============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 8 1.000 10.945 -16.707 -2.364 -99.200 -91.000 TYR 22 0.840 2.356 -4.970 2.460 -99.200 -91.000 TYR 28 0.840 -0.418 -24.190 -5.881 -99.200 -91.000 PHE 35 1.000 -0.290 -11.118 -2.245 -99.200 -91.000 TYR 39 0.840 0.732 0.046 5.726 -99.200 -91.000 HIS 62 0.900 -2.781 -27.084 6.568 -99.200 -91.000 HIS 72 0.900 18.691 -9.629 15.428 -99.200 -91.000 TYR 73 0.840 10.391 -6.966 15.823 -99.200 -91.000 TRP 81 1.040 13.114 -11.677 21.644 -99.200 -91.000 TRP6 81 1.020 13.322 -9.920 20.062 -99.200 -91.000 HIS 83 0.900 9.009 -20.144 21.479 -99.200 -91.000 TRP 85 1.040 7.258 -10.925 23.573 -99.200 -91.000 TRP6 85 1.020 7.604 -10.653 21.243 -99.200 -91.000 TRP 90 1.040 0.436 -12.300 23.479 -99.200 -91.000 TRP6 90 1.020 1.860 -12.081 21.601 -99.200 -91.000 TRP 104 1.040 5.510 -9.493 17.179 -99.200 -91.000 TRP6 104 1.020 6.742 -11.172 16.058 -99.200 -91.000 HIS 114 0.900 -1.775 -21.437 5.547 -99.200 -91.000 TRP 118 1.040 9.005 -18.941 10.332 -99.200 -91.000 TRP6 118 1.020 8.483 -16.834 9.389 -99.200 -91.000 TRP 120 1.040 14.906 -17.881 10.555 -99.200 -91.000 TRP6 120 1.020 13.008 -16.475 10.680 -99.200 -91.000 HIS 124 0.900 16.726 -9.098 0.880 -99.200 -91.000 HIS 127 0.900 19.353 -15.568 -0.359 -99.200 -91.000 TYR 151 0.840 4.202 4.255 14.377 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z1iA1 MET 1 HA 0.02 -0.11 0.22 -0.75 4.52 3.90 2z1iA1 MET 1 HB2 0.02 -0.04 0.03 -0.04 2.15 2.12 2z1iA1 MET 1 HB3 0.02 0.08 -0.07 -0.04 2.03 2.03 2z1iA1 MET 1 HG2 0.01 -0.01 0.04 -0.04 2.63 2.63 2z1iA1 MET 1 HG3 0.01 -0.02 0.04 -0.04 2.56 2.55 2z1iA1 MET 1 HE3 0.00 -0.01 0.01 -0.04 2.10 2.07 2z1iA1 LEU 2 H 0.03 0.04 0.08 -0.55 8.37 7.97 2z1iA1 LEU 2 HA 0.04 0.12 0.62 -0.75 4.35 4.37 2z1iA1 LEU 2 HB2 0.02 -0.05 0.07 -0.04 1.64 1.64 2z1iA1 LEU 2 HB3 0.01 0.08 0.07 -0.04 1.64 1.75 2z1iA1 LEU 2 HG 0.06 -0.03 -0.02 -0.04 1.64 1.61 2z1iA1 LEU 2 HD13 0.16 -0.00 -0.05 -0.04 0.93 1.00 2z1iA1 LEU 2 HD23 0.13 0.03 0.02 -0.04 0.89 1.03 2z1iA1 LYS 3 H 0.01 0.16 0.19 -0.55 8.42 8.22 2z1iA1 LYS 3 HA 0.13 0.03 0.44 -0.75 4.32 4.16 2z1iA1 LYS 3 HB2 -0.10 0.05 0.12 -0.04 1.87 1.90 2z1iA1 LYS 3 HB3 -0.21 0.00 -0.06 -0.04 1.79 1.48 2z1iA1 LYS 3 HG2 0.09 0.00 0.04 -0.04 1.46 1.56 2z1iA1 LYS 3 HG3 -0.01 0.02 0.08 -0.04 1.46 1.51 2z1iA1 LYS 3 HD2 -0.20 0.02 -0.06 -0.04 1.69 1.41 2z1iA1 LYS 3 HD3 -0.70 -0.02 -0.05 -0.04 1.68 0.88 2z1iA1 LYS 3 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.98 2z1iA1 LYS 3 HE3 -0.03 0.02 -0.01 -0.04 2.99 2.93 2z1iA1 ARG 4 H 0.18 0.13 0.24 -0.55 8.46 8.45 2z1iA1 ARG 4 HA -0.02 0.28 1.03 -0.75 4.34 4.87 2z1iA1 ARG 4 HB2 0.01 0.00 0.07 -0.04 1.90 1.94 2z1iA1 ARG 4 HB3 0.05 -0.09 0.21 -0.04 1.80 1.93 2z1iA1 ARG 4 HG2 -0.01 -0.06 -0.02 -0.04 1.67 1.54 2z1iA1 ARG 4 HG3 -0.00 -0.04 -0.24 -0.04 1.67 1.34 2z1iA1 ARG 4 HD2 -0.06 0.01 -0.08 -0.04 3.22 3.04 2z1iA1 ARG 4 HD3 -0.05 0.14 0.13 -0.04 3.22 3.40 2z1iA1 VAL 5 H -0.08 0.77 0.38 -0.55 8.24 8.77 2z1iA1 VAL 5 HA 0.07 0.25 1.14 -0.75 4.13 4.84 2z1iA1 VAL 5 HB -0.16 -0.01 -0.03 -0.04 2.12 1.88 2z1iA1 VAL 5 HG13 -0.07 0.00 -0.22 -0.04 0.97 0.64 2z1iA1 VAL 5 HG23 -0.13 -0.02 -0.26 -0.04 0.95 0.50 2z1iA1 GLU 6 H 0.00 0.68 0.42 -0.55 8.60 9.16 2z1iA1 GLU 6 HA -0.22 0.18 1.12 -0.75 4.29 4.61 2z1iA1 GLU 6 HB2 0.05 -0.07 0.19 -0.04 2.09 2.22 2z1iA1 GLU 6 HB3 -0.30 0.01 0.06 -0.04 1.99 1.71 2z1iA1 GLU 6 HG2 -0.08 0.04 0.00 -0.04 2.34 2.26 2z1iA1 GLU 6 HG3 -0.01 -0.00 -0.11 -0.04 2.34 2.18 2z1iA1 ILE 7 H -0.42 0.71 0.36 -0.55 8.25 8.34 2z1iA1 ILE 7 HA -0.08 0.39 1.17 -0.75 4.18 4.90 2z1iA1 ILE 7 HB -0.28 -0.07 -0.01 -0.04 1.89 1.49 2z1iA1 ILE 7 HG12 -0.09 0.06 -0.08 -0.04 1.49 1.34 2z1iA1 ILE 7 HG13 -0.18 -0.08 -0.57 -0.04 1.21 0.34 2z1iA1 ILE 7 HG23 -0.11 -0.02 -0.21 -0.04 0.93 0.55 2z1iA1 ILE 7 HD13 -0.23 0.00 -0.26 -0.04 0.88 0.35 2z1iA1 PHE 8 H 0.17 0.60 0.41 -0.55 8.34 8.97 2z1iA1 PHE 8 HA 0.00 0.27 1.05 -0.75 4.62 5.19 2z1iA1 PHE 8 HB2 0.02 -0.04 0.08 -0.04 3.15 3.17 2z1iA1 PHE 8 HB3 -0.00 -0.02 -0.03 -0.04 3.06 2.96 2z1iA1 PHE 8 HD2 0.01 0.07 -0.04 -0.04 7.28 7.29 2z1iA1 PHE 8 HE2 0.02 0.03 -0.07 -0.04 7.38 7.31 2z1iA1 PHE 8 HZ 0.00 0.03 -0.05 -0.04 7.32 7.27 2z1iA1 THR 9 H 0.16 0.47 0.39 -0.55 8.28 8.75 2z1iA1 THR 9 HA 0.14 0.36 1.16 -0.75 4.39 5.30 2z1iA1 THR 9 HB 0.12 -0.06 0.03 -0.04 4.32 4.36 2z1iA1 THR 9 HG23 0.04 0.01 -0.42 -0.04 1.22 0.81 2z1iA1 ASP 10 H 0.16 0.47 0.38 -0.55 8.40 8.86 2z1iA1 ASP 10 HA 0.18 -0.02 0.48 -0.75 4.63 4.52 2z1iA1 ASP 10 HB2 0.15 0.15 -0.04 -0.04 2.71 2.92 2z1iA1 ASP 10 HB3 0.14 0.00 -0.31 -0.04 2.70 2.49 2z1iA1 GLY 11 H 0.13 0.28 0.27 -0.55 8.43 8.56 2z1iA1 GLY 11 HA2 0.13 0.27 0.88 -0.51 4.01 4.79 2z1iA1 GLY 11 HA3 0.11 -0.07 0.05 -0.51 4.01 3.59 2z1iA1 SER 12 H 0.07 0.62 0.37 -0.55 8.46 8.97 2z1iA1 SER 12 HA 0.03 -0.04 0.49 -0.75 4.49 4.22 2z1iA1 SER 12 HB2 0.03 0.03 0.17 -0.04 3.95 4.14 2z1iA1 SER 12 HB3 0.05 0.11 -0.06 -0.04 3.93 3.99 2z1iA1 CYS 13 H 0.00 0.18 0.21 -0.55 8.50 8.35 2z1iA1 CYS 13 HA 0.00 0.22 1.00 -0.75 4.58 5.06 2z1iA1 CYS 13 HB2 -0.03 -0.15 -0.02 -0.04 2.97 2.72 2z1iA1 CYS 13 HB3 -0.03 0.26 -0.27 -0.04 2.97 2.89 2z1iA1 LEU 14 H 0.00 0.82 0.15 -0.55 8.37 8.80 2z1iA1 LEU 14 HA 0.00 -0.01 0.70 -0.75 4.35 4.29 2z1iA1 LEU 14 HB2 0.00 0.05 0.27 -0.04 1.64 1.92 2z1iA1 LEU 14 HB3 0.00 -0.04 0.08 -0.04 1.64 1.65 2z1iA1 LEU 14 HG 0.01 0.00 -0.04 -0.04 1.64 1.57 2z1iA1 LEU 14 HD13 0.01 -0.04 -0.21 -0.04 0.93 0.65 2z1iA1 LEU 14 HD23 0.01 0.02 -0.23 -0.04 0.89 0.65 2z1iA1 GLY 15 H 0.00 0.09 0.06 -0.55 8.43 8.04 2z1iA1 GLY 15 HA2 0.00 -0.03 0.31 -0.51 4.01 3.78 2z1iA1 GLY 15 HA3 -0.00 0.20 0.63 -0.51 4.01 4.33 2z1iA1 ASN 16 H -0.00 0.21 0.04 -0.55 8.53 8.24 2z1iA1 ASN 16 HA -0.03 -0.02 0.44 -0.75 4.76 4.40 2z1iA1 ASN 16 HB2 -0.01 0.04 -0.27 -0.04 2.88 2.59 2z1iA1 ASN 16 HB3 -0.01 0.03 0.10 -0.04 2.79 2.87 2z1iA1 ASN 16 HD21 -0.04 -0.19 0.07 -0.04 7.03 6.82 2z1iA1 ASN 16 HD22 -0.02 0.11 0.02 -0.04 7.74 7.81 2z1iA1 PRO 17 HA -0.08 -0.01 0.45 -0.51 4.44 4.29 2z1iA1 PRO 17 HB2 0.03 0.06 -0.02 -0.04 2.28 2.31 2z1iA1 PRO 17 HB3 -0.14 0.07 0.09 -0.04 2.02 2.00 2z1iA1 PRO 17 HG2 0.13 0.06 0.07 -0.04 2.03 2.25 2z1iA1 PRO 17 HG3 0.06 -0.07 0.05 -0.04 2.03 2.03 2z1iA1 PRO 17 HD2 0.03 0.10 0.24 -0.04 3.68 4.01 2z1iA1 PRO 17 HD3 0.03 0.14 0.46 -0.04 3.65 4.23 2z1iA1 GLY 18 H -0.10 0.42 0.26 -0.55 8.43 8.46 2z1iA1 GLY 18 HA2 -0.00 0.03 0.34 -0.51 4.01 3.87 2z1iA1 GLY 18 HA3 -0.01 0.36 0.46 -0.51 4.01 4.31 2z1iA1 PRO 19 HA 0.03 0.23 0.45 -0.51 4.44 4.63 2z1iA1 PRO 19 HB2 0.01 -0.06 0.17 -0.04 2.28 2.35 2z1iA1 PRO 19 HB3 0.02 0.17 0.25 -0.04 2.02 2.41 2z1iA1 PRO 19 HG2 0.01 0.01 0.19 -0.04 2.03 2.19 2z1iA1 PRO 19 HG3 0.01 0.11 0.25 -0.04 2.03 2.36 2z1iA1 PRO 19 HD2 0.00 0.23 0.36 -0.04 3.68 4.23 2z1iA1 PRO 19 HD3 0.01 0.05 0.32 -0.04 3.65 3.99 2z1iA1 GLY 20 H 0.07 0.45 0.36 -0.55 8.43 8.77 2z1iA1 GLY 20 HA2 0.03 0.19 0.99 -0.51 4.01 4.70 2z1iA1 GLY 20 HA3 0.02 -0.11 0.34 -0.51 4.01 3.76 2z1iA1 GLY 21 H 0.06 0.59 0.43 -0.55 8.43 8.97 2z1iA1 GLY 21 HA2 0.12 0.18 0.83 -0.51 4.01 4.62 2z1iA1 GLY 21 HA3 0.00 0.13 0.43 -0.51 4.01 4.05 2z1iA1 TYR 22 H -0.34 0.43 0.41 -0.55 8.29 8.24 2z1iA1 TYR 22 HA 0.08 0.18 1.14 -0.75 4.56 5.20 2z1iA1 TYR 22 HB2 0.07 0.01 0.13 -0.04 3.06 3.23 2z1iA1 TYR 22 HB3 0.08 -0.06 -0.00 -0.04 2.98 2.95 2z1iA1 TYR 22 HD2 0.19 0.00 -0.31 -0.04 7.15 6.99 2z1iA1 TYR 22 HE2 0.22 -0.01 -0.25 -0.04 6.85 6.78 2z1iA1 GLY 23 H 0.23 0.71 0.43 -0.55 8.43 9.25 2z1iA1 GLY 23 HA2 0.15 0.33 1.01 -0.51 4.01 5.00 2z1iA1 GLY 23 HA3 0.11 0.06 0.42 -0.51 4.01 4.08 2z1iA1 ALA 24 H 0.26 0.66 0.40 -0.55 8.40 9.17 2z1iA1 ALA 24 HA 0.18 0.25 0.99 -0.75 4.34 5.01 2z1iA1 ALA 24 HB3 0.15 -0.02 0.02 -0.04 1.41 1.52 2z1iA1 ILE 25 H 0.21 0.52 0.38 -0.55 8.25 8.81 2z1iA1 ILE 25 HA 0.19 0.36 1.09 -0.75 4.18 5.06 2z1iA1 ILE 25 HB 0.21 -0.10 0.11 -0.04 1.89 2.06 2z1iA1 ILE 25 HG12 0.05 0.08 -0.08 -0.04 1.49 1.50 2z1iA1 ILE 25 HG13 0.09 -0.08 -0.42 -0.04 1.21 0.76 2z1iA1 ILE 25 HG23 0.11 -0.00 -0.22 -0.04 0.93 0.78 2z1iA1 ILE 25 HD13 -0.04 0.00 -0.08 -0.04 0.88 0.73 2z1iA1 LEU 26 H 0.20 0.74 0.36 -0.55 8.37 9.12 2z1iA1 LEU 26 HA 0.10 0.28 1.10 -0.75 4.35 5.07 2z1iA1 LEU 26 HB2 0.29 -0.02 -0.03 -0.04 1.64 1.84 2z1iA1 LEU 26 HB3 0.24 -0.07 0.16 -0.04 1.64 1.93 2z1iA1 LEU 26 HG -0.00 0.01 -0.06 -0.04 1.64 1.55 2z1iA1 LEU 26 HD13 0.05 0.01 -0.11 -0.04 0.93 0.84 2z1iA1 LEU 26 HD23 0.06 0.00 -0.30 -0.04 0.89 0.61 2z1iA1 ARG 27 H 0.10 0.77 0.38 -0.55 8.46 9.16 2z1iA1 ARG 27 HA 0.10 0.53 1.22 -0.75 4.34 5.44 2z1iA1 ARG 27 HB2 0.15 -0.04 -0.11 -0.04 1.90 1.86 2z1iA1 ARG 27 HB3 0.16 -0.06 0.14 -0.04 1.80 1.99 2z1iA1 ARG 27 HG2 0.06 -0.12 -0.35 -0.04 1.67 1.21 2z1iA1 ARG 27 HG3 0.05 0.15 -0.30 -0.04 1.67 1.53 2z1iA1 ARG 27 HD2 0.14 -0.03 -0.06 -0.04 3.22 3.23 2z1iA1 ARG 27 HD3 0.05 -0.04 -0.08 -0.04 3.22 3.11 2z1iA1 TYR 28 H 0.12 0.68 0.18 -0.55 8.29 8.72 2z1iA1 TYR 28 HA -0.01 0.16 0.85 -0.75 4.56 4.82 2z1iA1 TYR 28 HB2 -0.01 0.04 -0.11 -0.04 3.06 2.93 2z1iA1 TYR 28 HB3 0.00 0.01 0.04 -0.04 2.98 2.99 2z1iA1 TYR 28 HD2 -0.01 0.16 0.02 -0.04 7.15 7.28 2z1iA1 TYR 28 HE2 -0.01 -0.05 0.01 -0.04 6.85 6.76 2z1iA1 ARG 29 H -0.28 0.23 0.17 -0.55 8.46 8.03 2z1iA1 ARG 29 HA -0.24 0.05 0.37 -0.75 4.34 3.76 2z1iA1 ARG 29 HB2 -0.50 0.14 -0.06 -0.04 1.90 1.44 2z1iA1 ARG 29 HB3 -0.25 0.01 0.28 -0.04 1.80 1.80 2z1iA1 ARG 29 HG2 -0.36 0.02 0.09 -0.04 1.67 1.37 2z1iA1 ARG 29 HG3 -1.28 -0.02 -0.00 -0.04 1.67 0.32 2z1iA1 ARG 29 HD2 -0.40 0.01 -0.02 -0.04 3.22 2.77 2z1iA1 ARG 29 HD3 -0.20 -0.00 0.04 -0.04 3.22 3.01 2z1iA1 GLY 30 H -0.06 0.06 -0.26 -0.55 8.43 7.62 2z1iA1 GLY 30 HA2 -0.02 -0.03 0.28 -0.51 4.01 3.73 2z1iA1 GLY 30 HA3 -0.04 0.13 0.48 -0.51 4.01 4.07 2z1iA1 ARG 31 H -0.04 0.43 -0.60 -0.55 8.46 7.70 2z1iA1 ARG 31 HA 0.00 0.02 0.47 -0.75 4.34 4.08 2z1iA1 ARG 31 HB2 0.06 0.05 0.11 -0.04 1.90 2.07 2z1iA1 ARG 31 HB3 0.03 -0.02 0.02 -0.04 1.80 1.78 2z1iA1 ARG 31 HG2 -0.00 -0.04 0.05 -0.04 1.67 1.63 2z1iA1 ARG 31 HG3 -0.03 0.09 0.08 -0.04 1.67 1.78 2z1iA1 ARG 31 HD2 0.07 0.02 0.05 -0.04 3.22 3.32 2z1iA1 ARG 31 HD3 0.03 -0.04 0.02 -0.04 3.22 3.19 2z1iA1 GLU 32 H 0.01 0.16 0.20 -0.55 8.60 8.43 2z1iA1 GLU 32 HA 0.06 0.37 1.11 -0.75 4.29 5.08 2z1iA1 GLU 32 HB2 0.00 -0.04 0.13 -0.04 2.09 2.14 2z1iA1 GLU 32 HB3 0.02 -0.03 -0.08 -0.04 1.99 1.87 2z1iA1 GLU 32 HG2 0.05 -0.01 -0.18 -0.04 2.34 2.16 2z1iA1 GLU 32 HG3 0.02 0.18 -0.25 -0.04 2.34 2.24 2z1iA1 LYS 33 H 0.06 0.80 0.39 -0.55 8.42 9.11 2z1iA1 LYS 33 HA -0.10 0.11 0.88 -0.75 4.32 4.46 2z1iA1 LYS 33 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 2z1iA1 LYS 33 HB3 0.04 -0.05 0.09 -0.04 1.79 1.83 2z1iA1 LYS 33 HG2 -0.51 0.07 -0.02 -0.04 1.46 0.96 2z1iA1 LYS 33 HG3 -0.15 -0.01 0.08 -0.04 1.46 1.34 2z1iA1 LYS 33 HD2 0.13 0.02 -0.04 -0.04 1.69 1.76 2z1iA1 LYS 33 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.61 2z1iA1 LYS 33 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 2z1iA1 LYS 33 HE3 0.05 -0.01 -0.06 -0.04 2.99 2.93 2z1iA1 THR 34 H -0.22 0.18 0.22 -0.55 8.28 7.91 2z1iA1 THR 34 HA 0.00 0.29 1.14 -0.75 4.39 5.06 2z1iA1 THR 34 HB -0.09 -0.01 0.11 -0.04 4.32 4.28 2z1iA1 THR 34 HG23 -0.00 -0.00 -0.12 -0.04 1.22 1.05 2z1iA1 PHE 35 H 0.22 0.61 0.40 -0.55 8.34 9.01 2z1iA1 PHE 35 HA 0.08 0.16 0.85 -0.75 4.62 4.95 2z1iA1 PHE 35 HB2 0.16 -0.07 0.03 -0.04 3.15 3.23 2z1iA1 PHE 35 HB3 0.24 -0.02 -0.07 -0.04 3.06 3.16 2z1iA1 PHE 35 HD2 0.07 0.01 -0.18 -0.04 7.28 7.14 2z1iA1 PHE 35 HE2 0.02 -0.01 -0.11 -0.04 7.38 7.24 2z1iA1 PHE 35 HZ 0.01 0.03 -0.08 -0.04 7.32 7.24 2z1iA1 SER 36 H 0.14 0.32 0.18 -0.55 8.46 8.56 2z1iA1 SER 36 HA -0.26 0.26 0.66 -0.75 4.49 4.39 2z1iA1 SER 36 HB2 0.00 0.03 -0.17 -0.04 3.95 3.77 2z1iA1 SER 36 HB3 -0.05 -0.03 -0.07 -0.04 3.93 3.74 2z1iA1 ALA 37 H -0.79 0.35 0.32 -0.55 8.40 7.73 2z1iA1 ALA 37 HA -0.22 0.13 0.52 -0.75 4.34 4.02 2z1iA1 ALA 37 HB3 -0.20 0.03 -0.01 -0.04 1.41 1.18 2z1iA1 GLY 38 H -0.21 0.22 0.22 -0.55 8.43 8.11 2z1iA1 GLY 38 HA2 -0.01 0.24 1.13 -0.51 4.01 4.86 2z1iA1 GLY 38 HA3 -0.08 0.31 0.07 -0.51 4.01 3.81 2z1iA1 TYR 39 H 0.22 0.76 0.34 -0.55 8.29 9.05 2z1iA1 TYR 39 HA 0.01 0.23 0.95 -0.75 4.56 5.00 2z1iA1 TYR 39 HB2 -0.00 -0.04 -0.08 -0.04 3.06 2.90 2z1iA1 TYR 39 HB3 0.01 -0.11 -0.11 -0.04 2.98 2.73 2z1iA1 TYR 39 HD2 0.04 -0.01 -0.46 -0.04 7.15 6.68 2z1iA1 TYR 39 HE2 0.23 0.05 -0.19 -0.04 6.85 6.90 2z1iA1 GLU 40 H 0.10 0.57 0.32 -0.55 8.60 9.04 2z1iA1 GLU 40 HA 0.04 0.13 0.43 -0.75 4.29 4.14 2z1iA1 GLU 40 HB2 0.04 0.08 0.09 -0.04 2.09 2.26 2z1iA1 GLU 40 HB3 0.07 -0.12 0.18 -0.04 1.99 2.08 2z1iA1 GLU 40 HG2 0.05 -0.01 -0.23 -0.04 2.34 2.11 2z1iA1 GLU 40 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 2z1iA1 ARG 41 H 0.10 0.03 -0.10 -0.55 8.46 7.94 2z1iA1 ARG 41 HA -0.00 0.22 0.39 -0.75 4.34 4.19 2z1iA1 ARG 41 HB2 0.07 0.12 -0.28 -0.04 1.90 1.76 2z1iA1 ARG 41 HB3 0.14 -0.07 0.01 -0.04 1.80 1.83 2z1iA1 ARG 41 HG2 0.11 -0.05 -0.19 -0.04 1.67 1.50 2z1iA1 ARG 41 HG3 0.03 0.02 -0.02 -0.04 1.67 1.66 2z1iA1 ARG 41 HD2 0.08 0.04 -0.06 -0.04 3.22 3.25 2z1iA1 ARG 41 HD3 0.18 -0.03 -0.06 -0.04 3.22 3.27 2z1iA1 THR 42 H -0.17 0.65 0.19 -0.55 8.28 8.40 2z1iA1 THR 42 HA -0.91 0.10 0.56 -0.75 4.39 3.39 2z1iA1 THR 42 HB -0.21 0.04 -0.20 -0.04 4.32 3.91 2z1iA1 THR 42 HG23 -0.11 0.04 -0.19 -0.04 1.22 0.93 2z1iA1 THR 43 H -0.31 0.12 0.17 -0.55 8.28 7.71 2z1iA1 THR 43 HA -0.18 0.30 1.00 -0.75 4.39 4.76 2z1iA1 THR 43 HB -0.11 -0.03 0.12 -0.04 4.32 4.26 2z1iA1 THR 43 HG23 -0.23 0.05 -0.13 -0.04 1.22 0.87 2z1iA1 ASN 44 H -0.08 0.26 0.14 -0.55 8.53 8.30 2z1iA1 ASN 44 HA -0.03 0.11 0.28 -0.75 4.76 4.36 2z1iA1 ASN 44 HB2 -0.02 0.13 0.14 -0.04 2.88 3.10 2z1iA1 ASN 44 HB3 -0.04 -0.06 0.16 -0.04 2.79 2.81 2z1iA1 ASN 44 HD21 0.04 0.02 -0.04 -0.04 7.03 7.01 2z1iA1 ASN 44 HD22 -0.00 -0.08 -0.16 -0.04 7.74 7.45 2z1iA1 ASN 45 H -0.13 0.14 -0.08 -0.55 8.53 7.92 2z1iA1 ASN 45 HA -0.05 0.06 0.37 -0.75 4.76 4.38 2z1iA1 ASN 45 HB2 -0.36 0.01 0.02 -0.04 2.88 2.51 2z1iA1 ASN 45 HB3 -0.88 0.06 -0.07 -0.04 2.79 1.87 2z1iA1 ASN 45 HD21 -0.19 0.04 0.00 -0.04 7.03 6.84 2z1iA1 ASN 45 HD22 -0.74 0.07 -0.02 -0.04 7.74 7.01 2z1iA1 ARG 46 H -0.12 0.09 -0.34 -0.55 8.46 7.53 2z1iA1 ARG 46 HA -0.10 0.09 0.41 -0.75 4.34 3.98 2z1iA1 ARG 46 HB2 -0.16 -0.03 0.11 -0.04 1.90 1.78 2z1iA1 ARG 46 HB3 -0.15 0.05 -0.02 -0.04 1.80 1.64 2z1iA1 ARG 46 HG2 -0.05 0.02 -0.01 -0.04 1.67 1.59 2z1iA1 ARG 46 HG3 -0.06 -0.05 -0.03 -0.04 1.67 1.49 2z1iA1 ARG 46 HD2 0.12 0.08 -0.04 -0.04 3.22 3.33 2z1iA1 ARG 46 HD3 -0.11 -0.05 0.02 -0.04 3.22 3.03 2z1iA1 MET 47 H -0.07 0.43 -0.24 -0.55 8.47 8.04 2z1iA1 MET 47 HA -0.00 0.04 0.36 -0.75 4.52 4.16 2z1iA1 MET 47 HB2 0.02 0.11 0.09 -0.04 2.15 2.32 2z1iA1 MET 47 HB3 0.10 0.12 0.08 -0.04 2.03 2.30 2z1iA1 MET 47 HG2 -0.06 0.05 -0.05 -0.04 2.63 2.53 2z1iA1 MET 47 HG3 0.04 0.09 0.06 -0.04 2.56 2.70 2z1iA1 MET 47 HE3 -0.42 -0.03 -0.22 -0.04 2.10 1.39 2z1iA1 GLU 48 H 0.02 0.38 -0.19 -0.55 8.60 8.26 2z1iA1 GLU 48 HA 0.09 0.02 0.34 -0.75 4.29 3.99 2z1iA1 GLU 48 HB2 0.10 0.08 0.11 -0.04 2.09 2.34 2z1iA1 GLU 48 HB3 0.12 -0.05 -0.02 -0.04 1.99 2.00 2z1iA1 GLU 48 HG2 0.06 0.21 0.04 -0.04 2.34 2.61 2z1iA1 GLU 48 HG3 0.10 -0.14 0.01 -0.04 2.34 2.28 2z1iA1 LEU 49 H -0.04 0.38 -0.30 -0.55 8.37 7.87 2z1iA1 LEU 49 HA -0.10 0.04 0.38 -0.75 4.35 3.92 2z1iA1 LEU 49 HB2 -0.19 0.10 0.11 -0.04 1.64 1.62 2z1iA1 LEU 49 HB3 -0.30 0.01 -0.10 -0.04 1.64 1.21 2z1iA1 LEU 49 HG -0.16 0.01 -0.02 -0.04 1.64 1.43 2z1iA1 LEU 49 HD13 -0.58 -0.03 -0.12 -0.04 0.93 0.16 2z1iA1 LEU 49 HD23 -1.10 0.01 -0.09 -0.04 0.89 -0.34 2z1iA1 MET 50 H -0.10 0.59 -0.09 -0.55 8.47 8.33 2z1iA1 MET 50 HA -0.19 0.00 0.31 -0.75 4.52 3.90 2z1iA1 MET 50 HB2 -0.14 0.08 0.07 -0.04 2.15 2.12 2z1iA1 MET 50 HB3 -0.08 0.07 0.04 -0.04 2.03 2.01 2z1iA1 MET 50 HG2 0.01 -0.02 -0.10 -0.04 2.63 2.48 2z1iA1 MET 50 HG3 -0.54 0.01 -0.14 -0.04 2.56 1.85 2z1iA1 MET 50 HE3 -0.11 -0.01 -0.07 -0.04 2.10 1.87 2z1iA1 ALA 51 H -0.04 0.56 -0.29 -0.55 8.40 8.09 2z1iA1 ALA 51 HA -0.22 0.01 0.25 -0.75 4.34 3.62 2z1iA1 ALA 51 HB3 0.13 0.05 0.06 -0.04 1.41 1.62 2z1iA1 ALA 52 H -0.01 0.31 -0.30 -0.55 8.40 7.86 2z1iA1 ALA 52 HA -0.04 0.03 0.37 -0.75 4.34 3.95 2z1iA1 ALA 52 HB3 0.13 0.01 -0.00 -0.04 1.41 1.51 2z1iA1 ILE 53 H -0.11 0.47 -0.18 -0.55 8.25 7.88 2z1iA1 ILE 53 HA -0.07 0.05 0.33 -0.75 4.18 3.74 2z1iA1 ILE 53 HB -0.15 0.03 0.12 -0.04 1.89 1.84 2z1iA1 ILE 53 HG12 -0.04 -0.01 -0.15 -0.04 1.49 1.25 2z1iA1 ILE 53 HG13 -0.08 0.15 -0.03 -0.04 1.21 1.20 2z1iA1 ILE 53 HG23 -0.08 0.00 -0.22 -0.04 0.93 0.59 2z1iA1 ILE 53 HD13 -0.11 -0.00 -0.13 -0.04 0.88 0.61 2z1iA1 VAL 54 H -0.28 0.61 -0.07 -0.55 8.24 7.94 2z1iA1 VAL 54 HA -0.20 0.02 0.25 -0.75 4.13 3.45 2z1iA1 VAL 54 HB -0.42 0.06 0.00 -0.04 2.12 1.73 2z1iA1 VAL 54 HG13 -0.20 -0.01 -0.21 -0.04 0.97 0.51 2z1iA1 VAL 54 HG23 -0.42 0.01 -0.05 -0.04 0.95 0.45 2z1iA1 ALA 55 H -0.28 0.39 -0.29 -0.55 8.40 7.67 2z1iA1 ALA 55 HA -0.78 0.02 0.29 -0.75 4.34 3.13 2z1iA1 ALA 55 HB3 -0.17 -0.00 -0.02 -0.04 1.41 1.18 2z1iA1 LEU 56 H -0.18 0.54 -0.15 -0.55 8.37 8.03 2z1iA1 LEU 56 HA -0.22 -0.01 0.31 -0.75 4.35 3.67 2z1iA1 LEU 56 HB2 -0.08 0.09 0.09 -0.04 1.64 1.70 2z1iA1 LEU 56 HB3 -0.04 0.03 -0.11 -0.04 1.64 1.47 2z1iA1 LEU 56 HG -0.19 -0.05 -0.01 -0.04 1.64 1.35 2z1iA1 LEU 56 HD13 -0.06 -0.02 -0.18 -0.04 0.93 0.62 2z1iA1 LEU 56 HD23 -0.26 -0.01 -0.13 -0.04 0.89 0.46 2z1iA1 GLU 57 H -0.13 0.59 -0.20 -0.55 8.60 8.31 2z1iA1 GLU 57 HA -0.01 0.07 0.35 -0.75 4.29 3.96 2z1iA1 GLU 57 HB2 -0.09 0.05 -0.00 -0.04 2.09 2.00 2z1iA1 GLU 57 HB3 -0.03 -0.06 -0.01 -0.04 1.99 1.85 2z1iA1 GLU 57 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.23 2z1iA1 GLU 57 HG3 -0.06 0.22 0.00 -0.04 2.34 2.46 2z1iA1 ALA 58 H -0.19 0.37 -0.52 -0.55 8.40 7.51 2z1iA1 ALA 58 HA 0.00 -0.00 0.38 -0.75 4.34 3.97 2z1iA1 ALA 58 HB3 -0.06 0.01 0.05 -0.04 1.41 1.36 2z1iA1 LEU 59 H -0.07 0.46 -0.44 -0.55 8.37 7.77 2z1iA1 LEU 59 HA -0.05 -0.08 0.51 -0.75 4.35 3.98 2z1iA1 LEU 59 HB2 -0.06 0.20 0.15 -0.04 1.64 1.89 2z1iA1 LEU 59 HB3 -0.05 0.05 0.02 -0.04 1.64 1.63 2z1iA1 LEU 59 HG -0.20 0.09 -0.01 -0.04 1.64 1.48 2z1iA1 LEU 59 HD13 -0.62 -0.02 -0.07 -0.04 0.93 0.17 2z1iA1 LEU 59 HD23 -0.15 -0.03 -0.12 -0.04 0.89 0.55 2z1iA1 LYS 60 H -0.01 0.11 0.20 -0.55 8.42 8.16 2z1iA1 LYS 60 HA 0.02 0.15 0.40 -0.75 4.32 4.13 2z1iA1 LYS 60 HB2 -0.00 -0.06 0.04 -0.04 1.87 1.81 2z1iA1 LYS 60 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 2z1iA1 LYS 60 HG2 0.01 0.06 0.13 -0.04 1.46 1.62 2z1iA1 LYS 60 HG3 0.01 -0.07 0.04 -0.04 1.46 1.40 2z1iA1 LYS 60 HD2 0.02 0.10 -0.25 -0.04 1.69 1.52 2z1iA1 LYS 60 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 2z1iA1 LYS 60 HE2 0.02 -0.07 0.01 -0.04 2.99 2.91 2z1iA1 LYS 60 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 2z1iA1 GLU 61 H 0.02 0.09 -0.31 -0.55 8.60 7.86 2z1iA1 GLU 61 HA 0.03 0.19 0.75 -0.75 4.29 4.51 2z1iA1 GLU 61 HB2 0.03 -0.02 0.09 -0.04 2.09 2.15 2z1iA1 GLU 61 HB3 0.00 0.02 -0.17 -0.04 1.99 1.80 2z1iA1 GLU 61 HG2 -0.04 0.07 -0.34 -0.04 2.34 2.00 2z1iA1 GLU 61 HG3 -0.04 -0.01 -0.08 -0.04 2.34 2.17 2z1iA1 HIS 62 H 0.11 0.08 0.14 -0.55 8.41 8.20 2z1iA1 HIS 62 HA -0.01 0.20 0.56 -0.75 4.63 4.62 2z1iA1 HIS 62 HB2 -0.10 0.10 0.19 -0.04 3.26 3.41 2z1iA1 HIS 62 HB3 -0.03 -0.11 0.21 -0.04 3.20 3.23 2z1iA1 HIS 62 HD2 -0.00 -0.09 -0.08 -0.04 6.97 6.75 2z1iA1 HIS 62 HE1 -0.01 -0.02 -0.19 -0.04 7.75 7.49 2z1iA1 CYS 63 H 0.33 0.21 0.27 -0.55 8.50 8.76 2z1iA1 CYS 63 HA -0.18 0.18 0.97 -0.75 4.58 4.79 2z1iA1 CYS 63 HB2 -0.25 -0.05 -0.14 -0.04 2.97 2.49 2z1iA1 CYS 63 HB3 -0.17 0.07 -0.07 -0.04 2.97 2.76 2z1iA1 GLU 64 H -0.13 0.80 0.32 -0.55 8.60 9.05 2z1iA1 GLU 64 HA -0.13 0.16 0.88 -0.75 4.29 4.44 2z1iA1 GLU 64 HB2 -0.06 0.05 0.23 -0.04 2.09 2.26 2z1iA1 GLU 64 HB3 -0.07 -0.01 0.07 -0.04 1.99 1.94 2z1iA1 GLU 64 HG2 -0.04 0.02 0.05 -0.04 2.34 2.32 2z1iA1 GLU 64 HG3 -0.06 -0.03 -0.05 -0.04 2.34 2.16 2z1iA1 VAL 65 H -0.17 0.76 0.29 -0.55 8.24 8.56 2z1iA1 VAL 65 HA -0.21 0.30 1.08 -0.75 4.13 4.55 2z1iA1 VAL 65 HB -0.31 -0.07 -0.01 -0.04 2.12 1.70 2z1iA1 VAL 65 HG13 -0.34 -0.03 -0.29 -0.04 0.97 0.27 2z1iA1 VAL 65 HG23 -0.37 0.03 -0.25 -0.04 0.95 0.32 2z1iA1 ILE 66 H -0.23 0.61 0.35 -0.55 8.25 8.44 2z1iA1 ILE 66 HA -0.25 0.26 0.97 -0.75 4.18 4.40 2z1iA1 ILE 66 HB -0.21 -0.08 0.30 -0.04 1.89 1.86 2z1iA1 ILE 66 HG12 -0.13 0.05 -0.11 -0.04 1.49 1.26 2z1iA1 ILE 66 HG13 -0.09 -0.04 -0.02 -0.04 1.21 1.01 2z1iA1 ILE 66 HG23 -0.17 -0.00 -0.08 -0.04 0.93 0.63 2z1iA1 ILE 66 HD13 -0.11 0.02 -0.07 -0.04 0.88 0.68 2z1iA1 LEU 67 H -0.49 0.37 0.10 -0.55 8.37 7.80 2z1iA1 LEU 67 HA -0.41 0.26 0.91 -0.75 4.35 4.35 2z1iA1 LEU 67 HB2 -1.18 -0.04 0.05 -0.04 1.64 0.42 2z1iA1 LEU 67 HB3 -0.66 -0.05 -0.12 -0.04 1.64 0.77 2z1iA1 LEU 67 HG -0.58 -0.00 -0.21 -0.04 1.64 0.81 2z1iA1 LEU 67 HD13 -1.44 -0.00 -0.12 -0.04 0.93 -0.67 2z1iA1 LEU 67 HD23 -0.34 0.01 -0.12 -0.04 0.89 0.40 2z1iA1 SER 68 H -0.33 0.80 0.46 -0.55 8.46 8.85 2z1iA1 SER 68 HA -0.08 0.35 1.10 -0.75 4.49 5.10 2z1iA1 SER 68 HB2 -0.21 0.04 0.02 -0.04 3.95 3.76 2z1iA1 SER 68 HB3 -0.18 -0.05 0.27 -0.04 3.93 3.93 2z1iA1 THR 69 H 0.10 0.49 0.31 -0.55 8.28 8.63 2z1iA1 THR 69 HA 0.20 0.22 0.88 -0.75 4.39 4.94 2z1iA1 THR 69 HB 0.26 0.07 -0.21 -0.04 4.32 4.40 2z1iA1 THR 69 HG23 0.50 -0.01 -0.15 -0.04 1.22 1.51 2z1iA1 ASP 70 H 0.26 0.30 0.15 -0.55 8.40 8.56 2z1iA1 ASP 70 HA 0.21 0.30 1.02 -0.75 4.63 5.40 2z1iA1 ASP 70 HB2 0.19 -0.01 -0.02 -0.04 2.71 2.83 2z1iA1 ASP 70 HB3 0.21 0.00 0.26 -0.04 2.70 3.13 2z1iA1 SER 71 H 0.20 0.31 -0.04 -0.55 8.46 8.38 2z1iA1 SER 71 HA 0.11 0.12 0.64 -0.75 4.49 4.61 2z1iA1 SER 71 HB2 0.16 0.21 -0.10 -0.04 3.95 4.19 2z1iA1 SER 71 HB3 0.18 0.03 -0.03 -0.04 3.93 4.06 2z1iA1 HIS 72 H 0.14 0.24 0.13 -0.55 8.41 8.38 2z1iA1 HIS 72 HA -0.20 0.14 0.44 -0.75 4.63 4.26 2z1iA1 HIS 72 HB2 -0.03 0.07 0.13 -0.04 3.26 3.39 2z1iA1 HIS 72 HB3 0.03 -0.03 0.13 -0.04 3.20 3.28 2z1iA1 HIS 72 HD2 -0.13 0.03 0.03 -0.04 6.97 6.86 2z1iA1 HIS 72 HE1 0.07 0.04 -0.03 -0.04 7.75 7.78 2z1iA1 TYR 73 H 0.23 0.07 -0.11 -0.55 8.29 7.93 2z1iA1 TYR 73 HA 0.02 0.14 0.37 -0.75 4.56 4.34 2z1iA1 TYR 73 HB2 0.20 0.03 0.08 -0.04 3.06 3.33 2z1iA1 TYR 73 HB3 0.13 -0.07 0.07 -0.04 2.98 3.07 2z1iA1 TYR 73 HD2 0.36 0.01 -0.07 -0.04 7.15 7.42 2z1iA1 TYR 73 HE2 0.33 0.05 -0.10 -0.04 6.85 7.09 2z1iA1 VAL 74 H 0.11 0.04 -0.21 -0.55 8.24 7.64 2z1iA1 VAL 74 HA 0.14 0.08 0.37 -0.75 4.13 3.96 2z1iA1 VAL 74 HB 0.08 0.04 -0.01 -0.04 2.12 2.19 2z1iA1 VAL 74 HG13 -0.02 0.03 -0.16 -0.04 0.97 0.78 2z1iA1 VAL 74 HG23 0.12 -0.00 -0.11 -0.04 0.95 0.91 2z1iA1 ARG 75 H -0.52 0.53 -0.19 -0.55 8.46 7.72 2z1iA1 ARG 75 HA -2.14 0.05 0.38 -0.75 4.34 1.87 2z1iA1 ARG 75 HB2 -1.53 -0.01 0.10 -0.04 1.90 0.42 2z1iA1 ARG 75 HB3 -0.87 0.03 0.18 -0.04 1.80 1.09 2z1iA1 ARG 75 HG2 -1.07 0.01 -0.24 -0.04 1.67 0.33 2z1iA1 ARG 75 HG3 -2.64 0.00 0.01 -0.04 1.67 -1.01 2z1iA1 ARG 75 HD2 -0.72 -0.02 -0.03 -0.04 3.22 2.41 2z1iA1 ARG 75 HD3 -0.54 -0.03 -0.03 -0.04 3.22 2.58 2z1iA1 LYS 76 H -0.89 0.66 -0.05 -0.55 8.42 7.58 2z1iA1 LYS 76 HA -1.02 0.06 0.41 -0.75 4.32 3.01 2z1iA1 LYS 76 HB2 -1.72 0.05 0.16 -0.04 1.87 0.32 2z1iA1 LYS 76 HB3 -2.50 -0.06 0.04 -0.04 1.79 -0.77 2z1iA1 LYS 76 HG2 -1.20 0.10 0.13 -0.04 1.46 0.44 2z1iA1 LYS 76 HG3 -1.01 -0.06 0.01 -0.04 1.46 0.36 2z1iA1 LYS 76 HD2 -0.69 -0.00 0.01 -0.04 1.69 0.96 2z1iA1 LYS 76 HD3 -0.48 0.01 0.00 -0.04 1.68 1.17 2z1iA1 LYS 76 HE2 -0.11 -0.00 -0.00 -0.04 2.99 2.83 2z1iA1 LYS 76 HE3 -0.69 -0.05 0.02 -0.04 2.99 2.23 2z1iA1 GLY 77 H -0.77 0.55 -0.25 -0.55 8.43 7.42 2z1iA1 GLY 77 HA2 -0.86 -0.09 0.42 -0.51 4.01 2.96 2z1iA1 GLY 77 HA3 -0.56 0.08 0.31 -0.51 4.01 3.32 2z1iA1 ILE 78 H -0.34 0.69 -0.02 -0.55 8.25 8.02 2z1iA1 ILE 78 HA -0.18 0.03 0.43 -0.75 4.18 3.71 2z1iA1 ILE 78 HB -0.34 0.07 0.14 -0.04 1.89 1.71 2z1iA1 ILE 78 HG12 0.26 -0.04 0.03 -0.04 1.49 1.70 2z1iA1 ILE 78 HG13 -0.36 -0.04 -0.04 -0.04 1.21 0.72 2z1iA1 ILE 78 HG23 -0.17 0.00 -0.17 -0.04 0.93 0.55 2z1iA1 ILE 78 HD13 0.39 0.00 -0.04 -0.04 0.88 1.19 2z1iA1 THR 79 H -0.53 0.57 -0.06 -0.55 8.28 7.71 2z1iA1 THR 79 HA -0.13 0.16 0.60 -0.75 4.39 4.27 2z1iA1 THR 79 HB -0.17 -0.02 0.10 -0.04 4.32 4.18 2z1iA1 THR 79 HG23 -0.18 -0.01 0.03 -0.04 1.22 1.03 2z1iA1 GLU 80 H -0.67 0.27 -0.25 -0.55 8.60 7.41 2z1iA1 GLU 80 HA -0.21 0.23 1.00 -0.75 4.29 4.55 2z1iA1 GLU 80 HB2 -0.35 0.02 -0.17 -0.04 2.09 1.54 2z1iA1 GLU 80 HB3 -0.68 -0.00 0.17 -0.04 1.99 1.43 2z1iA1 GLU 80 HG2 -0.11 -0.03 -0.27 -0.04 2.34 1.88 2z1iA1 GLU 80 HG3 -0.12 0.04 0.01 -0.04 2.34 2.23 2z1iA1 TRP 81 H -0.87 0.44 0.22 -0.55 7.97 7.22 2z1iA1 TRP 81 HA -0.83 0.05 0.38 -0.75 4.62 3.46 2z1iA1 TRP 81 HB2 -1.76 0.00 0.15 -0.04 3.23 1.58 2z1iA1 TRP 81 HB3 -2.24 -0.03 0.00 -0.04 3.23 0.93 2z1iA1 TRP 81 HD1 -0.41 0.00 -0.04 -0.04 7.22 6.73 2z1iA1 TRP 81 HE1 -0.18 0.02 -0.02 -0.04 10.20 9.98 2z1iA1 TRP 81 HE3 -0.27 -0.00 -0.05 -0.04 7.59 7.22 2z1iA1 TRP 81 HZ2 -0.04 0.02 -0.02 -0.04 7.44 7.35 2z1iA1 TRP 81 HZ3 0.04 -0.06 -0.01 -0.04 7.13 7.07 2z1iA1 TRP 81 HH2 0.14 -0.04 -0.03 -0.04 7.19 7.22 2z1iA1 ILE 82 H -1.00 0.69 0.04 -0.55 8.25 7.43 2z1iA1 ILE 82 HA -0.60 -0.07 0.34 -0.75 4.18 3.10 2z1iA1 ILE 82 HB -0.60 0.46 0.15 -0.04 1.89 1.86 2z1iA1 ILE 82 HG12 -0.03 -0.09 -0.02 -0.04 1.49 1.30 2z1iA1 ILE 82 HG13 0.10 0.03 -0.05 -0.04 1.21 1.25 2z1iA1 ILE 82 HG23 -0.45 -0.01 -0.17 -0.04 0.93 0.26 2z1iA1 ILE 82 HD13 0.09 -0.02 -0.01 -0.04 0.88 0.90 2z1iA1 HIS 83 H -0.72 0.31 -0.36 -0.55 8.41 7.09 2z1iA1 HIS 83 HA -0.15 0.05 0.43 -0.75 4.63 4.20 2z1iA1 HIS 83 HB2 -0.18 0.12 0.08 -0.04 3.26 3.24 2z1iA1 HIS 83 HB3 -0.12 -0.02 0.05 -0.04 3.20 3.07 2z1iA1 HIS 83 HD2 -0.07 -0.03 -0.05 -0.04 6.97 6.77 2z1iA1 HIS 83 HE1 -0.10 0.12 -0.01 -0.04 7.75 7.70 2z1iA1 ASN 84 H -0.32 0.34 -0.13 -0.55 8.53 7.87 2z1iA1 ASN 84 HA -0.11 0.08 0.55 -0.75 4.76 4.53 2z1iA1 ASN 84 HB2 -0.30 0.08 0.15 -0.04 2.88 2.77 2z1iA1 ASN 84 HB3 -0.13 -0.03 0.02 -0.04 2.79 2.60 2z1iA1 ASN 84 HD21 -0.07 -0.01 -0.02 -0.04 7.03 6.89 2z1iA1 ASN 84 HD22 -0.13 -0.02 -0.02 -0.04 7.74 7.53 2z1iA1 TRP 85 H -0.46 0.49 -0.06 -0.55 7.97 7.39 2z1iA1 TRP 85 HA -0.39 0.05 0.37 -0.75 4.62 3.90 2z1iA1 TRP 85 HB2 -1.05 0.10 0.09 -0.04 3.23 2.33 2z1iA1 TRP 85 HB3 -1.19 -0.06 -0.05 -0.04 3.23 1.88 2z1iA1 TRP 85 HD1 -0.26 0.05 -0.14 -0.04 7.22 6.83 2z1iA1 TRP 85 HE1 -0.33 -0.02 -0.07 -0.04 10.20 9.73 2z1iA1 TRP 85 HE3 -0.74 0.06 -0.08 -0.04 7.59 6.79 2z1iA1 TRP 85 HZ2 -0.32 -0.02 -0.05 -0.04 7.44 7.00 2z1iA1 TRP 85 HZ3 -2.59 -0.01 -0.08 -0.04 7.13 4.41 2z1iA1 TRP 85 HH2 -0.27 -0.04 -0.05 -0.04 7.19 6.79 2z1iA1 LYS 86 H -0.38 0.57 -0.18 -0.55 8.42 7.87 2z1iA1 LYS 86 HA -0.51 -0.01 0.39 -0.75 4.32 3.44 2z1iA1 LYS 86 HB2 -0.10 0.14 0.15 -0.04 1.87 2.01 2z1iA1 LYS 86 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 2z1iA1 LYS 86 HG2 0.10 -0.06 -0.00 -0.04 1.46 1.46 2z1iA1 LYS 86 HG3 -0.30 0.12 0.07 -0.04 1.46 1.31 2z1iA1 LYS 86 HD2 0.07 0.02 -0.03 -0.04 1.69 1.71 2z1iA1 LYS 86 HD3 0.14 -0.00 -0.01 -0.04 1.68 1.76 2z1iA1 LYS 86 HE2 0.45 -0.03 -0.04 -0.04 2.99 3.33 2z1iA1 LYS 86 HE3 0.27 -0.04 -0.06 -0.04 2.99 3.13 2z1iA1 LYS 87 H -0.12 0.38 -0.17 -0.55 8.42 7.96 2z1iA1 LYS 87 HA -0.03 0.02 0.39 -0.75 4.32 3.96 2z1iA1 LYS 87 HB2 -0.06 0.08 0.14 -0.04 1.87 1.98 2z1iA1 LYS 87 HB3 -0.03 -0.05 0.07 -0.04 1.79 1.74 2z1iA1 LYS 87 HG2 -0.03 -0.05 0.07 -0.04 1.46 1.40 2z1iA1 LYS 87 HG3 -0.05 0.30 0.18 -0.04 1.46 1.85 2z1iA1 LYS 87 HD2 -0.05 -0.04 -0.03 -0.04 1.69 1.52 2z1iA1 LYS 87 HD3 -0.04 -0.04 0.01 -0.04 1.68 1.58 2z1iA1 LYS 87 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 2z1iA1 LYS 87 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.90 2z1iA1 ARG 88 H -0.09 0.30 -0.54 -0.55 8.46 7.58 2z1iA1 ARG 88 HA -0.01 0.17 0.84 -0.75 4.34 4.59 2z1iA1 ARG 88 HB2 -0.01 -0.01 0.14 -0.04 1.90 1.97 2z1iA1 ARG 88 HB3 -0.00 0.01 0.20 -0.04 1.80 1.97 2z1iA1 ARG 88 HG2 -0.02 -0.01 -0.07 -0.04 1.67 1.53 2z1iA1 ARG 88 HG3 -0.04 0.08 -0.06 -0.04 1.67 1.61 2z1iA1 ARG 88 HD2 0.01 -0.04 -0.05 -0.04 3.22 3.10 2z1iA1 ARG 88 HD3 -0.01 -0.03 -0.01 -0.04 3.22 3.13 2z1iA1 GLY 89 H -0.01 0.48 -0.32 -0.55 8.43 8.03 2z1iA1 GLY 89 HA2 0.15 0.04 0.30 -0.51 4.01 3.98 2z1iA1 GLY 89 HA3 0.09 0.03 0.35 -0.51 4.01 3.96 2z1iA1 TRP 90 H -0.14 0.71 -0.13 -0.55 7.97 7.86 2z1iA1 TRP 90 HA -0.03 -0.07 0.21 -0.75 4.62 3.97 2z1iA1 TRP 90 HB2 -0.01 0.26 -0.08 -0.04 3.23 3.36 2z1iA1 TRP 90 HB3 -0.07 -0.17 0.21 -0.04 3.23 3.16 2z1iA1 TRP 90 HD1 0.04 0.05 -0.25 -0.04 7.22 7.02 2z1iA1 TRP 90 HE1 0.08 0.03 -0.07 -0.04 10.20 10.20 2z1iA1 TRP 90 HE3 -0.26 -0.06 -0.04 -0.04 7.59 7.18 2z1iA1 TRP 90 HZ2 0.15 0.05 -0.09 -0.04 7.44 7.51 2z1iA1 TRP 90 HZ3 -0.20 -0.06 -0.11 -0.04 7.13 6.73 2z1iA1 TRP 90 HH2 0.27 -0.00 -0.15 -0.04 7.19 7.27 2z1iA1 LYS 91 H 0.05 0.43 -0.31 -0.55 8.42 8.03 2z1iA1 LYS 91 HA 0.02 0.10 0.79 -0.75 4.32 4.48 2z1iA1 LYS 91 HB2 0.03 0.11 -0.02 -0.04 1.87 1.95 2z1iA1 LYS 91 HB3 0.02 -0.03 -0.22 -0.04 1.79 1.52 2z1iA1 LYS 91 HG2 0.05 -0.06 -0.30 -0.04 1.46 1.10 2z1iA1 LYS 91 HG3 0.09 0.18 -0.51 -0.04 1.46 1.19 2z1iA1 LYS 91 HD2 0.04 0.00 -0.07 -0.04 1.69 1.62 2z1iA1 LYS 91 HD3 0.03 0.01 -0.08 -0.04 1.68 1.60 2z1iA1 LYS 91 HE2 0.06 -0.06 -0.04 -0.04 2.99 2.91 2z1iA1 LYS 91 HE3 0.08 0.15 0.03 -0.04 2.99 3.20 2z1iA1 LYS 92 H -0.02 0.67 0.09 -0.55 8.42 8.60 2z1iA1 LYS 92 HA -0.01 0.19 0.68 -0.75 4.32 4.43 2z1iA1 LYS 92 HB2 -0.03 -0.17 0.15 -0.04 1.87 1.78 2z1iA1 LYS 92 HB3 -0.06 -0.02 0.01 -0.04 1.79 1.68 2z1iA1 LYS 92 HG2 -0.04 0.52 -0.08 -0.04 1.46 1.83 2z1iA1 LYS 92 HG3 -0.03 -0.23 -0.10 -0.04 1.46 1.06 2z1iA1 LYS 92 HD2 -0.08 -0.17 -0.04 -0.04 1.69 1.36 2z1iA1 LYS 92 HD3 -0.04 0.27 -0.15 -0.04 1.68 1.71 2z1iA1 LYS 92 HE2 -0.03 -0.04 -0.03 -0.04 2.99 2.85 2z1iA1 LYS 92 HE3 -0.04 -0.04 0.00 -0.04 2.99 2.88 2z1iA1 ALA 93 H -0.02 0.12 0.13 -0.55 8.40 8.09 2z1iA1 ALA 93 HA -0.01 0.16 0.37 -0.75 4.34 4.10 2z1iA1 ALA 93 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2z1iA1 ASP 94 H -0.02 0.02 -0.27 -0.55 8.40 7.59 2z1iA1 ASP 94 HA -0.01 0.18 0.58 -0.75 4.63 4.63 2z1iA1 ASP 94 HB2 -0.01 0.06 0.15 -0.04 2.71 2.86 2z1iA1 ASP 94 HB3 -0.01 -0.00 0.06 -0.04 2.70 2.70 2z1iA1 LYS 95 H -0.01 0.47 -0.63 -0.55 8.42 7.69 2z1iA1 LYS 95 HA 0.00 0.11 0.22 -0.75 4.32 3.90 2z1iA1 LYS 95 HB2 -0.00 0.19 -0.04 -0.04 1.87 1.97 2z1iA1 LYS 95 HB3 0.00 -0.04 0.16 -0.04 1.79 1.87 2z1iA1 LYS 95 HG2 0.00 -0.00 -0.02 -0.04 1.46 1.39 2z1iA1 LYS 95 HG3 -0.00 0.08 -0.19 -0.04 1.46 1.30 2z1iA1 LYS 95 HD2 -0.00 -0.02 -0.05 -0.04 1.69 1.58 2z1iA1 LYS 95 HD3 -0.00 0.01 -0.12 -0.04 1.68 1.53 2z1iA1 LYS 95 HE2 0.00 0.00 -0.01 -0.04 2.99 2.94 2z1iA1 LYS 95 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.93 2z1iA1 LYS 96 H -0.01 -0.12 -0.50 -0.55 8.42 7.23 2z1iA1 LYS 96 HA -0.00 0.24 0.80 -0.75 4.32 4.60 2z1iA1 LYS 96 HB2 -0.02 -0.12 -0.06 -0.04 1.87 1.63 2z1iA1 LYS 96 HB3 -0.01 0.04 0.07 -0.04 1.79 1.85 2z1iA1 LYS 96 HG2 -0.01 0.07 -0.09 -0.04 1.46 1.39 2z1iA1 LYS 96 HG3 -0.01 0.14 -0.18 -0.04 1.46 1.37 2z1iA1 LYS 96 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.63 2z1iA1 LYS 96 HD3 -0.02 -0.08 -0.03 -0.04 1.68 1.52 2z1iA1 LYS 96 HE2 -0.02 -0.04 -0.00 -0.04 2.99 2.89 2z1iA1 LYS 96 HE3 -0.02 0.02 0.01 -0.04 2.99 2.96 2z1iA1 PRO 97 HA 0.02 0.35 0.61 -0.51 4.44 4.91 2z1iA1 PRO 97 HB2 -0.02 -0.07 0.04 -0.04 2.28 2.20 2z1iA1 PRO 97 HB3 -0.00 0.04 0.15 -0.04 2.02 2.16 2z1iA1 PRO 97 HG2 -0.01 0.00 0.09 -0.04 2.03 2.07 2z1iA1 PRO 97 HG3 0.01 0.12 0.09 -0.04 2.03 2.20 2z1iA1 PRO 97 HD2 -0.01 0.05 0.18 -0.04 3.68 3.85 2z1iA1 PRO 97 HD3 -0.00 0.18 0.24 -0.04 3.65 4.02 2z1iA1 VAL 98 H 0.00 0.57 0.19 -0.55 8.24 8.45 2z1iA1 VAL 98 HA -0.17 -0.01 0.37 -0.75 4.13 3.57 2z1iA1 VAL 98 HB -0.88 -0.02 -0.04 -0.04 2.12 1.14 2z1iA1 VAL 98 HG13 -0.47 0.02 -0.33 -0.04 0.97 0.15 2z1iA1 VAL 98 HG23 0.04 0.02 -0.09 -0.04 0.95 0.88 2z1iA1 LYS 99 H -0.12 0.09 0.11 -0.55 8.42 7.94 2z1iA1 LYS 99 HA 0.01 0.08 0.43 -0.75 4.32 4.09 2z1iA1 LYS 99 HB2 0.01 0.07 0.12 -0.04 1.87 2.02 2z1iA1 LYS 99 HB3 0.08 -0.03 0.08 -0.04 1.79 1.88 2z1iA1 LYS 99 HG2 0.10 -0.06 -0.16 -0.04 1.46 1.29 2z1iA1 LYS 99 HG3 0.05 0.06 0.03 -0.04 1.46 1.56 2z1iA1 LYS 99 HD2 0.04 0.06 -0.00 -0.04 1.69 1.75 2z1iA1 LYS 99 HD3 0.08 -0.04 -0.04 -0.04 1.68 1.63 2z1iA1 LYS 99 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.94 2z1iA1 LYS 99 HE3 0.05 -0.10 -0.05 -0.04 2.99 2.85 2z1iA1 ASN 100 H 0.06 0.22 0.17 -0.55 8.53 8.43 2z1iA1 ASN 100 HA 0.06 0.02 0.31 -0.75 4.76 4.40 2z1iA1 ASN 100 HB2 0.40 0.28 0.04 -0.04 2.88 3.56 2z1iA1 ASN 100 HB3 0.05 -0.10 0.13 -0.04 2.79 2.82 2z1iA1 ASN 100 HD21 0.03 -0.04 -0.16 -0.04 7.03 6.81 2z1iA1 ASN 100 HD22 0.38 0.10 -0.23 -0.04 7.74 7.94 2z1iA1 VAL 101 H 0.03 0.41 -0.19 -0.55 8.24 7.94 2z1iA1 VAL 101 HA 0.07 0.05 0.24 -0.75 4.13 3.73 2z1iA1 VAL 101 HB -0.00 0.20 0.06 -0.04 2.12 2.34 2z1iA1 VAL 101 HG13 -0.07 0.00 -0.01 -0.04 0.97 0.85 2z1iA1 VAL 101 HG23 -0.43 0.01 -0.04 -0.04 0.95 0.45 2z1iA1 ASP 102 H -0.03 0.08 -0.26 -0.55 8.40 7.64 2z1iA1 ASP 102 HA -0.10 0.14 0.34 -0.75 4.63 4.26 2z1iA1 ASP 102 HB2 -0.04 0.06 0.00 -0.04 2.71 2.69 2z1iA1 ASP 102 HB3 -0.04 0.09 0.07 -0.04 2.70 2.77 2z1iA1 LEU 103 H -0.04 0.09 -0.23 -0.55 8.37 7.66 2z1iA1 LEU 103 HA -0.07 0.11 0.44 -0.75 4.35 4.07 2z1iA1 LEU 103 HB2 -0.18 0.06 0.05 -0.04 1.64 1.53 2z1iA1 LEU 103 HB3 -0.19 0.00 -0.05 -0.04 1.64 1.37 2z1iA1 LEU 103 HG -0.07 -0.07 -0.02 -0.04 1.64 1.44 2z1iA1 LEU 103 HD13 -0.12 0.00 0.00 -0.04 0.93 0.77 2z1iA1 LEU 103 HD23 -0.08 0.02 -0.10 -0.04 0.89 0.68 2z1iA1 TRP 104 H 0.12 0.61 -0.09 -0.55 7.97 8.06 2z1iA1 TRP 104 HA 0.16 0.00 0.38 -0.75 4.62 4.41 2z1iA1 TRP 104 HB2 0.05 0.07 0.06 -0.04 3.23 3.37 2z1iA1 TRP 104 HB3 0.48 0.02 -0.08 -0.04 3.23 3.60 2z1iA1 TRP 104 HD1 0.03 0.13 -0.24 -0.04 7.22 7.10 2z1iA1 TRP 104 HE1 0.40 -0.04 -0.09 -0.04 10.20 10.43 2z1iA1 TRP 104 HE3 0.32 0.03 -0.01 -0.04 7.59 7.88 2z1iA1 TRP 104 HZ2 -0.53 -0.02 -0.12 -0.04 7.44 6.73 2z1iA1 TRP 104 HZ3 0.09 0.05 -0.10 -0.04 7.13 7.13 2z1iA1 TRP 104 HH2 -0.18 0.03 0.07 -0.04 7.19 7.07 2z1iA1 LYS 105 H -0.09 0.64 -0.17 -0.55 8.42 8.24 2z1iA1 LYS 105 HA -0.04 0.05 0.44 -0.75 4.32 4.01 2z1iA1 LYS 105 HB2 -0.25 0.13 0.11 -0.04 1.87 1.83 2z1iA1 LYS 105 HB3 -0.19 -0.00 -0.04 -0.04 1.79 1.52 2z1iA1 LYS 105 HG2 -0.72 -0.02 -0.01 -0.04 1.46 0.67 2z1iA1 LYS 105 HG3 -1.25 -0.00 0.01 -0.04 1.46 0.18 2z1iA1 LYS 105 HD2 -0.46 -0.02 -0.07 -0.04 1.69 1.10 2z1iA1 LYS 105 HD3 -0.35 0.01 -0.04 -0.04 1.68 1.25 2z1iA1 LYS 105 HE2 -1.10 -0.00 -0.06 -0.04 2.99 1.79 2z1iA1 LYS 105 HE3 -1.56 -0.03 -0.05 -0.04 2.99 1.31 2z1iA1 ARG 106 H -0.03 0.37 -0.20 -0.55 8.46 8.04 2z1iA1 ARG 106 HA -0.01 0.07 0.40 -0.75 4.34 4.05 2z1iA1 ARG 106 HB2 -0.04 0.08 0.12 -0.04 1.90 2.02 2z1iA1 ARG 106 HB3 -0.04 0.01 0.12 -0.04 1.80 1.85 2z1iA1 ARG 106 HG2 -0.03 -0.01 -0.17 -0.04 1.67 1.42 2z1iA1 ARG 106 HG3 -0.02 0.03 0.01 -0.04 1.67 1.65 2z1iA1 ARG 106 HD2 -0.03 0.00 -0.05 -0.04 3.22 3.11 2z1iA1 ARG 106 HD3 -0.04 -0.08 -0.07 -0.04 3.22 2.99 2z1iA1 LEU 107 H 0.05 0.56 -0.26 -0.55 8.37 8.17 2z1iA1 LEU 107 HA 0.05 0.05 0.43 -0.75 4.35 4.12 2z1iA1 LEU 107 HB2 -0.02 -0.03 0.03 -0.04 1.64 1.57 2z1iA1 LEU 107 HB3 0.14 0.10 0.11 -0.04 1.64 1.95 2z1iA1 LEU 107 HG 0.30 0.03 -0.30 -0.04 1.64 1.63 2z1iA1 LEU 107 HD13 0.15 -0.01 -0.10 -0.04 0.93 0.93 2z1iA1 LEU 107 HD23 0.09 -0.03 -0.07 -0.04 0.89 0.84 2z1iA1 ASP 108 H 0.23 0.53 -0.14 -0.55 8.40 8.48 2z1iA1 ASP 108 HA 0.27 -0.00 0.42 -0.75 4.63 4.56 2z1iA1 ASP 108 HB2 0.39 0.06 0.12 -0.04 2.71 3.25 2z1iA1 ASP 108 HB3 0.22 0.08 0.10 -0.04 2.70 3.05 2z1iA1 ALA 109 H 0.09 0.56 -0.24 -0.55 8.40 8.26 2z1iA1 ALA 109 HA 0.06 0.01 0.35 -0.75 4.34 4.01 2z1iA1 ALA 109 HB3 0.03 0.03 0.06 -0.04 1.41 1.49 2z1iA1 ALA 110 H 0.07 0.33 -0.32 -0.55 8.40 7.93 2z1iA1 ALA 110 HA 0.05 0.09 0.38 -0.75 4.34 4.10 2z1iA1 ALA 110 HB3 0.04 -0.00 0.03 -0.04 1.41 1.43 2z1iA1 LEU 111 H 0.12 0.59 -0.12 -0.55 8.37 8.42 2z1iA1 LEU 111 HA 0.09 -0.03 0.34 -0.75 4.35 4.00 2z1iA1 LEU 111 HB2 0.19 0.10 0.18 -0.04 1.64 2.07 2z1iA1 LEU 111 HB3 0.17 -0.06 -0.01 -0.04 1.64 1.71 2z1iA1 LEU 111 HG 0.21 0.24 0.03 -0.04 1.64 2.08 2z1iA1 LEU 111 HD13 0.49 -0.05 -0.10 -0.04 0.93 1.23 2z1iA1 LEU 111 HD23 0.06 -0.03 -0.06 -0.04 0.89 0.81 2z1iA1 GLY 112 H 0.10 0.56 -0.18 -0.55 8.43 8.36 2z1iA1 GLY 112 HA2 0.07 -0.00 0.37 -0.51 4.01 3.94 2z1iA1 GLY 112 HA3 0.06 -0.00 0.30 -0.51 4.01 3.86 2z1iA1 ARG 113 H -0.01 0.37 -0.73 -0.55 8.46 7.53 2z1iA1 ARG 113 HA -0.11 0.04 0.58 -0.75 4.34 4.11 2z1iA1 ARG 113 HB2 -0.28 0.24 0.07 -0.04 1.90 1.89 2z1iA1 ARG 113 HB3 -0.44 -0.09 0.06 -0.04 1.80 1.29 2z1iA1 ARG 113 HG2 -0.08 -0.09 -0.01 -0.04 1.67 1.44 2z1iA1 ARG 113 HG3 -0.04 0.13 -0.02 -0.04 1.67 1.70 2z1iA1 ARG 113 HD2 -0.01 0.01 -0.00 -0.04 3.22 3.18 2z1iA1 ARG 113 HD3 -0.04 -0.01 -0.04 -0.04 3.22 3.09 2z1iA1 HIS 114 H 0.03 0.55 -0.14 -0.55 8.41 8.31 2z1iA1 HIS 114 HA -0.03 0.09 0.87 -0.75 4.63 4.81 2z1iA1 HIS 114 HB2 -0.12 -0.05 -0.10 -0.04 3.26 2.95 2z1iA1 HIS 114 HB3 -0.23 0.24 0.19 -0.04 3.20 3.36 2z1iA1 HIS 114 HD2 -0.06 0.15 -0.09 -0.04 6.97 6.92 2z1iA1 HIS 114 HE1 -0.06 0.25 -0.12 -0.04 7.75 7.78 2z1iA1 LYS 115 H -0.12 0.63 0.33 -0.55 8.42 8.71 2z1iA1 LYS 115 HA 0.04 0.12 0.80 -0.75 4.32 4.52 2z1iA1 LYS 115 HB2 0.07 0.02 0.07 -0.04 1.87 1.98 2z1iA1 LYS 115 HB3 -0.06 -0.06 0.30 -0.04 1.79 1.92 2z1iA1 LYS 115 HG2 -0.02 0.02 -0.14 -0.04 1.46 1.28 2z1iA1 LYS 115 HG3 0.03 0.02 0.04 -0.04 1.46 1.51 2z1iA1 LYS 115 HD2 -0.01 -0.04 0.01 -0.04 1.69 1.61 2z1iA1 LYS 115 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 2z1iA1 LYS 115 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 2z1iA1 LYS 115 HE3 0.09 0.03 -0.01 -0.04 2.99 3.06 2z1iA1 ILE 116 H -0.02 0.22 0.15 -0.55 8.25 8.04 2z1iA1 ILE 116 HA -0.23 0.24 0.96 -0.75 4.18 4.39 2z1iA1 ILE 116 HB -0.09 0.04 0.08 -0.04 1.89 1.88 2z1iA1 ILE 116 HG12 -0.29 -0.06 -0.06 -0.04 1.49 1.04 2z1iA1 ILE 116 HG13 -0.35 -0.03 -0.09 -0.04 1.21 0.70 2z1iA1 ILE 116 HG23 -0.80 -0.06 -0.24 -0.04 0.93 -0.21 2z1iA1 ILE 116 HD13 -0.01 0.02 -0.27 -0.04 0.88 0.58 2z1iA1 LYS 117 H -0.34 0.44 0.26 -0.55 8.42 8.22 2z1iA1 LYS 117 HA -0.07 0.11 0.82 -0.75 4.32 4.43 2z1iA1 LYS 117 HB2 -0.10 0.04 -0.08 -0.04 1.87 1.70 2z1iA1 LYS 117 HB3 -0.16 -0.03 0.24 -0.04 1.79 1.81 2z1iA1 LYS 117 HG2 -0.04 0.02 0.05 -0.04 1.46 1.45 2z1iA1 LYS 117 HG3 -0.05 -0.02 -0.00 -0.04 1.46 1.35 2z1iA1 LYS 117 HD2 -0.10 -0.06 -0.06 -0.04 1.69 1.43 2z1iA1 LYS 117 HD3 -0.11 0.04 -0.50 -0.04 1.68 1.07 2z1iA1 LYS 117 HE2 -0.04 -0.05 -0.08 -0.04 2.99 2.78 2z1iA1 LYS 117 HE3 -0.02 0.04 -0.05 -0.04 2.99 2.92 2z1iA1 TRP 118 H 0.06 0.15 0.07 -0.55 7.97 7.71 2z1iA1 TRP 118 HA -0.47 0.15 0.70 -0.75 4.62 4.25 2z1iA1 TRP 118 HB2 -0.42 0.01 0.10 -0.04 3.23 2.88 2z1iA1 TRP 118 HB3 -1.78 -0.04 -0.05 -0.04 3.23 1.32 2z1iA1 TRP 118 HD1 0.01 0.06 -0.04 -0.04 7.22 7.21 2z1iA1 TRP 118 HE1 0.10 0.06 -0.07 -0.04 10.20 10.25 2z1iA1 TRP 118 HE3 -0.85 0.05 -0.10 -0.04 7.59 6.64 2z1iA1 TRP 118 HZ2 0.12 0.04 -0.09 -0.04 7.44 7.47 2z1iA1 TRP 118 HZ3 -0.04 -0.05 -0.18 -0.04 7.13 6.82 2z1iA1 TRP 118 HH2 0.05 -0.02 -0.11 -0.04 7.19 7.07 2z1iA1 GLU 119 H -0.31 0.77 0.36 -0.55 8.60 8.87 2z1iA1 GLU 119 HA -0.17 0.14 0.85 -0.75 4.29 4.35 2z1iA1 GLU 119 HB2 -0.11 -0.04 0.13 -0.04 2.09 2.03 2z1iA1 GLU 119 HB3 -0.02 -0.01 0.00 -0.04 1.99 1.92 2z1iA1 GLU 119 HG2 -0.09 0.10 -0.21 -0.04 2.34 2.10 2z1iA1 GLU 119 HG3 -0.15 0.07 -0.24 -0.04 2.34 1.98 2z1iA1 TRP 120 H -0.15 0.19 0.04 -0.55 7.97 7.51 2z1iA1 TRP 120 HA 0.08 0.17 0.74 -0.75 4.62 4.85 2z1iA1 TRP 120 HB2 0.01 0.02 0.11 -0.04 3.23 3.34 2z1iA1 TRP 120 HB3 -0.01 -0.03 0.03 -0.04 3.23 3.19 2z1iA1 TRP 120 HD1 -0.01 0.05 0.01 -0.04 7.22 7.23 2z1iA1 TRP 120 HE1 -0.08 0.07 -0.03 -0.04 10.20 10.12 2z1iA1 TRP 120 HE3 -0.02 0.09 0.02 -0.04 7.59 7.63 2z1iA1 TRP 120 HZ2 -0.79 0.06 -0.04 -0.04 7.44 6.62 2z1iA1 TRP 120 HZ3 -0.36 -0.08 -0.17 -0.04 7.13 6.47 2z1iA1 TRP 120 HH2 -1.68 0.04 -0.19 -0.04 7.19 5.31 2z1iA1 VAL 121 H 0.23 0.56 0.27 -0.55 8.24 8.75 2z1iA1 VAL 121 HA 0.02 0.18 0.66 -0.75 4.13 4.24 2z1iA1 VAL 121 HB 0.08 -0.14 -0.23 -0.04 2.12 1.79 2z1iA1 VAL 121 HG13 -0.42 -0.04 -0.38 -0.04 0.97 0.08 2z1iA1 VAL 121 HG23 -0.04 0.04 -0.15 -0.04 0.95 0.76 2z1iA1 LYS 122 H 0.03 0.29 0.03 -0.55 8.42 8.22 2z1iA1 LYS 122 HA 0.05 0.07 0.84 -0.75 4.32 4.52 2z1iA1 LYS 122 HB2 0.07 0.06 0.21 -0.04 1.87 2.17 2z1iA1 LYS 122 HB3 0.05 -0.01 0.10 -0.04 1.79 1.89 2z1iA1 LYS 122 HG2 0.06 -0.03 -0.10 -0.04 1.46 1.35 2z1iA1 LYS 122 HG3 0.09 0.06 -0.17 -0.04 1.46 1.40 2z1iA1 LYS 122 HD2 0.06 0.03 0.01 -0.04 1.69 1.76 2z1iA1 LYS 122 HD3 0.04 -0.01 0.00 -0.04 1.68 1.67 2z1iA1 LYS 122 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 2z1iA1 LYS 122 HE3 0.06 0.03 -0.04 -0.04 2.99 3.00 2z1iA1 GLY 123 H 0.00 0.11 -0.16 -0.55 8.43 7.83 2z1iA1 GLY 123 HA2 -0.04 -0.05 0.39 -0.51 4.01 3.80 2z1iA1 GLY 123 HA3 0.04 0.21 0.68 -0.51 4.01 4.44 2z1iA1 HIS 124 H -0.04 0.13 0.09 -0.55 8.41 8.05 2z1iA1 HIS 124 HA 0.04 0.09 0.27 -0.75 4.63 4.28 2z1iA1 HIS 124 HB2 0.06 0.01 0.03 -0.04 3.26 3.32 2z1iA1 HIS 124 HB3 0.07 0.01 -0.03 -0.04 3.20 3.21 2z1iA1 HIS 124 HD2 0.05 0.01 -0.02 -0.04 6.97 6.97 2z1iA1 HIS 124 HE1 0.07 -0.04 0.10 -0.04 7.75 7.84 2z1iA1 ALA 125 H 0.16 -0.00 -0.50 -0.55 8.40 7.50 2z1iA1 ALA 125 HA 0.11 -0.04 0.34 -0.75 4.34 4.01 2z1iA1 ALA 125 HB3 0.09 0.03 0.03 -0.04 1.41 1.52 2z1iA1 GLY 126 H 0.06 0.08 0.17 -0.55 8.43 8.20 2z1iA1 GLY 126 HA2 -0.05 -0.01 0.35 -0.51 4.01 3.78 2z1iA1 GLY 126 HA3 -0.10 0.19 0.66 -0.51 4.01 4.25 2z1iA1 HIS 127 H 0.17 0.67 -0.13 -0.55 8.41 8.58 2z1iA1 HIS 127 HA -0.00 0.21 0.88 -0.75 4.63 4.96 2z1iA1 HIS 127 HB2 0.05 -0.01 0.16 -0.04 3.26 3.42 2z1iA1 HIS 127 HB3 0.04 -0.14 0.07 -0.04 3.20 3.12 2z1iA1 HIS 127 HD2 0.12 -0.03 -0.08 -0.04 6.97 6.94 2z1iA1 HIS 127 HE1 0.08 0.06 -0.09 -0.04 7.75 7.76 2z1iA1 PRO 128 HA -0.04 0.04 0.40 -0.51 4.44 4.34 2z1iA1 PRO 128 HB2 -0.09 0.07 -0.02 -0.04 2.28 2.20 2z1iA1 PRO 128 HB3 -0.05 0.06 0.07 -0.04 2.02 2.06 2z1iA1 PRO 128 HG2 -0.14 -0.08 0.09 -0.04 2.03 1.86 2z1iA1 PRO 128 HG3 -0.07 0.12 0.04 -0.04 2.03 2.08 2z1iA1 PRO 128 HD2 -0.08 0.23 0.13 -0.04 3.68 3.92 2z1iA1 PRO 128 HD3 -0.06 0.14 -0.13 -0.04 3.65 3.56 2z1iA1 GLU 129 H -0.29 0.20 -0.12 -0.55 8.60 7.85 2z1iA1 GLU 129 HA -0.26 0.10 0.36 -0.75 4.29 3.73 2z1iA1 GLU 129 HB2 -1.41 -0.01 0.03 -0.04 2.09 0.65 2z1iA1 GLU 129 HB3 -1.01 0.04 -0.04 -0.04 1.99 0.94 2z1iA1 GLU 129 HG2 -1.03 0.07 -0.04 -0.04 2.34 1.30 2z1iA1 GLU 129 HG3 -0.41 0.02 -0.01 -0.04 2.34 1.89 2z1iA1 ASN 130 H -0.16 0.17 -0.25 -0.55 8.53 7.75 2z1iA1 ASN 130 HA -0.11 0.09 0.44 -0.75 4.76 4.43 2z1iA1 ASN 130 HB2 -0.18 0.16 0.11 -0.04 2.88 2.92 2z1iA1 ASN 130 HB3 -0.83 -0.05 0.04 -0.04 2.79 1.91 2z1iA1 ASN 130 HD21 0.20 0.32 0.06 -0.04 7.03 7.57 2z1iA1 ASN 130 HD22 0.07 0.16 0.19 -0.04 7.74 8.12 2z1iA1 GLU 131 H -0.13 0.43 -0.18 -0.55 8.60 8.17 2z1iA1 GLU 131 HA -0.00 -0.01 0.47 -0.75 4.29 3.99 2z1iA1 GLU 131 HB2 -0.02 0.15 0.12 -0.04 2.09 2.30 2z1iA1 GLU 131 HB3 0.03 -0.03 0.00 -0.04 1.99 1.95 2z1iA1 GLU 131 HG2 0.14 -0.12 -0.08 -0.04 2.34 2.25 2z1iA1 GLU 131 HG3 0.05 0.29 -0.05 -0.04 2.34 2.59 2z1iA1 ARG 132 H -0.08 0.53 -0.18 -0.55 8.46 8.17 2z1iA1 ARG 132 HA -0.02 0.02 0.39 -0.75 4.34 3.98 2z1iA1 ARG 132 HB2 -0.08 0.18 0.15 -0.04 1.90 2.10 2z1iA1 ARG 132 HB3 -0.03 -0.02 -0.04 -0.04 1.80 1.67 2z1iA1 ARG 132 HG2 -0.04 -0.02 -0.01 -0.04 1.67 1.56 2z1iA1 ARG 132 HG3 -0.06 0.07 0.01 -0.04 1.67 1.65 2z1iA1 ARG 132 HD2 -0.06 -0.02 -0.09 -0.04 3.22 3.00 2z1iA1 ARG 132 HD3 -0.11 -0.06 -0.12 -0.04 3.22 2.88 2z1iA1 CYS 133 H -0.04 0.41 -0.31 -0.55 8.50 8.01 2z1iA1 CYS 133 HA 0.05 0.03 0.31 -0.75 4.58 4.22 2z1iA1 CYS 133 HB2 0.01 0.12 -0.05 -0.04 2.97 3.02 2z1iA1 CYS 133 HB3 0.10 0.09 -0.18 -0.04 2.97 2.95 2z1iA1 ASP 134 H 0.01 0.45 -0.32 -0.55 8.40 7.99 2z1iA1 ASP 134 HA 0.12 -0.02 0.34 -0.75 4.63 4.31 2z1iA1 ASP 134 HB2 0.29 0.01 0.13 -0.04 2.71 3.10 2z1iA1 ASP 134 HB3 0.13 0.19 0.19 -0.04 2.70 3.17 2z1iA1 GLU 135 H 0.04 0.51 -0.16 -0.55 8.60 8.45 2z1iA1 GLU 135 HA 0.03 0.02 0.40 -0.75 4.29 3.99 2z1iA1 GLU 135 HB2 0.01 0.11 0.08 -0.04 2.09 2.25 2z1iA1 GLU 135 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 2z1iA1 GLU 135 HG2 0.03 0.10 0.03 -0.04 2.34 2.47 2z1iA1 GLU 135 HG3 0.01 -0.01 -0.03 -0.04 2.34 2.28 2z1iA1 LEU 136 H 0.02 0.46 -0.32 -0.55 8.37 7.99 2z1iA1 LEU 136 HA -0.00 0.04 0.38 -0.75 4.35 4.01 2z1iA1 LEU 136 HB2 0.04 0.05 0.19 -0.04 1.64 1.88 2z1iA1 LEU 136 HB3 0.02 -0.00 0.02 -0.04 1.64 1.64 2z1iA1 LEU 136 HG 0.01 0.07 0.01 -0.04 1.64 1.69 2z1iA1 LEU 136 HD13 0.03 -0.02 -0.13 -0.04 0.93 0.77 2z1iA1 LEU 136 HD23 -0.01 -0.01 -0.04 -0.04 0.89 0.79 2z1iA1 ALA 137 H 0.04 0.56 -0.31 -0.55 8.40 8.15 2z1iA1 ALA 137 HA -0.01 0.06 0.10 -0.75 4.34 3.74 2z1iA1 ALA 137 HB3 0.07 0.04 -0.19 -0.04 1.41 1.30 2z1iA1 ARG 138 H 0.03 0.60 -0.16 -0.55 8.46 8.37 2z1iA1 ARG 138 HA 0.02 -0.00 0.27 -0.75 4.34 3.88 2z1iA1 ARG 138 HB2 0.02 0.08 0.08 -0.04 1.90 2.05 2z1iA1 ARG 138 HB3 0.02 -0.01 -0.09 -0.04 1.80 1.68 2z1iA1 ARG 138 HG2 0.03 -0.04 -0.08 -0.04 1.67 1.54 2z1iA1 ARG 138 HG3 0.04 0.08 -0.01 -0.04 1.67 1.73 2z1iA1 ARG 138 HD2 0.03 -0.06 -0.06 -0.04 3.22 3.09 2z1iA1 ARG 138 HD3 0.03 0.00 -0.10 -0.04 3.22 3.11 2z1iA1 ALA 139 H 0.00 0.55 -0.36 -0.55 8.40 8.05 2z1iA1 ALA 139 HA -0.01 0.02 0.31 -0.75 4.34 3.90 2z1iA1 ALA 139 HB3 -0.01 0.03 0.03 -0.04 1.41 1.41 2z1iA1 ALA 140 H -0.03 0.39 -0.38 -0.55 8.40 7.84 2z1iA1 ALA 140 HA -0.06 0.11 0.33 -0.75 4.34 3.97 2z1iA1 ALA 140 HB3 -0.11 -0.03 -0.18 -0.04 1.41 1.05 2z1iA1 ALA 141 H -0.01 0.59 -0.24 -0.55 8.40 8.19 2z1iA1 ALA 141 HA 0.01 0.07 0.15 -0.75 4.34 3.82 2z1iA1 ALA 141 HB3 0.01 -0.01 -0.23 -0.04 1.41 1.15 2z1iA1 MET 142 H -0.01 0.33 -0.66 -0.55 8.47 7.59 2z1iA1 MET 142 HA -0.00 0.05 0.60 -0.75 4.52 4.41 2z1iA1 MET 142 HB2 -0.01 0.13 0.03 -0.04 2.15 2.26 2z1iA1 MET 142 HB3 -0.00 -0.07 0.07 -0.04 2.03 1.99 2z1iA1 MET 142 HG2 0.00 -0.06 -0.04 -0.04 2.63 2.49 2z1iA1 MET 142 HG3 0.00 0.17 -0.06 -0.04 2.56 2.63 2z1iA1 MET 142 HE3 0.01 -0.04 -0.10 -0.04 2.10 1.93 2z1iA1 ASN 143 H -0.02 0.38 -0.50 -0.55 8.53 7.85 2z1iA1 ASN 143 HA -0.02 0.12 0.73 -0.75 4.76 4.84 2z1iA1 ASN 143 HB2 -0.03 -0.04 0.17 -0.04 2.88 2.94 2z1iA1 ASN 143 HB3 -0.02 -0.06 0.12 -0.04 2.79 2.79 2z1iA1 ASN 143 HD21 -0.01 -0.11 -0.11 -0.04 7.03 6.75 2z1iA1 ASN 143 HD22 -0.02 0.56 0.02 -0.04 7.74 8.26 2z1iA1 PRO 144 HA -0.07 -0.07 0.40 -0.51 4.44 4.19 2z1iA1 PRO 144 HB2 -0.01 -0.11 -0.38 -0.04 2.28 1.73 2z1iA1 PRO 144 HB3 0.00 0.08 -0.28 -0.04 2.02 1.78 2z1iA1 PRO 144 HG2 -0.01 -0.02 -0.03 -0.04 2.03 1.93 2z1iA1 PRO 144 HG3 0.01 0.06 -0.02 -0.04 2.03 2.03 2z1iA1 PRO 144 HD2 -0.01 0.13 -0.18 -0.04 3.68 3.58 2z1iA1 PRO 144 HD3 -0.01 0.36 -0.28 -0.04 3.65 3.68 2z1iA1 THR 145 H -0.13 0.28 0.37 -0.55 8.28 8.25 2z1iA1 THR 145 HA -0.04 0.20 0.85 -0.75 4.39 4.63 2z1iA1 THR 145 HB -0.05 -0.04 0.16 -0.04 4.32 4.35 2z1iA1 THR 145 HG23 -0.05 0.06 -0.14 -0.04 1.22 1.05 2z1iA1 LEU 146 H -0.19 0.33 0.44 -0.55 8.37 8.40 2z1iA1 LEU 146 HA -0.07 0.29 1.11 -0.75 4.35 4.92 2z1iA1 LEU 146 HB2 -0.83 -0.06 -0.08 -0.04 1.64 0.63 2z1iA1 LEU 146 HB3 -0.17 -0.01 0.10 -0.04 1.64 1.51 2z1iA1 LEU 146 HG -0.30 -0.02 -0.02 -0.04 1.64 1.25 2z1iA1 LEU 146 HD13 -0.35 -0.00 -0.08 -0.04 0.93 0.45 2z1iA1 LEU 146 HD23 -0.08 0.07 -0.13 -0.04 0.89 0.71 2z1iA1 GLU 147 H 0.05 0.28 0.21 -0.55 8.60 8.60 2z1iA1 GLU 147 HA 0.14 0.05 0.92 -0.75 4.29 4.66 2z1iA1 GLU 147 HB2 0.07 0.02 0.12 -0.04 2.09 2.26 2z1iA1 GLU 147 HB3 0.09 0.03 -0.04 -0.04 1.99 2.02 2z1iA1 GLU 147 HG2 0.06 0.01 -0.02 -0.04 2.34 2.35 2z1iA1 GLU 147 HG3 0.04 0.02 -0.23 -0.04 2.34 2.13 2z1iA1 ASP 148 H 0.22 0.23 0.08 -0.55 8.40 8.38 2z1iA1 ASP 148 HA 0.16 0.13 0.66 -0.75 4.63 4.82 2z1iA1 ASP 148 HB2 -0.16 0.02 0.03 -0.04 2.71 2.56 2z1iA1 ASP 148 HB3 0.08 0.22 0.29 -0.04 2.70 3.24 2z1iA1 THR 149 H 0.11 0.42 0.05 -0.55 8.28 8.30 2z1iA1 THR 149 HA 0.06 0.10 0.27 -0.75 4.39 4.06 2z1iA1 THR 149 HB 0.05 0.05 0.08 -0.04 4.32 4.46 2z1iA1 THR 149 HG23 0.05 0.01 -0.00 -0.04 1.22 1.23 2z1iA1 GLY 150 H 0.04 0.01 -0.33 -0.55 8.43 7.60 2z1iA1 GLY 150 HA2 0.01 0.15 0.43 -0.51 4.01 4.09 2z1iA1 GLY 150 HA3 0.01 -0.06 0.22 -0.51 4.01 3.67 2z1iA1 TYR 151 H 0.13 0.28 -0.39 -0.55 8.29 7.77 2z1iA1 TYR 151 HA -0.03 0.05 0.38 -0.75 4.56 4.21 2z1iA1 TYR 151 HB2 -0.05 -0.18 0.06 -0.04 3.06 2.85 2z1iA1 TYR 151 HB3 -0.02 0.26 0.17 -0.04 2.98 3.34 2z1iA1 TYR 151 HD2 -0.02 0.03 -0.02 -0.04 7.15 7.11 2z1iA1 TYR 151 HE2 -0.01 0.00 -0.08 -0.04 6.85 6.72