============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 13 0.840 1.706 -7.182 -5.210 -99.200 -91.000 TYR 16 0.840 2.632 -1.817 -10.569 -99.200 -91.000 TRP 18 1.040 2.604 2.132 -7.683 -99.200 -91.000 TRP6 18 1.020 2.301 0.047 -6.621 -99.200 -91.000 PHE 19 1.000 8.792 -2.542 -3.529 -99.200 -91.000 HIS 35 0.900 7.444 13.070 -2.449 -99.200 -91.000 TYR 40 0.840 0.245 6.233 -5.422 -99.200 -91.000 PHE 52 1.000 2.396 -6.810 -0.140 -99.200 -91.000 PHE 58 1.000 -7.113 14.178 2.575 -99.200 -91.000 HIS 64 0.900 1.995 5.207 8.168 -99.200 -91.000 TRP 73 1.040 -10.008 -14.093 -1.843 -99.200 -91.000 TRP6 73 1.020 -9.449 -14.512 -4.096 -99.200 -91.000 HIS 75 0.900 -9.639 -8.017 3.947 -99.200 -91.000 PHE 82 1.000 -10.524 -3.669 -4.699 -99.200 -91.000 TYR 91 0.840 -12.689 0.544 -6.091 -99.200 -91.000 TYR 92 0.840 -8.711 1.872 -2.081 -99.200 -91.000 HIS 95 0.900 -12.533 3.592 -8.279 -99.200 -91.000 PHE 101 1.000 -9.700 3.425 6.245 -99.200 -91.000 TYR 110 0.840 1.116 14.346 -8.417 -99.200 -91.000 TYR 112 0.840 9.053 5.175 -2.871 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dlzA14 GLY 1 HA2 0.00 -0.03 0.22 -0.51 4.01 3.69 2dlzA14 GLY 1 HA3 0.00 -0.04 0.17 -0.51 4.01 3.63 2dlzA14 SER 2 H 0.00 0.22 0.09 -0.55 8.46 8.23 2dlzA14 SER 2 HA 0.00 0.13 0.82 -0.75 4.49 4.69 2dlzA14 SER 2 HB2 -0.00 -0.01 0.05 -0.04 3.95 3.95 2dlzA14 SER 2 HB3 -0.00 0.06 -0.11 -0.04 3.93 3.83 2dlzA14 SER 3 H 0.00 0.30 0.20 -0.55 8.46 8.42 2dlzA14 SER 3 HA 0.01 0.09 0.56 -0.75 4.49 4.40 2dlzA14 SER 3 HB2 0.01 0.01 -0.10 -0.04 3.95 3.83 2dlzA14 SER 3 HB3 0.01 -0.08 0.08 -0.04 3.93 3.90 2dlzA14 GLY 4 H 0.01 0.09 0.06 -0.55 8.43 8.04 2dlzA14 GLY 4 HA2 0.01 -0.03 0.42 -0.51 4.01 3.89 2dlzA14 GLY 4 HA3 0.00 0.22 0.80 -0.51 4.01 4.52 2dlzA14 SER 5 H 0.00 0.22 0.19 -0.55 8.46 8.32 2dlzA14 SER 5 HA 0.01 0.19 0.72 -0.75 4.49 4.66 2dlzA14 SER 5 HB2 0.02 0.07 -0.20 -0.04 3.95 3.80 2dlzA14 SER 5 HB3 0.01 -0.03 -0.07 -0.04 3.93 3.80 2dlzA14 SER 6 H 0.00 0.20 0.12 -0.55 8.46 8.24 2dlzA14 SER 6 HA -0.01 0.18 0.95 -0.75 4.49 4.85 2dlzA14 SER 6 HB2 -0.00 0.00 0.12 -0.04 3.95 4.02 2dlzA14 SER 6 HB3 -0.01 0.02 -0.07 -0.04 3.93 3.83 2dlzA14 GLY 7 H -0.02 0.23 0.09 -0.55 8.43 8.19 2dlzA14 GLY 7 HA2 -0.02 0.15 0.85 -0.51 4.01 4.47 2dlzA14 GLY 7 HA3 -0.03 0.04 0.30 -0.51 4.01 3.81 2dlzA14 SER 8 H -0.01 0.26 -0.02 -0.55 8.46 8.14 2dlzA14 SER 8 HA -0.01 0.20 0.92 -0.75 4.49 4.84 2dlzA14 SER 8 HB2 -0.01 0.01 0.09 -0.04 3.95 4.00 2dlzA14 SER 8 HB3 -0.01 0.05 0.08 -0.04 3.93 4.01 2dlzA14 ARG 9 H -0.02 0.22 -0.07 -0.55 8.46 8.04 2dlzA14 ARG 9 HA -0.02 0.04 0.29 -0.75 4.34 3.90 2dlzA14 ARG 9 HB2 -0.01 -0.05 -0.20 -0.04 1.90 1.61 2dlzA14 ARG 9 HB3 0.00 0.13 0.24 -0.04 1.80 2.13 2dlzA14 ARG 9 HG2 -0.00 -0.01 0.04 -0.04 1.67 1.66 2dlzA14 ARG 9 HG3 0.00 0.00 0.03 -0.04 1.67 1.66 2dlzA14 ARG 9 HD2 0.01 0.02 0.11 -0.04 3.22 3.32 2dlzA14 ARG 9 HD3 0.01 -0.01 -0.04 -0.04 3.22 3.13 2dlzA14 GLU 10 H -0.04 0.04 -0.16 -0.55 8.60 7.90 2dlzA14 GLU 10 HA -0.01 0.24 0.89 -0.75 4.29 4.66 2dlzA14 GLU 10 HB2 -0.04 -0.12 -0.07 -0.04 2.09 1.81 2dlzA14 GLU 10 HB3 -0.06 0.06 -0.01 -0.04 1.99 1.93 2dlzA14 GLU 10 HG2 0.02 0.03 0.04 -0.04 2.34 2.38 2dlzA14 GLU 10 HG3 -0.00 0.13 -0.24 -0.04 2.34 2.19 2dlzA14 ILE 11 H -0.03 0.13 0.11 -0.55 8.25 7.90 2dlzA14 ILE 11 HA -0.06 0.10 0.43 -0.75 4.18 3.90 2dlzA14 ILE 11 HB -0.01 -0.07 0.06 -0.04 1.89 1.83 2dlzA14 ILE 11 HG12 0.10 0.08 -0.01 -0.04 1.49 1.61 2dlzA14 ILE 11 HG13 0.06 0.02 0.05 -0.04 1.21 1.31 2dlzA14 ILE 11 HG23 0.19 -0.01 -0.16 -0.04 0.93 0.91 2dlzA14 ILE 11 HD13 0.20 -0.02 -0.02 -0.04 0.88 1.00 2dlzA14 ASP 12 H -0.14 0.20 0.12 -0.55 8.40 8.04 2dlzA14 ASP 12 HA -0.33 0.13 0.80 -0.75 4.63 4.48 2dlzA14 ASP 12 HB2 -0.17 0.10 0.03 -0.04 2.71 2.63 2dlzA14 ASP 12 HB3 -0.20 0.04 0.17 -0.04 2.70 2.67 2dlzA14 TYR 13 H -0.46 0.28 0.12 -0.55 8.29 7.67 2dlzA14 TYR 13 HA 0.20 0.15 0.57 -0.75 4.56 4.72 2dlzA14 TYR 13 HB2 0.08 0.06 -0.01 -0.04 3.06 3.14 2dlzA14 TYR 13 HB3 0.22 0.04 0.03 -0.04 2.98 3.23 2dlzA14 TYR 13 HD2 0.12 0.05 -0.12 -0.04 7.15 7.16 2dlzA14 TYR 13 HE2 0.05 -0.03 -0.03 -0.04 6.85 6.80 2dlzA14 THR 14 H -0.31 0.04 -0.09 -0.55 8.28 7.38 2dlzA14 THR 14 HA -2.26 0.17 0.40 -0.75 4.39 1.95 2dlzA14 THR 14 HB -0.84 0.11 0.09 -0.04 4.32 3.64 2dlzA14 THR 14 HG23 -0.42 -0.03 -0.02 -0.04 1.22 0.71 2dlzA14 ALA 15 H -0.36 -0.02 -1.00 -0.55 8.40 6.47 2dlzA14 ALA 15 HA -0.26 0.20 0.68 -0.75 4.34 4.21 2dlzA14 ALA 15 HB3 -0.34 -0.01 -0.03 -0.04 1.41 0.99 2dlzA14 TYR 16 H -0.43 0.09 -0.16 -0.55 8.29 7.24 2dlzA14 TYR 16 HA -0.38 0.16 0.54 -0.75 4.56 4.12 2dlzA14 TYR 16 HB2 -2.08 0.09 0.09 -0.04 3.06 1.11 2dlzA14 TYR 16 HB3 -2.51 -0.09 0.04 -0.04 2.98 0.37 2dlzA14 TYR 16 HD2 -0.09 0.02 0.08 -0.04 7.15 7.12 2dlzA14 TYR 16 HE2 0.24 -0.04 -0.04 -0.04 6.85 6.97 2dlzA14 PRO 17 HA 0.03 0.19 0.43 -0.51 4.44 4.59 2dlzA14 PRO 17 HB2 0.10 0.06 0.03 -0.04 2.28 2.43 2dlzA14 PRO 17 HB3 0.04 0.09 0.13 -0.04 2.02 2.23 2dlzA14 PRO 17 HG2 0.18 -0.01 0.09 -0.04 2.03 2.25 2dlzA14 PRO 17 HG3 0.11 0.08 0.10 -0.04 2.03 2.28 2dlzA14 PRO 17 HD2 -0.09 0.02 0.23 -0.04 3.68 3.80 2dlzA14 PRO 17 HD3 -0.03 0.22 0.23 -0.04 3.65 4.03 2dlzA14 TRP 18 H -0.64 0.09 -0.22 -0.55 7.97 6.66 2dlzA14 TRP 18 HA 0.03 0.05 0.62 -0.75 4.62 4.56 2dlzA14 TRP 18 HB2 -0.30 -0.06 0.09 -0.04 3.23 2.92 2dlzA14 TRP 18 HB3 -0.38 0.05 0.05 -0.04 3.23 2.92 2dlzA14 TRP 18 HD1 0.13 0.08 -0.01 -0.04 7.22 7.38 2dlzA14 TRP 18 HE1 -0.23 0.03 -0.02 -0.04 10.20 9.94 2dlzA14 TRP 18 HE3 0.05 -0.07 -0.37 -0.04 7.59 7.16 2dlzA14 TRP 18 HZ2 -1.78 -0.01 -0.03 -0.04 7.44 5.59 2dlzA14 TRP 18 HZ3 0.05 -0.05 -0.08 -0.04 7.13 7.00 2dlzA14 TRP 18 HH2 -0.07 -0.12 -0.05 -0.04 7.19 6.91 2dlzA14 PHE 19 H -0.04 0.30 -0.91 -0.55 8.34 7.14 2dlzA14 PHE 19 HA 0.05 0.04 0.79 -0.75 4.62 4.74 2dlzA14 PHE 19 HB2 -0.27 0.07 0.05 -0.04 3.15 2.96 2dlzA14 PHE 19 HB3 -0.22 0.39 0.06 -0.04 3.06 3.25 2dlzA14 PHE 19 HD2 0.07 0.05 -0.17 -0.04 7.28 7.18 2dlzA14 PHE 19 HE2 0.11 -0.01 -0.12 -0.04 7.38 7.31 2dlzA14 PHE 19 HZ 0.06 -0.02 -0.09 -0.04 7.32 7.23 2dlzA14 ALA 20 H -0.55 0.42 0.25 -0.55 8.40 7.98 2dlzA14 ALA 20 HA -0.63 0.25 0.75 -0.75 4.34 3.95 2dlzA14 ALA 20 HB3 -0.39 -0.05 -0.06 -0.04 1.41 0.87 2dlzA14 GLY 21 H -0.53 0.01 0.16 -0.55 8.43 7.53 2dlzA14 GLY 21 HA2 -0.13 -0.06 0.39 -0.51 4.01 3.69 2dlzA14 GLY 21 HA3 -0.31 0.29 0.71 -0.51 4.01 4.18 2dlzA14 ASN 22 H -0.01 -0.02 0.30 -0.55 8.53 8.25 2dlzA14 ASN 22 HA -0.01 -0.00 0.34 -0.75 4.76 4.33 2dlzA14 ASN 22 HB2 -0.00 -0.05 0.20 -0.04 2.88 2.98 2dlzA14 ASN 22 HB3 0.01 0.09 0.14 -0.04 2.79 2.99 2dlzA14 ASN 22 HD21 0.02 -0.01 0.04 -0.04 7.03 7.03 2dlzA14 ASN 22 HD22 0.01 -0.06 0.11 -0.04 7.74 7.76 2dlzA14 MET 23 H -0.05 -0.21 -0.35 -0.55 8.47 7.32 2dlzA14 MET 23 HA -0.01 0.21 0.43 -0.75 4.52 4.40 2dlzA14 MET 23 HB2 -0.06 0.04 -0.17 -0.04 2.15 1.93 2dlzA14 MET 23 HB3 -0.01 -0.10 -0.16 -0.04 2.03 1.71 2dlzA14 MET 23 HG2 0.04 0.08 -0.30 -0.04 2.63 2.42 2dlzA14 MET 23 HG3 0.04 -0.11 0.02 -0.04 2.56 2.46 2dlzA14 MET 23 HE3 0.07 -0.03 -0.16 -0.04 2.10 1.93 2dlzA14 GLU 24 H 0.02 0.16 0.08 -0.55 8.60 8.32 2dlzA14 GLU 24 HA 0.00 0.13 0.49 -0.75 4.29 4.16 2dlzA14 GLU 24 HB2 0.02 0.04 0.14 -0.04 2.09 2.25 2dlzA14 GLU 24 HB3 0.01 -0.17 -0.03 -0.04 1.99 1.77 2dlzA14 GLU 24 HG2 0.00 0.00 0.04 -0.04 2.34 2.35 2dlzA14 GLU 24 HG3 0.01 0.12 0.02 -0.04 2.34 2.45 2dlzA14 ARG 25 H -0.01 0.22 0.13 -0.55 8.46 8.25 2dlzA14 ARG 25 HA 0.00 0.11 0.26 -0.75 4.34 3.96 2dlzA14 ARG 25 HB2 -0.04 0.07 0.14 -0.04 1.90 2.03 2dlzA14 ARG 25 HB3 -0.01 -0.10 0.14 -0.04 1.80 1.78 2dlzA14 ARG 25 HG2 -0.03 0.01 -0.15 -0.04 1.67 1.46 2dlzA14 ARG 25 HG3 -0.19 0.01 -0.02 -0.04 1.67 1.43 2dlzA14 ARG 25 HD2 -0.12 0.04 -0.04 -0.04 3.22 3.05 2dlzA14 ARG 25 HD3 -0.08 0.01 -0.00 -0.04 3.22 3.11 2dlzA14 GLN 26 H 0.01 0.15 -0.07 -0.55 8.47 8.02 2dlzA14 GLN 26 HA 0.04 0.09 0.35 -0.75 4.36 4.08 2dlzA14 GLN 26 HB2 0.02 0.07 0.07 -0.04 2.15 2.26 2dlzA14 GLN 26 HB3 0.02 -0.04 0.07 -0.04 2.02 2.02 2dlzA14 GLN 26 HG2 0.02 0.03 -0.46 -0.04 2.40 1.95 2dlzA14 GLN 26 HG3 0.02 0.02 -0.10 -0.04 2.39 2.29 2dlzA14 GLN 26 HE21 0.01 0.01 -0.06 -0.04 6.97 6.90 2dlzA14 GLN 26 HE22 0.01 0.03 -0.04 -0.04 7.69 7.65 2dlzA14 GLN 27 H 0.03 0.03 -0.42 -0.55 8.47 7.57 2dlzA14 GLN 27 HA 0.04 0.05 0.32 -0.75 4.36 4.01 2dlzA14 GLN 27 HB2 0.03 -0.09 0.08 -0.04 2.15 2.13 2dlzA14 GLN 27 HB3 0.04 0.09 -0.01 -0.04 2.02 2.10 2dlzA14 GLN 27 HG2 0.05 0.03 0.08 -0.04 2.40 2.52 2dlzA14 GLN 27 HG3 0.03 0.00 0.05 -0.04 2.39 2.43 2dlzA14 GLN 27 HE21 0.08 0.03 -0.03 -0.04 6.97 7.01 2dlzA14 GLN 27 HE22 0.05 0.06 0.01 -0.04 7.69 7.77 2dlzA14 THR 28 H 0.07 0.52 -0.67 -0.55 8.28 7.65 2dlzA14 THR 28 HA 0.10 0.10 0.59 -0.75 4.39 4.42 2dlzA14 THR 28 HB 0.22 0.02 -0.03 -0.04 4.32 4.49 2dlzA14 THR 28 HG23 0.12 -0.03 -0.14 -0.04 1.22 1.13 2dlzA14 ASP 29 H 0.10 0.46 0.10 -0.55 8.40 8.51 2dlzA14 ASP 29 HA 0.05 0.08 0.47 -0.75 4.63 4.47 2dlzA14 ASP 29 HB2 0.14 -0.01 0.04 -0.04 2.71 2.84 2dlzA14 ASP 29 HB3 0.06 0.03 0.01 -0.04 2.70 2.76 2dlzA14 ASN 30 H 0.05 0.36 -0.37 -0.55 8.53 8.03 2dlzA14 ASN 30 HA 0.02 0.16 0.71 -0.75 4.76 4.90 2dlzA14 ASN 30 HB2 0.01 -0.01 0.01 -0.04 2.88 2.85 2dlzA14 ASN 30 HB3 0.03 0.11 -0.02 -0.04 2.79 2.87 2dlzA14 ASN 30 HD21 0.01 -0.02 -0.10 -0.04 7.03 6.88 2dlzA14 ASN 30 HD22 0.01 0.01 -0.09 -0.04 7.74 7.62 2dlzA14 LEU 31 H 0.06 0.23 -0.25 -0.55 8.37 7.85 2dlzA14 LEU 31 HA -0.00 0.12 0.60 -0.75 4.35 4.31 2dlzA14 LEU 31 HB2 0.05 -0.02 0.13 -0.04 1.64 1.77 2dlzA14 LEU 31 HB3 0.06 0.21 0.22 -0.04 1.64 2.09 2dlzA14 LEU 31 HG 0.14 0.05 0.06 -0.04 1.64 1.84 2dlzA14 LEU 31 HD13 0.28 -0.03 -0.25 -0.04 0.93 0.88 2dlzA14 LEU 31 HD23 0.20 0.00 -0.01 -0.04 0.89 1.04 2dlzA14 LEU 32 H 0.08 0.27 -0.27 -0.55 8.37 7.90 2dlzA14 LEU 32 HA 0.21 0.11 0.52 -0.75 4.35 4.43 2dlzA14 LEU 32 HB2 0.06 0.12 0.08 -0.04 1.64 1.86 2dlzA14 LEU 32 HB3 0.06 -0.04 -0.16 -0.04 1.64 1.47 2dlzA14 LEU 32 HG 0.10 0.02 -0.05 -0.04 1.64 1.68 2dlzA14 LEU 32 HD13 -0.00 -0.02 -0.34 -0.04 0.93 0.53 2dlzA14 LEU 32 HD23 0.12 0.01 -0.18 -0.04 0.89 0.80 2dlzA14 LYS 33 H 0.04 0.10 -0.50 -0.55 8.42 7.50 2dlzA14 LYS 33 HA 0.03 0.05 0.29 -0.75 4.32 3.93 2dlzA14 LYS 33 HB2 0.00 -0.03 0.00 -0.04 1.87 1.81 2dlzA14 LYS 33 HB3 0.02 0.08 0.11 -0.04 1.79 1.96 2dlzA14 LYS 33 HG2 0.02 -0.14 0.05 -0.04 1.46 1.35 2dlzA14 LYS 33 HG3 -0.01 0.03 -0.08 -0.04 1.46 1.36 2dlzA14 LYS 33 HD2 0.00 -0.08 0.10 -0.04 1.69 1.67 2dlzA14 LYS 33 HD3 -0.00 -0.04 -0.02 -0.04 1.68 1.57 2dlzA14 LYS 33 HE2 0.02 0.26 0.10 -0.04 2.99 3.33 2dlzA14 LYS 33 HE3 0.01 -0.10 0.01 -0.04 2.99 2.87 2dlzA14 SER 34 H -0.02 0.10 -0.54 -0.55 8.46 7.46 2dlzA14 SER 34 HA -0.04 0.05 0.45 -0.75 4.49 4.19 2dlzA14 SER 34 HB2 -0.08 0.05 0.07 -0.04 3.95 3.96 2dlzA14 SER 34 HB3 -0.21 0.05 -0.05 -0.04 3.93 3.68 2dlzA14 HIS 35 H 0.04 0.06 -0.57 -0.55 8.41 7.39 2dlzA14 HIS 35 HA -0.01 0.03 0.52 -0.75 4.63 4.41 2dlzA14 HIS 35 HB2 0.03 0.11 0.16 -0.04 3.26 3.53 2dlzA14 HIS 35 HB3 0.03 -0.13 0.18 -0.04 3.20 3.24 2dlzA14 HIS 35 HD2 0.04 0.05 -0.00 -0.04 6.97 7.00 2dlzA14 HIS 35 HE1 -0.04 -0.01 -0.08 -0.04 7.75 7.58 2dlzA14 ALA 36 H 0.14 0.04 0.15 -0.55 8.40 8.19 2dlzA14 ALA 36 HA 0.04 0.21 0.51 -0.75 4.34 4.35 2dlzA14 ALA 36 HB3 0.01 -0.02 0.14 -0.04 1.41 1.50 2dlzA14 SER 37 H 0.07 0.15 0.14 -0.55 8.46 8.28 2dlzA14 SER 37 HA 0.09 0.16 0.41 -0.75 4.49 4.40 2dlzA14 SER 37 HB2 0.08 0.01 0.13 -0.04 3.95 4.13 2dlzA14 SER 37 HB3 0.08 -0.06 0.23 -0.04 3.93 4.14 2dlzA14 GLY 38 H 0.16 -0.06 -0.75 -0.55 8.43 7.23 2dlzA14 GLY 38 HA2 0.16 0.27 0.89 -0.51 4.01 4.82 2dlzA14 GLY 38 HA3 0.27 -0.03 0.32 -0.51 4.01 4.06 2dlzA14 THR 39 H 0.16 0.22 -0.05 -0.55 8.28 8.06 2dlzA14 THR 39 HA 0.18 0.34 0.77 -0.75 4.39 4.93 2dlzA14 THR 39 HB 0.08 0.08 0.18 -0.04 4.32 4.61 2dlzA14 THR 39 HG23 -0.23 0.06 -0.21 -0.04 1.22 0.80 2dlzA14 TYR 40 H 0.14 0.82 0.40 -0.55 8.29 9.09 2dlzA14 TYR 40 HA 0.01 0.19 1.07 -0.75 4.56 5.08 2dlzA14 TYR 40 HB2 -0.06 -0.05 -0.01 -0.04 3.06 2.90 2dlzA14 TYR 40 HB3 -0.04 -0.03 -0.16 -0.04 2.98 2.72 2dlzA14 TYR 40 HD2 -0.10 0.06 -0.12 -0.04 7.15 6.94 2dlzA14 TYR 40 HE2 -0.48 0.02 -0.46 -0.04 6.85 5.90 2dlzA14 LEU 41 H 0.11 0.42 0.28 -0.55 8.37 8.63 2dlzA14 LEU 41 HA -0.07 0.16 0.61 -0.75 4.35 4.29 2dlzA14 LEU 41 HB2 -0.25 -0.00 0.03 -0.04 1.64 1.37 2dlzA14 LEU 41 HB3 0.02 0.09 -0.39 -0.04 1.64 1.32 2dlzA14 LEU 41 HG 0.02 0.02 -0.02 -0.04 1.64 1.62 2dlzA14 LEU 41 HD13 -0.07 -0.02 -0.37 -0.04 0.93 0.43 2dlzA14 LEU 41 HD23 0.08 0.00 -0.17 -0.04 0.89 0.77 2dlzA14 ILE 42 H 0.08 0.58 0.30 -0.55 8.25 8.66 2dlzA14 ILE 42 HA 0.10 0.23 1.28 -0.75 4.18 5.03 2dlzA14 ILE 42 HB 0.55 0.04 0.15 -0.04 1.89 2.58 2dlzA14 ILE 42 HG12 -0.09 -0.07 -0.08 -0.04 1.49 1.22 2dlzA14 ILE 42 HG13 0.03 0.07 -0.00 -0.04 1.21 1.26 2dlzA14 ILE 42 HG23 0.22 -0.01 -0.07 -0.04 0.93 1.04 2dlzA14 ILE 42 HD13 -0.19 0.03 -0.20 -0.04 0.88 0.47 2dlzA14 ARG 43 H 0.10 0.60 0.28 -0.55 8.46 8.89 2dlzA14 ARG 43 HA -0.04 -0.05 0.84 -0.75 4.34 4.33 2dlzA14 ARG 43 HB2 0.06 0.01 -0.09 -0.04 1.90 1.84 2dlzA14 ARG 43 HB3 0.00 -0.10 0.04 -0.04 1.80 1.71 2dlzA14 ARG 43 HG2 0.01 0.04 -0.20 -0.04 1.67 1.48 2dlzA14 ARG 43 HG3 0.06 0.02 -0.14 -0.04 1.67 1.57 2dlzA14 ARG 43 HD2 0.15 0.05 -0.21 -0.04 3.22 3.18 2dlzA14 ARG 43 HD3 0.12 -0.05 -0.22 -0.04 3.22 3.03 2dlzA14 GLU 44 H 0.02 -0.00 0.22 -0.55 8.60 8.29 2dlzA14 GLU 44 HA 0.00 0.23 1.04 -0.75 4.29 4.81 2dlzA14 GLU 44 HB2 0.43 0.02 -0.09 -0.04 2.09 2.42 2dlzA14 GLU 44 HB3 0.15 -0.18 0.21 -0.04 1.99 2.12 2dlzA14 GLU 44 HG2 -0.18 0.20 -0.25 -0.04 2.34 2.07 2dlzA14 GLU 44 HG3 -0.67 0.01 0.02 -0.04 2.34 1.66 2dlzA14 ARG 45 H -0.11 0.42 0.11 -0.55 8.46 8.34 2dlzA14 ARG 45 HA -0.04 0.12 0.79 -0.75 4.34 4.46 2dlzA14 ARG 45 HB2 -0.05 -0.05 -0.15 -0.04 1.90 1.60 2dlzA14 ARG 45 HB3 -0.04 0.11 -0.07 -0.04 1.80 1.76 2dlzA14 ARG 45 HG2 -0.02 0.05 -0.06 -0.04 1.67 1.59 2dlzA14 ARG 45 HG3 -0.01 -0.14 -0.24 -0.04 1.67 1.24 2dlzA14 ARG 45 HD2 -0.02 -0.04 -0.15 -0.04 3.22 2.97 2dlzA14 ARG 45 HD3 -0.01 -0.03 -0.20 -0.04 3.22 2.93 2dlzA14 PRO 46 HA -0.05 0.08 0.37 -0.51 4.44 4.34 2dlzA14 PRO 46 HB2 -0.02 -0.00 0.09 -0.04 2.28 2.30 2dlzA14 PRO 46 HB3 -0.02 0.07 0.10 -0.04 2.02 2.14 2dlzA14 PRO 46 HG2 -0.02 0.04 -0.10 -0.04 2.03 1.91 2dlzA14 PRO 46 HG3 -0.01 0.06 0.05 -0.04 2.03 2.08 2dlzA14 PRO 46 HD2 -0.03 0.02 0.16 -0.04 3.68 3.80 2dlzA14 PRO 46 HD3 -0.02 0.18 0.22 -0.04 3.65 3.99 2dlzA14 ALA 47 H -0.02 0.09 0.10 -0.55 8.40 8.02 2dlzA14 ALA 47 HA -0.03 0.06 0.40 -0.75 4.34 4.02 2dlzA14 ALA 47 HB3 -0.01 -0.00 0.15 -0.04 1.41 1.51 2dlzA14 GLU 48 H -0.03 0.42 0.43 -0.55 8.60 8.88 2dlzA14 GLU 48 HA -0.01 0.10 0.67 -0.75 4.29 4.29 2dlzA14 GLU 48 HB2 -0.03 0.21 -0.09 -0.04 2.09 2.15 2dlzA14 GLU 48 HB3 -0.02 -0.26 0.14 -0.04 1.99 1.82 2dlzA14 GLU 48 HG2 -0.02 0.29 -0.33 -0.04 2.34 2.24 2dlzA14 GLU 48 HG3 -0.02 -0.05 -0.15 -0.04 2.34 2.07 2dlzA14 ALA 49 H -0.01 0.11 0.14 -0.55 8.40 8.10 2dlzA14 ALA 49 HA 0.00 0.04 0.38 -0.75 4.34 4.01 2dlzA14 ALA 49 HB3 0.00 -0.01 0.10 -0.04 1.41 1.46 2dlzA14 GLU 50 H -0.01 -0.02 -0.32 -0.55 8.60 7.70 2dlzA14 GLU 50 HA 0.00 0.18 1.00 -0.75 4.29 4.72 2dlzA14 GLU 50 HB2 0.00 -0.09 0.01 -0.04 2.09 1.98 2dlzA14 GLU 50 HB3 0.02 0.00 0.28 -0.04 1.99 2.24 2dlzA14 GLU 50 HG2 0.03 -0.13 -0.01 -0.04 2.34 2.20 2dlzA14 GLU 50 HG3 0.01 0.06 -0.03 -0.04 2.34 2.34 2dlzA14 ARG 51 H 0.00 0.24 0.29 -0.55 8.46 8.45 2dlzA14 ARG 51 HA -0.15 0.43 1.00 -0.75 4.34 4.86 2dlzA14 ARG 51 HB2 -0.05 0.05 -0.05 -0.04 1.90 1.82 2dlzA14 ARG 51 HB3 0.01 -0.10 0.08 -0.04 1.80 1.75 2dlzA14 ARG 51 HG2 -0.74 -0.09 -0.14 -0.04 1.67 0.66 2dlzA14 ARG 51 HG3 -0.35 0.13 0.07 -0.04 1.67 1.48 2dlzA14 ARG 51 HD2 -0.02 0.05 -0.00 -0.04 3.22 3.20 2dlzA14 ARG 51 HD3 0.10 -0.05 -0.02 -0.04 3.22 3.21 2dlzA14 PHE 52 H 0.11 0.12 0.24 -0.55 8.34 8.26 2dlzA14 PHE 52 HA 0.06 0.21 1.09 -0.75 4.62 5.23 2dlzA14 PHE 52 HB2 0.02 -0.06 0.05 -0.04 3.15 3.12 2dlzA14 PHE 52 HB3 0.03 0.07 0.09 -0.04 3.06 3.21 2dlzA14 PHE 52 HD2 0.09 0.11 0.02 -0.04 7.28 7.47 2dlzA14 PHE 52 HE2 0.28 -0.01 -0.05 -0.04 7.38 7.56 2dlzA14 PHE 52 HZ 0.40 -0.01 -0.03 -0.04 7.32 7.64 2dlzA14 ALA 53 H 0.26 0.64 0.28 -0.55 8.40 9.03 2dlzA14 ALA 53 HA 0.12 0.24 0.82 -0.75 4.34 4.76 2dlzA14 ALA 53 HB3 0.09 -0.03 -0.20 -0.04 1.41 1.23 2dlzA14 ILE 54 H 0.09 0.72 0.25 -0.55 8.25 8.76 2dlzA14 ILE 54 HA 0.07 0.24 1.22 -0.75 4.18 4.96 2dlzA14 ILE 54 HB 0.04 -0.01 0.14 -0.04 1.89 2.02 2dlzA14 ILE 54 HG12 0.01 0.02 -0.15 -0.04 1.49 1.33 2dlzA14 ILE 54 HG13 0.07 -0.10 -0.31 -0.04 1.21 0.83 2dlzA14 ILE 54 HG23 0.01 0.01 -0.13 -0.04 0.93 0.78 2dlzA14 ILE 54 HD13 0.06 -0.00 -0.12 -0.04 0.88 0.78 2dlzA14 SER 55 H 0.05 0.69 0.30 -0.55 8.46 8.96 2dlzA14 SER 55 HA -0.06 0.33 1.13 -0.75 4.49 5.13 2dlzA14 SER 55 HB2 0.09 -0.15 -0.13 -0.04 3.95 3.72 2dlzA14 SER 55 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.86 2dlzA14 ILE 56 H -0.05 0.42 0.22 -0.55 8.25 8.30 2dlzA14 ILE 56 HA 0.08 0.29 1.00 -0.75 4.18 4.79 2dlzA14 ILE 56 HB 0.01 -0.01 -0.21 -0.04 1.89 1.64 2dlzA14 ILE 56 HG12 -0.00 0.01 -0.24 -0.04 1.49 1.21 2dlzA14 ILE 56 HG13 0.07 -0.01 -0.72 -0.04 1.21 0.51 2dlzA14 ILE 56 HG23 0.10 0.07 -0.35 -0.04 0.93 0.71 2dlzA14 ILE 56 HD13 -0.04 0.01 -0.28 -0.04 0.88 0.53 2dlzA14 LYS 57 H 0.10 0.71 0.15 -0.55 8.42 8.82 2dlzA14 LYS 57 HA 0.06 0.03 0.62 -0.75 4.32 4.27 2dlzA14 LYS 57 HB2 0.08 -0.01 0.01 -0.04 1.87 1.91 2dlzA14 LYS 57 HB3 0.11 -0.00 0.21 -0.04 1.79 2.06 2dlzA14 LYS 57 HG2 0.07 0.30 -0.26 -0.04 1.46 1.54 2dlzA14 LYS 57 HG3 0.06 -0.21 -0.35 -0.04 1.46 0.92 2dlzA14 LYS 57 HD2 0.03 -0.06 -0.39 -0.04 1.69 1.23 2dlzA14 LYS 57 HD3 0.04 0.03 -0.48 -0.04 1.68 1.24 2dlzA14 LYS 57 HE2 0.00 -0.25 -0.36 -0.04 2.99 2.35 2dlzA14 LYS 57 HE3 0.01 -0.04 -0.40 -0.04 2.99 2.52 2dlzA14 PHE 58 H 0.11 0.51 0.20 -0.55 8.34 8.60 2dlzA14 PHE 58 HA 0.01 0.09 0.69 -0.75 4.62 4.66 2dlzA14 PHE 58 HB2 -0.00 0.12 -0.26 -0.04 3.15 2.98 2dlzA14 PHE 58 HB3 -0.01 -0.01 -0.10 -0.04 3.06 2.90 2dlzA14 PHE 58 HD2 -0.00 0.05 0.01 -0.04 7.28 7.30 2dlzA14 PHE 58 HE2 0.00 0.06 0.14 -0.04 7.38 7.54 2dlzA14 PHE 58 HZ 0.00 -0.03 0.12 -0.04 7.32 7.38 2dlzA14 ASN 59 H -0.77 0.19 0.19 -0.55 8.53 7.59 2dlzA14 ASN 59 HA -0.47 0.04 0.36 -0.75 4.76 3.93 2dlzA14 ASN 59 HB2 -0.67 -0.02 -0.21 -0.04 2.88 1.94 2dlzA14 ASN 59 HB3 -0.17 0.14 0.25 -0.04 2.79 2.97 2dlzA14 ASN 59 HD21 -0.03 0.03 0.02 -0.04 7.03 7.01 2dlzA14 ASN 59 HD22 -0.06 -0.03 0.04 -0.04 7.74 7.65 2dlzA14 ASP 60 H -0.14 0.03 -0.17 -0.55 8.40 7.58 2dlzA14 ASP 60 HA -0.04 0.04 0.19 -0.75 4.63 4.08 2dlzA14 ASP 60 HB2 -0.07 -0.09 -0.19 -0.04 2.71 2.32 2dlzA14 ASP 60 HB3 -0.05 0.13 0.09 -0.04 2.70 2.83 2dlzA14 GLU 61 H -0.04 0.19 -0.72 -0.55 8.60 7.48 2dlzA14 GLU 61 HA -0.01 0.06 0.68 -0.75 4.29 4.27 2dlzA14 GLU 61 HB2 -0.03 0.12 -0.08 -0.04 2.09 2.06 2dlzA14 GLU 61 HB3 -0.00 -0.03 -0.13 -0.04 1.99 1.78 2dlzA14 GLU 61 HG2 -0.02 0.27 -0.09 -0.04 2.34 2.45 2dlzA14 GLU 61 HG3 -0.02 -0.04 -0.05 -0.04 2.34 2.19 2dlzA14 VAL 62 H -0.00 0.14 0.06 -0.55 8.24 7.88 2dlzA14 VAL 62 HA -0.03 0.10 0.49 -0.75 4.13 3.93 2dlzA14 VAL 62 HB -0.01 -0.04 0.11 -0.04 2.12 2.13 2dlzA14 VAL 62 HG13 -0.24 -0.01 -0.32 -0.04 0.97 0.35 2dlzA14 VAL 62 HG23 0.01 0.03 -0.07 -0.04 0.95 0.88 2dlzA14 LYS 63 H -0.07 0.51 0.34 -0.55 8.42 8.65 2dlzA14 LYS 63 HA -0.07 0.12 0.84 -0.75 4.32 4.46 2dlzA14 LYS 63 HB2 -0.05 -0.02 0.07 -0.04 1.87 1.83 2dlzA14 LYS 63 HB3 -0.07 -0.03 0.02 -0.04 1.79 1.67 2dlzA14 LYS 63 HG2 0.04 0.21 0.02 -0.04 1.46 1.69 2dlzA14 LYS 63 HG3 0.10 -0.05 -0.03 -0.04 1.46 1.44 2dlzA14 LYS 63 HD2 -0.01 -0.07 -0.06 -0.04 1.69 1.51 2dlzA14 LYS 63 HD3 0.01 0.01 -0.25 -0.04 1.68 1.40 2dlzA14 LYS 63 HE2 0.21 -0.04 -0.09 -0.04 2.99 3.03 2dlzA14 LYS 63 HE3 0.06 -0.06 -0.09 -0.04 2.99 2.86 2dlzA14 HIS 64 H -0.00 0.20 0.16 -0.55 8.41 8.23 2dlzA14 HIS 64 HA -0.01 0.20 0.97 -0.75 4.63 5.05 2dlzA14 HIS 64 HB2 -0.03 0.01 0.08 -0.04 3.26 3.28 2dlzA14 HIS 64 HB3 -0.01 -0.06 -0.10 -0.04 3.20 2.99 2dlzA14 HIS 64 HD2 -0.00 0.07 -0.13 -0.04 6.97 6.86 2dlzA14 HIS 64 HE1 0.02 -0.02 -0.18 -0.04 7.75 7.52 2dlzA14 ILE 65 H 0.08 0.56 0.18 -0.55 8.25 8.52 2dlzA14 ILE 65 HA 0.00 0.16 1.02 -0.75 4.18 4.60 2dlzA14 ILE 65 HB 0.05 0.01 0.27 -0.04 1.89 2.17 2dlzA14 ILE 65 HG12 -0.08 0.03 -0.10 -0.04 1.49 1.30 2dlzA14 ILE 65 HG13 -0.05 -0.03 -0.37 -0.04 1.21 0.72 2dlzA14 ILE 65 HG23 0.18 0.00 -0.08 -0.04 0.93 0.99 2dlzA14 ILE 65 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.76 2dlzA14 LYS 66 H 0.05 0.18 0.08 -0.55 8.42 8.18 2dlzA14 LYS 66 HA 0.07 0.03 0.54 -0.75 4.32 4.20 2dlzA14 LYS 66 HB2 0.04 0.05 0.05 -0.04 1.87 1.98 2dlzA14 LYS 66 HB3 0.03 0.01 0.08 -0.04 1.79 1.87 2dlzA14 LYS 66 HG2 0.04 0.05 0.03 -0.04 1.46 1.54 2dlzA14 LYS 66 HG3 0.07 -0.05 0.16 -0.04 1.46 1.60 2dlzA14 LYS 66 HD2 0.09 -0.12 -0.14 -0.04 1.69 1.48 2dlzA14 LYS 66 HD3 0.05 0.07 -0.21 -0.04 1.68 1.55 2dlzA14 LYS 66 HE2 0.08 -0.02 -0.04 -0.04 2.99 2.97 2dlzA14 LYS 66 HE3 0.06 0.06 -0.02 -0.04 2.99 3.05 2dlzA14 VAL 67 H 0.08 0.41 0.46 -0.55 8.24 8.64 2dlzA14 VAL 67 HA 0.06 0.23 1.11 -0.75 4.13 4.77 2dlzA14 VAL 67 HB 0.18 -0.12 0.07 -0.04 2.12 2.20 2dlzA14 VAL 67 HG13 0.08 0.04 0.02 -0.04 0.97 1.07 2dlzA14 VAL 67 HG23 0.12 -0.03 -0.40 -0.04 0.95 0.59 2dlzA14 VAL 68 H -0.10 0.55 0.40 -0.55 8.24 8.54 2dlzA14 VAL 68 HA -0.01 0.17 1.07 -0.75 4.13 4.60 2dlzA14 VAL 68 HB -0.08 0.03 0.03 -0.04 2.12 2.06 2dlzA14 VAL 68 HG13 -0.00 0.02 -0.15 -0.04 0.97 0.80 2dlzA14 VAL 68 HG23 -0.63 0.02 -0.07 -0.04 0.95 0.23 2dlzA14 GLU 69 H 0.01 0.25 0.15 -0.55 8.60 8.45 2dlzA14 GLU 69 HA 0.07 0.44 1.15 -0.75 4.29 5.19 2dlzA14 GLU 69 HB2 0.11 -0.10 -0.04 -0.04 2.09 2.02 2dlzA14 GLU 69 HB3 0.05 0.00 0.20 -0.04 1.99 2.20 2dlzA14 GLU 69 HG2 0.08 0.15 0.01 -0.04 2.34 2.54 2dlzA14 GLU 69 HG3 0.16 -0.07 -0.02 -0.04 2.34 2.37 2dlzA14 LYS 70 H 0.13 0.35 0.08 -0.55 8.42 8.42 2dlzA14 LYS 70 HA 0.03 0.18 0.93 -0.75 4.32 4.71 2dlzA14 LYS 70 HB2 0.11 -0.00 -0.17 -0.04 1.87 1.77 2dlzA14 LYS 70 HB3 0.20 0.02 -0.08 -0.04 1.79 1.90 2dlzA14 LYS 70 HG2 0.07 -0.02 0.00 -0.04 1.46 1.48 2dlzA14 LYS 70 HG3 0.05 0.05 0.09 -0.04 1.46 1.61 2dlzA14 LYS 70 HD2 0.12 -0.00 -0.07 -0.04 1.69 1.70 2dlzA14 LYS 70 HD3 0.07 0.02 -0.02 -0.04 1.68 1.70 2dlzA14 LYS 70 HE2 0.06 0.03 -0.01 -0.04 2.99 3.02 2dlzA14 LYS 70 HE3 0.09 -0.03 -0.06 -0.04 2.99 2.94 2dlzA14 ASP 71 H -0.02 0.20 0.14 -0.55 8.40 8.18 2dlzA14 ASP 71 HA -0.12 0.06 0.32 -0.75 4.63 4.13 2dlzA14 ASP 71 HB2 0.30 0.14 -0.19 -0.04 2.71 2.91 2dlzA14 ASP 71 HB3 0.10 0.04 0.17 -0.04 2.70 2.97 2dlzA14 ASN 72 H -0.22 0.01 -0.34 -0.55 8.53 7.43 2dlzA14 ASN 72 HA -0.28 -0.01 0.22 -0.75 4.76 3.94 2dlzA14 ASN 72 HB2 -1.07 0.24 -0.07 -0.04 2.88 1.94 2dlzA14 ASN 72 HB3 -0.64 -0.00 0.23 -0.04 2.79 2.33 2dlzA14 ASN 72 HD21 -0.18 0.02 0.04 -0.04 7.03 6.86 2dlzA14 ASN 72 HD22 -0.14 -0.00 -0.00 -0.04 7.74 7.56 2dlzA14 TRP 73 H -0.05 0.14 -0.36 -0.55 7.97 7.15 2dlzA14 TRP 73 HA 0.08 0.29 0.80 -0.75 4.62 5.03 2dlzA14 TRP 73 HB2 0.10 0.02 -0.06 -0.04 3.23 3.25 2dlzA14 TRP 73 HB3 0.08 -0.06 0.03 -0.04 3.23 3.23 2dlzA14 TRP 73 HD1 0.04 -0.12 -0.07 -0.04 7.22 7.03 2dlzA14 TRP 73 HE1 0.01 -0.12 0.01 -0.04 10.20 10.06 2dlzA14 TRP 73 HE3 0.06 0.06 0.28 -0.04 7.59 7.95 2dlzA14 TRP 73 HZ2 0.02 -0.07 0.01 -0.04 7.44 7.36 2dlzA14 TRP 73 HZ3 0.04 -0.08 0.15 -0.04 7.13 7.20 2dlzA14 TRP 73 HH2 0.02 -0.07 0.04 -0.04 7.19 7.15 2dlzA14 ILE 74 H 0.38 0.55 0.18 -0.55 8.25 8.80 2dlzA14 ILE 74 HA 0.13 0.35 1.07 -0.75 4.18 4.97 2dlzA14 ILE 74 HB 0.18 -0.13 -0.16 -0.04 1.89 1.74 2dlzA14 ILE 74 HG12 0.15 0.03 -0.01 -0.04 1.49 1.62 2dlzA14 ILE 74 HG13 0.17 0.21 -0.22 -0.04 1.21 1.34 2dlzA14 ILE 74 HG23 0.08 -0.02 -0.23 -0.04 0.93 0.72 2dlzA14 ILE 74 HD13 0.10 -0.05 -0.01 -0.04 0.88 0.88 2dlzA14 HIS 75 H -0.13 0.46 0.34 -0.55 8.41 8.53 2dlzA14 HIS 75 HA 0.11 0.21 0.77 -0.75 4.63 4.96 2dlzA14 HIS 75 HB2 -0.01 0.03 0.16 -0.04 3.26 3.41 2dlzA14 HIS 75 HB3 0.01 -0.03 -0.12 -0.04 3.20 3.01 2dlzA14 HIS 75 HD2 0.04 -0.29 -0.31 -0.04 6.97 6.36 2dlzA14 HIS 75 HE1 0.08 0.02 -0.15 -0.04 7.75 7.65 2dlzA14 ILE 76 H 0.25 0.25 0.28 -0.55 8.25 8.48 2dlzA14 ILE 76 HA 0.13 0.15 0.90 -0.75 4.18 4.60 2dlzA14 ILE 76 HB 0.21 0.08 0.06 -0.04 1.89 2.20 2dlzA14 ILE 76 HG12 0.25 -0.02 0.01 -0.04 1.49 1.69 2dlzA14 ILE 76 HG13 0.10 -0.07 0.06 -0.04 1.21 1.25 2dlzA14 ILE 76 HG23 0.15 0.05 -0.09 -0.04 0.93 1.00 2dlzA14 ILE 76 HD13 0.10 0.03 -0.05 -0.04 0.88 0.92 2dlzA14 THR 77 H 0.18 0.24 0.14 -0.55 8.28 8.29 2dlzA14 THR 77 HA 0.15 0.05 0.30 -0.75 4.39 4.14 2dlzA14 THR 77 HB 0.41 -0.02 0.02 -0.04 4.32 4.69 2dlzA14 THR 77 HG23 -0.29 0.01 -0.27 -0.04 1.22 0.63 2dlzA14 GLU 78 H 0.31 -0.13 -0.91 -0.55 8.60 7.32 2dlzA14 GLU 78 HA -0.17 -0.08 0.14 -0.75 4.29 3.42 2dlzA14 GLU 78 HB2 0.00 0.18 -0.14 -0.04 2.09 2.09 2dlzA14 GLU 78 HB3 -0.09 0.01 0.12 -0.04 1.99 1.99 2dlzA14 GLU 78 HG2 -0.03 -0.02 -0.08 -0.04 2.34 2.17 2dlzA14 GLU 78 HG3 0.13 -0.10 -0.22 -0.04 2.34 2.11 2dlzA14 ALA 79 H 0.01 0.41 -0.02 -0.55 8.40 8.24 2dlzA14 ALA 79 HA -0.09 0.23 0.82 -0.75 4.34 4.54 2dlzA14 ALA 79 HB3 -0.13 0.01 0.03 -0.04 1.41 1.29 2dlzA14 LYS 80 H -0.06 0.04 0.16 -0.55 8.42 8.00 2dlzA14 LYS 80 HA -0.28 0.16 0.61 -0.75 4.32 4.05 2dlzA14 LYS 80 HB2 -0.26 0.15 -0.12 -0.04 1.87 1.60 2dlzA14 LYS 80 HB3 -0.24 -0.07 -0.04 -0.04 1.79 1.40 2dlzA14 LYS 80 HG2 -1.44 -0.03 -0.14 -0.04 1.46 -0.19 2dlzA14 LYS 80 HG3 -1.25 0.05 -0.42 -0.04 1.46 -0.20 2dlzA14 LYS 80 HD2 -0.67 0.05 0.01 -0.04 1.69 1.03 2dlzA14 LYS 80 HD3 -0.41 0.04 0.08 -0.04 1.68 1.36 2dlzA14 LYS 80 HE2 -0.31 -0.00 -0.00 -0.04 2.99 2.63 2dlzA14 LYS 80 HE3 -0.28 0.03 -0.03 -0.04 2.99 2.66 2dlzA14 LYS 81 H -0.40 0.21 0.09 -0.55 8.42 7.77 2dlzA14 LYS 81 HA -0.10 0.13 0.84 -0.75 4.32 4.44 2dlzA14 LYS 81 HB2 -0.21 0.04 -0.07 -0.04 1.87 1.60 2dlzA14 LYS 81 HB3 -0.21 -0.02 -0.05 -0.04 1.79 1.47 2dlzA14 LYS 81 HG2 -0.33 -0.03 0.14 -0.04 1.46 1.20 2dlzA14 LYS 81 HG3 -0.38 0.01 -0.02 -0.04 1.46 1.03 2dlzA14 LYS 81 HD2 -0.31 0.02 -0.05 -0.04 1.69 1.31 2dlzA14 LYS 81 HD3 -0.21 -0.00 -0.05 -0.04 1.68 1.38 2dlzA14 LYS 81 HE2 -0.17 0.01 -0.02 -0.04 2.99 2.77 2dlzA14 LYS 81 HE3 -0.21 0.01 0.01 -0.04 2.99 2.75 2dlzA14 PHE 82 H 0.05 0.61 0.33 -0.55 8.34 8.78 2dlzA14 PHE 82 HA -0.16 0.19 0.97 -0.75 4.62 4.87 2dlzA14 PHE 82 HB2 -0.05 0.15 0.13 -0.04 3.15 3.34 2dlzA14 PHE 82 HB3 -0.07 -0.18 0.06 -0.04 3.06 2.83 2dlzA14 PHE 82 HD2 -0.17 -0.02 -0.01 -0.04 7.28 7.04 2dlzA14 PHE 82 HE2 -0.49 0.02 -0.05 -0.04 7.38 6.82 2dlzA14 PHE 82 HZ -1.88 0.03 -0.07 -0.04 7.32 5.36 2dlzA14 ASP 83 H 0.11 0.18 0.17 -0.55 8.40 8.32 2dlzA14 ASP 83 HA 0.17 0.14 0.41 -0.75 4.63 4.60 2dlzA14 ASP 83 HB2 0.04 0.05 0.16 -0.04 2.71 2.93 2dlzA14 ASP 83 HB3 0.12 -0.09 0.11 -0.04 2.70 2.80 2dlzA14 SER 84 H 0.18 0.06 -0.42 -0.55 8.46 7.73 2dlzA14 SER 84 HA 0.21 0.21 0.38 -0.75 4.49 4.54 2dlzA14 SER 84 HB2 0.17 -0.09 -0.15 -0.04 3.95 3.84 2dlzA14 SER 84 HB3 0.23 -0.19 0.14 -0.04 3.93 4.07 2dlzA14 LEU 85 H -0.04 0.23 0.10 -0.55 8.37 8.12 2dlzA14 LEU 85 HA -0.12 0.15 0.39 -0.75 4.35 4.01 2dlzA14 LEU 85 HB2 -0.49 0.07 0.06 -0.04 1.64 1.24 2dlzA14 LEU 85 HB3 -1.09 -0.03 0.10 -0.04 1.64 0.58 2dlzA14 LEU 85 HG -0.31 0.01 -0.08 -0.04 1.64 1.21 2dlzA14 LEU 85 HD13 -0.63 0.02 -0.06 -0.04 0.93 0.22 2dlzA14 LEU 85 HD23 -0.45 0.02 -0.30 -0.04 0.89 0.11 2dlzA14 LEU 86 H -0.02 0.10 -0.13 -0.55 8.37 7.77 2dlzA14 LEU 86 HA -0.07 0.12 0.31 -0.75 4.35 3.96 2dlzA14 LEU 86 HB2 0.35 0.02 0.02 -0.04 1.64 2.00 2dlzA14 LEU 86 HB3 0.15 -0.06 0.01 -0.04 1.64 1.69 2dlzA14 LEU 86 HG 0.04 0.03 -0.32 -0.04 1.64 1.35 2dlzA14 LEU 86 HD13 0.16 0.02 -0.02 -0.04 0.93 1.05 2dlzA14 LEU 86 HD23 0.20 0.01 -0.06 -0.04 0.89 1.00 2dlzA14 GLU 87 H -0.06 0.06 -0.36 -0.55 8.60 7.69 2dlzA14 GLU 87 HA -0.24 0.11 0.38 -0.75 4.29 3.79 2dlzA14 GLU 87 HB2 -0.07 -0.08 0.08 -0.04 2.09 1.98 2dlzA14 GLU 87 HB3 -0.36 0.07 -0.03 -0.04 1.99 1.63 2dlzA14 GLU 87 HG2 -0.03 -0.02 -0.02 -0.04 2.34 2.23 2dlzA14 GLU 87 HG3 0.02 -0.02 0.03 -0.04 2.34 2.33 2dlzA14 LEU 88 H -0.30 0.29 -0.27 -0.55 8.37 7.54 2dlzA14 LEU 88 HA -1.29 0.05 0.37 -0.75 4.35 2.73 2dlzA14 LEU 88 HB2 0.14 0.03 0.06 -0.04 1.64 1.84 2dlzA14 LEU 88 HB3 -0.11 0.09 0.15 -0.04 1.64 1.73 2dlzA14 LEU 88 HG 0.20 -0.01 0.02 -0.04 1.64 1.81 2dlzA14 LEU 88 HD13 0.25 0.00 -0.14 -0.04 0.93 1.00 2dlzA14 LEU 88 HD23 0.13 -0.00 -0.31 -0.04 0.89 0.67 2dlzA14 VAL 89 H -0.35 0.46 -0.31 -0.55 8.24 7.50 2dlzA14 VAL 89 HA -0.24 0.08 0.52 -0.75 4.13 3.73 2dlzA14 VAL 89 HB -0.52 0.08 0.10 -0.04 2.12 1.73 2dlzA14 VAL 89 HG13 -0.83 -0.01 -0.12 -0.04 0.97 -0.02 2dlzA14 VAL 89 HG23 -0.45 -0.03 -0.12 -0.04 0.95 0.30 2dlzA14 GLU 90 H -0.34 0.57 0.06 -0.55 8.60 8.34 2dlzA14 GLU 90 HA -0.29 0.07 0.37 -0.75 4.29 3.68 2dlzA14 GLU 90 HB2 -0.22 0.02 0.11 -0.04 2.09 1.95 2dlzA14 GLU 90 HB3 -0.17 0.00 0.03 -0.04 1.99 1.82 2dlzA14 GLU 90 HG2 -0.20 0.05 0.08 -0.04 2.34 2.24 2dlzA14 GLU 90 HG3 -0.09 -0.08 -0.05 -0.04 2.34 2.09 2dlzA14 TYR 91 H -0.44 0.32 -0.56 -0.55 8.29 7.06 2dlzA14 TYR 91 HA -0.44 0.05 0.45 -0.75 4.56 3.87 2dlzA14 TYR 91 HB2 -0.84 0.08 0.09 -0.04 3.06 2.34 2dlzA14 TYR 91 HB3 -0.92 0.09 0.08 -0.04 2.98 2.19 2dlzA14 TYR 91 HD2 -0.11 0.01 -0.07 -0.04 7.15 6.95 2dlzA14 TYR 91 HE2 0.10 -0.01 -0.04 -0.04 6.85 6.86 2dlzA14 TYR 92 H -0.45 0.32 -0.11 -0.55 8.29 7.50 2dlzA14 TYR 92 HA -0.22 0.34 0.60 -0.75 4.56 4.52 2dlzA14 TYR 92 HB2 -0.22 0.02 0.11 -0.04 3.06 2.93 2dlzA14 TYR 92 HB3 -0.16 -0.03 0.10 -0.04 2.98 2.85 2dlzA14 TYR 92 HD2 -0.01 0.06 -0.04 -0.04 7.15 7.11 2dlzA14 TYR 92 HE2 0.16 -0.07 -0.05 -0.04 6.85 6.84 2dlzA14 GLN 93 H -0.34 0.36 -0.38 -0.55 8.47 7.57 2dlzA14 GLN 93 HA -0.38 -0.01 0.35 -0.75 4.36 3.57 2dlzA14 GLN 93 HB2 -0.32 0.08 0.11 -0.04 2.15 1.98 2dlzA14 GLN 93 HB3 -0.26 0.00 -0.00 -0.04 2.02 1.71 2dlzA14 GLN 93 HG2 -0.50 0.05 -0.01 -0.04 2.40 1.90 2dlzA14 GLN 93 HG3 -0.46 0.11 -0.15 -0.04 2.39 1.84 2dlzA14 GLN 93 HE21 -0.58 -0.06 -0.19 -0.04 6.97 6.10 2dlzA14 GLN 93 HE22 -0.20 -0.05 -0.08 -0.04 7.69 7.32 2dlzA14 CYS 94 H -0.50 0.08 -0.71 -0.55 8.50 6.82 2dlzA14 CYS 94 HA -0.19 0.19 0.84 -0.75 4.58 4.67 2dlzA14 CYS 94 HB2 -0.54 0.04 0.02 -0.04 2.97 2.45 2dlzA14 CYS 94 HB3 -0.13 -0.07 0.03 -0.04 2.97 2.76 2dlzA14 HIS 95 H -0.62 0.26 0.11 -0.55 8.41 7.61 2dlzA14 HIS 95 HA -0.16 0.06 0.88 -0.75 4.63 4.66 2dlzA14 HIS 95 HB2 -0.39 -0.02 0.04 -0.04 3.26 2.85 2dlzA14 HIS 95 HB3 -0.27 -0.07 0.08 -0.04 3.20 2.90 2dlzA14 HIS 95 HD2 -0.22 0.03 -0.29 -0.04 6.97 6.44 2dlzA14 HIS 95 HE1 -0.31 -0.09 0.04 -0.04 7.75 7.35 2dlzA14 SER 96 H -0.01 0.09 0.13 -0.55 8.46 8.13 2dlzA14 SER 96 HA -0.08 0.26 0.21 -0.75 4.49 4.12 2dlzA14 SER 96 HB2 -0.05 0.09 0.09 -0.04 3.95 4.03 2dlzA14 SER 96 HB3 -0.04 -0.07 0.08 -0.04 3.93 3.86 2dlzA14 LEU 97 H -0.15 0.38 0.33 -0.55 8.37 8.39 2dlzA14 LEU 97 HA -0.19 0.09 0.56 -0.75 4.35 4.06 2dlzA14 LEU 97 HB2 -0.20 0.01 0.08 -0.04 1.64 1.48 2dlzA14 LEU 97 HB3 -0.12 -0.05 0.15 -0.04 1.64 1.58 2dlzA14 LEU 97 HG -0.38 0.11 0.05 -0.04 1.64 1.38 2dlzA14 LEU 97 HD13 -0.19 -0.01 -0.11 -0.04 0.93 0.57 2dlzA14 LEU 97 HD23 -1.08 -0.02 0.02 -0.04 0.89 -0.23 2dlzA14 LYS 98 H -0.06 -0.08 -0.74 -0.55 8.42 6.98 2dlzA14 LYS 98 HA -0.02 0.60 0.25 -0.75 4.32 4.40 2dlzA14 LYS 98 HB2 -0.01 0.07 -0.01 -0.04 1.87 1.88 2dlzA14 LYS 98 HB3 -0.05 -0.11 0.06 -0.04 1.79 1.65 2dlzA14 LYS 98 HG2 -0.02 -0.08 -0.09 -0.04 1.46 1.24 2dlzA14 LYS 98 HG3 -0.01 0.02 -0.45 -0.04 1.46 0.98 2dlzA14 LYS 98 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2dlzA14 LYS 98 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.58 2dlzA14 LYS 98 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.91 2dlzA14 LYS 98 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.88 2dlzA14 GLU 99 H 0.00 0.22 -0.28 -0.55 8.60 8.00 2dlzA14 GLU 99 HA -0.01 0.04 0.25 -0.75 4.29 3.82 2dlzA14 GLU 99 HB2 0.13 -0.01 0.00 -0.04 2.09 2.17 2dlzA14 GLU 99 HB3 0.06 0.02 -0.06 -0.04 1.99 1.97 2dlzA14 GLU 99 HG2 0.04 -0.01 0.02 -0.04 2.34 2.35 2dlzA14 GLU 99 HG3 0.13 0.02 -0.01 -0.04 2.34 2.43 2dlzA14 SER 100 H -0.12 0.10 -0.43 -0.55 8.46 7.46 2dlzA14 SER 100 HA -0.28 0.13 0.60 -0.75 4.49 4.18 2dlzA14 SER 100 HB2 -0.64 0.06 0.06 -0.04 3.95 3.39 2dlzA14 SER 100 HB3 -1.03 -0.03 -0.04 -0.04 3.93 2.80 2dlzA14 PHE 101 H -0.18 0.48 -0.05 -0.55 8.34 8.04 2dlzA14 PHE 101 HA -0.01 0.13 0.95 -0.75 4.62 4.94 2dlzA14 PHE 101 HB2 -0.06 0.06 0.18 -0.04 3.15 3.30 2dlzA14 PHE 101 HB3 -0.02 -0.08 0.05 -0.04 3.06 2.98 2dlzA14 PHE 101 HD2 -0.05 0.05 -0.01 -0.04 7.28 7.23 2dlzA14 PHE 101 HE2 -0.03 -0.01 -0.04 -0.04 7.38 7.26 2dlzA14 PHE 101 HZ 0.01 -0.09 -0.06 -0.04 7.32 7.14 2dlzA14 LYS 102 H 0.06 0.20 0.01 -0.55 8.42 8.14 2dlzA14 LYS 102 HA 0.02 0.11 0.33 -0.75 4.32 4.03 2dlzA14 LYS 102 HB2 0.03 -0.00 -0.04 -0.04 1.87 1.82 2dlzA14 LYS 102 HB3 0.02 0.08 0.08 -0.04 1.79 1.93 2dlzA14 LYS 102 HG2 0.06 -0.00 0.13 -0.04 1.46 1.61 2dlzA14 LYS 102 HG3 0.06 -0.06 0.03 -0.04 1.46 1.44 2dlzA14 LYS 102 HD2 0.03 0.01 -0.00 -0.04 1.69 1.68 2dlzA14 LYS 102 HD3 0.03 0.05 0.03 -0.04 1.68 1.75 2dlzA14 LYS 102 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 2dlzA14 LYS 102 HE3 0.05 -0.03 0.03 -0.04 2.99 3.00 2dlzA14 GLN 103 H 0.09 0.05 -0.21 -0.55 8.47 7.85 2dlzA14 GLN 103 HA 0.08 0.04 0.30 -0.75 4.36 4.03 2dlzA14 GLN 103 HB2 0.07 -0.04 0.00 -0.04 2.15 2.14 2dlzA14 GLN 103 HB3 0.07 0.03 -0.04 -0.04 2.02 2.04 2dlzA14 GLN 103 HG2 0.05 -0.04 0.03 -0.04 2.40 2.40 2dlzA14 GLN 103 HG3 0.04 0.00 0.01 -0.04 2.39 2.41 2dlzA14 GLN 103 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 2dlzA14 GLN 103 HE22 0.04 0.01 -0.01 -0.04 7.69 7.68 2dlzA14 LEU 104 H 0.10 0.22 -0.64 -0.55 8.37 7.51 2dlzA14 LEU 104 HA 0.01 0.07 0.69 -0.75 4.35 4.36 2dlzA14 LEU 104 HB2 0.04 -0.10 -0.01 -0.04 1.64 1.53 2dlzA14 LEU 104 HB3 0.07 0.08 0.07 -0.04 1.64 1.82 2dlzA14 LEU 104 HG -0.19 -0.00 -0.18 -0.04 1.64 1.23 2dlzA14 LEU 104 HD13 0.02 -0.01 -0.10 -0.04 0.93 0.80 2dlzA14 LEU 104 HD23 -0.03 -0.02 -0.11 -0.04 0.89 0.69 2dlzA14 ASP 105 H -0.54 0.24 0.04 -0.55 8.40 7.59 2dlzA14 ASP 105 HA -0.21 0.01 0.90 -0.75 4.63 4.57 2dlzA14 ASP 105 HB2 -0.04 0.15 -0.09 -0.04 2.71 2.69 2dlzA14 ASP 105 HB3 -0.00 0.01 0.15 -0.04 2.70 2.82 2dlzA14 THR 106 H -0.29 0.02 0.15 -0.55 8.28 7.61 2dlzA14 THR 106 HA -0.21 0.11 0.45 -0.75 4.39 3.99 2dlzA14 THR 106 HB -0.87 0.16 -0.15 -0.04 4.32 3.42 2dlzA14 THR 106 HG23 -0.29 -0.02 -0.34 -0.04 1.22 0.53 2dlzA14 THR 107 H -0.10 0.24 0.09 -0.55 8.28 7.96 2dlzA14 THR 107 HA -0.16 0.21 0.79 -0.75 4.39 4.48 2dlzA14 THR 107 HB -0.17 0.26 -0.37 -0.04 4.32 4.00 2dlzA14 THR 107 HG23 -0.09 0.01 -0.75 -0.04 1.22 0.35 2dlzA14 LEU 108 H -0.30 0.19 -0.12 -0.55 8.37 7.59 2dlzA14 LEU 108 HA -0.42 -0.04 0.24 -0.75 4.35 3.38 2dlzA14 LEU 108 HB2 -0.83 0.03 0.06 -0.04 1.64 0.86 2dlzA14 LEU 108 HB3 -2.81 -0.02 -0.10 -0.04 1.64 -1.32 2dlzA14 LEU 108 HG -0.40 0.03 -0.25 -0.04 1.64 0.98 2dlzA14 LEU 108 HD13 -0.65 0.00 -0.07 -0.04 0.93 0.17 2dlzA14 LEU 108 HD23 -0.28 -0.03 -0.14 -0.04 0.89 0.40 2dlzA14 LYS 109 H -0.01 0.23 0.31 -0.55 8.42 8.40 2dlzA14 LYS 109 HA -0.26 0.17 0.89 -0.75 4.32 4.37 2dlzA14 LYS 109 HB2 -0.02 0.09 0.38 -0.04 1.87 2.28 2dlzA14 LYS 109 HB3 -0.94 -0.08 0.09 -0.04 1.79 0.82 2dlzA14 LYS 109 HG2 -0.23 -0.01 0.06 -0.04 1.46 1.23 2dlzA14 LYS 109 HG3 -0.11 0.20 0.04 -0.04 1.46 1.55 2dlzA14 LYS 109 HD2 0.11 -0.07 0.07 -0.04 1.69 1.76 2dlzA14 LYS 109 HD3 -0.02 -0.04 0.03 -0.04 1.68 1.60 2dlzA14 LYS 109 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 2dlzA14 LYS 109 HE3 0.01 0.00 0.05 -0.04 2.99 3.01 2dlzA14 TYR 110 H 0.22 0.43 0.26 -0.55 8.29 8.65 2dlzA14 TYR 110 HA 0.15 0.22 0.97 -0.75 4.56 5.15 2dlzA14 TYR 110 HB2 0.01 -0.04 0.03 -0.04 3.06 3.03 2dlzA14 TYR 110 HB3 0.03 0.05 0.10 -0.04 2.98 3.12 2dlzA14 TYR 110 HD2 0.06 0.00 -0.08 -0.04 7.15 7.09 2dlzA14 TYR 110 HE2 0.04 -0.02 -0.01 -0.04 6.85 6.82 2dlzA14 PRO 111 HA -0.56 0.09 0.44 -0.51 4.44 3.90 2dlzA14 PRO 111 HB2 0.15 0.16 0.01 -0.04 2.28 2.55 2dlzA14 PRO 111 HB3 0.17 -0.10 0.03 -0.04 2.02 2.07 2dlzA14 PRO 111 HG2 0.09 0.13 0.00 -0.04 2.03 2.20 2dlzA14 PRO 111 HG3 0.15 -0.00 0.05 -0.04 2.03 2.19 2dlzA14 PRO 111 HD2 0.21 0.07 0.22 -0.04 3.68 4.15 2dlzA14 PRO 111 HD3 0.21 0.16 0.20 -0.04 3.65 4.18 2dlzA14 TYR 112 H 0.27 0.02 0.18 -0.55 8.29 8.21 2dlzA14 TYR 112 HA -0.25 0.15 0.65 -0.75 4.56 4.36 2dlzA14 TYR 112 HB2 -0.00 -0.06 0.01 -0.04 3.06 2.98 2dlzA14 TYR 112 HB3 -0.05 0.06 0.06 -0.04 2.98 3.00 2dlzA14 TYR 112 HD2 0.01 -0.05 -0.05 -0.04 7.15 7.02 2dlzA14 TYR 112 HE2 0.00 0.10 -0.06 -0.04 6.85 6.86 2dlzA14 SER 113 H -0.08 0.13 0.05 -0.55 8.46 8.00 2dlzA14 SER 113 HA -0.24 0.19 0.88 -0.75 4.49 4.56 2dlzA14 SER 113 HB2 0.19 0.03 0.02 -0.04 3.95 4.14 2dlzA14 SER 113 HB3 0.11 -0.03 0.17 -0.04 3.93 4.14 2dlzA14 GLY 114 H -0.49 0.22 0.08 -0.55 8.43 7.70 2dlzA14 GLY 114 HA2 -0.29 0.17 0.86 -0.51 4.01 4.23 2dlzA14 GLY 114 HA3 -0.21 0.15 0.31 -0.51 4.01 3.74 2dlzA14 PRO 115 HA -0.01 0.00 0.47 -0.51 4.44 4.39 2dlzA14 PRO 115 HB2 0.02 0.03 -0.02 -0.04 2.28 2.27 2dlzA14 PRO 115 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2dlzA14 PRO 115 HG2 0.07 0.07 0.10 -0.04 2.03 2.22 2dlzA14 PRO 115 HG3 0.07 0.05 0.09 -0.04 2.03 2.20 2dlzA14 PRO 115 HD2 0.12 0.18 0.22 -0.04 3.68 4.17 2dlzA14 PRO 115 HD3 0.07 0.13 0.20 -0.04 3.65 4.01 2dlzA14 SER 116 H -0.01 0.12 0.18 -0.55 8.46 8.21 2dlzA14 SER 116 HA -0.01 -0.03 0.35 -0.75 4.49 4.06 2dlzA14 SER 116 HB2 0.00 -0.01 0.19 -0.04 3.95 4.09 2dlzA14 SER 116 HB3 0.00 -0.04 0.01 -0.04 3.93 3.86 2dlzA14 SER 117 H -0.03 0.18 -0.53 -0.55 8.46 7.53 2dlzA14 SER 117 HA 0.00 0.20 0.56 -0.75 4.49 4.50 2dlzA14 SER 117 HB2 -0.07 -0.01 -0.21 -0.04 3.95 3.63 2dlzA14 SER 117 HB3 -0.06 -0.03 0.10 -0.04 3.93 3.90 2dlzA14 GLY 118 H -0.00 0.09 -0.92 -0.55 8.43 7.05 2dlzA14 GLY 118 HA2 0.01 0.27 0.72 -0.51 4.01 4.50 2dlzA14 GLY 118 HA3 -0.00 -0.00 0.07 -0.51 4.01 3.57