============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 8 1.000 20.213 49.612 -25.189 -99.200 -91.000 PHE 20 1.000 29.405 40.822 -30.043 -99.200 -91.000 TRP 32 1.040 28.275 59.175 -29.690 -99.200 -91.000 TRP6 32 1.020 27.698 57.122 -30.723 -99.200 -91.000 TRP 46 1.040 28.189 38.045 -26.136 -99.200 -91.000 TRP6 46 1.020 29.974 38.397 -24.629 -99.200 -91.000 TYR 60 0.840 21.320 51.574 -29.458 -99.200 -91.000 TYR 62 0.840 24.529 46.761 -29.640 -99.200 -91.000 PHE 63 1.000 33.412 49.293 -28.161 -99.200 -91.000 TYR 66 0.840 40.307 41.661 -27.355 -99.200 -91.000 PHE 67 1.000 34.602 46.886 -22.119 -99.200 -91.000 HIS 82 0.900 38.844 42.760 -33.796 -99.200 -91.000 TRP 84 1.040 33.628 51.811 -33.283 -99.200 -91.000 TRP6 84 1.020 32.086 52.506 -31.624 -99.200 -91.000 HIS 87 0.900 22.253 49.589 -38.124 -99.200 -91.000 PHE 105 1.000 29.557 43.834 -33.863 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z0bB1 SER 6 HA 0.00 0.10 0.18 -0.75 4.49 4.02 2z0bB1 SER 6 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2z0bB1 SER 6 HB3 0.00 -0.02 0.04 -0.04 3.93 3.92 2z0bB1 GLY 7 H 0.00 0.13 0.02 -0.55 8.43 8.04 2z0bB1 GLY 7 HA2 0.00 0.05 0.39 -0.51 4.01 3.94 2z0bB1 GLY 7 HA3 -0.00 0.00 0.35 -0.51 4.01 3.85 2z0bB1 PRO 8 HA -0.00 0.22 0.78 -0.51 4.44 4.92 2z0bB1 PRO 8 HB2 -0.00 0.01 -0.05 -0.04 2.28 2.19 2z0bB1 PRO 8 HB3 -0.00 0.03 0.04 -0.04 2.02 2.04 2z0bB1 PRO 8 HG2 -0.00 0.02 0.10 -0.04 2.03 2.10 2z0bB1 PRO 8 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 2z0bB1 PRO 8 HD2 -0.00 0.07 0.21 -0.04 3.68 3.92 2z0bB1 PRO 8 HD3 -0.00 0.09 0.22 -0.04 3.65 3.92 2z0bB1 SER 9 H -0.00 0.76 0.28 -0.55 8.46 8.96 2z0bB1 SER 9 HA -0.02 0.24 0.96 -0.75 4.49 4.92 2z0bB1 SER 9 HB2 -0.01 -0.02 -0.23 -0.04 3.95 3.64 2z0bB1 SER 9 HB3 -0.01 -0.06 -0.10 -0.04 3.93 3.72 2z0bB1 GLN 10 H -0.02 0.81 0.28 -0.55 8.47 8.99 2z0bB1 GLN 10 HA -0.02 0.06 0.60 -0.75 4.36 4.25 2z0bB1 GLN 10 HB2 -0.02 -0.00 0.09 -0.04 2.15 2.18 2z0bB1 GLN 10 HB3 -0.03 -0.01 0.29 -0.04 2.02 2.23 2z0bB1 GLN 10 HG2 -0.03 -0.02 -0.21 -0.04 2.40 2.10 2z0bB1 GLN 10 HG3 -0.01 -0.00 -0.14 -0.04 2.39 2.20 2z0bB1 GLN 10 HE21 -0.01 -0.02 -0.03 -0.04 6.97 6.87 2z0bB1 GLN 10 HE22 -0.02 0.04 -0.00 -0.04 7.69 7.67 2z0bB1 VAL 11 H -0.04 0.83 0.39 -0.55 8.24 8.87 2z0bB1 VAL 11 HA -0.17 0.20 1.02 -0.75 4.13 4.42 2z0bB1 VAL 11 HB -0.14 0.04 0.09 -0.04 2.12 2.07 2z0bB1 VAL 11 HG13 -0.78 -0.03 -0.26 -0.04 0.97 -0.14 2z0bB1 VAL 11 HG23 -0.09 0.02 -0.24 -0.04 0.95 0.61 2z0bB1 ALA 12 H -0.21 0.72 0.40 -0.55 8.40 8.77 2z0bB1 ALA 12 HA -0.04 0.29 1.05 -0.75 4.34 4.88 2z0bB1 ALA 12 HB3 -0.06 -0.02 0.07 -0.04 1.41 1.37 2z0bB1 PHE 13 H 0.18 0.68 0.37 -0.55 8.34 9.01 2z0bB1 PHE 13 HA 0.03 0.12 0.94 -0.75 4.62 4.96 2z0bB1 PHE 13 HB2 0.03 0.02 0.12 -0.04 3.15 3.28 2z0bB1 PHE 13 HB3 0.19 -0.00 -0.06 -0.04 3.06 3.15 2z0bB1 PHE 13 HD2 -0.13 0.07 -0.07 -0.04 7.28 7.11 2z0bB1 PHE 13 HE2 -0.47 0.01 -0.16 -0.04 7.38 6.71 2z0bB1 PHE 13 HZ -0.34 -0.01 -0.18 -0.04 7.32 6.75 2z0bB1 GLU 14 H 0.17 0.48 0.38 -0.55 8.60 9.08 2z0bB1 GLU 14 HA 0.09 0.42 1.14 -0.75 4.29 5.19 2z0bB1 GLU 14 HB2 0.03 -0.05 0.16 -0.04 2.09 2.19 2z0bB1 GLU 14 HB3 0.03 0.00 0.03 -0.04 1.99 2.01 2z0bB1 GLU 14 HG2 0.04 0.06 -0.14 -0.04 2.34 2.26 2z0bB1 GLU 14 HG3 0.03 -0.08 -0.55 -0.04 2.34 1.71 2z0bB1 ILE 15 H -0.00 0.63 0.35 -0.55 8.25 8.68 2z0bB1 ILE 15 HA -0.14 0.10 0.47 -0.75 4.18 3.86 2z0bB1 ILE 15 HB -0.77 -0.02 -0.31 -0.04 1.89 0.76 2z0bB1 ILE 15 HG12 -0.35 0.11 -0.12 -0.04 1.49 1.09 2z0bB1 ILE 15 HG13 -0.23 0.06 -0.40 -0.04 1.21 0.60 2z0bB1 ILE 15 HG23 -0.78 -0.00 -0.24 -0.04 0.93 -0.13 2z0bB1 ILE 15 HD13 -0.42 -0.02 -0.21 -0.04 0.88 0.19 2z0bB1 ARG 16 H -0.11 0.60 0.37 -0.55 8.46 8.76 2z0bB1 ARG 16 HA 0.12 0.25 1.01 -0.75 4.34 4.97 2z0bB1 ARG 16 HB2 0.02 -0.04 0.05 -0.04 1.90 1.89 2z0bB1 ARG 16 HB3 0.09 0.00 0.09 -0.04 1.80 1.94 2z0bB1 ARG 16 HG2 0.05 0.02 0.01 -0.04 1.67 1.71 2z0bB1 ARG 16 HG3 0.07 0.05 -0.05 -0.04 1.67 1.71 2z0bB1 ARG 16 HD2 0.00 -0.08 -0.12 -0.04 3.22 2.97 2z0bB1 ARG 16 HD3 0.01 -0.01 -0.08 -0.04 3.22 3.10 2z0bB1 GLY 17 H 0.23 0.36 0.16 -0.55 8.43 8.64 2z0bB1 GLY 17 HA2 0.15 -0.01 0.36 -0.51 4.01 3.99 2z0bB1 GLY 17 HA3 0.24 0.09 0.54 -0.51 4.01 4.37 2z0bB1 THR 18 H 0.15 0.11 0.14 -0.55 8.28 8.13 2z0bB1 THR 18 HA 0.08 0.18 0.69 -0.75 4.39 4.59 2z0bB1 THR 18 HB 0.07 -0.02 0.05 -0.04 4.32 4.38 2z0bB1 THR 18 HG23 0.07 -0.01 0.02 -0.04 1.22 1.26 2z0bB1 LEU 19 H -0.02 0.24 0.18 -0.55 8.37 8.22 2z0bB1 LEU 19 HA -0.22 0.08 0.76 -0.75 4.35 4.21 2z0bB1 LEU 19 HB2 -0.17 0.05 -0.05 -0.04 1.64 1.43 2z0bB1 LEU 19 HB3 -0.35 0.07 -0.06 -0.04 1.64 1.25 2z0bB1 LEU 19 HG -0.79 -0.02 -0.73 -0.04 1.64 0.06 2z0bB1 LEU 19 HD13 -1.24 0.07 -0.21 -0.04 0.93 -0.49 2z0bB1 LEU 19 HD23 -1.30 -0.02 -0.22 -0.04 0.89 -0.69 2z0bB1 LEU 20 H -0.15 0.07 0.09 -0.55 8.37 7.84 2z0bB1 LEU 20 HA -0.01 0.13 0.60 -0.75 4.35 4.31 2z0bB1 LEU 20 HB2 -0.03 -0.03 0.06 -0.04 1.64 1.60 2z0bB1 LEU 20 HB3 0.02 0.09 0.11 -0.04 1.64 1.82 2z0bB1 LEU 20 HG -0.03 -0.05 -0.03 -0.04 1.64 1.49 2z0bB1 LEU 20 HD13 -0.12 0.00 -0.01 -0.04 0.93 0.75 2z0bB1 LEU 20 HD23 0.00 0.01 0.01 -0.04 0.89 0.86 2z0bB1 PRO 21 HA 0.04 0.05 0.52 -0.51 4.44 4.54 2z0bB1 PRO 21 HB2 0.03 0.01 0.12 -0.04 2.28 2.39 2z0bB1 PRO 21 HB3 0.03 0.04 0.10 -0.04 2.02 2.14 2z0bB1 PRO 21 HG2 0.01 0.02 0.10 -0.04 2.03 2.12 2z0bB1 PRO 21 HG3 0.02 0.06 0.11 -0.04 2.03 2.18 2z0bB1 PRO 21 HD2 0.02 0.07 0.21 -0.04 3.68 3.94 2z0bB1 PRO 21 HD3 0.01 0.14 0.22 -0.04 3.65 3.97 2z0bB1 GLY 22 H 0.06 0.17 0.21 -0.55 8.43 8.32 2z0bB1 GLY 22 HA2 0.09 0.01 0.36 -0.51 4.01 3.96 2z0bB1 GLY 22 HA3 0.13 0.03 0.41 -0.51 4.01 4.07 2z0bB1 GLU 23 H -0.02 0.35 -0.62 -0.55 8.60 7.77 2z0bB1 GLU 23 HA -0.61 0.11 0.52 -0.75 4.29 3.56 2z0bB1 GLU 23 HB2 -0.32 -0.04 -0.06 -0.04 2.09 1.63 2z0bB1 GLU 23 HB3 -0.36 -0.05 0.04 -0.04 1.99 1.58 2z0bB1 GLU 23 HG2 -0.63 0.09 0.08 -0.04 2.34 1.85 2z0bB1 GLU 23 HG3 -1.15 -0.01 -0.03 -0.04 2.34 1.11 2z0bB1 VAL 24 H -0.47 0.63 0.42 -0.55 8.24 8.27 2z0bB1 VAL 24 HA -1.18 0.20 0.85 -0.75 4.13 3.25 2z0bB1 VAL 24 HB -0.34 0.09 0.15 -0.04 2.12 1.98 2z0bB1 VAL 24 HG13 0.09 0.04 -0.14 -0.04 0.97 0.91 2z0bB1 VAL 24 HG23 -0.18 -0.01 -0.18 -0.04 0.95 0.54 2z0bB1 PHE 25 H -1.31 0.20 0.13 -0.55 8.34 6.80 2z0bB1 PHE 25 HA -0.53 0.25 1.03 -0.75 4.62 4.61 2z0bB1 PHE 25 HB2 -0.57 -0.02 0.02 -0.04 3.15 2.54 2z0bB1 PHE 25 HB3 -0.30 -0.00 -0.05 -0.04 3.06 2.67 2z0bB1 PHE 25 HD2 -1.13 0.06 -0.14 -0.04 7.28 6.02 2z0bB1 PHE 25 HE2 -1.06 0.05 -0.20 -0.04 7.38 6.13 2z0bB1 PHE 25 HZ -0.35 -0.12 -0.33 -0.04 7.32 6.48 2z0bB1 ALA 26 H -0.26 0.69 0.37 -0.55 8.40 8.66 2z0bB1 ALA 26 HA -0.18 0.20 0.92 -0.75 4.34 4.52 2z0bB1 ALA 26 HB3 -0.67 -0.01 -0.28 -0.04 1.41 0.41 2z0bB1 ILE 27 H -0.12 0.75 0.25 -0.55 8.25 8.58 2z0bB1 ILE 27 HA -0.17 0.20 1.06 -0.75 4.18 4.51 2z0bB1 ILE 27 HB -0.15 -0.02 -0.11 -0.04 1.89 1.57 2z0bB1 ILE 27 HG12 -0.48 -0.01 -0.27 -0.04 1.49 0.69 2z0bB1 ILE 27 HG13 -0.62 0.02 -0.10 -0.04 1.21 0.47 2z0bB1 ILE 27 HG23 -0.18 0.04 0.01 -0.04 0.93 0.76 2z0bB1 ILE 27 HD13 -1.46 -0.02 -0.16 -0.04 0.88 -0.80 2z0bB1 CYS 28 H 0.03 0.66 0.34 -0.55 8.50 8.98 2z0bB1 CYS 28 HA -0.02 0.35 0.92 -0.75 4.58 5.08 2z0bB1 CYS 28 HB2 0.44 -0.04 -0.25 -0.04 2.97 3.08 2z0bB1 CYS 28 HB3 0.76 -0.04 -0.04 -0.04 2.97 3.61 2z0bB1 GLY 29 H -0.36 0.62 0.22 -0.55 8.43 8.37 2z0bB1 GLY 29 HA2 -1.96 0.14 0.74 -0.51 4.01 2.42 2z0bB1 GLY 29 HA3 -0.61 0.05 0.39 -0.51 4.01 3.34 2z0bB1 SER 30 H -0.49 0.64 0.28 -0.55 8.46 8.34 2z0bB1 SER 30 HA -0.43 0.11 0.27 -0.75 4.49 3.68 2z0bB1 SER 30 HB2 0.13 0.05 0.23 -0.04 3.95 4.32 2z0bB1 SER 30 HB3 0.22 0.04 0.15 -0.04 3.93 4.31 2z0bB1 CYS 31 H -0.22 0.17 -0.27 -0.55 8.50 7.63 2z0bB1 CYS 31 HA -0.04 0.26 0.63 -0.75 4.58 4.68 2z0bB1 CYS 31 HB2 -0.03 -0.05 0.20 -0.04 2.97 3.05 2z0bB1 CYS 31 HB3 -0.03 0.20 -0.08 -0.04 2.97 3.02 2z0bB1 ASP 32 H -0.02 0.23 0.16 -0.55 8.40 8.22 2z0bB1 ASP 32 HA -0.01 0.12 0.42 -0.75 4.63 4.41 2z0bB1 ASP 32 HB2 -0.01 -0.02 0.15 -0.04 2.71 2.79 2z0bB1 ASP 32 HB3 -0.00 0.09 0.01 -0.04 2.70 2.76 2z0bB1 ALA 33 H -0.03 0.05 -0.13 -0.55 8.40 7.75 2z0bB1 ALA 33 HA -0.01 0.15 0.45 -0.75 4.34 4.17 2z0bB1 ALA 33 HB3 -0.02 0.00 0.04 -0.04 1.41 1.39 2z0bB1 LEU 34 H -0.09 0.02 -0.43 -0.55 8.37 7.32 2z0bB1 LEU 34 HA -0.10 0.33 0.81 -0.75 4.35 4.63 2z0bB1 LEU 34 HB2 -0.25 -0.17 -0.13 -0.04 1.64 1.05 2z0bB1 LEU 34 HB3 -0.27 -0.09 0.01 -0.04 1.64 1.26 2z0bB1 LEU 34 HG -0.16 -0.07 -0.31 -0.04 1.64 1.06 2z0bB1 LEU 34 HD13 -0.34 -0.00 -0.23 -0.04 0.93 0.31 2z0bB1 LEU 34 HD23 -0.29 0.06 -0.23 -0.04 0.89 0.39 2z0bB1 GLY 35 H -0.05 0.24 -0.35 -0.55 8.43 7.72 2z0bB1 GLY 35 HA2 0.01 0.09 0.28 -0.51 4.01 3.89 2z0bB1 GLY 35 HA3 0.03 0.16 0.23 -0.51 4.01 3.91 2z0bB1 ASN 36 H -0.11 0.39 -0.05 -0.55 8.53 8.21 2z0bB1 ASN 36 HA -0.10 -0.02 0.30 -0.75 4.76 4.18 2z0bB1 ASN 36 HB2 0.05 0.11 -0.14 -0.04 2.88 2.85 2z0bB1 ASN 36 HB3 0.08 -0.00 0.12 -0.04 2.79 2.94 2z0bB1 ASN 36 HD21 0.01 -0.09 -0.18 -0.04 7.03 6.73 2z0bB1 ASN 36 HD22 0.02 0.07 -0.21 -0.04 7.74 7.58 2z0bB1 TRP 37 H -0.27 0.40 -0.14 -0.55 7.97 7.41 2z0bB1 TRP 37 HA 0.15 -0.04 0.09 -0.75 4.62 4.07 2z0bB1 TRP 37 HB2 0.02 0.18 -0.16 -0.04 3.23 3.23 2z0bB1 TRP 37 HB3 0.01 -0.03 0.08 -0.04 3.23 3.25 2z0bB1 TRP 37 HD1 0.00 0.04 -0.26 -0.04 7.22 6.96 2z0bB1 TRP 37 HE1 -0.01 -0.01 -0.10 -0.04 10.20 10.04 2z0bB1 TRP 37 HE3 0.06 0.01 -0.14 -0.04 7.59 7.48 2z0bB1 TRP 37 HZ2 -0.03 -0.04 -0.20 -0.04 7.44 7.14 2z0bB1 TRP 37 HZ3 0.01 -0.01 -0.09 -0.04 7.13 6.99 2z0bB1 TRP 37 HH2 -0.05 -0.04 -0.27 -0.04 7.19 6.79 2z0bB1 ASN 38 H 0.16 0.51 -0.71 -0.55 8.53 7.94 2z0bB1 ASN 38 HA 0.17 0.12 0.67 -0.75 4.76 4.97 2z0bB1 ASN 38 HB2 0.10 0.06 0.07 -0.04 2.88 3.07 2z0bB1 ASN 38 HB3 0.09 0.20 0.18 -0.04 2.79 3.23 2z0bB1 ASN 38 HD21 0.05 -0.01 -0.03 -0.04 7.03 6.99 2z0bB1 ASN 38 HD22 0.06 0.06 -0.00 -0.04 7.74 7.82 2z0bB1 PRO 39 HA 0.26 0.08 0.26 -0.51 4.44 4.52 2z0bB1 PRO 39 HB2 -0.11 0.04 -0.10 -0.04 2.28 2.07 2z0bB1 PRO 39 HB3 -0.40 0.01 -0.03 -0.04 2.02 1.55 2z0bB1 PRO 39 HG2 0.08 0.03 0.05 -0.04 2.03 2.14 2z0bB1 PRO 39 HG3 0.34 0.07 0.02 -0.04 2.03 2.42 2z0bB1 PRO 39 HD2 0.11 0.03 0.21 -0.04 3.68 3.99 2z0bB1 PRO 39 HD3 0.23 0.45 0.35 -0.04 3.65 4.64 2z0bB1 GLN 40 H 0.05 0.10 -0.26 -0.55 8.47 7.82 2z0bB1 GLN 40 HA -0.04 0.06 0.46 -0.75 4.36 4.08 2z0bB1 GLN 40 HB2 0.03 -0.01 -0.01 -0.04 2.15 2.13 2z0bB1 GLN 40 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 2z0bB1 GLN 40 HG2 0.01 -0.04 0.05 -0.04 2.40 2.37 2z0bB1 GLN 40 HG3 0.00 0.01 0.05 -0.04 2.39 2.41 2z0bB1 GLN 40 HE21 -0.07 0.67 0.19 -0.04 6.97 7.71 2z0bB1 GLN 40 HE22 -0.04 -0.08 0.00 -0.04 7.69 7.53 2z0bB1 ASN 41 H 0.09 0.35 -0.46 -0.55 8.53 7.96 2z0bB1 ASN 41 HA 0.08 0.20 0.86 -0.75 4.76 5.15 2z0bB1 ASN 41 HB2 0.07 0.12 0.14 -0.04 2.88 3.16 2z0bB1 ASN 41 HB3 0.05 -0.05 0.18 -0.04 2.79 2.93 2z0bB1 ASN 41 HD21 0.04 -0.04 -0.02 -0.04 7.03 6.96 2z0bB1 ASN 41 HD22 0.04 0.03 0.01 -0.04 7.74 7.79 2z0bB1 ALA 42 H 0.17 0.24 -0.39 -0.55 8.40 7.87 2z0bB1 ALA 42 HA 0.11 0.12 0.44 -0.75 4.34 4.25 2z0bB1 ALA 42 HB3 0.30 -0.03 -0.13 -0.04 1.41 1.51 2z0bB1 VAL 43 H 0.01 0.55 0.27 -0.55 8.24 8.53 2z0bB1 VAL 43 HA 0.05 0.16 0.83 -0.75 4.13 4.42 2z0bB1 VAL 43 HB -0.05 -0.10 0.14 -0.04 2.12 2.08 2z0bB1 VAL 43 HG13 -0.02 0.01 -0.11 -0.04 0.97 0.81 2z0bB1 VAL 43 HG23 -0.00 0.01 0.02 -0.04 0.95 0.93 2z0bB1 ALA 44 H -0.26 0.17 0.09 -0.55 8.40 7.86 2z0bB1 ALA 44 HA -0.44 0.05 0.62 -0.75 4.34 3.80 2z0bB1 ALA 44 HB3 -1.14 0.02 0.03 -0.04 1.41 0.28 2z0bB1 LEU 45 H -0.07 0.69 0.35 -0.55 8.37 8.80 2z0bB1 LEU 45 HA 0.10 0.07 0.44 -0.75 4.35 4.20 2z0bB1 LEU 45 HB2 0.22 0.07 -0.03 -0.04 1.64 1.87 2z0bB1 LEU 45 HB3 0.42 -0.05 -0.22 -0.04 1.64 1.75 2z0bB1 LEU 45 HG 0.18 -0.03 -0.33 -0.04 1.64 1.43 2z0bB1 LEU 45 HD13 0.12 -0.01 -0.35 -0.04 0.93 0.65 2z0bB1 LEU 45 HD23 0.14 -0.01 -0.33 -0.04 0.89 0.65 2z0bB1 LEU 46 H 0.11 0.75 0.32 -0.55 8.37 9.00 2z0bB1 LEU 46 HA 0.03 0.20 0.88 -0.75 4.35 4.70 2z0bB1 LEU 46 HB2 -0.03 0.02 0.17 -0.04 1.64 1.77 2z0bB1 LEU 46 HB3 -0.10 0.06 0.02 -0.04 1.64 1.58 2z0bB1 LEU 46 HG -0.03 0.03 -0.01 -0.04 1.64 1.59 2z0bB1 LEU 46 HD13 -0.00 -0.01 -0.00 -0.04 0.93 0.87 2z0bB1 LEU 46 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.81 2z0bB1 PRO 47 HA -1.27 0.19 0.55 -0.51 4.44 3.40 2z0bB1 PRO 47 HB2 -0.59 0.03 0.07 -0.04 2.28 1.75 2z0bB1 PRO 47 HB3 -1.57 0.11 0.08 -0.04 2.02 0.61 2z0bB1 PRO 47 HG2 -0.34 -0.04 0.18 -0.04 2.03 1.79 2z0bB1 PRO 47 HG3 -0.43 0.04 0.12 -0.04 2.03 1.72 2z0bB1 PRO 47 HD2 -0.23 0.04 0.26 -0.04 3.68 3.71 2z0bB1 PRO 47 HD3 -0.49 0.18 0.20 -0.04 3.65 3.50 2z0bB1 GLU 48 H -0.37 0.78 0.20 -0.55 8.60 8.67 2z0bB1 GLU 48 HA -0.16 0.17 0.66 -0.75 4.29 4.21 2z0bB1 GLU 48 HB2 -0.10 0.00 -0.10 -0.04 2.09 1.86 2z0bB1 GLU 48 HB3 -0.10 0.07 -0.02 -0.04 1.99 1.89 2z0bB1 GLU 48 HG2 -0.07 -0.02 0.02 -0.04 2.34 2.24 2z0bB1 GLU 48 HG3 -0.07 -0.01 -0.00 -0.04 2.34 2.22 2z0bB1 SER 54 HA -0.05 -0.06 0.21 -0.75 4.49 3.84 2z0bB1 SER 54 HB2 -0.13 0.13 2.27 -0.04 3.95 6.17 2z0bB1 SER 54 HB3 -0.16 -0.09 -3.33 -0.04 3.93 0.30 2z0bB1 LEU 56 HA 0.13 -0.06 0.35 -0.75 4.35 4.02 2z0bB1 LEU 56 HB2 0.02 -0.07 0.09 -0.04 1.64 1.64 2z0bB1 LEU 56 HB3 -0.03 0.09 0.10 -0.04 1.64 1.76 2z0bB1 LEU 56 HG 0.01 0.04 -0.32 -0.04 1.64 1.32 2z0bB1 LEU 56 HD13 0.03 -0.02 -0.08 -0.04 0.93 0.82 2z0bB1 LEU 56 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 2z0bB1 TRP 57 H 0.28 0.49 0.32 -0.55 7.97 8.52 2z0bB1 TRP 57 HA 0.01 0.25 0.90 -0.75 4.62 5.02 2z0bB1 TRP 57 HB2 0.05 0.03 0.11 -0.04 3.23 3.38 2z0bB1 TRP 57 HB3 0.07 -0.07 -0.13 -0.04 3.23 3.05 2z0bB1 TRP 57 HD1 0.17 -0.07 0.03 -0.04 7.22 7.31 2z0bB1 TRP 57 HE1 0.05 0.19 0.03 -0.04 10.20 10.42 2z0bB1 TRP 57 HE3 -0.01 -0.03 -0.59 -0.04 7.59 6.92 2z0bB1 TRP 57 HZ2 -0.10 0.04 0.02 -0.04 7.44 7.35 2z0bB1 TRP 57 HZ3 -0.11 0.14 0.06 -0.04 7.13 7.18 2z0bB1 TRP 57 HH2 -0.11 0.03 0.04 -0.04 7.19 7.11 2z0bB1 LYS 58 H 0.11 0.76 0.32 -0.55 8.42 9.05 2z0bB1 LYS 58 HA 0.13 0.36 1.09 -0.75 4.32 5.14 2z0bB1 LYS 58 HB2 0.03 -0.02 -0.27 -0.04 1.87 1.57 2z0bB1 LYS 58 HB3 0.01 0.01 -0.02 -0.04 1.79 1.74 2z0bB1 LYS 58 HG2 0.05 0.07 -0.07 -0.04 1.46 1.47 2z0bB1 LYS 58 HG3 0.01 -0.05 -0.16 -0.04 1.46 1.23 2z0bB1 LYS 58 HD2 0.01 -0.01 -0.39 -0.04 1.69 1.26 2z0bB1 LYS 58 HD3 0.01 -0.06 -0.26 -0.04 1.68 1.33 2z0bB1 LYS 58 HE2 -0.01 -0.02 -0.12 -0.04 2.99 2.80 2z0bB1 LYS 58 HE3 -0.02 0.03 -0.11 -0.04 2.99 2.85 2z0bB1 ALA 59 H 0.13 0.58 0.31 -0.55 8.40 8.89 2z0bB1 ALA 59 HA 0.05 0.13 0.81 -0.75 4.34 4.58 2z0bB1 ALA 59 HB3 0.09 0.01 -0.07 -0.04 1.41 1.40 2z0bB1 THR 60 H 0.03 0.21 0.12 -0.55 8.28 8.09 2z0bB1 THR 60 HA 0.03 0.21 0.96 -0.75 4.39 4.84 2z0bB1 THR 60 HB 0.00 0.00 0.12 -0.04 4.32 4.41 2z0bB1 THR 60 HG23 -0.01 -0.01 -0.25 -0.04 1.22 0.91 2z0bB1 ILE 61 H 0.06 0.86 0.33 -0.55 8.25 8.94 2z0bB1 ILE 61 HA 0.03 0.14 0.92 -0.75 4.18 4.52 2z0bB1 ILE 61 HB 0.19 0.01 0.01 -0.04 1.89 2.05 2z0bB1 ILE 61 HG12 0.01 0.09 -0.12 -0.04 1.49 1.43 2z0bB1 ILE 61 HG13 0.06 -0.11 -0.78 -0.04 1.21 0.34 2z0bB1 ILE 61 HG23 0.01 -0.01 -0.24 -0.04 0.93 0.66 2z0bB1 ILE 61 HD13 -0.00 0.00 -0.15 -0.04 0.88 0.69 2z0bB1 VAL 62 H 0.01 0.18 0.16 -0.55 8.24 8.04 2z0bB1 VAL 62 HA 0.00 0.23 0.84 -0.75 4.13 4.44 2z0bB1 VAL 62 HB 0.00 -0.02 0.14 -0.04 2.12 2.20 2z0bB1 VAL 62 HG13 -0.00 0.00 -0.16 -0.04 0.97 0.77 2z0bB1 VAL 62 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.86 2z0bB1 LEU 63 H 0.00 0.76 0.39 -0.55 8.37 8.97 2z0bB1 LEU 63 HA 0.01 0.09 0.86 -0.75 4.35 4.56 2z0bB1 LEU 63 HB2 0.02 0.04 -0.02 -0.04 1.64 1.63 2z0bB1 LEU 63 HB3 0.02 -0.01 0.09 -0.04 1.64 1.70 2z0bB1 LEU 63 HG 0.07 0.07 -0.23 -0.04 1.64 1.51 2z0bB1 LEU 63 HD13 0.12 -0.00 -0.11 -0.04 0.93 0.90 2z0bB1 LEU 63 HD23 0.00 0.01 -0.21 -0.04 0.89 0.66 2z0bB1 SER 64 H 0.01 0.09 0.13 -0.55 8.46 8.15 2z0bB1 SER 64 HA 0.00 0.20 0.80 -0.75 4.49 4.75 2z0bB1 SER 64 HB2 0.01 -0.08 0.13 -0.04 3.95 3.96 2z0bB1 SER 64 HB3 0.01 0.18 -0.00 -0.04 3.93 4.07 2z0bB1 ARG 65 H 0.00 0.59 0.10 -0.55 8.46 8.60 2z0bB1 ARG 65 HA 0.00 -0.01 0.29 -0.75 4.34 3.87 2z0bB1 ARG 65 HB2 -0.00 -0.03 -0.30 -0.04 1.90 1.53 2z0bB1 ARG 65 HB3 0.00 0.06 -0.12 -0.04 1.80 1.71 2z0bB1 ARG 65 HG2 0.00 0.08 -0.26 -0.04 1.67 1.45 2z0bB1 ARG 65 HG3 -0.00 -0.16 -0.40 -0.04 1.67 1.06 2z0bB1 ARG 65 HD2 0.00 0.16 -0.13 -0.04 3.22 3.21 2z0bB1 ARG 65 HD3 -0.00 0.00 -0.17 -0.04 3.22 3.02 2z0bB1 GLY 66 H 0.01 0.88 0.25 -0.55 8.43 9.02 2z0bB1 GLY 66 HA2 0.01 -0.02 0.28 -0.51 4.01 3.77 2z0bB1 GLY 66 HA3 0.01 0.08 0.47 -0.51 4.01 4.07 2z0bB1 VAL 67 H 0.02 0.37 -0.36 -0.55 8.24 7.72 2z0bB1 VAL 67 HA 0.02 0.08 0.76 -0.75 4.13 4.24 2z0bB1 VAL 67 HB 0.02 0.04 0.06 -0.04 2.12 2.20 2z0bB1 VAL 67 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 2z0bB1 VAL 67 HG23 0.01 0.03 -0.15 -0.04 0.95 0.80 2z0bB1 SER 68 H 0.03 0.13 0.17 -0.55 8.46 8.24 2z0bB1 SER 68 HA 0.05 0.12 0.54 -0.75 4.49 4.45 2z0bB1 SER 68 HB2 0.04 0.01 0.06 -0.04 3.95 4.02 2z0bB1 SER 68 HB3 0.04 -0.02 0.13 -0.04 3.93 4.04 2z0bB1 VAL 69 H 0.08 0.57 0.34 -0.55 8.24 8.68 2z0bB1 VAL 69 HA 0.05 0.13 0.90 -0.75 4.13 4.45 2z0bB1 VAL 69 HB 0.07 0.09 0.11 -0.04 2.12 2.35 2z0bB1 VAL 69 HG13 -0.02 -0.05 -0.24 -0.04 0.97 0.62 2z0bB1 VAL 69 HG23 0.01 0.03 -0.23 -0.04 0.95 0.73 2z0bB1 GLN 70 H 0.08 0.13 0.20 -0.55 8.47 8.34 2z0bB1 GLN 70 HA 0.12 0.33 1.08 -0.75 4.36 5.13 2z0bB1 GLN 70 HB2 0.35 -0.09 0.12 -0.04 2.15 2.50 2z0bB1 GLN 70 HB3 0.32 0.09 0.04 -0.04 2.02 2.43 2z0bB1 GLN 70 HG2 0.13 0.03 -0.04 -0.04 2.40 2.48 2z0bB1 GLN 70 HG3 0.10 0.06 -0.09 -0.04 2.39 2.42 2z0bB1 GLN 70 HE21 0.07 0.05 -0.23 -0.04 6.97 6.82 2z0bB1 GLN 70 HE22 0.07 0.02 -0.22 -0.04 7.69 7.52 2z0bB1 TYR 71 H -0.12 0.75 0.28 -0.55 8.29 8.66 2z0bB1 TYR 71 HA -0.44 0.14 0.87 -0.75 4.56 4.38 2z0bB1 TYR 71 HB2 -0.43 0.08 -0.06 -0.04 3.06 2.60 2z0bB1 TYR 71 HB3 -0.34 -0.05 -0.39 -0.04 2.98 2.16 2z0bB1 TYR 71 HD2 -0.38 0.03 -0.37 -0.04 7.15 6.39 2z0bB1 TYR 71 HE2 -0.01 0.01 -0.28 -0.04 6.85 6.53 2z0bB1 ARG 72 H 0.14 0.77 0.41 -0.55 8.46 9.23 2z0bB1 ARG 72 HA 0.02 0.05 0.74 -0.75 4.34 4.39 2z0bB1 ARG 72 HB2 0.78 0.02 0.02 -0.04 1.90 2.68 2z0bB1 ARG 72 HB3 0.50 0.04 0.12 -0.04 1.80 2.42 2z0bB1 ARG 72 HG2 0.13 -0.01 -0.01 -0.04 1.67 1.74 2z0bB1 ARG 72 HG3 0.41 -0.07 -0.45 -0.04 1.67 1.52 2z0bB1 ARG 72 HD2 -0.20 0.01 -0.04 -0.04 3.22 2.95 2z0bB1 ARG 72 HD3 -0.19 -0.01 -0.06 -0.04 3.22 2.92 2z0bB1 TYR 73 H 0.32 0.09 0.22 -0.55 8.29 8.37 2z0bB1 TYR 73 HA 0.12 0.36 1.15 -0.75 4.56 5.44 2z0bB1 TYR 73 HB2 0.19 -0.13 0.10 -0.04 3.06 3.17 2z0bB1 TYR 73 HB3 0.25 0.11 0.06 -0.04 2.98 3.36 2z0bB1 TYR 73 HD2 0.01 0.04 -0.13 -0.04 7.15 7.03 2z0bB1 TYR 73 HE2 0.11 0.01 -0.18 -0.04 6.85 6.75 2z0bB1 PHE 74 H -0.18 0.59 0.34 -0.55 8.34 8.54 2z0bB1 PHE 74 HA 0.33 0.11 0.71 -0.75 4.62 5.01 2z0bB1 PHE 74 HB2 -0.59 0.12 -0.01 -0.04 3.15 2.63 2z0bB1 PHE 74 HB3 -1.27 -0.04 -0.05 -0.04 3.06 1.67 2z0bB1 PHE 74 HD2 -0.80 0.05 -0.43 -0.04 7.28 6.06 2z0bB1 PHE 74 HE2 -0.15 0.00 -0.30 -0.04 7.38 6.89 2z0bB1 PHE 74 HZ -0.13 0.17 -0.20 -0.04 7.32 7.12 2z0bB1 LYS 75 H 0.17 0.69 0.37 -0.55 8.42 9.09 2z0bB1 LYS 75 HA -0.33 0.37 1.08 -0.75 4.32 4.68 2z0bB1 LYS 75 HB2 -0.45 0.03 0.08 -0.04 1.87 1.48 2z0bB1 LYS 75 HB3 -0.65 0.00 0.03 -0.04 1.79 1.13 2z0bB1 LYS 75 HG2 -0.02 0.12 0.12 -0.04 1.46 1.64 2z0bB1 LYS 75 HG3 -0.01 -0.26 0.15 -0.04 1.46 1.30 2z0bB1 LYS 75 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 2z0bB1 LYS 75 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 2z0bB1 LYS 75 HE2 -0.06 -0.05 -0.07 -0.04 2.99 2.77 2z0bB1 LYS 75 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 2z0bB1 GLY 76 H -0.31 0.72 0.35 -0.55 8.43 8.64 2z0bB1 GLY 76 HA2 -0.19 -0.02 0.50 -0.51 4.01 3.80 2z0bB1 GLY 76 HA3 0.08 0.12 0.48 -0.51 4.01 4.18 2z0bB1 TYR 77 H 0.12 0.56 0.31 -0.55 8.29 8.73 2z0bB1 TYR 77 HA 0.10 0.21 0.95 -0.75 4.56 5.07 2z0bB1 TYR 77 HB2 -0.01 -0.06 0.07 -0.04 3.06 3.01 2z0bB1 TYR 77 HB3 0.02 0.07 -0.06 -0.04 2.98 2.97 2z0bB1 TYR 77 HD2 -0.02 0.09 -0.12 -0.04 7.15 7.05 2z0bB1 TYR 77 HE2 -0.12 0.11 -0.14 -0.04 6.85 6.65 2z0bB1 PHE 78 H 0.37 0.27 0.13 -0.55 8.34 8.56 2z0bB1 PHE 78 HA 0.07 0.20 0.84 -0.75 4.62 4.98 2z0bB1 PHE 78 HB2 0.04 -0.00 0.13 -0.04 3.15 3.28 2z0bB1 PHE 78 HB3 0.04 0.04 -0.04 -0.04 3.06 3.06 2z0bB1 PHE 78 HD2 0.01 -0.04 -0.26 -0.04 7.28 6.96 2z0bB1 PHE 78 HE2 -0.04 0.11 -0.28 -0.04 7.38 7.12 2z0bB1 PHE 78 HZ -0.05 -0.05 -0.48 -0.04 7.32 6.69 2z0bB1 LEU 79 H 0.04 0.83 0.23 -0.55 8.37 8.93 2z0bB1 LEU 79 HA 0.08 0.08 0.64 -0.75 4.35 4.40 2z0bB1 LEU 79 HB2 0.02 -0.10 0.09 -0.04 1.64 1.60 2z0bB1 LEU 79 HB3 0.02 0.04 0.04 -0.04 1.64 1.71 2z0bB1 LEU 79 HG 0.03 0.11 -0.16 -0.04 1.64 1.58 2z0bB1 LEU 79 HD13 -0.01 -0.03 -0.10 -0.04 0.93 0.75 2z0bB1 LEU 79 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 2z0bB1 GLU 80 H 0.05 0.07 0.16 -0.55 8.60 8.33 2z0bB1 GLU 80 HA 0.05 0.09 0.50 -0.75 4.29 4.17 2z0bB1 GLU 80 HB2 0.04 -0.04 0.15 -0.04 2.09 2.20 2z0bB1 GLU 80 HB3 0.02 0.02 0.00 -0.04 1.99 2.00 2z0bB1 GLU 80 HG2 0.02 -0.05 0.02 -0.04 2.34 2.29 2z0bB1 GLU 80 HG3 0.02 0.09 0.05 -0.04 2.34 2.47 2z0bB1 PRO 81 HA 0.02 0.15 0.35 -0.51 4.44 4.45 2z0bB1 PRO 81 HB2 0.02 -0.01 -0.04 -0.04 2.28 2.21 2z0bB1 PRO 81 HB3 0.02 -0.06 -0.02 -0.04 2.02 1.91 2z0bB1 PRO 81 HG2 0.02 -0.11 0.03 -0.04 2.03 1.94 2z0bB1 PRO 81 HG3 0.03 0.28 -0.14 -0.04 2.03 2.16 2z0bB1 PRO 81 HD2 0.03 0.02 0.16 -0.04 3.68 3.84 2z0bB1 PRO 81 HD3 0.04 0.14 0.15 -0.04 3.65 3.94 2z0bB1 LYS 82 H 0.01 0.11 0.17 -0.55 8.42 8.16 2z0bB1 LYS 82 HA 0.00 0.11 0.50 -0.75 4.32 4.18 2z0bB1 LYS 82 HB2 0.00 0.04 0.11 -0.04 1.87 1.99 2z0bB1 LYS 82 HB3 0.00 -0.06 0.12 -0.04 1.79 1.81 2z0bB1 LYS 82 HG2 0.00 -0.02 -0.12 -0.04 1.46 1.28 2z0bB1 LYS 82 HG3 -0.00 0.01 0.05 -0.04 1.46 1.48 2z0bB1 LYS 82 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 2z0bB1 LYS 82 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 2z0bB1 LYS 82 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 2z0bB1 LYS 82 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 2z0bB1 THR 83 H 0.01 0.05 0.02 -0.55 8.28 7.81 2z0bB1 THR 83 HA 0.01 0.19 0.80 -0.75 4.39 4.62 2z0bB1 THR 83 HB 0.01 0.03 0.04 -0.04 4.32 4.35 2z0bB1 THR 83 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 2z0bB1 ILE 84 H 0.01 0.12 0.08 -0.55 8.25 7.91 2z0bB1 ILE 84 HA 0.01 0.06 0.36 -0.75 4.18 3.85 2z0bB1 ILE 84 HB 0.01 -0.01 0.15 -0.04 1.89 1.99 2z0bB1 ILE 84 HG12 0.01 -0.03 0.10 -0.04 1.49 1.52 2z0bB1 ILE 84 HG13 0.01 0.01 0.04 -0.04 1.21 1.22 2z0bB1 ILE 84 HG23 0.01 0.01 -0.09 -0.04 0.93 0.82 2z0bB1 ILE 84 HD13 0.01 0.02 -0.04 -0.04 0.88 0.82 2z0bB1 GLY 85 H 0.01 0.16 0.21 -0.55 8.43 8.27 2z0bB1 GLY 85 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2z0bB1 GLY 85 HA3 0.01 0.06 0.50 -0.51 4.01 4.07 2z0bB1 GLY 86 H 0.01 0.40 -0.27 -0.55 8.43 8.03 2z0bB1 GLY 86 HA2 0.01 0.05 0.34 -0.51 4.01 3.90 2z0bB1 GLY 86 HA3 0.01 -0.08 0.29 -0.51 4.01 3.72 2z0bB1 PRO 87 HA 0.03 0.11 0.60 -0.51 4.44 4.67 2z0bB1 PRO 87 HB2 0.02 0.19 0.01 -0.04 2.28 2.45 2z0bB1 PRO 87 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 2z0bB1 PRO 87 HG2 0.01 0.01 -0.02 -0.04 2.03 1.99 2z0bB1 PRO 87 HG3 0.01 0.01 0.05 -0.04 2.03 2.07 2z0bB1 PRO 87 HD2 0.01 -0.01 0.20 -0.04 3.68 3.84 2z0bB1 PRO 87 HD3 0.01 0.12 0.17 -0.04 3.65 3.92 2z0bB1 CYS 88 H 0.05 0.10 0.15 -0.55 8.50 8.25 2z0bB1 CYS 88 HA 0.05 0.22 0.56 -0.75 4.58 4.65 2z0bB1 CYS 88 HB2 0.10 -0.03 0.09 -0.04 2.97 3.09 2z0bB1 CYS 88 HB3 0.10 -0.04 0.14 -0.04 2.97 3.14 2z0bB1 GLN 89 H 0.01 0.25 0.09 -0.55 8.47 8.28 2z0bB1 GLN 89 HA -0.03 0.13 0.81 -0.75 4.36 4.51 2z0bB1 GLN 89 HB2 -0.01 0.01 0.02 -0.04 2.15 2.14 2z0bB1 GLN 89 HB3 -0.01 -0.04 0.04 -0.04 2.02 1.96 2z0bB1 GLN 89 HG2 -0.04 0.08 -0.25 -0.04 2.40 2.15 2z0bB1 GLN 89 HG3 -0.03 -0.01 0.05 -0.04 2.39 2.36 2z0bB1 GLN 89 HE21 -0.02 -0.04 -0.03 -0.04 6.97 6.84 2z0bB1 GLN 89 HE22 -0.02 0.06 -0.05 -0.04 7.69 7.63 2z0bB1 VAL 90 H -0.10 0.15 0.15 -0.55 8.24 7.89 2z0bB1 VAL 90 HA -0.33 0.34 1.01 -0.75 4.13 4.39 2z0bB1 VAL 90 HB -0.19 -0.13 -0.11 -0.04 2.12 1.65 2z0bB1 VAL 90 HG13 -0.35 0.01 -0.30 -0.04 0.97 0.28 2z0bB1 VAL 90 HG23 -0.59 0.06 -0.14 -0.04 0.95 0.24 2z0bB1 ILE 91 H -0.06 0.72 0.25 -0.55 8.25 8.61 2z0bB1 ILE 91 HA -0.04 0.15 0.89 -0.75 4.18 4.42 2z0bB1 ILE 91 HB 0.14 -0.05 0.13 -0.04 1.89 2.06 2z0bB1 ILE 91 HG12 -0.02 0.05 -0.08 -0.04 1.49 1.40 2z0bB1 ILE 91 HG13 -0.01 -0.02 -0.39 -0.04 1.21 0.75 2z0bB1 ILE 91 HG23 0.06 0.00 -0.17 -0.04 0.93 0.78 2z0bB1 ILE 91 HD13 -0.04 -0.00 -0.07 -0.04 0.88 0.72 2z0bB1 VAL 92 H -0.13 0.18 0.01 -0.55 8.24 7.75 2z0bB1 VAL 92 HA -0.24 0.09 0.57 -0.75 4.13 3.79 2z0bB1 VAL 92 HB -0.20 0.01 0.06 -0.04 2.12 1.94 2z0bB1 VAL 92 HG13 -0.58 0.01 -0.31 -0.04 0.97 0.06 2z0bB1 VAL 92 HG23 -0.97 0.01 -0.13 -0.04 0.95 -0.19 2z0bB1 HIS 93 H 0.06 0.51 0.44 -0.55 8.41 8.87 2z0bB1 HIS 93 HA 0.04 0.10 0.76 -0.75 4.63 4.78 2z0bB1 HIS 93 HB2 0.07 -0.03 0.03 -0.04 3.26 3.29 2z0bB1 HIS 93 HB3 -0.07 0.07 0.05 -0.04 3.20 3.21 2z0bB1 HIS 93 HD2 0.06 0.01 0.03 -0.04 6.97 7.02 2z0bB1 HIS 93 HE1 0.01 -0.01 -0.05 -0.04 7.75 7.65 2z0bB1 LYS 94 H -0.02 0.39 0.28 -0.55 8.42 8.51 2z0bB1 LYS 94 HA 0.02 0.12 0.68 -0.75 4.32 4.39 2z0bB1 LYS 94 HB2 -0.04 -0.07 0.00 -0.04 1.87 1.71 2z0bB1 LYS 94 HB3 0.07 0.14 0.04 -0.04 1.79 2.01 2z0bB1 LYS 94 HG2 -0.20 0.19 0.01 -0.04 1.46 1.41 2z0bB1 LYS 94 HG3 -0.99 -0.11 -0.43 -0.04 1.46 -0.12 2z0bB1 LYS 94 HD2 -0.11 -0.02 -0.05 -0.04 1.69 1.47 2z0bB1 LYS 94 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 2z0bB1 LYS 94 HE2 -0.19 -0.04 -0.05 -0.04 2.99 2.67 2z0bB1 LYS 94 HE3 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2z0bB1 TRP 95 H 0.38 0.15 0.13 -0.55 7.97 8.08 2z0bB1 TRP 95 HA 0.37 0.10 0.90 -0.75 4.62 5.23 2z0bB1 TRP 95 HB2 0.06 -0.01 0.09 -0.04 3.23 3.34 2z0bB1 TRP 95 HB3 0.12 0.11 0.12 -0.04 3.23 3.53 2z0bB1 TRP 95 HD1 -0.01 -0.00 -0.03 -0.04 7.22 7.14 2z0bB1 TRP 95 HE1 -0.10 0.00 -0.06 -0.04 10.20 10.00 2z0bB1 TRP 95 HE3 0.30 0.06 -0.13 -0.04 7.59 7.78 2z0bB1 TRP 95 HZ2 0.01 0.02 -0.08 -0.04 7.44 7.35 2z0bB1 TRP 95 HZ3 0.46 0.03 -0.19 -0.04 7.13 7.39 2z0bB1 TRP 95 HH2 0.45 -0.01 -0.17 -0.04 7.19 7.41 2z0bB1 GLU 96 H 0.37 0.53 0.32 -0.55 8.60 9.27 2z0bB1 GLU 96 HA -0.44 0.02 0.53 -0.75 4.29 3.65 2z0bB1 GLU 96 HB2 -0.51 -0.21 0.18 -0.04 2.09 1.50 2z0bB1 GLU 96 HB3 -1.10 0.08 0.13 -0.04 1.99 1.06 2z0bB1 GLU 96 HG2 0.22 0.20 0.28 -0.04 2.34 2.99 2z0bB1 GLU 96 HG3 0.07 -0.04 -0.02 -0.04 2.34 2.31 2z0bB1 THR 97 H -0.10 -0.10 0.16 -0.55 8.28 7.69 2z0bB1 THR 97 HA 0.02 0.25 0.63 -0.75 4.39 4.54 2z0bB1 THR 97 HB 0.02 0.07 0.09 -0.04 4.32 4.46 2z0bB1 THR 97 HG23 -0.01 -0.03 0.04 -0.04 1.22 1.18 2z0bB1 HIS 98 H 0.06 -0.05 -0.53 -0.55 8.41 7.34 2z0bB1 HIS 98 HA -0.04 0.11 0.25 -0.75 4.63 4.20 2z0bB1 HIS 98 HB2 -0.05 -0.06 0.07 -0.04 3.26 3.17 2z0bB1 HIS 98 HB3 -0.02 0.01 0.02 -0.04 3.20 3.17 2z0bB1 HIS 98 HD2 -0.04 0.04 0.03 -0.04 6.97 6.95 2z0bB1 HIS 98 HE1 -0.01 0.00 0.03 -0.04 7.75 7.73 2z0bB1 PRO 101 HA 0.06 -0.07 -0.03 -0.51 4.44 3.89 2z0bB1 PRO 101 HB2 0.13 0.04 -0.03 -0.04 2.28 2.38 2z0bB1 PRO 101 HB3 0.04 -0.03 0.01 -0.04 2.02 1.99 2z0bB1 PRO 101 HG2 0.03 -0.02 -0.03 -0.04 2.03 1.97 2z0bB1 PRO 101 HG3 -0.08 -0.02 0.02 -0.04 2.03 1.90 2z0bB1 PRO 101 HD2 -0.01 -0.03 0.08 -0.04 3.68 3.68 2z0bB1 PRO 101 HD3 -0.07 -0.00 0.08 -0.04 3.65 3.62 2z0bB1 ARG 102 H -0.24 0.48 0.29 -0.55 8.46 8.44 2z0bB1 ARG 102 HA -0.17 0.11 0.71 -0.75 4.34 4.23 2z0bB1 ARG 102 HB2 -1.52 0.05 0.07 -0.04 1.90 0.47 2z0bB1 ARG 102 HB3 -0.57 -0.01 0.11 -0.04 1.80 1.28 2z0bB1 ARG 102 HG2 -0.64 0.02 0.03 -0.04 1.67 1.04 2z0bB1 ARG 102 HG3 -0.49 -0.04 0.08 -0.04 1.67 1.18 2z0bB1 ARG 102 HD2 -0.33 -0.02 -0.06 -0.04 3.22 2.77 2z0bB1 ARG 102 HD3 -0.08 0.01 -0.02 -0.04 3.22 3.10 2z0bB1 SER 103 H -0.06 0.23 0.24 -0.55 8.46 8.32 2z0bB1 SER 103 HA 0.11 0.25 0.89 -0.75 4.49 4.98 2z0bB1 SER 103 HB2 0.08 -0.02 -0.03 -0.04 3.95 3.94 2z0bB1 SER 103 HB3 0.05 0.05 -0.16 -0.04 3.93 3.83 2z0bB1 ILE 104 H 0.19 0.69 0.32 -0.55 8.25 8.90 2z0bB1 ILE 104 HA 0.13 0.09 0.70 -0.75 4.18 4.35 2z0bB1 ILE 104 HB 0.31 0.04 -0.18 -0.04 1.89 2.02 2z0bB1 ILE 104 HG12 0.06 0.02 -0.40 -0.04 1.49 1.12 2z0bB1 ILE 104 HG13 0.07 -0.00 -0.09 -0.04 1.21 1.15 2z0bB1 ILE 104 HG23 0.26 0.01 -0.09 -0.04 0.93 1.07 2z0bB1 ILE 104 HD13 -0.05 -0.01 -0.17 -0.04 0.88 0.61 2z0bB1 THR 105 H 0.06 0.19 -0.02 -0.55 8.28 7.96 2z0bB1 THR 105 HA 0.05 0.36 0.68 -0.75 4.39 4.73 2z0bB1 THR 105 HB 0.03 -0.03 0.08 -0.04 4.32 4.36 2z0bB1 THR 105 HG23 0.02 0.01 -0.35 -0.04 1.22 0.86 2z0bB1 PRO 106 HA -0.00 -0.03 0.38 -0.51 4.44 4.28 2z0bB1 PRO 106 HB2 -0.01 0.04 -0.16 -0.04 2.28 2.12 2z0bB1 PRO 106 HB3 -0.02 0.02 -0.06 -0.04 2.02 1.92 2z0bB1 PRO 106 HG2 0.01 0.12 0.05 -0.04 2.03 2.17 2z0bB1 PRO 106 HG3 0.02 0.01 -0.10 -0.04 2.03 1.92 2z0bB1 PRO 106 HD2 0.04 0.46 0.13 -0.04 3.68 4.27 2z0bB1 PRO 106 HD3 0.05 0.06 -0.24 -0.04 3.65 3.48 2z0bB1 LEU 107 H -0.01 0.07 0.17 -0.55 8.37 8.05 2z0bB1 LEU 107 HA 0.00 0.19 0.82 -0.75 4.35 4.60 2z0bB1 LEU 107 HB2 0.00 -0.03 0.04 -0.04 1.64 1.62 2z0bB1 LEU 107 HB3 0.00 -0.00 0.15 -0.04 1.64 1.75 2z0bB1 LEU 107 HG 0.01 0.23 -0.30 -0.04 1.64 1.53 2z0bB1 LEU 107 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2z0bB1 LEU 107 HD23 0.01 0.01 -0.04 -0.04 0.89 0.83 2z0bB1 GLU 108 H -0.01 0.10 0.04 -0.55 8.60 8.18 2z0bB1 GLU 108 HA -0.01 0.20 0.64 -0.75 4.29 4.36 2z0bB1 GLU 108 HB2 -0.01 -0.08 0.13 -0.04 2.09 2.09 2z0bB1 GLU 108 HB3 -0.01 0.11 -0.06 -0.04 1.99 1.99 2z0bB1 GLU 108 HG2 -0.02 -0.16 -0.09 -0.04 2.34 2.03 2z0bB1 GLU 108 HG3 -0.03 0.06 -0.27 -0.04 2.34 2.07 2z0bB1 SER 109 H -0.01 0.14 0.13 -0.55 8.46 8.17 2z0bB1 SER 109 HA -0.01 0.23 0.47 -0.75 4.49 4.42 2z0bB1 SER 109 HB2 -0.01 0.03 0.09 -0.04 3.95 4.02 2z0bB1 SER 109 HB3 -0.01 0.02 0.14 -0.04 3.93 4.04 2z0bB1 GLU 110 H -0.02 0.10 -0.09 -0.55 8.60 8.04 2z0bB1 GLU 110 HA -0.04 0.37 0.95 -0.75 4.29 4.81 2z0bB1 GLU 110 HB2 -0.03 -0.06 0.06 -0.04 2.09 2.02 2z0bB1 GLU 110 HB3 -0.03 0.04 -0.00 -0.04 1.99 1.95 2z0bB1 GLU 110 HG2 -0.03 0.11 -0.03 -0.04 2.34 2.36 2z0bB1 GLU 110 HG3 -0.02 -0.12 -0.32 -0.04 2.34 1.84 2z0bB1 ILE 111 H -0.08 0.66 0.27 -0.55 8.25 8.55 2z0bB1 ILE 111 HA -0.06 0.14 0.86 -0.75 4.18 4.37 2z0bB1 ILE 111 HB -0.15 -0.02 -0.08 -0.04 1.89 1.60 2z0bB1 ILE 111 HG12 -0.05 0.05 -0.27 -0.04 1.49 1.19 2z0bB1 ILE 111 HG13 -0.06 -0.01 -0.60 -0.04 1.21 0.50 2z0bB1 ILE 111 HG23 -0.08 0.01 -0.13 -0.04 0.93 0.68 2z0bB1 ILE 111 HD13 -0.05 -0.04 -0.10 -0.04 0.88 0.65 2z0bB1 ILE 112 H -0.07 0.22 0.13 -0.55 8.25 7.97 2z0bB1 ILE 112 HA -0.13 0.21 1.04 -0.75 4.18 4.55 2z0bB1 ILE 112 HB -0.04 -0.03 0.12 -0.04 1.89 1.90 2z0bB1 ILE 112 HG12 -0.05 0.05 -0.06 -0.04 1.49 1.39 2z0bB1 ILE 112 HG13 -0.06 -0.11 -0.38 -0.04 1.21 0.63 2z0bB1 ILE 112 HG23 -0.04 0.00 -0.17 -0.04 0.93 0.69 2z0bB1 ILE 112 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 2z0bB1 ILE 113 H -0.20 0.96 0.31 -0.55 8.25 8.78 2z0bB1 ILE 113 HA -0.03 0.13 0.91 -0.75 4.18 4.43 2z0bB1 ILE 113 HB -0.28 0.00 0.13 -0.04 1.89 1.71 2z0bB1 ILE 113 HG12 -0.37 -0.05 -0.29 -0.04 1.49 0.74 2z0bB1 ILE 113 HG13 -0.36 -0.00 -0.15 -0.04 1.21 0.65 2z0bB1 ILE 113 HG23 0.21 -0.01 -0.19 -0.04 0.93 0.90 2z0bB1 ILE 113 HD13 -0.03 0.03 -0.14 -0.04 0.88 0.70 2z0bB1 ASP 114 H 0.03 0.24 0.13 -0.55 8.40 8.24 2z0bB1 ASP 114 HA 0.04 0.20 0.95 -0.75 4.63 5.07 2z0bB1 ASP 114 HB2 0.01 0.03 -0.02 -0.04 2.71 2.69 2z0bB1 ASP 114 HB3 0.02 0.01 0.19 -0.04 2.70 2.88 2z0bB1 ASP 115 H 0.08 0.74 0.21 -0.55 8.40 8.88 2z0bB1 ASP 115 HA 0.09 0.14 0.74 -0.75 4.63 4.84 2z0bB1 ASP 115 HB2 0.15 0.13 0.08 -0.04 2.71 3.02 2z0bB1 ASP 115 HB3 0.13 -0.04 0.15 -0.04 2.70 2.90 2z0bB1 GLY 116 H 0.01 0.03 -0.39 -0.55 8.43 7.54 2z0bB1 GLY 116 HA2 0.01 0.01 0.25 -0.51 4.01 3.77 2z0bB1 GLY 116 HA3 0.01 0.04 0.37 -0.51 4.01 3.92 2z0bB1 GLN 117 H 0.00 0.17 0.24 -0.55 8.47 8.33 2z0bB1 GLN 117 HA -0.02 0.18 0.92 -0.75 4.36 4.69 2z0bB1 GLN 117 HB2 0.03 -0.02 0.06 -0.04 2.15 2.17 2z0bB1 GLN 117 HB3 0.05 0.08 -0.01 -0.04 2.02 2.10 2z0bB1 GLN 117 HG2 0.02 -0.10 -0.14 -0.04 2.40 2.14 2z0bB1 GLN 117 HG3 0.03 0.01 -0.04 -0.04 2.39 2.35 2z0bB1 GLN 117 HE21 0.04 0.02 -0.08 -0.04 6.97 6.91 2z0bB1 GLN 117 HE22 0.03 -0.03 -0.11 -0.04 7.69 7.54 2z0bB1 PHE 118 H 0.04 0.65 0.35 -0.55 8.34 8.83 2z0bB1 PHE 118 HA -0.13 -0.04 0.49 -0.75 4.62 4.19 2z0bB1 PHE 118 HB2 -0.62 0.10 0.04 -0.04 3.15 2.63 2z0bB1 PHE 118 HB3 -0.07 -0.03 0.19 -0.04 3.06 3.11 2z0bB1 PHE 118 HD2 -0.16 0.03 -0.18 -0.04 7.28 6.93 2z0bB1 PHE 118 HE2 0.15 0.01 -0.37 -0.04 7.38 7.13 2z0bB1 PHE 118 HZ 0.18 0.09 -0.30 -0.04 7.32 7.25 2z0bB1 GLY 119 H -0.38 0.11 0.15 -0.55 8.43 7.76 2z0bB1 GLY 119 HA2 -0.02 0.22 0.44 -0.51 4.01 4.14 2z0bB1 GLY 119 HA3 -0.10 0.01 0.21 -0.51 4.01 3.61