0.13 0.06 0.42 -0.75 4.56 4.16 2zcnD1 TYR 18 HB2 -1.06 0.04 0.12 -0.04 3.06 2.11 2zcnD1 TYR 18 HB3 -0.40 0.01 0.17 -0.04 2.98 2.72 2zcnD1 TYR 18 HD2 -0.65 0.03 -0.02 -0.04 7.15 6.46 2zcnD1 TYR 18 HE2 -0.13 -0.02 -0.14 -0.04 6.85 6.53 2zcnD1 ASP 19 H -0.01 0.11 -0.02 -0.55 8.40 7.93 2zcnD1 ASP 19 HA -0.34 0.08 0.50 -0.75 4.63 4.11 2zcnD1 ASP 19 HB2 -0.03 0.04 0.08 -0.04 2.71 2.75 2zcnD1 ASP 19 HB3 -0.06 0.02 0.05 -0.04 2.70 2.67 2zcnD1 GLY 20 H -0.03 0.11 -0.47 -0.55 8.43 7.49 2zcnD1 GLY 20 HA2 -0.05 0.03 0.47 -0.51 4.01 3.95 2zcnD1 GLY 20 HA3 -0.03 0.19 0.28 -0.51 4.01 3.94 2zcnD1 THR 21 H -0.03 0.33 -0.50 -0.55 8.28 7.53 2zcnD1 THR 21 HA -0.06 0.06 0.68 -0.75 4.39 4.31 2zcnD1 THR 21 HB 0.17 0.06 0.05 -0.04 4.32 4.56 2zcnD1 THR 21 HG23 -0.36 -0.04 -0.16 -0.04 1.22 0.61 2zcnD1 THR 22 H -0.08 0.09 0.17 -0.55 8.28 7.91 2zcnD1 THR 22 HA -0.06 0.33 0.95 -0.75 4.39 4.85 2zcnD1 THR 22 HB -0.03 -0.11 0.18 -0.04 4.32 4.31 2zcnD1 THR 22 HG23 -0.05 0.09 -0.09 -0.04 1.22 1.13 2zcnD1 LEU 23 H -0.03 0.23 0.17 -0.55 8.37 8.20 2zcnD1 LEU 23 HA -0.06 0.13 0.47 -0.75 4.35 4.14 2zcnD1 LEU 23 HB2 0.01 0.01 0.11 -0.04 1.64 1.73 2zcnD1 LEU 23 HB3 -0.03 0.05 0.03 -0.04 1.64 1.65 2zcnD1 LEU 23 HG 0.00 0.00 0.07 -0.04 1.64 1.67 2zcnD1 LEU 23 HD13 0.02 0.00 -0.04 -0.04 0.93 0.88 2zcnD1 LEU 23 HD23 -0.05 -0.00 -0.08 -0.04 0.89 0.72 2zcnD1 ASP 24 H -0.02 0.09 -0.10 -0.55 8.40 7.81 2zcnD1 ASP 24 HA -0.01 0.07 0.47 -0.75 4.63 4.41 2zcnD1 ASP 24 HB2 -0.03 0.03 0.06 -0.04 2.71 2.73 2zcnD1 ASP 24 HB3 -0.01 0.09 0.06 -0.04 2.70 2.79 2zcnD1 ASP 25 H -0.06 0.05 -0.33 -0.55 8.40 7.51 2zcnD1 ASP 25 HA -0.06 0.09 0.30 -0.75 4.63 4.21 2zcnD1 ASP 25 HB2 -0.11 0.10 0.13 -0.04 2.71 2.78 2zcnD1 ASP 25 HB3 -0.10 0.07 -0.04 -0.04 2.70 2.59 2zcnD1 ILE 26 H -0.11 0.32 -0.16 -0.55 8.25 7.76 2zcnD1 ILE 26 HA -0.14 0.09 0.34 -0.75 4.18 3.72 2zcnD1 ILE 26 HB -0.12 -0.00 0.11 -0.04 1.89 1.84 2zcnD1 ILE 26 HG12 -0.35 0.01 -0.03 -0.04 1.49 1.08 2zcnD1 ILE 26 HG13 -0.25 0.03 0.02 -0.04 1.21 0.97 2zcnD1 ILE 26 HG23 -0.13 0.00 -0.12 -0.04 0.93 0.64 2zcnD1 ILE 26 HD13 -0.29 -0.02 -0.10 -0.04 0.88 0.44 2zcnD1 SER 27 H -0.05 0.53 -0.19 -0.55 8.46 8.19 2zcnD1 SER 27 HA -0.02 0.02 0.30 -0.75 4.49 4.04 2zcnD1 SER 27 HB2 -0.00 0.25 -0.26 -0.04 3.95 3.89 2zcnD1 SER 27 HB3 -0.01 -0.07 -0.09 -0.04 3.93 3.72 2zcnD1 LYS 28 H -0.03 0.59 -0.09 -0.55 8.42 8.33 2zcnD1 LYS 28 HA -0.02 0.01 0.51 -0.75 4.32 4.07 2zcnD1 LYS 28 HB2 -0.02 -0.03 0.13 -0.04 1.87 1.90 2zcnD1 LYS 28 HB3 -0.04 0.06 0.16 -0.04 1.79 1.93 2zcnD1 LYS 28 HG2 -0.03 0.04 -0.14 -0.04 1.46 1.29 2zcnD1 LYS 28 HG3 -0.02 -0.03 0.05 -0.04 1.46 1.42 2zcnD1 LYS 28 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.56 2zcnD1 LYS 28 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.58 2zcnD1 LYS 28 HE2 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2zcnD1 LYS 28 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 2zcnD1 SER 29 H -0.05 0.54 -0.23 -0.55 8.46 8.17 2zcnD1 SER 29 HA -0.04 0.03 0.33 -0.75 4.49 4.05 2zcnD1 SER 29 HB2 -0.06 -0.06 0.08 -0.04 3.95 3.87 2zcnD1 SER 29 HB3 -0.07 0.07 0.11 -0.04 3.93 3.99 2zcnD1 VAL 30 H -0.03 0.29 -0.39 -0.55 8.24 7.56 2zcnD1 VAL 30 HA -0.02 0.18 0.84 -0.75 4.13 4.37 2zcnD1 VAL 30 HB -0.02 -0.03 -0.09 -0.04 2.12 1.94 2zcnD1 VAL 30 HG13 -0.01 0.07 -0.03 -0.04 0.97 0.96 2zcnD1 VAL 30 HG23 0.01 -0.02 -0.06 -0.04 0.95 0.84 2zcnD1 ASN 31 H -0.02 0.28 -0.32 -0.55 8.53 7.92 2zcnD1 ASN 31 HA -0.01 0.03 0.34 -0.75 4.76 4.36 2zcnD1 ASN 31 HB2 -0.01 0.02 -0.19 -0.04 2.88 2.67 2zcnD1 ASN 31 HB3 -0.00 0.11 0.20 -0.04 2.79 3.06 2zcnD1 ASN 31 HD21 -0.00 -0.05 0.03 -0.04 7.03 6.96 2zcnD1 ASN 31 HD22 -0.00 0.01 0.05 -0.04 7.74 7.76 2zcnD1 ILE 32 H -0.00 0.55 0.09 -0.55 8.25 8.34 2zcnD1 ILE 32 HA 0.01 0.17 0.75 -0.75 4.18 4.35 2zcnD1 ILE 32 HB 0.02 -0.11 0.08 -0.04 1.89 1.84 2zcnD1 ILE 32 HG12 0.01 0.03 -0.12 -0.04 1.49 1.36 2zcnD1 ILE 32 HG13 0.02 0.05 -0.46 -0.04 1.21 0.78 2zcnD1 ILE 32 HG23 0.01 0.04 -0.25 -0.04 0.93 0.70 2zcnD1 ILE 32 HD13 0.04 -0.03 -0.19 -0.04 0.88 0.66 2zcnD1 LYS 33 H 0.02 0.13 0.12 -0.55 8.42 8.13 2zcnD1 LYS 33 HA 0.02 0.15 0.51 -0.75 4.32 4.24 2zcnD1 LYS 33 HB2 0.03 -0.04 0.09 -0.04 1.87 1.91 2zcnD1 LYS 33 HB3 0.03 -0.10 0.08 -0.04 1.79 1.76 2zcnD1 LYS 33 HG2 0.01 0.05 0.04 -0.04 1.46 1.52 2zcnD1 LYS 33 HG3 0.01 0.05 0.03 -0.04 1.46 1.51 2zcnD1 LYS 33 HD2 0.01 -0.02 0.03 -0.04 1.69 1.68 2zcnD1 LYS 33 HD3 0.01 0.02 0.00 -0.04 1.68 1.67 2zcnD1 LYS 33 HE2 0.00 0.02 -0.02 -0.04 2.99 2.96 2zcnD1 LYS 33 HE3 0.00 0.05 -0.06 -0.04 2.99 2.94 2zcnD1 LYS 34 H 0.04 0.20 0.16 -0.55 8.42 8.26 2zcnD1 LYS 34 HA 0.03 0.12 0.35 -0.75 4.32 4.06 2zcnD1 LYS 34 HB2 0.04 0.04 0.06 -0.04 1.87 1.97 2zcnD1 LYS 34 HB3 0.07 0.01 0.11 -0.04 1.79 1.93 2zcnD1 LYS 34 HG2 0.22 0.05 -0.23 -0.04 1.46 1.45 2zcnD1 LYS 34 HG3 0.09 -0.02 -0.02 -0.04 1.46 1.47 2zcnD1 LYS 34 HD2 0.12 0.01 -0.06 -0.04 1.69 1.72 2zcnD1 LYS 34 HD3 0.04 -0.11 -0.17 -0.04 1.68 1.40 2zcnD1 LYS 34 HE2 0.04 0.02 -0.00 -0.04 2.99 3.00 2zcnD1 LYS 34 HE3 0.07 0.04 -0.03 -0.04 2.99 3.03 2zcnD1 ALA 35 H 0.09 0.07 -0.28 -0.55 8.40 7.73 2zcnD1 ALA 35 HA 0.33 0.11 0.36 -0.75 4.34 4.39 2zcnD1 ALA 35 HB3 0.07 0.02 0.02 -0.04 1.41 1.48 2zcnD1 SER 36 H 0.08 0.32 -0.39 -0.55 8.46 7.92 2zcnD1 SER 36 HA 0.08 0.10 0.42 -0.75 4.49 4.33 2zcnD1 SER 36 HB2 0.04 0.13 -0.00 -0.04 3.95 4.08 2zcnD1 SER 36 HB3 0.03 0.01 0.09 -0.04 3.93 4.01 2zcnD1 LEU 37 H 0.05 0.42 -0.51 -0.55 8.37 7.78 2zcnD1 LEU 37 HA 0.10 0.06 0.44 -0.75 4.35 4.20 2zcnD1 LEU 37 HB2 -0.30 0.15 0.00 -0.04 1.64 1.45 2zcnD1 LEU 37 HB3 -0.11 -0.08 -0.02 -0.04 1.64 1.39 2zcnD1 LEU 37 HG -0.01 0.03 -0.06 -0.04 1.64 1.56 2zcnD1 LEU 37 HD13 -0.08 -0.02 0.00 -0.04 0.93 0.79 2zcnD1 LEU 37 HD23 0.02 0.00 -0.10 -0.04 0.89 0.77 2zcnD1 TYR 38 H 0.20 0.42 -0.39 -0.55 8.29 7.97 2zcnD1 TYR 38 HA 0.12 0.37 0.68 -0.75 4.56 4.98 2zcnD1 TYR 38 HB2 0.06 0.10 0.12 -0.04 3.06 3.29 2zcnD1 TYR 38 HB3 0.06 0.00 0.19 -0.04 2.98 3.20 2zcnD1 TYR 38 HD2 0.06 0.10 0.08 -0.04 7.15 7.35 2zcnD1 TYR 38 HE2 0.05 0.03 -0.11 -0.04 6.85 6.78 2zcnD1 TYR 39 H 0.18 0.19 -0.43 -0.55 8.29 7.68 2zcnD1 TYR 39 HA -0.04 0.12 0.54 -0.75 4.56 4.41 2zcnD1 TYR 39 HB2 -0.09 0.01 0.06 -0.04 3.06 3.01 2zcnD1 TYR 39 HB3 -0.19 -0.05 0.13 -0.04 2.98 2.82 2zcnD1 TYR 39 HD2 -0.41 -0.01 -0.00 -0.04 7.15 6.69 2zcnD1 TYR 39 HE2 -0.24 -0.01 -0.02 -0.04 6.85 6.54 2zcnD1 HIS 40 H -0.11 0.11 0.03 -0.55 8.41 7.89 2zcnD1 HIS 40 HA -0.53 0.20 0.76 -0.75 4.63 4.30 2zcnD1 HIS 40 HB2 -0.65 -0.00 0.09 -0.04 3.26 2.65 2zcnD1 HIS 40 HB3 -0.85 -0.01 0.07 -0.04 3.20 2.36 2zcnD1 HIS 40 HD2 -0.47 0.06 0.00 -0.04 6.97 6.52 2zcnD1 HIS 40 HE1 0.15 -0.04 0.02 -0.04 7.75 7.83 2zcnD1 TYR 41 H -0.10 0.27 -0.18 -0.55 8.29 7.72 2zcnD1 TYR 41 HA 0.05 0.16 0.88 -0.75 4.56 4.90 2zcnD1 TYR 41 HB2 -0.05 0.15 -0.10 -0.04 3.06 3.01 2zcnD1 TYR 41 HB3 0.03 -0.16 -0.02 -0.04 2.98 2.78 2zcnD1 TYR 41 HD2 0.03 0.09 -0.10 -0.04 7.15 7.13 2zcnD1 TYR 41 HE2 0.06 0.01 -0.05 -0.04 6.85 6.83 2zcnD1 ASP 42 H 0.19 0.02 0.15 -0.55 8.40 8.21 2zcnD1 ASP 42 HA 0.27 0.35 0.96 -0.75 4.63 5.46 2zcnD1 ASP 42 HB2 0.12 -0.08 0.06 -0.04 2.71 2.77 2zcnD1 ASP 42 HB3 0.14 0.01 0.08 -0.04 2.70 2.89 2zcnD1 ASN 43 H 0.16 0.11 0.14 -0.55 8.53 8.39 2zcnD1 ASN 43 HA 0.15 0.21 0.47 -0.75 4.76 4.84 2zcnD1 ASN 43 HB2 0.12 -0.13 0.19 -0.04 2.88 3.02 2zcnD1 ASN 43 HB3 0.15 0.29 0.02 -0.04 2.79 3.20 2zcnD1 ASN 43 HD21 0.09 0.04 -0.07 -0.04 7.03 7.05 2zcnD1 ASN 43 HD22 0.10 0.15 -0.11 -0.04 7.74 7.84 2zcnD1 LYS 44 H 0.09 0.24 0.16 -0.55 8.42 8.36 2zcnD1 LYS 44 HA 0.09 0.11 0.40 -0.75 4.32 4.17 2zcnD1 LYS 44 HB2 0.03 -0.01 0.11 -0.04 1.87 1.96 2zcnD1 LYS 44 HB3 0.06 0.02 0.08 -0.04 1.79 1.91 2zcnD1 LYS 44 HG2 0.23 -0.02 -0.17 -0.04 1.46 1.45 2zcnD1 LYS 44 HG3 0.22 -0.04 -0.02 -0.04 1.46 1.58 2zcnD1 LYS 44 HD2 0.04 0.15 -0.10 -0.04 1.69 1.74 2zcnD1 LYS 44 HD3 -0.05 -0.18 -0.04 -0.04 1.68 1.37 2zcnD1 LYS 44 HE2 -0.27 -0.17 0.01 -0.04 2.99 2.52 2zcnD1 LYS 44 HE3 -1.13 -0.05 -0.05 -0.04 2.99 1.71 2zcnD1 GLU 45 H 0.17 0.11 -0.11 -0.55 8.60 8.22 2zcnD1 GLU 45 HA 0.26 0.13 0.44 -0.75 4.29 4.36 2zcnD1 GLU 45 HB2 0.16 0.05 0.09 -0.04 2.09 2.35 2zcnD1 GLU 45 HB3 0.11 -0.02 0.02 -0.04 1.99 2.06 2zcnD1 GLU 45 HG2 0.04 0.01 -0.19 -0.04 2.34 2.17 2zcnD1 GLU 45 HG3 -0.07 0.02 0.05 -0.04 2.34 2.30 2zcnD1 GLU 46 H 0.13 0.07 -0.31 -0.55 8.60 7.95 2zcnD1 GLU 46 HA 0.11 0.10 0.44 -0.75 4.29 4.19 2zcnD1 GLU 46 HB2 0.14 0.03 0.12 -0.04 2.09 2.33 2zcnD1 GLU 46 HB3 0.20 -0.05 0.17 -0.04 1.99 2.26 2zcnD1 GLU 46 HG2 0.59 0.07 -0.21 -0.04 2.34 2.75 2zcnD1 GLU 46 HG3 0.22 -0.01 0.09 -0.04 2.34 2.60 2zcnD1 ILE 47 H 0.06 0.29 -0.21 -0.55 8.25 7.85 2zcnD1 ILE 47 HA -0.46 0.07 0.42 -0.75 4.18 3.46 2zcnD1 ILE 47 HB 0.12 0.11 0.10 -0.04 1.89 2.19 2zcnD1 ILE 47 HG12 -1.26 0.02 -0.04 -0.04 1.49 0.17 2zcnD1 ILE 47 HG13 -0.19 0.06 0.02 -0.04 1.21 1.07 2zcnD1 ILE 47 HG23 -0.13 -0.00 -0.11 -0.04 0.93 0.65 2zcnD1 ILE 47 HD13 -0.15 -0.01 -0.08 -0.04 0.88 0.60 2zcnD1 TYR 48 H 0.24 0.45 -0.20 -0.55 8.29 8.22 2zcnD1 TYR 48 HA -0.18 0.04 0.42 -0.75 4.56 4.09 2zcnD1 TYR 48 HB2 -0.33 0.03 0.10 -0.04 3.06 2.81 2zcnD1 TYR 48 HB3 -0.22 0.10 0.20 -0.04 2.98 3.03 2zcnD1 TYR 48 HD2 -1.12 0.01 -0.05 -0.04 7.15 5.95 2zcnD1 TYR 48 HE2 -0.28 0.03 -0.04 -0.04 6.85 6.52 2zcnD1 ARG 49 H 0.07 0.66 -0.01 -0.55 8.46 8.63 2zcnD1 ARG 49 HA -0.11 0.01 0.43 -0.75 4.34 3.92 2zcnD1 ARG 49 HB2 0.05 0.03 0.11 -0.04 1.90 2.05 2zcnD1 ARG 49 HB3 0.06 0.09 0.12 -0.04 1.80 2.04 2zcnD1 ARG 49 HG2 0.03 -0.03 0.05 -0.04 1.67 1.67 2zcnD1 ARG 49 HG3 0.04 -0.02 -0.00 -0.04 1.67 1.64 2zcnD1 ARG 49 HD2 0.07 0.01 -0.26 -0.04 3.22 3.00 2zcnD1 ARG 49 HD3 0.06 -0.01 -0.05 -0.04 3.22 3.18 2zcnD1 LYS 50 H 0.05 0.50 -0.23 -0.55 8.42 8.19 2zcnD1 LYS 50 HA 0.06 0.03 0.52 -0.75 4.32 4.18 2zcnD1 LYS 50 HB2 0.16 0.13 0.16 -0.04 1.87 2.28 2zcnD1 LYS 50 HB3 0.11 -0.01 -0.07 -0.04 1.79 1.78 2zcnD1 LYS 50 HG2 0.12 -0.01 0.03 -0.04 1.46 1.56 2zcnD1 LYS 50 HG3 0.25 0.02 0.01 -0.04 1.46 1.71 2zcnD1 LYS 50 HD2 0.09 -0.02 0.01 -0.04 1.69 1.73 2zcnD1 LYS 50 HD3 0.07 -0.04 0.06 -0.04 1.68 1.74 2zcnD1 LYS 50 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 2zcnD1 LYS 50 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.95 2zcnD1 SER 51 H -0.02 0.47 -0.22 -0.55 8.46 8.15 2zcnD1 SER 51 HA 0.03 0.01 0.50 -0.75 4.49 4.28 2zcnD1 SER 51 HB2 -0.06 0.09 0.15 -0.04 3.95 4.09 2zcnD1 SER 51 HB3 0.08 -0.05 -0.04 -0.04 3.93 3.88 2zcnD1 VAL 52 H -0.27 0.65 -0.09 -0.55 8.24 7.98 2zcnD1 VAL 52 HA -0.12 0.03 0.45 -0.75 4.13 3.74 2zcnD1 VAL 52 HB -0.19 0.11 0.15 -0.04 2.12 2.15 2zcnD1 VAL 52 HG13 0.09 -0.01 -0.09 -0.04 0.97 0.91 2zcnD1 VAL 52 HG23 -0.73 0.03 0.00 -0.04 0.95 0.21 2zcnD1 GLU 53 H -0.02 0.54 -0.16 -0.55 8.60 8.41 2zcnD1 GLU 53 HA -0.21 -0.00 0.42 -0.75 4.29 3.75 2zcnD1 GLU 53 HB2 0.07 0.06 0.14 -0.04 2.09 2.31 2zcnD1 GLU 53 HB3 0.05 0.13 0.17 -0.04 1.99 2.30 2zcnD1 GLU 53 HG2 0.08 -0.01 -0.18 -0.04 2.34 2.19 2zcnD1 GLU 53 HG3 0.12 -0.04 0.02 -0.04 2.34 2.41 2zcnD1 ASN 54 H 0.06 0.56 -0.23 -0.55 8.53 8.37 2zcnD1 ASN 54 HA 0.11 -0.02 0.44 -0.75 4.76 4.54 2zcnD1 ASN 54 HB2 0.08 0.02 0.12 -0.04 2.88 3.07 2zcnD1 ASN 54 HB3 0.10 0.17 0.19 -0.04 2.79 3.20 2zcnD1 ASN 54 HD21 0.11 -0.02 -0.03 -0.04 7.03 7.04 2zcnD1 ASN 54 HD22 0.08 -0.01 -0.01 -0.04 7.74 7.76 2zcnD1 CYS 55 H 0.12 0.51 -0.27 -0.55 8.50 8.32 2zcnD1 CYS 55 HA 0.30 -0.03 0.41 -0.75 4.58 4.51 2zcnD1 CYS 55 HB2 0.17 0.03 0.11 -0.04 2.97 3.24 2zcnD1 CYS 55 HB3 0.04 0.16 0.22 -0.04 2.97 3.35 2zcnD1 PHE 56 H 0.23 0.59 -0.04 -0.55 8.34 8.57 2zcnD1 PHE 56 HA 0.35 0.01 0.39 -0.75 4.62 4.61 2zcnD1 PHE 56 HB2 -0.24 0.11 0.17 -0.04 3.15 3.15 2zcnD1 PHE 56 HB3 0.06 -0.03 0.00 -0.04 3.06 3.05 2zcnD1 PHE 56 HD2 -0.04 0.11 -0.01 -0.04 7.28 7.30 2zcnD1 PHE 56 HE2 -0.04 -0.01 -0.07 -0.04 7.38 7.21 2zcnD1 PHE 56 HZ -0.27 0.01 -0.03 -0.04 7.32 6.99 2zcnD1 ASN 57 H 0.19 0.55 -0.18 -0.55 8.53 8.54 2zcnD1 ASN 57 HA 0.17 -0.01 0.45 -0.75 4.76 4.61 2zcnD1 ASN 57 HB2 0.12 0.11 0.13 -0.04 2.88 3.20 2zcnD1 ASN 57 HB3 0.10 -0.05 -0.00 -0.04 2.79 2.79 2zcnD1 ASN 57 HD21 0.10 -0.05 -0.05 -0.04 7.03 6.99 2zcnD1 ASN 57 HD22 0.09 -0.03 -0.04 -0.04 7.74 7.72 2zcnD1 TYR 58 H 0.14 0.59 -0.18 -0.55 8.29 8.28 2zcnD1 TYR 58 HA -0.11 -0.00 0.49 -0.75 4.56 4.18 2zcnD1 TYR 58 HB2 -0.44 -0.02 0.12 -0.04 3.06 2.68 2zcnD1 TYR 58 HB3 -0.60 0.18 0.23 -0.04 2.98 2.75 2zcnD1 TYR 58 HD2 -0.92 0.04 -0.06 -0.04 7.15 6.17 2zcnD1 TYR 58 HE2 -0.60 0.01 -0.00 -0.04 6.85 6.22 2zcnD1 PHE 59 H 0.19 0.56 -0.06 -0.55 8.34 8.48 2zcnD1 PHE 59 HA -0.10 0.02 0.51 -0.75 4.62 4.30 2zcnD1 PHE 59 HB2 0.17 0.09 0.16 -0.04 3.15 3.52 2zcnD1 PHE 59 HB3 0.17 -0.03 -0.01 -0.04 3.06 3.16 2zcnD1 PHE 59 HD2 0.10 0.04 -0.04 -0.04 7.28 7.34 2zcnD1 PHE 59 HE2 -0.06 0.06 -0.11 -0.04 7.38 7.24 2zcnD1 PHE 59 HZ 0.00 -0.05 -0.26 -0.04 7.32 6.98 2zcnD1 ILE 60 H 0.26 0.67 -0.05 -0.55 8.25 8.57 2zcnD1 ILE 60 HA 0.23 0.03 0.45 -0.75 4.18 4.13 2zcnD1 ILE 60 HB 0.17 0.03 0.16 -0.04 1.89 2.21 2zcnD1 ILE 60 HG12 0.20 -0.03 -0.01 -0.04 1.49 1.61 2zcnD1 ILE 60 HG13 0.30 0.03 0.04 -0.04 1.21 1.54 2zcnD1 ILE 60 HG23 0.13 -0.01 -0.14 -0.04 0.93 0.86 2zcnD1 ILE 60 HD13 0.20 -0.02 -0.11 -0.04 0.88 0.91 2zcnD1 ASP 61 H 0.07 0.65 -0.05 -0.55 8.40 8.53 2zcnD1 ASP 61 HA 0.06 -0.01 0.38 -0.75 4.63 4.30 2zcnD1 ASP 61 HB2 -0.04 0.12 0.16 -0.04 2.71 2.92 2zcnD1 ASP 61 HB3 -0.01 -0.07 0.00 -0.04 2.70 2.59 2zcnD1 PHE 62 H 0.00 0.47 -0.36 -0.55 8.34 7.90 2zcnD1 PHE 62 HA -0.14 -0.01 0.41 -0.75 4.62 4.12 2zcnD1 PHE 62 HB2 -0.72 0.08 0.13 -0.04 3.15 2.60 2zcnD1 PHE 62 HB3 -0.15 0.04 0.14 -0.04 3.06 3.06 2zcnD1 PHE 62 HD2 -0.22 0.02 -0.23 -0.04 7.28 6.80 2zcnD1 PHE 62 HE2 -0.08 0.03 -0.26 -0.04 7.38 7.03 2zcnD1 PHE 62 HZ -0.12 0.11 -0.30 -0.04 7.32 6.97 2zcnD1 LEU 63 H 0.30 0.62 -0.04 -0.55 8.37 8.70 2zcnD1 LEU 63 HA 0.44 0.01 0.42 -0.75 4.35 4.46 2zcnD1 LEU 63 HB2 0.27 0.08 0.13 -0.04 1.64 2.08 2zcnD1 LEU 63 HB3 0.34 -0.06 -0.01 -0.04 1.64 1.86 2zcnD1 LEU 63 HG 0.40 0.11 0.10 -0.04 1.64 2.21 2zcnD1 LEU 63 HD13 0.25 -0.04 -0.06 -0.04 0.93 1.04 2zcnD1 LEU 63 HD23 0.30 -0.02 0.00 -0.04 0.89 1.13 2zcnD1 LEU 64 H 0.17 0.43 -0.32 -0.55 8.37 8.10 2zcnD1 LEU 64 HA 0.19 0.07 0.55 -0.75 4.35 4.41 2zcnD1 LEU 64 HB2 0.10 0.11 0.07 -0.04 1.64 1.89 2zcnD1 LEU 64 HB3 0.10 -0.09 0.00 -0.04 1.64 1.61 2zcnD1 LEU 64 HG 0.11 -0.05 -0.00 -0.04 1.64 1.66 2zcnD1 LEU 64 HD13 0.17 0.04 -0.15 -0.04 0.93 0.95 2zcnD1 LEU 64 HD23 0.10 -0.02 -0.09 -0.04 0.89 0.84 2zcnD1 ARG 65 H 0.03 0.34 -0.35 -0.55 8.46 7.93 2zcnD1 ARG 65 HA 0.02 -0.04 0.48 -0.75 4.34 4.04 2zcnD1 ARG 65 HB2 -0.12 0.11 0.13 -0.04 1.90 1.98 2zcnD1 ARG 65 HB3 -0.25 0.11 0.17 -0.04 1.80 1.79 2zcnD1 ARG 65 HG2 -0.06 -0.14 -0.23 -0.04 1.67 1.19 2zcnD1 ARG 65 HG3 -0.03 -0.04 -0.01 -0.04 1.67 1.55 2zcnD1 ARG 65 HD2 -0.28 0.01 -0.02 -0.04 3.22 2.89 2zcnD1 ARG 65 HD3 -0.08 -0.07 -0.03 -0.04 3.22 2.99 2zcnD1 ASN 66 H 0.03 0.19 0.00 -0.55 8.53 8.22 2zcnD1 ASN 66 HA 0.04 0.11 0.62 -0.75 4.76 4.77 2zcnD1 ASN 66 HB2 0.04 0.24 -0.27 -0.04 2.88 2.85 2zcnD1 ASN 66 HB3 -0.00 -0.02 0.14 -0.04 2.79 2.87 2zcnD1 ASN 66 HD21 -0.47 0.28 -0.07 -0.04 7.03 6.72 2zcnD1 ASN 66 HD22 -0.38 0.12 -0.10 -0.04 7.74 7.33 2zcnD1 HIS 67 H 0.10 0.21 0.03 -0.55 8.41 8.21 2zcnD1 HIS 67 HA -0.01 0.08 0.35 -0.75 4.63 4.30 2zcnD1 HIS 67 HB2 -0.02 0.04 0.12 -0.04 3.26 3.36 2zcnD1 HIS 67 HB3 -0.01 -0.08 0.11 -0.04 3.20 3.17 2zcnD1 HIS 67 HD2 -0.00 -0.02 -0.14 -0.04 6.97 6.76 2zcnD1 HIS 67 HE1 -0.00 0.00 -0.01 -0.04 7.75 7.70 2zcnD1 ASP 68 H 0.08 0.04 -0.13 -0.55 8.40 7.84 2zcnD1 ASP 68 HA -0.08 0.22 0.71 -0.75 4.63 4.72 2zcnD1 ASP 68 HB2 0.03 -0.06 0.02 -0.04 2.71 2.65 2zcnD1 ASP 68 HB3 0.01 0.03 0.08 -0.04 2.70 2.78 2zcnD1 ASP 69 H -0.04 0.47 -0.40 -0.55 8.40 7.88 2zcnD1 ASP 69 HA -0.02 0.09 0.24 -0.75 4.63 4.18 2zcnD1 ASP 69 HB2 0.03 0.15 0.07 -0.04 2.71 2.91 2zcnD1 ASP 69 HB3 0.14 -0.04 0.19 -0.04 2.70 2.94 2zcnD1 ASN 70 H -0.15 -0.00 -0.31 -0.55 8.53 7.53 2zcnD1 ASN 70 HA -0.04 0.13 0.60 -0.75 4.76 4.69 2zcnD1 ASN 70 HB2 -0.02 0.03 -0.04 -0.04 2.88 2.80 2zcnD1 ASN 70 HB3 -0.03 0.01 0.13 -0.04 2.79 2.85 2zcnD1 ASN 70 HD21 0.00 -0.05 -0.09 -0.04 7.03 6.85 2zcnD1 ASN 70 HD22 0.01 0.05 -0.07 -0.04 7.74 7.69 2zcnD1 TYR 71 H 0.05 0.25 0.12 -0.55 8.29 8.16 2zcnD1 TYR 71 HA -0.28 0.24 0.88 -0.75 4.56 4.65 2zcnD1 TYR 71 HB2 -0.16 -0.02 0.06 -0.04 3.06 2.89 2zcnD1 TYR 71 HB3 -0.33 0.25 0.08 -0.04 2.98 2.93 2zcnD1 TYR 71 HD2 -0.79 0.05 -0.19 -0.04 7.15 6.18 2zcnD1 TYR 71 HE2 -0.17 0.03 -0.06 -0.04 6.85 6.60 2zcnD1 SER 72 H 0.03 -0.06 -0.24 -0.55 8.46 7.64 2zcnD1 SER 72 HA -0.01 0.26 0.52 -0.75 4.49 4.50 2zcnD1 SER 72 HB2 -0.08 0.01 0.19 -0.04 3.95 4.04 2zcnD1 SER 72 HB3 -0.02 0.09 0.11 -0.04 3.93 4.07 2zcnD1 ILE 73 H -0.10 0.19 0.18 -0.55 8.25 7.96 2zcnD1 ILE 73 HA 0.14 0.20 0.44 -0.75 4.18 4.20 2zcnD1 ILE 73 HB -0.10 -0.03 0.12 -0.04 1.89 1.84 2zcnD1 ILE 73 HG12 -0.20 -0.05 0.12 -0.04 1.49 1.32 2zcnD1 ILE 73 HG13 -0.03 0.08 0.06 -0.04 1.21 1.29 2zcnD1 ILE 73 HG23 0.05 0.02 -0.05 -0.04 0.93 0.92 2zcnD1 ILE 73 HD13 0.08 0.03 -0.01 -0.04 0.88 0.94 2zcnD1 ASP 74 H -0.05 0.09 -0.09 -0.55 8.40 7.81 2zcnD1 ASP 74 HA -0.10 0.12 0.45 -0.75 4.63 4.34 2zcnD1 ASP 74 HB2 -0.03 -0.05 0.04 -0.04 2.71 2.63 2zcnD1 ASP 74 HB3 -0.03 0.05 -0.06 -0.04 2.70 2.62 2zcnD1 GLY 75 H 0.08 -0.04 -0.62 -0.55 8.43 7.30 2zcnD1 GLY 75 HA2 0.12 -0.02 0.34 -0.51 4.01 3.94 2zcnD1 GLY 75 HA3 0.16 0.21 0.09 -0.51 4.01 3.96 2zcnD1 LEU 76 H 0.24 0.37 -0.21 -0.55 8.37 8.22 2zcnD1 LEU 76 HA -0.40 0.07 0.45 -0.75 4.35 3.71 2zcnD1 LEU 76 HB2 0.13 0.08 0.06 -0.04 1.64 1.88 2zcnD1 LEU 76 HB3 0.25 0.08 0.17 -0.04 1.64 2.10 2zcnD1 LEU 76 HG 0.02 -0.05 -0.23 -0.04 1.64 1.34 2zcnD1 LEU 76 HD13 -0.19 -0.01 0.01 -0.04 0.93 0.70 2zcnD1 LEU 76 HD23 0.35 0.01 -0.05 -0.04 0.89 1.16 2zcnD1 TYR 77 H 0.38 0.47 -0.14 -0.55 8.29 8.45 2zcnD1 TYR 77 HA 0.08 0.04 0.46 -0.75 4.56 4.39 2zcnD1 TYR 77 HB2 -0.12 0.07 0.17 -0.04 3.06 3.13 2zcnD1 TYR 77 HB3 -0.31 -0.04 0.02 -0.04 2.98 2.62 2zcnD1 TYR 77 HD2 -0.82 0.07 0.03 -0.04 7.15 6.39 2zcnD1 TYR 77 HE2 -0.21 0.02 -0.02 -0.04 6.85 6.60 2zcnD1 GLN 78 H 0.20 0.48 -0.22 -0.55 8.47 8.38 2zcnD1 GLN 78 HA 0.26 -0.01 0.44 -0.75 4.36 4.30 2zcnD1 GLN 78 HB2 0.16 0.16 0.12 -0.04 2.15 2.56 2zcnD1 GLN 78 HB3 0.17 -0.06 0.02 -0.04 2.02 2.10 2zcnD1 GLN 78 HG2 0.07 -0.06 0.01 -0.04 2.40 2.38 2zcnD1 GLN 78 HG3 0.08 0.33 0.07 -0.04 2.39 2.83 2zcnD1 GLN 78 HE21 0.01 -0.03 -0.06 -0.04 6.97 6.85 2zcnD1 GLN 78 HE22 -0.00 0.00 -0.06 -0.04 7.69 7.59 2zcnD1 PHE 79 H 0.28 0.55 -0.13 -0.55 8.34 8.49 2zcnD1 PHE 79 HA 0.11 0.04 0.47 -0.75 4.62 4.49 2zcnD1 PHE 79 HB2 -0.01 0.06 0.13 -0.04 3.15 3.29 2zcnD1 PHE 79 HB3 -0.17 0.14 0.22 -0.04 3.06 3.21 2zcnD1 PHE 79 HD2 0.04 0.05 -0.07 -0.04 7.28 7.25 2zcnD1 PHE 79 HE2 0.03 0.07 -0.00 -0.04 7.38 7.44 2zcnD1 PHE 79 HZ -0.02 -0.05 -0.02 -0.04 7.32 7.20 2zcnD1 LEU 80 H 0.29 0.47 -0.22 -0.55 8.37 8.37 2zcnD1 LEU 80 HA 0.07 0.02 0.42 -0.75 4.35 4.10 2zcnD1 LEU 80 HB2 0.25 0.12 0.14 -0.04 1.64 2.11 2zcnD1 LEU 80 HB3 0.06 -0.06 -0.00 -0.04 1.64 1.59 2zcnD1 LEU 80 HG 0.25 0.18 0.07 -0.04 1.64 2.10 2zcnD1 LEU 80 HD13 -0.02 -0.03 -0.05 -0.04 0.93 0.79 2zcnD1 LEU 80 HD23 0.25 -0.02 -0.01 -0.04 0.89 1.07 2zcnD1 PHE 81 H 0.35 0.57 -0.08 -0.55 8.34 8.62 2zcnD1 PHE 81 HA 0.04 -0.01 0.46 -0.75 4.62 4.36 2zcnD1 PHE 81 HB2 0.15 0.03 0.12 -0.04 3.15 3.41 2zcnD1 PHE 81 HB3 0.08 0.09 0.22 -0.04 3.06 3.42 2zcnD1 PHE 81 HD2 -0.17 0.01 0.00 -0.04 7.28 7.08 2zcnD1 PHE 81 HE2 -0.83 -0.01 -0.04 -0.04 7.38 6.46 2zcnD1 PHE 81 HZ -0.37 -0.01 -0.04 -0.04 7.32 6.86 2zcnD1 LYS 82 H 0.13 0.73 -0.09 -0.55 8.42 8.64 2zcnD1 LYS 82 HA -0.23 -0.05 0.42 -0.75 4.32 3.71 2zcnD1 LYS 82 HB2 0.04 0.18 0.17 -0.04 1.87 2.22 2zcnD1 LYS 82 HB3 0.03 -0.03 -0.01 -0.04 1.79 1.74 2zcnD1 LYS 82 HG2 -0.03 -0.08 0.02 -0.04 1.46 1.33 2zcnD1 LYS 82 HG3 0.12 0.06 0.06 -0.04 1.46 1.66 2zcnD1 LYS 82 HD2 -0.14 0.00 -0.01 -0.04 1.69 1.50 2zcnD1 LYS 82 HD3 0.01 -0.11 -0.02 -0.04 1.68 1.52 2zcnD1 LYS 82 HE2 0.10 -0.11 -0.13 -0.04 2.99 2.80 2zcnD1 LYS 82 HE3 0.05 0.12 0.00 -0.04 2.99 3.11 2zcnD1 PHE 83 H 0.06 0.55 -0.20 -0.55 8.34 8.20 2zcnD1 PHE 83 HA -0.16 -0.02 0.34 -0.75 4.62 4.02 2zcnD1 PHE 83 HB2 -0.38 0.12 0.12 -0.04 3.15 2.96 2zcnD1 PHE 83 HB3 -0.20 0.05 0.12 -0.04 3.06 2.99 2zcnD1 PHE 83 HD2 -0.13 0.03 -0.09 -0.04 7.28 7.05 2zcnD1 PHE 83 HE2 0.01 0.02 -0.00 -0.04 7.38 7.37 2zcnD1 PHE 83 HZ -0.51 -0.03 -0.04 -0.04 7.32 6.70 2zcnD1 ILE 84 H -0.11 0.53 -0.15 -0.55 8.25 7.97 2zcnD1 ILE 84 HA -1.30 0.02 0.40 -0.75 4.18 2.55 2zcnD1 ILE 84 HB -0.21 0.07 0.18 -0.04 1.89 1.89 2zcnD1 ILE 84 HG12 -0.69 -0.07 -0.01 -0.04 1.49 0.68 2zcnD1 ILE 84 HG13 -0.18 0.06 0.07 -0.04 1.21 1.12 2zcnD1 ILE 84 HG23 -1.38 -0.01 -0.06 -0.04 0.93 -0.57 2zcnD1 ILE 84 HD13 -0.20 -0.03 -0.09 -0.04 0.88 0.52 2zcnD1 PHE 85 H -0.10 0.55 -0.04 -0.55 8.34 8.20 2zcnD1 PHE 85 HA -0.19 0.10 0.58 -0.75 4.62 4.36 2zcnD1 PHE 85 HB2 -0.76 0.12 0.11 -0.04 3.15 2.58 2zcnD1 PHE 85 HB3 -0.31 -0.06 -0.03 -0.04 3.06 2.62 2zcnD1 PHE 85 HD2 -0.20 0.07 0.05 -0.04 7.28 7.16 2zcnD1 PHE 85 HE2 0.01 -0.01 -0.04 -0.04 7.38 7.30 2zcnD1 PHE 85 HZ 0.04 -0.05 -0.19 -0.04 7.32 7.08 2zcnD1 ASP 86 H -0.05 0.61 0.03 -0.55 8.40 8.44 2zcnD1 ASP 86 HA 0.04 0.14 0.73 -0.75 4.63 4.78 2zcnD1 ASP 86 HB2 0.25 0.18 0.09 -0.04 2.71 3.20 2zcnD1 ASP 86 HB3 0.18 -0.08 0.05 -0.04 2.70 2.80 2zcnD1 VAL 87 H -0.25 0.36 -0.11 -0.55 8.24 7.69 2zcnD1 VAL 87 HA -0.40 -0.04 0.49 -0.75 4.13 3.42 2zcnD1 VAL 87 HB -0.50 0.23 0.11 -0.04 2.12 1.92 2zcnD1 VAL 87 HG13 -0.24 -0.04 -0.20 -0.04 0.97 0.45 2zcnD1 VAL 87 HG23 -1.49 -0.02 0.05 -0.04 0.95 -0.56 2zcnD1 ASP 88 H 0.05 0.09 0.18 -0.55 8.40 8.16 2zcnD1 ASP 88 HA -0.01 0.10 0.46 -0.75 4.63 4.42 2zcnD1 ASP 88 HB2 0.00 0.13 0.16 -0.04 2.71 2.97 2zcnD1 ASP 88 HB3 0.05 -0.11 0.15 -0.04 2.70 2.76 2zcnD1 GLU 89 H -0.05 0.22 0.19 -0.55 8.60 8.42 2zcnD1 GLU 89 HA -0.08 0.11 0.34 -0.75 4.29 3.90 2zcnD1 GLU 89 HB2 -0.07 0.10 0.14 -0.04 2.09 2.23 2zcnD1 GLU 89 HB3 -0.08 -0.03 0.11 -0.04 1.99 1.95 2zcnD1 GLU 89 HG2 -0.11 0.03 0.00 -0.04 2.34 2.23 2zcnD1 GLU 89 HG3 -0.11 -0.01 -0.14 -0.04 2.34 2.03 2zcnD1 ARG 90 H -0.11 0.09 -0.20 -0.55 8.46 7.68 2zcnD1 ARG 90 HA -0.12 0.14 0.40 -0.75 4.34 4.00 2zcnD1 ARG 90 HB2 -0.24 0.07 -0.03 -0.04 1.90 1.66 2zcnD1 ARG 90 HB3 -0.16 0.04 0.06 -0.04 1.80 1.69 2zcnD1 ARG 90 HG2 -0.23 -0.13 -0.00 -0.04 1.67 1.27 2zcnD1 ARG 90 HG3 -0.70 0.03 -0.16 -0.04 1.67 0.81 2zcnD1 ARG 90 HD2 -0.23 0.02 -0.06 -0.04 3.22 2.91 2zcnD1 ARG 90 HD3 -0.16 0.01 -0.00 -0.04 3.22 3.03 2zcnD1 TYR 91 H -0.07 0.22 -0.32 -0.55 8.29 7.57 2zcnD1 TYR 91 HA -0.04 0.05 0.43 -0.75 4.56 4.24 2zcnD1 TYR 91 HB2 -0.39 0.19 0.11 -0.04 3.06 2.92 2zcnD1 TYR 91 HB3 -0.29 0.02 -0.04 -0.04 2.98 2.63 2zcnD1 TYR 91 HD2 -0.43 -0.04 0.04 -0.04 7.15 6.69 2zcnD1 TYR 91 HE2 -0.32 0.01 -0.10 -0.04 6.85 6.40 2zcnD1 ILE 92 H 0.11 0.36 -0.16 -0.55 8.25 8.01 2zcnD1 ILE 92 HA 0.37 0.03 0.45 -0.75 4.18 4.27 2zcnD1 ILE 92 HB -0.07 0.07 0.10 -0.04 1.89 1.95 2zcnD1 ILE 92 HG12 -0.28 -0.03 -0.03 -0.04 1.49 1.11 2zcnD1 ILE 92 HG13 -0.00 0.02 -0.11 -0.04 1.21 1.08 2zcnD1 ILE 92 HG23 -0.12 -0.02 -0.12 -0.04 0.93 0.62 2zcnD1 ILE 92 HD13 -0.31 0.02 -0.12 -0.04 0.88 0.43 2zcnD1 LYS 93 H -0.01 0.61 -0.12 -0.55 8.42 8.35 2zcnD1 LYS 93 HA -0.01 0.02 0.39 -0.75 4.32 3.96 2zcnD1 LYS 93 HB2 -0.05 0.02 0.14 -0.04 1.87 1.93 2zcnD1 LYS 93 HB3 -0.05 0.09 0.03 -0.04 1.79 1.82 2zcnD1 LYS 93 HG2 -0.12 -0.04 0.04 -0.04 1.46 1.30 2zcnD1 LYS 93 HG3 -0.10 0.15 0.06 -0.04 1.46 1.53 2zcnD1 LYS 93 HD2 -0.11 -0.08 -0.10 -0.04 1.69 1.36 2zcnD1 LYS 93 HD3 -0.12 0.13 -0.03 -0.04 1.68 1.63 2zcnD1 LYS 93 HE2 -0.16 -0.07 -0.04 -0.04 2.99 2.68 2zcnD1 LYS 93 HE3 -0.17 0.01 -0.06 -0.04 2.99 2.73 2zcnD1 LEU 94 H 0.04 0.53 -0.18 -0.55 8.37 8.21 2zcnD1 LEU 94 HA 0.05 0.02 0.36 -0.75 4.35 4.03 2zcnD1 LEU 94 HB2 -0.02 0.13 0.12 -0.04 1.64 1.82 2zcnD1 LEU 94 HB3 0.07 0.04 0.05 -0.04 1.64 1.76 2zcnD1 LEU 94 HG -0.03 -0.04 -0.12 -0.04 1.64 1.40 2zcnD1 LEU 94 HD13 0.12 0.01 -0.12 -0.04 0.93 0.90 2zcnD1 LEU 94 HD23 -0.04 -0.03 -0.14 -0.04 0.89 0.63 2zcnD1 TYR 95 H 0.26 0.59 -0.25 -0.55 8.29 8.34 2zcnD1 TYR 95 HA -0.10 -0.04 0.42 -0.75 4.56 4.08 2zcnD1 TYR 95 HB2 0.16 0.17 0.17 -0.04 3.06 3.52 2zcnD1 TYR 95 HB3 0.04 0.08 0.16 -0.04 2.98 3.21 2zcnD1 TYR 95 HD2 -0.39 0.01 -0.15 -0.04 7.15 6.58 2zcnD1 TYR 95 HE2 -0.46 -0.02 -0.05 -0.04 6.85 6.29 2zcnD1 VAL 96 H 0.17 0.66 -0.02 -0.55 8.24 8.50 2zcnD1 VAL 96 HA 0.08 -0.01 0.42 -0.75 4.13 3.87 2zcnD1 VAL 96 HB 0.04 0.12 0.11 -0.04 2.12 2.35 2zcnD1 VAL 96 HG13 0.04 -0.02 -0.08 -0.04 0.97 0.86 2zcnD1 VAL 96 HG23 0.13 0.03 -0.02 -0.04 0.95 1.05 2zcnD1 GLN 97 H 0.04 0.47 -0.41 -0.55 8.47 8.02 2zcnD1 GLN 97 HA 0.01 0.06 0.58 -0.75 4.36 4.25 2zcnD1 GLN 97 HB2 0.05 0.14 0.09 -0.04 2.15 2.39 2zcnD1 GLN 97 HB3 0.03 -0.17 0.09 -0.04 2.02 1.94 2zcnD1 GLN 97 HG2 -0.01 -0.08 0.01 -0.04 2.40 2.29 2zcnD1 GLN 97 HG3 -0.00 0.10 0.02 -0.04 2.39 2.47 2zcnD1 GLN 97 HE21 0.01 0.07 -0.12 -0.04 6.97 6.89 2zcnD1 GLN 97 HE22 -0.01 -0.09 -0.04 -0.04 7.69 7.52 2zcnD1 LEU 98 H -0.03 0.57 -0.42 -0.55 8.37 7.94 2zcnD1 LEU 98 HA 0.04 -0.03 0.40 -0.75 4.35 4.00 2zcnD1 LEU 98 HB2 -0.14 0.14 0.12 -0.04 1.64 1.72 2zcnD1 LEU 98 HB3 -0.05 -0.11 0.05 -0.04 1.64 1.49 2zcnD1 LEU 98 HG -0.17 0.25 0.19 -0.04 1.64 1.87 2zcnD1 LEU 98 HD13 -0.48 -0.02 0.04 -0.04 0.93 0.43 2zcnD1 LEU 98 HD23 -0.03 -0.05 0.01 -0.04 0.89 0.78 2zcnD1 SER 99 H -0.01 0.35 -0.36 -0.55 8.46 7.90 2zcnD1 SER 99 HA -0.00 0.02 0.29 -0.75 4.49 4.05 2zcnD1 SER 99 HB2 0.01 -0.04 0.09 -0.04 3.95 3.97 2zcnD1 SER 99 HB3 0.01 -0.01 0.09 -0.04 3.93 3.98 2zcnD1 SER 100 H -0.00 0.47 -0.51 -0.55 8.46 7.87 2zcnD1 SER 100 HA -0.01 0.20 0.93 -0.75 4.49 4.86 2zcnD1 SER 100 HB2 -0.01 -0.06 0.16 -0.04 3.95 4.00 2zcnD1 SER 100 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 2zcnD1 ALA 101 H -0.02 0.48 -0.17 -0.55 8.40 8.15 2zcnD1 ALA 101 HA -0.19 -0.00 0.40 -0.75 4.34 3.79 2zcnD1 ALA 101 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 2zcnD1 PRO 102 HA -0.07 0.09 0.49 -0.51 4.44 4.44 2zcnD1 PRO 102 HB2 -0.10 -0.09 0.04 -0.04 2.28 2.09 2zcnD1 PRO 102 HB3 -0.14 0.08 0.13 -0.04 2.02 2.05 2zcnD1 PRO 102 HG2 -0.20 -0.06 0.11 -0.04 2.03 1.84 2zcnD1 PRO 102 HG3 -0.63 0.02 0.08 -0.04 2.03 1.47 2zcnD1 PRO 102 HD2 -0.37 0.11 0.22 -0.04 3.68 3.60 2zcnD1 PRO 102 HD3 -0.68 0.15 0.20 -0.04 3.65 3.28 2zcnD1 GLU 103 H -0.03 0.19 0.18 -0.55 8.60 8.40 2zcnD1 GLU 103 HA -0.02 0.13 0.34 -0.75 4.29 3.98 2zcnD1 GLU 103 HB2 -0.01 -0.03 0.11 -0.04 2.09 2.11 2zcnD1 GLU 103 HB3 -0.01 0.02 0.07 -0.04 1.99 2.04 2zcnD1 GLU 103 HG2 -0.02 -0.01 0.17 -0.04 2.34 2.44 2zcnD1 GLU 103 HG3 -0.01 0.03 0.08 -0.04 2.34 2.39 2zcnD1 ALA 104 H -0.02 0.08 -0.24 -0.55 8.40 7.68 2zcnD1 ALA 104 HA -0.01 0.07 0.34 -0.75 4.34 3.99 2zcnD1 ALA 104 HB3 -0.01 0.01 0.03 -0.04 1.41 1.41 2zcnD1 LEU 105 H -0.03 0.54 -0.48 -0.55 8.37 7.86 2zcnD1 LEU 105 HA -0.00 0.11 0.78 -0.75 4.35 4.49 2zcnD1 LEU 105 HB2 -0.00 0.20 -0.00 -0.04 1.64 1.79 2zcnD1 LEU 105 HB3 0.02 -0.06 0.11 -0.04 1.64 1.67 2zcnD1 LEU 105 HG -0.03 -0.06 -0.08 -0.04 1.64 1.42 2zcnD1 LEU 105 HD13 0.06 0.01 -0.01 -0.04 0.93 0.94 2zcnD1 LEU 105 HD23 0.01 0.01 -0.13 -0.04 0.89 0.74 2zcnD1 ASN 106 H -0.01 0.77 -0.07 -0.55 8.53 8.67 2zcnD1 ASN 106 HA -0.01 0.08 0.32 -0.75 4.76 4.40 2zcnD1 ASN 106 HB2 -0.01 0.05 0.18 -0.04 2.88 3.05 2zcnD1 ASN 106 HB3 -0.01 -0.02 -0.05 -0.04 2.79 2.68 2zcnD1 ASN 106 HD21 -0.01 0.00 0.04 -0.04 7.03 7.02 2zcnD1 ASN 106 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.72 2zcnD1 SER 107 H -0.02 0.20 -0.08 -0.55 8.46 8.01 2zcnD1 SER 107 HA -0.01 0.10 0.45 -0.75 4.49 4.27 2zcnD1 SER 107 HB2 -0.03 0.03 0.05 -0.04 3.95 3.95 2zcnD1 SER 107 HB3 -0.02 0.03 0.08 -0.04 3.93 3.97 2zcnD1 GLU 108 H -0.02 0.14 -0.25 -0.55 8.60 7.93 2zcnD1 GLU 108 HA -0.08 0.07 0.47 -0.75 4.29 3.99 2zcnD1 GLU 108 HB2 -0.03 -0.00 0.09 -0.04 2.09 2.11 2zcnD1 GLU 108 HB3 0.01 0.06 0.10 -0.04 1.99 2.13 2zcnD1 GLU 108 HG2 0.13 0.02 -0.24 -0.04 2.34 2.22 2zcnD1 GLU 108 HG3 -0.09 -0.02 0.05 -0.04 2.34 2.23 2zcnD1 ILE 109 H 0.01 0.60 -0.11 -0.55 8.25 8.20 2zcnD1 ILE 109 HA 0.04 0.02 0.50 -0.75 4.18 3.98 2zcnD1 ILE 109 HB 0.01 0.12 0.12 -0.04 1.89 2.10 2zcnD1 ILE 109 HG12 0.09 -0.04 0.01 -0.04 1.49 1.51 2zcnD1 ILE 109 HG13 0.04 0.01 0.05 -0.04 1.21 1.28 2zcnD1 ILE 109 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.81 2zcnD1 ILE 109 HD13 0.03 -0.00 -0.06 -0.04 0.88 0.80 2zcnD1 LYS 110 H -0.01 0.71 0.01 -0.55 8.42 8.57 2zcnD1 LYS 110 HA -0.02 0.01 0.39 -0.75 4.32 3.94 2zcnD1 LYS 110 HB2 -0.01 0.15 0.15 -0.04 1.87 2.12 2zcnD1 LYS 110 HB3 -0.01 0.04 0.10 -0.04 1.79 1.88 2zcnD1 LYS 110 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2zcnD1 LYS 110 HG3 -0.01 0.00 0.03 -0.04 1.46 1.45 2zcnD1 LYS 110 HD2 -0.00 -0.01 -0.03 -0.04 1.69 1.61 2zcnD1 LYS 110 HD3 -0.01 -0.00 -0.02 -0.04 1.68 1.61 2zcnD1 LYS 110 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2zcnD1 LYS 110 HE3 -0.01 0.01 -0.07 -0.04 2.99 2.88 2zcnD1 HIS 111 H 0.00 0.61 -0.25 -0.55 8.41 8.23 2zcnD1 HIS 111 HA -0.11 -0.02 0.42 -0.75 4.63 4.17 2zcnD1 HIS 111 HB2 -0.15 0.05 0.15 -0.04 3.26 3.28 2zcnD1 HIS 111 HB3 -0.31 0.12 0.16 -0.04 3.20 3.12 2zcnD1 HIS 111 HD2 -0.33 0.01 -0.09 -0.04 6.97 6.52 2zcnD1 HIS 111 HE1 -0.06 -0.00 0.00 -0.04 7.75 7.65 2zcnD1 HIS 112 H -0.26 0.46 -0.15 -0.55 8.41 7.92 2zcnD1 HIS 112 HA -0.36 0.01 0.50 -0.75 4.63 4.02 2zcnD1 HIS 112 HB2 -1.17 0.12 0.18 -0.04 3.26 2.34 2zcnD1 HIS 112 HB3 -2.10 -0.06 0.01 -0.04 3.20 1.01 2zcnD1 HIS 112 HD2 -0.19 0.00 -0.10 -0.04 6.97 6.63 2zcnD1 HIS 112 HE1 0.02 -0.01 0.01 -0.04 7.75 7.72 2zcnD1 LEU 113 H -0.20 0.66 -0.10 -0.55 8.37 8.18 2zcnD1 LEU 113 HA 0.16 -0.00 0.47 -0.75 4.35 4.22 2zcnD1 LEU 113 HB2 -0.02 0.15 0.19 -0.04 1.64 1.92 2zcnD1 LEU 113 HB3 0.05 -0.05 0.00 -0.04 1.64 1.60 2zcnD1 LEU 113 HG 0.04 0.16 -0.03 -0.04 1.64 1.78 2zcnD1 LEU 113 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 2zcnD1 LEU 113 HD23 0.23 -0.02 -0.01 -0.04 0.89 1.05 2zcnD1 GLN 114 H -0.11 0.58 -0.14 -0.55 8.47 8.25 2zcnD1 GLN 114 HA -0.04 0.01 0.49 -0.75 4.36 4.08 2zcnD1 GLN 114 HB2 -0.09 0.08 0.13 -0.04 2.15 2.23 2zcnD1 GLN 114 HB3 -0.20 0.09 0.11 -0.04 2.02 1.98 2zcnD1 GLN 114 HG2 -0.05 -0.06 0.10 -0.04 2.40 2.35 2zcnD1 GLN 114 HG3 -0.04 -0.01 0.03 -0.04 2.39 2.32 2zcnD1 GLN 114 HE21 -0.03 -0.01 -0.02 -0.04 6.97 6.88 2zcnD1 GLN 114 HE22 -0.03 -0.01 -0.01 -0.04 7.69 7.61 2zcnD1 GLU 115 H -0.19 0.46 -0.18 -0.55 8.60 8.14 2zcnD1 GLU 115 HA -0.06 -0.01 0.35 -0.75 4.29 3.82 2zcnD1 GLU 115 HB2 -0.18 -0.00 0.13 -0.04 2.09 1.99 2zcnD1 GLU 115 HB3 -0.07 0.13 0.21 -0.04 1.99 2.22 2zcnD1 GLU 115 HG2 0.08 0.01 -0.39 -0.04 2.34 2.00 2zcnD1 GLU 115 HG3 0.02 -0.05 0.02 -0.04 2.34 2.29 2zcnD1 ILE 116 H 0.08 0.63 -0.08 -0.55 8.25 8.32 2zcnD1 ILE 116 HA 0.17 0.04 0.53 -0.75 4.18 4.17 2zcnD1 ILE 116 HB 0.41 0.04 0.10 -0.04 1.89 2.40 2zcnD1 ILE 116 HG12 0.20 -0.02 -0.03 -0.04 1.49 1.61 2zcnD1 ILE 116 HG13 0.26 -0.02 0.04 -0.04 1.21 1.44 2zcnD1 ILE 116 HG23 0.30 0.02 0.02 -0.04 0.93 1.23 2zcnD1 ILE 116 HD13 0.35 0.01 -0.04 -0.04 0.88 1.16 2zcnD1 ASN 117 H 0.07 0.46 -0.29 -0.55 8.53 8.23 2zcnD1 ASN 117 HA 0.08 0.02 0.40 -0.75 4.76 4.51 2zcnD1 ASN 117 HB2 0.04 0.08 0.14 -0.04 2.88 3.10 2zcnD1 ASN 117 HB3 0.01 0.11 0.20 -0.04 2.79 3.07 2zcnD1 ASN 117 HD21 -0.07 -0.04 -0.08 -0.04 7.03 6.81 2zcnD1 ASN 117 HD22 -0.04 0.03 -0.11 -0.04 7.74 7.59 2zcnD1 THR 118 H 0.03 0.58 -0.02 -0.55 8.28 8.31 2zcnD1 THR 118 HA 0.04 -0.01 0.45 -0.75 4.39 4.11 2zcnD1 THR 118 HB 0.01 0.10 0.14 -0.04 4.32 4.54 2zcnD1 THR 118 HG23 0.02 -0.01 -0.07 -0.04 1.22 1.11 2zcnD1 THR 119 H 0.08 0.55 -0.19 -0.55 8.28 8.17 2zcnD1 THR 119 HA 0.09 -0.00 0.38 -0.75 4.39 4.11 2zcnD1 THR 119 HB 0.14 0.08 0.14 -0.04 4.32 4.64 2zcnD1 THR 119 HG23 0.14 -0.02 -0.10 -0.04 1.22 1.20 2zcnD1 LEU 120 H 0.12 0.63 -0.18 -0.55 8.37 8.40 2zcnD1 LEU 120 HA 0.14 0.02 0.40 -0.75 4.35 4.15 2zcnD1 LEU 120 HB2 0.12 0.27 0.21 -0.04 1.64 2.20 2zcnD1 LEU 120 HB3 0.10 0.02 0.16 -0.04 1.64 1.89 2zcnD1 LEU 120 HG 0.05 -0.05 -0.05 -0.04 1.64 1.55 2zcnD1 LEU 120 HD13 0.15 -0.01 0.02 -0.04 0.93 1.05 2zcnD1 LEU 120 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.87 2zcnD1 HIS 121 H 0.18 0.77 -0.04 -0.55 8.41 8.77 2zcnD1 HIS 121 HA 0.02 -0.05 0.39 -0.75 4.63 4.23 2zcnD1 HIS 121 HB2 0.01 0.15 0.15 -0.04 3.26 3.54 2zcnD1 HIS 121 HB3 0.02 0.07 0.13 -0.04 3.20 3.37 2zcnD1 HIS 121 HD2 -0.01 0.01 -0.00 -0.04 6.97 6.92 2zcnD1 HIS 121 HE1 -0.02 -0.04 -0.03 -0.04 7.75 7.62 2zcnD1 ASP 122 H 0.13 0.65 -0.09 -0.55 8.40 8.55 2zcnD1 ASP 122 HA 0.05 -0.02 0.45 -0.75 4.63 4.35 2zcnD1 ASP 122 HB2 0.07 0.09 0.09 -0.04 2.71 2.91 2zcnD1 ASP 122 HB3 0.03 -0.05 0.05 -0.04 2.70 2.70 2zcnD1 GLU 123 H 0.09 0.54 -0.20 -0.55 8.60 8.48 2zcnD1 GLU 123 HA 0.06 0.04 0.58 -0.75 4.29 4.22 2zcnD1 GLU 123 HB2 0.15 0.05 0.08 -0.04 2.09 2.33 2zcnD1 GLU 123 HB3 0.15 0.02 0.13 -0.04 1.99 2.24 2zcnD1 GLU 123 HG2 0.29 0.23 -0.05 -0.04 2.34 2.76 2zcnD1 GLU 123 HG3 0.29 -0.07 -0.08 -0.04 2.34 2.44 2zcnD1 LEU 124 H 0.04 0.67 0.01 -0.55 8.37 8.55 2zcnD1 LEU 124 HA 0.19 0.04 0.36 -0.75 4.35 4.19 2zcnD1 LEU 124 HB2 -0.07 0.07 0.11 -0.04 1.64 1.71 2zcnD1 LEU 124 HB3 -0.04 -0.09 -0.01 -0.04 1.64 1.45 2zcnD1 LEU 124 HG -0.03 0.20 0.09 -0.04 1.64 1.86 2zcnD1 LEU 124 HD13 -0.12 -0.03 -0.05 -0.04 0.93 0.69 2zcnD1 LEU 124 HD23 -0.31 -0.01 -0.02 -0.04 0.89 0.50 2zcnD1 ILE 125 H 0.00 0.49 -0.19 -0.55 8.25 8.01 2zcnD1 ILE 125 HA 0.10 -0.06 0.42 -0.75 4.18 3.89 2zcnD1 ILE 125 HB -0.02 0.17 0.12 -0.04 1.89 2.12 2zcnD1 ILE 125 HG12 -0.06 -0.10 0.05 -0.04 1.49 1.34 2zcnD1 ILE 125 HG13 -0.19 0.03 0.07 -0.04 1.21 1.07 2zcnD1 ILE 125 HG23 0.01 -0.01 -0.11 -0.04 0.93 0.78 2zcnD1 ILE 125 HD13 -0.03 -0.02 -0.05 -0.04 0.88 0.74 2zcnD1 LYS 126 H 0.00 0.37 -0.56 -0.55 8.42 7.68 2zcnD1 LYS 126 HA -0.17 -0.01 0.38 -0.75 4.32 3.77 2zcnD1 LYS 126 HB2 -0.32 0.25 0.13 -0.04 1.87 1.88 2zcnD1 LYS 126 HB3 -0.97 -0.11 0.08 -0.04 1.79 0.76 2zcnD1 LYS 126 HG2 -0.21 -0.09 0.07 -0.04 1.46 1.19 2zcnD1 LYS 126 HG3 -0.16 0.16 0.23 -0.04 1.46 1.66 2zcnD1 LYS 126 HD2 -1.15 -0.04 0.03 -0.04 1.69 0.49 2zcnD1 LYS 126 HD3 -0.37 -0.08 0.03 -0.04 1.68 1.23 2zcnD1 LYS 126 HE2 -0.13 0.05 0.04 -0.04 2.99 2.91 2zcnD1 LYS 126 HE3 -0.21 -0.06 0.01 -0.04 2.99 2.69 2zcnD1 TYR 127 H 0.29 0.44 -0.31 -0.55 8.29 8.15 2zcnD1 TYR 127 HA 0.13 0.28 0.68 -0.75 4.56 4.89 2zcnD1 TYR 127 HB2 0.29 0.12 0.06 -0.04 3.06 3.49 2zcnD1 TYR 127 HB3 0.20 -0.14 0.03 -0.04 2.98 3.03 2zcnD1 TYR 127 HD2 0.05 0.05 -0.05 -0.04 7.15 7.16 2zcnD1 TYR 127 HE2 -0.11 0.00 -0.23 -0.04 6.85 6.47 2zcnD1 TYR 128 H 0.17 0.38 -0.26 -0.55 8.29 8.02 2zcnD1 TYR 128 HA -0.65 -0.02 0.50 -0.75 4.56 3.63 2zcnD1 TYR 128 HB2 -0.16 -0.03 0.10 -0.04 3.06 2.93 2zcnD1 TYR 128 HB3 -0.11 0.11 0.18 -0.04 2.98 3.13 2zcnD1 TYR 128 HD2 -0.63 0.03 -0.04 -0.04 7.15 6.47 2zcnD1 TYR 128 HE2 -0.12 0.05 -0.05 -0.04 6.85 6.70 2zcnD1 ASP 129 H -0.62 0.18 0.12 -0.55 8.40 7.53 2zcnD1 ASP 129 HA -0.32 0.20 0.75 -0.75 4.63 4.50 2zcnD1 ASP 129 HB2 -0.11 0.21 -0.12 -0.04 2.71 2.64 2zcnD1 ASP 129 HB3 -0.10 -0.07 0.22 -0.04 2.70 2.70 2zcnD1 PRO 130 HA -0.36 0.24 0.52 -0.51 4.44 4.33 2zcnD1 PRO 130 HB2 -0.09 0.04 0.08 -0.04 2.28 2.26 2zcnD1 PRO 130 HB3 -0.14 0.01 0.15 -0.04 2.02 2.00 2zcnD1 PRO 130 HG2 -0.14 0.02 0.05 -0.04 2.03 1.92 2zcnD1 PRO 130 HG3 -0.10 0.03 0.07 -0.04 2.03 2.00 2zcnD1 PRO 130 HD2 -0.28 0.14 0.19 -0.04 3.68 3.70 2zcnD1 PRO 130 HD3 -0.64 0.14 0.06 -0.04 3.65 3.17 2zcnD1 THR 131 H -0.13 0.02 -0.50 -0.55 8.28 7.12 2zcnD1 THR 131 HA -0.12 0.12 0.48 -0.75 4.39 4.11 2zcnD1 THR 131 HB -0.22 0.02 0.07 -0.04 4.32 4.16 2zcnD1 THR 131 HG23 -0.07 -0.01 0.00 -0.04 1.22 1.10 2zcnD1 HIS 132 H 0.03 0.33 -0.00 -0.55 8.41 8.22 2zcnD1 HIS 132 HA -0.03 0.43 1.08 -0.75 4.63 5.36 2zcnD1 HIS 132 HB2 -0.05 0.00 0.12 -0.04 3.26 3.29 2zcnD1 HIS 132 HB3 -0.01 -0.08 0.19 -0.04 3.20 3.26 2zcnD1 HIS 132 HD2 -0.03 0.02 0.04 -0.04 6.97 6.97 2zcnD1 HIS 132 HE1 -0.04 -0.02 -0.01 -0.04 7.75 7.64 2zcnD1 ILE 133 H -0.06 0.26 -0.03 -0.55 8.25 7.86 2zcnD1 ILE 133 HA 0.13 0.32 1.08 -0.75 4.18 4.95 2zcnD1 ILE 133 HB -0.13 -0.05 0.09 -0.04 1.89 1.76 2zcnD1 ILE 133 HG12 0.11 0.07 -0.14 -0.04 1.49 1.48 2zcnD1 ILE 133 HG13 -0.04 -0.09 -0.21 -0.04 1.21 0.83 2zcnD1 ILE 133 HG23 0.19 -0.02 -0.13 -0.04 0.93 0.92 2zcnD1 ILE 133 HD13 -0.40 -0.06 -0.00 -0.04 0.88 0.37 2zcnD1 ALA 134 H 0.19 0.81 0.20 -0.55 8.40 9.05 2zcnD1 ALA 134 HA 0.08 0.12 0.55 -0.75 4.34 4.33 2zcnD1 ALA 134 HB3 0.19 -0.00 0.14 -0.04 1.41 1.70 2zcnD1 LEU 135 H 0.10 0.61 -0.24 -0.55 8.37 8.29 2zcnD1 LEU 135 HA -0.08 0.10 0.67 -0.75 4.35 4.29 2zcnD1 LEU 135 HB2 0.05 -0.01 -0.13 -0.04 1.64 1.51 2zcnD1 LEU 135 HB3 -0.10 -0.07 -0.06 -0.04 1.64 1.37 2zcnD1 LEU 135 HG -0.82 0.07 -0.30 -0.04 1.64 0.54 2zcnD1 LEU 135 HD13 -0.23 -0.01 -0.20 -0.04 0.93 0.46 2zcnD1 LEU 135 HD23 -0.76 -0.00 0.00 -0.04 0.89 0.09 2zcnD1 ASP 136 H -0.03 0.07 0.12 -0.55 8.40 8.01 2zcnD1 ASP 136 HA 0.08 0.20 0.51 -0.75 4.63 4.67 2zcnD1 ASP 136 HB2 -0.03 -0.06 0.16 -0.04 2.71 2.74 2zcnD1 ASP 136 HB3 -0.00 0.12 0.12 -0.04 2.70 2.90 2zcnD1 LYS 137 H -0.17 0.17 0.18 -0.55 8.42 8.04 2zcnD1 LYS 137 HA -1.10 0.16 0.33 -0.75 4.32 2.95 2zcnD1 LYS 137 HB2 -0.23 0.02 0.20 -0.04 1.87 1.82 2zcnD1 LYS 137 HB3 -0.18 -0.02 0.08 -0.04 1.79 1.63 2zcnD1 LYS 137 HG2 -0.31 0.00 0.00 -0.04 1.46 1.11 2zcnD1 LYS 137 HG3 -0.82 0.05 0.06 -0.04 1.46 0.71 2zcnD1 LYS 137 HD2 -0.01 0.09 0.03 -0.04 1.69 1.77 2zcnD1 LYS 137 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.66 2zcnD1 LYS 137 HE2 -0.05 -0.08 0.01 -0.04 2.99 2.83 2zcnD1 LYS 137 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 2zcnD1 GLU 138 H -0.11 0.11 0.01 -0.55 8.60 8.07 2zcnD1 GLU 138 HA -0.05 0.11 0.43 -0.75 4.29 4.02 2zcnD1 GLU 138 HB2 -0.05 -0.04 0.11 -0.04 2.09 2.07 2zcnD1 GLU 138 HB3 -0.04 0.06 -0.11 -0.04 1.99 1.87 2zcnD1 GLU 138 HG2 0.01 0.03 0.06 -0.04 2.34 2.39 2zcnD1 GLU 138 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 2zcnD1 ASP 139 H -0.08 0.07 -0.33 -0.55 8.40 7.52 2zcnD1 ASP 139 HA -0.09 0.07 0.39 -0.75 4.63 4.25 2zcnD1 ASP 139 HB2 -0.10 -0.03 0.05 -0.04 2.71 2.60 2zcnD1 ASP 139 HB3 -0.15 0.08 -0.05 -0.04 2.70 2.53 2zcnD1 PHE 140 H -0.01 0.44 -0.27 -0.55 8.34 7.94 2zcnD1 PHE 140 HA -0.12 0.03 0.35 -0.75 4.62 4.13 2zcnD1 PHE 140 HB2 -0.04 0.05 -0.03 -0.04 3.15 3.08 2zcnD1 PHE 140 HB3 -0.31 0.13 0.15 -0.04 3.06 2.98 2zcnD1 PHE 140 HD2 -0.03 -0.01 -0.10 -0.04 7.28 7.11 2zcnD1 PHE 140 HE2 0.10 0.11 -0.12 -0.04 7.38 7.43 2zcnD1 PHE 140 HZ 0.09 0.03 -0.14 -0.04 7.32 7.25 2zcnD1 ILE 141 H -0.08 0.59 -0.06 -0.55 8.25 8.15 2zcnD1 ILE 141 HA -0.37 0.05 0.36 -0.75 4.18 3.45 2zcnD1 ILE 141 HB -0.11 0.05 0.14 -0.04 1.89 1.94 2zcnD1 ILE 141 HG12 -0.17 0.00 -0.03 -0.04 1.49 1.25 2zcnD1 ILE 141 HG13 -0.03 0.10 0.04 -0.04 1.21 1.27 2zcnD1 ILE 141 HG23 -0.13 -0.01 -0.13 -0.04 0.93 0.61 2zcnD1 ILE 141 HD13 -0.38 -0.03 -0.07 -0.04 0.88 0.36 2zcnD1 ASN 142 H -0.13 0.58 -0.15 -0.55 8.53 8.28 2zcnD1 ASN 142 HA -0.10 -0.00 0.36 -0.75 4.76 4.26 2zcnD1 ASN 142 HB2 -0.10 0.05 0.14 -0.04 2.88 2.94 2zcnD1 ASN 142 HB3 -0.08 -0.04 -0.01 -0.04 2.79 2.62 2zcnD1 ASN 142 HD21 -0.03 -0.06 -0.05 -0.04 7.03 6.85 2zcnD1 ASN 142 HD22 -0.05 -0.04 -0.08 -0.04 7.74 7.53 2zcnD1 LEU 143 H -0.25 0.63 -0.20 -0.55 8.37 8.00 2zcnD1 LEU 143 HA -0.32 -0.01 0.45 -0.75 4.35 3.72 2zcnD1 LEU 143 HB2 -0.22 0.03 0.11 -0.04 1.64 1.52 2zcnD1 LEU 143 HB3 -0.35 0.13 0.16 -0.04 1.64 1.55 2zcnD1 LEU 143 HG -0.81 -0.02 -0.20 -0.04 1.64 0.57 2zcnD1 LEU 143 HD13 -0.19 -0.02 0.01 -0.04 0.93 0.69 2zcnD1 LEU 143 HD23 0.11 0.00 -0.08 -0.04 0.89 0.89 2zcnD1 ILE 144 H -0.51 0.60 -0.09 -0.55 8.25 7.70 2zcnD1 ILE 144 HA -0.43 -0.01 0.36 -0.75 4.18 3.36 2zcnD1 ILE 144 HB -0.40 0.12 0.16 -0.04 1.89 1.74 2zcnD1 ILE 144 HG12 -1.07 0.26 0.05 -0.04 1.49 0.69 2zcnD1 ILE 144 HG13 -0.61 -0.01 -0.01 -0.04 1.21 0.54 2zcnD1 ILE 144 HG23 -0.07 -0.02 -0.07 -0.04 0.93 0.72 2zcnD1 ILE 144 HD13 -0.13 -0.03 -0.05 -0.04 0.88 0.63 2zcnD1 LEU 145 H -0.22 0.55 -0.21 -0.55 8.37 7.95 2zcnD1 LEU 145 HA -0.04 -0.01 0.37 -0.75 4.35 3.91 2zcnD1 LEU 145 HB2 -0.08 0.11 0.11 -0.04 1.64 1.74 2zcnD1 LEU 145 HB3 -0.02 -0.07 0.03 -0.04 1.64 1.54 2zcnD1 LEU 145 HG -0.09 0.21 0.02 -0.04 1.64 1.74 2zcnD1 LEU 145 HD13 0.02 -0.03 -0.07 -0.04 0.93 0.81 2zcnD1 LEU 145 HD23 0.00 -0.02 -0.04 -0.04 0.89 0.79 2zcnD1 LEU 146 H -0.19 0.50 -0.27 -0.55 8.37 7.85 2zcnD1 LEU 146 HA 0.01 -0.02 0.47 -0.75 4.35 4.06 2zcnD1 LEU 146 HB2 -0.24 0.25 0.20 -0.04 1.64 1.80 2zcnD1 LEU 146 HB3 0.02 -0.08 0.00 -0.04 1.64 1.54 2zcnD1 LEU 146 HG -0.11 0.22 0.05 -0.04 1.64 1.76 2zcnD1 LEU 146 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 2zcnD1 LEU 146 HD23 -0.02 -0.03 0.01 -0.04 0.89 0.81 2zcnD1 PHE 147 H -0.20 0.46 -0.13 -0.55 8.34 7.91 2zcnD1 PHE 147 HA 0.27 -0.00 0.39 -0.75 4.62 4.53 2zcnD1 PHE 147 HB2 0.04 0.12 0.14 -0.04 3.15 3.41 2zcnD1 PHE 147 HB3 0.10 -0.06 0.02 -0.04 3.06 3.08 2zcnD1 PHE 147 HD2 -0.01 -0.03 -0.01 -0.04 7.28 7.19 2zcnD1 PHE 147 HE2 -0.03 -0.02 -0.04 -0.04 7.38 7.25 2zcnD1 PHE 147 HZ 0.02 -0.02 -0.06 -0.04 7.32 7.22 2zcnD1 LEU 148 H 0.15 0.58 -0.05 -0.55 8.37 8.50 2zcnD1 LEU 148 HA 0.16 0.03 0.38 -0.75 4.35 4.17 2zcnD1 LEU 148 HB2 -0.01 0.04 0.12 -0.04 1.64 1.75 2zcnD1 LEU 148 HB3 -0.32 -0.04 0.02 -0.04 1.64 1.26 2zcnD1 LEU 148 HG -0.01 0.27 0.05 -0.04 1.64 1.90 2zcnD1 LEU 148 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.74 2zcnD1 LEU 148 HD23 -0.67 -0.02 -0.04 -0.04 0.89 0.13 2zcnD1 GLU 149 H 0.15 0.68 -0.08 -0.55 8.60 8.80 2zcnD1 GLU 149 HA 0.37 0.02 0.41 -0.75 4.29 4.34 2zcnD1 GLU 149 HB2 0.09 0.08 0.13 -0.04 2.09 2.36 2zcnD1 GLU 149 HB3 0.09 -0.06 0.04 -0.04 1.99 2.02 2zcnD1 GLU 149 HG2 0.05 -0.06 0.01 -0.04 2.34 2.30 2zcnD1 GLU 149 HG3 0.07 0.17 0.11 -0.04 2.34 2.65 2zcnD1 THR 150 H 0.25 0.62 -0.15 -0.55 8.28 8.45 2zcnD1 THR 150 HA 0.12 -0.02 0.42 -0.75 4.39 4.15 2zcnD1 THR 150 HB 0.46 0.14 0.17 -0.04 4.32 5.05 2zcnD1 THR 150 HG23 0.17 -0.04 -0.02 -0.04 1.22 1.29 2zcnD1 TRP 151 H 0.37 0.52 -0.37 -0.55 7.97 7.94 2zcnD1 TRP 151 HA -0.58 -0.07 0.30 -0.75 4.62 3.52 2zcnD1 TRP 151 HB2 0.08 0.04 0.08 -0.04 3.23 3.39 2zcnD1 TRP 151 HB3 0.15 0.16 0.11 -0.04 3.23 3.61 2zcnD1 TRP 151 HD1 -0.44 0.02 -0.14 -0.04 7.22 6.63 2zcnD1 TRP 151 HE1 -0.35 0.14 0.03 -0.04 10.20 9.99 2zcnD1 TRP 151 HE3 -1.14 -0.00 -0.01 -0.04 7.59 6.39 2zcnD1 TRP 151 HZ2 -0.24 0.11 0.05 -0.04 7.44 7.31 2zcnD1 TRP 151 HZ3 -0.18 0.01 -0.20 -0.04 7.13 6.72 2zcnD1 TRP 151 HH2 -0.18 -0.07 -0.18 -0.04 7.19 6.71 2zcnD1 TYR 152 H 0.25 0.43 -0.17 -0.55 8.29 8.25 2zcnD1 TYR 152 HA -0.26 -0.02 0.36 -0.75 4.56 3.89 2zcnD1 TYR 152 HB2 0.02 0.23 0.19 -0.04 3.06 3.45 2zcnD1 TYR 152 HB3 -0.03 -0.04 -0.04 -0.04 2.98 2.83 2zcnD1 TYR 152 HD2 -0.06 0.06 0.03 -0.04 7.15 7.14 2zcnD1 TYR 152 HE2 -0.51 -0.02 -0.05 -0.04 6.85 6.22 2zcnD1 PHE 153 H 0.23 0.41 -0.25 -0.55 8.34 8.18 2zcnD1 PHE 153 HA 0.08 0.02 0.46 -0.75 4.62 4.42 2zcnD1 PHE 153 HB2 0.03 0.01 0.12 -0.04 3.15 3.27 2zcnD1 PHE 153 HB3 -0.03 0.15 0.24 -0.04 3.06 3.37 2zcnD1 PHE 153 HD2 -0.03 0.02 -0.07 -0.04 7.28 7.15 2zcnD1 PHE 153 HE2 -0.19 -0.01 -0.04 -0.04 7.38 7.10 2zcnD1 PHE 153 HZ -0.46 -0.01 -0.03 -0.04 7.32 6.79 2zcnD1 ARG 154 H -0.00 0.78 0.11 -0.55 8.46 8.80 2zcnD1 ARG 154 HA -0.08 -0.02 0.34 -0.75 4.34 3.83 2zcnD1 ARG 154 HB2 -0.45 0.06 0.10 -0.04 1.90 1.58 2zcnD1 ARG 154 HB3 -0.16 -0.08 -0.05 -0.04 1.80 1.47 2zcnD1 ARG 154 HG2 0.13 -0.02 0.07 -0.04 1.67 1.81 2zcnD1 ARG 154 HG3 -0.21 0.03 -0.04 -0.04 1.67 1.40 2zcnD1 ARG 154 HD2 0.13 -0.02 -0.02 -0.04 3.22 3.27 2zcnD1 ARG 154 HD3 0.08 -0.04 0.01 -0.04 3.22 3.23 2zcnD1 ALA 155 H -1.08 0.79 -0.12 -0.55 8.40 7.44 2zcnD1 ALA 155 HA -0.86 -0.07 0.42 -0.75 4.34 3.07 2zcnD1 ALA 155 HB3 -1.51 0.02 0.06 -0.04 1.41 -0.07 2zcnD1 SER 156 H -0.33 0.58 -0.19 -0.55 8.46 7.98 2zcnD1 SER 156 HA -0.23 -0.00 0.44 -0.75 4.49 3.94 2zcnD1 SER 156 HB2 -0.19 -0.06 0.06 -0.04 3.95 3.72 2zcnD1 SER 156 HB3 -0.12 0.11 0.13 -0.04 3.93 4.00 2zcnD1 PHE 157 H 0.02 0.52 -0.10 -0.55 8.34 8.23 2zcnD1 PHE 157 HA -0.04 0.07 0.57 -0.75 4.62 4.47 2zcnD1 PHE 157 HB2 -0.23 0.08 0.12 -0.04 3.15 3.08 2zcnD1 PHE 157 HB3 0.02 -0.06 -0.05 -0.04 3.06 2.93 2zcnD1 PHE 157 HD2 -0.36 0.12 0.03 -0.04 7.28 7.02 2zcnD1 PHE 157 HE2 -0.36 -0.01 -0.02 -0.04 7.38 6.96 2zcnD1 PHE 157 HZ -0.08 -0.01 -0.02 -0.04 7.32 7.16 2zcnD1 SER 158 H -0.07 0.84 0.02 -0.55 8.46 8.69 2zcnD1 SER 158 HA 0.04 -0.03 0.33 -0.75 4.49 4.08 2zcnD1 SER 158 HB2 -0.01 -0.02 0.03 -0.04 3.95 3.91 2zcnD1 SER 158 HB3 -0.14 0.16 0.10 -0.04 3.93 4.00 2zcnD1 GLN 159 H -0.17 0.67 -0.17 -0.55 8.47 8.26 2zcnD1 GLN 159 HA -0.10 -0.10 0.36 -0.75 4.36 3.76 2zcnD1 GLN 159 HB2 -0.15 -0.07 0.12 -0.04 2.15 2.00 2zcnD1 GLN 159 HB3 -0.19 0.18 0.12 -0.04 2.02 2.09 2zcnD1 GLN 159 HG2 -0.15 -0.02 -0.06 -0.04 2.40 2.13 2zcnD1 GLN 159 HG3 -0.16 0.07 -0.30 -0.04 2.39 1.96 2zcnD1 GLN 159 HE21 -0.08 -0.05 0.02 -0.04 6.97 6.82 2zcnD1 GLN 159 HE22 -0.10 0.03 -0.03 -0.04 7.69 7.56 2zcnD1 LYS 160 H -0.27 0.25 -0.39 -0.55 8.42 7.45 2zcnD1 LYS 160 HA -0.36 0.08 0.68 -0.75 4.32 3.96 2zcnD1 LYS 160 HB2 -0.50 -0.01 0.10 -0.04 1.87 1.43 2zcnD1 LYS 160 HB3 -0.77 0.08 0.22 -0.04 1.79 1.29 2zcnD1 LYS 160 HG2 -1.71 -0.05 -0.01 -0.04 1.46 -0.34 2zcnD1 LYS 160 HG3 -1.54 -0.01 -0.11 -0.04 1.46 -0.24 2zcnD1 LYS 160 HD2 -0.41 -0.00 0.06 -0.04 1.69 1.29 2zcnD1 LYS 160 HD3 -0.42 0.02 0.03 -0.04 1.68 1.27 2zcnD1 LYS 160 HE2 -0.26 -0.02 0.00 -0.04 2.99 2.66 2zcnD1 LYS 160 HE3 -0.35 -0.03 0.00 -0.04 2.99 2.57 2zcnD1 PHE 161 H -0.11 0.73 0.13 -0.55 8.34 8.54 2zcnD1 PHE 161 HA -0.03 0.21 0.95 -0.75 4.62 4.99 2zcnD1 PHE 161 HB2 0.03 0.01 0.01 -0.04 3.15 3.17 2zcnD1 PHE 161 HB3 0.01 -0.07 0.13 -0.04 3.06 3.09 2zcnD1 PHE 161 HD2 -0.04 0.02 0.02 -0.04 7.28 7.25 2zcnD1 PHE 161 HE2 -0.32 -0.02 -0.02 -0.04 7.38 6.98 2zcnD1 PHE 161 HZ -0.15 -0.02 -0.02 -0.04 7.32 7.09 2zcnD1 GLY 162 H 0.02 0.54 -0.00 -0.55 8.43 8.44 2zcnD1 GLY 162 HA2 0.06 0.17 0.84 -0.51 4.01 4.57 2zcnD1 GLY 162 HA3 0.06 -0.14 0.37 -0.51 4.01 3.79 2zcnD1 ILE 163 H 0.03 0.14 0.12 -0.55 8.25 7.99 2zcnD1 ILE 163 HA 0.00 0.23 0.87 -0.75 4.18 4.54 2zcnD1 ILE 163 HB 0.03 -0.05 0.19 -0.04 1.89 2.02 2zcnD1 ILE 163 HG12 0.01 0.12 -0.08 -0.04 1.49 1.50 2zcnD1 ILE 163 HG13 0.02 -0.02 -0.26 -0.04 1.21 0.91 2zcnD1 ILE 163 HG23 0.02 -0.06 -0.02 -0.04 0.93 0.83 2zcnD1 ILE 163 HD13 0.02 0.01 -0.00 -0.04 0.88 0.86 2zcnD1 ILE 164 H -0.01 0.31 0.07 -0.55 8.25 8.07 2zcnD1 ILE 164 HA 0.02 0.03 0.17 -0.75 4.18 3.66 2zcnD1 ILE 164 HB -0.05 0.09 -0.03 -0.04 1.89 1.86 2zcnD1 ILE 164 HG12 -0.01 0.06 0.01 -0.04 1.49 1.50 2zcnD1 ILE 164 HG13 0.05 -0.01 -0.10 -0.04 1.21 1.11 2zcnD1 ILE 164 HG23 -0.02 0.02 0.04 -0.04 0.93 0.93 2zcnD1 ILE 164 HD13 -0.02 0.01 0.04 -0.04 0.88 0.88 2zcnD1 GLU 165 H 0.01 0.11 -0.11 -0.55 8.60 8.06 2zcnD1 GLU 165 HA -0.00 0.13 0.46 -0.75 4.29 4.12 2zcnD1 GLU 165 HB2 0.03 -0.05 0.08 -0.04 2.09 2.11 2zcnD1 GLU 165 HB3 0.05 0.05 0.02 -0.04 1.99 2.07 2zcnD1 GLU 165 HG2 0.03 0.05 0.04 -0.04 2.34 2.42 2zcnD1 GLU 165 HG3 0.03 0.06 0.05 -0.04 2.34 2.44 2zcnD1 ASP 166 H 0.04 0.11 -0.20 -0.55 8.40 7.80 2zcnD1 ASP 166 HA 0.06 0.05 0.39 -0.75 4.63 4.38 2zcnD1 ASP 166 HB2 0.05 0.13 0.15 -0.04 2.71 3.00 2zcnD1 ASP 166 HB3 0.05 0.01 -0.00 -0.04 2.70 2.72 2zcnD1 SER 167 H 0.07 0.43 -0.09 -0.55 8.46 8.33 2zcnD1 SER 167 HA 0.14 0.00 0.46 -0.75 4.49 4.35 2zcnD1 SER 167 HB2 0.17 0.09 0.05 -0.04 3.95 4.22 2zcnD1 SER 167 HB3 0.23 -0.01 -0.05 -0.04 3.93 4.06 2zcnD1 LYS 168 H 0.04 0.62 -0.09 -0.55 8.42 8.44 2zcnD1 LYS 168 HA -0.52 0.03 0.41 -0.75 4.32 3.49 2zcnD1 LYS 168 HB2 -0.53 0.08 0.16 -0.04 1.87 1.54 2zcnD1 LYS 168 HB3 -1.84 -0.04 -0.05 -0.04 1.79 -0.18 2zcnD1 LYS 168 HG2 -0.30 0.12 0.02 -0.04 1.46 1.26 2zcnD1 LYS 168 HG3 0.03 0.12 0.10 -0.04 1.46 1.67 2zcnD1 LYS 168 HD2 -0.20 -0.12 -0.00 -0.04 1.69 1.32 2zcnD1 LYS 168 HD3 -0.76 -0.05 0.04 -0.04 1.68 0.88 2zcnD1 LYS 168 HE2 -0.06 0.32 0.15 -0.04 2.99 3.36 2zcnD1 LYS 168 HE3 0.05 -0.13 0.01 -0.04 2.99 2.88 2zcnD1 ASN 169 H -0.00 0.44 -0.15 -0.55 8.53 8.28 2zcnD1 ASN 169 HA 0.25 0.03 0.47 -0.75 4.76 4.75 2zcnD1 ASN 169 HB2 0.09 0.08 0.19 -0.04 2.88 3.20 2zcnD1 ASN 169 HB3 0.10 -0.04 -0.00 -0.04 2.79 2.81 2zcnD1 ASN 169 HD21 0.20 -0.06 -0.00 -0.04 7.03 7.13 2zcnD1 ASN 169 HD22 0.11 0.04 -0.02 -0.04 7.74 7.83 2zcnD1 ARG 170 H 0.07 0.64 -0.01 -0.55 8.46 8.61 2zcnD1 ARG 170 HA 0.05 0.01 0.49 -0.75 4.34 4.14 2zcnD1 ARG 170 HB2 0.07 0.00 0.11 -0.04 1.90 2.05 2zcnD1 ARG 170 HB3 0.12 0.07 0.16 -0.04 1.80 2.10 2zcnD1 ARG 170 HG2 0.10 -0.03 -0.18 -0.04 1.67 1.51 2zcnD1 ARG 170 HG3 0.07 -0.02 0.01 -0.04 1.67 1.69 2zcnD1 ARG 170 HD2 0.15 0.01 -0.07 -0.04 3.22 3.26 2zcnD1 ARG 170 HD3 0.09 -0.01 -0.04 -0.04 3.22 3.21 2zcnD1 PHE 171 H 0.19 0.73 -0.10 -0.55 8.34 8.62 2zcnD1 PHE 171 HA 0.01 -0.01 0.46 -0.75 4.62 4.32 2zcnD1 PHE 171 HB2 0.23 0.03 0.10 -0.04 3.15 3.47 2zcnD1 PHE 171 HB3 -0.22 0.09 0.10 -0.04 3.06 2.99 2zcnD1 PHE 171 HD2 -0.14 0.02 -0.04 -0.04 7.28 7.07 2zcnD1 PHE 171 HE2 0.15 0.03 -0.03 -0.04 7.38 7.49 2zcnD1 PHE 171 HZ 0.26 0.07 0.08 -0.04 7.32 7.68 2zcnD1 LYS 172 H -0.08 0.56 -0.15 -0.55 8.42 8.20 2zcnD1 LYS 172 HA -0.50 0.01 0.41 -0.75 4.32 3.48 2zcnD1 LYS 172 HB2 0.05 0.06 0.14 -0.04 1.87 2.07 2zcnD1 LYS 172 HB3 -0.02 0.11 0.19 -0.04 1.79 2.02 2zcnD1 LYS 172 HG2 -0.69 -0.03 -0.22 -0.04 1.46 0.48 2zcnD1 LYS 172 HG3 -0.97 -0.05 0.01 -0.04 1.46 0.42 2zcnD1 LYS 172 HD2 -0.05 -0.04 -0.02 -0.04 1.69 1.55 2zcnD1 LYS 172 HD3 0.34 0.01 0.02 -0.04 1.68 2.01 2zcnD1 LYS 172 HE2 -0.11 -0.03 -0.01 -0.04 2.99 2.79 2zcnD1 LYS 172 HE3 0.23 0.06 0.01 -0.04 2.99 3.25 2zcnD1 ASP 173 H -0.11 0.56 -0.12 -0.55 8.40 8.18 2zcnD1 ASP 173 HA -0.08 -0.01 0.38 -0.75 4.63 4.17 2zcnD1 ASP 173 HB2 -0.03 0.13 0.13 -0.04 2.71 2.90 2zcnD1 ASP 173 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.58 2zcnD1 GLN 174 H -0.16 0.48 -0.21 -0.55 8.47 8.04 2zcnD1 GLN 174 HA -0.07 0.01 0.49 -0.75 4.36 4.03 2zcnD1 GLN 174 HB2 -0.24 0.10 0.20 -0.04 2.15 2.17 2zcnD1 GLN 174 HB3 -0.09 -0.05 -0.00 -0.04 2.02 1.83 2zcnD1 GLN 174 HG2 0.00 -0.06 0.04 -0.04 2.40 2.34 2zcnD1 GLN 174 HG3 -0.01 0.27 0.11 -0.04 2.39 2.73 2zcnD1 GLN 174 HE21 0.11 -0.03 -0.05 -0.04 6.97 6.96 2zcnD1 GLN 174 HE22 0.07 -0.01 -0.04 -0.04 7.69 7.67 2zcnD1 VAL 175 H -0.59 0.71 -0.02 -0.55 8.24 7.79 2zcnD1 VAL 175 HA -0.74 -0.00 0.49 -0.75 4.13 3.12 2zcnD1 VAL 175 HB -0.83 0.17 0.20 -0.04 2.12 1.62 2zcnD1 VAL 175 HG13 -1.33 -0.02 -0.11 -0.04 0.97 -0.52 2zcnD1 VAL 175 HG23 -1.31 -0.01 0.05 -0.04 0.95 -0.36 2zcnD1 TYR 176 H -0.26 0.67 -0.08 -0.55 8.29 8.07 2zcnD1 TYR 176 HA -0.24 -0.01 0.38 -0.75 4.56 3.94 2zcnD1 TYR 176 HB2 -0.05 0.12 0.14 -0.04 3.06 3.22 2zcnD1 TYR 176 HB3 0.10 -0.06 -0.01 -0.04 2.98 2.97 2zcnD1 TYR 176 HD2 -0.18 -0.04 -0.06 -0.04 7.15 6.83 2zcnD1 TYR 176 HE2 -0.09 -0.02 0.00 -0.04 6.85 6.70 2zcnD1 SER 177 H -0.00 0.48 -0.30 -0.55 8.46 8.08 2zcnD1 SER 177 HA 0.06 0.02 0.49 -0.75 4.49 4.30 2zcnD1 SER 177 HB2 0.02 -0.00 0.13 -0.04 3.95 4.06 2zcnD1 SER 177 HB3 -0.01 0.12 0.21 -0.04 3.93 4.21 2zcnD1 LEU 178 H -0.01 0.48 -0.10 -0.55 8.37 8.19 2zcnD1 LEU 178 HA 0.05 0.03 0.45 -0.75 4.35 4.12 2zcnD1 LEU 178 HB2 0.18 0.09 0.16 -0.04 1.64 2.03 2zcnD1 LEU 178 HB3 0.25 -0.06 0.00 -0.04 1.64 1.80 2zcnD1 LEU 178 HG 0.04 0.14 0.09 -0.04 1.64 1.87 2zcnD1 LEU 178 HD13 0.16 -0.02 -0.02 -0.04 0.93 1.01 2zcnD1 LEU 178 HD23 0.08 -0.02 0.01 -0.04 0.89 0.91 2zcnD1 LEU 179 H 0.10 0.64 -0.07 -0.55 8.37 8.49 2zcnD1 LEU 179 HA 0.36 0.00 0.39 -0.75 4.35 4.35 2zcnD1 LEU 179 HB2 0.16 0.07 0.09 -0.04 1.64 1.92 2zcnD1 LEU 179 HB3 0.01 0.04 0.09 -0.04 1.64 1.73 2zcnD1 LEU 179 HG 0.22 -0.02 -0.12 -0.04 1.64 1.68 2zcnD1 LEU 179 HD13 0.35 -0.01 -0.00 -0.04 0.93 1.22 2zcnD1 LEU 179 HD23 -0.15 -0.01 -0.07 -0.04 0.89 0.61 2zcnD1 ASN 180 H 0.13 0.61 -0.26 -0.55 8.53 8.47 2zcnD1 ASN 180 HA 0.16 -0.06 0.36 -0.75 4.76 4.47 2zcnD1 ASN 180 HB2 0.06 0.16 0.18 -0.04 2.88 3.25 2zcnD1 ASN 180 HB3 0.04 -0.07 0.05 -0.04 2.79 2.78 2zcnD1 ASN 180 HD21 0.09 -0.10 -0.05 -0.04 7.03 6.93 2zcnD1 ASN 180 HD22 0.07 -0.03 -0.03 -0.04 7.74 7.71 2zcnD1 VAL 181 H -0.03 0.35 -0.47 -0.55 8.24 7.54 2zcnD1 VAL 181 HA -0.15 -0.00 0.41 -0.75 4.13 3.63 2zcnD1 VAL 181 HB -0.50 0.21 0.12 -0.04 2.12 1.91 2zcnD1 VAL 181 HG13 -0.69 -0.03 -0.04 -0.04 0.97 0.17 2zcnD1 VAL 181 HG23 -0.11 0.02 0.10 -0.04 0.95 0.92 2zcnD1 PHE 182 H 0.06 0.48 -0.28 -0.55 8.34 8.05 2zcnD1 PHE 182 HA 0.07 0.20 0.87 -0.75 4.62 5.01 2zcnD1 PHE 182 HB2 0.14 0.09 0.05 -0.04 3.15 3.39 2zcnD1 PHE 182 HB3 0.12 -0.19 0.02 -0.04 3.06 2.97 2zcnD1 PHE 182 HD2 0.09 0.08 -0.01 -0.04 7.28 7.40 2zcnD1 PHE 182 HE2 0.06 -0.02 -0.03 -0.04 7.38 7.34 2zcnD1 PHE 182 HZ 0.04 -0.05 -0.03 -0.04 7.32 7.24 2zcnD1 LEU 183 H 0.12 0.39 -0.19 -0.55 8.37 8.15 2zcnD1 LEU 183 HA 0.16 0.19 0.72 -0.75 4.35 4.67 2zcnD1 LEU 183 HB2 0.13 0.05 0.20 -0.04 1.64 1.98 2zcnD1 LEU 183 HB3 0.06 -0.07 0.02 -0.04 1.64 1.62 2zcnD1 LEU 183 HG 0.08 -0.08 0.00 -0.04 1.64 1.60 2zcnD1 LEU 183 HD13 0.10 0.03 0.12 -0.04 0.93 1.13 2zcnD1 LEU 183 HD23 0.29 0.01 -0.09 -0.04 0.89 1.05 2zcnD1 LYS 184 H 0.10 0.75 0.29 -0.55 8.42 9.00 2zcnD1 LYS 184 HA 0.02 0.19 0.66 -0.75 4.32 4.44 2zcnD1 LYS 184 HB2 -0.00 0.02 -0.01 -0.04 1.87 1.83 2zcnD1 LYS 184 HB3 -0.04 -0.02 0.10 -0.04 1.79 1.79 2zcnD1 LYS 184 HG2 0.02 -0.03 -0.05 -0.04 1.46 1.36 2zcnD1 LYS 184 HG3 0.06 0.07 -0.40 -0.04 1.46 1.15 2zcnD1 LYS 184 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.55 2zcnD1 LYS 184 HD3 0.03 -0.01 -0.31 -0.04 1.68 1.34 2zcnD1 LYS 184 HE2 -0.06 0.12 0.02 -0.04 2.99 3.02 2zcnD1 LYS 184 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.84