============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 5 0.900 29.993 11.287 13.840 -99.200 -91.000 HIS 6 0.900 30.698 18.854 11.224 -99.200 -91.000 HIS 7 0.900 31.641 11.177 8.139 -99.200 -91.000 HIS 8 0.900 36.308 17.656 9.825 -99.200 -91.000 HIS 9 0.900 40.294 16.276 2.402 -99.200 -91.000 HIS 10 0.900 32.090 14.277 3.722 -99.200 -91.000 HIS 20 0.900 18.576 11.172 -4.663 -99.200 -91.000 HIS 36 0.900 -9.754 -7.562 -10.033 -99.200 -91.000 TRP 41 1.040 -1.464 -11.909 -3.487 -99.200 -91.000 TRP6 41 1.020 -0.396 -9.928 -2.790 -99.200 -91.000 HIS 43 0.900 -5.406 -18.637 -2.790 -99.200 -91.000 PHE 46 1.000 -4.822 -12.356 8.345 -99.200 -91.000 PHE 47 1.000 -4.162 -10.586 2.014 -99.200 -91.000 PHE 55 1.000 2.608 3.765 0.629 -99.200 -91.000 HIS 63 0.900 -14.434 13.077 -0.548 -99.200 -91.000 TYR 69 0.840 -11.274 5.595 -7.751 -99.200 -91.000 TYR 84 0.840 -15.046 -7.496 1.597 -99.200 -91.000 HIS 99 0.900 -6.737 7.720 2.710 -99.200 -91.000 PHE 106 1.000 -11.265 3.427 3.201 -99.200 -91.000 PHE 110 1.000 -16.157 0.052 0.334 -99.200 -91.000 PHE 116 1.000 -2.078 5.069 -5.782 -99.200 -91.000 PHE 121 1.000 4.211 10.465 -4.681 -99.200 -91.000 TRP 124 1.040 0.560 8.968 0.743 -99.200 -91.000 TRP6 124 1.020 2.730 8.627 -0.085 -99.200 -91.000 PHE 129 1.000 5.266 19.159 4.536 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bzeA5 MET -21 HA 0.01 -0.10 0.20 -0.75 4.52 3.87 2bzeA5 MET -21 HB2 0.01 0.01 0.07 -0.04 2.15 2.19 2bzeA5 MET -21 HB3 0.01 -0.01 -0.10 -0.04 2.03 1.89 2bzeA5 MET -21 HG2 0.00 -0.01 0.01 -0.04 2.63 2.60 2bzeA5 MET -21 HG3 0.00 0.01 0.03 -0.04 2.56 2.56 2bzeA5 MET -21 HE3 0.00 -0.00 -0.04 -0.04 2.10 2.02 2bzeA5 GLY -20 H 0.01 0.10 0.02 -0.55 8.43 8.01 2bzeA5 GLY -20 HA2 0.01 -0.03 0.39 -0.51 4.01 3.88 2bzeA5 GLY -20 HA3 0.02 0.14 0.53 -0.51 4.01 4.19 2bzeA5 SER -19 H 0.02 0.71 0.16 -0.55 8.46 8.81 2bzeA5 SER -19 HA 0.03 0.06 0.65 -0.75 4.49 4.48 2bzeA5 SER -19 HB2 0.01 0.01 -0.21 -0.04 3.95 3.72 2bzeA5 SER -19 HB3 0.02 0.07 -0.08 -0.04 3.93 3.90 2bzeA5 SER -18 H 0.05 0.05 0.01 -0.55 8.46 8.02 2bzeA5 SER -18 HA 0.08 0.22 0.62 -0.75 4.49 4.65 2bzeA5 SER -18 HB2 0.12 0.13 -0.17 -0.04 3.95 3.99 2bzeA5 SER -18 HB3 0.12 -0.15 0.05 -0.04 3.93 3.91 2bzeA5 HIS -17 H 0.01 0.06 0.12 -0.55 8.41 8.04 2bzeA5 HIS -17 HA -0.17 0.01 0.41 -0.75 4.63 4.12 2bzeA5 HIS -17 HB2 -0.06 -0.06 0.00 -0.04 3.26 3.10 2bzeA5 HIS -17 HB3 -0.07 0.18 0.31 -0.04 3.20 3.58 2bzeA5 HIS -17 HD2 -0.08 -0.02 0.02 -0.04 6.97 6.85 2bzeA5 HIS -17 HE1 -0.12 -0.02 -0.06 -0.04 7.75 7.51 2bzeA5 HIS -16 H -0.54 0.12 0.11 -0.55 8.41 7.55 2bzeA5 HIS -16 HA -0.26 0.23 0.87 -0.75 4.63 4.71 2bzeA5 HIS -16 HB2 -0.02 0.06 0.06 -0.04 3.26 3.32 2bzeA5 HIS -16 HB3 -0.03 0.06 -0.14 -0.04 3.20 3.04 2bzeA5 HIS -16 HD2 0.15 0.13 -0.38 -0.04 6.97 6.83 2bzeA5 HIS -16 HE1 0.03 0.01 -0.04 -0.04 7.75 7.70 2bzeA5 HIS -15 H -0.20 0.13 0.12 -0.55 8.41 7.92 2bzeA5 HIS -15 HA -0.40 0.20 0.82 -0.75 4.63 4.49 2bzeA5 HIS -15 HB2 -1.09 -0.03 -0.00 -0.04 3.26 2.09 2bzeA5 HIS -15 HB3 -0.59 0.05 -0.02 -0.04 3.20 2.60 2bzeA5 HIS -15 HD2 -0.27 0.03 -0.05 -0.04 6.97 6.64 2bzeA5 HIS -15 HE1 -0.01 0.01 -0.03 -0.04 7.75 7.68 2bzeA5 HIS -14 H -0.28 0.31 0.10 -0.55 8.41 7.99 2bzeA5 HIS -14 HA 0.32 0.05 0.59 -0.75 4.63 4.84 2bzeA5 HIS -14 HB2 0.15 -0.01 0.00 -0.04 3.26 3.36 2bzeA5 HIS -14 HB3 0.22 0.09 -0.09 -0.04 3.20 3.38 2bzeA5 HIS -14 HD2 0.09 0.02 -0.07 -0.04 6.97 6.96 2bzeA5 HIS -14 HE1 -0.08 0.00 -0.01 -0.04 7.75 7.62 2bzeA5 HIS -13 H 0.35 0.11 0.08 -0.55 8.41 8.40 2bzeA5 HIS -13 HA 0.11 -0.05 0.40 -0.75 4.63 4.34 2bzeA5 HIS -13 HB2 0.12 -0.02 0.01 -0.04 3.26 3.33 2bzeA5 HIS -13 HB3 0.14 0.23 0.30 -0.04 3.20 3.83 2bzeA5 HIS -13 HD2 0.04 -0.04 0.02 -0.04 6.97 6.94 2bzeA5 HIS -13 HE1 0.03 0.01 0.01 -0.04 7.75 7.75 2bzeA5 HIS -12 H 0.07 -0.02 0.05 -0.55 8.41 7.97 2bzeA5 HIS -12 HA -0.16 0.21 0.35 -0.75 4.63 4.27 2bzeA5 HIS -12 HB2 -0.09 0.06 0.06 -0.04 3.26 3.25 2bzeA5 HIS -12 HB3 -0.07 0.13 -0.35 -0.04 3.20 2.86 2bzeA5 HIS -12 HD2 0.10 -0.20 -0.50 -0.04 6.97 6.32 2bzeA5 HIS -12 HE1 0.09 0.01 -0.09 -0.04 7.75 7.73 2bzeA5 SER -11 H -0.10 0.03 0.04 -0.55 8.46 7.88 2bzeA5 SER -11 HA -0.31 0.01 0.21 -0.75 4.49 3.65 2bzeA5 SER -11 HB2 -0.03 0.07 0.21 -0.04 3.95 4.16 2bzeA5 SER -11 HB3 -0.07 0.06 0.11 -0.04 3.93 4.00 2bzeA5 SER -10 H -0.19 0.34 0.25 -0.55 8.46 8.31 2bzeA5 SER -10 HA -0.05 -0.08 0.33 -0.75 4.49 3.94 2bzeA5 SER -10 HB2 -0.04 0.25 0.51 -0.04 3.95 4.63 2bzeA5 SER -10 HB3 -0.04 0.00 0.06 -0.04 3.93 3.90 2bzeA5 GLY -9 H -0.03 -0.07 0.20 -0.55 8.43 7.98 2bzeA5 GLY -9 HA2 0.05 0.05 0.31 -0.51 4.01 3.91 2bzeA5 GLY -9 HA3 0.02 0.23 0.76 -0.51 4.01 4.51 2bzeA5 LEU -8 H 0.01 -0.10 0.16 -0.55 8.37 7.90 2bzeA5 LEU -8 HA 0.06 0.12 0.65 -0.75 4.35 4.43 2bzeA5 LEU -8 HB2 0.03 0.01 0.10 -0.04 1.64 1.74 2bzeA5 LEU -8 HB3 0.03 -0.03 0.18 -0.04 1.64 1.78 2bzeA5 LEU -8 HG 0.10 -0.01 -0.36 -0.04 1.64 1.33 2bzeA5 LEU -8 HD13 0.05 0.01 -0.01 -0.04 0.93 0.93 2bzeA5 LEU -8 HD23 -0.03 0.00 -0.04 -0.04 0.89 0.78 2bzeA5 VAL -7 H 0.06 0.26 0.28 -0.55 8.24 8.28 2bzeA5 VAL -7 HA 0.04 0.21 0.79 -0.75 4.13 4.41 2bzeA5 VAL -7 HB 0.04 -0.04 0.09 -0.04 2.12 2.17 2bzeA5 VAL -7 HG13 0.01 0.00 -0.12 -0.04 0.97 0.82 2bzeA5 VAL -7 HG23 0.02 0.06 -0.06 -0.04 0.95 0.93 2bzeA5 PRO -6 HA 0.10 0.04 0.52 -0.51 4.44 4.59 2bzeA5 PRO -6 HB2 -0.27 -0.01 0.14 -0.04 2.28 2.11 2bzeA5 PRO -6 HB3 -0.19 0.05 0.07 -0.04 2.02 1.91 2bzeA5 PRO -6 HG2 -0.04 0.02 0.13 -0.04 2.03 2.10 2bzeA5 PRO -6 HG3 -0.01 0.06 0.08 -0.04 2.03 2.12 2bzeA5 PRO -6 HD2 0.01 0.09 0.16 -0.04 3.68 3.90 2bzeA5 PRO -6 HD3 0.04 0.25 0.17 -0.04 3.65 4.07 2bzeA5 ARG -5 H 0.09 0.43 0.15 -0.55 8.46 8.58 2bzeA5 ARG -5 HA -0.02 0.09 0.60 -0.75 4.34 4.26 2bzeA5 ARG -5 HB2 0.02 -0.01 0.03 -0.04 1.90 1.90 2bzeA5 ARG -5 HB3 0.01 0.14 -0.14 -0.04 1.80 1.77 2bzeA5 ARG -5 HG2 0.04 0.03 -0.33 -0.04 1.67 1.38 2bzeA5 ARG -5 HG3 0.06 -0.05 0.18 -0.04 1.67 1.82 2bzeA5 ARG -5 HD2 0.02 0.03 -0.06 -0.04 3.22 3.17 2bzeA5 ARG -5 HD3 0.03 0.03 0.01 -0.04 3.22 3.26 2bzeA5 GLY -4 H 0.02 0.25 0.01 -0.55 8.43 8.16 2bzeA5 GLY -4 HA2 0.07 0.23 0.26 -0.51 4.01 4.06 2bzeA5 GLY -4 HA3 0.06 -0.18 0.45 -0.51 4.01 3.84 2bzeA5 SER -3 H 0.14 0.77 -0.03 -0.55 8.46 8.79 2bzeA5 SER -3 HA 0.08 0.07 0.26 -0.75 4.49 4.14 2bzeA5 SER -3 HB2 0.12 0.01 0.04 -0.04 3.95 4.08 2bzeA5 SER -3 HB3 0.05 0.05 0.17 -0.04 3.93 4.15 2bzeA5 HIS -2 H 0.26 -0.06 -0.97 -0.55 8.41 7.10 2bzeA5 HIS -2 HA 0.03 0.21 0.59 -0.75 4.63 4.70 2bzeA5 HIS -2 HB2 0.03 -0.13 -0.07 -0.04 3.26 3.06 2bzeA5 HIS -2 HB3 0.02 0.08 0.06 -0.04 3.20 3.31 2bzeA5 HIS -2 HD2 0.02 -0.16 -0.22 -0.04 6.97 6.57 2bzeA5 HIS -2 HE1 0.01 0.05 -0.05 -0.04 7.75 7.71 2bzeA5 MET -1 H 0.13 0.13 -0.12 -0.55 8.47 8.06 2bzeA5 MET -1 HA 0.11 -0.04 0.39 -0.75 4.52 4.23 2bzeA5 MET -1 HB2 0.07 -0.00 -0.18 -0.04 2.15 1.99 2bzeA5 MET -1 HB3 0.08 0.17 -0.03 -0.04 2.03 2.21 2bzeA5 MET -1 HG2 0.13 0.14 -0.04 -0.04 2.63 2.81 2bzeA5 MET -1 HG3 0.10 0.12 -0.18 -0.04 2.56 2.56 2bzeA5 MET -1 HE3 0.04 0.03 -0.03 -0.04 2.10 2.10 2bzeA5 VAL 345 H 0.16 0.75 0.19 -0.55 8.24 8.79 2bzeA5 VAL 345 HA 0.12 -0.06 0.71 -0.75 4.13 4.15 2bzeA5 VAL 345 HB 0.16 -0.04 -0.06 -0.04 2.12 2.13 2bzeA5 VAL 345 HG13 0.30 0.12 0.07 -0.04 0.97 1.42 2bzeA5 VAL 345 HG23 0.23 -0.02 -0.11 -0.04 0.95 1.00 2bzeA5 SER 346 H 0.04 0.02 0.22 -0.55 8.46 8.19 2bzeA5 SER 346 HA 0.21 0.25 0.80 -0.75 4.49 5.00 2bzeA5 SER 346 HB2 0.07 0.19 -0.22 -0.04 3.95 3.95 2bzeA5 SER 346 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.84 2bzeA5 LEU 347 H -0.17 -0.01 0.15 -0.55 8.37 7.80 2bzeA5 LEU 347 HA -0.47 0.39 1.12 -0.75 4.35 4.63 2bzeA5 LEU 347 HB2 -0.11 -0.09 0.16 -0.04 1.64 1.55 2bzeA5 LEU 347 HB3 -0.14 -0.10 0.09 -0.04 1.64 1.44 2bzeA5 LEU 347 HG -0.10 -0.02 -0.12 -0.04 1.64 1.36 2bzeA5 LEU 347 HD13 -0.05 0.02 0.00 -0.04 0.93 0.86 2bzeA5 LEU 347 HD23 -0.12 0.08 -0.02 -0.04 0.89 0.79 2bzeA5 PRO 348 HA 0.04 0.12 0.34 -0.51 4.44 4.44 2bzeA5 PRO 348 HB2 0.02 0.12 -0.25 -0.04 2.28 2.13 2bzeA5 PRO 348 HB3 0.11 0.05 -0.21 -0.04 2.02 1.93 2bzeA5 PRO 348 HG2 -0.06 0.01 -0.08 -0.04 2.03 1.86 2bzeA5 PRO 348 HG3 -0.05 0.06 -0.15 -0.04 2.03 1.86 2bzeA5 PRO 348 HD2 -0.23 0.13 0.22 -0.04 3.68 3.77 2bzeA5 PRO 348 HD3 -0.65 0.34 0.14 -0.04 3.65 3.44 2bzeA5 GLU 349 H -0.10 0.09 -0.47 -0.55 8.60 7.58 2bzeA5 GLU 349 HA 0.02 0.19 0.45 -0.75 4.29 4.19 2bzeA5 GLU 349 HB2 -0.01 0.10 0.06 -0.04 2.09 2.20 2bzeA5 GLU 349 HB3 -0.03 0.00 0.05 -0.04 1.99 1.97 2bzeA5 GLU 349 HG2 -0.03 0.05 -0.01 -0.04 2.34 2.31 2bzeA5 GLU 349 HG3 -0.03 -0.13 -0.05 -0.04 2.34 2.09 2bzeA5 GLU 350 H -0.04 0.21 -0.19 -0.55 8.60 8.03 2bzeA5 GLU 350 HA 0.02 0.15 0.46 -0.75 4.29 4.17 2bzeA5 GLU 350 HB2 0.02 0.10 0.13 -0.04 2.09 2.30 2bzeA5 GLU 350 HB3 0.04 0.03 0.07 -0.04 1.99 2.09 2bzeA5 GLU 350 HG2 0.00 0.08 0.01 -0.04 2.34 2.39 2bzeA5 GLU 350 HG3 -0.03 -0.12 0.08 -0.04 2.34 2.22 2bzeA5 LEU 351 H 0.00 0.24 -0.24 -0.55 8.37 7.82 2bzeA5 LEU 351 HA -0.12 0.13 0.45 -0.75 4.35 4.06 2bzeA5 LEU 351 HB2 0.11 0.01 0.04 -0.04 1.64 1.77 2bzeA5 LEU 351 HB3 -0.22 0.05 -0.05 -0.04 1.64 1.37 2bzeA5 LEU 351 HG -0.81 -0.01 -0.07 -0.04 1.64 0.70 2bzeA5 LEU 351 HD13 -1.24 0.01 -0.05 -0.04 0.93 -0.39 2bzeA5 LEU 351 HD23 -0.63 0.01 -0.08 -0.04 0.89 0.15 2bzeA5 ASN 352 H 0.05 0.07 -0.72 -0.55 8.53 7.39 2bzeA5 ASN 352 HA 0.21 0.06 0.53 -0.75 4.76 4.81 2bzeA5 ASN 352 HB2 0.06 -0.00 0.21 -0.04 2.88 3.11 2bzeA5 ASN 352 HB3 0.06 0.02 0.01 -0.04 2.79 2.84 2bzeA5 ASN 352 HD21 0.06 -0.06 -0.11 -0.04 7.03 6.87 2bzeA5 ASN 352 HD22 0.11 0.30 0.05 -0.04 7.74 8.16 2bzeA5 ARG 353 H 0.05 0.22 -0.21 -0.55 8.46 7.97 2bzeA5 ARG 353 HA 0.05 0.14 0.66 -0.75 4.34 4.44 2bzeA5 ARG 353 HB2 0.05 -0.01 0.09 -0.04 1.90 1.98 2bzeA5 ARG 353 HB3 0.04 -0.00 0.13 -0.04 1.80 1.92 2bzeA5 ARG 353 HG2 0.05 0.16 0.26 -0.04 1.67 2.10 2bzeA5 ARG 353 HG3 0.06 0.04 -0.07 -0.04 1.67 1.66 2bzeA5 ARG 353 HD2 0.04 -0.08 0.03 -0.04 3.22 3.17 2bzeA5 ARG 353 HD3 0.04 -0.00 -0.02 -0.04 3.22 3.20 2bzeA5 VAL 354 H 0.08 0.25 -0.25 -0.55 8.24 7.77 2bzeA5 VAL 354 HA 0.11 0.15 0.59 -0.75 4.13 4.23 2bzeA5 VAL 354 HB 0.21 -0.05 0.19 -0.04 2.12 2.42 2bzeA5 VAL 354 HG13 0.12 -0.03 0.07 -0.04 0.97 1.09 2bzeA5 VAL 354 HG23 0.14 0.04 0.03 -0.04 0.95 1.12 2bzeA5 ARG 355 H 0.12 -0.05 -0.67 -0.55 8.46 7.30 2bzeA5 ARG 355 HA 0.22 0.08 0.46 -0.75 4.34 4.35 2bzeA5 ARG 355 HB2 0.37 0.05 0.10 -0.04 1.90 2.38 2bzeA5 ARG 355 HB3 0.11 0.27 0.13 -0.04 1.80 2.27 2bzeA5 ARG 355 HG2 -0.02 0.01 -0.60 -0.04 1.67 1.01 2bzeA5 ARG 355 HG3 0.02 -0.10 -0.16 -0.04 1.67 1.39 2bzeA5 ARG 355 HD2 -0.26 0.20 -0.08 -0.04 3.22 3.04 2bzeA5 ARG 355 HD3 -0.12 -0.23 -0.02 -0.04 3.22 2.81 2bzeA5 LEU 356 H 0.08 0.67 0.51 -0.55 8.37 9.08 2bzeA5 LEU 356 HA -0.08 0.16 0.97 -0.75 4.35 4.64 2bzeA5 LEU 356 HB2 -0.02 -0.03 0.08 -0.04 1.64 1.62 2bzeA5 LEU 356 HB3 -0.19 -0.06 0.02 -0.04 1.64 1.37 2bzeA5 LEU 356 HG 0.07 0.20 -0.13 -0.04 1.64 1.73 2bzeA5 LEU 356 HD13 0.10 -0.01 -0.10 -0.04 0.93 0.88 2bzeA5 LEU 356 HD23 -0.01 0.02 -0.09 -0.04 0.89 0.77 2bzeA5 SER 357 H -0.17 0.15 0.17 -0.55 8.46 8.07 2bzeA5 SER 357 HA -0.12 0.34 0.97 -0.75 4.49 4.93 2bzeA5 SER 357 HB2 -0.10 -0.08 0.11 -0.04 3.95 3.85 2bzeA5 SER 357 HB3 -0.08 -0.03 0.29 -0.04 3.93 4.07 2bzeA5 ARG 358 H -0.14 0.81 0.18 -0.55 8.46 8.76 2bzeA5 ARG 358 HA -0.15 0.02 0.37 -0.75 4.34 3.83 2bzeA5 ARG 358 HB2 -0.22 -0.03 0.11 -0.04 1.90 1.73 2bzeA5 ARG 358 HB3 -0.15 0.16 0.17 -0.04 1.80 1.94 2bzeA5 ARG 358 HG2 -0.22 0.09 -0.20 -0.04 1.67 1.30 2bzeA5 ARG 358 HG3 -0.68 -0.16 -0.02 -0.04 1.67 0.76 2bzeA5 ARG 358 HD2 -0.20 0.18 0.07 -0.04 3.22 3.23 2bzeA5 ARG 358 HD3 -0.27 -0.07 -0.01 -0.04 3.22 2.84 2bzeA5 HIS 359 H -0.15 0.15 -0.23 -0.55 8.41 7.63 2bzeA5 HIS 359 HA -0.11 0.09 0.32 -0.75 4.63 4.18 2bzeA5 HIS 359 HB2 -0.12 0.01 0.05 -0.04 3.26 3.16 2bzeA5 HIS 359 HB3 -0.10 0.06 0.03 -0.04 3.20 3.15 2bzeA5 HIS 359 HD2 -0.08 0.00 0.04 -0.04 6.97 6.89 2bzeA5 HIS 359 HE1 -0.04 0.01 0.00 -0.04 7.75 7.69 2bzeA5 LYS 360 H -0.24 0.26 -0.37 -0.55 8.42 7.51 2bzeA5 LYS 360 HA -0.53 0.14 0.56 -0.75 4.32 3.74 2bzeA5 LYS 360 HB2 -0.68 0.06 0.14 -0.04 1.87 1.35 2bzeA5 LYS 360 HB3 -0.92 0.06 0.07 -0.04 1.79 0.96 2bzeA5 LYS 360 HG2 -0.21 0.02 -0.02 -0.04 1.46 1.20 2bzeA5 LYS 360 HG3 -0.22 -0.11 0.12 -0.04 1.46 1.21 2bzeA5 LYS 360 HD2 -0.11 0.04 0.06 -0.04 1.69 1.63 2bzeA5 LYS 360 HD3 -0.20 0.02 0.14 -0.04 1.68 1.61 2bzeA5 LYS 360 HE2 -0.12 0.01 0.01 -0.04 2.99 2.85 2bzeA5 LYS 360 HE3 -0.08 -0.03 0.00 -0.04 2.99 2.84 2bzeA5 LEU 361 H -0.44 0.36 -0.09 -0.55 8.37 7.65 2bzeA5 LEU 361 HA -0.64 0.05 0.30 -0.75 4.35 3.31 2bzeA5 LEU 361 HB2 -0.14 0.12 0.13 -0.04 1.64 1.71 2bzeA5 LEU 361 HB3 -0.11 -0.04 -0.03 -0.04 1.64 1.42 2bzeA5 LEU 361 HG -0.27 0.17 -0.08 -0.04 1.64 1.42 2bzeA5 LEU 361 HD13 -0.02 -0.01 -0.13 -0.04 0.93 0.72 2bzeA5 LEU 361 HD23 -0.29 -0.00 -0.13 -0.04 0.89 0.43 2bzeA5 GLU 362 H -0.16 0.67 -0.03 -0.55 8.60 8.53 2bzeA5 GLU 362 HA 0.04 0.02 0.37 -0.75 4.29 3.96 2bzeA5 GLU 362 HB2 -0.08 0.08 0.10 -0.04 2.09 2.15 2bzeA5 GLU 362 HB3 -0.03 0.07 0.14 -0.04 1.99 2.13 2bzeA5 GLU 362 HG2 0.04 0.09 -0.19 -0.04 2.34 2.24 2bzeA5 GLU 362 HG3 0.02 0.02 0.04 -0.04 2.34 2.38 2bzeA5 ARG 363 H -0.14 0.38 -0.40 -0.55 8.46 7.74 2bzeA5 ARG 363 HA 0.09 0.10 0.34 -0.75 4.34 4.12 2bzeA5 ARG 363 HB2 0.09 -0.05 0.10 -0.04 1.90 2.01 2bzeA5 ARG 363 HB3 -0.01 -0.02 0.11 -0.04 1.80 1.84 2bzeA5 ARG 363 HG2 -0.15 -0.08 0.09 -0.04 1.67 1.49 2bzeA5 ARG 363 HG3 -0.40 0.30 0.12 -0.04 1.67 1.64 2bzeA5 ARG 363 HD2 0.24 -0.05 -0.01 -0.04 3.22 3.35 2bzeA5 ARG 363 HD3 0.40 0.02 -0.17 -0.04 3.22 3.42 2bzeA5 TRP 364 H 0.03 0.26 -0.53 -0.55 7.97 7.18 2bzeA5 TRP 364 HA 0.11 0.13 0.78 -0.75 4.62 4.89 2bzeA5 TRP 364 HB2 -0.31 0.06 0.08 -0.04 3.23 3.01 2bzeA5 TRP 364 HB3 0.12 -0.12 0.10 -0.04 3.23 3.28 2bzeA5 TRP 364 HD1 0.04 0.06 -0.31 -0.04 7.22 6.97 2bzeA5 TRP 364 HE1 -0.00 -0.08 -0.13 -0.04 10.20 9.95 2bzeA5 TRP 364 HE3 -0.69 -0.06 -0.12 -0.04 7.59 6.69 2bzeA5 TRP 364 HZ2 -0.02 0.06 -0.01 -0.04 7.44 7.43 2bzeA5 TRP 364 HZ3 -0.14 -0.01 -0.16 -0.04 7.13 6.77 2bzeA5 TRP 364 HH2 -0.04 0.01 -0.06 -0.04 7.19 7.05 2bzeA5 CYS 365 H 0.28 0.26 -0.48 -0.55 8.50 8.02 2bzeA5 CYS 365 HA 0.36 0.02 0.50 -0.75 4.58 4.71 2bzeA5 CYS 365 HB2 0.29 0.05 0.05 -0.04 2.97 3.32 2bzeA5 CYS 365 HB3 0.16 0.15 0.26 -0.04 2.97 3.49 2bzeA5 HIS 366 H 0.10 0.37 0.42 -0.55 8.41 8.76 2bzeA5 HIS 366 HA 0.00 -0.04 0.28 -0.75 4.63 4.12 2bzeA5 HIS 366 HB2 0.02 -0.08 0.13 -0.04 3.26 3.30 2bzeA5 HIS 366 HB3 0.05 0.27 0.20 -0.04 3.20 3.67 2bzeA5 HIS 366 HD2 0.03 -0.07 -0.12 -0.04 6.97 6.77 2bzeA5 HIS 366 HE1 0.13 0.09 0.04 -0.04 7.75 7.96 2bzeA5 MET 367 H -0.24 0.39 0.19 -0.55 8.47 8.26 2bzeA5 MET 367 HA -0.31 0.04 0.55 -0.75 4.52 4.04 2bzeA5 MET 367 HB2 0.01 0.25 0.28 -0.04 2.15 2.65 2bzeA5 MET 367 HB3 -0.12 -0.06 0.17 -0.04 2.03 1.98 2bzeA5 MET 367 HG2 -0.78 -0.01 0.07 -0.04 2.63 1.87 2bzeA5 MET 367 HG3 -0.11 0.01 0.13 -0.04 2.56 2.54 2bzeA5 MET 367 HE3 0.06 0.01 0.02 -0.04 2.10 2.15 2bzeA5 PRO 368 HA -0.14 0.11 0.46 -0.51 4.44 4.36 2bzeA5 PRO 368 HB2 -0.03 0.03 -0.01 -0.04 2.28 2.23 2bzeA5 PRO 368 HB3 -0.04 0.01 0.16 -0.04 2.02 2.11 2bzeA5 PRO 368 HG2 -0.05 0.04 0.07 -0.04 2.03 2.04 2bzeA5 PRO 368 HG3 -0.06 0.07 0.09 -0.04 2.03 2.09 2bzeA5 PRO 368 HD2 -0.09 0.10 0.14 -0.04 3.68 3.78 2bzeA5 PRO 368 HD3 -0.12 0.14 0.23 -0.04 3.65 3.86 2bzeA5 PHE 369 H 0.03 0.14 0.12 -0.55 8.34 8.07 2bzeA5 PHE 369 HA -0.29 0.13 0.54 -0.75 4.62 4.25 2bzeA5 PHE 369 HB2 -0.09 0.05 0.20 -0.04 3.15 3.27 2bzeA5 PHE 369 HB3 -0.09 -0.08 0.12 -0.04 3.06 2.97 2bzeA5 PHE 369 HD2 -0.20 -0.14 0.04 -0.04 7.28 6.94 2bzeA5 PHE 369 HE2 -0.14 0.01 -0.04 -0.04 7.38 7.17 2bzeA5 PHE 369 HZ -0.09 0.03 -0.10 -0.04 7.32 7.13 2bzeA5 PHE 370 H -0.36 0.41 0.26 -0.55 8.34 8.10 2bzeA5 PHE 370 HA 0.00 0.14 0.57 -0.75 4.62 4.57 2bzeA5 PHE 370 HB2 0.08 -0.04 0.08 -0.04 3.15 3.23 2bzeA5 PHE 370 HB3 -0.02 0.15 0.04 -0.04 3.06 3.19 2bzeA5 PHE 370 HD2 0.22 0.05 -0.36 -0.04 7.28 7.16 2bzeA5 PHE 370 HE2 0.18 0.02 -0.24 -0.04 7.38 7.30 2bzeA5 PHE 370 HZ 0.14 -0.03 -0.13 -0.04 7.32 7.25 2bzeA5 ALA 371 H 0.30 0.09 -0.51 -0.55 8.40 7.74 2bzeA5 ALA 371 HA 0.31 0.09 0.18 -0.75 4.34 4.16 2bzeA5 ALA 371 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.35 2bzeA5 LYS 372 H 0.10 0.17 -0.48 -0.55 8.42 7.66 2bzeA5 LYS 372 HA 0.02 0.10 0.47 -0.75 4.32 4.16 2bzeA5 LYS 372 HB2 0.01 -0.01 0.07 -0.04 1.87 1.89 2bzeA5 LYS 372 HB3 0.03 0.01 0.10 -0.04 1.79 1.89 2bzeA5 LYS 372 HG2 0.00 0.02 -0.01 -0.04 1.46 1.43 2bzeA5 LYS 372 HG3 -0.00 -0.01 -0.01 -0.04 1.46 1.41 2bzeA5 LYS 372 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.56 2bzeA5 LYS 372 HD3 0.01 0.08 -0.56 -0.04 1.68 1.17 2bzeA5 LYS 372 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2bzeA5 LYS 372 HE3 -0.01 0.01 -0.06 -0.04 2.99 2.88 2bzeA5 THR 373 H 0.08 0.07 -0.15 -0.55 8.28 7.73 2bzeA5 THR 373 HA 0.01 0.06 0.24 -0.75 4.39 3.94 2bzeA5 THR 373 HB 0.01 0.12 0.10 -0.04 4.32 4.50 2bzeA5 THR 373 HG23 -0.19 -0.01 -0.08 -0.04 1.22 0.89 2bzeA5 VAL 374 H 0.19 0.39 -0.28 -0.55 8.24 7.99 2bzeA5 VAL 374 HA 0.16 0.12 0.46 -0.75 4.13 4.12 2bzeA5 VAL 374 HB 0.16 -0.04 -0.08 -0.04 2.12 2.11 2bzeA5 VAL 374 HG13 0.29 0.02 -0.15 -0.04 0.97 1.09 2bzeA5 VAL 374 HG23 0.31 0.02 -0.20 -0.04 0.95 1.04 2bzeA5 THR 375 H 0.08 0.25 -0.45 -0.55 8.28 7.60 2bzeA5 THR 375 HA -0.00 0.14 0.49 -0.75 4.39 4.26 2bzeA5 THR 375 HB 0.01 0.17 0.26 -0.04 4.32 4.72 2bzeA5 THR 375 HG23 -0.01 -0.01 -0.00 -0.04 1.22 1.15 2bzeA5 GLY 376 H -0.11 0.58 0.41 -0.55 8.43 8.77 2bzeA5 GLY 376 HA2 -0.04 0.15 0.81 -0.51 4.01 4.43 2bzeA5 GLY 376 HA3 -0.12 -0.06 0.41 -0.51 4.01 3.73 2bzeA5 CYS 377 H -0.06 0.41 -0.35 -0.55 8.50 7.95 2bzeA5 CYS 377 HA 0.03 0.02 0.70 -0.75 4.58 4.57 2bzeA5 CYS 377 HB2 0.05 0.06 0.11 -0.04 2.97 3.15 2bzeA5 CYS 377 HB3 0.09 0.20 0.22 -0.04 2.97 3.44 2bzeA5 PHE 378 H 0.19 0.58 0.27 -0.55 8.34 8.83 2bzeA5 PHE 378 HA -0.05 0.18 1.22 -0.75 4.62 5.21 2bzeA5 PHE 378 HB2 -0.16 0.01 -0.05 -0.04 3.15 2.91 2bzeA5 PHE 378 HB3 -0.27 -0.03 0.03 -0.04 3.06 2.74 2bzeA5 PHE 378 HD2 -0.30 -0.04 -0.20 -0.04 7.28 6.70 2bzeA5 PHE 378 HE2 0.07 -0.01 -0.02 -0.04 7.38 7.38 2bzeA5 PHE 378 HZ 0.26 -0.01 0.01 -0.04 7.32 7.54 2bzeA5 VAL 379 H 0.15 0.73 0.41 -0.55 8.24 8.98 2bzeA5 VAL 379 HA 0.09 0.18 1.19 -0.75 4.13 4.83 2bzeA5 VAL 379 HB 0.04 0.01 -0.21 -0.04 2.12 1.92 2bzeA5 VAL 379 HG13 0.05 0.03 -0.17 -0.04 0.97 0.83 2bzeA5 VAL 379 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 2bzeA5 ARG 380 H -0.03 0.54 0.21 -0.55 8.46 8.62 2bzeA5 ARG 380 HA -0.15 0.17 0.82 -0.75 4.34 4.44 2bzeA5 ARG 380 HB2 -0.43 0.05 0.04 -0.04 1.90 1.51 2bzeA5 ARG 380 HB3 -0.28 -0.12 0.12 -0.04 1.80 1.48 2bzeA5 ARG 380 HG2 -2.32 -0.10 -0.21 -0.04 1.67 -1.00 2bzeA5 ARG 380 HG3 -0.67 0.32 -0.25 -0.04 1.67 1.02 2bzeA5 ARG 380 HD2 -0.34 -0.12 -0.22 -0.04 3.22 2.50 2bzeA5 ARG 380 HD3 -0.39 0.12 -0.13 -0.04 3.22 2.77 2bzeA5 ILE 381 H 0.10 0.54 0.22 -0.55 8.25 8.57 2bzeA5 ILE 381 HA -0.02 0.12 0.95 -0.75 4.18 4.47 2bzeA5 ILE 381 HB -0.07 -0.03 -0.23 -0.04 1.89 1.52 2bzeA5 ILE 381 HG12 -1.06 -0.04 -0.20 -0.04 1.49 0.15 2bzeA5 ILE 381 HG13 -0.55 0.13 -0.27 -0.04 1.21 0.48 2bzeA5 ILE 381 HG23 0.01 0.00 -0.25 -0.04 0.93 0.66 2bzeA5 ILE 381 HD13 -0.11 0.02 -0.24 -0.04 0.88 0.51 2bzeA5 GLY 382 H -0.06 0.56 0.26 -0.55 8.43 8.64 2bzeA5 GLY 382 HA2 -0.50 0.01 0.28 -0.51 4.01 3.29 2bzeA5 GLY 382 HA3 -0.27 0.18 1.13 -0.51 4.01 4.55 2bzeA5 ILE 383 H -0.27 0.85 0.21 -0.55 8.25 8.50 2bzeA5 ILE 383 HA -0.20 0.15 0.98 -0.75 4.18 4.36 2bzeA5 ILE 383 HB 0.05 -0.00 0.03 -0.04 1.89 1.92 2bzeA5 ILE 383 HG12 -0.10 0.08 -0.00 -0.04 1.49 1.43 2bzeA5 ILE 383 HG13 -0.05 -0.02 0.12 -0.04 1.21 1.21 2bzeA5 ILE 383 HG23 -0.25 -0.01 -0.26 -0.04 0.93 0.37 2bzeA5 ILE 383 HD13 -0.09 -0.01 -0.08 -0.04 0.88 0.67 2bzeA5 GLY 384 H -0.21 0.20 -0.09 -0.55 8.43 7.79 2bzeA5 GLY 384 HA2 -0.21 0.07 0.43 -0.51 4.01 3.79 2bzeA5 GLY 384 HA3 -0.16 0.04 0.30 -0.51 4.01 3.69 2bzeA5 ASN 385 H -0.25 0.26 0.20 -0.55 8.53 8.18 2bzeA5 ASN 385 HA -0.26 0.01 0.86 -0.75 4.76 4.62 2bzeA5 ASN 385 HB2 -0.08 0.24 -0.18 -0.04 2.88 2.82 2bzeA5 ASN 385 HB3 -0.11 -0.04 -0.27 -0.04 2.79 2.33 2bzeA5 ASN 385 HD21 -0.03 0.16 -0.18 -0.04 7.03 6.94 2bzeA5 ASN 385 HD22 -0.02 -0.04 -0.06 -0.04 7.74 7.58 2bzeA5 HIS 386 H -0.12 0.20 0.13 -0.55 8.41 8.07 2bzeA5 HIS 386 HA -0.02 0.21 0.82 -0.75 4.63 4.89 2bzeA5 HIS 386 HB2 -0.02 -0.02 0.04 -0.04 3.26 3.23 2bzeA5 HIS 386 HB3 -0.01 0.01 0.19 -0.04 3.20 3.34 2bzeA5 HIS 386 HD2 -0.02 0.05 -0.01 -0.04 6.97 6.95 2bzeA5 HIS 386 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.62 2bzeA5 ASN 387 H -0.00 0.30 0.01 -0.55 8.53 8.29 2bzeA5 ASN 387 HA 0.03 0.16 0.59 -0.75 4.76 4.79 2bzeA5 ASN 387 HB2 0.05 0.10 -0.29 -0.04 2.88 2.70 2bzeA5 ASN 387 HB3 0.02 0.10 -0.03 -0.04 2.79 2.84 2bzeA5 ASN 387 HD21 0.03 0.12 0.09 -0.04 7.03 7.22 2bzeA5 ASN 387 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 2bzeA5 SER 388 H 0.02 0.15 0.13 -0.55 8.46 8.21 2bzeA5 SER 388 HA 0.00 0.11 0.34 -0.75 4.49 4.20 2bzeA5 SER 388 HB2 0.01 0.03 0.07 -0.04 3.95 4.02 2bzeA5 SER 388 HB3 0.01 0.02 0.10 -0.04 3.93 4.02 2bzeA5 LYS 389 H 0.01 0.01 -0.38 -0.55 8.42 7.51 2bzeA5 LYS 389 HA 0.01 0.26 0.88 -0.75 4.32 4.72 2bzeA5 LYS 389 HB2 0.05 0.05 0.09 -0.04 1.87 2.03 2bzeA5 LYS 389 HB3 0.03 -0.03 -0.10 -0.04 1.79 1.65 2bzeA5 LYS 389 HG2 0.06 0.19 -0.20 -0.04 1.46 1.47 2bzeA5 LYS 389 HG3 0.06 -0.02 -0.04 -0.04 1.46 1.42 2bzeA5 LYS 389 HD2 0.03 -0.02 -0.04 -0.04 1.69 1.62 2bzeA5 LYS 389 HD3 0.03 -0.12 -0.01 -0.04 1.68 1.54 2bzeA5 LYS 389 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2bzeA5 LYS 389 HE3 0.04 -0.03 -0.01 -0.04 2.99 2.94 2bzeA5 PRO 390 HA -0.18 0.14 0.48 -0.51 4.44 4.37 2bzeA5 PRO 390 HB2 -0.32 -0.05 -0.05 -0.04 2.28 1.82 2bzeA5 PRO 390 HB3 -0.31 0.08 0.00 -0.04 2.02 1.75 2bzeA5 PRO 390 HG2 0.03 0.02 0.04 -0.04 2.03 2.08 2bzeA5 PRO 390 HG3 -0.05 0.05 0.01 -0.04 2.03 2.00 2bzeA5 PRO 390 HD2 0.07 0.06 0.18 -0.04 3.68 3.95 2bzeA5 PRO 390 HD3 0.00 0.18 0.16 -0.04 3.65 3.95 2bzeA5 VAL 391 H -0.31 0.74 0.24 -0.55 8.24 8.36 2bzeA5 VAL 391 HA -0.02 0.11 0.78 -0.75 4.13 4.25 2bzeA5 VAL 391 HB -0.21 0.12 0.02 -0.04 2.12 2.00 2bzeA5 VAL 391 HG13 0.09 -0.00 -0.18 -0.04 0.97 0.83 2bzeA5 VAL 391 HG23 -0.02 -0.01 -0.01 -0.04 0.95 0.87 2bzeA5 TYR 392 H 0.18 0.19 0.18 -0.55 8.29 8.28 2bzeA5 TYR 392 HA -0.03 0.20 1.13 -0.75 4.56 5.11 2bzeA5 TYR 392 HB2 -0.01 -0.07 0.07 -0.04 3.06 3.00 2bzeA5 TYR 392 HB3 -0.05 0.07 -0.07 -0.04 2.98 2.89 2bzeA5 TYR 392 HD2 -0.05 0.05 -0.24 -0.04 7.15 6.86 2bzeA5 TYR 392 HE2 -0.04 0.03 -0.09 -0.04 6.85 6.71 2bzeA5 ARG 393 H 0.15 0.75 0.34 -0.55 8.46 9.14 2bzeA5 ARG 393 HA 0.21 0.11 0.88 -0.75 4.34 4.79 2bzeA5 ARG 393 HB2 0.11 0.02 -0.10 -0.04 1.90 1.88 2bzeA5 ARG 393 HB3 0.16 -0.01 0.10 -0.04 1.80 2.01 2bzeA5 ARG 393 HG2 0.03 -0.06 -0.57 -0.04 1.67 1.03 2bzeA5 ARG 393 HG3 -0.11 0.03 -0.14 -0.04 1.67 1.42 2bzeA5 ARG 393 HD2 0.04 0.00 -0.09 -0.04 3.22 3.13 2bzeA5 ARG 393 HD3 0.08 -0.03 -0.02 -0.04 3.22 3.21 2bzeA5 VAL 394 H 0.21 0.16 0.16 -0.55 8.24 8.22 2bzeA5 VAL 394 HA 0.24 0.23 0.88 -0.75 4.13 4.72 2bzeA5 VAL 394 HB -0.45 -0.02 0.08 -0.04 2.12 1.70 2bzeA5 VAL 394 HG13 -1.33 0.01 -0.10 -0.04 0.97 -0.49 2bzeA5 VAL 394 HG23 -0.61 0.01 -0.14 -0.04 0.95 0.17 2bzeA5 ALA 395 H 0.11 0.48 0.29 -0.55 8.40 8.73 2bzeA5 ALA 395 HA 0.03 0.26 0.62 -0.75 4.34 4.50 2bzeA5 ALA 395 HB3 -0.14 -0.02 -0.21 -0.04 1.41 0.99 2bzeA5 GLU 396 H 0.07 0.79 0.32 -0.55 8.60 9.24 2bzeA5 GLU 396 HA -0.49 0.14 0.82 -0.75 4.29 4.01 2bzeA5 GLU 396 HB2 0.03 -0.04 0.11 -0.04 2.09 2.14 2bzeA5 GLU 396 HB3 0.00 -0.01 0.16 -0.04 1.99 2.10 2bzeA5 GLU 396 HG2 -0.26 0.10 -0.24 -0.04 2.34 1.89 2bzeA5 GLU 396 HG3 -0.93 0.09 -0.04 -0.04 2.34 1.42 2bzeA5 ILE 397 H -0.27 0.81 0.36 -0.55 8.25 8.60 2bzeA5 ILE 397 HA -0.01 0.09 0.68 -0.75 4.18 4.19 2bzeA5 ILE 397 HB -0.04 0.32 0.10 -0.04 1.89 2.24 2bzeA5 ILE 397 HG12 0.06 -0.06 -0.20 -0.04 1.49 1.25 2bzeA5 ILE 397 HG13 0.00 -0.04 -0.23 -0.04 1.21 0.91 2bzeA5 ILE 397 HG23 0.08 -0.07 -0.40 -0.04 0.93 0.49 2bzeA5 ILE 397 HD13 0.05 -0.01 -0.22 -0.04 0.88 0.67 2bzeA5 THR 398 H 0.01 0.75 0.16 -0.55 8.28 8.64 2bzeA5 THR 398 HA -0.02 0.11 1.00 -0.75 4.39 4.73 2bzeA5 THR 398 HB -0.01 -0.05 0.10 -0.04 4.32 4.32 2bzeA5 THR 398 HG23 -0.02 0.02 -0.19 -0.04 1.22 0.99 2bzeA5 GLY 399 H 0.02 0.17 -0.14 -0.55 8.43 7.93 2bzeA5 GLY 399 HA2 -0.02 0.06 0.12 -0.51 4.01 3.66 2bzeA5 GLY 399 HA3 0.02 0.11 0.32 -0.51 4.01 3.96 2bzeA5 VAL 400 H -0.07 0.17 0.17 -0.55 8.24 7.96 2bzeA5 VAL 400 HA 0.11 0.24 1.16 -0.75 4.13 4.88 2bzeA5 VAL 400 HB 0.06 -0.11 0.11 -0.04 2.12 2.14 2bzeA5 VAL 400 HG13 0.26 0.04 -0.15 -0.04 0.97 1.08 2bzeA5 VAL 400 HG23 0.31 -0.02 -0.26 -0.04 0.95 0.94 2bzeA5 VAL 401 H 0.08 0.76 0.35 -0.55 8.24 8.89 2bzeA5 VAL 401 HA 0.00 0.14 0.79 -0.75 4.13 4.31 2bzeA5 VAL 401 HB 0.02 0.04 0.05 -0.04 2.12 2.18 2bzeA5 VAL 401 HG13 0.00 0.01 -0.17 -0.04 0.97 0.77 2bzeA5 VAL 401 HG23 0.05 -0.00 -0.36 -0.04 0.95 0.60 2bzeA5 GLU 402 H 0.04 0.15 0.18 -0.55 8.60 8.42 2bzeA5 GLU 402 HA 0.08 0.14 1.19 -0.75 4.29 4.95 2bzeA5 GLU 402 HB2 0.05 0.19 0.19 -0.04 2.09 2.47 2bzeA5 GLU 402 HB3 0.06 -0.05 0.08 -0.04 1.99 2.05 2bzeA5 GLU 402 HG2 0.03 -0.07 0.11 -0.04 2.34 2.36 2bzeA5 GLU 402 HG3 0.03 0.02 -0.12 -0.04 2.34 2.23 2bzeA5 THR 403 H 0.08 0.62 -0.04 -0.55 8.28 8.39 2bzeA5 THR 403 HA 0.06 0.24 0.85 -0.75 4.39 4.78 2bzeA5 THR 403 HB 0.11 -0.07 0.05 -0.04 4.32 4.37 2bzeA5 THR 403 HG23 0.14 -0.00 -0.35 -0.04 1.22 0.97 2bzeA5 ALA 404 H 0.06 0.15 0.09 -0.55 8.40 8.15 2bzeA5 ALA 404 HA 0.03 0.23 0.67 -0.75 4.34 4.52 2bzeA5 ALA 404 HB3 0.03 0.02 0.08 -0.04 1.41 1.49 2bzeA5 LYS 405 H 0.08 0.05 -0.37 -0.55 8.42 7.62 2bzeA5 LYS 405 HA 0.05 0.19 0.89 -0.75 4.32 4.69 2bzeA5 LYS 405 HB2 0.07 -0.05 -0.29 -0.04 1.87 1.55 2bzeA5 LYS 405 HB3 0.11 -0.04 -0.03 -0.04 1.79 1.79 2bzeA5 LYS 405 HG2 0.05 0.06 0.03 -0.04 1.46 1.55 2bzeA5 LYS 405 HG3 0.06 -0.03 -0.06 -0.04 1.46 1.39 2bzeA5 LYS 405 HD2 0.06 0.16 -0.14 -0.04 1.69 1.73 2bzeA5 LYS 405 HD3 0.05 -0.02 -0.02 -0.04 1.68 1.65 2bzeA5 LYS 405 HE2 0.07 -0.04 -0.09 -0.04 2.99 2.89 2bzeA5 LYS 405 HE3 0.14 -0.11 -0.34 -0.04 2.99 2.64 2bzeA5 VAL 406 H 0.02 0.18 0.06 -0.55 8.24 7.95 2bzeA5 VAL 406 HA -0.09 0.09 0.37 -0.75 4.13 3.75 2bzeA5 VAL 406 HB -0.02 0.01 0.02 -0.04 2.12 2.09 2bzeA5 VAL 406 HG13 -0.10 0.00 -0.40 -0.04 0.97 0.44 2bzeA5 VAL 406 HG23 -0.03 -0.02 -0.08 -0.04 0.95 0.78 2bzeA5 TYR 407 H -0.47 0.56 0.29 -0.55 8.29 8.13 2bzeA5 TYR 407 HA -0.01 0.28 1.06 -0.75 4.56 5.12 2bzeA5 TYR 407 HB2 -0.06 -0.05 0.06 -0.04 3.06 2.97 2bzeA5 TYR 407 HB3 -0.03 0.04 -0.04 -0.04 2.98 2.92 2bzeA5 TYR 407 HD2 -0.02 0.10 -0.14 -0.04 7.15 7.04 2bzeA5 TYR 407 HE2 0.02 0.02 0.02 -0.04 6.85 6.87 2bzeA5 GLN 408 H 0.16 0.15 0.11 -0.55 8.47 8.35 2bzeA5 GLN 408 HA 0.02 0.25 0.88 -0.75 4.36 4.76 2bzeA5 GLN 408 HB2 0.03 -0.01 0.05 -0.04 2.15 2.17 2bzeA5 GLN 408 HB3 0.03 -0.02 0.21 -0.04 2.02 2.20 2bzeA5 GLN 408 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 2bzeA5 GLN 408 HG3 0.01 -0.03 0.00 -0.04 2.39 2.33 2bzeA5 GLN 408 HE21 0.01 0.10 0.01 -0.04 6.97 7.05 2bzeA5 GLN 408 HE22 0.01 -0.09 -0.20 -0.04 7.69 7.37 2bzeA5 LEU 409 H 0.04 0.43 0.24 -0.55 8.37 8.54 2bzeA5 LEU 409 HA 0.05 0.13 0.75 -0.75 4.35 4.53 2bzeA5 LEU 409 HB2 0.30 -0.10 -0.09 -0.04 1.64 1.70 2bzeA5 LEU 409 HB3 0.07 0.12 0.01 -0.04 1.64 1.80 2bzeA5 LEU 409 HG 0.02 -0.01 0.10 -0.04 1.64 1.71 2bzeA5 LEU 409 HD13 -0.03 -0.02 -0.07 -0.04 0.93 0.77 2bzeA5 LEU 409 HD23 0.11 0.00 -0.03 -0.04 0.89 0.93 2bzeA5 GLY 410 H 0.01 0.07 0.10 -0.55 8.43 8.06 2bzeA5 GLY 410 HA2 0.05 0.02 0.25 -0.51 4.01 3.82 2bzeA5 GLY 410 HA3 0.03 0.02 0.44 -0.51 4.01 3.99 2bzeA5 GLY 411 H 0.01 0.04 0.15 -0.55 8.43 8.08 2bzeA5 GLY 411 HA2 0.00 -0.05 0.42 -0.51 4.01 3.88 2bzeA5 GLY 411 HA3 0.01 0.17 0.09 -0.51 4.01 3.77 2bzeA5 THR 412 H 0.01 0.43 -0.19 -0.55 8.28 7.98 2bzeA5 THR 412 HA 0.00 0.11 0.56 -0.75 4.39 4.30 2bzeA5 THR 412 HB 0.04 0.17 0.02 -0.04 4.32 4.51 2bzeA5 THR 412 HG23 0.02 -0.03 -0.08 -0.04 1.22 1.09 2bzeA5 ARG 413 H -0.04 0.23 0.05 -0.55 8.46 8.16 2bzeA5 ARG 413 HA -0.11 0.31 0.98 -0.75 4.34 4.77 2bzeA5 ARG 413 HB2 -0.04 -0.02 0.11 -0.04 1.90 1.90 2bzeA5 ARG 413 HB3 -0.06 -0.04 -0.02 -0.04 1.80 1.64 2bzeA5 ARG 413 HG2 -0.02 -0.04 -0.07 -0.04 1.67 1.50 2bzeA5 ARG 413 HG3 -0.03 0.11 0.03 -0.04 1.67 1.74 2bzeA5 ARG 413 HD2 -0.01 -0.01 -0.15 -0.04 3.22 3.00 2bzeA5 ARG 413 HD3 -0.02 0.02 -0.83 -0.04 3.22 2.35 2bzeA5 THR 414 H -0.35 0.38 0.17 -0.55 8.28 7.92 2bzeA5 THR 414 HA -0.15 0.25 1.07 -0.75 4.39 4.81 2bzeA5 THR 414 HB -0.12 0.09 -0.27 -0.04 4.32 3.99 2bzeA5 THR 414 HG23 -0.28 -0.00 -0.01 -0.04 1.22 0.88 2bzeA5 ASN 415 H -0.10 0.26 0.05 -0.55 8.53 8.20 2bzeA5 ASN 415 HA -0.05 0.29 0.89 -0.75 4.76 5.14 2bzeA5 ASN 415 HB2 0.03 -0.00 -0.30 -0.04 2.88 2.57 2bzeA5 ASN 415 HB3 -0.01 -0.06 -0.30 -0.04 2.79 2.38 2bzeA5 ASN 415 HD21 0.03 0.49 0.17 -0.04 7.03 7.67 2bzeA5 ASN 415 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 2bzeA5 LYS 416 H -0.02 0.28 -0.25 -0.55 8.42 7.87 2bzeA5 LYS 416 HA 0.12 -0.01 0.56 -0.75 4.32 4.23 2bzeA5 LYS 416 HB2 0.15 0.26 0.14 -0.04 1.87 2.39 2bzeA5 LYS 416 HB3 0.08 0.07 0.03 -0.04 1.79 1.93 2bzeA5 LYS 416 HG2 0.03 0.03 -0.11 -0.04 1.46 1.36 2bzeA5 LYS 416 HG3 -0.02 -0.11 -0.16 -0.04 1.46 1.13 2bzeA5 LYS 416 HD2 0.10 -0.10 -0.12 -0.04 1.69 1.53 2bzeA5 LYS 416 HD3 0.18 0.06 -0.32 -0.04 1.68 1.56 2bzeA5 LYS 416 HE2 0.25 -0.01 -0.13 -0.04 2.99 3.06 2bzeA5 LYS 416 HE3 -0.15 -0.01 -0.12 -0.04 2.99 2.67 2bzeA5 GLY 417 H 0.15 0.91 0.31 -0.55 8.43 9.25 2bzeA5 GLY 417 HA2 0.17 0.02 0.12 -0.51 4.01 3.81 2bzeA5 GLY 417 HA3 0.23 0.03 0.85 -0.51 4.01 4.62 2bzeA5 LEU 418 H 0.18 0.56 0.33 -0.55 8.37 8.90 2bzeA5 LEU 418 HA 0.13 0.23 1.15 -0.75 4.35 5.11 2bzeA5 LEU 418 HB2 0.14 -0.06 -0.08 -0.04 1.64 1.60 2bzeA5 LEU 418 HB3 0.12 0.15 -0.02 -0.04 1.64 1.85 2bzeA5 LEU 418 HG 0.25 -0.08 -0.29 -0.04 1.64 1.48 2bzeA5 LEU 418 HD13 0.17 -0.00 -0.13 -0.04 0.93 0.93 2bzeA5 LEU 418 HD23 0.24 0.03 -0.21 -0.04 0.89 0.91 2bzeA5 GLN 419 H 0.06 0.64 0.06 -0.55 8.47 8.68 2bzeA5 GLN 419 HA 0.04 0.19 1.06 -0.75 4.36 4.89 2bzeA5 GLN 419 HB2 0.02 -0.12 0.03 -0.04 2.15 2.04 2bzeA5 GLN 419 HB3 0.02 0.32 0.35 -0.04 2.02 2.67 2bzeA5 GLN 419 HG2 0.01 -0.06 -0.04 -0.04 2.40 2.26 2bzeA5 GLN 419 HG3 0.01 0.13 -0.11 -0.04 2.39 2.38 2bzeA5 GLN 419 HE21 -0.01 0.50 -0.57 -0.04 6.97 6.85 2bzeA5 GLN 419 HE22 -0.02 -0.09 -0.32 -0.04 7.69 7.22 2bzeA5 LEU 420 H 0.09 0.33 0.21 -0.55 8.37 8.44 2bzeA5 LEU 420 HA 0.02 0.35 0.78 -0.75 4.35 4.75 2bzeA5 LEU 420 HB2 0.30 -0.04 -0.12 -0.04 1.64 1.74 2bzeA5 LEU 420 HB3 -0.01 -0.06 -0.14 -0.04 1.64 1.39 2bzeA5 LEU 420 HG 0.27 0.01 -0.14 -0.04 1.64 1.74 2bzeA5 LEU 420 HD13 0.10 -0.01 -0.20 -0.04 0.93 0.78 2bzeA5 LEU 420 HD23 0.08 -0.01 -0.40 -0.04 0.89 0.52 2bzeA5 ARG 421 H -0.03 0.53 0.28 -0.55 8.46 8.68 2bzeA5 ARG 421 HA 0.01 0.71 1.15 -0.75 4.34 5.45 2bzeA5 ARG 421 HB2 0.03 0.03 -0.23 -0.04 1.90 1.69 2bzeA5 ARG 421 HB3 0.04 -0.01 0.06 -0.04 1.80 1.85 2bzeA5 ARG 421 HG2 0.12 0.10 -0.26 -0.04 1.67 1.59 2bzeA5 ARG 421 HG3 0.09 -0.41 -0.44 -0.04 1.67 0.86 2bzeA5 ARG 421 HD2 0.06 0.04 -0.00 -0.04 3.22 3.27 2bzeA5 ARG 421 HD3 0.04 -0.04 -0.15 -0.04 3.22 3.03 2bzeA5 HIS 422 H 0.11 0.43 0.08 -0.55 8.41 8.49 2bzeA5 HIS 422 HA 0.33 0.16 0.86 -0.75 4.63 5.22 2bzeA5 HIS 422 HB2 0.14 -0.00 0.18 -0.04 3.26 3.54 2bzeA5 HIS 422 HB3 0.19 0.02 0.08 -0.04 3.20 3.45 2bzeA5 HIS 422 HD2 0.19 0.02 -0.05 -0.04 6.97 7.09 2bzeA5 HIS 422 HE1 -0.01 -0.05 -0.30 -0.04 7.75 7.35 2bzeA5 GLY 423 H 0.38 0.23 -0.09 -0.55 8.43 8.41 2bzeA5 GLY 423 HA2 0.05 0.13 0.10 -0.51 4.01 3.78 2bzeA5 GLY 423 HA3 0.03 0.01 0.17 -0.51 4.01 3.71 2bzeA5 ASN 424 H 0.06 0.33 -0.00 -0.55 8.53 8.36 2bzeA5 ASN 424 HA 0.06 0.16 0.79 -0.75 4.76 5.02 2bzeA5 ASN 424 HB2 0.02 0.05 0.01 -0.04 2.88 2.92 2bzeA5 ASN 424 HB3 0.02 0.01 0.15 -0.04 2.79 2.92 2bzeA5 ASN 424 HD21 0.01 0.02 0.14 -0.04 7.03 7.16 2bzeA5 ASN 424 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 2bzeA5 ASP 425 H 0.10 0.18 -0.66 -0.55 8.40 7.48 2bzeA5 ASP 425 HA 0.08 0.13 0.32 -0.75 4.63 4.41 2bzeA5 ASP 425 HB2 0.19 0.26 0.04 -0.04 2.71 3.15 2bzeA5 ASP 425 HB3 0.26 -0.36 0.27 -0.04 2.70 2.82 2bzeA5 GLN 426 H 0.05 0.18 -0.08 -0.55 8.47 8.08 2bzeA5 GLN 426 HA 0.03 0.25 0.81 -0.75 4.36 4.70 2bzeA5 GLN 426 HB2 0.02 -0.03 0.01 -0.04 2.15 2.11 2bzeA5 GLN 426 HB3 0.01 -0.02 0.15 -0.04 2.02 2.13 2bzeA5 GLN 426 HG2 0.01 0.05 -0.20 -0.04 2.40 2.21 2bzeA5 GLN 426 HG3 0.01 0.03 -0.08 -0.04 2.39 2.31 2bzeA5 GLN 426 HE21 0.01 0.01 -0.05 -0.04 6.97 6.90 2bzeA5 GLN 426 HE22 0.00 -0.02 -0.04 -0.04 7.69 7.60 2bzeA5 ARG 427 H 0.02 0.90 0.34 -0.55 8.46 9.17 2bzeA5 ARG 427 HA -0.06 0.14 0.79 -0.75 4.34 4.46 2bzeA5 ARG 427 HB2 0.06 -0.03 -0.25 -0.04 1.90 1.63 2bzeA5 ARG 427 HB3 -0.03 -0.00 -0.10 -0.04 1.80 1.63 2bzeA5 ARG 427 HG2 -0.41 -0.04 0.11 -0.04 1.67 1.29 2bzeA5 ARG 427 HG3 -0.10 0.02 0.00 -0.04 1.67 1.55 2bzeA5 ARG 427 HD2 -0.40 -0.00 -0.09 -0.04 3.22 2.68 2bzeA5 ARG 427 HD3 -0.13 -0.01 -0.03 -0.04 3.22 3.01 2bzeA5 VAL 428 H -0.24 0.16 0.15 -0.55 8.24 7.76 2bzeA5 VAL 428 HA -0.03 0.32 1.11 -0.75 4.13 4.78 2bzeA5 VAL 428 HB -0.10 -0.04 0.04 -0.04 2.12 1.97 2bzeA5 VAL 428 HG13 0.04 -0.01 -0.31 -0.04 0.97 0.65 2bzeA5 VAL 428 HG23 -0.02 0.01 -0.16 -0.04 0.95 0.74 2bzeA5 PHE 429 H 0.13 0.64 0.29 -0.55 8.34 8.86 2bzeA5 PHE 429 HA 0.08 0.15 0.72 -0.75 4.62 4.82 2bzeA5 PHE 429 HB2 0.06 -0.01 -0.04 -0.04 3.15 3.12 2bzeA5 PHE 429 HB3 0.12 0.05 0.00 -0.04 3.06 3.19 2bzeA5 PHE 429 HD2 -0.10 -0.06 -0.10 -0.04 7.28 6.99 2bzeA5 PHE 429 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 2bzeA5 PHE 429 HZ 0.06 -0.00 -0.09 -0.04 7.32 7.25 2bzeA5 ARG 430 H 0.54 0.17 0.14 -0.55 8.46 8.76 2bzeA5 ARG 430 HA 0.19 0.23 0.77 -0.75 4.34 4.77 2bzeA5 ARG 430 HB2 -0.26 -0.05 0.04 -0.04 1.90 1.59 2bzeA5 ARG 430 HB3 -0.79 0.01 0.14 -0.04 1.80 1.12 2bzeA5 ARG 430 HG2 0.16 0.07 -0.10 -0.04 1.67 1.76 2bzeA5 ARG 430 HG3 0.26 -0.01 -0.02 -0.04 1.67 1.86 2bzeA5 ARG 430 HD2 -0.24 -0.02 -0.01 -0.04 3.22 2.92 2bzeA5 ARG 430 HD3 -0.31 0.05 -0.00 -0.04 3.22 2.92 2bzeA5 LEU 431 H 0.19 0.32 0.23 -0.55 8.37 8.57 2bzeA5 LEU 431 HA 0.06 0.11 0.33 -0.75 4.35 4.09 2bzeA5 LEU 431 HB2 0.34 0.03 0.12 -0.04 1.64 2.08 2bzeA5 LEU 431 HB3 0.08 0.04 0.08 -0.04 1.64 1.80 2bzeA5 LEU 431 HG 0.11 -0.01 -0.03 -0.04 1.64 1.68 2bzeA5 LEU 431 HD13 0.30 0.02 -0.03 -0.04 0.93 1.18 2bzeA5 LEU 431 HD23 0.23 0.01 -0.15 -0.04 0.89 0.95 2bzeA5 GLU 432 H -0.48 0.01 -0.38 -0.55 8.60 7.20 2bzeA5 GLU 432 HA -0.21 0.14 0.46 -0.75 4.29 3.93 2bzeA5 GLU 432 HB2 -0.43 0.08 0.08 -0.04 2.09 1.79 2bzeA5 GLU 432 HB3 -0.52 -0.01 0.01 -0.04 1.99 1.43 2bzeA5 GLU 432 HG2 -1.12 -0.12 -0.03 -0.04 2.34 1.03 2bzeA5 GLU 432 HG3 -1.61 0.07 -0.28 -0.04 2.34 0.49 2bzeA5 PHE 433 H -0.11 0.29 -0.34 -0.55 8.34 7.63 2bzeA5 PHE 433 HA -0.06 0.20 0.80 -0.75 4.62 4.81 2bzeA5 PHE 433 HB2 0.02 0.02 0.09 -0.04 3.15 3.24 2bzeA5 PHE 433 HB3 -0.07 0.13 0.23 -0.04 3.06 3.31 2bzeA5 PHE 433 HD2 0.02 -0.11 0.08 -0.04 7.28 7.23 2bzeA5 PHE 433 HE2 -0.02 0.00 0.00 -0.04 7.38 7.32 2bzeA5 PHE 433 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 2bzeA5 VAL 434 H -0.02 0.13 -0.39 -0.55 8.24 7.41 2bzeA5 VAL 434 HA 0.00 0.07 0.79 -0.75 4.13 4.23 2bzeA5 VAL 434 HB -0.06 0.11 0.18 -0.04 2.12 2.32 2bzeA5 VAL 434 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.88 2bzeA5 VAL 434 HG23 0.04 0.02 -0.10 -0.04 0.95 0.87 2bzeA5 SER 435 H -0.02 0.67 0.39 -0.55 8.46 8.96 2bzeA5 SER 435 HA -0.01 0.09 0.49 -0.75 4.49 4.31 2bzeA5 SER 435 HB2 -0.18 0.09 0.03 -0.04 3.95 3.84 2bzeA5 SER 435 HB3 -0.24 -0.12 0.12 -0.04 3.93 3.66 2bzeA5 ASN 436 H -0.10 0.15 0.21 -0.55 8.53 8.24 2bzeA5 ASN 436 HA -0.08 0.13 0.67 -0.75 4.76 4.73 2bzeA5 ASN 436 HB2 0.09 0.02 0.21 -0.04 2.88 3.17 2bzeA5 ASN 436 HB3 0.05 -0.05 0.05 -0.04 2.79 2.80 2bzeA5 ASN 436 HD21 -0.03 0.04 -0.06 -0.04 7.03 6.94 2bzeA5 ASN 436 HD22 0.04 0.05 0.00 -0.04 7.74 7.78 2bzeA5 GLN 437 H -0.19 -0.06 0.13 -0.55 8.47 7.80 2bzeA5 GLN 437 HA -0.13 0.16 0.66 -0.75 4.36 4.30 2bzeA5 GLN 437 HB2 -0.21 0.02 0.12 -0.04 2.15 2.04 2bzeA5 GLN 437 HB3 -0.21 -0.01 0.08 -0.04 2.02 1.83 2bzeA5 GLN 437 HG2 -0.36 -0.18 0.05 -0.04 2.40 1.88 2bzeA5 GLN 437 HG3 -0.40 0.20 -0.20 -0.04 2.39 1.95 2bzeA5 GLN 437 HE21 -0.93 0.02 -0.04 -0.04 6.97 5.99 2bzeA5 GLN 437 HE22 -0.48 0.05 -0.04 -0.04 7.69 7.18 2bzeA5 GLU 438 H -0.14 0.08 0.12 -0.55 8.60 8.11 2bzeA5 GLU 438 HA -0.22 0.26 0.79 -0.75 4.29 4.36 2bzeA5 GLU 438 HB2 -0.01 -0.06 0.16 -0.04 2.09 2.14 2bzeA5 GLU 438 HB3 -0.06 0.06 0.01 -0.04 1.99 1.96 2bzeA5 GLU 438 HG2 -0.06 -0.06 0.05 -0.04 2.34 2.23 2bzeA5 GLU 438 HG3 -0.03 0.11 -0.14 -0.04 2.34 2.24 2bzeA5 PHE 439 H 0.06 0.14 0.10 -0.55 8.34 8.09 2bzeA5 PHE 439 HA -0.01 0.15 0.67 -0.75 4.62 4.67 2bzeA5 PHE 439 HB2 -0.00 0.06 -0.01 -0.04 3.15 3.15 2bzeA5 PHE 439 HB3 0.04 -0.05 -0.00 -0.04 3.06 3.01 2bzeA5 PHE 439 HD2 -0.01 -0.03 -0.16 -0.04 7.28 7.04 2bzeA5 PHE 439 HE2 -0.03 0.10 -0.41 -0.04 7.38 7.00 2bzeA5 PHE 439 HZ -0.06 0.33 -0.17 -0.04 7.32 7.38 2bzeA5 THR 440 H 0.26 0.17 0.18 -0.55 8.28 8.34 2bzeA5 THR 440 HA 0.08 0.26 0.70 -0.75 4.39 4.68 2bzeA5 THR 440 HB 0.04 0.19 -0.10 -0.04 4.32 4.41 2bzeA5 THR 440 HG23 0.08 -0.02 -0.04 -0.04 1.22 1.20 2bzeA5 GLU 441 H 0.05 0.26 0.17 -0.55 8.60 8.55 2bzeA5 GLU 441 HA 0.08 0.09 0.37 -0.75 4.29 4.07 2bzeA5 GLU 441 HB2 0.04 0.10 0.08 -0.04 2.09 2.27 2bzeA5 GLU 441 HB3 0.01 0.06 0.17 -0.04 1.99 2.18 2bzeA5 GLU 441 HG2 0.03 -0.04 0.17 -0.04 2.34 2.46 2bzeA5 GLU 441 HG3 0.05 0.01 0.04 -0.04 2.34 2.40 2bzeA5 SER 442 H 0.08 0.10 -0.11 -0.55 8.46 7.99 2bzeA5 SER 442 HA 0.08 0.13 0.33 -0.75 4.49 4.28 2bzeA5 SER 442 HB2 0.06 0.03 0.10 -0.04 3.95 4.10 2bzeA5 SER 442 HB3 0.08 -0.02 0.06 -0.04 3.93 4.01 2bzeA5 GLU 443 H 0.16 0.08 -0.42 -0.55 8.60 7.87 2bzeA5 GLU 443 HA 0.17 0.18 0.38 -0.75 4.29 4.27 2bzeA5 GLU 443 HB2 0.32 0.01 0.11 -0.04 2.09 2.49 2bzeA5 GLU 443 HB3 0.36 0.07 -0.03 -0.04 1.99 2.35 2bzeA5 GLU 443 HG2 0.17 -0.17 0.05 -0.04 2.34 2.35 2bzeA5 GLU 443 HG3 0.25 0.04 0.05 -0.04 2.34 2.64 2bzeA5 PHE 444 H 0.25 0.46 0.02 -0.55 8.34 8.52 2bzeA5 PHE 444 HA 0.08 0.04 0.38 -0.75 4.62 4.37 2bzeA5 PHE 444 HB2 -0.01 -0.04 0.03 -0.04 3.15 3.09 2bzeA5 PHE 444 HB3 0.05 0.09 0.11 -0.04 3.06 3.28 2bzeA5 PHE 444 HD2 -0.04 -0.00 -0.25 -0.04 7.28 6.95 2bzeA5 PHE 444 HE2 0.03 0.04 -0.19 -0.04 7.38 7.22 2bzeA5 PHE 444 HZ 0.17 0.28 -0.54 -0.04 7.32 7.19 2bzeA5 MET 445 H 0.25 0.69 -0.09 -0.55 8.47 8.77 2bzeA5 MET 445 HA 0.14 0.05 0.39 -0.75 4.52 4.33 2bzeA5 MET 445 HB2 0.06 0.00 0.07 -0.04 2.15 2.24 2bzeA5 MET 445 HB3 0.13 0.01 0.11 -0.04 2.03 2.24 2bzeA5 MET 445 HG2 0.10 0.04 0.16 -0.04 2.63 2.90 2bzeA5 MET 445 HG3 0.06 0.05 -0.10 -0.04 2.56 2.53 2bzeA5 MET 445 HE3 0.02 0.01 -0.02 -0.04 2.10 2.06 2bzeA5 LYS 446 H 0.11 0.38 -0.28 -0.55 8.42 8.08 2bzeA5 LYS 446 HA 0.04 0.06 0.52 -0.75 4.32 4.19 2bzeA5 LYS 446 HB2 0.11 0.12 0.26 -0.04 1.87 2.32 2bzeA5 LYS 446 HB3 0.08 -0.02 0.04 -0.04 1.79 1.86 2bzeA5 LYS 446 HG2 0.06 -0.04 0.06 -0.04 1.46 1.50 2bzeA5 LYS 446 HG3 0.07 -0.01 0.05 -0.04 1.46 1.53 2bzeA5 LYS 446 HD2 0.03 0.01 0.03 -0.04 1.69 1.72 2bzeA5 LYS 446 HD3 0.03 -0.02 0.08 -0.04 1.68 1.72 2bzeA5 LYS 446 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2bzeA5 LYS 446 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 2bzeA5 TRP 447 H 0.19 0.43 -0.19 -0.55 7.97 7.86 2bzeA5 TRP 447 HA -0.02 0.10 0.64 -0.75 4.62 4.58 2bzeA5 TRP 447 HB2 -0.10 -0.05 0.17 -0.04 3.23 3.21 2bzeA5 TRP 447 HB3 -0.33 0.12 0.23 -0.04 3.23 3.21 2bzeA5 TRP 447 HD1 0.06 0.02 0.06 -0.04 7.22 7.32 2bzeA5 TRP 447 HE1 0.16 0.03 -0.01 -0.04 10.20 10.35 2bzeA5 TRP 447 HE3 -1.23 0.06 0.01 -0.04 7.59 6.39 2bzeA5 TRP 447 HZ2 0.06 0.06 -0.02 -0.04 7.44 7.50 2bzeA5 TRP 447 HZ3 -1.06 -0.02 -0.09 -0.04 7.13 5.92 2bzeA5 TRP 447 HH2 -0.33 -0.01 0.01 -0.04 7.19 6.82 2bzeA5 LYS 448 H -0.15 0.72 0.03 -0.55 8.42 8.46 2bzeA5 LYS 448 HA -0.77 0.02 0.47 -0.75 4.32 3.28 2bzeA5 LYS 448 HB2 -0.26 -0.02 0.10 -0.04 1.87 1.65 2bzeA5 LYS 448 HB3 -0.10 0.04 0.28 -0.04 1.79 1.97 2bzeA5 LYS 448 HG2 -0.06 -0.04 0.01 -0.04 1.46 1.33 2bzeA5 LYS 448 HG3 -0.15 0.06 -0.20 -0.04 1.46 1.13 2bzeA5 LYS 448 HD2 -0.22 0.01 -0.07 -0.04 1.69 1.37 2bzeA5 LYS 448 HD3 -0.18 -0.06 -0.01 -0.04 1.68 1.39 2bzeA5 LYS 448 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 2bzeA5 LYS 448 HE3 -0.13 -0.01 0.04 -0.04 2.99 2.85 2bzeA5 GLU 449 H -0.09 0.62 -0.17 -0.55 8.60 8.40 2bzeA5 GLU 449 HA -0.02 0.05 0.39 -0.75 4.29 3.95 2bzeA5 GLU 449 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.12 2bzeA5 GLU 449 HB3 -0.06 -0.00 0.10 -0.04 1.99 1.99 2bzeA5 GLU 449 HG2 -0.01 0.10 0.25 -0.04 2.34 2.64 2bzeA5 GLU 449 HG3 0.00 0.08 -0.05 -0.04 2.34 2.33 2bzeA5 ALA 450 H -0.09 0.25 -0.57 -0.55 8.40 7.45 2bzeA5 ALA 450 HA 0.01 0.08 0.51 -0.75 4.34 4.19 2bzeA5 ALA 450 HB3 0.06 0.08 -0.01 -0.04 1.41 1.50 2bzeA5 MET 451 H -0.35 0.73 -0.01 -0.55 8.47 8.30 2bzeA5 MET 451 HA -0.12 -0.09 0.42 -0.75 4.52 3.98 2bzeA5 MET 451 HB2 -0.51 0.10 0.16 -0.04 2.15 1.86 2bzeA5 MET 451 HB3 -0.29 0.10 -0.11 -0.04 2.03 1.69 2bzeA5 MET 451 HG2 -1.08 0.16 0.08 -0.04 2.63 1.75 2bzeA5 MET 451 HG3 -1.69 -0.06 -0.07 -0.04 2.56 0.69 2bzeA5 MET 451 HE3 0.05 -0.01 -0.23 -0.04 2.10 1.86 2bzeA5 PHE 452 H -0.03 0.60 -0.11 -0.55 8.34 8.25 2bzeA5 PHE 452 HA -0.11 0.08 0.34 -0.75 4.62 4.18 2bzeA5 PHE 452 HB2 -0.14 0.12 0.11 -0.04 3.15 3.19 2bzeA5 PHE 452 HB3 -0.09 0.02 0.09 -0.04 3.06 3.04 2bzeA5 PHE 452 HD2 -0.07 0.02 -0.08 -0.04 7.28 7.11 2bzeA5 PHE 452 HE2 -0.04 -0.02 -0.02 -0.04 7.38 7.26 2bzeA5 PHE 452 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 2bzeA5 SER 453 H 0.07 0.51 -0.25 -0.55 8.46 8.24 2bzeA5 SER 453 HA -0.00 0.02 0.47 -0.75 4.49 4.22 2bzeA5 SER 453 HB2 0.04 0.06 0.19 -0.04 3.95 4.20 2bzeA5 SER 453 HB3 0.01 0.07 0.20 -0.04 3.93 4.17 2bzeA5 ALA 454 H -0.04 0.39 -0.31 -0.55 8.40 7.90 2bzeA5 ALA 454 HA -0.03 0.03 0.43 -0.75 4.34 4.02 2bzeA5 ALA 454 HB3 -0.02 -0.04 0.09 -0.04 1.41 1.40 2bzeA5 GLY 455 H -0.14 0.25 -0.46 -0.55 8.43 7.54 2bzeA5 GLY 455 HA2 -0.12 0.07 0.66 -0.51 4.01 4.10 2bzeA5 GLY 455 HA3 -0.25 0.05 0.29 -0.51 4.01 3.60 2bzeA5 MET 456 H -0.09 0.39 -0.01 -0.55 8.47 8.22 2bzeA5 MET 456 HA -0.04 0.10 0.73 -0.75 4.52 4.56 2bzeA5 MET 456 HB2 -0.04 -0.05 0.02 -0.04 2.15 2.04 2bzeA5 MET 456 HB3 0.00 0.03 -0.05 -0.04 2.03 1.98 2bzeA5 MET 456 HG2 -0.00 0.00 -0.10 -0.04 2.63 2.49 2bzeA5 MET 456 HG3 -0.02 0.06 -0.35 -0.04 2.56 2.21 2bzeA5 MET 456 HE3 0.07 -0.01 -0.05 -0.04 2.10 2.06 2bzeA5 GLN 457 H -0.01 0.12 0.13 -0.55 8.47 8.17 2bzeA5 GLN 457 HA -0.03 0.10 0.58 -0.75 4.36 4.26 2bzeA5 GLN 457 HB2 -0.00 0.03 0.05 -0.04 2.15 2.19 2bzeA5 GLN 457 HB3 0.02 -0.04 0.05 -0.04 2.02 2.01 2bzeA5 GLN 457 HG2 0.03 0.30 -0.01 -0.04 2.40 2.69 2bzeA5 GLN 457 HG3 0.02 -0.03 0.04 -0.04 2.39 2.37 2bzeA5 GLN 457 HE21 0.06 0.18 -0.09 -0.04 6.97 7.08 2bzeA5 GLN 457 HE22 0.05 -0.10 -0.02 -0.04 7.69 7.57 2bzeA5 LEU 458 H -0.03 0.11 0.15 -0.55 8.37 8.06 2bzeA5 LEU 458 HA 0.07 0.15 0.63 -0.75 4.35 4.45 2bzeA5 LEU 458 HB2 -0.02 -0.01 0.12 -0.04 1.64 1.69 2bzeA5 LEU 458 HB3 0.06 0.02 0.13 -0.04 1.64 1.81 2bzeA5 LEU 458 HG -0.92 0.00 -0.02 -0.04 1.64 0.66 2bzeA5 LEU 458 HD13 -0.23 0.01 0.04 -0.04 0.93 0.71 2bzeA5 LEU 458 HD23 -0.56 -0.01 0.03 -0.04 0.89 0.31 2bzeA5 PRO 459 HA 0.15 0.12 0.39 -0.51 4.44 4.58 2bzeA5 PRO 459 HB2 0.20 -0.00 0.07 -0.04 2.28 2.50 2bzeA5 PRO 459 HB3 0.23 0.11 0.11 -0.04 2.02 2.43 2bzeA5 PRO 459 HG2 0.28 -0.05 0.04 -0.04 2.03 2.25 2bzeA5 PRO 459 HG3 0.57 0.16 0.07 -0.04 2.03 2.79 2bzeA5 PRO 459 HD2 0.39 0.04 0.19 -0.04 3.68 4.25 2bzeA5 PRO 459 HD3 0.54 0.19 0.23 -0.04 3.65 4.57 2bzeA5 THR 460 H 0.11 0.14 0.23 -0.55 8.28 8.21 2bzeA5 THR 460 HA 0.11 0.19 0.91 -0.75 4.39 4.85 2bzeA5 THR 460 HB 0.08 -0.02 0.18 -0.04 4.32 4.52 2bzeA5 THR 460 HG23 0.07 0.06 0.01 -0.04 1.22 1.32 2bzeA5 LEU 461 H 0.09 0.46 0.27 -0.55 8.37 8.64 2bzeA5 LEU 461 HA 0.08 0.13 0.37 -0.75 4.35 4.17 2bzeA5 LEU 461 HB2 0.05 -0.09 0.12 -0.04 1.64 1.67 2bzeA5 LEU 461 HB3 0.04 0.08 0.09 -0.04 1.64 1.81 2bzeA5 LEU 461 HG 0.08 0.03 -0.04 -0.04 1.64 1.68 2bzeA5 LEU 461 HD13 0.02 0.02 -0.05 -0.04 0.93 0.87 2bzeA5 LEU 461 HD23 0.08 0.04 -0.22 -0.04 0.89 0.74 2bzeA5 ASP 462 H 0.07 0.04 -0.22 -0.55 8.40 7.74 2bzeA5 ASP 462 HA 0.04 0.15 0.45 -0.75 4.63 4.52 2bzeA5 ASP 462 HB2 0.05 -0.01 0.07 -0.04 2.71 2.78 2bzeA5 ASP 462 HB3 0.06 -0.03 0.07 -0.04 2.70 2.75 2bzeA5 GLU 463 H 0.08 0.10 -0.33 -0.55 8.60 7.90 2bzeA5 GLU 463 HA 0.07 0.14 0.36 -0.75 4.29 4.10 2bzeA5 GLU 463 HB2 0.12 0.06 0.18 -0.04 2.09 2.40 2bzeA5 GLU 463 HB3 0.10 0.13 0.04 -0.04 1.99 2.22 2bzeA5 GLU 463 HG2 0.07 0.11 0.02 -0.04 2.34 2.50 2bzeA5 GLU 463 HG3 0.07 -0.13 0.03 -0.04 2.34 2.27 2bzeA5 ILE 464 H 0.10 0.42 -0.06 -0.55 8.25 8.16 2bzeA5 ILE 464 HA 0.13 0.12 0.42 -0.75 4.18 4.10 2bzeA5 ILE 464 HB 0.08 -0.02 0.14 -0.04 1.89 2.06 2bzeA5 ILE 464 HG12 0.14 0.15 -0.10 -0.04 1.49 1.64 2bzeA5 ILE 464 HG13 0.11 -0.11 -0.10 -0.04 1.21 1.06 2bzeA5 ILE 464 HG23 0.07 0.00 -0.08 -0.04 0.93 0.88 2bzeA5 ILE 464 HD13 0.14 0.04 -0.05 -0.04 0.88 0.97 2bzeA5 ASN 465 H 0.06 0.38 -0.41 -0.55 8.53 8.01 2bzeA5 ASN 465 HA 0.05 0.01 0.33 -0.75 4.76 4.40 2bzeA5 ASN 465 HB2 0.04 0.07 0.15 -0.04 2.88 3.10 2bzeA5 ASN 465 HB3 0.04 0.16 0.11 -0.04 2.79 3.06 2bzeA5 ASN 465 HD21 0.02 -0.00 -0.03 -0.04 7.03 6.97 2bzeA5 ASN 465 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 2bzeA5 LYS 466 H 0.05 0.29 -0.30 -0.55 8.42 7.91 2bzeA5 LYS 466 HA 0.04 0.02 0.38 -0.75 4.32 4.00 2bzeA5 LYS 466 HB2 0.05 0.19 0.16 -0.04 1.87 2.23 2bzeA5 LYS 466 HB3 0.03 -0.01 0.06 -0.04 1.79 1.83 2bzeA5 LYS 466 HG2 0.04 0.35 0.19 -0.04 1.46 2.00 2bzeA5 LYS 466 HG3 0.04 -0.05 0.03 -0.04 1.46 1.44 2bzeA5 LYS 466 HD2 0.03 0.00 0.02 -0.04 1.69 1.70 2bzeA5 LYS 466 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.58 2bzeA5 LYS 466 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.94 2bzeA5 LYS 466 HE3 0.03 0.01 0.01 -0.04 2.99 3.01 2bzeA5 LYS 467 H 0.07 0.34 -0.35 -0.55 8.42 7.92 2bzeA5 LYS 467 HA 0.06 0.13 0.49 -0.75 4.32 4.25 2bzeA5 LYS 467 HB2 0.11 0.05 0.21 -0.04 1.87 2.20 2bzeA5 LYS 467 HB3 0.10 0.00 0.04 -0.04 1.79 1.89 2bzeA5 LYS 467 HG2 0.09 0.27 0.03 -0.04 1.46 1.81 2bzeA5 LYS 467 HG3 0.13 0.03 -0.11 -0.04 1.46 1.47 2bzeA5 LYS 467 HD2 0.03 -0.04 -0.22 -0.04 1.69 1.41 2bzeA5 LYS 467 HD3 0.04 0.04 -0.21 -0.04 1.68 1.52 2bzeA5 LYS 467 HE2 0.03 0.17 -0.03 -0.04 2.99 3.12 2bzeA5 LYS 467 HE3 0.05 -0.12 -0.34 -0.04 2.99 2.54 2bzeA5 GLU 468 H 0.07 0.64 0.03 -0.55 8.60 8.80 2bzeA5 GLU 468 HA 0.08 0.12 0.33 -0.75 4.29 4.07 2bzeA5 GLU 468 HB2 0.06 -0.03 0.03 -0.04 2.09 2.11 2bzeA5 GLU 468 HB3 0.07 -0.02 -0.01 -0.04 1.99 1.99 2bzeA5 GLU 468 HG2 0.05 0.11 0.12 -0.04 2.34 2.58 2bzeA5 GLU 468 HG3 0.05 0.11 0.05 -0.04 2.34 2.51 2bzeA5 LEU 469 H 0.05 0.49 -0.39 -0.55 8.37 7.97 2bzeA5 LEU 469 HA 0.03 -0.02 0.41 -0.75 4.35 4.02 2bzeA5 LEU 469 HB2 0.03 0.05 0.11 -0.04 1.64 1.79 2bzeA5 LEU 469 HB3 0.03 0.18 0.16 -0.04 1.64 1.97 2bzeA5 LEU 469 HG 0.02 -0.03 -0.01 -0.04 1.64 1.58 2bzeA5 LEU 469 HD13 0.01 -0.00 -0.18 -0.04 0.93 0.72 2bzeA5 LEU 469 HD23 0.02 -0.03 0.04 -0.04 0.89 0.88 2bzeA5 SER 470 H 0.04 0.45 -0.28 -0.55 8.46 8.12 2bzeA5 SER 470 HA -0.01 -0.02 0.41 -0.75 4.49 4.12 2bzeA5 SER 470 HB2 0.04 0.19 0.25 -0.04 3.95 4.39 2bzeA5 SER 470 HB3 -0.01 -0.10 0.11 -0.04 3.93 3.89 2bzeA5 ILE 471 H 0.08 0.58 -0.11 -0.55 8.25 8.25 2bzeA5 ILE 471 HA 0.24 0.01 0.30 -0.75 4.18 3.98 2bzeA5 ILE 471 HB 0.13 0.10 0.17 -0.04 1.89 2.26 2bzeA5 ILE 471 HG12 0.26 -0.06 -0.04 -0.04 1.49 1.61 2bzeA5 ILE 471 HG13 0.13 0.37 0.06 -0.04 1.21 1.73 2bzeA5 ILE 471 HG23 0.27 -0.00 -0.07 -0.04 0.93 1.08 2bzeA5 ILE 471 HD13 0.12 -0.00 -0.09 -0.04 0.88 0.87 2bzeA5 LYS 472 H 0.08 0.63 -0.13 -0.55 8.42 8.44 2bzeA5 LYS 472 HA 0.10 0.03 0.33 -0.75 4.32 4.03 2bzeA5 LYS 472 HB2 0.05 -0.08 0.06 -0.04 1.87 1.86 2bzeA5 LYS 472 HB3 0.06 0.08 0.12 -0.04 1.79 2.01 2bzeA5 LYS 472 HG2 0.04 0.21 0.23 -0.04 1.46 1.90 2bzeA5 LYS 472 HG3 0.03 -0.05 -0.06 -0.04 1.46 1.33 2bzeA5 LYS 472 HD2 0.04 0.01 -0.07 -0.04 1.69 1.63 2bzeA5 LYS 472 HD3 0.02 -0.03 0.02 -0.04 1.68 1.66 2bzeA5 LYS 472 HE2 0.02 -0.03 -0.03 -0.04 2.99 2.91 2bzeA5 LYS 472 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2bzeA5 GLU 473 H 0.01 0.52 -0.23 -0.55 8.60 8.35 2bzeA5 GLU 473 HA -0.01 -0.03 0.49 -0.75 4.29 3.99 2bzeA5 GLU 473 HB2 -0.04 0.15 0.08 -0.04 2.09 2.24 2bzeA5 GLU 473 HB3 -0.03 -0.07 0.09 -0.04 1.99 1.93 2bzeA5 GLU 473 HG2 0.00 -0.10 0.00 -0.04 2.34 2.21 2bzeA5 GLU 473 HG3 0.00 0.32 0.12 -0.04 2.34 2.74 2bzeA5 ALA 474 H -0.09 0.41 -0.37 -0.55 8.40 7.80 2bzeA5 ALA 474 HA -0.33 0.05 0.59 -0.75 4.34 3.90 2bzeA5 ALA 474 HB3 -0.87 0.04 0.08 -0.04 1.41 0.62 2bzeA5 LEU 475 H 0.10 0.52 -0.08 -0.55 8.37 8.36 2bzeA5 LEU 475 HA 0.48 0.16 0.62 -0.75 4.35 4.86 2bzeA5 LEU 475 HB2 0.30 -0.04 0.07 -0.04 1.64 1.92 2bzeA5 LEU 475 HB3 0.67 0.01 0.07 -0.04 1.64 2.35 2bzeA5 LEU 475 HG 0.19 0.15 0.18 -0.04 1.64 2.12 2bzeA5 LEU 475 HD13 0.10 -0.02 -0.20 -0.04 0.93 0.77 2bzeA5 LEU 475 HD23 0.17 -0.02 -0.05 -0.04 0.89 0.95 2bzeA5 ASN 476 H 0.05 0.40 -0.36 -0.55 8.53 8.07 2bzeA5 ASN 476 HA 0.06 0.20 0.77 -0.75 4.76 5.04 2bzeA5 ASN 476 HB2 0.05 -0.05 -0.02 -0.04 2.88 2.82 2bzeA5 ASN 476 HB3 0.03 0.11 0.10 -0.04 2.79 2.99 2bzeA5 ASN 476 HD21 0.02 -0.05 0.01 -0.04 7.03 6.96 2bzeA5 ASN 476 HD22 0.02 0.00 0.00 -0.04 7.74 7.72