============================================================================= 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 39.258 -9.508 16.515 -99.200 -91.000 HIS 6 0.900 35.970 -4.772 18.337 -99.200 -91.000 HIS 7 0.900 41.269 -4.159 13.405 -99.200 -91.000 HIS 8 0.900 33.337 -4.684 10.457 -99.200 -91.000 HIS 9 0.900 39.558 -7.748 6.321 -99.200 -91.000 HIS 10 0.900 33.305 -6.733 3.521 -99.200 -91.000 HIS 20 0.900 18.414 10.551 -5.290 -99.200 -91.000 HIS 36 0.900 -9.681 -7.799 -9.765 -99.200 -91.000 TRP 41 1.040 -1.337 -12.348 -3.202 -99.200 -91.000 TRP6 41 1.020 -0.335 -10.264 -2.695 -99.200 -91.000 HIS 43 0.900 -5.063 -19.112 -3.423 -99.200 -91.000 PHE 46 1.000 1.566 -16.206 1.551 -99.200 -91.000 PHE 47 1.000 -4.303 -10.239 2.318 -99.200 -91.000 PHE 55 1.000 2.583 3.949 0.780 -99.200 -91.000 HIS 63 0.900 -15.649 12.445 -1.046 -99.200 -91.000 TYR 69 0.840 -10.405 6.005 -7.909 -99.200 -91.000 TYR 84 0.840 -14.860 -7.818 1.187 -99.200 -91.000 HIS 99 0.900 -4.374 10.505 1.774 -99.200 -91.000 PHE 106 1.000 -11.450 3.568 3.256 -99.200 -91.000 PHE 110 1.000 -16.189 0.533 0.005 -99.200 -91.000 PHE 116 1.000 -1.828 4.854 -5.612 -99.200 -91.000 PHE 121 1.000 4.038 10.330 -4.822 -99.200 -91.000 TRP 124 1.040 0.712 9.168 0.799 -99.200 -91.000 TRP6 124 1.020 2.912 8.883 0.048 -99.200 -91.000 PHE 129 1.000 5.395 19.481 4.584 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bzeA12 MET -21 HA -0.02 -0.04 0.14 -0.75 4.52 3.84 2bzeA12 MET -21 HB2 -0.14 -0.01 -0.03 -0.04 2.15 1.93 2bzeA12 MET -21 HB3 -0.05 0.01 0.01 -0.04 2.03 1.95 2bzeA12 MET -21 HG2 -0.15 -0.01 -0.07 -0.04 2.63 2.36 2bzeA12 MET -21 HG3 -0.42 -0.06 -0.46 -0.04 2.56 1.59 2bzeA12 MET -21 HE3 -0.16 -0.01 -0.07 -0.04 2.10 1.82 2bzeA12 GLY -20 H -0.11 0.14 0.02 -0.55 8.43 7.94 2bzeA12 GLY -20 HA2 -0.39 -0.02 0.37 -0.51 4.01 3.46 2bzeA12 GLY -20 HA3 -0.06 0.16 0.77 -0.51 4.01 4.37 2bzeA12 SER -19 H -0.12 0.35 0.02 -0.55 8.46 8.16 2bzeA12 SER -19 HA -0.35 0.11 0.35 -0.75 4.49 3.84 2bzeA12 SER -19 HB2 -0.00 -0.01 0.18 -0.04 3.95 4.08 2bzeA12 SER -19 HB3 0.11 0.01 0.07 -0.04 3.93 4.07 2bzeA12 SER -18 H -0.18 0.71 0.08 -0.55 8.46 8.51 2bzeA12 SER -18 HA 0.03 0.00 0.26 -0.75 4.49 4.03 2bzeA12 SER -18 HB2 0.14 0.28 0.16 -0.04 3.95 4.49 2bzeA12 SER -18 HB3 0.16 -0.13 -0.00 -0.04 3.93 3.91 2bzeA12 HIS -17 H 0.04 0.17 0.06 -0.55 8.41 8.14 2bzeA12 HIS -17 HA -0.12 0.02 0.45 -0.75 4.63 4.22 2bzeA12 HIS -17 HB2 0.09 0.04 0.07 -0.04 3.26 3.42 2bzeA12 HIS -17 HB3 0.02 0.01 0.11 -0.04 3.20 3.31 2bzeA12 HIS -17 HD2 0.05 -0.01 0.02 -0.04 6.97 6.98 2bzeA12 HIS -17 HE1 0.06 0.01 0.04 -0.04 7.75 7.82 2bzeA12 HIS -16 H -0.31 0.14 0.22 -0.55 8.41 7.91 2bzeA12 HIS -16 HA -0.20 0.02 0.33 -0.75 4.63 4.02 2bzeA12 HIS -16 HB2 -0.14 0.18 -0.06 -0.04 3.26 3.21 2bzeA12 HIS -16 HB3 -0.21 0.02 0.19 -0.04 3.20 3.15 2bzeA12 HIS -16 HD2 0.24 -0.03 -0.18 -0.04 6.97 6.96 2bzeA12 HIS -16 HE1 -0.00 0.01 0.01 -0.04 7.75 7.72 2bzeA12 HIS -15 H -0.23 0.06 -0.63 -0.55 8.41 7.07 2bzeA12 HIS -15 HA -0.10 0.21 1.02 -0.75 4.63 5.01 2bzeA12 HIS -15 HB2 -0.25 -0.14 -0.08 -0.04 3.26 2.76 2bzeA12 HIS -15 HB3 -0.20 0.06 -0.06 -0.04 3.20 2.96 2bzeA12 HIS -15 HD2 -0.07 -0.01 -0.04 -0.04 6.97 6.80 2bzeA12 HIS -15 HE1 -0.12 -0.12 -0.03 -0.04 7.75 7.43 2bzeA12 HIS -14 H -0.22 0.44 0.14 -0.55 8.41 8.23 2bzeA12 HIS -14 HA -0.06 -0.00 0.40 -0.75 4.63 4.20 2bzeA12 HIS -14 HB2 -0.00 0.30 0.14 -0.04 3.26 3.67 2bzeA12 HIS -14 HB3 0.10 -0.17 0.20 -0.04 3.20 3.28 2bzeA12 HIS -14 HD2 0.08 -0.01 0.05 -0.04 6.97 7.05 2bzeA12 HIS -14 HE1 -0.03 0.01 -0.04 -0.04 7.75 7.64 2bzeA12 HIS -13 H 0.07 0.10 0.13 -0.55 8.41 8.17 2bzeA12 HIS -13 HA -0.04 0.28 0.79 -0.75 4.63 4.91 2bzeA12 HIS -13 HB2 -0.31 -0.03 0.05 -0.04 3.26 2.93 2bzeA12 HIS -13 HB3 -0.15 0.01 0.16 -0.04 3.20 3.18 2bzeA12 HIS -13 HD2 -0.04 0.01 -0.04 -0.04 6.97 6.85 2bzeA12 HIS -13 HE1 -0.01 0.25 -0.22 -0.04 7.75 7.73 2bzeA12 HIS -12 H 0.09 0.16 -0.01 -0.55 8.41 8.10 2bzeA12 HIS -12 HA 0.05 0.19 0.96 -0.75 4.63 5.07 2bzeA12 HIS -12 HB2 -0.04 -0.02 0.05 -0.04 3.26 3.20 2bzeA12 HIS -12 HB3 -0.01 0.10 0.06 -0.04 3.20 3.32 2bzeA12 HIS -12 HD2 0.06 -0.07 0.03 -0.04 6.97 6.94 2bzeA12 HIS -12 HE1 0.04 0.02 -0.03 -0.04 7.75 7.73 2bzeA12 SER -11 H 0.10 0.15 0.14 -0.55 8.46 8.30 2bzeA12 SER -11 HA 0.05 0.24 0.81 -0.75 4.49 4.83 2bzeA12 SER -11 HB2 0.03 -0.03 0.09 -0.04 3.95 4.00 2bzeA12 SER -11 HB3 0.04 0.07 -0.07 -0.04 3.93 3.93 2bzeA12 SER -10 H 0.02 0.15 0.09 -0.55 8.46 8.17 2bzeA12 SER -10 HA 0.01 0.09 0.54 -0.75 4.49 4.38 2bzeA12 SER -10 HB2 0.01 -0.01 0.19 -0.04 3.95 4.10 2bzeA12 SER -10 HB3 0.01 0.02 0.05 -0.04 3.93 3.97 2bzeA12 GLY -9 H 0.01 0.29 0.29 -0.55 8.43 8.48 2bzeA12 GLY -9 HA2 0.03 0.05 0.29 -0.51 4.01 3.87 2bzeA12 GLY -9 HA3 0.02 0.15 0.76 -0.51 4.01 4.44 2bzeA12 LEU -8 H 0.02 0.14 0.12 -0.55 8.37 8.10 2bzeA12 LEU -8 HA 0.01 0.03 0.30 -0.75 4.35 3.94 2bzeA12 LEU -8 HB2 0.00 0.15 -0.12 -0.04 1.64 1.64 2bzeA12 LEU -8 HB3 0.01 -0.00 0.18 -0.04 1.64 1.78 2bzeA12 LEU -8 HG 0.01 -0.05 -0.06 -0.04 1.64 1.50 2bzeA12 LEU -8 HD13 0.00 0.01 -0.02 -0.04 0.93 0.89 2bzeA12 LEU -8 HD23 0.01 0.00 0.04 -0.04 0.89 0.90 2bzeA12 VAL -7 H 0.02 0.03 -0.17 -0.55 8.24 7.56 2bzeA12 VAL -7 HA 0.02 0.17 0.41 -0.75 4.13 3.98 2bzeA12 VAL -7 HB 0.02 -0.05 0.02 -0.04 2.12 2.08 2bzeA12 VAL -7 HG13 0.03 0.03 -0.09 -0.04 0.97 0.89 2bzeA12 VAL -7 HG23 0.02 -0.01 -0.20 -0.04 0.95 0.71 2bzeA12 PRO -6 HA 0.02 0.10 0.43 -0.51 4.44 4.48 2bzeA12 PRO -6 HB2 0.03 -0.26 0.03 -0.04 2.28 2.04 2bzeA12 PRO -6 HB3 0.02 0.14 0.12 -0.04 2.02 2.26 2bzeA12 PRO -6 HG2 0.03 -0.05 0.12 -0.04 2.03 2.09 2bzeA12 PRO -6 HG3 0.02 0.11 0.12 -0.04 2.03 2.23 2bzeA12 PRO -6 HD2 0.02 0.08 0.23 -0.04 3.68 3.97 2bzeA12 PRO -6 HD3 0.01 0.38 0.33 -0.04 3.65 4.33 2bzeA12 ARG -5 H 0.02 0.23 0.14 -0.55 8.46 8.29 2bzeA12 ARG -5 HA 0.14 0.23 0.62 -0.75 4.34 4.58 2bzeA12 ARG -5 HB2 -0.18 0.03 0.18 -0.04 1.90 1.88 2bzeA12 ARG -5 HB3 -0.00 0.11 0.07 -0.04 1.80 1.94 2bzeA12 ARG -5 HG2 -0.02 -0.03 0.07 -0.04 1.67 1.65 2bzeA12 ARG -5 HG3 -0.08 -0.04 -0.05 -0.04 1.67 1.46 2bzeA12 ARG -5 HD2 -0.06 0.01 -0.00 -0.04 3.22 3.13 2bzeA12 ARG -5 HD3 -0.14 0.02 0.02 -0.04 3.22 3.08 2bzeA12 GLY -4 H 0.06 0.20 -0.83 -0.55 8.43 7.32 2bzeA12 GLY -4 HA2 0.06 -0.04 0.31 -0.51 4.01 3.82 2bzeA12 GLY -4 HA3 0.07 0.05 0.40 -0.51 4.01 4.02 2bzeA12 SER -3 H 0.13 0.23 -0.44 -0.55 8.46 7.83 2bzeA12 SER -3 HA 0.05 0.08 0.22 -0.75 4.49 4.09 2bzeA12 SER -3 HB2 0.03 0.06 -0.02 -0.04 3.95 3.97 2bzeA12 SER -3 HB3 0.00 0.07 0.09 -0.04 3.93 4.05 2bzeA12 HIS -2 H 0.27 0.17 -0.69 -0.55 8.41 7.61 2bzeA12 HIS -2 HA 0.02 0.12 0.50 -0.75 4.63 4.51 2bzeA12 HIS -2 HB2 0.02 0.03 0.07 -0.04 3.26 3.34 2bzeA12 HIS -2 HB3 0.01 0.02 0.10 -0.04 3.20 3.29 2bzeA12 HIS -2 HD2 0.01 -0.12 -0.04 -0.04 6.97 6.78 2bzeA12 HIS -2 HE1 0.00 0.00 -0.00 -0.04 7.75 7.71 2bzeA12 MET -1 H 0.12 0.12 -0.36 -0.55 8.47 7.81 2bzeA12 MET -1 HA 0.10 -0.01 0.44 -0.75 4.52 4.29 2bzeA12 MET -1 HB2 0.06 -0.00 -0.14 -0.04 2.15 2.02 2bzeA12 MET -1 HB3 0.08 0.14 -0.03 -0.04 2.03 2.18 2bzeA12 MET -1 HG2 0.12 0.09 0.00 -0.04 2.63 2.80 2bzeA12 MET -1 HG3 0.09 0.22 -0.07 -0.04 2.56 2.76 2bzeA12 MET -1 HE3 0.03 0.02 -0.00 -0.04 2.10 2.11 2bzeA12 VAL 345 H 0.15 0.67 0.15 -0.55 8.24 8.67 2bzeA12 VAL 345 HA 0.12 -0.11 0.51 -0.75 4.13 3.90 2bzeA12 VAL 345 HB 0.34 0.06 0.05 -0.04 2.12 2.53 2bzeA12 VAL 345 HG13 0.24 -0.03 -0.11 -0.04 0.97 1.02 2bzeA12 VAL 345 HG23 0.13 0.10 -0.23 -0.04 0.95 0.90 2bzeA12 SER 346 H 0.01 -0.12 0.25 -0.55 8.46 8.06 2bzeA12 SER 346 HA -0.01 0.19 0.64 -0.75 4.49 4.56 2bzeA12 SER 346 HB2 0.04 0.21 -0.26 -0.04 3.95 3.90 2bzeA12 SER 346 HB3 -0.05 -0.03 -0.01 -0.04 3.93 3.79 2bzeA12 LEU 347 H -0.19 -0.08 0.21 -0.55 8.37 7.76 2bzeA12 LEU 347 HA -0.42 0.38 1.08 -0.75 4.35 4.63 2bzeA12 LEU 347 HB2 -0.10 -0.14 0.16 -0.04 1.64 1.52 2bzeA12 LEU 347 HB3 -0.12 -0.04 0.10 -0.04 1.64 1.54 2bzeA12 LEU 347 HG -0.11 -0.03 -0.09 -0.04 1.64 1.38 2bzeA12 LEU 347 HD13 -0.06 0.02 0.00 -0.04 0.93 0.86 2bzeA12 LEU 347 HD23 -0.12 0.08 -0.05 -0.04 0.89 0.76 2bzeA12 PRO 348 HA 0.16 0.11 0.31 -0.51 4.44 4.51 2bzeA12 PRO 348 HB2 0.03 0.14 -0.20 -0.04 2.28 2.21 2bzeA12 PRO 348 HB3 0.14 0.01 -0.32 -0.04 2.02 1.82 2bzeA12 PRO 348 HG2 -0.02 0.03 -0.07 -0.04 2.03 1.93 2bzeA12 PRO 348 HG3 0.02 0.06 -0.30 -0.04 2.03 1.77 2bzeA12 PRO 348 HD2 -0.16 0.14 0.22 -0.04 3.68 3.83 2bzeA12 PRO 348 HD3 -0.45 0.32 0.14 -0.04 3.65 3.61 2bzeA12 GLU 349 H -0.06 0.08 -0.49 -0.55 8.60 7.59 2bzeA12 GLU 349 HA 0.02 0.16 0.36 -0.75 4.29 4.07 2bzeA12 GLU 349 HB2 -0.03 -0.04 0.04 -0.04 2.09 2.02 2bzeA12 GLU 349 HB3 -0.01 0.09 0.00 -0.04 1.99 2.03 2bzeA12 GLU 349 HG2 -0.01 0.07 -0.00 -0.04 2.34 2.36 2bzeA12 GLU 349 HG3 -0.03 -0.08 0.01 -0.04 2.34 2.20 2bzeA12 GLU 350 H -0.02 0.29 -0.23 -0.55 8.60 8.09 2bzeA12 GLU 350 HA 0.01 0.14 0.36 -0.75 4.29 4.05 2bzeA12 GLU 350 HB2 0.03 0.09 0.17 -0.04 2.09 2.34 2bzeA12 GLU 350 HB3 0.03 0.03 0.06 -0.04 1.99 2.07 2bzeA12 GLU 350 HG2 -0.00 0.08 0.01 -0.04 2.34 2.39 2bzeA12 GLU 350 HG3 -0.03 -0.11 0.07 -0.04 2.34 2.22 2bzeA12 LEU 351 H 0.00 0.26 -0.17 -0.55 8.37 7.91 2bzeA12 LEU 351 HA -0.15 0.15 0.50 -0.75 4.35 4.09 2bzeA12 LEU 351 HB2 -0.13 -0.03 0.04 -0.04 1.64 1.48 2bzeA12 LEU 351 HB3 -0.77 0.03 -0.04 -0.04 1.64 0.82 2bzeA12 LEU 351 HG -0.19 -0.04 -0.10 -0.04 1.64 1.27 2bzeA12 LEU 351 HD13 -1.87 0.01 -0.09 -0.04 0.93 -1.07 2bzeA12 LEU 351 HD23 -0.91 0.02 -0.09 -0.04 0.89 -0.13 2bzeA12 ASN 352 H 0.03 0.10 -0.66 -0.55 8.53 7.45 2bzeA12 ASN 352 HA 0.21 0.09 0.62 -0.75 4.76 4.93 2bzeA12 ASN 352 HB2 0.07 -0.01 0.19 -0.04 2.88 3.09 2bzeA12 ASN 352 HB3 0.06 0.02 0.00 -0.04 2.79 2.84 2bzeA12 ASN 352 HD21 0.07 -0.05 -0.16 -0.04 7.03 6.85 2bzeA12 ASN 352 HD22 0.11 0.20 0.05 -0.04 7.74 8.05 2bzeA12 ARG 353 H 0.04 0.33 -0.15 -0.55 8.46 8.13 2bzeA12 ARG 353 HA 0.05 0.14 0.68 -0.75 4.34 4.46 2bzeA12 ARG 353 HB2 0.05 -0.01 0.07 -0.04 1.90 1.97 2bzeA12 ARG 353 HB3 0.03 -0.02 0.11 -0.04 1.80 1.88 2bzeA12 ARG 353 HG2 0.03 0.03 0.28 -0.04 1.67 1.97 2bzeA12 ARG 353 HG3 0.05 0.05 0.06 -0.04 1.67 1.79 2bzeA12 ARG 353 HD2 0.03 -0.10 0.02 -0.04 3.22 3.12 2bzeA12 ARG 353 HD3 0.04 0.01 -0.02 -0.04 3.22 3.20 2bzeA12 VAL 354 H 0.06 0.26 -0.19 -0.55 8.24 7.83 2bzeA12 VAL 354 HA 0.11 0.17 0.67 -0.75 4.13 4.32 2bzeA12 VAL 354 HB 0.16 -0.03 0.16 -0.04 2.12 2.37 2bzeA12 VAL 354 HG13 0.10 -0.03 0.03 -0.04 0.97 1.03 2bzeA12 VAL 354 HG23 0.14 0.05 0.02 -0.04 0.95 1.11 2bzeA12 ARG 355 H 0.11 -0.05 -0.70 -0.55 8.46 7.27 2bzeA12 ARG 355 HA 0.21 0.25 0.57 -0.75 4.34 4.62 2bzeA12 ARG 355 HB2 0.38 0.02 0.14 -0.04 1.90 2.40 2bzeA12 ARG 355 HB3 0.12 0.21 0.15 -0.04 1.80 2.24 2bzeA12 ARG 355 HG2 0.00 -0.04 -0.53 -0.04 1.67 1.06 2bzeA12 ARG 355 HG3 0.10 -0.08 -0.05 -0.04 1.67 1.61 2bzeA12 ARG 355 HD2 -0.22 0.21 -0.13 -0.04 3.22 3.04 2bzeA12 ARG 355 HD3 -0.24 -0.19 -0.04 -0.04 3.22 2.71 2bzeA12 LEU 356 H 0.09 0.56 0.48 -0.55 8.37 8.96 2bzeA12 LEU 356 HA -0.06 0.17 0.98 -0.75 4.35 4.68 2bzeA12 LEU 356 HB2 0.01 -0.01 0.03 -0.04 1.64 1.62 2bzeA12 LEU 356 HB3 -0.11 -0.09 -0.00 -0.04 1.64 1.40 2bzeA12 LEU 356 HG 0.10 0.24 -0.27 -0.04 1.64 1.66 2bzeA12 LEU 356 HD13 0.16 -0.01 -0.12 -0.04 0.93 0.92 2bzeA12 LEU 356 HD23 0.04 0.01 -0.04 -0.04 0.89 0.86 2bzeA12 SER 357 H -0.18 0.15 0.18 -0.55 8.46 8.06 2bzeA12 SER 357 HA -0.13 0.36 0.95 -0.75 4.49 4.92 2bzeA12 SER 357 HB2 -0.11 -0.06 0.08 -0.04 3.95 3.81 2bzeA12 SER 357 HB3 -0.12 -0.14 0.13 -0.04 3.93 3.76 2bzeA12 ARG 358 H -0.19 0.38 -0.09 -0.55 8.46 8.01 2bzeA12 ARG 358 HA -0.22 0.03 0.34 -0.75 4.34 3.73 2bzeA12 ARG 358 HB2 -0.30 -0.08 0.04 -0.04 1.90 1.51 2bzeA12 ARG 358 HB3 -0.23 0.35 0.24 -0.04 1.80 2.13 2bzeA12 ARG 358 HG2 -0.29 0.10 0.01 -0.04 1.67 1.45 2bzeA12 ARG 358 HG3 -0.76 -0.18 0.02 -0.04 1.67 0.72 2bzeA12 ARG 358 HD2 -0.27 0.17 0.08 -0.04 3.22 3.15 2bzeA12 ARG 358 HD3 -0.32 -0.06 0.06 -0.04 3.22 2.86 2bzeA12 HIS 359 H -0.23 0.15 -0.22 -0.55 8.41 7.56 2bzeA12 HIS 359 HA -0.14 0.09 0.35 -0.75 4.63 4.17 2bzeA12 HIS 359 HB2 -0.14 0.01 0.05 -0.04 3.26 3.14 2bzeA12 HIS 359 HB3 -0.13 0.07 0.03 -0.04 3.20 3.13 2bzeA12 HIS 359 HD2 -0.09 0.01 0.04 -0.04 6.97 6.88 2bzeA12 HIS 359 HE1 -0.05 0.02 0.01 -0.04 7.75 7.68 2bzeA12 LYS 360 H -0.27 0.21 -0.37 -0.55 8.42 7.45 2bzeA12 LYS 360 HA -0.62 0.14 0.50 -0.75 4.32 3.58 2bzeA12 LYS 360 HB2 -0.64 0.06 0.14 -0.04 1.87 1.39 2bzeA12 LYS 360 HB3 -1.01 0.08 0.07 -0.04 1.79 0.89 2bzeA12 LYS 360 HG2 -0.24 0.02 -0.01 -0.04 1.46 1.18 2bzeA12 LYS 360 HG3 -0.24 -0.12 0.08 -0.04 1.46 1.14 2bzeA12 LYS 360 HD2 -0.11 0.07 0.03 -0.04 1.69 1.64 2bzeA12 LYS 360 HD3 -0.18 -0.09 0.18 -0.04 1.68 1.54 2bzeA12 LYS 360 HE2 -0.19 -0.01 0.02 -0.04 2.99 2.77 2bzeA12 LYS 360 HE3 -0.10 -0.05 0.01 -0.04 2.99 2.81 2bzeA12 LEU 361 H -0.48 0.40 -0.08 -0.55 8.37 7.66 2bzeA12 LEU 361 HA -0.75 0.06 0.34 -0.75 4.35 3.25 2bzeA12 LEU 361 HB2 -0.27 0.10 0.10 -0.04 1.64 1.52 2bzeA12 LEU 361 HB3 -0.43 -0.03 -0.05 -0.04 1.64 1.09 2bzeA12 LEU 361 HG -0.35 0.19 -0.08 -0.04 1.64 1.35 2bzeA12 LEU 361 HD13 -0.13 -0.01 -0.16 -0.04 0.93 0.58 2bzeA12 LEU 361 HD23 -0.48 0.00 -0.14 -0.04 0.89 0.23 2bzeA12 GLU 362 H -0.23 0.67 -0.07 -0.55 8.60 8.43 2bzeA12 GLU 362 HA -0.00 0.01 0.30 -0.75 4.29 3.85 2bzeA12 GLU 362 HB2 -0.10 0.14 0.11 -0.04 2.09 2.19 2bzeA12 GLU 362 HB3 -0.05 0.13 0.14 -0.04 1.99 2.17 2bzeA12 GLU 362 HG2 0.04 0.06 -0.14 -0.04 2.34 2.25 2bzeA12 GLU 362 HG3 0.02 0.01 0.03 -0.04 2.34 2.35 2bzeA12 ARG 363 H -0.23 0.33 -0.51 -0.55 8.46 7.50 2bzeA12 ARG 363 HA 0.11 0.09 0.47 -0.75 4.34 4.25 2bzeA12 ARG 363 HB2 0.12 -0.04 0.12 -0.04 1.90 2.05 2bzeA12 ARG 363 HB3 -0.03 -0.00 0.11 -0.04 1.80 1.83 2bzeA12 ARG 363 HG2 -0.39 0.03 0.24 -0.04 1.67 1.50 2bzeA12 ARG 363 HG3 -0.57 0.14 0.02 -0.04 1.67 1.22 2bzeA12 ARG 363 HD2 0.05 -0.02 0.04 -0.04 3.22 3.25 2bzeA12 ARG 363 HD3 0.22 -0.02 0.00 -0.04 3.22 3.39 2bzeA12 TRP 364 H -0.12 0.32 -0.38 -0.55 7.97 7.24 2bzeA12 TRP 364 HA -0.16 0.14 0.75 -0.75 4.62 4.59 2bzeA12 TRP 364 HB2 -0.15 -0.03 0.05 -0.04 3.23 3.06 2bzeA12 TRP 364 HB3 -0.11 0.04 0.21 -0.04 3.23 3.33 2bzeA12 TRP 364 HD1 -0.05 0.01 -0.26 -0.04 7.22 6.88 2bzeA12 TRP 364 HE1 0.01 -0.01 -0.20 -0.04 10.20 9.96 2bzeA12 TRP 364 HE3 -0.24 -0.11 -0.09 -0.04 7.59 7.11 2bzeA12 TRP 364 HZ2 0.02 0.02 -0.03 -0.04 7.44 7.41 2bzeA12 TRP 364 HZ3 -0.03 -0.01 -0.12 -0.04 7.13 6.92 2bzeA12 TRP 364 HH2 0.01 0.04 -0.02 -0.04 7.19 7.18 2bzeA12 CYS 365 H 0.15 0.24 -0.72 -0.55 8.50 7.63 2bzeA12 CYS 365 HA 0.32 0.07 0.66 -0.75 4.58 4.87 2bzeA12 CYS 365 HB2 0.15 0.06 -0.02 -0.04 2.97 3.12 2bzeA12 CYS 365 HB3 0.12 0.16 0.03 -0.04 2.97 3.24 2bzeA12 HIS 366 H 0.21 0.21 -0.34 -0.55 8.41 7.95 2bzeA12 HIS 366 HA 0.05 0.17 0.85 -0.75 4.63 4.95 2bzeA12 HIS 366 HB2 0.04 -0.02 0.09 -0.04 3.26 3.33 2bzeA12 HIS 366 HB3 0.05 0.03 0.08 -0.04 3.20 3.31 2bzeA12 HIS 366 HD2 0.05 -0.03 -0.11 -0.04 6.97 6.83 2bzeA12 HIS 366 HE1 0.11 -0.02 0.08 -0.04 7.75 7.88 2bzeA12 MET 367 H -0.42 0.08 -0.27 -0.55 8.47 7.31 2bzeA12 MET 367 HA -0.14 0.21 0.75 -0.75 4.52 4.59 2bzeA12 MET 367 HB2 -0.42 -0.05 0.09 -0.04 2.15 1.73 2bzeA12 MET 367 HB3 -0.24 0.02 0.01 -0.04 2.03 1.79 2bzeA12 MET 367 HG2 -1.20 0.01 0.10 -0.04 2.63 1.50 2bzeA12 MET 367 HG3 -0.44 -0.04 0.24 -0.04 2.56 2.29 2bzeA12 MET 367 HE3 0.17 0.01 0.03 -0.04 2.10 2.26 2bzeA12 PRO 368 HA -0.02 0.22 0.75 -0.51 4.44 4.88 2bzeA12 PRO 368 HB2 -0.26 -0.10 0.19 -0.04 2.28 2.06 2bzeA12 PRO 368 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 2bzeA12 PRO 368 HG2 -0.04 -0.03 0.05 -0.04 2.03 1.96 2bzeA12 PRO 368 HG3 0.02 0.26 -0.14 -0.04 2.03 2.13 2bzeA12 PRO 368 HD2 -0.04 0.04 -0.00 -0.04 3.68 3.63 2bzeA12 PRO 368 HD3 -0.04 0.37 -0.50 -0.04 3.65 3.44 2bzeA12 PHE 369 H -0.80 0.53 0.09 -0.55 8.34 7.61 2bzeA12 PHE 369 HA -0.13 0.15 0.26 -0.75 4.62 4.15 2bzeA12 PHE 369 HB2 -0.09 -0.05 0.23 -0.04 3.15 3.20 2bzeA12 PHE 369 HB3 -0.08 0.08 0.12 -0.04 3.06 3.13 2bzeA12 PHE 369 HD2 -0.14 -0.04 -0.08 -0.04 7.28 6.98 2bzeA12 PHE 369 HE2 -0.24 -0.01 -0.01 -0.04 7.38 7.09 2bzeA12 PHE 369 HZ -0.18 0.02 0.03 -0.04 7.32 7.15 2bzeA12 PHE 370 H -0.32 0.15 -0.05 -0.55 8.34 7.56 2bzeA12 PHE 370 HA -0.06 0.27 0.51 -0.75 4.62 4.58 2bzeA12 PHE 370 HB2 0.36 0.01 -0.00 -0.04 3.15 3.48 2bzeA12 PHE 370 HB3 0.11 0.13 0.03 -0.04 3.06 3.29 2bzeA12 PHE 370 HD2 0.15 0.08 -0.19 -0.04 7.28 7.27 2bzeA12 PHE 370 HE2 0.09 0.06 -0.19 -0.04 7.38 7.30 2bzeA12 PHE 370 HZ 0.09 -0.02 -0.13 -0.04 7.32 7.21 2bzeA12 ALA 371 H -0.36 0.10 -0.08 -0.55 8.40 7.51 2bzeA12 ALA 371 HA 0.11 0.05 0.23 -0.75 4.34 3.97 2bzeA12 ALA 371 HB3 -0.10 0.02 0.03 -0.04 1.41 1.32 2bzeA12 LYS 372 H 0.04 0.11 -0.56 -0.55 8.42 7.45 2bzeA12 LYS 372 HA 0.03 0.10 0.49 -0.75 4.32 4.19 2bzeA12 LYS 372 HB2 0.01 -0.03 0.03 -0.04 1.87 1.84 2bzeA12 LYS 372 HB3 0.04 0.07 0.07 -0.04 1.79 1.92 2bzeA12 LYS 372 HG2 -0.01 -0.01 -0.03 -0.04 1.46 1.38 2bzeA12 LYS 372 HG3 0.01 0.06 -0.26 -0.04 1.46 1.23 2bzeA12 LYS 372 HD2 0.01 0.02 0.10 -0.04 1.69 1.78 2bzeA12 LYS 372 HD3 0.00 -0.03 0.01 -0.04 1.68 1.62 2bzeA12 LYS 372 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 2bzeA12 LYS 372 HE3 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2bzeA12 THR 373 H 0.09 0.12 -0.08 -0.55 8.28 7.86 2bzeA12 THR 373 HA 0.05 0.08 0.32 -0.75 4.39 4.08 2bzeA12 THR 373 HB 0.05 0.00 0.15 -0.04 4.32 4.48 2bzeA12 THR 373 HG23 0.01 0.00 -0.16 -0.04 1.22 1.03 2bzeA12 VAL 374 H 0.19 0.63 -0.15 -0.55 8.24 8.36 2bzeA12 VAL 374 HA 0.16 0.10 0.30 -0.75 4.13 3.94 2bzeA12 VAL 374 HB 0.17 -0.05 -0.09 -0.04 2.12 2.11 2bzeA12 VAL 374 HG13 0.39 0.03 -0.15 -0.04 0.97 1.19 2bzeA12 VAL 374 HG23 0.28 0.00 -0.24 -0.04 0.95 0.95 2bzeA12 THR 375 H 0.08 0.21 -0.46 -0.55 8.28 7.57 2bzeA12 THR 375 HA 0.01 0.13 0.43 -0.75 4.39 4.21 2bzeA12 THR 375 HB 0.03 0.18 0.22 -0.04 4.32 4.71 2bzeA12 THR 375 HG23 0.01 -0.02 0.03 -0.04 1.22 1.20 2bzeA12 GLY 376 H -0.08 0.68 0.49 -0.55 8.43 8.98 2bzeA12 GLY 376 HA2 -0.04 0.10 0.62 -0.51 4.01 4.18 2bzeA12 GLY 376 HA3 -0.14 -0.06 0.40 -0.51 4.01 3.70 2bzeA12 CYS 377 H -0.08 0.57 -0.13 -0.55 8.50 8.31 2bzeA12 CYS 377 HA -0.01 0.08 0.92 -0.75 4.58 4.82 2bzeA12 CYS 377 HB2 0.05 0.03 0.11 -0.04 2.97 3.11 2bzeA12 CYS 377 HB3 0.09 0.23 0.20 -0.04 2.97 3.45 2bzeA12 PHE 378 H 0.19 0.34 0.11 -0.55 8.34 8.43 2bzeA12 PHE 378 HA -0.04 0.24 1.19 -0.75 4.62 5.26 2bzeA12 PHE 378 HB2 -0.24 -0.00 -0.02 -0.04 3.15 2.84 2bzeA12 PHE 378 HB3 -0.31 -0.00 -0.05 -0.04 3.06 2.66 2bzeA12 PHE 378 HD2 -0.31 -0.02 -0.26 -0.04 7.28 6.65 2bzeA12 PHE 378 HE2 0.06 0.01 -0.05 -0.04 7.38 7.36 2bzeA12 PHE 378 HZ 0.22 0.02 -0.01 -0.04 7.32 7.50 2bzeA12 VAL 379 H 0.15 0.79 0.40 -0.55 8.24 9.03 2bzeA12 VAL 379 HA 0.10 0.22 1.13 -0.75 4.13 4.82 2bzeA12 VAL 379 HB 0.04 0.00 -0.14 -0.04 2.12 1.99 2bzeA12 VAL 379 HG13 0.05 0.04 -0.14 -0.04 0.97 0.87 2bzeA12 VAL 379 HG23 -0.02 0.03 -0.15 -0.04 0.95 0.77 2bzeA12 ARG 380 H -0.04 0.50 0.24 -0.55 8.46 8.60 2bzeA12 ARG 380 HA -0.28 0.13 0.85 -0.75 4.34 4.28 2bzeA12 ARG 380 HB2 -0.61 -0.02 0.06 -0.04 1.90 1.29 2bzeA12 ARG 380 HB3 -0.26 0.15 0.28 -0.04 1.80 1.93 2bzeA12 ARG 380 HG2 -0.50 0.33 -0.21 -0.04 1.67 1.25 2bzeA12 ARG 380 HG3 -0.34 -0.11 -0.20 -0.04 1.67 0.97 2bzeA12 ARG 380 HD2 -0.85 0.05 -0.11 -0.04 3.22 2.27 2bzeA12 ARG 380 HD3 -2.03 -0.10 -0.29 -0.04 3.22 0.76 2bzeA12 ILE 381 H -0.01 0.53 0.23 -0.55 8.25 8.46 2bzeA12 ILE 381 HA -0.10 0.17 1.05 -0.75 4.18 4.54 2bzeA12 ILE 381 HB -0.16 -0.02 -0.16 -0.04 1.89 1.50 2bzeA12 ILE 381 HG12 -1.35 -0.01 -0.20 -0.04 1.49 -0.12 2bzeA12 ILE 381 HG13 -0.69 0.04 -0.38 -0.04 1.21 0.13 2bzeA12 ILE 381 HG23 -0.21 0.00 -0.13 -0.04 0.93 0.55 2bzeA12 ILE 381 HD13 -0.16 0.03 -0.22 -0.04 0.88 0.48 2bzeA12 GLY 382 H -0.08 0.56 0.28 -0.55 8.43 8.64 2bzeA12 GLY 382 HA2 -0.32 0.03 0.39 -0.51 4.01 3.59 2bzeA12 GLY 382 HA3 -0.20 0.10 1.35 -0.51 4.01 4.75 2bzeA12 ILE 383 H -0.26 0.32 0.06 -0.55 8.25 7.82 2bzeA12 ILE 383 HA -0.23 0.11 0.73 -0.75 4.18 4.04 2bzeA12 ILE 383 HB -0.03 0.01 -0.01 -0.04 1.89 1.81 2bzeA12 ILE 383 HG12 -0.14 -0.03 -0.22 -0.04 1.49 1.06 2bzeA12 ILE 383 HG13 -0.16 0.00 -0.03 -0.04 1.21 0.98 2bzeA12 ILE 383 HG23 -0.27 -0.00 -0.21 -0.04 0.93 0.40 2bzeA12 ILE 383 HD13 0.07 0.00 -0.13 -0.04 0.88 0.77 2bzeA12 GLY 384 H -0.13 0.38 0.02 -0.55 8.43 8.16 2bzeA12 GLY 384 HA2 -0.14 0.00 0.36 -0.51 4.01 3.73 2bzeA12 GLY 384 HA3 -0.08 0.03 0.30 -0.51 4.01 3.76 2bzeA12 ASN 385 H -0.19 0.23 0.21 -0.55 8.53 8.23 2bzeA12 ASN 385 HA -0.24 0.01 0.88 -0.75 4.76 4.66 2bzeA12 ASN 385 HB2 -0.07 0.34 -0.16 -0.04 2.88 2.95 2bzeA12 ASN 385 HB3 -0.11 -0.06 -0.24 -0.04 2.79 2.34 2bzeA12 ASN 385 HD21 -0.02 0.47 -0.12 -0.04 7.03 7.32 2bzeA12 ASN 385 HD22 -0.01 -0.10 -0.07 -0.04 7.74 7.52 2bzeA12 HIS 386 H -0.11 0.21 0.12 -0.55 8.41 8.08 2bzeA12 HIS 386 HA -0.01 0.22 0.90 -0.75 4.63 4.99 2bzeA12 HIS 386 HB2 -0.01 -0.02 0.05 -0.04 3.26 3.24 2bzeA12 HIS 386 HB3 -0.01 -0.01 0.19 -0.04 3.20 3.33 2bzeA12 HIS 386 HD2 -0.01 0.04 -0.02 -0.04 6.97 6.94 2bzeA12 HIS 386 HE1 -0.02 -0.03 -0.07 -0.04 7.75 7.58 2bzeA12 ASN 387 H 0.00 0.37 -0.05 -0.55 8.53 8.31 2bzeA12 ASN 387 HA 0.03 0.14 0.56 -0.75 4.76 4.73 2bzeA12 ASN 387 HB2 0.04 0.10 -0.21 -0.04 2.88 2.77 2bzeA12 ASN 387 HB3 0.02 0.15 -0.04 -0.04 2.79 2.88 2bzeA12 ASN 387 HD21 0.03 0.10 0.07 -0.04 7.03 7.19 2bzeA12 ASN 387 HD22 0.02 -0.00 0.06 -0.04 7.74 7.78 2bzeA12 SER 388 H 0.01 0.13 0.13 -0.55 8.46 8.18 2bzeA12 SER 388 HA -0.00 0.12 0.50 -0.75 4.49 4.35 2bzeA12 SER 388 HB2 0.01 -0.03 0.10 -0.04 3.95 3.98 2bzeA12 SER 388 HB3 0.00 0.03 0.07 -0.04 3.93 3.99 2bzeA12 LYS 389 H 0.00 -0.05 -0.17 -0.55 8.42 7.65 2bzeA12 LYS 389 HA -0.00 0.18 0.64 -0.75 4.32 4.38 2bzeA12 LYS 389 HB2 0.03 0.09 0.05 -0.04 1.87 2.00 2bzeA12 LYS 389 HB3 0.02 -0.04 0.04 -0.04 1.79 1.76 2bzeA12 LYS 389 HG2 0.02 -0.14 0.03 -0.04 1.46 1.32 2bzeA12 LYS 389 HG3 0.02 0.09 -0.19 -0.04 1.46 1.34 2bzeA12 LYS 389 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.65 2bzeA12 LYS 389 HD3 0.03 -0.02 -0.03 -0.04 1.68 1.62 2bzeA12 LYS 389 HE2 0.04 -0.05 -0.02 -0.04 2.99 2.92 2bzeA12 LYS 389 HE3 0.05 0.12 -0.05 -0.04 2.99 3.08 2bzeA12 PRO 390 HA -0.18 0.13 0.51 -0.51 4.44 4.38 2bzeA12 PRO 390 HB2 -0.58 0.03 -0.10 -0.04 2.28 1.59 2bzeA12 PRO 390 HB3 -0.19 0.04 0.05 -0.04 2.02 1.88 2bzeA12 PRO 390 HG2 0.15 -0.02 0.03 -0.04 2.03 2.15 2bzeA12 PRO 390 HG3 0.04 0.03 0.05 -0.04 2.03 2.10 2bzeA12 PRO 390 HD2 0.03 0.02 0.21 -0.04 3.68 3.90 2bzeA12 PRO 390 HD3 -0.02 0.20 0.18 -0.04 3.65 3.97 2bzeA12 VAL 391 H -0.34 0.76 0.27 -0.55 8.24 8.38 2bzeA12 VAL 391 HA -0.04 0.13 0.91 -0.75 4.13 4.38 2bzeA12 VAL 391 HB -0.29 0.18 -0.05 -0.04 2.12 1.93 2bzeA12 VAL 391 HG13 0.06 -0.01 -0.10 -0.04 0.97 0.89 2bzeA12 VAL 391 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 2bzeA12 TYR 392 H 0.13 0.22 0.18 -0.55 8.29 8.27 2bzeA12 TYR 392 HA -0.11 0.09 1.09 -0.75 4.56 4.88 2bzeA12 TYR 392 HB2 -0.05 -0.09 -0.06 -0.04 3.06 2.81 2bzeA12 TYR 392 HB3 -0.11 0.12 -0.01 -0.04 2.98 2.94 2bzeA12 TYR 392 HD2 -0.09 0.01 -0.29 -0.04 7.15 6.73 2bzeA12 TYR 392 HE2 -0.07 0.00 -0.12 -0.04 6.85 6.62 2bzeA12 ARG 393 H 0.02 0.84 0.37 -0.55 8.46 9.15 2bzeA12 ARG 393 HA 0.09 0.09 0.56 -0.75 4.34 4.32 2bzeA12 ARG 393 HB2 -0.22 -0.00 -0.11 -0.04 1.90 1.53 2bzeA12 ARG 393 HB3 -0.52 0.01 0.03 -0.04 1.80 1.29 2bzeA12 ARG 393 HG2 -0.10 0.03 0.08 -0.04 1.67 1.65 2bzeA12 ARG 393 HG3 -0.09 -0.04 -0.43 -0.04 1.67 1.06 2bzeA12 ARG 393 HD2 -0.28 -0.01 -0.12 -0.04 3.22 2.77 2bzeA12 ARG 393 HD3 -1.04 0.02 -0.06 -0.04 3.22 2.09 2bzeA12 VAL 394 H 0.25 0.17 0.11 -0.55 8.24 8.22 2bzeA12 VAL 394 HA 0.32 0.21 0.83 -0.75 4.13 4.74 2bzeA12 VAL 394 HB -0.24 -0.02 0.17 -0.04 2.12 1.99 2bzeA12 VAL 394 HG13 -1.29 0.01 -0.15 -0.04 0.97 -0.50 2bzeA12 VAL 394 HG23 -0.14 -0.00 -0.12 -0.04 0.95 0.65 2bzeA12 ALA 395 H 0.17 0.53 0.27 -0.55 8.40 8.82 2bzeA12 ALA 395 HA 0.27 0.28 0.95 -0.75 4.34 5.09 2bzeA12 ALA 395 HB3 0.11 -0.02 -0.18 -0.04 1.41 1.27 2bzeA12 GLU 396 H 0.17 0.87 0.33 -0.55 8.60 9.42 2bzeA12 GLU 396 HA -0.52 0.16 0.82 -0.75 4.29 4.00 2bzeA12 GLU 396 HB2 -0.07 -0.05 0.10 -0.04 2.09 2.04 2bzeA12 GLU 396 HB3 0.02 0.04 0.20 -0.04 1.99 2.21 2bzeA12 GLU 396 HG2 -0.22 0.06 -0.17 -0.04 2.34 1.96 2bzeA12 GLU 396 HG3 -0.87 0.05 -0.05 -0.04 2.34 1.43 2bzeA12 ILE 397 H -0.24 0.86 0.40 -0.55 8.25 8.72 2bzeA12 ILE 397 HA 0.02 0.12 0.73 -0.75 4.18 4.30 2bzeA12 ILE 397 HB -0.01 0.35 0.13 -0.04 1.89 2.31 2bzeA12 ILE 397 HG12 0.05 -0.05 -0.18 -0.04 1.49 1.28 2bzeA12 ILE 397 HG13 0.00 0.01 -0.14 -0.04 1.21 1.04 2bzeA12 ILE 397 HG23 0.09 -0.07 -0.36 -0.04 0.93 0.54 2bzeA12 ILE 397 HD13 0.06 -0.01 -0.18 -0.04 0.88 0.70 2bzeA12 THR 398 H 0.04 0.84 0.22 -0.55 8.28 8.82 2bzeA12 THR 398 HA 0.01 0.10 1.06 -0.75 4.39 4.81 2bzeA12 THR 398 HB 0.02 -0.04 0.07 -0.04 4.32 4.34 2bzeA12 THR 398 HG23 0.01 0.02 -0.19 -0.04 1.22 1.01 2bzeA12 GLY 399 H 0.04 0.17 -0.12 -0.55 8.43 7.97 2bzeA12 GLY 399 HA2 0.04 0.08 0.16 -0.51 4.01 3.77 2bzeA12 GLY 399 HA3 0.05 0.12 0.34 -0.51 4.01 4.02 2bzeA12 VAL 400 H 0.03 0.20 0.20 -0.55 8.24 8.12 2bzeA12 VAL 400 HA 0.10 0.23 1.11 -0.75 4.13 4.82 2bzeA12 VAL 400 HB -0.03 -0.03 0.08 -0.04 2.12 2.09 2bzeA12 VAL 400 HG13 0.05 0.01 -0.15 -0.04 0.97 0.84 2bzeA12 VAL 400 HG23 0.06 -0.02 -0.21 -0.04 0.95 0.74 2bzeA12 VAL 401 H 0.07 0.95 0.42 -0.55 8.24 9.13 2bzeA12 VAL 401 HA 0.02 0.15 0.86 -0.75 4.13 4.40 2bzeA12 VAL 401 HB 0.02 0.07 0.04 -0.04 2.12 2.21 2bzeA12 VAL 401 HG13 0.03 -0.00 -0.19 -0.04 0.97 0.77 2bzeA12 VAL 401 HG23 0.05 -0.03 -0.28 -0.04 0.95 0.65 2bzeA12 GLU 402 H 0.02 0.15 0.18 -0.55 8.60 8.40 2bzeA12 GLU 402 HA 0.04 0.11 1.17 -0.75 4.29 4.86 2bzeA12 GLU 402 HB2 0.01 -0.02 0.11 -0.04 2.09 2.14 2bzeA12 GLU 402 HB3 0.01 0.16 0.14 -0.04 1.99 2.26 2bzeA12 GLU 402 HG2 0.01 -0.02 -0.09 -0.04 2.34 2.20 2bzeA12 GLU 402 HG3 0.01 -0.05 -0.09 -0.04 2.34 2.17 2bzeA12 THR 403 H 0.04 0.96 0.47 -0.55 8.28 9.21 2bzeA12 THR 403 HA 0.03 0.21 0.88 -0.75 4.39 4.75 2bzeA12 THR 403 HB 0.06 -0.09 0.07 -0.04 4.32 4.32 2bzeA12 THR 403 HG23 0.07 0.00 -0.30 -0.04 1.22 0.95 2bzeA12 ALA 404 H 0.03 0.17 0.10 -0.55 8.40 8.15 2bzeA12 ALA 404 HA 0.01 0.22 0.77 -0.75 4.34 4.59 2bzeA12 ALA 404 HB3 0.01 0.02 0.10 -0.04 1.41 1.50 2bzeA12 LYS 405 H 0.05 0.08 -0.45 -0.55 8.42 7.54 2bzeA12 LYS 405 HA 0.02 0.22 0.91 -0.75 4.32 4.72 2bzeA12 LYS 405 HB2 0.05 -0.00 -0.26 -0.04 1.87 1.61 2bzeA12 LYS 405 HB3 0.10 -0.06 0.04 -0.04 1.79 1.83 2bzeA12 LYS 405 HG2 0.04 0.07 0.00 -0.04 1.46 1.53 2bzeA12 LYS 405 HG3 0.06 -0.02 -0.06 -0.04 1.46 1.40 2bzeA12 LYS 405 HD2 0.08 0.14 -0.63 -0.04 1.69 1.24 2bzeA12 LYS 405 HD3 0.06 0.01 -0.13 -0.04 1.68 1.59 2bzeA12 LYS 405 HE2 0.12 0.01 -0.08 -0.04 2.99 3.00 2bzeA12 LYS 405 HE3 0.20 -0.07 -0.14 -0.04 2.99 2.94 2bzeA12 VAL 406 H -0.02 0.19 0.00 -0.55 8.24 7.86 2bzeA12 VAL 406 HA -0.25 0.18 0.99 -0.75 4.13 4.30 2bzeA12 VAL 406 HB -0.17 -0.13 -0.57 -0.04 2.12 1.21 2bzeA12 VAL 406 HG13 -0.05 0.01 -0.05 -0.04 0.97 0.84 2bzeA12 VAL 406 HG23 -0.18 0.02 -0.29 -0.04 0.95 0.45 2bzeA12 TYR 407 H -0.82 0.31 0.26 -0.55 8.29 7.49 2bzeA12 TYR 407 HA -0.02 0.16 0.68 -0.75 4.56 4.63 2bzeA12 TYR 407 HB2 -0.06 0.06 -0.03 -0.04 3.06 2.99 2bzeA12 TYR 407 HB3 -0.03 0.03 -0.00 -0.04 2.98 2.93 2bzeA12 TYR 407 HD2 -0.00 0.09 -0.15 -0.04 7.15 7.05 2bzeA12 TYR 407 HE2 0.02 0.07 0.04 -0.04 6.85 6.94 2bzeA12 GLN 408 H 0.10 0.15 0.13 -0.55 8.47 8.30 2bzeA12 GLN 408 HA 0.03 0.19 0.84 -0.75 4.36 4.66 2bzeA12 GLN 408 HB2 0.02 -0.01 0.12 -0.04 2.15 2.24 2bzeA12 GLN 408 HB3 0.02 -0.02 0.19 -0.04 2.02 2.17 2bzeA12 GLN 408 HG2 0.01 0.01 0.03 -0.04 2.40 2.41 2bzeA12 GLN 408 HG3 0.01 -0.03 0.01 -0.04 2.39 2.34 2bzeA12 GLN 408 HE21 0.01 -0.04 0.07 -0.04 6.97 6.97 2bzeA12 GLN 408 HE22 0.02 0.18 0.04 -0.04 7.69 7.88 2bzeA12 LEU 409 H 0.07 0.38 0.23 -0.55 8.37 8.50 2bzeA12 LEU 409 HA 0.04 0.14 0.76 -0.75 4.35 4.53 2bzeA12 LEU 409 HB2 0.38 -0.07 -0.12 -0.04 1.64 1.78 2bzeA12 LEU 409 HB3 0.13 0.12 0.02 -0.04 1.64 1.88 2bzeA12 LEU 409 HG 0.02 -0.03 0.11 -0.04 1.64 1.70 2bzeA12 LEU 409 HD13 -0.11 -0.02 -0.04 -0.04 0.93 0.72 2bzeA12 LEU 409 HD23 0.12 -0.00 -0.04 -0.04 0.89 0.93 2bzeA12 GLY 410 H 0.02 0.07 0.10 -0.55 8.43 8.06 2bzeA12 GLY 410 HA2 0.05 0.02 0.24 -0.51 4.01 3.81 2bzeA12 GLY 410 HA3 0.03 0.04 0.50 -0.51 4.01 4.07 2bzeA12 GLY 411 H 0.02 0.06 0.12 -0.55 8.43 8.08 2bzeA12 GLY 411 HA2 0.01 -0.03 0.41 -0.51 4.01 3.89 2bzeA12 GLY 411 HA3 0.02 0.16 0.06 -0.51 4.01 3.74 2bzeA12 THR 412 H 0.03 0.42 -0.15 -0.55 8.28 8.03 2bzeA12 THR 412 HA 0.02 0.11 0.36 -0.75 4.39 4.13 2bzeA12 THR 412 HB 0.05 0.13 -0.02 -0.04 4.32 4.44 2bzeA12 THR 412 HG23 0.06 0.00 -0.10 -0.04 1.22 1.14 2bzeA12 ARG 413 H -0.01 0.23 0.02 -0.55 8.46 8.15 2bzeA12 ARG 413 HA -0.09 0.25 0.96 -0.75 4.34 4.71 2bzeA12 ARG 413 HB2 -0.03 -0.02 0.10 -0.04 1.90 1.92 2bzeA12 ARG 413 HB3 -0.06 -0.01 0.01 -0.04 1.80 1.70 2bzeA12 ARG 413 HG2 -0.02 -0.02 -0.05 -0.04 1.67 1.54 2bzeA12 ARG 413 HG3 -0.04 0.10 0.04 -0.04 1.67 1.73 2bzeA12 ARG 413 HD2 -0.01 0.01 -0.91 -0.04 3.22 2.28 2bzeA12 ARG 413 HD3 -0.01 -0.01 -0.20 -0.04 3.22 2.95 2bzeA12 THR 414 H -0.31 0.33 0.11 -0.55 8.28 7.87 2bzeA12 THR 414 HA -0.11 0.24 1.07 -0.75 4.39 4.84 2bzeA12 THR 414 HB -0.02 0.11 -0.20 -0.04 4.32 4.17 2bzeA12 THR 414 HG23 -0.06 0.00 -0.02 -0.04 1.22 1.09 2bzeA12 ASN 415 H -0.09 0.25 0.11 -0.55 8.53 8.25 2bzeA12 ASN 415 HA -0.16 0.23 0.75 -0.75 4.76 4.83 2bzeA12 ASN 415 HB2 -0.01 0.03 -0.12 -0.04 2.88 2.74 2bzeA12 ASN 415 HB3 -0.06 -0.04 -0.13 -0.04 2.79 2.52 2bzeA12 ASN 415 HD21 0.00 0.41 0.26 -0.04 7.03 7.67 2bzeA12 ASN 415 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.73 2bzeA12 LYS 416 H 0.01 0.19 -0.32 -0.55 8.42 7.75 2bzeA12 LYS 416 HA 0.10 0.17 1.27 -0.75 4.32 5.10 2bzeA12 LYS 416 HB2 0.09 0.18 0.09 -0.04 1.87 2.18 2bzeA12 LYS 416 HB3 0.04 -0.01 -0.11 -0.04 1.79 1.68 2bzeA12 LYS 416 HG2 0.04 0.05 -0.11 -0.04 1.46 1.39 2bzeA12 LYS 416 HG3 0.05 -0.12 -0.10 -0.04 1.46 1.25 2bzeA12 LYS 416 HD2 0.21 -0.08 -0.11 -0.04 1.69 1.66 2bzeA12 LYS 416 HD3 0.23 0.03 -0.29 -0.04 1.68 1.61 2bzeA12 LYS 416 HE2 0.45 -0.01 -0.11 -0.04 2.99 3.28 2bzeA12 LYS 416 HE3 0.12 -0.01 -0.10 -0.04 2.99 2.96 2bzeA12 GLY 417 H 0.12 0.94 0.40 -0.55 8.43 9.34 2bzeA12 GLY 417 HA2 0.14 0.03 0.11 -0.51 4.01 3.78 2bzeA12 GLY 417 HA3 0.18 -0.02 0.87 -0.51 4.01 4.53 2bzeA12 LEU 418 H 0.15 0.27 0.24 -0.55 8.37 8.48 2bzeA12 LEU 418 HA 0.13 0.25 1.04 -0.75 4.35 5.02 2bzeA12 LEU 418 HB2 0.12 -0.06 -0.10 -0.04 1.64 1.57 2bzeA12 LEU 418 HB3 0.11 0.15 -0.04 -0.04 1.64 1.83 2bzeA12 LEU 418 HG 0.11 0.01 -0.13 -0.04 1.64 1.59 2bzeA12 LEU 418 HD13 0.29 0.01 -0.20 -0.04 0.93 1.00 2bzeA12 LEU 418 HD23 0.11 -0.04 -0.08 -0.04 0.89 0.83 2bzeA12 GLN 419 H 0.08 0.60 0.01 -0.55 8.47 8.61 2bzeA12 GLN 419 HA 0.06 0.03 0.88 -0.75 4.36 4.57 2bzeA12 GLN 419 HB2 0.04 -0.08 -0.00 -0.04 2.15 2.07 2bzeA12 GLN 419 HB3 0.05 0.31 0.25 -0.04 2.02 2.59 2bzeA12 GLN 419 HG2 0.03 -0.02 -0.10 -0.04 2.40 2.28 2bzeA12 GLN 419 HG3 0.05 0.11 -0.26 -0.04 2.39 2.25 2bzeA12 GLN 419 HE21 0.00 -0.02 -0.12 -0.04 6.97 6.79 2bzeA12 GLN 419 HE22 0.02 0.02 -0.14 -0.04 7.69 7.55 2bzeA12 LEU 420 H 0.13 0.46 0.26 -0.55 8.37 8.68 2bzeA12 LEU 420 HA 0.11 0.30 0.90 -0.75 4.35 4.90 2bzeA12 LEU 420 HB2 0.39 0.08 0.02 -0.04 1.64 2.09 2bzeA12 LEU 420 HB3 0.17 -0.09 -0.08 -0.04 1.64 1.60 2bzeA12 LEU 420 HG 0.30 -0.01 -0.06 -0.04 1.64 1.83 2bzeA12 LEU 420 HD13 0.05 -0.01 -0.17 -0.04 0.93 0.75 2bzeA12 LEU 420 HD23 0.10 -0.01 -0.43 -0.04 0.89 0.51 2bzeA12 ARG 421 H 0.11 0.58 0.29 -0.55 8.46 8.89 2bzeA12 ARG 421 HA 0.16 0.52 0.99 -0.75 4.34 5.25 2bzeA12 ARG 421 HB2 0.08 0.00 -0.09 -0.04 1.90 1.86 2bzeA12 ARG 421 HB3 0.09 -0.04 0.09 -0.04 1.80 1.89 2bzeA12 ARG 421 HG2 0.12 -0.05 -0.11 -0.04 1.67 1.58 2bzeA12 ARG 421 HG3 0.12 -0.05 -0.15 -0.04 1.67 1.55 2bzeA12 ARG 421 HD2 0.06 0.05 -0.02 -0.04 3.22 3.27 2bzeA12 ARG 421 HD3 0.06 -0.05 -0.15 -0.04 3.22 3.03 2bzeA12 HIS 422 H 0.26 0.44 0.08 -0.55 8.41 8.64 2bzeA12 HIS 422 HA 0.34 0.16 0.99 -0.75 4.63 5.37 2bzeA12 HIS 422 HB2 0.17 -0.03 -0.08 -0.04 3.26 3.29 2bzeA12 HIS 422 HB3 0.15 -0.01 0.10 -0.04 3.20 3.41 2bzeA12 HIS 422 HD2 0.12 0.01 -0.05 -0.04 6.97 7.00 2bzeA12 HIS 422 HE1 0.25 -0.13 -0.17 -0.04 7.75 7.66 2bzeA12 GLY 423 H 0.20 0.17 0.02 -0.55 8.43 8.28 2bzeA12 GLY 423 HA2 -0.13 0.06 0.12 -0.51 4.01 3.55 2bzeA12 GLY 423 HA3 -0.09 0.01 0.13 -0.51 4.01 3.55 2bzeA12 ASN 424 H -0.01 0.26 0.02 -0.55 8.53 8.25 2bzeA12 ASN 424 HA 0.04 0.20 0.95 -0.75 4.76 5.20 2bzeA12 ASN 424 HB2 -0.00 0.01 0.19 -0.04 2.88 3.04 2bzeA12 ASN 424 HB3 0.02 -0.01 0.19 -0.04 2.79 2.94 2bzeA12 ASN 424 HD21 0.01 -0.02 -0.30 -0.04 7.03 6.68 2bzeA12 ASN 424 HD22 -0.00 0.02 -0.07 -0.04 7.74 7.65 2bzeA12 ASP 425 H 0.10 0.32 -0.59 -0.55 8.40 7.68 2bzeA12 ASP 425 HA 0.08 0.10 0.28 -0.75 4.63 4.33 2bzeA12 ASP 425 HB2 0.17 0.19 -0.02 -0.04 2.71 3.01 2bzeA12 ASP 425 HB3 0.21 -0.29 0.11 -0.04 2.70 2.69 2bzeA12 GLN 426 H 0.06 0.21 0.01 -0.55 8.47 8.19 2bzeA12 GLN 426 HA 0.09 0.43 1.29 -0.75 4.36 5.42 2bzeA12 GLN 426 HB2 0.05 -0.03 -0.12 -0.04 2.15 2.01 2bzeA12 GLN 426 HB3 0.03 -0.03 0.10 -0.04 2.02 2.08 2bzeA12 GLN 426 HG2 0.03 -0.04 -0.19 -0.04 2.40 2.16 2bzeA12 GLN 426 HG3 0.05 0.09 -0.08 -0.04 2.39 2.42 2bzeA12 GLN 426 HE21 0.03 -0.01 -0.08 -0.04 6.97 6.87 2bzeA12 GLN 426 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.61 2bzeA12 ARG 427 H 0.08 0.88 0.29 -0.55 8.46 9.15 2bzeA12 ARG 427 HA -0.06 0.08 0.65 -0.75 4.34 4.25 2bzeA12 ARG 427 HB2 -0.03 0.07 -0.25 -0.04 1.90 1.65 2bzeA12 ARG 427 HB3 0.05 -0.03 -0.16 -0.04 1.80 1.62 2bzeA12 ARG 427 HG2 -0.77 0.16 -0.25 -0.04 1.67 0.77 2bzeA12 ARG 427 HG3 -0.26 -0.03 0.07 -0.04 1.67 1.40 2bzeA12 ARG 427 HD2 -0.12 -0.04 -0.14 -0.04 3.22 2.87 2bzeA12 ARG 427 HD3 -0.43 -0.00 -0.06 -0.04 3.22 2.69 2bzeA12 VAL 428 H -0.17 0.15 0.14 -0.55 8.24 7.81 2bzeA12 VAL 428 HA 0.02 0.13 0.90 -0.75 4.13 4.42 2bzeA12 VAL 428 HB -0.01 0.00 -0.05 -0.04 2.12 2.02 2bzeA12 VAL 428 HG13 -0.09 -0.01 0.01 -0.04 0.97 0.84 2bzeA12 VAL 428 HG23 0.03 0.04 -0.35 -0.04 0.95 0.64 2bzeA12 PHE 429 H 0.16 0.56 0.29 -0.55 8.34 8.80 2bzeA12 PHE 429 HA -0.01 0.14 0.75 -0.75 4.62 4.74 2bzeA12 PHE 429 HB2 0.01 -0.01 -0.02 -0.04 3.15 3.09 2bzeA12 PHE 429 HB3 0.02 0.03 -0.04 -0.04 3.06 3.03 2bzeA12 PHE 429 HD2 -0.21 -0.01 -0.14 -0.04 7.28 6.88 2bzeA12 PHE 429 HE2 -0.17 -0.00 -0.16 -0.04 7.38 7.01 2bzeA12 PHE 429 HZ -0.08 0.00 -0.15 -0.04 7.32 7.04 2bzeA12 ARG 430 H 0.33 0.16 0.11 -0.55 8.46 8.51 2bzeA12 ARG 430 HA 0.15 0.21 0.86 -0.75 4.34 4.81 2bzeA12 ARG 430 HB2 0.08 -0.02 0.08 -0.04 1.90 2.00 2bzeA12 ARG 430 HB3 -0.31 -0.02 0.14 -0.04 1.80 1.56 2bzeA12 ARG 430 HG2 0.38 0.13 -0.04 -0.04 1.67 2.09 2bzeA12 ARG 430 HG3 0.23 0.03 -0.26 -0.04 1.67 1.63 2bzeA12 ARG 430 HD2 0.14 0.02 -0.11 -0.04 3.22 3.23 2bzeA12 ARG 430 HD3 0.17 -0.10 -0.07 -0.04 3.22 3.19 2bzeA12 LEU 431 H -0.07 0.35 0.24 -0.55 8.37 8.35 2bzeA12 LEU 431 HA -0.08 0.07 0.30 -0.75 4.35 3.88 2bzeA12 LEU 431 HB2 -0.07 0.03 0.12 -0.04 1.64 1.68 2bzeA12 LEU 431 HB3 -0.11 0.02 0.05 -0.04 1.64 1.56 2bzeA12 LEU 431 HG -0.06 -0.03 -0.01 -0.04 1.64 1.50 2bzeA12 LEU 431 HD13 0.20 0.04 -0.00 -0.04 0.93 1.12 2bzeA12 LEU 431 HD23 0.13 0.02 -0.13 -0.04 0.89 0.86 2bzeA12 GLU 432 H -0.73 0.04 -0.44 -0.55 8.60 6.93 2bzeA12 GLU 432 HA -0.36 0.09 0.33 -0.75 4.29 3.61 2bzeA12 GLU 432 HB2 -0.48 0.07 0.05 -0.04 2.09 1.68 2bzeA12 GLU 432 HB3 -0.70 -0.01 0.03 -0.04 1.99 1.27 2bzeA12 GLU 432 HG2 -0.54 -0.17 -0.08 -0.04 2.34 1.52 2bzeA12 GLU 432 HG3 -1.00 0.08 -0.15 -0.04 2.34 1.23 2bzeA12 PHE 433 H -0.04 0.44 -0.27 -0.55 8.34 7.92 2bzeA12 PHE 433 HA -0.10 0.18 0.75 -0.75 4.62 4.69 2bzeA12 PHE 433 HB2 0.01 0.03 0.07 -0.04 3.15 3.22 2bzeA12 PHE 433 HB3 -0.09 0.10 0.20 -0.04 3.06 3.24 2bzeA12 PHE 433 HD2 -0.01 -0.03 0.10 -0.04 7.28 7.30 2bzeA12 PHE 433 HE2 -0.00 -0.01 0.01 -0.04 7.38 7.34 2bzeA12 PHE 433 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 2bzeA12 VAL 434 H -0.08 0.27 -0.36 -0.55 8.24 7.52 2bzeA12 VAL 434 HA -0.05 0.11 0.72 -0.75 4.13 4.15 2bzeA12 VAL 434 HB -0.13 0.06 0.20 -0.04 2.12 2.21 2bzeA12 VAL 434 HG13 -0.10 -0.01 -0.09 -0.04 0.97 0.73 2bzeA12 VAL 434 HG23 -0.02 0.00 -0.14 -0.04 0.95 0.74 2bzeA12 SER 435 H -0.05 0.65 0.44 -0.55 8.46 8.95 2bzeA12 SER 435 HA -0.03 0.05 0.57 -0.75 4.49 4.32 2bzeA12 SER 435 HB2 -0.13 0.10 0.06 -0.04 3.95 3.94 2bzeA12 SER 435 HB3 0.00 -0.11 0.07 -0.04 3.93 3.85 2bzeA12 ASN 436 H -0.06 0.16 0.24 -0.55 8.53 8.31 2bzeA12 ASN 436 HA -0.08 0.11 0.85 -0.75 4.76 4.88 2bzeA12 ASN 436 HB2 0.08 0.03 0.13 -0.04 2.88 3.07 2bzeA12 ASN 436 HB3 0.04 -0.09 0.11 -0.04 2.79 2.81 2bzeA12 ASN 436 HD21 -0.04 0.03 0.12 -0.04 7.03 7.09 2bzeA12 ASN 436 HD22 0.03 0.05 0.06 -0.04 7.74 7.83 2bzeA12 GLN 437 H -0.11 -0.10 -0.01 -0.55 8.47 7.70 2bzeA12 GLN 437 HA -0.11 0.14 0.64 -0.75 4.36 4.27 2bzeA12 GLN 437 HB2 -0.22 0.04 0.07 -0.04 2.15 2.00 2bzeA12 GLN 437 HB3 -0.12 0.01 0.08 -0.04 2.02 1.95 2bzeA12 GLN 437 HG2 -0.37 0.03 -0.10 -0.04 2.40 1.92 2bzeA12 GLN 437 HG3 -0.34 0.06 -0.04 -0.04 2.39 2.02 2bzeA12 GLN 437 HE21 0.25 0.06 -0.02 -0.04 6.97 7.22 2bzeA12 GLN 437 HE22 0.10 0.04 0.03 -0.04 7.69 7.82 2bzeA12 GLU 438 H -0.16 0.06 0.09 -0.55 8.60 8.05 2bzeA12 GLU 438 HA -0.25 0.25 0.58 -0.75 4.29 4.12 2bzeA12 GLU 438 HB2 -0.01 -0.07 0.14 -0.04 2.09 2.10 2bzeA12 GLU 438 HB3 -0.06 0.07 -0.00 -0.04 1.99 1.96 2bzeA12 GLU 438 HG2 -0.07 -0.07 0.06 -0.04 2.34 2.22 2bzeA12 GLU 438 HG3 -0.05 0.09 -0.13 -0.04 2.34 2.21 2bzeA12 PHE 439 H 0.05 0.14 0.09 -0.55 8.34 8.06 2bzeA12 PHE 439 HA -0.07 0.10 0.57 -0.75 4.62 4.46 2bzeA12 PHE 439 HB2 -0.02 0.05 0.00 -0.04 3.15 3.15 2bzeA12 PHE 439 HB3 0.02 -0.05 -0.00 -0.04 3.06 2.99 2bzeA12 PHE 439 HD2 -0.05 -0.04 -0.14 -0.04 7.28 7.01 2bzeA12 PHE 439 HE2 -0.07 0.07 -0.22 -0.04 7.38 7.12 2bzeA12 PHE 439 HZ -0.07 0.25 -0.42 -0.04 7.32 7.03 2bzeA12 THR 440 H 0.20 0.17 0.19 -0.55 8.28 8.29 2bzeA12 THR 440 HA 0.07 0.26 0.70 -0.75 4.39 4.66 2bzeA12 THR 440 HB 0.01 0.20 -0.09 -0.04 4.32 4.39 2bzeA12 THR 440 HG23 0.04 -0.03 -0.05 -0.04 1.22 1.14 2bzeA12 GLU 441 H 0.05 0.26 0.17 -0.55 8.60 8.53 2bzeA12 GLU 441 HA 0.08 0.09 0.33 -0.75 4.29 4.03 2bzeA12 GLU 441 HB2 0.02 0.10 0.09 -0.04 2.09 2.26 2bzeA12 GLU 441 HB3 -0.01 0.05 0.16 -0.04 1.99 2.15 2bzeA12 GLU 441 HG2 0.03 -0.06 0.18 -0.04 2.34 2.44 2bzeA12 GLU 441 HG3 0.04 0.02 0.03 -0.04 2.34 2.39 2bzeA12 SER 442 H 0.08 0.11 -0.10 -0.55 8.46 8.00 2bzeA12 SER 442 HA 0.09 0.14 0.41 -0.75 4.49 4.38 2bzeA12 SER 442 HB2 0.06 0.04 0.09 -0.04 3.95 4.10 2bzeA12 SER 442 HB3 0.08 -0.01 0.04 -0.04 3.93 4.00 2bzeA12 GLU 443 H 0.15 0.07 -0.38 -0.55 8.60 7.89 2bzeA12 GLU 443 HA 0.18 0.17 0.41 -0.75 4.29 4.28 2bzeA12 GLU 443 HB2 0.29 0.04 0.14 -0.04 2.09 2.51 2bzeA12 GLU 443 HB3 0.30 0.05 -0.06 -0.04 1.99 2.23 2bzeA12 GLU 443 HG2 0.11 -0.14 0.01 -0.04 2.34 2.28 2bzeA12 GLU 443 HG3 0.09 0.06 -0.00 -0.04 2.34 2.44 2bzeA12 PHE 444 H 0.28 0.42 -0.06 -0.55 8.34 8.43 2bzeA12 PHE 444 HA 0.10 0.04 0.35 -0.75 4.62 4.36 2bzeA12 PHE 444 HB2 0.01 -0.03 0.01 -0.04 3.15 3.10 2bzeA12 PHE 444 HB3 0.06 0.16 0.08 -0.04 3.06 3.32 2bzeA12 PHE 444 HD2 -0.03 -0.01 -0.29 -0.04 7.28 6.91 2bzeA12 PHE 444 HE2 -0.02 0.07 -0.20 -0.04 7.38 7.19 2bzeA12 PHE 444 HZ 0.18 0.03 -0.61 -0.04 7.32 6.87 2bzeA12 MET 445 H 0.27 0.56 -0.17 -0.55 8.47 8.58 2bzeA12 MET 445 HA 0.19 0.04 0.39 -0.75 4.52 4.38 2bzeA12 MET 445 HB2 0.12 0.08 0.15 -0.04 2.15 2.46 2bzeA12 MET 445 HB3 0.08 0.00 0.05 -0.04 2.03 2.11 2bzeA12 MET 445 HG2 0.15 0.18 0.11 -0.04 2.63 3.02 2bzeA12 MET 445 HG3 0.07 -0.03 0.01 -0.04 2.56 2.57 2bzeA12 MET 445 HE3 0.01 0.00 0.03 -0.04 2.10 2.10 2bzeA12 LYS 446 H 0.17 0.39 -0.27 -0.55 8.42 8.16 2bzeA12 LYS 446 HA 0.13 0.04 0.43 -0.75 4.32 4.16 2bzeA12 LYS 446 HB2 0.27 0.14 0.21 -0.04 1.87 2.45 2bzeA12 LYS 446 HB3 0.27 -0.02 0.05 -0.04 1.79 2.05 2bzeA12 LYS 446 HG2 0.12 -0.04 0.08 -0.04 1.46 1.58 2bzeA12 LYS 446 HG3 0.14 0.39 0.23 -0.04 1.46 2.18 2bzeA12 LYS 446 HD2 0.14 -0.01 0.10 -0.04 1.69 1.87 2bzeA12 LYS 446 HD3 0.12 -0.00 0.05 -0.04 1.68 1.80 2bzeA12 LYS 446 HE2 0.09 0.02 0.02 -0.04 2.99 3.08 2bzeA12 LYS 446 HE3 0.09 -0.01 0.00 -0.04 2.99 3.03 2bzeA12 TRP 447 H 0.30 0.39 -0.24 -0.55 7.97 7.87 2bzeA12 TRP 447 HA -0.33 0.08 0.52 -0.75 4.62 4.13 2bzeA12 TRP 447 HB2 0.01 -0.05 0.18 -0.04 3.23 3.32 2bzeA12 TRP 447 HB3 -0.33 0.14 0.22 -0.04 3.23 3.22 2bzeA12 TRP 447 HD1 -0.16 0.05 0.13 -0.04 7.22 7.19 2bzeA12 TRP 447 HE1 0.12 0.01 0.02 -0.04 10.20 10.30 2bzeA12 TRP 447 HE3 -1.23 0.07 -0.01 -0.04 7.59 6.38 2bzeA12 TRP 447 HZ2 0.01 0.06 -0.02 -0.04 7.44 7.45 2bzeA12 TRP 447 HZ3 -0.84 -0.01 -0.10 -0.04 7.13 6.13 2bzeA12 TRP 447 HH2 -0.32 -0.02 0.02 -0.04 7.19 6.83 2bzeA12 LYS 448 H -0.02 0.70 0.03 -0.55 8.42 8.58 2bzeA12 LYS 448 HA -0.66 0.02 0.46 -0.75 4.32 3.38 2bzeA12 LYS 448 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.90 2bzeA12 LYS 448 HB3 0.03 0.06 0.24 -0.04 1.79 2.07 2bzeA12 LYS 448 HG2 -0.01 -0.03 0.01 -0.04 1.46 1.39 2bzeA12 LYS 448 HG3 -0.11 0.04 -0.20 -0.04 1.46 1.16 2bzeA12 LYS 448 HD2 -0.13 0.00 -0.06 -0.04 1.69 1.47 2bzeA12 LYS 448 HD3 -0.14 -0.06 0.05 -0.04 1.68 1.49 2bzeA12 LYS 448 HE2 -0.01 0.01 0.02 -0.04 2.99 2.98 2bzeA12 LYS 448 HE3 0.01 0.00 0.04 -0.04 2.99 3.00 2bzeA12 GLU 449 H -0.07 0.60 -0.21 -0.55 8.60 8.38 2bzeA12 GLU 449 HA -0.06 0.04 0.34 -0.75 4.29 3.86 2bzeA12 GLU 449 HB2 -0.02 -0.02 0.11 -0.04 2.09 2.11 2bzeA12 GLU 449 HB3 -0.06 -0.02 0.10 -0.04 1.99 1.97 2bzeA12 GLU 449 HG2 0.02 0.16 0.23 -0.04 2.34 2.72 2bzeA12 GLU 449 HG3 0.03 0.05 -0.02 -0.04 2.34 2.36 2bzeA12 ALA 450 H -0.20 0.31 -0.46 -0.55 8.40 7.51 2bzeA12 ALA 450 HA -0.07 0.08 0.50 -0.75 4.34 4.10 2bzeA12 ALA 450 HB3 -0.37 0.06 0.02 -0.04 1.41 1.09 2bzeA12 MET 451 H -0.48 0.72 0.03 -0.55 8.47 8.19 2bzeA12 MET 451 HA -0.22 -0.07 0.45 -0.75 4.52 3.91 2bzeA12 MET 451 HB2 -0.63 0.11 0.17 -0.04 2.15 1.76 2bzeA12 MET 451 HB3 -0.39 0.11 -0.08 -0.04 2.03 1.64 2bzeA12 MET 451 HG2 -1.26 0.15 0.10 -0.04 2.63 1.58 2bzeA12 MET 451 HG3 -2.07 -0.05 -0.07 -0.04 2.56 0.33 2bzeA12 MET 451 HE3 0.04 -0.00 -0.27 -0.04 2.10 1.82 2bzeA12 PHE 452 H -0.08 0.60 -0.09 -0.55 8.34 8.22 2bzeA12 PHE 452 HA -0.13 0.07 0.38 -0.75 4.62 4.19 2bzeA12 PHE 452 HB2 -0.15 0.11 0.13 -0.04 3.15 3.19 2bzeA12 PHE 452 HB3 -0.11 0.04 0.12 -0.04 3.06 3.07 2bzeA12 PHE 452 HD2 -0.07 0.02 -0.08 -0.04 7.28 7.11 2bzeA12 PHE 452 HE2 -0.04 -0.01 -0.02 -0.04 7.38 7.27 2bzeA12 PHE 452 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 2bzeA12 SER 453 H 0.06 0.41 -0.28 -0.55 8.46 8.11 2bzeA12 SER 453 HA 0.02 0.03 0.43 -0.75 4.49 4.21 2bzeA12 SER 453 HB2 0.06 0.02 0.18 -0.04 3.95 4.17 2bzeA12 SER 453 HB3 0.00 0.06 0.19 -0.04 3.93 4.14 2bzeA12 ALA 454 H -0.07 0.32 -0.37 -0.55 8.40 7.74 2bzeA12 ALA 454 HA -0.04 0.05 0.56 -0.75 4.34 4.16 2bzeA12 ALA 454 HB3 -0.05 -0.05 0.06 -0.04 1.41 1.33 2bzeA12 GLY 455 H -0.15 0.30 -0.33 -0.55 8.43 7.71 2bzeA12 GLY 455 HA2 -0.11 0.08 0.69 -0.51 4.01 4.15 2bzeA12 GLY 455 HA3 -0.21 0.04 0.31 -0.51 4.01 3.63 2bzeA12 MET 456 H -0.11 0.38 0.02 -0.55 8.47 8.21 2bzeA12 MET 456 HA -0.04 0.12 0.68 -0.75 4.52 4.52 2bzeA12 MET 456 HB2 -0.08 -0.07 0.06 -0.04 2.15 2.02 2bzeA12 MET 456 HB3 -0.01 0.03 -0.05 -0.04 2.03 1.96 2bzeA12 MET 456 HG2 -0.01 0.00 -0.10 -0.04 2.63 2.49 2bzeA12 MET 456 HG3 -0.03 0.05 -0.34 -0.04 2.56 2.20 2bzeA12 MET 456 HE3 0.08 -0.01 -0.04 -0.04 2.10 2.08 2bzeA12 GLN 457 H -0.01 0.12 0.13 -0.55 8.47 8.16 2bzeA12 GLN 457 HA -0.03 0.08 0.44 -0.75 4.36 4.09 2bzeA12 GLN 457 HB2 -0.00 0.03 0.07 -0.04 2.15 2.21 2bzeA12 GLN 457 HB3 0.03 -0.05 0.08 -0.04 2.02 2.04 2bzeA12 GLN 457 HG2 0.04 0.37 -0.20 -0.04 2.40 2.57 2bzeA12 GLN 457 HG3 0.01 -0.02 0.01 -0.04 2.39 2.36 2bzeA12 GLN 457 HE21 0.02 0.03 -0.02 -0.04 6.97 6.97 2bzeA12 GLN 457 HE22 0.03 -0.06 -0.02 -0.04 7.69 7.59 2bzeA12 LEU 458 H -0.04 0.14 0.19 -0.55 8.37 8.12 2bzeA12 LEU 458 HA 0.10 0.15 0.80 -0.75 4.35 4.66 2bzeA12 LEU 458 HB2 -0.00 -0.01 0.15 -0.04 1.64 1.75 2bzeA12 LEU 458 HB3 0.10 0.00 0.11 -0.04 1.64 1.82 2bzeA12 LEU 458 HG -0.92 -0.01 -0.00 -0.04 1.64 0.66 2bzeA12 LEU 458 HD13 -0.21 0.03 0.05 -0.04 0.93 0.75 2bzeA12 LEU 458 HD23 -0.35 -0.01 0.03 -0.04 0.89 0.52 2bzeA12 PRO 459 HA 0.14 0.11 0.30 -0.51 4.44 4.48 2bzeA12 PRO 459 HB2 0.18 -0.01 0.12 -0.04 2.28 2.52 2bzeA12 PRO 459 HB3 0.22 0.11 0.13 -0.04 2.02 2.44 2bzeA12 PRO 459 HG2 0.21 -0.06 0.01 -0.04 2.03 2.15 2bzeA12 PRO 459 HG3 0.51 0.15 0.07 -0.04 2.03 2.72 2bzeA12 PRO 459 HD2 0.44 0.03 0.17 -0.04 3.68 4.27 2bzeA12 PRO 459 HD3 0.54 0.23 0.24 -0.04 3.65 4.62 2bzeA12 THR 460 H 0.10 0.10 0.25 -0.55 8.28 8.18 2bzeA12 THR 460 HA 0.09 0.25 0.96 -0.75 4.39 4.94 2bzeA12 THR 460 HB 0.07 -0.04 0.13 -0.04 4.32 4.44 2bzeA12 THR 460 HG23 0.06 0.07 -0.04 -0.04 1.22 1.27 2bzeA12 LEU 461 H 0.08 0.48 0.28 -0.55 8.37 8.66 2bzeA12 LEU 461 HA 0.06 0.14 0.47 -0.75 4.35 4.27 2bzeA12 LEU 461 HB2 0.03 -0.02 -0.08 -0.04 1.64 1.53 2bzeA12 LEU 461 HB3 0.03 0.05 0.06 -0.04 1.64 1.74 2bzeA12 LEU 461 HG 0.01 0.05 -0.05 -0.04 1.64 1.60 2bzeA12 LEU 461 HD13 0.06 -0.01 -0.22 -0.04 0.93 0.72 2bzeA12 LEU 461 HD23 0.08 0.15 -0.05 -0.04 0.89 1.02 2bzeA12 ASP 462 H 0.06 0.03 -0.34 -0.55 8.40 7.60 2bzeA12 ASP 462 HA 0.04 0.18 0.59 -0.75 4.63 4.69 2bzeA12 ASP 462 HB2 0.04 -0.08 0.08 -0.04 2.71 2.70 2bzeA12 ASP 462 HB3 0.05 0.01 0.07 -0.04 2.70 2.78 2bzeA12 GLU 463 H 0.07 0.04 -0.18 -0.55 8.60 7.98 2bzeA12 GLU 463 HA 0.06 0.14 0.47 -0.75 4.29 4.21 2bzeA12 GLU 463 HB2 0.11 0.09 0.25 -0.04 2.09 2.49 2bzeA12 GLU 463 HB3 0.10 0.15 0.07 -0.04 1.99 2.28 2bzeA12 GLU 463 HG2 0.07 -0.15 0.14 -0.04 2.34 2.36 2bzeA12 GLU 463 HG3 0.09 0.06 0.13 -0.04 2.34 2.58 2bzeA12 ILE 464 H 0.08 0.45 -0.09 -0.55 8.25 8.15 2bzeA12 ILE 464 HA 0.10 0.11 0.32 -0.75 4.18 3.96 2bzeA12 ILE 464 HB 0.06 -0.04 0.12 -0.04 1.89 1.99 2bzeA12 ILE 464 HG12 0.10 0.18 -0.04 -0.04 1.49 1.70 2bzeA12 ILE 464 HG13 0.07 -0.11 -0.12 -0.04 1.21 1.01 2bzeA12 ILE 464 HG23 0.05 0.00 -0.05 -0.04 0.93 0.89 2bzeA12 ILE 464 HD13 0.10 0.04 -0.06 -0.04 0.88 0.92 2bzeA12 ASN 465 H 0.05 0.19 -0.66 -0.55 8.53 7.56 2bzeA12 ASN 465 HA 0.04 0.02 0.43 -0.75 4.76 4.49 2bzeA12 ASN 465 HB2 0.03 0.10 0.20 -0.04 2.88 3.18 2bzeA12 ASN 465 HB3 0.03 0.18 0.20 -0.04 2.79 3.16 2bzeA12 ASN 465 HD21 0.03 -0.03 0.11 -0.04 7.03 7.09 2bzeA12 ASN 465 HD22 0.02 0.01 0.00 -0.04 7.74 7.73 2bzeA12 LYS 466 H 0.04 0.44 -0.16 -0.55 8.42 8.18 2bzeA12 LYS 466 HA 0.03 0.02 0.43 -0.75 4.32 4.05 2bzeA12 LYS 466 HB2 0.04 0.13 0.21 -0.04 1.87 2.21 2bzeA12 LYS 466 HB3 0.03 -0.01 0.07 -0.04 1.79 1.84 2bzeA12 LYS 466 HG2 0.03 0.22 0.14 -0.04 1.46 1.82 2bzeA12 LYS 466 HG3 0.03 -0.04 0.04 -0.04 1.46 1.45 2bzeA12 LYS 466 HD2 0.01 0.01 0.03 -0.04 1.69 1.71 2bzeA12 LYS 466 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.60 2bzeA12 LYS 466 HE2 0.02 -0.03 0.01 -0.04 2.99 2.95 2bzeA12 LYS 466 HE3 0.01 -0.00 0.01 -0.04 2.99 2.97 2bzeA12 LYS 467 H 0.06 0.55 -0.14 -0.55 8.42 8.34 2bzeA12 LYS 467 HA 0.06 0.12 0.48 -0.75 4.32 4.23 2bzeA12 LYS 467 HB2 0.09 -0.05 0.12 -0.04 1.87 2.00 2bzeA12 LYS 467 HB3 0.09 0.06 0.04 -0.04 1.79 1.93 2bzeA12 LYS 467 HG2 0.08 0.19 -0.09 -0.04 1.46 1.60 2bzeA12 LYS 467 HG3 0.09 0.12 -0.09 -0.04 1.46 1.54 2bzeA12 LYS 467 HD2 0.05 -0.16 -0.22 -0.04 1.69 1.32 2bzeA12 LYS 467 HD3 0.05 -0.05 -0.03 -0.04 1.68 1.61 2bzeA12 LYS 467 HE2 0.06 -0.04 -0.01 -0.04 2.99 2.96 2bzeA12 LYS 467 HE3 0.04 -0.02 -0.03 -0.04 2.99 2.94 2bzeA12 GLU 468 H 0.07 0.74 -0.01 -0.55 8.60 8.85 2bzeA12 GLU 468 HA 0.08 0.11 0.33 -0.75 4.29 4.06 2bzeA12 GLU 468 HB2 0.06 -0.03 0.03 -0.04 2.09 2.10 2bzeA12 GLU 468 HB3 0.06 -0.01 0.03 -0.04 1.99 2.03 2bzeA12 GLU 468 HG2 0.05 0.15 0.23 -0.04 2.34 2.72 2bzeA12 GLU 468 HG3 0.04 0.03 -0.08 -0.04 2.34 2.29 2bzeA12 LEU 469 H 0.05 0.48 -0.37 -0.55 8.37 7.98 2bzeA12 LEU 469 HA 0.04 -0.03 0.44 -0.75 4.35 4.04 2bzeA12 LEU 469 HB2 0.03 0.10 0.16 -0.04 1.64 1.89 2bzeA12 LEU 469 HB3 0.03 0.22 0.21 -0.04 1.64 2.06 2bzeA12 LEU 469 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 2bzeA12 LEU 469 HD13 0.01 -0.01 -0.17 -0.04 0.93 0.72 2bzeA12 LEU 469 HD23 0.02 -0.03 0.04 -0.04 0.89 0.88 2bzeA12 SER 470 H 0.04 0.49 -0.21 -0.55 8.46 8.23 2bzeA12 SER 470 HA 0.01 -0.03 0.25 -0.75 4.49 3.96 2bzeA12 SER 470 HB2 0.05 0.18 0.20 -0.04 3.95 4.33 2bzeA12 SER 470 HB3 0.01 -0.10 0.10 -0.04 3.93 3.91 2bzeA12 ILE 471 H 0.09 0.55 -0.20 -0.55 8.25 8.14 2bzeA12 ILE 471 HA 0.22 0.01 0.44 -0.75 4.18 4.09 2bzeA12 ILE 471 HB 0.13 0.09 0.18 -0.04 1.89 2.25 2bzeA12 ILE 471 HG12 0.12 0.37 -0.04 -0.04 1.49 1.89 2bzeA12 ILE 471 HG13 0.14 0.05 -0.02 -0.04 1.21 1.34 2bzeA12 ILE 471 HG23 0.26 -0.00 -0.07 -0.04 0.93 1.08 2bzeA12 ILE 471 HD13 0.21 -0.04 -0.10 -0.04 0.88 0.91 2bzeA12 LYS 472 H 0.09 0.75 -0.01 -0.55 8.42 8.69 2bzeA12 LYS 472 HA 0.12 -0.01 0.34 -0.75 4.32 4.02 2bzeA12 LYS 472 HB2 0.06 -0.10 0.07 -0.04 1.87 1.87 2bzeA12 LYS 472 HB3 0.07 0.04 0.13 -0.04 1.79 1.98 2bzeA12 LYS 472 HG2 0.05 0.27 0.33 -0.04 1.46 2.07 2bzeA12 LYS 472 HG3 0.04 -0.05 0.00 -0.04 1.46 1.41 2bzeA12 LYS 472 HD2 0.03 -0.04 0.00 -0.04 1.69 1.64 2bzeA12 LYS 472 HD3 0.04 -0.07 -0.01 -0.04 1.68 1.60 2bzeA12 LYS 472 HE2 0.05 -0.01 -0.04 -0.04 2.99 2.95 2bzeA12 LYS 472 HE3 0.05 0.04 -0.53 -0.04 2.99 2.51 2bzeA12 GLU 473 H 0.04 0.57 -0.20 -0.55 8.60 8.47 2bzeA12 GLU 473 HA 0.03 -0.03 0.36 -0.75 4.29 3.89 2bzeA12 GLU 473 HB2 -0.01 0.12 0.10 -0.04 2.09 2.26 2bzeA12 GLU 473 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.90 2bzeA12 GLU 473 HG2 0.02 0.30 0.12 -0.04 2.34 2.74 2bzeA12 GLU 473 HG3 -0.00 -0.04 -0.04 -0.04 2.34 2.21 2bzeA12 ALA 474 H -0.01 0.42 -0.30 -0.55 8.40 7.97 2bzeA12 ALA 474 HA -0.10 0.03 0.45 -0.75 4.34 3.97 2bzeA12 ALA 474 HB3 -0.69 0.04 0.13 -0.04 1.41 0.85 2bzeA12 LEU 475 H 0.26 0.62 -0.04 -0.55 8.37 8.66 2bzeA12 LEU 475 HA 0.68 0.10 0.50 -0.75 4.35 4.88 2bzeA12 LEU 475 HB2 0.23 -0.07 0.06 -0.04 1.64 1.82 2bzeA12 LEU 475 HB3 0.57 0.00 0.07 -0.04 1.64 2.25 2bzeA12 LEU 475 HG 0.24 0.24 0.10 -0.04 1.64 2.18 2bzeA12 LEU 475 HD13 0.12 -0.01 -0.18 -0.04 0.93 0.82 2bzeA12 LEU 475 HD23 0.15 -0.02 -0.07 -0.04 0.89 0.91 2bzeA12 ASN 476 H 0.14 0.51 -0.38 -0.55 8.53 8.24 2bzeA12 ASN 476 HA 0.09 -0.00 0.20 -0.75 4.76 4.30 2bzeA12 ASN 476 HB2 0.07 0.09 0.09 -0.04 2.88 3.09 2bzeA12 ASN 476 HB3 0.06 0.10 0.08 -0.04 2.79 2.99 2bzeA12 ASN 476 HD21 0.05 0.00 0.01 -0.04 7.03 7.05 2bzeA12 ASN 476 HD22 0.04 -0.06 0.01 -0.04 7.74 7.69