============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 36 rings ring int. center anis. iso. HIS 4 0.900 -26.808 94.801 -18.411 -99.200 -91.000 TYR 7 0.840 -26.701 93.477 -12.605 -99.200 -91.000 PHE 8 1.000 -31.459 88.256 -15.256 -99.200 -91.000 HIS 9 0.900 -35.493 86.938 -10.258 -99.200 -91.000 TRP 15 1.040 -29.790 83.263 -5.155 -99.200 -91.000 TRP6 15 1.020 -29.612 81.491 -6.714 -99.200 -91.000 TYR 29 0.840 -32.045 102.049 21.390 -99.200 -91.000 PHE 32 1.000 -27.326 108.047 25.518 -99.200 -91.000 TYR 52 0.840 -36.683 106.883 27.233 -99.200 -91.000 PHE 75 1.000 -22.871 104.663 25.842 -99.200 -91.000 PHE 108 1.000 -36.815 94.092 29.704 -99.200 -91.000 TYR 122 0.840 -11.906 119.164 36.721 -99.200 -91.000 HIS 125 0.900 -13.633 109.471 27.334 -99.200 -91.000 HIS 127 0.900 -7.847 108.391 37.025 -99.200 -91.000 TYR 149 0.840 -20.154 99.877 34.883 -99.200 -91.000 HIS 177 0.900 -11.576 90.191 42.056 -99.200 -91.000 TYR 188 0.840 -16.739 101.639 22.615 -99.200 -91.000 PHE 192 1.000 -10.752 105.542 13.009 -99.200 -91.000 PHE 196 1.000 -19.118 112.800 11.002 -99.200 -91.000 TYR 197 0.840 -16.853 110.574 18.326 -99.200 -91.000 PHE 200 1.000 -21.651 109.520 24.068 -99.200 -91.000 PHE 210 1.000 -7.413 120.170 32.624 -99.200 -91.000 TYR 216 0.840 -7.652 111.782 25.606 -99.200 -91.000 TYR 249 0.840 -13.641 107.946 10.432 -99.200 -91.000 HIS 260 0.900 -5.853 91.265 13.391 -99.200 -91.000 TYR 268 0.840 -21.242 103.663 19.307 -99.200 -91.000 PHE 274 1.000 -30.545 108.664 15.035 -99.200 -91.000 TRP 278 1.040 -34.744 113.039 12.195 -99.200 -91.000 TRP6 278 1.020 -35.752 111.254 13.364 -99.200 -91.000 HIS 279 0.900 -31.391 116.799 11.916 -99.200 -91.000 PHE 286 1.000 -30.804 110.661 2.551 -99.200 -91.000 PHE 299 1.000 -22.715 100.915 9.315 -99.200 -91.000 TYR 310 0.840 -26.452 106.550 19.422 -99.200 -91.000 PHE 311 1.000 -31.308 106.224 12.355 -99.200 -91.000 TRP 318 1.040 -38.129 101.197 8.514 -99.200 -91.000 TRP6 318 1.020 -36.560 102.914 8.914 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z1bB1 SER 5 HA 0.01 -0.03 0.20 -0.75 4.49 3.92 2z1bB1 SER 5 HB2 0.02 0.03 0.05 -0.04 3.95 4.01 2z1bB1 SER 5 HB3 0.01 -0.01 0.07 -0.04 3.93 3.95 2z1bB1 VAL 6 H 0.00 0.07 0.08 -0.55 8.24 7.85 2z1bB1 VAL 6 HA 0.01 0.14 0.68 -0.75 4.13 4.21 2z1bB1 VAL 6 HB -0.02 -0.20 0.10 -0.04 2.12 1.97 2z1bB1 VAL 6 HG13 -0.03 0.03 -0.01 -0.04 0.97 0.92 2z1bB1 VAL 6 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 2z1bB1 LEU 7 H 0.05 -0.06 0.15 -0.55 8.37 7.96 2z1bB1 LEU 7 HA 0.04 0.25 0.71 -0.75 4.35 4.60 2z1bB1 LEU 7 HB2 0.14 -0.08 0.05 -0.04 1.64 1.70 2z1bB1 LEU 7 HB3 0.17 0.02 -0.03 -0.04 1.64 1.75 2z1bB1 LEU 7 HG 0.07 0.07 -0.67 -0.04 1.64 1.06 2z1bB1 LEU 7 HD13 0.09 -0.00 -0.07 -0.04 0.93 0.91 2z1bB1 LEU 7 HD23 0.08 0.03 0.01 -0.04 0.89 0.97 2z1bB1 HIS 8 H 0.18 0.12 0.17 -0.55 8.41 8.32 2z1bB1 HIS 8 HA -0.57 0.06 0.39 -0.75 4.63 3.75 2z1bB1 HIS 8 HB2 -0.13 -0.06 0.15 -0.04 3.26 3.19 2z1bB1 HIS 8 HB3 -0.21 0.09 -0.02 -0.04 3.20 3.01 2z1bB1 HIS 8 HD2 -0.06 0.03 0.01 -0.04 6.97 6.90 2z1bB1 HIS 8 HE1 0.05 0.04 0.04 -0.04 7.75 7.83 2z1bB1 SER 9 H -0.07 0.04 -0.25 -0.55 8.46 7.63 2z1bB1 SER 9 HA -0.24 0.04 0.26 -0.75 4.49 3.79 2z1bB1 SER 9 HB2 -0.02 0.05 0.09 -0.04 3.95 4.02 2z1bB1 SER 9 HB3 -0.19 -0.04 0.05 -0.04 3.93 3.70 2z1bB1 GLY 10 H -0.19 0.62 -0.74 -0.55 8.43 7.57 2z1bB1 GLY 10 HA2 0.09 0.06 0.54 -0.51 4.01 4.19 2z1bB1 GLY 10 HA3 0.07 -0.00 0.25 -0.51 4.01 3.82 2z1bB1 TYR 11 H -0.43 0.45 -0.04 -0.55 8.29 7.72 2z1bB1 TYR 11 HA -0.11 0.22 0.76 -0.75 4.56 4.68 2z1bB1 TYR 11 HB2 -0.05 -0.09 0.05 -0.04 3.06 2.93 2z1bB1 TYR 11 HB3 -0.03 0.12 -0.06 -0.04 2.98 2.97 2z1bB1 TYR 11 HD2 -0.01 -0.02 -0.10 -0.04 7.15 6.98 2z1bB1 TYR 11 HE2 -0.13 0.00 -0.06 -0.04 6.85 6.63 2z1bB1 PHE 12 H 0.38 0.13 0.10 -0.55 8.34 8.40 2z1bB1 PHE 12 HA 0.07 -0.00 0.31 -0.75 4.62 4.24 2z1bB1 PHE 12 HB2 -0.01 -0.02 0.12 -0.04 3.15 3.20 2z1bB1 PHE 12 HB3 -0.12 -0.01 -0.05 -0.04 3.06 2.84 2z1bB1 PHE 12 HD2 -0.09 -0.05 -0.28 -0.04 7.28 6.82 2z1bB1 PHE 12 HE2 -0.07 0.19 -0.05 -0.04 7.38 7.41 2z1bB1 PHE 12 HZ -0.10 -0.02 -0.03 -0.04 7.32 7.12 2z1bB1 HIS 13 H -0.25 0.18 -1.11 -0.55 8.41 6.67 2z1bB1 HIS 13 HA -0.18 0.14 0.62 -0.75 4.63 4.45 2z1bB1 HIS 13 HB2 -0.43 0.13 -0.04 -0.04 3.26 2.88 2z1bB1 HIS 13 HB3 -0.87 0.10 0.05 -0.04 3.20 2.44 2z1bB1 HIS 13 HD2 -0.11 0.05 0.04 -0.04 6.97 6.90 2z1bB1 HIS 13 HE1 -0.23 0.06 0.04 -0.04 7.75 7.58 2z1bB1 PRO 14 HA -0.16 0.06 0.34 -0.51 4.44 4.16 2z1bB1 PRO 14 HB2 -0.25 0.08 -0.01 -0.04 2.28 2.05 2z1bB1 PRO 14 HB3 -0.20 0.06 0.10 -0.04 2.02 1.94 2z1bB1 PRO 14 HG2 -1.12 -0.01 0.07 -0.04 2.03 0.93 2z1bB1 PRO 14 HG3 -0.38 0.09 0.08 -0.04 2.03 1.78 2z1bB1 PRO 14 HD2 -0.59 0.17 0.25 -0.04 3.68 3.47 2z1bB1 PRO 14 HD3 -0.27 0.15 0.12 -0.04 3.65 3.62 2z1bB1 LEU 15 H -0.12 0.10 -0.20 -0.55 8.37 7.60 2z1bB1 LEU 15 HA -0.09 0.11 0.50 -0.75 4.35 4.11 2z1bB1 LEU 15 HB2 0.01 0.01 0.09 -0.04 1.64 1.72 2z1bB1 LEU 15 HB3 -0.27 -0.05 0.13 -0.04 1.64 1.40 2z1bB1 LEU 15 HG -1.65 0.02 -0.31 -0.04 1.64 -0.33 2z1bB1 LEU 15 HD13 0.28 0.01 0.01 -0.04 0.93 1.19 2z1bB1 LEU 15 HD23 -0.41 0.01 -0.02 -0.04 0.89 0.43 2z1bB1 LEU 16 H -0.24 0.09 0.03 -0.55 8.37 7.70 2z1bB1 LEU 16 HA -0.48 -0.00 0.38 -0.75 4.35 3.49 2z1bB1 LEU 16 HB2 -0.41 0.04 0.22 -0.04 1.64 1.45 2z1bB1 LEU 16 HB3 -0.21 0.13 0.04 -0.04 1.64 1.56 2z1bB1 LEU 16 HG -0.18 0.10 0.04 -0.04 1.64 1.56 2z1bB1 LEU 16 HD13 -0.70 -0.04 0.04 -0.04 0.93 0.18 2z1bB1 LEU 16 HD23 -0.57 -0.01 -0.03 -0.04 0.89 0.24 2z1bB1 ARG 17 H -0.10 0.40 -0.49 -0.55 8.46 7.72 2z1bB1 ARG 17 HA 0.03 0.01 0.32 -0.75 4.34 3.94 2z1bB1 ARG 17 HB2 -0.06 0.18 0.07 -0.04 1.90 2.05 2z1bB1 ARG 17 HB3 -0.04 -0.01 -0.06 -0.04 1.80 1.65 2z1bB1 ARG 17 HG2 0.01 -0.11 -0.21 -0.04 1.67 1.32 2z1bB1 ARG 17 HG3 -0.09 -0.09 -0.83 -0.04 1.67 0.62 2z1bB1 ARG 17 HD2 -0.06 0.04 -0.10 -0.04 3.22 3.06 2z1bB1 ARG 17 HD3 -0.01 -0.09 -0.20 -0.04 3.22 2.88 2z1bB1 SER 18 H -0.01 0.52 0.07 -0.55 8.46 8.50 2z1bB1 SER 18 HA 0.06 0.02 0.34 -0.75 4.49 4.16 2z1bB1 SER 18 HB2 0.05 -0.05 0.16 -0.04 3.95 4.07 2z1bB1 SER 18 HB3 0.13 0.04 0.23 -0.04 3.93 4.29 2z1bB1 TRP 19 H 0.29 0.61 -0.23 -0.55 7.97 8.10 2z1bB1 TRP 19 HA -0.00 -0.04 0.35 -0.75 4.62 4.18 2z1bB1 TRP 19 HB2 -0.00 0.15 0.18 -0.04 3.23 3.52 2z1bB1 TRP 19 HB3 0.00 -0.04 -0.03 -0.04 3.23 3.12 2z1bB1 TRP 19 HD1 -0.00 -0.01 -0.09 -0.04 7.22 7.07 2z1bB1 TRP 19 HE1 -0.00 -0.03 -0.05 -0.04 10.20 10.08 2z1bB1 TRP 19 HE3 -0.01 0.06 -0.01 -0.04 7.59 7.59 2z1bB1 TRP 19 HZ2 -0.01 -0.02 -0.03 -0.04 7.44 7.34 2z1bB1 TRP 19 HZ3 -0.01 -0.01 -0.01 -0.04 7.13 7.06 2z1bB1 TRP 19 HH2 -0.02 -0.02 -0.02 -0.04 7.19 7.09 2z1bB1 GLN 20 H 0.21 0.95 0.09 -0.55 8.47 9.18 2z1bB1 GLN 20 HA 0.14 -0.09 0.39 -0.75 4.36 4.04 2z1bB1 GLN 20 HB2 0.13 0.21 0.19 -0.04 2.15 2.63 2z1bB1 GLN 20 HB3 0.08 0.09 0.15 -0.04 2.02 2.30 2z1bB1 GLN 20 HG2 0.16 -0.14 -0.09 -0.04 2.40 2.29 2z1bB1 GLN 20 HG3 0.07 -0.04 -0.03 -0.04 2.39 2.36 2z1bB1 GLN 20 HE21 0.13 -0.09 0.05 -0.04 6.97 7.03 2z1bB1 GLN 20 HE22 0.20 0.11 -0.07 -0.04 7.69 7.89 2z1bB1 THR 21 H 0.09 0.36 -0.81 -0.55 8.28 7.37 2z1bB1 THR 21 HA 0.03 0.15 1.00 -0.75 4.39 4.82 2z1bB1 THR 21 HB -0.00 -0.09 -0.04 -0.04 4.32 4.14 2z1bB1 THR 21 HG23 0.02 0.14 0.03 -0.04 1.22 1.37 2z1bB1 ALA 22 H 0.04 0.19 -0.07 -0.55 8.40 8.01 2z1bB1 ALA 22 HA 0.02 0.10 0.63 -0.75 4.34 4.33 2z1bB1 ALA 22 HB3 -0.01 -0.00 0.11 -0.04 1.41 1.47 2z1bB1 ALA 23 H -0.00 0.13 0.09 -0.55 8.40 8.08 2z1bB1 ALA 23 HA -0.00 0.01 0.31 -0.75 4.34 3.90 2z1bB1 ALA 23 HB3 0.00 0.10 0.08 -0.04 1.41 1.55 2z1bB1 SER 24 H 0.01 0.14 -0.86 -0.55 8.46 7.20 2z1bB1 SER 24 HA 0.01 0.11 0.61 -0.75 4.49 4.47 2z1bB1 SER 24 HB2 0.00 0.02 -0.09 -0.04 3.95 3.84 2z1bB1 SER 24 HB3 0.01 0.33 0.11 -0.04 3.93 4.34 2z1bB1 THR 25 H 0.01 0.35 -0.32 -0.55 8.28 7.78 2z1bB1 THR 25 HA 0.01 0.20 0.95 -0.75 4.39 4.80 2z1bB1 THR 25 HB 0.00 -0.02 -0.11 -0.04 4.32 4.16 2z1bB1 THR 25 HG23 0.00 0.01 -0.01 -0.04 1.22 1.19 2z1bB1 VAL 26 H 0.01 0.22 -0.03 -0.55 8.24 7.89 2z1bB1 VAL 26 HA 0.01 0.12 0.63 -0.75 4.13 4.14 2z1bB1 VAL 26 HB 0.01 0.00 0.10 -0.04 2.12 2.19 2z1bB1 VAL 26 HG13 0.02 -0.00 -0.11 -0.04 0.97 0.84 2z1bB1 VAL 26 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2z1bB1 SER 27 H 0.01 0.28 0.22 -0.55 8.46 8.42 2z1bB1 SER 27 HA 0.01 0.24 0.86 -0.75 4.49 4.84 2z1bB1 SER 27 HB2 0.00 0.08 -0.15 -0.04 3.95 3.84 2z1bB1 SER 27 HB3 0.00 0.06 0.02 -0.04 3.93 3.97 2z1bB1 ALA 28 H 0.01 0.27 0.16 -0.55 8.40 8.29 2z1bB1 ALA 28 HA 0.00 -0.03 0.40 -0.75 4.34 3.96 2z1bB1 ALA 28 HB3 -0.00 0.08 0.15 -0.04 1.41 1.60 2z1bB1 SER 29 H -0.01 -0.06 -0.94 -0.55 8.46 6.91 2z1bB1 SER 29 HA -0.02 0.18 0.56 -0.75 4.49 4.46 2z1bB1 SER 29 HB2 -0.01 0.04 0.12 -0.04 3.95 4.05 2z1bB1 SER 29 HB3 -0.01 -0.03 0.01 -0.04 3.93 3.85 2z1bB1 ASN 30 H -0.01 0.28 -0.18 -0.55 8.53 8.07 2z1bB1 ASN 30 HA -0.03 0.27 0.95 -0.75 4.76 5.20 2z1bB1 ASN 30 HB2 -0.02 -0.10 0.16 -0.04 2.88 2.88 2z1bB1 ASN 30 HB3 -0.03 -0.09 0.09 -0.04 2.79 2.72 2z1bB1 ASN 30 HD21 -0.00 0.01 0.03 -0.04 7.03 7.03 2z1bB1 ASN 30 HD22 -0.01 0.19 -0.17 -0.04 7.74 7.71 2z1bB1 LEU 31 H -0.02 0.05 0.08 -0.55 8.37 7.94 2z1bB1 LEU 31 HA -0.03 0.19 0.49 -0.75 4.35 4.24 2z1bB1 LEU 31 HB2 -0.01 0.09 0.16 -0.04 1.64 1.83 2z1bB1 LEU 31 HB3 0.00 -0.08 0.03 -0.04 1.64 1.55 2z1bB1 LEU 31 HG 0.00 0.03 0.05 -0.04 1.64 1.69 2z1bB1 LEU 31 HD13 0.03 -0.00 -0.04 -0.04 0.93 0.88 2z1bB1 LEU 31 HD23 0.01 -0.03 -0.01 -0.04 0.89 0.81 2z1bB1 ILE 32 H -0.06 0.33 0.34 -0.55 8.25 8.31 2z1bB1 ILE 32 HA -0.03 0.16 0.75 -0.75 4.18 4.30 2z1bB1 ILE 32 HB -0.14 -0.11 0.01 -0.04 1.89 1.61 2z1bB1 ILE 32 HG12 -0.07 0.03 -0.16 -0.04 1.49 1.24 2z1bB1 ILE 32 HG13 -0.08 0.27 -0.24 -0.04 1.21 1.12 2z1bB1 ILE 32 HG23 -0.12 -0.03 -0.41 -0.04 0.93 0.33 2z1bB1 ILE 32 HD13 -0.12 -0.02 -0.19 -0.04 0.88 0.50 2z1bB1 TYR 33 H 0.08 0.46 0.07 -0.55 8.29 8.35 2z1bB1 TYR 33 HA -0.05 0.23 0.79 -0.75 4.56 4.77 2z1bB1 TYR 33 HB2 -0.03 -0.06 0.04 -0.04 3.06 2.97 2z1bB1 TYR 33 HB3 -0.07 0.05 0.14 -0.04 2.98 3.06 2z1bB1 TYR 33 HD2 -0.02 0.05 0.05 -0.04 7.15 7.19 2z1bB1 TYR 33 HE2 0.03 0.00 0.02 -0.04 6.85 6.85 2z1bB1 PRO 34 HA -0.14 0.15 0.85 -0.51 4.44 4.78 2z1bB1 PRO 34 HB2 0.20 -0.04 0.03 -0.04 2.28 2.43 2z1bB1 PRO 34 HB3 0.37 0.03 -0.01 -0.04 2.02 2.37 2z1bB1 PRO 34 HG2 -0.52 -0.08 -0.16 -0.04 2.03 1.24 2z1bB1 PRO 34 HG3 -0.19 0.07 -0.18 -0.04 2.03 1.68 2z1bB1 PRO 34 HD2 0.03 0.03 0.13 -0.04 3.68 3.83 2z1bB1 PRO 34 HD3 0.04 0.35 0.25 -0.04 3.65 4.26 2z1bB1 ILE 35 H -0.23 0.87 0.39 -0.55 8.25 8.72 2z1bB1 ILE 35 HA -0.47 0.18 0.99 -0.75 4.18 4.13 2z1bB1 ILE 35 HB -0.10 0.03 -0.08 -0.04 1.89 1.70 2z1bB1 ILE 35 HG12 -0.16 0.17 -0.12 -0.04 1.49 1.34 2z1bB1 ILE 35 HG13 -0.09 -0.16 -0.09 -0.04 1.21 0.83 2z1bB1 ILE 35 HG23 -0.23 0.00 -0.20 -0.04 0.93 0.46 2z1bB1 ILE 35 HD13 -0.05 0.00 -0.23 -0.04 0.88 0.55 2z1bB1 PHE 36 H -0.00 0.24 0.20 -0.55 8.34 8.23 2z1bB1 PHE 36 HA 0.12 0.27 1.03 -0.75 4.62 5.28 2z1bB1 PHE 36 HB2 0.02 -0.00 0.16 -0.04 3.15 3.29 2z1bB1 PHE 36 HB3 -0.01 0.09 -0.04 -0.04 3.06 3.05 2z1bB1 PHE 36 HD2 0.00 0.09 -0.05 -0.04 7.28 7.28 2z1bB1 PHE 36 HE2 -0.42 -0.03 -0.08 -0.04 7.38 6.80 2z1bB1 PHE 36 HZ -0.17 -0.10 -0.08 -0.04 7.32 6.93 2z1bB1 VAL 37 H 0.20 0.45 0.20 -0.55 8.24 8.55 2z1bB1 VAL 37 HA 0.12 0.69 1.02 -0.75 4.13 5.21 2z1bB1 VAL 37 HB 0.08 -0.13 -0.13 -0.04 2.12 1.90 2z1bB1 VAL 37 HG13 0.06 0.02 -0.12 -0.04 0.97 0.89 2z1bB1 VAL 37 HG23 0.07 -0.01 -0.37 -0.04 0.95 0.60 2z1bB1 THR 38 H 0.06 0.34 0.26 -0.55 8.28 8.39 2z1bB1 THR 38 HA 0.03 0.32 1.06 -0.75 4.39 5.05 2z1bB1 THR 38 HB 0.00 -0.25 0.25 -0.04 4.32 4.28 2z1bB1 THR 38 HG23 -0.00 0.08 0.00 -0.04 1.22 1.26 2z1bB1 ASP 39 H 0.01 0.13 0.28 -0.55 8.40 8.27 2z1bB1 ASP 39 HA 0.01 0.13 0.43 -0.75 4.63 4.45 2z1bB1 ASP 39 HB2 0.00 0.02 0.03 -0.04 2.71 2.73 2z1bB1 ASP 39 HB3 0.00 0.07 0.13 -0.04 2.70 2.87 2z1bB1 VAL 40 H 0.00 0.03 -0.28 -0.55 8.24 7.45 2z1bB1 VAL 40 HA 0.00 0.09 0.50 -0.75 4.13 3.97 2z1bB1 VAL 40 HB -0.01 0.07 0.10 -0.04 2.12 2.24 2z1bB1 VAL 40 HG13 -0.01 0.02 -0.23 -0.04 0.97 0.71 2z1bB1 VAL 40 HG23 -0.01 -0.03 -0.02 -0.04 0.95 0.85 2z1bB1 PRO 41 HA 0.02 -0.07 0.28 -0.51 4.44 4.16 2z1bB1 PRO 41 HB2 0.01 -0.03 0.20 -0.04 2.28 2.42 2z1bB1 PRO 41 HB3 0.01 -0.14 0.17 -0.04 2.02 2.02 2z1bB1 PRO 41 HG2 0.01 0.03 0.10 -0.04 2.03 2.13 2z1bB1 PRO 41 HG3 0.01 0.05 0.05 -0.04 2.03 2.09 2z1bB1 PRO 41 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 2z1bB1 PRO 41 HD3 0.00 0.86 0.55 -0.04 3.65 5.03 2z1bB1 ASP 42 H 0.01 0.09 0.07 -0.55 8.40 8.02 2z1bB1 ASP 42 HA 0.02 -0.09 0.32 -0.75 4.63 4.12 2z1bB1 ASP 42 HB2 0.01 -0.01 0.17 -0.04 2.71 2.83 2z1bB1 ASP 42 HB3 0.00 0.06 0.11 -0.04 2.70 2.83 2z1bB1 ASP 43 H 0.00 0.05 0.15 -0.55 8.40 8.06 2z1bB1 ASP 43 HA -0.03 -0.09 0.38 -0.75 4.63 4.14 2z1bB1 ASP 43 HB2 -0.02 0.17 0.20 -0.04 2.71 3.03 2z1bB1 ASP 43 HB3 -0.01 0.10 -0.32 -0.04 2.70 2.42 2z1bB1 VAL 44 H -0.08 0.13 0.13 -0.55 8.24 7.87 2z1bB1 VAL 44 HA -0.17 0.17 0.79 -0.75 4.13 4.17 2z1bB1 VAL 44 HB -0.52 0.01 -0.07 -0.04 2.12 1.50 2z1bB1 VAL 44 HG13 -0.13 -0.01 -0.03 -0.04 0.97 0.75 2z1bB1 VAL 44 HG23 -0.14 0.00 0.05 -0.04 0.95 0.83 2z1bB1 GLN 45 H -0.15 0.26 -0.26 -0.55 8.47 7.77 2z1bB1 GLN 45 HA -0.10 0.26 0.88 -0.75 4.36 4.65 2z1bB1 GLN 45 HB2 -0.07 0.01 0.21 -0.04 2.15 2.26 2z1bB1 GLN 45 HB3 -0.09 0.04 0.07 -0.04 2.02 2.00 2z1bB1 GLN 45 HG2 -0.06 0.00 -0.11 -0.04 2.40 2.19 2z1bB1 GLN 45 HG3 -0.06 0.05 -0.24 -0.04 2.39 2.11 2z1bB1 GLN 45 HE21 -0.05 0.02 -0.00 -0.04 6.97 6.90 2z1bB1 GLN 45 HE22 -0.07 -0.01 -0.00 -0.04 7.69 7.57 2z1bB1 PRO 46 HA -0.10 0.03 0.60 -0.51 4.44 4.46 2z1bB1 PRO 46 HB2 -0.08 0.04 -0.07 -0.04 2.28 2.13 2z1bB1 PRO 46 HB3 -0.09 0.04 0.06 -0.04 2.02 1.99 2z1bB1 PRO 46 HG2 -0.08 -0.00 0.06 -0.04 2.03 1.97 2z1bB1 PRO 46 HG3 -0.08 0.02 0.03 -0.04 2.03 1.97 2z1bB1 PRO 46 HD2 -0.10 0.26 0.25 -0.04 3.68 4.05 2z1bB1 PRO 46 HD3 -0.15 0.06 -0.22 -0.04 3.65 3.30 2z1bB1 ILE 47 H -0.09 0.29 -0.05 -0.55 8.25 7.85 2z1bB1 ILE 47 HA -0.14 0.17 0.70 -0.75 4.18 4.15 2z1bB1 ILE 47 HB -0.17 0.06 -0.06 -0.04 1.89 1.69 2z1bB1 ILE 47 HG12 -0.11 -0.08 -0.06 -0.04 1.49 1.20 2z1bB1 ILE 47 HG13 -0.30 -0.04 -0.05 -0.04 1.21 0.77 2z1bB1 ILE 47 HG23 -0.22 -0.07 -0.10 -0.04 0.93 0.49 2z1bB1 ILE 47 HD13 -0.22 0.06 -0.15 -0.04 0.88 0.53 2z1bB1 ALA 48 H -0.11 0.18 0.10 -0.55 8.40 8.02 2z1bB1 ALA 48 HA -0.09 0.14 0.35 -0.75 4.34 3.99 2z1bB1 ALA 48 HB3 -0.06 0.01 0.06 -0.04 1.41 1.37 2z1bB1 SER 49 H -0.11 0.06 -0.03 -0.55 8.46 7.83 2z1bB1 SER 49 HA -0.04 0.13 0.45 -0.75 4.49 4.28 2z1bB1 SER 49 HB2 -0.04 -0.03 0.06 -0.04 3.95 3.89 2z1bB1 SER 49 HB3 -0.06 0.04 0.07 -0.04 3.93 3.94 2z1bB1 LEU 50 H -0.19 0.04 -0.56 -0.55 8.37 7.12 2z1bB1 LEU 50 HA -0.36 0.19 0.92 -0.75 4.35 4.36 2z1bB1 LEU 50 HB2 -0.27 -0.05 0.06 -0.04 1.64 1.34 2z1bB1 LEU 50 HB3 -0.46 0.08 0.11 -0.04 1.64 1.33 2z1bB1 LEU 50 HG -0.29 -0.12 -0.22 -0.04 1.64 0.96 2z1bB1 LEU 50 HD13 -0.50 0.00 -0.04 -0.04 0.93 0.35 2z1bB1 LEU 50 HD23 -0.55 0.03 -0.02 -0.04 0.89 0.31 2z1bB1 PRO 51 HA -0.34 0.08 0.37 -0.51 4.44 4.04 2z1bB1 PRO 51 HB2 -1.96 -0.02 0.03 -0.04 2.28 0.29 2z1bB1 PRO 51 HB3 -1.08 0.02 0.09 -0.04 2.02 1.01 2z1bB1 PRO 51 HG2 -1.27 -0.04 0.06 -0.04 2.03 0.74 2z1bB1 PRO 51 HG3 -0.50 0.11 0.05 -0.04 2.03 1.65 2z1bB1 PRO 51 HD2 -0.28 0.01 0.15 -0.04 3.68 3.53 2z1bB1 PRO 51 HD3 -0.20 0.31 -0.43 -0.04 3.65 3.28 2z1bB1 GLY 52 H -0.14 0.11 0.17 -0.55 8.43 8.02 2z1bB1 GLY 52 HA2 0.04 -0.03 0.43 -0.51 4.01 3.94 2z1bB1 GLY 52 HA3 0.06 0.03 0.41 -0.51 4.01 3.99 2z1bB1 VAL 53 H -0.13 0.67 -0.72 -0.55 8.24 7.50 2z1bB1 VAL 53 HA 0.13 0.07 0.55 -0.75 4.13 4.13 2z1bB1 VAL 53 HB -0.15 0.06 0.12 -0.04 2.12 2.11 2z1bB1 VAL 53 HG13 0.11 -0.04 0.12 -0.04 0.97 1.12 2z1bB1 VAL 53 HG23 -0.26 0.05 0.05 -0.04 0.95 0.75 2z1bB1 ALA 54 H 0.22 0.29 0.24 -0.55 8.40 8.61 2z1bB1 ALA 54 HA -0.04 -0.05 0.49 -0.75 4.34 3.99 2z1bB1 ALA 54 HB3 -0.18 0.06 -0.22 -0.04 1.41 1.02 2z1bB1 ARG 55 H -0.06 1.16 0.16 -0.55 8.46 9.17 2z1bB1 ARG 55 HA 0.25 0.11 0.73 -0.75 4.34 4.67 2z1bB1 ARG 55 HB2 -0.05 -0.04 0.24 -0.04 1.90 2.01 2z1bB1 ARG 55 HB3 0.02 0.02 0.05 -0.04 1.80 1.86 2z1bB1 ARG 55 HG2 -0.22 -0.06 -0.11 -0.04 1.67 1.24 2z1bB1 ARG 55 HG3 -0.17 -0.09 -0.01 -0.04 1.67 1.35 2z1bB1 ARG 55 HD2 -0.12 -0.03 -0.02 -0.04 3.22 3.01 2z1bB1 ARG 55 HD3 -0.29 0.37 -0.00 -0.04 3.22 3.26 2z1bB1 TYR 56 H 0.50 0.27 -0.17 -0.55 8.29 8.35 2z1bB1 TYR 56 HA 0.03 -0.12 0.37 -0.75 4.56 4.08 2z1bB1 TYR 56 HB2 0.05 0.01 0.09 -0.04 3.06 3.16 2z1bB1 TYR 56 HB3 0.04 0.13 0.10 -0.04 2.98 3.21 2z1bB1 TYR 56 HD2 0.05 0.19 0.07 -0.04 7.15 7.43 2z1bB1 TYR 56 HE2 0.05 0.00 -0.03 -0.04 6.85 6.83 2z1bB1 GLY 57 H 0.11 0.04 0.13 -0.55 8.43 8.16 2z1bB1 GLY 57 HA2 0.07 0.05 1.05 -0.51 4.01 4.67 2z1bB1 GLY 57 HA3 0.05 0.40 0.41 -0.51 4.01 4.36 2z1bB1 VAL 58 H 0.04 0.31 0.01 -0.55 8.24 8.05 2z1bB1 VAL 58 HA 0.04 0.06 0.18 -0.75 4.13 3.67 2z1bB1 VAL 58 HB 0.02 -0.28 0.09 -0.04 2.12 1.91 2z1bB1 VAL 58 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 2z1bB1 VAL 58 HG23 0.02 0.04 -0.03 -0.04 0.95 0.94 2z1bB1 ASN 59 H 0.03 -0.01 -0.11 -0.55 8.53 7.89 2z1bB1 ASN 59 HA 0.02 0.08 0.34 -0.75 4.76 4.45 2z1bB1 ASN 59 HB2 0.02 -0.14 0.08 -0.04 2.88 2.80 2z1bB1 ASN 59 HB3 0.02 0.05 0.06 -0.04 2.79 2.88 2z1bB1 ASN 59 HD21 0.01 0.09 0.06 -0.04 7.03 7.14 2z1bB1 ASN 59 HD22 0.01 -0.07 0.10 -0.04 7.74 7.74 2z1bB1 GLN 60 H 0.05 0.02 -0.12 -0.55 8.47 7.87 2z1bB1 GLN 60 HA 0.06 0.01 0.38 -0.75 4.36 4.06 2z1bB1 GLN 60 HB2 0.09 0.02 0.07 -0.04 2.15 2.30 2z1bB1 GLN 60 HB3 0.05 -0.01 0.08 -0.04 2.02 2.09 2z1bB1 GLN 60 HG2 0.05 -0.06 -0.06 -0.04 2.40 2.28 2z1bB1 GLN 60 HG3 0.12 0.05 0.08 -0.04 2.39 2.60 2z1bB1 GLN 60 HE21 0.02 0.02 -0.02 -0.04 6.97 6.94 2z1bB1 GLN 60 HE22 0.08 0.04 -0.01 -0.04 7.69 7.76 2z1bB1 LEU 61 H 0.07 0.51 0.56 -0.55 8.37 8.97 2z1bB1 LEU 61 HA 0.10 0.13 0.84 -0.75 4.35 4.66 2z1bB1 LEU 61 HB2 0.08 0.60 -0.08 -0.04 1.64 2.19 2z1bB1 LEU 61 HB3 0.08 -0.04 0.04 -0.04 1.64 1.68 2z1bB1 LEU 61 HG 0.08 -0.12 -0.09 -0.04 1.64 1.46 2z1bB1 LEU 61 HD13 0.09 0.00 -0.22 -0.04 0.93 0.76 2z1bB1 LEU 61 HD23 0.06 -0.01 -0.16 -0.04 0.89 0.74 2z1bB1 GLU 62 H 0.07 0.28 0.26 -0.55 8.60 8.66 2z1bB1 GLU 62 HA 0.29 0.10 0.55 -0.75 4.29 4.48 2z1bB1 GLU 62 HB2 -0.12 0.06 0.20 -0.04 2.09 2.19 2z1bB1 GLU 62 HB3 -0.04 0.10 0.16 -0.04 1.99 2.17 2z1bB1 GLU 62 HG2 -0.02 0.05 0.07 -0.04 2.34 2.40 2z1bB1 GLU 62 HG3 0.02 -0.07 -0.13 -0.04 2.34 2.12 2z1bB1 GLU 63 H 0.10 0.04 -1.17 -0.55 8.60 7.01 2z1bB1 GLU 63 HA 0.08 0.24 0.82 -0.75 4.29 4.67 2z1bB1 GLU 63 HB2 0.08 -0.05 -0.18 -0.04 2.09 1.91 2z1bB1 GLU 63 HB3 0.07 0.04 0.00 -0.04 1.99 2.07 2z1bB1 GLU 63 HG2 0.05 0.07 -0.02 -0.04 2.34 2.39 2z1bB1 GLU 63 HG3 0.05 -0.03 -0.29 -0.04 2.34 2.02 2z1bB1 MET 64 H 0.06 0.28 -0.04 -0.55 8.47 8.22 2z1bB1 MET 64 HA -0.02 0.20 0.81 -0.75 4.52 4.75 2z1bB1 MET 64 HB2 -0.46 0.02 0.07 -0.04 2.15 1.74 2z1bB1 MET 64 HB3 -0.09 0.02 0.05 -0.04 2.03 1.97 2z1bB1 MET 64 HG2 -0.30 0.02 0.01 -0.04 2.63 2.32 2z1bB1 MET 64 HG3 -0.10 0.03 -0.09 -0.04 2.56 2.36 2z1bB1 MET 64 HE3 -0.74 0.01 0.02 -0.04 2.10 1.35 2z1bB1 LEU 65 H 0.05 0.23 0.14 -0.55 8.37 8.24 2z1bB1 LEU 65 HA -0.11 0.10 0.53 -0.75 4.35 4.11 2z1bB1 LEU 65 HB2 -0.15 0.03 -0.00 -0.04 1.64 1.48 2z1bB1 LEU 65 HB3 -0.54 0.03 -0.02 -0.04 1.64 1.06 2z1bB1 LEU 65 HG 0.06 0.22 0.09 -0.04 1.64 1.97 2z1bB1 LEU 65 HD13 0.01 0.01 -0.13 -0.04 0.93 0.79 2z1bB1 LEU 65 HD23 -0.07 -0.02 -0.15 -0.04 0.89 0.61 2z1bB1 ARG 66 H 0.18 0.02 -0.33 -0.55 8.46 7.79 2z1bB1 ARG 66 HA 0.25 0.08 0.23 -0.75 4.34 4.15 2z1bB1 ARG 66 HB2 0.16 0.26 0.02 -0.04 1.90 2.30 2z1bB1 ARG 66 HB3 0.08 0.02 -0.10 -0.04 1.80 1.76 2z1bB1 ARG 66 HG2 0.06 -0.02 -0.08 -0.04 1.67 1.58 2z1bB1 ARG 66 HG3 0.09 -0.03 -0.17 -0.04 1.67 1.52 2z1bB1 ARG 66 HD2 0.06 0.06 0.06 -0.04 3.22 3.35 2z1bB1 ARG 66 HD3 0.05 -0.03 -0.01 -0.04 3.22 3.19 2z1bB1 PRO 67 HA 0.01 0.07 0.40 -0.51 4.44 4.41 2z1bB1 PRO 67 HB2 -0.01 0.02 -0.07 -0.04 2.28 2.18 2z1bB1 PRO 67 HB3 0.01 0.01 0.02 -0.04 2.02 2.01 2z1bB1 PRO 67 HG2 -0.02 0.06 -0.06 -0.04 2.03 1.96 2z1bB1 PRO 67 HG3 0.01 0.07 -0.04 -0.04 2.03 2.02 2z1bB1 PRO 67 HD2 0.02 -0.10 -1.01 -0.04 3.68 2.55 2z1bB1 PRO 67 HD3 0.04 0.15 -0.18 -0.04 3.65 3.61 2z1bB1 LEU 68 H -0.05 0.26 -0.25 -0.55 8.37 7.79 2z1bB1 LEU 68 HA -0.07 0.04 0.44 -0.75 4.35 4.00 2z1bB1 LEU 68 HB2 -0.12 0.04 0.20 -0.04 1.64 1.73 2z1bB1 LEU 68 HB3 -0.12 -0.05 0.02 -0.04 1.64 1.44 2z1bB1 LEU 68 HG -0.08 0.24 0.13 -0.04 1.64 1.89 2z1bB1 LEU 68 HD13 -0.14 -0.02 -0.01 -0.04 0.93 0.72 2z1bB1 LEU 68 HD23 -0.12 -0.03 -0.01 -0.04 0.89 0.68 2z1bB1 VAL 69 H -0.15 0.73 0.05 -0.55 8.24 8.33 2z1bB1 VAL 69 HA -0.12 -0.03 0.37 -0.75 4.13 3.60 2z1bB1 VAL 69 HB -0.09 0.08 -0.05 -0.04 2.12 2.01 2z1bB1 VAL 69 HG13 0.00 0.03 -0.13 -0.04 0.97 0.84 2z1bB1 VAL 69 HG23 -0.69 -0.00 -0.09 -0.04 0.95 0.13 2z1bB1 GLU 70 H -0.02 0.33 -0.63 -0.55 8.60 7.74 2z1bB1 GLU 70 HA 0.01 0.01 0.42 -0.75 4.29 3.98 2z1bB1 GLU 70 HB2 0.00 0.24 0.16 -0.04 2.09 2.45 2z1bB1 GLU 70 HB3 0.01 -0.08 0.01 -0.04 1.99 1.88 2z1bB1 GLU 70 HG2 0.04 0.45 0.08 -0.04 2.34 2.87 2z1bB1 GLU 70 HG3 0.03 -0.13 -0.04 -0.04 2.34 2.16 2z1bB1 ALA 71 H -0.03 0.38 -0.02 -0.55 8.40 8.19 2z1bB1 ALA 71 HA -0.01 -0.04 0.41 -0.75 4.34 3.94 2z1bB1 ALA 71 HB3 -0.04 -0.03 0.10 -0.04 1.41 1.40 2z1bB1 GLY 72 H -0.03 0.17 -0.81 -0.55 8.43 7.21 2z1bB1 GLY 72 HA2 -0.02 0.14 0.27 -0.51 4.01 3.89 2z1bB1 GLY 72 HA3 -0.02 0.06 0.75 -0.51 4.01 4.29 2z1bB1 LEU 73 H -0.07 0.04 -0.12 -0.55 8.37 7.68 2z1bB1 LEU 73 HA -0.05 0.03 0.42 -0.75 4.35 4.00 2z1bB1 LEU 73 HB2 -0.10 -0.08 -0.13 -0.04 1.64 1.29 2z1bB1 LEU 73 HB3 -0.11 0.00 -0.11 -0.04 1.64 1.38 2z1bB1 LEU 73 HG -0.04 -0.13 0.15 -0.04 1.64 1.58 2z1bB1 LEU 73 HD13 -0.07 -0.02 -0.04 -0.04 0.93 0.75 2z1bB1 LEU 73 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 2z1bB1 ARG 74 H -0.04 0.07 0.27 -0.55 8.46 8.21 2z1bB1 ARG 74 HA -0.04 0.29 1.06 -0.75 4.34 4.90 2z1bB1 ARG 74 HB2 -0.03 0.15 0.13 -0.04 1.90 2.12 2z1bB1 ARG 74 HB3 -0.03 -0.07 0.02 -0.04 1.80 1.69 2z1bB1 ARG 74 HG2 -0.02 0.19 -0.32 -0.04 1.67 1.47 2z1bB1 ARG 74 HG3 -0.02 -0.08 -0.10 -0.04 1.67 1.43 2z1bB1 ARG 74 HD2 -0.02 -0.05 0.08 -0.04 3.22 3.19 2z1bB1 ARG 74 HD3 -0.02 0.10 -0.03 -0.04 3.22 3.23 2z1bB1 CYS 75 H -0.03 0.10 0.29 -0.55 8.50 8.31 2z1bB1 CYS 75 HA -0.04 0.21 0.86 -0.75 4.58 4.85 2z1bB1 CYS 75 HB2 -0.04 0.09 -0.21 -0.04 2.97 2.76 2z1bB1 CYS 75 HB3 -0.05 -0.02 0.01 -0.04 2.97 2.88 2z1bB1 VAL 76 H -0.05 0.55 0.31 -0.55 8.24 8.50 2z1bB1 VAL 76 HA -0.04 0.23 0.77 -0.75 4.13 4.33 2z1bB1 VAL 76 HB -0.07 -0.03 -0.11 -0.04 2.12 1.87 2z1bB1 VAL 76 HG13 -0.02 -0.00 -0.23 -0.04 0.97 0.68 2z1bB1 VAL 76 HG23 -0.05 -0.02 -0.13 -0.04 0.95 0.72 2z1bB1 LEU 77 H -0.12 0.65 0.26 -0.55 8.37 8.61 2z1bB1 LEU 77 HA -0.17 0.52 0.97 -0.75 4.35 4.91 2z1bB1 LEU 77 HB2 -0.13 -0.02 -0.12 -0.04 1.64 1.34 2z1bB1 LEU 77 HB3 -0.23 -0.08 -0.05 -0.04 1.64 1.23 2z1bB1 LEU 77 HG -0.15 0.02 -0.22 -0.04 1.64 1.25 2z1bB1 LEU 77 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.72 2z1bB1 LEU 77 HD23 -0.27 0.08 -0.33 -0.04 0.89 0.33 2z1bB1 ILE 78 H -0.18 0.61 0.37 -0.55 8.25 8.50 2z1bB1 ILE 78 HA -0.11 0.19 0.83 -0.75 4.18 4.33 2z1bB1 ILE 78 HB -0.02 -0.05 0.09 -0.04 1.89 1.87 2z1bB1 ILE 78 HG12 -0.00 -0.03 -0.15 -0.04 1.49 1.26 2z1bB1 ILE 78 HG13 -0.04 0.02 -0.22 -0.04 1.21 0.93 2z1bB1 ILE 78 HG23 0.03 -0.02 -0.26 -0.04 0.93 0.65 2z1bB1 ILE 78 HD13 -0.04 0.01 -0.24 -0.04 0.88 0.57 2z1bB1 PHE 79 H 0.12 0.59 0.26 -0.55 8.34 8.76 2z1bB1 PHE 79 HA 0.16 0.08 0.89 -0.75 4.62 4.99 2z1bB1 PHE 79 HB2 0.30 0.14 0.20 -0.04 3.15 3.74 2z1bB1 PHE 79 HB3 0.36 0.03 -0.03 -0.04 3.06 3.37 2z1bB1 PHE 79 HD2 0.05 0.09 -0.08 -0.04 7.28 7.30 2z1bB1 PHE 79 HE2 0.18 -0.04 -0.11 -0.04 7.38 7.37 2z1bB1 PHE 79 HZ 0.41 -0.03 -0.12 -0.04 7.32 7.53 2z1bB1 GLY 80 H 0.21 0.13 0.07 -0.55 8.43 8.29 2z1bB1 GLY 80 HA2 0.13 0.16 0.53 -0.51 4.01 4.32 2z1bB1 GLY 80 HA3 0.12 -0.10 0.28 -0.51 4.01 3.80 2z1bB1 VAL 81 H 0.08 0.82 0.33 -0.55 8.24 8.92 2z1bB1 VAL 81 HA 0.03 0.30 0.96 -0.75 4.13 4.66 2z1bB1 VAL 81 HB 0.01 -0.08 0.04 -0.04 2.12 2.05 2z1bB1 VAL 81 HG13 -0.07 0.05 -0.13 -0.04 0.97 0.77 2z1bB1 VAL 81 HG23 -0.05 0.04 -0.22 -0.04 0.95 0.68 2z1bB1 PRO 82 HA 0.02 -0.16 0.71 -0.51 4.44 4.49 2z1bB1 PRO 82 HB2 0.02 -0.01 0.04 -0.04 2.28 2.29 2z1bB1 PRO 82 HB3 0.03 0.05 0.10 -0.04 2.02 2.16 2z1bB1 PRO 82 HG2 0.03 0.14 0.16 -0.04 2.03 2.32 2z1bB1 PRO 82 HG3 0.04 -0.03 -0.00 -0.04 2.03 1.99 2z1bB1 PRO 82 HD2 0.03 0.27 0.21 -0.04 3.68 4.15 2z1bB1 PRO 82 HD3 0.05 0.06 -0.19 -0.04 3.65 3.52 2z1bB1 SER 83 H 0.00 -0.11 0.35 -0.55 8.46 8.16 2z1bB1 SER 83 HA -0.00 0.34 0.89 -0.75 4.49 4.97 2z1bB1 SER 83 HB2 -0.01 0.01 0.18 -0.04 3.95 4.09 2z1bB1 SER 83 HB3 -0.02 0.14 -0.07 -0.04 3.93 3.95 2z1bB1 ARG 84 H 0.00 -0.18 0.26 -0.55 8.46 7.99 2z1bB1 ARG 84 HA -0.00 0.23 0.83 -0.75 4.34 4.65 2z1bB1 ARG 84 HB2 -0.00 0.03 -0.06 -0.04 1.90 1.82 2z1bB1 ARG 84 HB3 0.00 -0.06 0.05 -0.04 1.80 1.75 2z1bB1 ARG 84 HG2 0.00 0.00 -0.01 -0.04 1.67 1.62 2z1bB1 ARG 84 HG3 0.00 -0.00 0.04 -0.04 1.67 1.67 2z1bB1 ARG 84 HD2 -0.00 0.06 0.11 -0.04 3.22 3.34 2z1bB1 ARG 84 HD3 -0.00 0.00 0.02 -0.04 3.22 3.19 2z1bB1 VAL 85 H 0.01 -0.19 0.12 -0.55 8.24 7.62 2z1bB1 VAL 85 HA 0.01 0.12 0.63 -0.75 4.13 4.13 2z1bB1 VAL 85 HB 0.02 0.02 0.03 -0.04 2.12 2.15 2z1bB1 VAL 85 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 2z1bB1 VAL 85 HG23 0.01 -0.02 -0.03 -0.04 0.95 0.87 2z1bB1 PRO 86 HA 0.02 0.11 0.30 -0.51 4.44 4.36 2z1bB1 PRO 86 HB2 0.03 -0.08 0.17 -0.04 2.28 2.35 2z1bB1 PRO 86 HB3 0.02 -0.00 0.18 -0.04 2.02 2.18 2z1bB1 PRO 86 HG2 0.01 0.00 0.08 -0.04 2.03 2.09 2z1bB1 PRO 86 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2z1bB1 PRO 86 HD2 0.02 0.06 0.14 -0.04 3.68 3.86 2z1bB1 PRO 86 HD3 0.01 0.18 0.20 -0.04 3.65 4.00 2z1bB1 LYS 87 H 0.04 -0.23 0.17 -0.55 8.42 7.85 2z1bB1 LYS 87 HA 0.06 0.28 0.65 -0.75 4.32 4.55 2z1bB1 LYS 87 HB2 0.06 -0.13 -0.02 -0.04 1.87 1.75 2z1bB1 LYS 87 HB3 0.10 0.04 -0.00 -0.04 1.79 1.89 2z1bB1 LYS 87 HG2 0.04 0.19 -0.04 -0.04 1.46 1.61 2z1bB1 LYS 87 HG3 0.03 -0.14 -0.89 -0.04 1.46 0.42 2z1bB1 LYS 87 HD2 0.01 -0.10 -0.08 -0.04 1.69 1.48 2z1bB1 LYS 87 HD3 0.04 0.02 -0.04 -0.04 1.68 1.65 2z1bB1 LYS 87 HE2 0.02 0.10 -0.04 -0.04 2.99 3.02 2z1bB1 LYS 87 HE3 0.01 -0.02 -0.09 -0.04 2.99 2.84 2z1bB1 ASP 88 H 0.06 -0.13 0.17 -0.55 8.40 7.94 2z1bB1 ASP 88 HA 0.07 -0.00 0.38 -0.75 4.63 4.32 2z1bB1 ASP 88 HB2 0.07 0.35 -0.35 -0.04 2.71 2.74 2z1bB1 ASP 88 HB3 0.08 -0.34 -0.04 -0.04 2.70 2.35 2z1bB1 GLU 89 H 0.09 -0.01 0.19 -0.55 8.60 8.33 2z1bB1 GLU 89 HA 0.20 0.19 0.85 -0.75 4.29 4.77 2z1bB1 GLU 89 HB2 0.08 0.00 0.02 -0.04 2.09 2.15 2z1bB1 GLU 89 HB3 0.15 0.04 0.08 -0.04 1.99 2.21 2z1bB1 GLU 89 HG2 0.20 0.08 -0.07 -0.04 2.34 2.50 2z1bB1 GLU 89 HG3 0.11 -0.13 -0.13 -0.04 2.34 2.14 2z1bB1 GLN 90 H 0.09 -0.09 0.05 -0.55 8.47 7.98 2z1bB1 GLN 90 HA 0.39 0.29 0.80 -0.75 4.36 5.08 2z1bB1 GLN 90 HB2 0.06 -0.04 0.05 -0.04 2.15 2.17 2z1bB1 GLN 90 HB3 0.12 0.02 0.17 -0.04 2.02 2.29 2z1bB1 GLN 90 HG2 -0.36 0.07 -0.03 -0.04 2.40 2.04 2z1bB1 GLN 90 HG3 -0.06 -0.04 -0.13 -0.04 2.39 2.11 2z1bB1 GLN 90 HE21 -0.07 0.02 -0.01 -0.04 6.97 6.86 2z1bB1 GLN 90 HE22 -0.08 -0.01 -0.03 -0.04 7.69 7.53 2z1bB1 GLY 91 H 0.09 0.23 -0.49 -0.55 8.43 7.71 2z1bB1 GLY 91 HA2 0.05 0.24 0.09 -0.51 4.01 3.88 2z1bB1 GLY 91 HA3 0.04 0.05 0.40 -0.51 4.01 3.99 2z1bB1 SER 92 H 0.06 0.34 0.26 -0.55 8.46 8.58 2z1bB1 SER 92 HA 0.05 0.04 0.37 -0.75 4.49 4.19 2z1bB1 SER 92 HB2 0.03 -0.02 0.12 -0.04 3.95 4.04 2z1bB1 SER 92 HB3 0.05 0.10 -0.04 -0.04 3.93 3.99 2z1bB1 ALA 93 H 0.05 0.09 -1.38 -0.55 8.40 6.61 2z1bB1 ALA 93 HA 0.03 0.08 0.57 -0.75 4.34 4.27 2z1bB1 ALA 93 HB3 0.04 0.04 -0.06 -0.04 1.41 1.40 2z1bB1 ALA 94 H 0.06 -0.08 -0.27 -0.55 8.40 7.57 2z1bB1 ALA 94 HA 0.07 0.19 0.68 -0.75 4.34 4.53 2z1bB1 ALA 94 HB3 0.13 0.03 -0.03 -0.04 1.41 1.49 2z1bB1 ASP 95 H 0.04 -0.08 -0.64 -0.55 8.40 7.18 2z1bB1 ASP 95 HA 0.05 0.25 0.81 -0.75 4.63 4.99 2z1bB1 ASP 95 HB2 0.04 -0.09 0.13 -0.04 2.71 2.75 2z1bB1 ASP 95 HB3 0.04 0.07 -0.05 -0.04 2.70 2.71 2z1bB1 SER 96 H 0.02 0.42 0.04 -0.55 8.46 8.39 2z1bB1 SER 96 HA 0.00 0.04 0.38 -0.75 4.49 4.15 2z1bB1 SER 96 HB2 0.01 0.15 0.19 -0.04 3.95 4.26 2z1bB1 SER 96 HB3 0.01 -0.00 0.03 -0.04 3.93 3.92 2z1bB1 GLU 97 H -0.01 0.13 0.14 -0.55 8.60 8.32 2z1bB1 GLU 97 HA -0.04 0.17 0.35 -0.75 4.29 4.02 2z1bB1 GLU 97 HB2 -0.02 0.06 0.06 -0.04 2.09 2.15 2z1bB1 GLU 97 HB3 -0.02 0.05 0.10 -0.04 1.99 2.08 2z1bB1 GLU 97 HG2 -0.01 -0.12 0.03 -0.04 2.34 2.19 2z1bB1 GLU 97 HG3 -0.01 0.04 -0.05 -0.04 2.34 2.28 2z1bB1 ASP 98 H -0.01 -0.05 -0.72 -0.55 8.40 7.07 2z1bB1 ASP 98 HA -0.02 0.21 0.59 -0.75 4.63 4.66 2z1bB1 ASP 98 HB2 -0.00 -0.08 -0.04 -0.04 2.71 2.55 2z1bB1 ASP 98 HB3 -0.00 -0.01 0.00 -0.04 2.70 2.65 2z1bB1 SER 99 H -0.03 0.58 -0.46 -0.55 8.46 7.99 2z1bB1 SER 99 HA -0.00 0.18 0.35 -0.75 4.49 4.26 2z1bB1 SER 99 HB2 -0.03 0.01 -0.42 -0.04 3.95 3.47 2z1bB1 SER 99 HB3 -0.11 -0.05 -0.11 -0.04 3.93 3.62 2z1bB1 PRO 100 HA 0.00 0.09 0.14 -0.51 4.44 4.17 2z1bB1 PRO 100 HB2 0.04 0.07 -0.37 -0.04 2.28 1.99 2z1bB1 PRO 100 HB3 0.03 -0.01 -0.42 -0.04 2.02 1.57 2z1bB1 PRO 100 HG2 0.05 -0.09 -0.04 -0.04 2.03 1.91 2z1bB1 PRO 100 HG3 0.04 0.04 -0.18 -0.04 2.03 1.90 2z1bB1 PRO 100 HD2 0.02 0.13 0.16 -0.04 3.68 3.96 2z1bB1 PRO 100 HD3 0.02 0.13 0.14 -0.04 3.65 3.90 2z1bB1 THR 101 H -0.03 0.06 -0.71 -0.55 8.28 7.04 2z1bB1 THR 101 HA -0.00 0.09 0.40 -0.75 4.39 4.11 2z1bB1 THR 101 HB 0.09 -0.02 -0.04 -0.04 4.32 4.31 2z1bB1 THR 101 HG23 -0.30 -0.05 -0.02 -0.04 1.22 0.82 2z1bB1 ILE 102 H -0.26 0.17 -0.08 -0.55 8.25 7.53 2z1bB1 ILE 102 HA -0.21 0.03 0.24 -0.75 4.18 3.48 2z1bB1 ILE 102 HB -0.11 0.12 -0.13 -0.04 1.89 1.72 2z1bB1 ILE 102 HG12 -0.25 -0.07 -0.03 -0.04 1.49 1.10 2z1bB1 ILE 102 HG13 -0.18 0.09 -0.11 -0.04 1.21 0.97 2z1bB1 ILE 102 HG23 -0.11 0.01 -0.02 -0.04 0.93 0.76 2z1bB1 ILE 102 HD13 -0.66 -0.00 -0.08 -0.04 0.88 0.10 2z1bB1 GLU 103 H -0.06 0.20 -0.87 -0.55 8.60 7.32 2z1bB1 GLU 103 HA -0.03 0.07 0.43 -0.75 4.29 4.00 2z1bB1 GLU 103 HB2 -0.01 0.07 -0.12 -0.04 2.09 1.99 2z1bB1 GLU 103 HB3 -0.01 -0.06 -0.14 -0.04 1.99 1.75 2z1bB1 GLU 103 HG2 -0.02 -0.01 -0.09 -0.04 2.34 2.18 2z1bB1 GLU 103 HG3 -0.03 0.10 -0.25 -0.04 2.34 2.13 2z1bB1 ALA 104 H -0.02 0.36 -0.12 -0.55 8.40 8.08 2z1bB1 ALA 104 HA 0.02 0.00 0.30 -0.75 4.34 3.91 2z1bB1 ALA 104 HB3 0.02 -0.01 0.07 -0.04 1.41 1.44 2z1bB1 VAL 105 H -0.02 0.44 -0.09 -0.55 8.24 8.02 2z1bB1 VAL 105 HA 0.01 -0.03 0.18 -0.75 4.13 3.54 2z1bB1 VAL 105 HB -0.01 -0.09 -0.09 -0.04 2.12 1.90 2z1bB1 VAL 105 HG13 -0.06 -0.01 -0.06 -0.04 0.97 0.80 2z1bB1 VAL 105 HG23 0.01 0.03 -0.34 -0.04 0.95 0.60 2z1bB1 ARG 106 H -0.03 0.38 -0.22 -0.55 8.46 8.04 2z1bB1 ARG 106 HA -0.01 0.08 0.32 -0.75 4.34 3.97 2z1bB1 ARG 106 HB2 -0.02 0.02 0.14 -0.04 1.90 2.00 2z1bB1 ARG 106 HB3 -0.02 -0.09 0.01 -0.04 1.80 1.67 2z1bB1 ARG 106 HG2 -0.02 0.25 0.16 -0.04 1.67 2.01 2z1bB1 ARG 106 HG3 -0.04 0.26 0.18 -0.04 1.67 2.03 2z1bB1 ARG 106 HD2 -0.03 -0.08 0.02 -0.04 3.22 3.09 2z1bB1 ARG 106 HD3 -0.02 -0.06 0.04 -0.04 3.22 3.13 2z1bB1 LEU 107 H -0.00 0.63 -0.14 -0.55 8.37 8.32 2z1bB1 LEU 107 HA -0.01 -0.07 0.41 -0.75 4.35 3.92 2z1bB1 LEU 107 HB2 0.00 -0.08 0.10 -0.04 1.64 1.62 2z1bB1 LEU 107 HB3 0.02 0.19 0.16 -0.04 1.64 1.97 2z1bB1 LEU 107 HG 0.01 -0.04 -0.22 -0.04 1.64 1.35 2z1bB1 LEU 107 HD13 -0.02 -0.04 0.08 -0.04 0.93 0.91 2z1bB1 LEU 107 HD23 0.03 -0.06 -0.02 -0.04 0.89 0.80 2z1bB1 LEU 108 H 0.03 0.77 -0.24 -0.55 8.37 8.38 2z1bB1 LEU 108 HA 0.16 -0.07 0.51 -0.75 4.35 4.20 2z1bB1 LEU 108 HB2 0.06 0.06 0.00 -0.04 1.64 1.73 2z1bB1 LEU 108 HB3 0.14 -0.07 -0.12 -0.04 1.64 1.55 2z1bB1 LEU 108 HG 0.05 -0.02 -0.60 -0.04 1.64 1.03 2z1bB1 LEU 108 HD13 0.05 -0.04 -0.20 -0.04 0.93 0.70 2z1bB1 LEU 108 HD23 0.12 -0.06 -0.23 -0.04 0.89 0.68 2z1bB1 ARG 109 H 0.03 0.98 0.12 -0.55 8.46 9.04 2z1bB1 ARG 109 HA 0.05 0.10 0.29 -0.75 4.34 4.02 2z1bB1 ARG 109 HB2 0.01 0.02 -0.00 -0.04 1.90 1.88 2z1bB1 ARG 109 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 2z1bB1 ARG 109 HG2 0.02 -0.18 -0.06 -0.04 1.67 1.42 2z1bB1 ARG 109 HG3 0.01 0.27 -0.03 -0.04 1.67 1.88 2z1bB1 ARG 109 HD2 0.03 0.04 0.08 -0.04 3.22 3.32 2z1bB1 ARG 109 HD3 0.02 -0.15 0.08 -0.04 3.22 3.13 2z1bB1 LYS 110 H 0.00 0.20 -0.88 -0.55 8.42 7.18 2z1bB1 LYS 110 HA -0.02 0.08 0.58 -0.75 4.32 4.20 2z1bB1 LYS 110 HB2 -0.02 0.23 0.07 -0.04 1.87 2.11 2z1bB1 LYS 110 HB3 -0.05 -0.10 0.15 -0.04 1.79 1.75 2z1bB1 LYS 110 HG2 -0.04 -0.09 -0.03 -0.04 1.46 1.27 2z1bB1 LYS 110 HG3 -0.04 -0.02 -0.05 -0.04 1.46 1.31 2z1bB1 LYS 110 HD2 -0.02 -0.02 -0.03 -0.04 1.69 1.58 2z1bB1 LYS 110 HD3 -0.02 -0.08 -0.02 -0.04 1.68 1.52 2z1bB1 LYS 110 HE2 -0.01 0.07 -0.17 -0.04 2.99 2.84 2z1bB1 LYS 110 HE3 -0.01 -0.05 -0.05 -0.04 2.99 2.84 2z1bB1 THR 111 H -0.10 0.44 0.12 -0.55 8.28 8.19 2z1bB1 THR 111 HA -0.25 -0.06 0.37 -0.75 4.39 3.70 2z1bB1 THR 111 HB -0.50 0.03 0.12 -0.04 4.32 3.93 2z1bB1 THR 111 HG23 -0.83 -0.05 0.02 -0.04 1.22 0.31 2z1bB1 PHE 112 H -0.01 0.67 -0.42 -0.55 8.34 8.03 2z1bB1 PHE 112 HA -0.00 0.11 0.82 -0.75 4.62 4.79 2z1bB1 PHE 112 HB2 -0.00 0.09 0.02 -0.04 3.15 3.21 2z1bB1 PHE 112 HB3 -0.00 -0.04 -0.15 -0.04 3.06 2.83 2z1bB1 PHE 112 HD2 -0.00 0.06 -0.08 -0.04 7.28 7.21 2z1bB1 PHE 112 HE2 -0.00 -0.03 -0.11 -0.04 7.38 7.20 2z1bB1 PHE 112 HZ -0.00 -0.18 -0.09 -0.04 7.32 7.01 2z1bB1 PRO 113 HA 0.04 0.24 0.49 -0.51 4.44 4.70 2z1bB1 PRO 113 HB2 0.02 -0.06 0.04 -0.04 2.28 2.24 2z1bB1 PRO 113 HB3 0.01 0.09 0.12 -0.04 2.02 2.19 2z1bB1 PRO 113 HG2 0.04 -0.04 0.00 -0.04 2.03 1.99 2z1bB1 PRO 113 HG3 0.01 -0.02 0.04 -0.04 2.03 2.02 2z1bB1 PRO 113 HD2 0.08 0.04 0.16 -0.04 3.68 3.92 2z1bB1 PRO 113 HD3 -0.01 0.34 -0.13 -0.04 3.65 3.82 2z1bB1 SER 114 H 0.10 0.09 -0.37 -0.55 8.46 7.73 2z1bB1 SER 114 HA 0.03 0.19 0.81 -0.75 4.49 4.76 2z1bB1 SER 114 HB2 0.03 -0.04 -0.02 -0.04 3.95 3.89 2z1bB1 SER 114 HB3 0.05 -0.01 0.12 -0.04 3.93 4.05 2z1bB1 LEU 115 H 0.04 0.40 -0.34 -0.55 8.37 7.93 2z1bB1 LEU 115 HA -0.01 0.21 0.72 -0.75 4.35 4.52 2z1bB1 LEU 115 HB2 0.02 -0.04 -0.33 -0.04 1.64 1.25 2z1bB1 LEU 115 HB3 0.07 0.16 -0.16 -0.04 1.64 1.67 2z1bB1 LEU 115 HG -0.03 0.04 -0.56 -0.04 1.64 1.05 2z1bB1 LEU 115 HD13 -0.14 -0.00 -0.31 -0.04 0.93 0.44 2z1bB1 LEU 115 HD23 -0.06 -0.03 -0.27 -0.04 0.89 0.49 2z1bB1 LEU 116 H -0.03 0.57 0.14 -0.55 8.37 8.51 2z1bB1 LEU 116 HA -0.01 0.10 0.64 -0.75 4.35 4.33 2z1bB1 LEU 116 HB2 -0.03 0.34 0.25 -0.04 1.64 2.16 2z1bB1 LEU 116 HB3 -0.04 -0.23 0.23 -0.04 1.64 1.56 2z1bB1 LEU 116 HG -0.03 -0.03 -0.06 -0.04 1.64 1.48 2z1bB1 LEU 116 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 2z1bB1 LEU 116 HD23 -0.02 0.02 -0.04 -0.04 0.89 0.81 2z1bB1 VAL 117 H -0.01 0.28 0.16 -0.55 8.24 8.13 2z1bB1 VAL 117 HA -0.02 0.13 0.69 -0.75 4.13 4.18 2z1bB1 VAL 117 HB 0.01 -0.13 0.23 -0.04 2.12 2.18 2z1bB1 VAL 117 HG13 0.01 -0.02 -0.18 -0.04 0.97 0.74 2z1bB1 VAL 117 HG23 0.02 0.08 -0.11 -0.04 0.95 0.90 2z1bB1 ALA 118 H -0.06 0.86 0.37 -0.55 8.40 9.04 2z1bB1 ALA 118 HA -0.05 0.22 1.08 -0.75 4.34 4.83 2z1bB1 ALA 118 HB3 -0.09 -0.01 -0.09 -0.04 1.41 1.18 2z1bB1 CYS 119 H -0.04 0.58 0.20 -0.55 8.50 8.70 2z1bB1 CYS 119 HA -0.08 0.06 1.04 -0.75 4.58 4.85 2z1bB1 CYS 119 HB2 0.04 -0.03 -0.01 -0.04 2.97 2.93 2z1bB1 CYS 119 HB3 0.14 0.05 -0.07 -0.04 2.97 3.04 2z1bB1 ASP 120 H -0.25 0.45 0.22 -0.55 8.40 8.27 2z1bB1 ASP 120 HA -0.04 0.15 0.57 -0.75 4.63 4.55 2z1bB1 ASP 120 HB2 -0.48 0.00 -0.04 -0.04 2.71 2.15 2z1bB1 ASP 120 HB3 -0.44 0.11 0.13 -0.04 2.70 2.46 2z1bB1 VAL 121 H -0.07 0.28 -0.14 -0.55 8.24 7.76 2z1bB1 VAL 121 HA -0.27 0.24 0.94 -0.75 4.13 4.29 2z1bB1 VAL 121 HB -0.13 -0.15 0.06 -0.04 2.12 1.86 2z1bB1 VAL 121 HG13 -0.15 0.02 -0.09 -0.04 0.97 0.70 2z1bB1 VAL 121 HG23 -0.39 0.02 -0.18 -0.04 0.95 0.36 2z1bB1 CYS 122 H -0.10 0.24 -0.01 -0.55 8.50 8.08 2z1bB1 CYS 122 HA -0.22 0.01 0.62 -0.75 4.58 4.25 2z1bB1 CYS 122 HB2 -0.20 -0.00 -0.27 -0.04 2.97 2.46 2z1bB1 CYS 122 HB3 -0.16 0.13 0.07 -0.04 2.97 2.98 2z1bB1 LEU 123 H -0.19 0.29 0.13 -0.55 8.37 8.05 2z1bB1 LEU 123 HA -0.04 0.08 0.72 -0.75 4.35 4.36 2z1bB1 LEU 123 HB2 -0.06 -0.03 -0.07 -0.04 1.64 1.44 2z1bB1 LEU 123 HB3 -0.05 0.06 -0.11 -0.04 1.64 1.50 2z1bB1 LEU 123 HG -0.25 0.16 -0.18 -0.04 1.64 1.33 2z1bB1 LEU 123 HD13 -0.11 0.06 0.02 -0.04 0.93 0.86 2z1bB1 LEU 123 HD23 -0.15 -0.15 -0.36 -0.04 0.89 0.19 2z1bB1 CYS 124 H 0.02 -0.05 -0.03 -0.55 8.50 7.90 2z1bB1 CYS 124 HA 0.04 0.35 0.86 -0.75 4.58 5.08 2z1bB1 CYS 124 HB2 0.05 -0.27 0.08 -0.04 2.97 2.79 2z1bB1 CYS 124 HB3 0.05 0.19 0.10 -0.04 2.97 3.26 2z1bB1 PRO 125 HA 0.08 0.51 0.82 -0.51 4.44 5.34 2z1bB1 PRO 125 HB2 -0.05 -0.09 0.14 -0.04 2.28 2.24 2z1bB1 PRO 125 HB3 0.02 -0.13 -0.13 -0.04 2.02 1.74 2z1bB1 PRO 125 HG2 -0.05 -0.18 -0.29 -0.04 2.03 1.47 2z1bB1 PRO 125 HG3 -0.05 0.38 -0.04 -0.04 2.03 2.28 2z1bB1 PRO 125 HD2 0.04 0.25 -0.35 -0.04 3.68 3.57 2z1bB1 PRO 125 HD3 0.00 -0.19 -0.47 -0.04 3.65 2.95 2z1bB1 TYR 126 H 0.16 0.18 0.18 -0.55 8.29 8.27 2z1bB1 TYR 126 HA 0.05 0.21 0.58 -0.75 4.56 4.64 2z1bB1 TYR 126 HB2 0.04 0.02 0.15 -0.04 3.06 3.23 2z1bB1 TYR 126 HB3 0.05 0.01 0.09 -0.04 2.98 3.09 2z1bB1 TYR 126 HD2 0.07 0.07 0.04 -0.04 7.15 7.29 2z1bB1 TYR 126 HE2 0.09 -0.04 -0.01 -0.04 6.85 6.85 2z1bB1 THR 127 H -0.20 -0.04 -0.53 -0.55 8.28 6.96 2z1bB1 THR 127 HA -0.08 0.07 0.87 -0.75 4.39 4.50 2z1bB1 THR 127 HB -0.22 0.09 0.20 -0.04 4.32 4.35 2z1bB1 THR 127 HG23 -0.16 -0.01 0.04 -0.04 1.22 1.05 2z1bB1 SER 128 H -0.10 0.21 0.10 -0.55 8.46 8.12 2z1bB1 SER 128 HA 0.07 0.21 0.63 -0.75 4.49 4.65 2z1bB1 SER 128 HB2 0.02 0.04 0.02 -0.04 3.95 4.00 2z1bB1 SER 128 HB3 0.01 -0.15 0.20 -0.04 3.93 3.94 2z1bB1 HIS 129 H 0.10 0.08 0.12 -0.55 8.41 8.17 2z1bB1 HIS 129 HA -0.05 -0.03 0.34 -0.75 4.63 4.13 2z1bB1 HIS 129 HB2 0.18 0.08 0.08 -0.04 3.26 3.56 2z1bB1 HIS 129 HB3 -0.00 -0.13 0.19 -0.04 3.20 3.21 2z1bB1 HIS 129 HD2 -0.03 0.15 0.11 -0.04 6.97 7.15 2z1bB1 HIS 129 HE1 0.00 0.06 0.00 -0.04 7.75 7.77 2z1bB1 GLY 130 H -0.07 -0.04 0.09 -0.55 8.43 7.87 2z1bB1 GLY 130 HA2 -0.23 -0.08 0.31 -0.51 4.01 3.50 2z1bB1 GLY 130 HA3 -0.17 0.08 0.31 -0.51 4.01 3.72 2z1bB1 HIS 131 H -0.10 0.05 0.14 -0.55 8.41 7.95 2z1bB1 HIS 131 HA -0.10 0.25 0.85 -0.75 4.63 4.89 2z1bB1 HIS 131 HB2 -0.06 0.06 0.07 -0.04 3.26 3.29 2z1bB1 HIS 131 HB3 -0.06 -0.07 0.15 -0.04 3.20 3.17 2z1bB1 HIS 131 HD2 -0.04 0.18 0.05 -0.04 6.97 7.11 2z1bB1 HIS 131 HE1 -0.01 0.04 -0.11 -0.04 7.75 7.63 2z1bB1 CYS 132 H 0.05 0.14 0.01 -0.55 8.50 8.14 2z1bB1 CYS 132 HA -0.09 0.10 0.24 -0.75 4.58 4.08 2z1bB1 CYS 132 HB2 -0.10 -0.01 -0.04 -0.04 2.97 2.78 2z1bB1 CYS 132 HB3 -0.13 -0.23 0.03 -0.04 2.97 2.59 2z1bB1 GLY 133 H -0.05 -0.04 0.06 -0.55 8.43 7.85 2z1bB1 GLY 133 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2z1bB1 GLY 133 HA3 -0.02 0.19 0.68 -0.51 4.01 4.34 2z1bB1 LEU 134 H 0.00 0.12 0.08 -0.55 8.37 8.02 2z1bB1 LEU 134 HA 0.04 0.06 0.37 -0.75 4.35 4.07 2z1bB1 LEU 134 HB2 0.01 0.18 0.66 -0.04 1.64 2.45 2z1bB1 LEU 134 HB3 0.02 -0.00 0.16 -0.04 1.64 1.78 2z1bB1 LEU 134 HG 0.01 -0.01 -0.20 -0.04 1.64 1.40 2z1bB1 LEU 134 HD13 0.01 0.00 0.08 -0.04 0.93 0.98 2z1bB1 LEU 134 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 2z1bB1 LEU 135 H 0.00 0.18 -0.00 -0.55 8.37 8.00 2z1bB1 LEU 135 HA 0.04 0.16 0.61 -0.75 4.35 4.40 2z1bB1 LEU 135 HB2 0.00 -0.01 0.12 -0.04 1.64 1.72 2z1bB1 LEU 135 HB3 -0.00 0.00 -0.06 -0.04 1.64 1.54 2z1bB1 LEU 135 HG 0.03 0.00 0.01 -0.04 1.64 1.64 2z1bB1 LEU 135 HD13 0.01 0.00 -0.01 -0.04 0.93 0.89 2z1bB1 LEU 135 HD23 0.03 0.01 0.02 -0.04 0.89 0.92 2z1bB1 SER 136 H -0.04 0.12 -0.08 -0.55 8.46 7.91 2z1bB1 SER 136 HA -0.16 0.13 0.31 -0.75 4.49 4.02 2z1bB1 SER 136 HB2 -0.12 -0.00 0.16 -0.04 3.95 3.95 2z1bB1 SER 136 HB3 -0.07 0.24 -0.08 -0.04 3.93 3.98 2z1bB1 GLU 137 H -0.10 0.19 0.02 -0.55 8.60 8.16 2z1bB1 GLU 137 HA -0.07 0.02 0.12 -0.75 4.29 3.60 2z1bB1 GLU 137 HB2 -0.04 0.43 0.50 -0.04 2.09 2.94 2z1bB1 GLU 137 HB3 -0.03 -0.18 -0.89 -0.04 1.99 0.84 2z1bB1 GLU 137 HG2 -0.03 -0.01 -0.16 -0.04 2.34 2.10 2z1bB1 GLU 137 HG3 -0.03 -0.11 -0.48 -0.04 2.34 1.68 2z1bB1 LEU 142 HA -0.01 0.01 0.18 -0.75 4.35 3.76 2z1bB1 LEU 142 HB2 -0.02 0.09 0.17 -0.04 1.64 1.84 2z1bB1 LEU 142 HB3 -0.00 -0.58 0.15 -0.04 1.64 1.16 2z1bB1 LEU 142 HG -0.02 0.13 0.11 -0.04 1.64 1.83 2z1bB1 LEU 142 HD13 -0.01 0.02 0.06 -0.04 0.93 0.95 2z1bB1 LEU 142 HD23 -0.01 0.01 0.08 -0.04 0.89 0.93 2z1bB1 SER 143 H -0.01 0.15 0.09 -0.55 8.46 8.14 2z1bB1 SER 143 HA -0.01 0.23 0.84 -0.75 4.49 4.79 2z1bB1 SER 143 HB2 -0.01 0.03 0.14 -0.04 3.95 4.06 2z1bB1 SER 143 HB3 -0.03 0.06 -0.02 -0.04 3.93 3.91 2z1bB1 GLU 144 H 0.00 -0.07 0.08 -0.55 8.60 8.07 2z1bB1 GLU 144 HA 0.01 0.23 0.67 -0.75 4.29 4.44 2z1bB1 GLU 144 HB2 0.00 0.03 0.08 -0.04 2.09 2.17 2z1bB1 GLU 144 HB3 0.00 -0.03 0.12 -0.04 1.99 2.04 2z1bB1 GLU 144 HG2 0.00 0.04 -0.01 -0.04 2.34 2.33 2z1bB1 GLU 144 HG3 0.01 -0.00 -0.17 -0.04 2.34 2.13 2z1bB1 GLU 145 H 0.01 0.04 -0.02 -0.55 8.60 8.08 2z1bB1 GLU 145 HA 0.02 0.10 0.39 -0.75 4.29 4.04 2z1bB1 GLU 145 HB2 -0.02 0.03 0.11 -0.04 2.09 2.16 2z1bB1 GLU 145 HB3 -0.01 0.06 0.09 -0.04 1.99 2.10 2z1bB1 GLU 145 HG2 -0.06 0.02 -0.26 -0.04 2.34 1.99 2z1bB1 GLU 145 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 2z1bB1 SER 146 H 0.10 0.17 -0.36 -0.55 8.46 7.82 2z1bB1 SER 146 HA 0.31 0.07 0.19 -0.75 4.49 4.31 2z1bB1 SER 146 HB2 0.01 0.02 -0.03 -0.04 3.95 3.91 2z1bB1 SER 146 HB3 -0.07 -0.02 -0.00 -0.04 3.93 3.80 2z1bB1 ARG 147 H 0.02 0.21 -0.49 -0.55 8.46 7.65 2z1bB1 ARG 147 HA -0.00 -0.03 0.20 -0.75 4.34 3.76 2z1bB1 ARG 147 HB2 0.01 0.18 0.15 -0.04 1.90 2.20 2z1bB1 ARG 147 HB3 0.01 -0.01 0.02 -0.04 1.80 1.77 2z1bB1 ARG 147 HG2 0.00 -0.09 -0.17 -0.04 1.67 1.37 2z1bB1 ARG 147 HG3 0.01 0.20 0.10 -0.04 1.67 1.93 2z1bB1 ARG 147 HD2 0.01 0.13 0.11 -0.04 3.22 3.43 2z1bB1 ARG 147 HD3 0.01 -0.07 0.16 -0.04 3.22 3.28 2z1bB1 GLN 148 H 0.02 0.32 0.03 -0.55 8.47 8.29 2z1bB1 GLN 148 HA 0.02 0.02 0.46 -0.75 4.36 4.10 2z1bB1 GLN 148 HB2 0.02 0.01 0.07 -0.04 2.15 2.21 2z1bB1 GLN 148 HB3 0.02 0.03 0.16 -0.04 2.02 2.19 2z1bB1 GLN 148 HG2 0.02 0.13 0.17 -0.04 2.40 2.68 2z1bB1 GLN 148 HG3 0.02 0.01 0.03 -0.04 2.39 2.41 2z1bB1 GLN 148 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.89 2z1bB1 GLN 148 HE22 0.01 0.04 -0.09 -0.04 7.69 7.62 2z1bB1 ARG 149 H 0.05 0.66 -0.17 -0.55 8.46 8.44 2z1bB1 ARG 149 HA 0.05 -0.02 0.45 -0.75 4.34 4.07 2z1bB1 ARG 149 HB2 0.15 0.19 -0.03 -0.04 1.90 2.16 2z1bB1 ARG 149 HB3 0.19 -0.04 0.05 -0.04 1.80 1.95 2z1bB1 ARG 149 HG2 0.03 -0.03 0.02 -0.04 1.67 1.65 2z1bB1 ARG 149 HG3 0.01 -0.05 -0.04 -0.04 1.67 1.56 2z1bB1 ARG 149 HD2 0.04 -0.01 0.06 -0.04 3.22 3.26 2z1bB1 ARG 149 HD3 0.02 -0.00 0.01 -0.04 3.22 3.20 2z1bB1 LEU 150 H 0.02 0.59 -0.54 -0.55 8.37 7.89 2z1bB1 LEU 150 HA -0.02 0.05 0.71 -0.75 4.35 4.34 2z1bB1 LEU 150 HB2 -0.05 -0.03 -0.07 -0.04 1.64 1.45 2z1bB1 LEU 150 HB3 -0.02 0.22 0.13 -0.04 1.64 1.93 2z1bB1 LEU 150 HG -0.05 -0.05 -0.09 -0.04 1.64 1.40 2z1bB1 LEU 150 HD13 -0.09 -0.02 -0.03 -0.04 0.93 0.75 2z1bB1 LEU 150 HD23 -0.05 -0.05 -0.08 -0.04 0.89 0.67 2z1bB1 ALA 151 H 0.01 0.33 0.04 -0.55 8.40 8.24 2z1bB1 ALA 151 HA -0.01 -0.01 0.52 -0.75 4.34 4.09 2z1bB1 ALA 151 HB3 0.01 0.04 0.07 -0.04 1.41 1.49 2z1bB1 GLU 152 H 0.02 0.76 0.15 -0.55 8.60 8.97 2z1bB1 GLU 152 HA 0.00 0.03 0.31 -0.75 4.29 3.88 2z1bB1 GLU 152 HB2 0.02 0.01 0.09 -0.04 2.09 2.18 2z1bB1 GLU 152 HB3 0.03 0.08 0.04 -0.04 1.99 2.09 2z1bB1 GLU 152 HG2 0.02 -0.02 -0.03 -0.04 2.34 2.27 2z1bB1 GLU 152 HG3 0.03 0.01 -0.28 -0.04 2.34 2.05 2z1bB1 VAL 153 H 0.02 0.14 -0.73 -0.55 8.24 7.12 2z1bB1 VAL 153 HA 0.12 0.04 0.34 -0.75 4.13 3.87 2z1bB1 VAL 153 HB -0.05 0.14 0.02 -0.04 2.12 2.20 2z1bB1 VAL 153 HG13 0.06 -0.00 -0.07 -0.04 0.97 0.91 2z1bB1 VAL 153 HG23 0.03 0.01 0.05 -0.04 0.95 0.99 2z1bB1 ALA 154 H -0.03 0.25 -0.23 -0.55 8.40 7.84 2z1bB1 ALA 154 HA -0.13 -0.05 0.32 -0.75 4.34 3.73 2z1bB1 ALA 154 HB3 -0.04 0.02 0.18 -0.04 1.41 1.53 2z1bB1 LEU 155 H -0.01 0.39 -0.01 -0.55 8.37 8.20 2z1bB1 LEU 155 HA -0.00 -0.00 0.27 -0.75 4.35 3.86 2z1bB1 LEU 155 HB2 -0.04 -0.04 -0.05 -0.04 1.64 1.47 2z1bB1 LEU 155 HB3 -0.04 0.05 0.01 -0.04 1.64 1.62 2z1bB1 LEU 155 HG -0.15 -0.03 -0.12 -0.04 1.64 1.30 2z1bB1 LEU 155 HD13 -0.53 0.01 -0.09 -0.04 0.93 0.28 2z1bB1 LEU 155 HD23 -0.13 0.02 -0.19 -0.04 0.89 0.56 2z1bB1 ALA 156 H 0.05 0.42 -0.52 -0.55 8.40 7.80 2z1bB1 ALA 156 HA 0.00 -0.04 0.33 -0.75 4.34 3.88 2z1bB1 ALA 156 HB3 0.10 0.08 0.15 -0.04 1.41 1.69 2z1bB1 TYR 157 H 0.50 0.54 0.07 -0.55 8.29 8.85 2z1bB1 TYR 157 HA -0.02 -0.04 0.33 -0.75 4.56 4.08 2z1bB1 TYR 157 HB2 -0.02 0.14 0.06 -0.04 3.06 3.19 2z1bB1 TYR 157 HB3 -0.02 -0.10 -0.06 -0.04 2.98 2.76 2z1bB1 TYR 157 HD2 -0.03 0.15 0.05 -0.04 7.15 7.28 2z1bB1 TYR 157 HE2 -0.02 0.01 0.02 -0.04 6.85 6.81 2z1bB1 ALA 158 H 0.10 0.39 -0.54 -0.55 8.40 7.80 2z1bB1 ALA 158 HA 0.04 0.06 0.43 -0.75 4.34 4.11 2z1bB1 ALA 158 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 2z1bB1 LYS 159 H 0.00 0.66 0.19 -0.55 8.42 8.72 2z1bB1 LYS 159 HA -0.00 0.02 0.34 -0.75 4.32 3.93 2z1bB1 LYS 159 HB2 -0.03 0.07 0.10 -0.04 1.87 1.98 2z1bB1 LYS 159 HB3 -0.02 -0.05 0.01 -0.04 1.79 1.69 2z1bB1 LYS 159 HG2 -0.01 0.02 0.06 -0.04 1.46 1.49 2z1bB1 LYS 159 HG3 -0.05 -0.00 0.04 -0.04 1.46 1.40 2z1bB1 LYS 159 HD2 -0.10 -0.05 -0.04 -0.04 1.69 1.47 2z1bB1 LYS 159 HD3 -0.03 -0.02 -0.00 -0.04 1.68 1.59 2z1bB1 LYS 159 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 2z1bB1 LYS 159 HE3 -0.08 0.01 -0.01 -0.04 2.99 2.87 2z1bB1 ALA 160 H 0.00 0.24 -1.02 -0.55 8.40 7.08 2z1bB1 ALA 160 HA -0.03 0.01 0.53 -0.75 4.34 4.10 2z1bB1 ALA 160 HB3 -0.06 0.02 0.05 -0.04 1.41 1.37 2z1bB1 GLY 161 H 0.01 1.04 0.06 -0.55 8.43 8.98 2z1bB1 GLY 161 HA2 0.01 0.00 0.28 -0.51 4.01 3.79 2z1bB1 GLY 161 HA3 0.00 0.10 0.91 -0.51 4.01 4.51 2z1bB1 CYS 162 H 0.03 0.40 0.34 -0.55 8.50 8.72 2z1bB1 CYS 162 HA 0.02 0.03 0.47 -0.75 4.58 4.34 2z1bB1 CYS 162 HB2 0.09 -0.02 -0.04 -0.04 2.97 2.96 2z1bB1 CYS 162 HB3 0.07 -0.04 -0.38 -0.04 2.97 2.58 2z1bB1 GLN 163 H 0.01 0.22 0.29 -0.55 8.47 8.44 2z1bB1 GLN 163 HA 0.00 0.33 1.06 -0.75 4.36 5.00 2z1bB1 GLN 163 HB2 -0.01 -0.03 0.18 -0.04 2.15 2.25 2z1bB1 GLN 163 HB3 -0.01 -0.02 0.14 -0.04 2.02 2.09 2z1bB1 GLN 163 HG2 0.00 0.09 0.01 -0.04 2.40 2.46 2z1bB1 GLN 163 HG3 0.01 0.02 -0.05 -0.04 2.39 2.33 2z1bB1 GLN 163 HE21 0.01 0.03 0.05 -0.04 6.97 7.01 2z1bB1 GLN 163 HE22 0.00 0.00 0.06 -0.04 7.69 7.71 2z1bB1 VAL 164 H -0.01 0.17 0.22 -0.55 8.24 8.07 2z1bB1 VAL 164 HA -0.03 0.19 0.77 -0.75 4.13 4.31 2z1bB1 VAL 164 HB -0.05 -0.08 0.06 -0.04 2.12 2.01 2z1bB1 VAL 164 HG13 -0.06 0.04 -0.20 -0.04 0.97 0.71 2z1bB1 VAL 164 HG23 -0.03 -0.00 -0.35 -0.04 0.95 0.53 2z1bB1 VAL 165 H -0.03 0.28 0.09 -0.55 8.24 8.02 2z1bB1 VAL 165 HA -0.09 0.20 0.58 -0.75 4.13 4.06 2z1bB1 VAL 165 HB -0.10 -0.14 0.06 -0.04 2.12 1.90 2z1bB1 VAL 165 HG13 -0.07 -0.00 -0.09 -0.04 0.97 0.77 2z1bB1 VAL 165 HG23 -0.04 0.01 -0.07 -0.04 0.95 0.81 2z1bB1 ALA 166 H -0.08 0.05 0.06 -0.55 8.40 7.88 2z1bB1 ALA 166 HA -0.01 -0.01 0.19 -0.75 4.34 3.76 2z1bB1 ALA 166 HB3 -0.05 0.06 -0.11 -0.04 1.41 1.27 2z1bB1 PRO 167 HA -0.03 0.36 0.64 -0.51 4.44 4.91 2z1bB1 PRO 167 HB2 0.02 -0.05 0.06 -0.04 2.28 2.27 2z1bB1 PRO 167 HB3 -0.03 0.03 0.11 -0.04 2.02 2.09 2z1bB1 PRO 167 HG2 -0.02 0.01 -0.06 -0.04 2.03 1.92 2z1bB1 PRO 167 HG3 -0.05 0.09 0.04 -0.04 2.03 2.08 2z1bB1 PRO 167 HD2 0.02 0.06 0.01 -0.04 3.68 3.73 2z1bB1 PRO 167 HD3 -0.02 0.15 -0.04 -0.04 3.65 3.69 2z1bB1 SER 168 H -0.13 0.44 0.33 -0.55 8.46 8.55 2z1bB1 SER 168 HA -0.17 0.19 0.89 -0.75 4.49 4.64 2z1bB1 SER 168 HB2 -0.78 -0.01 0.18 -0.04 3.95 3.30 2z1bB1 SER 168 HB3 -1.49 0.09 -0.02 -0.04 3.93 2.47 2z1bB1 ASP 169 H -0.05 0.07 0.07 -0.55 8.40 7.94 2z1bB1 ASP 169 HA 0.09 0.18 0.61 -0.75 4.63 4.76 2z1bB1 ASP 169 HB2 -0.04 -0.00 0.13 -0.04 2.71 2.76 2z1bB1 ASP 169 HB3 0.00 -0.04 0.08 -0.04 2.70 2.70 2z1bB1 MET 170 H 0.03 0.09 -0.28 -0.55 8.47 7.77 2z1bB1 MET 170 HA 0.04 0.05 0.24 -0.75 4.52 4.09 2z1bB1 MET 170 HB2 0.09 0.22 -0.40 -0.04 2.15 2.02 2z1bB1 MET 170 HB3 0.07 -0.11 0.00 -0.04 2.03 1.96 2z1bB1 MET 170 HG2 0.00 0.01 -0.10 -0.04 2.63 2.50 2z1bB1 MET 170 HG3 -0.01 0.07 -0.02 -0.04 2.56 2.57 2z1bB1 MET 170 HE3 0.03 -0.06 -0.04 -0.04 2.10 1.99 2z1bB1 MET 171 H 0.04 -0.14 -0.85 -0.55 8.47 6.97 2z1bB1 MET 171 HA 0.03 0.13 0.56 -0.75 4.52 4.49 2z1bB1 MET 171 HB2 -0.00 -0.13 -0.07 -0.04 2.15 1.90 2z1bB1 MET 171 HB3 -0.01 0.06 0.04 -0.04 2.03 2.08 2z1bB1 MET 171 HG2 0.02 0.03 -0.01 -0.04 2.63 2.62 2z1bB1 MET 171 HG3 -0.04 -0.10 0.01 -0.04 2.56 2.39 2z1bB1 MET 171 HE3 -0.10 -0.01 0.10 -0.04 2.10 2.05 2z1bB1 ASP 172 H 0.02 0.16 0.16 -0.55 8.40 8.19 2z1bB1 ASP 172 HA 0.02 0.06 0.58 -0.75 4.63 4.53 2z1bB1 ASP 172 HB2 0.01 0.00 0.14 -0.04 2.71 2.82 2z1bB1 ASP 172 HB3 0.01 0.03 0.02 -0.04 2.70 2.73 2z1bB1 GLY 173 H 0.01 0.16 0.18 -0.55 8.43 8.23 2z1bB1 GLY 173 HA2 0.00 0.08 0.33 -0.51 4.01 3.91 2z1bB1 GLY 173 HA3 0.01 0.22 0.64 -0.51 4.01 4.37 2z1bB1 ARG 174 H 0.00 0.27 -0.08 -0.55 8.46 8.10 2z1bB1 ARG 174 HA -0.00 0.12 0.49 -0.75 4.34 4.20 2z1bB1 ARG 174 HB2 -0.01 0.03 -0.04 -0.04 1.90 1.84 2z1bB1 ARG 174 HB3 -0.01 0.06 -0.07 -0.04 1.80 1.74 2z1bB1 ARG 174 HG2 0.01 0.07 0.11 -0.04 1.67 1.81 2z1bB1 ARG 174 HG3 0.00 0.01 -0.04 -0.04 1.67 1.60 2z1bB1 ARG 174 HD2 -0.01 -0.02 -0.03 -0.04 3.22 3.13 2z1bB1 ARG 174 HD3 0.01 0.00 -0.03 -0.04 3.22 3.15 2z1bB1 VAL 175 H 0.00 0.15 0.01 -0.55 8.24 7.85 2z1bB1 VAL 175 HA -0.01 0.06 0.28 -0.75 4.13 3.71 2z1bB1 VAL 175 HB -0.00 0.06 -0.01 -0.04 2.12 2.13 2z1bB1 VAL 175 HG13 -0.01 0.03 -0.04 -0.04 0.97 0.90 2z1bB1 VAL 175 HG23 0.00 -0.01 0.03 -0.04 0.95 0.94 2z1bB1 GLU 176 H 0.00 -0.13 -1.01 -0.55 8.60 6.92 2z1bB1 GLU 176 HA 0.00 0.28 0.33 -0.75 4.29 4.15 2z1bB1 GLU 176 HB2 0.00 0.02 0.06 -0.04 2.09 2.14 2z1bB1 GLU 176 HB3 0.00 0.21 0.07 -0.04 1.99 2.23 2z1bB1 GLU 176 HG2 0.01 -0.04 0.04 -0.04 2.34 2.31 2z1bB1 GLU 176 HG3 0.01 -0.01 -0.25 -0.04 2.34 2.05 2z1bB1 ALA 177 H 0.00 0.41 0.06 -0.55 8.40 8.32 2z1bB1 ALA 177 HA 0.01 0.07 0.38 -0.75 4.34 4.05 2z1bB1 ALA 177 HB3 0.01 -0.00 0.06 -0.04 1.41 1.43 2z1bB1 ILE 178 H -0.00 0.71 -0.29 -0.55 8.25 8.11 2z1bB1 ILE 178 HA -0.00 0.01 0.54 -0.75 4.18 3.97 2z1bB1 ILE 178 HB -0.01 0.03 0.03 -0.04 1.89 1.89 2z1bB1 ILE 178 HG12 -0.01 0.40 -0.10 -0.04 1.49 1.73 2z1bB1 ILE 178 HG13 -0.02 -0.09 -0.15 -0.04 1.21 0.90 2z1bB1 ILE 178 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.72 2z1bB1 ILE 178 HD13 -0.03 -0.03 -0.09 -0.04 0.88 0.68 2z1bB1 LYS 179 H -0.00 0.49 -0.13 -0.55 8.42 8.23 2z1bB1 LYS 179 HA 0.00 0.04 0.40 -0.75 4.32 4.01 2z1bB1 LYS 179 HB2 -0.00 -0.11 0.03 -0.04 1.87 1.75 2z1bB1 LYS 179 HB3 -0.00 0.21 0.04 -0.04 1.79 2.00 2z1bB1 LYS 179 HG2 -0.00 0.12 0.07 -0.04 1.46 1.61 2z1bB1 LYS 179 HG3 0.00 -0.04 0.18 -0.04 1.46 1.56 2z1bB1 LYS 179 HD2 0.00 -0.10 0.03 -0.04 1.69 1.59 2z1bB1 LYS 179 HD3 -0.01 -0.13 -0.10 -0.04 1.68 1.40 2z1bB1 LYS 179 HE2 -0.00 -0.00 0.10 -0.04 2.99 3.04 2z1bB1 LYS 179 HE3 -0.00 0.16 0.08 -0.04 2.99 3.19 2z1bB1 ALA 180 H 0.01 -0.08 -1.22 -0.55 8.40 6.56 2z1bB1 ALA 180 HA 0.01 0.17 0.72 -0.75 4.34 4.50 2z1bB1 ALA 180 HB3 0.01 0.05 0.04 -0.04 1.41 1.48 2z1bB1 ALA 181 H 0.03 0.54 0.05 -0.55 8.40 8.46 2z1bB1 ALA 181 HA 0.09 0.04 0.46 -0.75 4.34 4.18 2z1bB1 ALA 181 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 2z1bB1 LEU 182 H 0.03 0.55 -0.12 -0.55 8.37 8.29 2z1bB1 LEU 182 HA 0.04 0.07 0.29 -0.75 4.35 4.00 2z1bB1 LEU 182 HB2 0.02 0.08 -0.05 -0.04 1.64 1.64 2z1bB1 LEU 182 HB3 0.02 -0.03 -0.23 -0.04 1.64 1.36 2z1bB1 LEU 182 HG 0.01 0.18 -0.08 -0.04 1.64 1.70 2z1bB1 LEU 182 HD13 -0.00 0.02 -0.21 -0.04 0.93 0.70 2z1bB1 LEU 182 HD23 0.01 -0.03 -0.15 -0.04 0.89 0.68 2z1bB1 LEU 183 H 0.04 0.32 -0.76 -0.55 8.37 7.42 2z1bB1 LEU 183 HA 0.02 -0.12 0.73 -0.75 4.35 4.23 2z1bB1 LEU 183 HB2 0.02 0.21 0.09 -0.04 1.64 1.91 2z1bB1 LEU 183 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 2z1bB1 LEU 183 HG 0.01 0.05 0.07 -0.04 1.64 1.72 2z1bB1 LEU 183 HD13 0.01 -0.04 0.00 -0.04 0.93 0.86 2z1bB1 LEU 183 HD23 0.01 0.15 0.03 -0.04 0.89 1.04 2z1bB1 LYS 184 H 0.08 0.39 -0.29 -0.55 8.42 8.04 2z1bB1 LYS 184 HA -0.06 0.12 0.69 -0.75 4.32 4.32 2z1bB1 LYS 184 HB2 0.01 0.03 0.08 -0.04 1.87 1.96 2z1bB1 LYS 184 HB3 0.13 0.05 0.15 -0.04 1.79 2.08 2z1bB1 LYS 184 HG2 -0.02 -0.06 0.06 -0.04 1.46 1.40 2z1bB1 LYS 184 HG3 -0.33 -0.00 0.12 -0.04 1.46 1.21 2z1bB1 LYS 184 HD2 -0.12 0.04 0.18 -0.04 1.69 1.75 2z1bB1 LYS 184 HD3 -0.05 -0.01 0.06 -0.04 1.68 1.64 2z1bB1 LYS 184 HE2 -0.06 -0.04 0.04 -0.04 2.99 2.90 2z1bB1 LYS 184 HE3 -0.18 -0.00 0.08 -0.04 2.99 2.85 2z1bB1 HIS 185 H 0.10 0.08 -0.60 -0.55 8.41 7.45 2z1bB1 HIS 185 HA 0.00 0.14 0.58 -0.75 4.63 4.60 2z1bB1 HIS 185 HB2 0.01 0.02 0.01 -0.04 3.26 3.26 2z1bB1 HIS 185 HB3 0.01 0.01 0.14 -0.04 3.20 3.31 2z1bB1 HIS 185 HD2 0.01 -0.02 0.02 -0.04 6.97 6.93 2z1bB1 HIS 185 HE1 0.01 -0.08 -0.04 -0.04 7.75 7.59 2z1bB1 GLY 186 H 0.01 0.21 -0.16 -0.55 8.43 7.95 2z1bB1 GLY 186 HA2 0.02 0.01 0.33 -0.51 4.01 3.86 2z1bB1 GLY 186 HA3 0.02 0.04 0.32 -0.51 4.01 3.88 2z1bB1 LEU 187 H 0.05 0.40 0.00 -0.55 8.37 8.28 2z1bB1 LEU 187 HA 0.02 0.21 1.01 -0.75 4.35 4.84 2z1bB1 LEU 187 HB2 0.04 0.01 0.09 -0.04 1.64 1.74 2z1bB1 LEU 187 HB3 0.02 -0.05 0.04 -0.04 1.64 1.62 2z1bB1 LEU 187 HG 0.07 0.51 -0.09 -0.04 1.64 2.08 2z1bB1 LEU 187 HD13 0.01 -0.04 -0.03 -0.04 0.93 0.82 2z1bB1 LEU 187 HD23 0.03 0.04 -0.01 -0.04 0.89 0.90 2z1bB1 GLY 188 H 0.03 0.26 0.01 -0.55 8.43 8.17 2z1bB1 GLY 188 HA2 0.01 0.05 0.16 -0.51 4.01 3.73 2z1bB1 GLY 188 HA3 0.01 0.01 0.12 -0.51 4.01 3.65 2z1bB1 ASN 189 H 0.01 -0.01 -0.90 -0.55 8.53 7.09 2z1bB1 ASN 189 HA 0.00 0.25 0.91 -0.75 4.76 5.17 2z1bB1 ASN 189 HB2 0.00 0.02 -0.01 -0.04 2.88 2.86 2z1bB1 ASN 189 HB3 0.00 0.01 -0.00 -0.04 2.79 2.75 2z1bB1 ASN 189 HD21 0.01 -0.03 -0.10 -0.04 7.03 6.86 2z1bB1 ASN 189 HD22 0.00 0.03 -0.10 -0.04 7.74 7.63 2z1bB1 ARG 190 H 0.01 0.73 0.14 -0.55 8.46 8.78 2z1bB1 ARG 190 HA 0.00 0.17 0.90 -0.75 4.34 4.66 2z1bB1 ARG 190 HB2 0.01 -0.08 0.08 -0.04 1.90 1.87 2z1bB1 ARG 190 HB3 0.01 0.04 0.09 -0.04 1.80 1.90 2z1bB1 ARG 190 HG2 0.01 -0.02 0.06 -0.04 1.67 1.68 2z1bB1 ARG 190 HG3 0.00 0.03 0.16 -0.04 1.67 1.82 2z1bB1 ARG 190 HD2 0.00 0.12 0.02 -0.04 3.22 3.32 2z1bB1 ARG 190 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.07 2z1bB1 VAL 191 H 0.00 0.20 -0.13 -0.55 8.24 7.76 2z1bB1 VAL 191 HA -0.00 0.32 0.94 -0.75 4.13 4.63 2z1bB1 VAL 191 HB 0.00 -0.11 -0.10 -0.04 2.12 1.87 2z1bB1 VAL 191 HG13 -0.00 0.05 -0.21 -0.04 0.97 0.76 2z1bB1 VAL 191 HG23 0.01 0.05 -0.22 -0.04 0.95 0.74 2z1bB1 SER 192 H -0.01 0.38 0.21 -0.55 8.46 8.49 2z1bB1 SER 192 HA -0.01 0.22 0.69 -0.75 4.49 4.63 2z1bB1 SER 192 HB2 -0.03 -0.11 0.06 -0.04 3.95 3.83 2z1bB1 SER 192 HB3 -0.02 0.08 0.01 -0.04 3.93 3.97 2z1bB1 VAL 193 H -0.03 0.19 0.06 -0.55 8.24 7.92 2z1bB1 VAL 193 HA -0.04 0.23 0.78 -0.75 4.13 4.36 2z1bB1 VAL 193 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 2z1bB1 VAL 193 HG13 -0.02 -0.05 -0.17 -0.04 0.97 0.68 2z1bB1 VAL 193 HG23 -0.02 0.04 -0.36 -0.04 0.95 0.57 2z1bB1 MET 194 H -0.07 0.53 -0.00 -0.55 8.47 8.39 2z1bB1 MET 194 HA -0.08 0.11 0.63 -0.75 4.52 4.43 2z1bB1 MET 194 HB2 -0.10 0.03 -0.05 -0.04 2.15 1.99 2z1bB1 MET 194 HB3 -0.13 0.08 0.08 -0.04 2.03 2.01 2z1bB1 MET 194 HG2 -0.25 -0.05 -0.27 -0.04 2.63 2.02 2z1bB1 MET 194 HG3 -0.15 0.04 -0.22 -0.04 2.56 2.20 2z1bB1 MET 194 HE3 -0.13 0.01 -0.17 -0.04 2.10 1.77 2z1bB1 SER 195 H -0.05 0.32 -0.15 -0.55 8.46 8.03 2z1bB1 SER 195 HA 0.02 0.02 0.30 -0.75 4.49 4.06 2z1bB1 SER 195 HB2 -0.01 -0.04 0.03 -0.04 3.95 3.89 2z1bB1 SER 195 HB3 -0.02 0.04 0.12 -0.04 3.93 4.03 2z1bB1 TYR 196 H 0.25 0.49 0.13 -0.55 8.29 8.61 2z1bB1 TYR 196 HA -0.02 -0.00 0.35 -0.75 4.56 4.13 2z1bB1 TYR 196 HB2 -0.02 0.04 0.36 -0.04 3.06 3.39 2z1bB1 TYR 196 HB3 -0.04 -0.07 0.02 -0.04 2.98 2.85 2z1bB1 TYR 196 HD2 0.01 0.12 -0.27 -0.04 7.15 6.96 2z1bB1 TYR 196 HE2 0.24 0.07 -0.06 -0.04 6.85 7.06 2z1bB1 SER 197 H -0.02 0.21 0.36 -0.55 8.46 8.46 2z1bB1 SER 197 HA 0.00 0.00 0.45 -0.75 4.49 4.19 2z1bB1 SER 197 HB2 -0.05 0.09 0.31 -0.04 3.95 4.26 2z1bB1 SER 197 HB3 -0.04 -0.08 0.05 -0.04 3.93 3.82 2z1bB1 ALA 198 H -0.08 0.34 0.04 -0.55 8.40 8.16 2z1bB1 ALA 198 HA -0.09 0.20 0.98 -0.75 4.34 4.68 2z1bB1 ALA 198 HB3 -0.27 0.03 0.20 -0.04 1.41 1.33 2z1bB1 LYS 199 H -0.05 0.24 -0.18 -0.55 8.42 7.87 2z1bB1 LYS 199 HA -0.13 0.16 0.80 -0.75 4.32 4.40 2z1bB1 LYS 199 HB2 -0.01 -0.03 -0.03 -0.04 1.87 1.75 2z1bB1 LYS 199 HB3 -0.02 -0.04 0.09 -0.04 1.79 1.78 2z1bB1 LYS 199 HG2 -0.09 0.03 -0.07 -0.04 1.46 1.28 2z1bB1 LYS 199 HG3 -0.06 0.13 -0.21 -0.04 1.46 1.29 2z1bB1 LYS 199 HD2 -0.16 -0.07 -0.00 -0.04 1.69 1.41 2z1bB1 LYS 199 HD3 -0.25 -0.01 0.04 -0.04 1.68 1.42 2z1bB1 LYS 199 HE2 -0.27 0.07 0.01 -0.04 2.99 2.75 2z1bB1 LYS 199 HE3 -0.54 -0.02 -0.04 -0.04 2.99 2.35 2z1bB1 PHE 200 H -0.18 1.00 0.47 -0.55 8.34 9.08 2z1bB1 PHE 200 HA -0.10 0.36 0.56 -0.75 4.62 4.68 2z1bB1 PHE 200 HB2 -0.33 -0.07 0.30 -0.04 3.15 3.01 2z1bB1 PHE 200 HB3 -0.36 -0.10 -0.03 -0.04 3.06 2.53 2z1bB1 PHE 200 HD2 -0.97 -0.01 -0.27 -0.04 7.28 5.99 2z1bB1 PHE 200 HE2 -0.07 -0.04 -0.13 -0.04 7.38 7.10 2z1bB1 PHE 200 HZ -0.02 -0.05 -0.08 -0.04 7.32 7.13 2z1bB1 ALA 201 H 0.07 0.69 0.23 -0.55 8.40 8.84 2z1bB1 ALA 201 HA 0.10 0.06 0.54 -0.75 4.34 4.29 2z1bB1 ALA 201 HB3 -0.04 0.01 0.18 -0.04 1.41 1.52 2z1bB1 SER 202 H 0.06 0.53 -0.46 -0.55 8.46 8.04 2z1bB1 SER 202 HA -0.06 0.10 0.38 -0.75 4.49 4.16 2z1bB1 SER 202 HB2 0.20 0.12 0.08 -0.04 3.95 4.30 2z1bB1 SER 202 HB3 -0.43 0.00 0.08 -0.04 3.93 3.54 2z1bB1 CYS 203 H -0.44 0.11 0.15 -0.55 8.50 7.77 2z1bB1 CYS 203 HA -0.20 0.26 0.82 -0.75 4.58 4.71 2z1bB1 CYS 203 HB2 -0.18 0.03 0.19 -0.04 2.97 2.97 2z1bB1 CYS 203 HB3 -0.18 0.12 -0.04 -0.04 2.97 2.83 2z1bB1 PHE 204 H -0.43 0.15 0.01 -0.55 8.34 7.52 2z1bB1 PHE 204 HA -0.03 0.27 0.80 -0.75 4.62 4.91 2z1bB1 PHE 204 HB2 -0.12 0.05 0.12 -0.04 3.15 3.16 2z1bB1 PHE 204 HB3 0.05 -0.20 0.25 -0.04 3.06 3.12 2z1bB1 PHE 204 HD2 0.05 0.01 0.03 -0.04 7.28 7.33 2z1bB1 PHE 204 HE2 -0.02 0.08 -0.03 -0.04 7.38 7.38 2z1bB1 PHE 204 HZ -0.01 0.08 -0.03 -0.04 7.32 7.32 2z1bB1 TYR 205 H -0.13 0.21 -0.56 -0.55 8.29 7.26 2z1bB1 TYR 205 HA 0.09 0.02 0.71 -0.75 4.56 4.63 2z1bB1 TYR 205 HB2 0.01 0.15 -0.06 -0.04 3.06 3.12 2z1bB1 TYR 205 HB3 -0.00 0.03 0.11 -0.04 2.98 3.07 2z1bB1 TYR 205 HD2 -0.04 0.02 -0.13 -0.04 7.15 6.96 2z1bB1 TYR 205 HE2 -0.05 0.06 0.00 -0.04 6.85 6.82 2z1bB1 GLY 206 H 0.12 0.13 -0.41 -0.55 8.43 7.72 2z1bB1 GLY 206 HA2 0.06 0.12 0.27 -0.51 4.01 3.95 2z1bB1 GLY 206 HA3 0.06 0.10 0.26 -0.51 4.01 3.91 2z1bB1 PRO 207 HA -0.05 0.05 0.38 -0.51 4.44 4.31 2z1bB1 PRO 207 HB2 -0.01 -0.09 -0.04 -0.04 2.28 2.10 2z1bB1 PRO 207 HB3 -0.09 0.05 -0.17 -0.04 2.02 1.76 2z1bB1 PRO 207 HG2 0.09 0.12 -0.14 -0.04 2.03 2.07 2z1bB1 PRO 207 HG3 0.03 0.10 -0.00 -0.04 2.03 2.11 2z1bB1 PRO 207 HD2 0.15 0.01 -0.18 -0.04 3.68 3.62 2z1bB1 PRO 207 HD3 0.09 0.13 0.03 -0.04 3.65 3.86 2z1bB1 PHE 208 H 0.18 0.03 -0.25 -0.55 8.34 7.74 2z1bB1 PHE 208 HA -0.21 -0.00 0.32 -0.75 4.62 3.96 2z1bB1 PHE 208 HB2 -0.00 -0.16 0.13 -0.04 3.15 3.07 2z1bB1 PHE 208 HB3 -0.03 0.16 0.13 -0.04 3.06 3.29 2z1bB1 PHE 208 HD2 -0.05 0.01 -0.10 -0.04 7.28 7.10 2z1bB1 PHE 208 HE2 -0.56 0.06 -0.10 -0.04 7.38 6.74 2z1bB1 PHE 208 HZ -0.35 0.04 -0.09 -0.04 7.32 6.89 2z1bB1 ARG 209 H 0.18 0.48 -0.12 -0.55 8.46 8.44 2z1bB1 ARG 209 HA -0.01 -0.01 0.29 -0.75 4.34 3.85 2z1bB1 ARG 209 HB2 0.01 0.12 0.08 -0.04 1.90 2.07 2z1bB1 ARG 209 HB3 0.00 0.04 -0.07 -0.04 1.80 1.73 2z1bB1 ARG 209 HG2 0.11 0.10 0.11 -0.04 1.67 1.95 2z1bB1 ARG 209 HG3 0.15 0.12 0.04 -0.04 1.67 1.94 2z1bB1 ARG 209 HD2 0.05 -0.07 -0.03 -0.04 3.22 3.13 2z1bB1 ARG 209 HD3 0.04 0.08 0.06 -0.04 3.22 3.35 2z1bB1 ASP 210 H -0.10 0.27 -0.39 -0.55 8.40 7.63 2z1bB1 ASP 210 HA -0.13 0.03 0.39 -0.75 4.63 4.17 2z1bB1 ASP 210 HB2 -0.15 0.21 0.27 -0.04 2.71 3.00 2z1bB1 ASP 210 HB3 -0.15 -0.11 0.05 -0.04 2.70 2.44 2z1bB1 ALA 211 H -0.37 0.34 0.07 -0.55 8.40 7.89 2z1bB1 ALA 211 HA -0.43 -0.00 0.35 -0.75 4.34 3.50 2z1bB1 ALA 211 HB3 -1.05 -0.05 0.09 -0.04 1.41 0.35 2z1bB1 ALA 212 H -1.14 0.14 0.01 -0.55 8.40 6.87 2z1bB1 ALA 212 HA -0.46 0.02 0.20 -0.75 4.34 3.34 2z1bB1 ALA 212 HB3 -0.89 -0.03 -0.08 -0.04 1.41 0.36 2z1bB1 GLN 213 H -0.32 0.17 -1.19 -0.55 8.47 6.58 2z1bB1 GLN 213 HA -0.13 0.08 0.37 -0.75 4.36 3.93 2z1bB1 GLN 213 HB2 -0.10 0.15 -0.02 -0.04 2.15 2.14 2z1bB1 GLN 213 HB3 -0.06 -0.11 0.22 -0.04 2.02 2.03 2z1bB1 GLN 213 HG2 -0.16 0.33 0.03 -0.04 2.40 2.56 2z1bB1 GLN 213 HG3 -0.09 -0.12 0.00 -0.04 2.39 2.15 2z1bB1 GLN 213 HE21 -0.10 -0.23 0.09 -0.04 6.97 6.68 2z1bB1 GLN 213 HE22 -0.15 0.22 0.19 -0.04 7.69 7.91 2z1bB1 SER 214 H -0.08 0.31 0.02 -0.55 8.46 8.16 2z1bB1 SER 214 HA 0.02 0.25 0.88 -0.75 4.49 4.88 2z1bB1 SER 214 HB2 0.09 -0.14 -0.01 -0.04 3.95 3.86 2z1bB1 SER 214 HB3 0.10 -0.06 -0.00 -0.04 3.93 3.93 2z1bB1 SER 215 H 0.02 0.31 -0.07 -0.55 8.46 8.17 2z1bB1 SER 215 HA 0.02 0.11 0.86 -0.75 4.49 4.73 2z1bB1 SER 215 HB2 0.01 0.03 0.04 -0.04 3.95 3.99 2z1bB1 SER 215 HB3 -0.00 -0.05 -0.08 -0.04 3.93 3.75 2z1bB1 PRO 216 HA 0.05 0.19 0.31 -0.51 4.44 4.48 2z1bB1 PRO 216 HB2 0.06 0.07 -0.03 -0.04 2.28 2.34 2z1bB1 PRO 216 HB3 0.03 -0.05 0.05 -0.04 2.02 2.01 2z1bB1 PRO 216 HG2 0.03 0.02 0.00 -0.04 2.03 2.04 2z1bB1 PRO 216 HG3 0.01 -0.02 0.01 -0.04 2.03 1.99 2z1bB1 PRO 216 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 2z1bB1 PRO 216 HD3 0.02 0.11 0.02 -0.04 3.65 3.75 2z1bB1 ALA 217 H 0.13 -0.02 0.14 -0.55 8.40 8.10 2z1bB1 ALA 217 HA 0.06 0.25 0.93 -0.75 4.34 4.83 2z1bB1 ALA 217 HB3 0.13 -0.00 0.18 -0.04 1.41 1.68 2z1bB1 PHE 218 H 0.52 0.07 0.14 -0.55 8.34 8.52 2z1bB1 PHE 218 HA 0.03 0.04 0.34 -0.75 4.62 4.28 2z1bB1 PHE 218 HB2 0.00 -0.02 0.05 -0.04 3.15 3.14 2z1bB1 PHE 218 HB3 0.01 0.01 0.01 -0.04 3.06 3.05 2z1bB1 PHE 218 HD2 -0.02 -0.03 0.10 -0.04 7.28 7.30 2z1bB1 PHE 218 HE2 -0.05 0.03 0.02 -0.04 7.38 7.34 2z1bB1 PHE 218 HZ 0.12 -0.03 0.01 -0.04 7.32 7.39 2z1bB1 GLY 219 H 0.15 0.10 -0.54 -0.55 8.43 7.60 2z1bB1 GLY 219 HA2 0.06 0.10 0.20 -0.51 4.01 3.86 2z1bB1 GLY 219 HA3 0.08 0.01 0.72 -0.51 4.01 4.31 2z1bB1 ASP 220 H 0.05 0.07 0.07 -0.55 8.40 8.04 2z1bB1 ASP 220 HA 0.01 0.16 0.31 -0.75 4.63 4.35 2z1bB1 ASP 220 HB2 0.03 0.02 0.08 -0.04 2.71 2.80 2z1bB1 ASP 220 HB3 -0.01 -0.39 0.25 -0.04 2.70 2.51 2z1bB1 ARG 221 H -0.06 -0.03 0.19 -0.55 8.46 8.01 2z1bB1 ARG 221 HA -0.24 0.11 0.46 -0.75 4.34 3.92 2z1bB1 ARG 221 HB2 -0.14 0.18 -0.16 -0.04 1.90 1.73 2z1bB1 ARG 221 HB3 -0.18 0.02 -0.05 -0.04 1.80 1.55 2z1bB1 ARG 221 HG2 -0.67 0.01 0.13 -0.04 1.67 1.10 2z1bB1 ARG 221 HG3 -0.88 0.01 0.10 -0.04 1.67 0.86 2z1bB1 ARG 221 HD2 -0.19 -0.01 -0.01 -0.04 3.22 2.97 2z1bB1 ARG 221 HD3 -0.40 0.03 0.03 -0.04 3.22 2.83 2z1bB1 ARG 222 H -0.06 0.01 0.15 -0.55 8.46 8.00 2z1bB1 ARG 222 HA -0.10 0.30 0.60 -0.75 4.34 4.39 2z1bB1 ARG 222 HB2 -0.03 -0.07 0.12 -0.04 1.90 1.88 2z1bB1 ARG 222 HB3 -0.03 0.03 0.08 -0.04 1.80 1.84 2z1bB1 ARG 222 HG2 -0.03 0.00 0.06 -0.04 1.67 1.66 2z1bB1 ARG 222 HG3 -0.05 0.09 0.09 -0.04 1.67 1.77 2z1bB1 ARG 222 HD2 -0.06 -0.01 -0.11 -0.04 3.22 2.99 2z1bB1 ARG 222 HD3 -0.04 -0.10 0.05 -0.04 3.22 3.10 2z1bB1 CYS 223 H 0.01 0.05 -0.31 -0.55 8.50 7.69 2z1bB1 CYS 223 HA 0.05 0.16 0.60 -0.75 4.58 4.63 2z1bB1 CYS 223 HB2 0.22 0.01 -0.06 -0.04 2.97 3.10 2z1bB1 CYS 223 HB3 0.12 0.04 0.02 -0.04 2.97 3.10 2z1bB1 TYR 224 H -0.18 0.16 -0.59 -0.55 8.29 7.13 2z1bB1 TYR 224 HA -0.00 0.09 0.53 -0.75 4.56 4.42 2z1bB1 TYR 224 HB2 -0.02 0.07 0.06 -0.04 3.06 3.13 2z1bB1 TYR 224 HB3 -0.02 0.04 -0.19 -0.04 2.98 2.77 2z1bB1 TYR 224 HD2 -0.03 -0.05 -0.12 -0.04 7.15 6.91 2z1bB1 TYR 224 HE2 -0.11 -0.04 -0.03 -0.04 6.85 6.63 2z1bB1 GLN 225 H -0.03 0.08 -0.22 -0.55 8.47 7.75 2z1bB1 GLN 225 HA -0.04 0.06 0.33 -0.75 4.36 3.96 2z1bB1 GLN 225 HB2 -0.38 0.33 0.07 -0.04 2.15 2.13 2z1bB1 GLN 225 HB3 -0.18 -0.03 0.11 -0.04 2.02 1.87 2z1bB1 GLN 225 HG2 -0.00 -0.03 -0.47 -0.04 2.40 1.85 2z1bB1 GLN 225 HG3 -0.07 -0.01 -0.05 -0.04 2.39 2.22 2z1bB1 GLN 225 HE21 -0.27 -0.07 -0.00 -0.04 6.97 6.59 2z1bB1 GLN 225 HE22 -0.14 0.05 -0.01 -0.04 7.69 7.54 2z1bB1 LEU 226 H 0.04 0.07 0.11 -0.55 8.37 8.04 2z1bB1 LEU 226 HA 0.04 -0.01 0.41 -0.75 4.35 4.03 2z1bB1 LEU 226 HB2 0.22 0.14 -0.12 -0.04 1.64 1.84 2z1bB1 LEU 226 HB3 0.18 0.04 -0.12 -0.04 1.64 1.70 2z1bB1 LEU 226 HG 0.07 -0.07 0.05 -0.04 1.64 1.65 2z1bB1 LEU 226 HD13 0.05 -0.02 0.12 -0.04 0.93 1.03 2z1bB1 LEU 226 HD23 0.12 -0.01 -0.15 -0.04 0.89 0.80 2z1bB1 PRO 227 HA -0.05 0.18 0.55 -0.51 4.44 4.61 2z1bB1 PRO 227 HB2 -0.05 -0.07 0.07 -0.04 2.28 2.18 2z1bB1 PRO 227 HB3 -0.03 0.10 0.16 -0.04 2.02 2.21 2z1bB1 PRO 227 HG2 -0.05 -0.13 0.15 -0.04 2.03 1.96 2z1bB1 PRO 227 HG3 -0.02 0.07 0.11 -0.04 2.03 2.15 2z1bB1 PRO 227 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 2z1bB1 PRO 227 HD3 -0.01 0.20 0.16 -0.04 3.65 3.96 2z1bB1 PRO 228 HA -0.41 0.10 0.34 -0.51 4.44 3.96 2z1bB1 PRO 228 HB2 -0.02 -0.01 0.03 -0.04 2.28 2.24 2z1bB1 PRO 228 HB3 0.10 0.02 0.04 -0.04 2.02 2.14 2z1bB1 PRO 228 HG2 -0.03 0.06 0.04 -0.04 2.03 2.06 2z1bB1 PRO 228 HG3 -0.02 0.03 -0.10 -0.04 2.03 1.90 2z1bB1 PRO 228 HD2 -0.05 0.07 0.20 -0.04 3.68 3.86 2z1bB1 PRO 228 HD3 -0.05 0.23 0.26 -0.04 3.65 4.04 2z1bB1 GLY 229 H -0.10 0.04 -0.28 -0.55 8.43 7.55 2z1bB1 GLY 229 HA2 -0.08 0.29 0.95 -0.51 4.01 4.66 2z1bB1 GLY 229 HA3 -0.05 0.01 0.29 -0.51 4.01 3.75 2z1bB1 ALA 230 H -0.15 0.43 -0.19 -0.55 8.40 7.94 2z1bB1 ALA 230 HA -0.03 0.07 0.56 -0.75 4.34 4.19 2z1bB1 ALA 230 HB3 -0.03 0.01 0.15 -0.04 1.41 1.50 2z1bB1 ARG 231 H -0.02 0.54 0.18 -0.55 8.46 8.61 2z1bB1 ARG 231 HA 0.04 0.09 0.30 -0.75 4.34 4.02 2z1bB1 ARG 231 HB2 0.02 0.08 0.09 -0.04 1.90 2.05 2z1bB1 ARG 231 HB3 0.02 -0.02 0.07 -0.04 1.80 1.83 2z1bB1 ARG 231 HG2 0.05 0.00 -0.10 -0.04 1.67 1.58 2z1bB1 ARG 231 HG3 0.07 -0.00 0.05 -0.04 1.67 1.74 2z1bB1 ARG 231 HD2 0.05 0.02 -0.04 -0.04 3.22 3.21 2z1bB1 ARG 231 HD3 0.03 0.01 -0.00 -0.04 3.22 3.22 2z1bB1 GLY 232 H 0.01 0.04 -0.31 -0.55 8.43 7.64 2z1bB1 GLY 232 HA2 0.03 0.13 0.36 -0.51 4.01 4.02 2z1bB1 GLY 232 HA3 0.02 0.02 0.30 -0.51 4.01 3.84 2z1bB1 LEU 233 H 0.03 0.10 -0.01 -0.55 8.37 7.93 2z1bB1 LEU 233 HA 0.04 0.00 0.34 -0.75 4.35 3.98 2z1bB1 LEU 233 HB2 0.04 0.06 0.11 -0.04 1.64 1.81 2z1bB1 LEU 233 HB3 0.05 0.01 0.09 -0.04 1.64 1.74 2z1bB1 LEU 233 HG 0.02 -0.04 0.09 -0.04 1.64 1.68 2z1bB1 LEU 233 HD13 0.02 0.01 0.06 -0.04 0.93 0.99 2z1bB1 LEU 233 HD23 0.03 0.00 0.03 -0.04 0.89 0.91 2z1bB1 ALA 234 H 0.08 0.26 -0.91 -0.55 8.40 7.28 2z1bB1 ALA 234 HA 0.20 0.00 0.38 -0.75 4.34 4.18 2z1bB1 ALA 234 HB3 0.19 0.09 0.07 -0.04 1.41 1.72 2z1bB1 LEU 235 H 0.07 0.59 0.09 -0.55 8.37 8.58 2z1bB1 LEU 235 HA 0.05 0.08 0.55 -0.75 4.35 4.28 2z1bB1 LEU 235 HB2 0.07 0.05 0.07 -0.04 1.64 1.79 2z1bB1 LEU 235 HB3 0.10 0.00 0.07 -0.04 1.64 1.77 2z1bB1 LEU 235 HG 0.08 0.08 0.06 -0.04 1.64 1.82 2z1bB1 LEU 235 HD13 0.08 -0.00 -0.04 -0.04 0.93 0.92 2z1bB1 LEU 235 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.79 2z1bB1 ARG 236 H 0.05 0.22 -0.46 -0.55 8.46 7.72 2z1bB1 ARG 236 HA 0.03 0.09 0.41 -0.75 4.34 4.12 2z1bB1 ARG 236 HB2 0.04 -0.01 0.20 -0.04 1.90 2.09 2z1bB1 ARG 236 HB3 0.03 -0.01 -0.04 -0.04 1.80 1.73 2z1bB1 ARG 236 HG2 0.03 0.08 -0.18 -0.04 1.67 1.56 2z1bB1 ARG 236 HG3 0.03 -0.09 -0.11 -0.04 1.67 1.46 2z1bB1 ARG 236 HD2 0.03 0.05 -0.01 -0.04 3.22 3.25 2z1bB1 ARG 236 HD3 0.03 -0.00 -0.06 -0.04 3.22 3.14 2z1bB1 ALA 237 H 0.03 0.56 0.04 -0.55 8.40 8.49 2z1bB1 ALA 237 HA 0.01 -0.00 0.49 -0.75 4.34 4.09 2z1bB1 ALA 237 HB3 0.02 0.04 0.18 -0.04 1.41 1.60 2z1bB1 VAL 238 H -0.01 0.40 -0.15 -0.55 8.24 7.93 2z1bB1 VAL 238 HA -0.07 -0.06 0.39 -0.75 4.13 3.63 2z1bB1 VAL 238 HB -0.07 0.09 0.06 -0.04 2.12 2.16 2z1bB1 VAL 238 HG13 -0.18 0.00 -0.02 -0.04 0.97 0.73 2z1bB1 VAL 238 HG23 -0.02 0.06 0.09 -0.04 0.95 1.04 2z1bB1 ALA 239 H -0.04 0.33 -0.65 -0.55 8.40 7.50 2z1bB1 ALA 239 HA -0.15 0.08 0.50 -0.75 4.34 4.03 2z1bB1 ALA 239 HB3 0.04 0.04 0.09 -0.04 1.41 1.53 2z1bB1 ARG 240 H -0.02 0.32 -0.22 -0.55 8.46 7.99 2z1bB1 ARG 240 HA -0.00 0.10 0.59 -0.75 4.34 4.27 2z1bB1 ARG 240 HB2 0.01 -0.00 0.08 -0.04 1.90 1.94 2z1bB1 ARG 240 HB3 0.00 0.03 0.30 -0.04 1.80 2.09 2z1bB1 ARG 240 HG2 0.00 -0.01 -0.12 -0.04 1.67 1.51 2z1bB1 ARG 240 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.58 2z1bB1 ARG 240 HD2 -0.00 0.12 -0.14 -0.04 3.22 3.16 2z1bB1 ARG 240 HD3 0.01 -0.28 -0.05 -0.04 3.22 2.85 2z1bB1 ASP 241 H -0.03 0.86 0.11 -0.55 8.40 8.80 2z1bB1 ASP 241 HA -0.01 -0.11 0.42 -0.75 4.63 4.17 2z1bB1 ASP 241 HB2 -0.04 0.08 0.22 -0.04 2.71 2.92 2z1bB1 ASP 241 HB3 -0.03 -0.03 0.05 -0.04 2.70 2.65 2z1bB1 ILE 242 H -0.07 0.45 0.03 -0.55 8.25 8.11 2z1bB1 ILE 242 HA -0.04 0.01 0.28 -0.75 4.18 3.67 2z1bB1 ILE 242 HB -0.14 0.09 0.14 -0.04 1.89 1.94 2z1bB1 ILE 242 HG12 0.00 0.00 -0.20 -0.04 1.49 1.26 2z1bB1 ILE 242 HG13 -0.02 0.01 -0.03 -0.04 1.21 1.12 2z1bB1 ILE 242 HG23 -0.08 -0.03 -0.08 -0.04 0.93 0.70 2z1bB1 ILE 242 HD13 0.03 0.00 -0.07 -0.04 0.88 0.80 2z1bB1 GLN 243 H -0.02 0.20 -0.79 -0.55 8.47 7.31 2z1bB1 GLN 243 HA 0.00 0.18 0.73 -0.75 4.36 4.52 2z1bB1 GLN 243 HB2 0.01 0.14 0.09 -0.04 2.15 2.35 2z1bB1 GLN 243 HB3 0.01 -0.08 0.17 -0.04 2.02 2.08 2z1bB1 GLN 243 HG2 0.02 0.02 -0.04 -0.04 2.40 2.36 2z1bB1 GLN 243 HG3 0.02 0.05 -0.02 -0.04 2.39 2.40 2z1bB1 GLN 243 HE21 0.02 -0.06 0.01 -0.04 6.97 6.90 2z1bB1 GLN 243 HE22 0.02 0.03 0.01 -0.04 7.69 7.71 2z1bB1 GLU 244 H -0.01 1.02 -0.06 -0.55 8.60 9.01 2z1bB1 GLU 244 HA 0.00 0.08 0.80 -0.75 4.29 4.41 2z1bB1 GLU 244 HB2 -0.01 0.13 0.23 -0.04 2.09 2.41 2z1bB1 GLU 244 HB3 -0.00 -0.15 -0.35 -0.04 1.99 1.45 2z1bB1 GLU 244 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 2z1bB1 GLU 244 HG3 0.00 0.27 -0.00 -0.04 2.34 2.56 2z1bB1 GLY 245 H -0.01 0.09 0.05 -0.55 8.43 8.02 2z1bB1 GLY 245 HA2 -0.00 0.09 0.29 -0.51 4.01 3.88 2z1bB1 GLY 245 HA3 -0.00 0.08 0.52 -0.51 4.01 4.10 2z1bB1 ALA 246 H -0.01 -0.09 0.02 -0.55 8.40 7.77 2z1bB1 ALA 246 HA -0.02 -0.05 0.40 -0.75 4.34 3.92 2z1bB1 ALA 246 HB3 -0.03 0.01 0.02 -0.04 1.41 1.36 2z1bB1 ASP 247 H -0.03 0.29 0.47 -0.55 8.40 8.59 2z1bB1 ASP 247 HA -0.02 0.28 1.02 -0.75 4.63 5.16 2z1bB1 ASP 247 HB2 -0.03 -0.31 0.12 -0.04 2.71 2.45 2z1bB1 ASP 247 HB3 -0.02 0.05 0.08 -0.04 2.70 2.77 2z1bB1 MET 248 H -0.04 0.16 0.38 -0.55 8.47 8.42 2z1bB1 MET 248 HA -0.03 0.29 0.70 -0.75 4.52 4.73 2z1bB1 MET 248 HB2 -0.07 0.04 0.02 -0.04 2.15 2.10 2z1bB1 MET 248 HB3 -0.04 0.11 0.05 -0.04 2.03 2.10 2z1bB1 MET 248 HG2 -0.07 -0.14 -0.14 -0.04 2.63 2.24 2z1bB1 MET 248 HG3 -0.08 0.02 -0.14 -0.04 2.56 2.33 2z1bB1 MET 248 HE3 -0.04 0.03 -0.11 -0.04 2.10 1.93 2z1bB1 LEU 249 H -0.05 0.52 0.28 -0.55 8.37 8.58 2z1bB1 LEU 249 HA -0.07 0.21 1.02 -0.75 4.35 4.76 2z1bB1 LEU 249 HB2 -0.03 0.08 0.07 -0.04 1.64 1.72 2z1bB1 LEU 249 HB3 -0.05 -0.09 0.20 -0.04 1.64 1.66 2z1bB1 LEU 249 HG -0.04 0.02 -0.29 -0.04 1.64 1.28 2z1bB1 LEU 249 HD13 -0.07 0.03 -0.04 -0.04 0.93 0.81 2z1bB1 LEU 249 HD23 -0.06 0.01 0.04 -0.04 0.89 0.84 2z1bB1 MET 250 H -0.06 0.10 0.35 -0.55 8.47 8.31 2z1bB1 MET 250 HA -0.06 0.71 0.98 -0.75 4.52 5.40 2z1bB1 MET 250 HB2 -0.22 0.10 -0.41 -0.04 2.15 1.59 2z1bB1 MET 250 HB3 -0.13 -0.19 -0.05 -0.04 2.03 1.62 2z1bB1 MET 250 HG2 0.00 -0.23 -0.09 -0.04 2.63 2.27 2z1bB1 MET 250 HG3 -0.12 0.05 -0.26 -0.04 2.56 2.19 2z1bB1 MET 250 HE3 -0.50 0.04 -0.20 -0.04 2.10 1.41 2z1bB1 VAL 251 H 0.00 0.22 0.23 -0.55 8.24 8.15 2z1bB1 VAL 251 HA -0.16 0.14 0.87 -0.75 4.13 4.22 2z1bB1 VAL 251 HB 0.06 -0.09 0.17 -0.04 2.12 2.23 2z1bB1 VAL 251 HG13 0.02 0.06 -0.09 -0.04 0.97 0.92 2z1bB1 VAL 251 HG23 0.00 0.01 -0.23 -0.04 0.95 0.70 2z1bB1 LYS 252 H -0.19 0.55 0.20 -0.55 8.42 8.42 2z1bB1 LYS 252 HA 0.14 0.03 0.95 -0.75 4.32 4.67 2z1bB1 LYS 252 HB2 0.22 -0.06 -0.04 -0.04 1.87 1.96 2z1bB1 LYS 252 HB3 0.09 0.02 0.10 -0.04 1.79 1.96 2z1bB1 LYS 252 HG2 0.09 0.06 -0.22 -0.04 1.46 1.35 2z1bB1 LYS 252 HG3 -0.00 -0.11 0.05 -0.04 1.46 1.36 2z1bB1 LYS 252 HD2 -0.48 -0.01 -0.03 -0.04 1.69 1.12 2z1bB1 LYS 252 HD3 -0.17 0.05 -0.03 -0.04 1.68 1.49 2z1bB1 LYS 252 HE2 -0.90 0.06 -0.04 -0.04 2.99 2.07 2z1bB1 LYS 252 HE3 -0.61 -0.13 -0.02 -0.04 2.99 2.18 2z1bB1 PRO 253 HA 0.26 0.07 0.47 -0.51 4.44 4.73 2z1bB1 PRO 253 HB2 0.74 0.08 -0.04 -0.04 2.28 3.02 2z1bB1 PRO 253 HB3 0.34 -0.10 0.16 -0.04 2.02 2.38 2z1bB1 PRO 253 HG2 0.44 -0.06 0.09 -0.04 2.03 2.46 2z1bB1 PRO 253 HG3 0.25 -0.02 0.07 -0.04 2.03 2.29 2z1bB1 PRO 253 HD2 0.11 0.11 0.29 -0.04 3.68 4.15 2z1bB1 PRO 253 HD3 0.26 0.29 0.32 -0.04 3.65 4.48 2z1bB1 GLY 254 H 0.31 -0.02 0.19 -0.55 8.43 8.36 2z1bB1 GLY 254 HA2 0.31 0.38 0.83 -0.51 4.01 5.02 2z1bB1 GLY 254 HA3 0.43 0.02 0.27 -0.51 4.01 4.21 2z1bB1 LEU 255 H 0.40 0.12 0.11 -0.55 8.37 8.46 2z1bB1 LEU 255 HA -0.16 0.11 0.33 -0.75 4.35 3.87 2z1bB1 LEU 255 HB2 0.17 -0.02 0.15 -0.04 1.64 1.91 2z1bB1 LEU 255 HB3 -0.02 -0.01 0.08 -0.04 1.64 1.65 2z1bB1 LEU 255 HG -0.05 0.02 -0.01 -0.04 1.64 1.55 2z1bB1 LEU 255 HD13 -0.12 -0.00 -0.15 -0.04 0.93 0.62 2z1bB1 LEU 255 HD23 -0.39 0.02 0.04 -0.04 0.89 0.51 2z1bB1 PRO 256 HA -0.18 0.12 0.47 -0.51 4.44 4.34 2z1bB1 PRO 256 HB2 -0.74 0.04 -0.10 -0.04 2.28 1.44 2z1bB1 PRO 256 HB3 -0.19 0.05 0.08 -0.04 2.02 1.92 2z1bB1 PRO 256 HG2 -0.22 -0.05 0.00 -0.04 2.03 1.71 2z1bB1 PRO 256 HG3 -0.29 0.08 0.00 -0.04 2.03 1.78 2z1bB1 PRO 256 HD2 0.16 0.04 -0.35 -0.04 3.68 3.49 2z1bB1 PRO 256 HD3 -0.00 0.01 0.03 -0.04 3.65 3.65 2z1bB1 TYR 257 H 0.17 0.91 -0.40 -0.55 8.29 8.41 2z1bB1 TYR 257 HA 0.14 0.12 0.79 -0.75 4.56 4.85 2z1bB1 TYR 257 HB2 0.32 0.23 -0.13 -0.04 3.06 3.44 2z1bB1 TYR 257 HB3 0.57 -0.06 0.08 -0.04 2.98 3.53 2z1bB1 TYR 257 HD2 0.16 -0.04 -0.18 -0.04 7.15 7.05 2z1bB1 TYR 257 HE2 0.08 0.01 0.02 -0.04 6.85 6.92 2z1bB1 LEU 258 H 0.06 0.36 -0.16 -0.55 8.37 8.09 2z1bB1 LEU 258 HA 0.11 0.07 0.31 -0.75 4.35 4.08 2z1bB1 LEU 258 HB2 -0.07 0.16 0.12 -0.04 1.64 1.80 2z1bB1 LEU 258 HB3 -0.03 -0.03 0.03 -0.04 1.64 1.57 2z1bB1 LEU 258 HG -0.04 0.02 -0.07 -0.04 1.64 1.51 2z1bB1 LEU 258 HD13 -0.21 -0.01 -0.12 -0.04 0.93 0.56 2z1bB1 LEU 258 HD23 -0.18 0.03 -0.10 -0.04 0.89 0.59 2z1bB1 ASP 259 H 0.07 0.16 -0.22 -0.55 8.40 7.86 2z1bB1 ASP 259 HA 0.05 0.09 0.37 -0.75 4.63 4.39 2z1bB1 ASP 259 HB2 0.05 0.03 0.03 -0.04 2.71 2.78 2z1bB1 ASP 259 HB3 0.04 0.03 0.07 -0.04 2.70 2.80 2z1bB1 MET 260 H 0.19 0.41 -0.43 -0.55 8.47 8.09 2z1bB1 MET 260 HA 0.13 0.02 0.52 -0.75 4.52 4.44 2z1bB1 MET 260 HB2 0.35 0.02 0.08 -0.04 2.15 2.56 2z1bB1 MET 260 HB3 0.24 0.07 -0.03 -0.04 2.03 2.28 2z1bB1 MET 260 HG2 0.48 0.01 -0.02 -0.04 2.63 3.06 2z1bB1 MET 260 HG3 0.19 -0.02 0.06 -0.04 2.56 2.75 2z1bB1 MET 260 HE3 0.10 0.00 -0.04 -0.04 2.10 2.12 2z1bB1 VAL 261 H 0.12 0.64 -0.30 -0.55 8.24 8.15 2z1bB1 VAL 261 HA 0.08 0.05 0.59 -0.75 4.13 4.10 2z1bB1 VAL 261 HB 0.09 0.16 0.25 -0.04 2.12 2.59 2z1bB1 VAL 261 HG13 0.10 0.04 -0.06 -0.04 0.97 1.01 2z1bB1 VAL 261 HG23 0.16 -0.03 0.01 -0.04 0.95 1.05 2z1bB1 ARG 262 H 0.07 0.32 0.10 -0.55 8.46 8.39 2z1bB1 ARG 262 HA 0.04 0.21 0.38 -0.75 4.34 4.22 2z1bB1 ARG 262 HB2 0.03 0.03 0.11 -0.04 1.90 2.03 2z1bB1 ARG 262 HB3 0.04 -0.00 0.19 -0.04 1.80 1.99 2z1bB1 ARG 262 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.59 2z1bB1 ARG 262 HG3 0.03 -0.03 -0.30 -0.04 1.67 1.33 2z1bB1 ARG 262 HD2 0.02 -0.03 -0.01 -0.04 3.22 3.15 2z1bB1 ARG 262 HD3 0.03 -0.05 0.13 -0.04 3.22 3.28 2z1bB1 GLU 263 H 0.07 0.40 -0.23 -0.55 8.60 8.30 2z1bB1 GLU 263 HA 0.05 0.05 0.42 -0.75 4.29 4.05 2z1bB1 GLU 263 HB2 0.07 0.13 0.13 -0.04 2.09 2.38 2z1bB1 GLU 263 HB3 0.08 -0.01 0.07 -0.04 1.99 2.09 2z1bB1 GLU 263 HG2 0.07 -0.01 -0.12 -0.04 2.34 2.25 2z1bB1 GLU 263 HG3 0.05 -0.01 0.03 -0.04 2.34 2.37 2z1bB1 VAL 264 H 0.08 0.40 -0.26 -0.55 8.24 7.90 2z1bB1 VAL 264 HA 0.14 -0.01 0.36 -0.75 4.13 3.86 2z1bB1 VAL 264 HB 0.05 -0.02 0.00 -0.04 2.12 2.12 2z1bB1 VAL 264 HG13 0.06 -0.01 0.04 -0.04 0.97 1.02 2z1bB1 VAL 264 HG23 0.05 0.08 0.04 -0.04 0.95 1.08 2z1bB1 LYS 265 H 0.06 0.32 -0.61 -0.55 8.42 7.64 2z1bB1 LYS 265 HA 0.06 0.11 0.26 -0.75 4.32 3.99 2z1bB1 LYS 265 HB2 0.04 0.10 0.06 -0.04 1.87 2.03 2z1bB1 LYS 265 HB3 0.04 0.13 0.14 -0.04 1.79 2.05 2z1bB1 LYS 265 HG2 0.03 -0.04 -0.02 -0.04 1.46 1.39 2z1bB1 LYS 265 HG3 0.02 -0.04 -0.24 -0.04 1.46 1.16 2z1bB1 LYS 265 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 2z1bB1 LYS 265 HD3 0.03 0.02 -0.00 -0.04 1.68 1.68 2z1bB1 LYS 265 HE2 0.02 -0.00 0.05 -0.04 2.99 3.02 2z1bB1 LYS 265 HE3 0.02 -0.08 0.02 -0.04 2.99 2.91 2z1bB1 ASP 266 H 0.04 0.44 -0.04 -0.55 8.40 8.29 2z1bB1 ASP 266 HA 0.01 0.01 0.34 -0.75 4.63 4.23 2z1bB1 ASP 266 HB2 0.02 0.05 0.13 -0.04 2.71 2.87 2z1bB1 ASP 266 HB3 0.00 -0.07 0.00 -0.04 2.70 2.60 2z1bB1 LYS 267 H 0.04 0.39 -0.30 -0.55 8.42 8.00 2z1bB1 LYS 267 HA -0.13 0.01 0.47 -0.75 4.32 3.92 2z1bB1 LYS 267 HB2 0.09 0.12 0.08 -0.04 1.87 2.11 2z1bB1 LYS 267 HB3 -0.02 -0.00 -0.10 -0.04 1.79 1.62 2z1bB1 LYS 267 HG2 -0.11 -0.01 0.06 -0.04 1.46 1.35 2z1bB1 LYS 267 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 2z1bB1 LYS 267 HD2 0.04 -0.07 -0.02 -0.04 1.69 1.60 2z1bB1 LYS 267 HD3 0.12 -0.01 -0.03 -0.04 1.68 1.71 2z1bB1 LYS 267 HE2 0.37 0.06 -0.04 -0.04 2.99 3.34 2z1bB1 LYS 267 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.94 2z1bB1 HIS 268 H 0.09 0.46 -0.44 -0.55 8.41 7.98 2z1bB1 HIS 268 HA 0.01 0.05 0.67 -0.75 4.63 4.60 2z1bB1 HIS 268 HB2 0.01 0.06 0.12 -0.04 3.26 3.41 2z1bB1 HIS 268 HB3 0.00 -0.07 0.05 -0.04 3.20 3.14 2z1bB1 HIS 268 HD2 0.02 0.01 -0.22 -0.04 6.97 6.73 2z1bB1 HIS 268 HE1 0.01 -0.06 -0.03 -0.04 7.75 7.63 2z1bB1 PRO 269 HA 0.03 0.15 0.64 -0.51 4.44 4.76 2z1bB1 PRO 269 HB2 0.01 -0.05 0.04 -0.04 2.28 2.24 2z1bB1 PRO 269 HB3 0.01 0.10 0.06 -0.04 2.02 2.15 2z1bB1 PRO 269 HG2 0.00 -0.06 -0.01 -0.04 2.03 1.93 2z1bB1 PRO 269 HG3 -0.01 0.01 0.03 -0.04 2.03 2.02 2z1bB1 PRO 269 HD2 -0.03 0.04 0.01 -0.04 3.68 3.66 2z1bB1 PRO 269 HD3 -0.02 0.36 -0.18 -0.04 3.65 3.77 2z1bB1 GLU 270 H 0.04 0.11 -0.19 -0.55 8.60 8.01 2z1bB1 GLU 270 HA 0.01 0.09 0.48 -0.75 4.29 4.12 2z1bB1 GLU 270 HB2 0.02 0.00 0.18 -0.04 2.09 2.24 2z1bB1 GLU 270 HB3 0.01 -0.04 0.08 -0.04 1.99 2.00 2z1bB1 GLU 270 HG2 0.06 0.06 -0.14 -0.04 2.34 2.27 2z1bB1 GLU 270 HG3 0.03 -0.02 -0.00 -0.04 2.34 2.31 2z1bB1 LEU 271 H 0.03 0.29 -0.91 -0.55 8.37 7.24 2z1bB1 LEU 271 HA 0.01 0.17 0.73 -0.75 4.35 4.51 2z1bB1 LEU 271 HB2 0.03 0.02 -0.15 -0.04 1.64 1.49 2z1bB1 LEU 271 HB3 -0.00 0.03 -0.06 -0.04 1.64 1.56 2z1bB1 LEU 271 HG 0.03 -0.08 -0.37 -0.04 1.64 1.18 2z1bB1 LEU 271 HD13 -0.01 -0.03 -0.22 -0.04 0.93 0.62 2z1bB1 LEU 271 HD23 -0.00 0.11 0.07 -0.04 0.89 1.03 2z1bB1 PRO 272 HA -0.01 0.11 0.58 -0.51 4.44 4.61 2z1bB1 PRO 272 HB2 -0.03 -0.09 0.02 -0.04 2.28 2.14 2z1bB1 PRO 272 HB3 -0.02 0.06 0.08 -0.04 2.02 2.09 2z1bB1 PRO 272 HG2 -0.02 0.04 0.11 -0.04 2.03 2.12 2z1bB1 PRO 272 HG3 -0.01 0.05 0.07 -0.04 2.03 2.09 2z1bB1 PRO 272 HD2 -0.02 0.09 0.42 -0.04 3.68 4.13 2z1bB1 PRO 272 HD3 -0.01 0.18 0.30 -0.04 3.65 4.08 2z1bB1 LEU 273 H -0.01 0.17 0.27 -0.55 8.37 8.26 2z1bB1 LEU 273 HA -0.02 0.19 1.14 -0.75 4.35 4.91 2z1bB1 LEU 273 HB2 0.02 0.20 -0.10 -0.04 1.64 1.72 2z1bB1 LEU 273 HB3 0.02 -0.14 0.11 -0.04 1.64 1.58 2z1bB1 LEU 273 HG 0.02 -0.05 -0.33 -0.04 1.64 1.23 2z1bB1 LEU 273 HD13 0.01 0.01 -0.13 -0.04 0.93 0.77 2z1bB1 LEU 273 HD23 0.05 -0.01 -0.16 -0.04 0.89 0.73 2z1bB1 ALA 274 H -0.05 0.65 0.25 -0.55 8.40 8.71 2z1bB1 ALA 274 HA -0.06 0.31 1.19 -0.75 4.34 5.03 2z1bB1 ALA 274 HB3 -0.12 0.01 0.00 -0.04 1.41 1.27 2z1bB1 VAL 275 H -0.07 0.71 0.35 -0.55 8.24 8.68 2z1bB1 VAL 275 HA 0.05 0.07 1.00 -0.75 4.13 4.49 2z1bB1 VAL 275 HB 0.14 0.07 -0.05 -0.04 2.12 2.25 2z1bB1 VAL 275 HG13 -0.04 0.01 0.03 -0.04 0.97 0.93 2z1bB1 VAL 275 HG23 0.34 0.02 -0.13 -0.04 0.95 1.14 2z1bB1 TYR 276 H 0.17 0.38 0.02 -0.55 8.29 8.31 2z1bB1 TYR 276 HA -0.06 0.18 0.74 -0.75 4.56 4.66 2z1bB1 TYR 276 HB2 0.04 0.04 -0.03 -0.04 3.06 3.07 2z1bB1 TYR 276 HB3 0.10 -0.14 0.16 -0.04 2.98 3.06 2z1bB1 TYR 276 HD2 0.18 -0.01 -0.33 -0.04 7.15 6.95 2z1bB1 TYR 276 HE2 0.06 0.02 -0.15 -0.04 6.85 6.74 2z1bB1 GLN 277 H -0.01 0.69 0.27 -0.55 8.47 8.88 2z1bB1 GLN 277 HA 0.25 -0.08 0.69 -0.75 4.36 4.46 2z1bB1 GLN 277 HB2 -0.19 0.05 0.08 -0.04 2.15 2.05 2z1bB1 GLN 277 HB3 0.05 0.07 0.30 -0.04 2.02 2.40 2z1bB1 GLN 277 HG2 0.37 -0.02 0.13 -0.04 2.40 2.84 2z1bB1 GLN 277 HG3 0.34 -0.07 0.05 -0.04 2.39 2.67 2z1bB1 GLN 277 HE21 0.30 0.09 -0.04 -0.04 6.97 7.28 2z1bB1 GLN 277 HE22 0.38 -0.05 -0.04 -0.04 7.69 7.94 2z1bB1 VAL 278 H 0.31 0.37 -0.08 -0.55 8.24 8.29 2z1bB1 VAL 278 HA 0.34 0.13 0.25 -0.75 4.13 4.09 2z1bB1 VAL 278 HB 0.28 -0.06 0.13 -0.04 2.12 2.43 2z1bB1 VAL 278 HG13 -0.13 0.08 0.05 -0.04 0.97 0.92 2z1bB1 VAL 278 HG23 0.26 -0.06 0.02 -0.04 0.95 1.13 2z1bB1 SER 279 H 0.48 0.14 0.17 -0.55 8.46 8.71 2z1bB1 SER 279 HA 0.32 0.10 0.43 -0.75 4.49 4.59 2z1bB1 SER 279 HB2 0.12 0.03 -0.01 -0.04 3.95 4.05 2z1bB1 SER 279 HB3 0.09 0.09 0.11 -0.04 3.93 4.18 2z1bB1 GLY 280 H 0.30 0.64 0.15 -0.55 8.43 8.97 2z1bB1 GLY 280 HA2 0.27 0.02 0.41 -0.51 4.01 4.20 2z1bB1 GLY 280 HA3 0.37 -0.07 0.45 -0.51 4.01 4.25 2z1bB1 GLU 281 H 0.07 0.06 -0.18 -0.55 8.60 8.01 2z1bB1 GLU 281 HA -0.05 0.02 0.35 -0.75 4.29 3.86 2z1bB1 GLU 281 HB2 0.23 0.19 0.02 -0.04 2.09 2.49 2z1bB1 GLU 281 HB3 0.17 0.04 -0.01 -0.04 1.99 2.15 2z1bB1 GLU 281 HG2 -0.13 0.05 0.05 -0.04 2.34 2.27 2z1bB1 GLU 281 HG3 -0.22 -0.08 0.07 -0.04 2.34 2.06 2z1bB1 PHE 282 H 0.45 0.42 -0.17 -0.55 8.34 8.49 2z1bB1 PHE 282 HA 0.51 -0.02 0.34 -0.75 4.62 4.69 2z1bB1 PHE 282 HB2 0.29 0.02 0.13 -0.04 3.15 3.55 2z1bB1 PHE 282 HB3 0.17 0.11 0.27 -0.04 3.06 3.57 2z1bB1 PHE 282 HD2 -0.05 -0.07 -0.16 -0.04 7.28 6.97 2z1bB1 PHE 282 HE2 -0.35 0.06 -0.37 -0.04 7.38 6.68 2z1bB1 PHE 282 HZ -0.05 0.08 -0.07 -0.04 7.32 7.23 2z1bB1 ALA 283 H 0.49 0.46 0.06 -0.55 8.40 8.87 2z1bB1 ALA 283 HA 0.61 -0.00 0.44 -0.75 4.34 4.63 2z1bB1 ALA 283 HB3 0.24 0.04 0.17 -0.04 1.41 1.81 2z1bB1 MET 284 H 0.26 0.48 -0.09 -0.55 8.47 8.57 2z1bB1 MET 284 HA 0.22 -0.04 0.34 -0.75 4.52 4.28 2z1bB1 MET 284 HB2 0.16 0.21 0.17 -0.04 2.15 2.65 2z1bB1 MET 284 HB3 0.16 -0.05 0.02 -0.04 2.03 2.12 2z1bB1 MET 284 HG2 0.16 -0.06 0.05 -0.04 2.63 2.73 2z1bB1 MET 284 HG3 0.13 0.43 0.08 -0.04 2.56 3.16 2z1bB1 MET 284 HE3 0.12 0.00 -0.02 -0.04 2.10 2.16 2z1bB1 LEU 285 H 0.30 0.61 -0.10 -0.55 8.37 8.64 2z1bB1 LEU 285 HA 0.35 -0.01 0.40 -0.75 4.35 4.34 2z1bB1 LEU 285 HB2 0.36 0.20 0.17 -0.04 1.64 2.33 2z1bB1 LEU 285 HB3 0.13 -0.08 0.01 -0.04 1.64 1.65 2z1bB1 LEU 285 HG 0.19 0.06 0.01 -0.04 1.64 1.87 2z1bB1 LEU 285 HD13 0.07 -0.03 -0.06 -0.04 0.93 0.87 2z1bB1 LEU 285 HD23 0.12 -0.02 -0.09 -0.04 0.89 0.86 2z1bB1 TRP 286 H 0.50 0.58 -0.02 -0.55 7.97 8.49 2z1bB1 TRP 286 HA 0.10 0.02 0.58 -0.75 4.62 4.55 2z1bB1 TRP 286 HB2 0.16 0.02 0.11 -0.04 3.23 3.48 2z1bB1 TRP 286 HB3 0.14 -0.02 0.30 -0.04 3.23 3.61 2z1bB1 TRP 286 HD1 -0.47 -0.01 -0.28 -0.04 7.22 6.42 2z1bB1 TRP 286 HE1 -0.08 0.01 -0.02 -0.04 10.20 10.06 2z1bB1 TRP 286 HE3 0.16 0.01 -0.03 -0.04 7.59 7.68 2z1bB1 TRP 286 HZ2 0.04 0.00 -0.01 -0.04 7.44 7.43 2z1bB1 TRP 286 HZ3 0.27 0.04 -0.06 -0.04 7.13 7.33 2z1bB1 TRP 286 HH2 0.09 0.01 -0.05 -0.04 7.19 7.20 2z1bB1 HIS 287 H 0.66 0.44 0.15 -0.55 8.41 9.11 2z1bB1 HIS 287 HA 0.24 0.00 0.38 -0.75 4.63 4.50 2z1bB1 HIS 287 HB2 0.16 0.05 -0.03 -0.04 3.26 3.41 2z1bB1 HIS 287 HB3 0.14 0.00 0.05 -0.04 3.20 3.34 2z1bB1 HIS 287 HD2 0.13 0.01 0.01 -0.04 6.97 7.07 2z1bB1 HIS 287 HE1 0.02 0.08 0.10 -0.04 7.75 7.91 2z1bB1 GLY 288 H 0.21 0.40 -0.58 -0.55 8.43 7.91 2z1bB1 GLY 288 HA2 -0.03 -0.00 0.43 -0.51 4.01 3.90 2z1bB1 GLY 288 HA3 0.05 0.17 0.31 -0.51 4.01 4.04 2z1bB1 ALA 289 H -0.17 0.51 -0.47 -0.55 8.40 7.72 2z1bB1 ALA 289 HA -0.74 0.02 0.89 -0.75 4.34 3.76 2z1bB1 ALA 289 HB3 -0.24 -0.02 0.22 -0.04 1.41 1.33 2z1bB1 GLN 290 H -0.23 0.77 0.28 -0.55 8.47 8.74 2z1bB1 GLN 290 HA -0.14 0.01 0.43 -0.75 4.36 3.91 2z1bB1 GLN 290 HB2 -0.30 0.03 0.14 -0.04 2.15 1.98 2z1bB1 GLN 290 HB3 0.01 0.02 0.01 -0.04 2.02 2.02 2z1bB1 GLN 290 HG2 0.02 0.02 0.12 -0.04 2.40 2.52 2z1bB1 GLN 290 HG3 -0.07 -0.03 0.13 -0.04 2.39 2.38 2z1bB1 GLN 290 HE21 0.29 0.00 0.02 -0.04 6.97 7.24 2z1bB1 GLN 290 HE22 -0.03 -0.02 0.04 -0.04 7.69 7.63 2z1bB1 ALA 291 H -0.11 0.16 -0.91 -0.55 8.40 6.99 2z1bB1 ALA 291 HA -0.00 0.12 0.70 -0.75 4.34 4.41 2z1bB1 ALA 291 HB3 0.01 0.00 0.05 -0.04 1.41 1.43 2z1bB1 GLY 292 H -0.11 0.34 -0.32 -0.55 8.43 7.79 2z1bB1 GLY 292 HA2 -0.08 -0.05 0.29 -0.51 4.01 3.66 2z1bB1 GLY 292 HA3 -0.04 0.05 0.40 -0.51 4.01 3.90 2z1bB1 ALA 293 H -0.28 0.10 0.13 -0.55 8.40 7.80 2z1bB1 ALA 293 HA -0.02 0.18 0.94 -0.75 4.34 4.68 2z1bB1 ALA 293 HB3 -0.20 0.18 0.05 -0.04 1.41 1.40 2z1bB1 PHE 294 H -0.33 0.03 0.16 -0.55 8.34 7.65 2z1bB1 PHE 294 HA -0.04 -0.04 0.37 -0.75 4.62 4.15 2z1bB1 PHE 294 HB2 -0.07 -0.10 0.03 -0.04 3.15 2.98 2z1bB1 PHE 294 HB3 -0.04 0.30 0.38 -0.04 3.06 3.66 2z1bB1 PHE 294 HD2 -0.05 0.10 -0.23 -0.04 7.28 7.06 2z1bB1 PHE 294 HE2 -0.02 -0.01 -0.07 -0.04 7.38 7.24 2z1bB1 PHE 294 HZ 0.02 -0.02 -0.12 -0.04 7.32 7.15 2z1bB1 ASP 295 H 0.05 0.15 0.12 -0.55 8.40 8.17 2z1bB1 ASP 295 HA -0.03 0.05 0.43 -0.75 4.63 4.33 2z1bB1 ASP 295 HB2 -0.02 0.11 0.18 -0.04 2.71 2.94 2z1bB1 ASP 295 HB3 -0.03 -0.04 0.18 -0.04 2.70 2.77 2z1bB1 LEU 296 H -0.03 0.15 0.23 -0.55 8.37 8.17 2z1bB1 LEU 296 HA 0.02 0.14 0.40 -0.75 4.35 4.16 2z1bB1 LEU 296 HB2 -0.11 0.02 0.18 -0.04 1.64 1.69 2z1bB1 LEU 296 HB3 0.24 -0.00 0.04 -0.04 1.64 1.87 2z1bB1 LEU 296 HG 0.05 -0.06 0.03 -0.04 1.64 1.62 2z1bB1 LEU 296 HD13 -0.10 -0.01 0.00 -0.04 0.93 0.78 2z1bB1 LEU 296 HD23 0.03 0.01 -0.02 -0.04 0.89 0.86 2z1bB1 ARG 297 H -0.04 -0.01 -0.31 -0.55 8.46 7.55 2z1bB1 ARG 297 HA -1.76 0.12 0.35 -0.75 4.34 2.29 2z1bB1 ARG 297 HB2 -0.06 0.03 0.09 -0.04 1.90 1.92 2z1bB1 ARG 297 HB3 -0.19 -0.16 0.09 -0.04 1.80 1.50 2z1bB1 ARG 297 HG2 -0.49 0.03 -0.22 -0.04 1.67 0.95 2z1bB1 ARG 297 HG3 -0.63 0.07 0.01 -0.04 1.67 1.08 2z1bB1 ARG 297 HD2 -0.05 0.01 0.02 -0.04 3.22 3.16 2z1bB1 ARG 297 HD3 -0.13 -0.07 0.00 -0.04 3.22 2.98 2z1bB1 THR 298 H -0.21 0.02 -0.13 -0.55 8.28 7.41 2z1bB1 THR 298 HA -0.24 0.05 0.34 -0.75 4.39 3.78 2z1bB1 ALA 299 H -0.12 0.23 -0.07 -0.55 8.40 7.90 2z1bB1 ALA 299 HA -0.25 -0.05 0.28 -0.75 4.34 3.57 2z1bB1 ALA 299 HB3 -0.11 0.01 -0.01 -0.04 1.41 1.26 2z1bB1 VAL 300 H -0.26 0.63 -0.12 -0.55 8.24 7.95 2z1bB1 VAL 300 HA -0.21 -0.08 0.35 -0.75 4.13 3.43 2z1bB1 VAL 300 HB -0.53 0.14 0.12 -0.04 2.12 1.81 2z1bB1 VAL 300 HG13 -0.23 -0.03 -0.11 -0.04 0.97 0.55 2z1bB1 VAL 300 HG23 -0.40 0.02 0.07 -0.04 0.95 0.60 2z1bB1 LEU 301 H -0.40 0.74 0.02 -0.55 8.37 8.18 2z1bB1 LEU 301 HA -0.15 -0.02 0.48 -0.75 4.35 3.91 2z1bB1 LEU 301 HB2 -0.30 0.22 0.31 -0.04 1.64 1.83 2z1bB1 LEU 301 HB3 -0.19 -0.08 0.02 -0.04 1.64 1.35 2z1bB1 LEU 301 HG -0.66 0.12 0.11 -0.04 1.64 1.16 2z1bB1 LEU 301 HD13 -0.32 -0.02 -0.05 -0.04 0.93 0.49 2z1bB1 LEU 301 HD23 -0.14 -0.02 -0.02 -0.04 0.89 0.67 2z1bB1 GLU 302 H -0.18 0.46 -0.05 -0.55 8.60 8.29 2z1bB1 GLU 302 HA -0.11 -0.01 0.29 -0.75 4.29 3.72 2z1bB1 GLU 302 HB2 -0.16 -0.04 -0.03 -0.04 2.09 1.82 2z1bB1 GLU 302 HB3 -0.17 0.08 0.01 -0.04 1.99 1.87 2z1bB1 GLU 302 HG2 -0.13 -0.00 -0.21 -0.04 2.34 1.95 2z1bB1 GLU 302 HG3 -0.12 -0.00 -0.02 -0.04 2.34 2.16 2z1bB1 THR 303 H -0.12 0.84 -0.24 -0.55 8.28 8.21 2z1bB1 THR 303 HA -0.12 -0.07 0.32 -0.75 4.39 3.76 2z1bB1 THR 303 HB 0.04 0.27 0.15 -0.04 4.32 4.73 2z1bB1 THR 303 HG23 0.28 -0.05 -0.08 -0.04 1.22 1.32 2z1bB1 MET 304 H 0.04 0.58 -0.12 -0.55 8.47 8.42 2z1bB1 MET 304 HA 0.43 -0.11 0.41 -0.75 4.52 4.49 2z1bB1 MET 304 HB2 0.02 0.19 0.31 -0.04 2.15 2.62 2z1bB1 MET 304 HB3 0.07 -0.08 -0.02 -0.04 2.03 1.95 2z1bB1 MET 304 HG2 0.07 0.17 0.07 -0.04 2.63 2.89 2z1bB1 MET 304 HG3 0.05 -0.04 -0.02 -0.04 2.56 2.51 2z1bB1 MET 304 HE3 0.08 -0.03 -0.10 -0.04 2.10 2.01 2z1bB1 THR 305 H -0.01 0.66 -0.02 -0.55 8.28 8.37 2z1bB1 THR 305 HA 0.01 -0.05 0.29 -0.75 4.39 3.89 2z1bB1 THR 305 HB -0.06 0.07 0.14 -0.04 4.32 4.44 2z1bB1 THR 305 HG23 -0.04 -0.01 -0.20 -0.04 1.22 0.93 2z1bB1 ALA 306 H -0.08 0.79 -0.19 -0.55 8.40 8.38 2z1bB1 ALA 306 HA -0.10 -0.04 0.27 -0.75 4.34 3.72 2z1bB1 ALA 306 HB3 -0.27 0.02 0.06 -0.04 1.41 1.18 2z1bB1 PHE 307 H -0.03 0.45 -0.16 -0.55 8.34 8.04 2z1bB1 PHE 307 HA 0.02 -0.09 0.32 -0.75 4.62 4.12 2z1bB1 PHE 307 HB2 0.01 0.18 0.16 -0.04 3.15 3.45 2z1bB1 PHE 307 HB3 0.02 -0.04 -0.07 -0.04 3.06 2.93 2z1bB1 PHE 307 HD2 0.03 0.07 -0.00 -0.04 7.28 7.34 2z1bB1 PHE 307 HE2 0.07 -0.13 -0.14 -0.04 7.38 7.14 2z1bB1 PHE 307 HZ 0.08 -0.20 0.02 -0.04 7.32 7.18 2z1bB1 ARG 308 H 0.16 0.40 -0.09 -0.55 8.46 8.38 2z1bB1 ARG 308 HA 0.07 0.17 0.27 -0.75 4.34 4.10 2z1bB1 ARG 308 HB2 0.04 0.11 0.15 -0.04 1.90 2.16 2z1bB1 ARG 308 HB3 0.03 0.02 0.03 -0.04 1.80 1.84 2z1bB1 ARG 308 HG2 0.05 -0.04 -0.12 -0.04 1.67 1.52 2z1bB1 ARG 308 HG3 0.03 -0.15 -0.37 -0.04 1.67 1.14 2z1bB1 ARG 308 HD2 0.02 0.36 -0.40 -0.04 3.22 3.16 2z1bB1 ARG 308 HD3 0.02 -0.21 -0.09 -0.04 3.22 2.90 2z1bB1 ARG 309 H 0.02 0.48 -0.04 -0.55 8.46 8.36 2z1bB1 ARG 309 HA 0.01 0.03 0.22 -0.75 4.34 3.84 2z1bB1 ARG 309 HB2 -0.01 -0.05 0.02 -0.04 1.90 1.81 2z1bB1 ARG 309 HB3 -0.02 0.10 0.00 -0.04 1.80 1.84 2z1bB1 ARG 309 HG2 -0.01 -0.01 -0.14 -0.04 1.67 1.47 2z1bB1 ARG 309 HG3 -0.01 0.00 0.02 -0.04 1.67 1.64 2z1bB1 ARG 309 HD2 -0.03 -0.06 -0.05 -0.04 3.22 3.05 2z1bB1 ARG 309 HD3 -0.04 -0.03 -0.07 -0.04 3.22 3.04 2z1bB1 ALA 310 H 0.03 0.49 -0.91 -0.55 8.40 7.46 2z1bB1 ALA 310 HA 0.02 0.08 0.79 -0.75 4.34 4.48 2z1bB1 ALA 310 HB3 0.02 -0.05 0.12 -0.04 1.41 1.46 2z1bB1 GLY 311 H 0.03 0.40 -0.34 -0.55 8.43 7.96 2z1bB1 GLY 311 HA2 0.03 -0.01 0.33 -0.51 4.01 3.84 2z1bB1 GLY 311 HA3 0.04 0.03 0.47 -0.51 4.01 4.03 2z1bB1 ALA 312 H 0.07 0.22 -0.81 -0.55 8.40 7.33 2z1bB1 ALA 312 HA 0.05 -0.12 0.19 -0.75 4.34 3.71 2z1bB1 ALA 312 HB3 0.13 -0.02 -0.18 -0.04 1.41 1.31 2z1bB1 ASP 313 H 0.01 0.07 0.40 -0.55 8.40 8.34 2z1bB1 ASP 313 HA 0.01 0.13 0.65 -0.75 4.63 4.66 2z1bB1 ASP 313 HB2 -0.01 -0.57 0.41 -0.04 2.71 2.51 2z1bB1 ASP 313 HB3 -0.01 0.01 0.12 -0.04 2.70 2.77 2z1bB1 ILE 314 H -0.03 0.77 0.39 -0.55 8.25 8.84 2z1bB1 ILE 314 HA -0.05 0.22 0.98 -0.75 4.18 4.58 2z1bB1 ILE 314 HB -0.08 -0.14 -0.04 -0.04 1.89 1.59 2z1bB1 ILE 314 HG12 -0.05 0.17 -0.12 -0.04 1.49 1.46 2z1bB1 ILE 314 HG13 -0.04 -0.10 -0.59 -0.04 1.21 0.44 2z1bB1 ILE 314 HG23 -0.10 0.02 -0.24 -0.04 0.93 0.56 2z1bB1 ILE 314 HD13 -0.06 -0.01 -0.19 -0.04 0.88 0.57 2z1bB1 ILE 315 H -0.08 0.26 -0.04 -0.55 8.25 7.84 2z1bB1 ILE 315 HA -0.20 0.18 1.01 -0.75 4.18 4.41 2z1bB1 ILE 315 HB -0.09 -0.01 0.00 -0.04 1.89 1.75 2z1bB1 ILE 315 HG12 -0.07 0.01 -0.08 -0.04 1.49 1.31 2z1bB1 ILE 315 HG13 -0.34 -0.02 -0.08 -0.04 1.21 0.73 2z1bB1 ILE 315 HG23 -0.24 -0.04 -0.23 -0.04 0.93 0.39 2z1bB1 ILE 315 HD13 -0.01 0.01 -0.61 -0.04 0.88 0.24 2z1bB1 ILE 316 H -0.24 0.48 0.19 -0.55 8.25 8.13 2z1bB1 ILE 316 HA -0.19 0.22 0.89 -0.75 4.18 4.35 2z1bB1 ILE 316 HB -0.58 -0.15 0.16 -0.04 1.89 1.28 2z1bB1 ILE 316 HG12 -0.25 0.09 -0.16 -0.04 1.49 1.13 2z1bB1 ILE 316 HG13 -0.25 0.01 -0.26 -0.04 1.21 0.66 2z1bB1 ILE 316 HG23 -0.69 0.03 -0.17 -0.04 0.93 0.05 2z1bB1 ILE 316 HD13 -0.38 -0.01 -0.19 -0.04 0.88 0.27 2z1bB1 THR 317 H -0.05 0.30 0.17 -0.55 8.28 8.15 2z1bB1 THR 317 HA -0.02 0.25 1.15 -0.75 4.39 5.02 2z1bB1 THR 317 HB 0.05 0.08 -0.10 -0.04 4.32 4.31 2z1bB1 THR 317 HG23 0.14 -0.04 -0.04 -0.04 1.22 1.24 2z1bB1 TYR 318 H 0.26 0.28 0.18 -0.55 8.29 8.47 2z1bB1 TYR 318 HA 0.31 0.20 0.57 -0.75 4.56 4.88 2z1bB1 TYR 318 HB2 0.11 -0.02 0.08 -0.04 3.06 3.20 2z1bB1 TYR 318 HB3 -0.25 0.07 0.16 -0.04 2.98 2.92 2z1bB1 TYR 318 HD2 0.07 0.11 0.00 -0.04 7.15 7.29 2z1bB1 TYR 318 HE2 0.16 -0.15 -0.03 -0.04 6.85 6.80 2z1bB1 PHE 319 H 0.50 -0.07 -0.56 -0.55 8.34 7.66 2z1bB1 PHE 319 HA 0.43 0.20 0.61 -0.75 4.62 5.11 2z1bB1 PHE 319 HB2 0.22 -0.04 -0.06 -0.04 3.15 3.23 2z1bB1 PHE 319 HB3 0.23 0.06 -0.12 -0.04 3.06 3.19 2z1bB1 PHE 319 HD2 0.17 -0.01 -0.03 -0.04 7.28 7.37 2z1bB1 PHE 319 HE2 -0.10 0.00 -0.03 -0.04 7.38 7.21 2z1bB1 PHE 319 HZ -0.41 0.04 -0.07 -0.04 7.32 6.85 2z1bB1 ALA 320 H 0.25 0.31 -0.37 -0.55 8.40 8.04 2z1bB1 ALA 320 HA 0.06 -0.03 0.24 -0.75 4.34 3.86 2z1bB1 ALA 320 HB3 -0.09 0.04 -0.01 -0.04 1.41 1.31 2z1bB1 PRO 321 HA -0.19 0.09 0.48 -0.51 4.44 4.30 2z1bB1 PRO 321 HB2 -0.16 -0.03 0.08 -0.04 2.28 2.14 2z1bB1 PRO 321 HB3 -0.21 0.06 0.05 -0.04 2.02 1.87 2z1bB1 PRO 321 HG2 -0.80 0.10 0.01 -0.04 2.03 1.30 2z1bB1 PRO 321 HG3 -0.92 0.03 0.01 -0.04 2.03 1.11 2z1bB1 PRO 321 HD2 -0.32 0.17 -0.31 -0.04 3.68 3.18 2z1bB1 PRO 321 HD3 -1.33 0.08 -0.04 -0.04 3.65 2.32 2z1bB1 GLN 322 H -0.02 0.21 -0.08 -0.55 8.47 8.03 2z1bB1 GLN 322 HA -0.23 0.05 0.38 -0.75 4.36 3.82 2z1bB1 GLN 322 HB2 -0.53 -0.03 0.18 -0.04 2.15 1.72 2z1bB1 GLN 322 HB3 -0.11 -0.00 0.09 -0.04 2.02 1.95 2z1bB1 GLN 322 HG2 0.21 0.13 0.03 -0.04 2.40 2.73 2z1bB1 GLN 322 HG3 0.02 -0.04 -0.02 -0.04 2.39 2.30 2z1bB1 GLN 322 HE21 0.43 -0.01 -0.02 -0.04 6.97 7.34 2z1bB1 GLN 322 HE22 -0.08 -0.03 0.01 -0.04 7.69 7.54 2z1bB1 LEU 323 H -0.01 0.32 -1.25 -0.55 8.37 6.89 2z1bB1 LEU 323 HA 0.43 0.10 0.77 -0.75 4.35 4.90 2z1bB1 LEU 323 HB2 0.15 0.14 -0.21 -0.04 1.64 1.67 2z1bB1 LEU 323 HB3 0.12 0.02 -0.09 -0.04 1.64 1.65 2z1bB1 LEU 323 HG 0.34 0.01 -0.20 -0.04 1.64 1.75 2z1bB1 LEU 323 HD13 0.15 -0.04 -0.21 -0.04 0.93 0.79 2z1bB1 LEU 323 HD23 0.21 -0.01 -0.06 -0.04 0.89 0.99 2z1bB1 LEU 324 H 0.01 0.56 0.25 -0.55 8.37 8.64 2z1bB1 LEU 324 HA 0.03 0.01 0.34 -0.75 4.35 3.98 2z1bB1 LEU 324 HB2 -0.05 0.08 0.22 -0.04 1.64 1.85 2z1bB1 LEU 324 HB3 -0.02 0.11 -0.06 -0.04 1.64 1.63 2z1bB1 LEU 324 HG -0.02 -0.03 0.05 -0.04 1.64 1.59 2z1bB1 LEU 324 HD13 -0.07 -0.03 -0.23 -0.04 0.93 0.56 2z1bB1 LEU 324 HD23 -0.01 0.06 -0.03 -0.04 0.89 0.86 2z1bB1 LYS 325 H -0.03 0.12 -0.43 -0.55 8.42 7.52 2z1bB1 LYS 325 HA 0.01 0.18 0.57 -0.75 4.32 4.33 2z1bB1 LYS 325 HB2 -0.06 0.03 -0.00 -0.04 1.87 1.79 2z1bB1 LYS 325 HB3 -0.13 -0.04 -0.04 -0.04 1.79 1.53 2z1bB1 LYS 325 HG2 -0.10 -0.04 -0.07 -0.04 1.46 1.21 2z1bB1 LYS 325 HG3 -0.07 -0.01 -0.29 -0.04 1.46 1.05 2z1bB1 LYS 325 HD2 -0.01 -0.05 -0.01 -0.04 1.69 1.58 2z1bB1 LYS 325 HD3 0.00 0.07 0.09 -0.04 1.68 1.79 2z1bB1 LYS 325 HE2 -0.03 -0.04 -0.02 -0.04 2.99 2.85 2z1bB1 LYS 325 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.93 2z1bB1 TRP 326 H 0.16 0.16 -0.39 -0.55 7.97 7.36 2z1bB1 TRP 326 HA -0.02 -0.01 0.40 -0.75 4.62 4.24 2z1bB1 TRP 326 HB2 -0.02 0.06 0.20 -0.04 3.23 3.43 2z1bB1 TRP 326 HB3 -0.03 -0.04 -0.03 -0.04 3.23 3.09 2z1bB1 TRP 326 HD1 -0.03 0.00 0.06 -0.04 7.22 7.22 2z1bB1 TRP 326 HE1 -0.05 -0.08 0.01 -0.04 10.20 10.05 2z1bB1 TRP 326 HE3 -0.06 -0.04 0.12 -0.04 7.59 7.56 2z1bB1 TRP 326 HZ2 -0.10 -0.16 -0.09 -0.04 7.44 7.05 2z1bB1 TRP 326 HZ3 -0.29 -0.07 -0.05 -0.04 7.13 6.68 2z1bB1 TRP 326 HH2 -0.21 -0.10 -0.22 -0.04 7.19 6.63 2z1bB1 LEU 327 H 0.17 0.44 -0.22 -0.55 8.37 8.21 2z1bB1 LEU 327 HA 0.06 0.01 0.40 -0.75 4.35 4.07 2z1bB1 LEU 327 HB2 0.06 0.10 0.08 -0.04 1.64 1.84 2z1bB1 LEU 327 HB3 0.04 0.00 0.18 -0.04 1.64 1.82 2z1bB1 LEU 327 HG 0.03 -0.01 -0.02 -0.04 1.64 1.60 2z1bB1 LEU 327 HD13 0.12 0.00 -0.14 -0.04 0.93 0.87 2z1bB1 LEU 327 HD23 0.03 -0.00 -0.12 -0.04 0.89 0.77 2z1bB1 LYS 328 H 0.09 0.60 -0.41 -0.55 8.42 8.15 2z1bB1 LYS 328 HA 0.03 0.17 0.64 -0.75 4.32 4.42 2z1bB1 LYS 328 HB2 0.06 0.06 0.01 -0.04 1.87 1.96 2z1bB1 LYS 328 HB3 0.03 -0.08 0.04 -0.04 1.79 1.74 2z1bB1 LYS 328 HG2 0.06 -0.06 -0.71 -0.04 1.46 0.71 2z1bB1 LYS 328 HG3 0.03 -0.06 -0.05 -0.04 1.46 1.35 2z1bB1 LYS 328 HD2 0.03 0.32 -0.06 -0.04 1.69 1.94 2z1bB1 LYS 328 HD3 0.02 0.10 -0.06 -0.04 1.68 1.70 2z1bB1 LYS 328 HE2 0.02 -0.08 0.04 -0.04 2.99 2.92 2z1bB1 LYS 328 HE3 0.02 -0.02 0.03 -0.04 2.99 2.98