============================================================================= 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 29.228 -3.669 -14.517 -99.200 -91.000 HIS 6 0.900 36.444 -8.449 -13.180 -99.200 -91.000 HIS 7 0.900 36.681 -1.703 -17.045 -99.200 -91.000 HIS 8 0.900 35.221 -3.037 -8.950 -99.200 -91.000 HIS 9 0.900 29.804 4.707 -10.774 -99.200 -91.000 HIS 10 0.900 32.133 1.530 -18.765 -99.200 -91.000 HIS 20 0.900 18.402 9.016 -5.137 -99.200 -91.000 HIS 36 0.900 -8.622 -10.018 -10.336 -99.200 -91.000 TRP 41 1.040 -1.721 -11.770 -3.644 -99.200 -91.000 TRP6 41 1.020 -0.437 -9.912 -2.978 -99.200 -91.000 HIS 43 0.900 -4.848 -18.438 -3.342 -99.200 -91.000 PHE 46 1.000 1.343 -14.381 8.661 -99.200 -91.000 PHE 47 1.000 -3.852 -10.527 2.248 -99.200 -91.000 PHE 55 1.000 2.480 4.000 0.387 -99.200 -91.000 HIS 63 0.900 -22.473 5.140 -7.976 -99.200 -91.000 TYR 69 0.840 -10.882 6.391 -7.710 -99.200 -91.000 TYR 84 0.840 -15.142 -7.590 1.850 -99.200 -91.000 HIS 99 0.900 -4.658 10.686 1.628 -99.200 -91.000 PHE 106 1.000 -11.520 3.585 3.400 -99.200 -91.000 PHE 110 1.000 -16.410 0.744 0.041 -99.200 -91.000 PHE 116 1.000 -1.576 4.673 -5.956 -99.200 -91.000 PHE 121 1.000 4.174 10.337 -4.811 -99.200 -91.000 TRP 124 1.040 0.631 8.979 0.632 -99.200 -91.000 TRP6 124 1.020 2.826 8.738 -0.154 -99.200 -91.000 PHE 129 1.000 5.597 18.997 4.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bzeA2 MET -21 HA 0.03 -0.04 0.21 -0.75 4.52 3.97 2bzeA2 MET -21 HB2 0.02 -0.09 0.05 -0.04 2.15 2.10 2bzeA2 MET -21 HB3 0.02 -0.00 0.05 -0.04 2.03 2.06 2bzeA2 MET -21 HG2 0.01 0.01 -0.02 -0.04 2.63 2.58 2bzeA2 MET -21 HG3 0.01 -0.01 -0.33 -0.04 2.56 2.20 2bzeA2 MET -21 HE3 0.01 0.00 -0.04 -0.04 2.10 2.03 2bzeA2 GLY -20 H 0.04 0.03 0.08 -0.55 8.43 8.03 2bzeA2 GLY -20 HA2 0.03 0.18 0.71 -0.51 4.01 4.42 2bzeA2 GLY -20 HA3 0.04 -0.01 0.30 -0.51 4.01 3.83 2bzeA2 SER -19 H 0.09 0.18 0.03 -0.55 8.46 8.21 2bzeA2 SER -19 HA 0.20 0.26 0.88 -0.75 4.49 5.08 2bzeA2 SER -19 HB2 0.29 -0.01 0.14 -0.04 3.95 4.33 2bzeA2 SER -19 HB3 0.34 0.02 0.16 -0.04 3.93 4.42 2bzeA2 SER -18 H -0.12 0.33 -0.01 -0.55 8.46 8.12 2bzeA2 SER -18 HA -0.20 0.15 0.59 -0.75 4.49 4.28 2bzeA2 SER -18 HB2 -0.21 0.03 0.15 -0.04 3.95 3.88 2bzeA2 SER -18 HB3 -0.12 0.05 0.07 -0.04 3.93 3.89 2bzeA2 HIS -17 H -0.02 0.06 -0.60 -0.55 8.41 7.30 2bzeA2 HIS -17 HA -0.09 0.15 0.35 -0.75 4.63 4.28 2bzeA2 HIS -17 HB2 -0.00 -0.07 -0.01 -0.04 3.26 3.15 2bzeA2 HIS -17 HB3 0.04 0.01 0.05 -0.04 3.20 3.25 2bzeA2 HIS -17 HD2 0.02 -0.10 0.15 -0.04 6.97 6.99 2bzeA2 HIS -17 HE1 -0.03 -0.00 0.03 -0.04 7.75 7.71 2bzeA2 HIS -16 H -0.32 0.20 -0.45 -0.55 8.41 7.29 2bzeA2 HIS -16 HA -0.52 0.07 0.30 -0.75 4.63 3.73 2bzeA2 HIS -16 HB2 -0.26 0.19 0.12 -0.04 3.26 3.27 2bzeA2 HIS -16 HB3 -0.24 -0.00 0.04 -0.04 3.20 2.95 2bzeA2 HIS -16 HD2 -0.06 -0.02 0.03 -0.04 6.97 6.87 2bzeA2 HIS -16 HE1 -0.04 -0.02 -0.00 -0.04 7.75 7.64 2bzeA2 HIS -15 H -0.07 0.66 -0.69 -0.55 8.41 7.76 2bzeA2 HIS -15 HA 0.03 0.16 0.59 -0.75 4.63 4.66 2bzeA2 HIS -15 HB2 0.13 -0.05 -0.15 -0.04 3.26 3.16 2bzeA2 HIS -15 HB3 0.13 0.05 -0.07 -0.04 3.20 3.27 2bzeA2 HIS -15 HD2 0.07 0.01 -0.00 -0.04 6.97 7.00 2bzeA2 HIS -15 HE1 0.06 -0.01 0.01 -0.04 7.75 7.77 2bzeA2 HIS -14 H -0.07 -0.08 -0.63 -0.55 8.41 7.09 2bzeA2 HIS -14 HA 0.14 -0.07 0.26 -0.75 4.63 4.21 2bzeA2 HIS -14 HB2 0.11 0.13 -0.07 -0.04 3.26 3.40 2bzeA2 HIS -14 HB3 0.10 -0.03 -0.01 -0.04 3.20 3.22 2bzeA2 HIS -14 HD2 0.06 0.14 0.12 -0.04 6.97 7.25 2bzeA2 HIS -14 HE1 0.07 0.01 -0.00 -0.04 7.75 7.79 2bzeA2 HIS -13 H 0.29 0.43 0.22 -0.55 8.41 8.80 2bzeA2 HIS -13 HA -0.00 0.19 0.42 -0.75 4.63 4.49 2bzeA2 HIS -13 HB2 0.05 -0.07 -0.04 -0.04 3.26 3.16 2bzeA2 HIS -13 HB3 0.04 0.09 0.12 -0.04 3.20 3.42 2bzeA2 HIS -13 HD2 -0.02 0.17 -0.45 -0.04 6.97 6.62 2bzeA2 HIS -13 HE1 0.01 0.01 -0.06 -0.04 7.75 7.67 2bzeA2 HIS -12 H -0.11 0.41 -0.10 -0.55 8.41 8.06 2bzeA2 HIS -12 HA -0.01 0.21 0.70 -0.75 4.63 4.78 2bzeA2 HIS -12 HB2 -0.05 -0.02 -0.06 -0.04 3.26 3.09 2bzeA2 HIS -12 HB3 -0.17 -0.15 0.19 -0.04 3.20 3.02 2bzeA2 HIS -12 HD2 -0.35 0.00 -0.02 -0.04 6.97 6.56 2bzeA2 HIS -12 HE1 -0.05 -0.00 -0.05 -0.04 7.75 7.61 2bzeA2 SER -11 H 0.04 0.08 0.16 -0.55 8.46 8.19 2bzeA2 SER -11 HA -0.05 0.22 0.76 -0.75 4.49 4.67 2bzeA2 SER -11 HB2 -0.01 -0.01 0.05 -0.04 3.95 3.94 2bzeA2 SER -11 HB3 0.01 0.02 0.06 -0.04 3.93 3.99 2bzeA2 SER -10 H -0.26 0.13 0.18 -0.55 8.46 7.96 2bzeA2 SER -10 HA -1.00 0.14 0.25 -0.75 4.49 3.12 2bzeA2 SER -10 HB2 -0.14 0.00 -0.14 -0.04 3.95 3.64 2bzeA2 SER -10 HB3 -0.15 -0.08 -0.06 -0.04 3.93 3.60 2bzeA2 GLY -9 H -0.28 0.12 -0.08 -0.55 8.43 7.64 2bzeA2 GLY -9 HA2 0.04 -0.01 0.28 -0.51 4.01 3.81 2bzeA2 GLY -9 HA3 -0.12 0.35 0.93 -0.51 4.01 4.66 2bzeA2 LEU -8 H 0.07 0.20 0.05 -0.55 8.37 8.14 2bzeA2 LEU -8 HA 0.04 0.19 0.82 -0.75 4.35 4.64 2bzeA2 LEU -8 HB2 0.06 -0.02 0.09 -0.04 1.64 1.72 2bzeA2 LEU -8 HB3 0.05 0.03 -0.04 -0.04 1.64 1.64 2bzeA2 LEU -8 HG 0.07 -0.01 -0.40 -0.04 1.64 1.25 2bzeA2 LEU -8 HD13 0.04 -0.02 -0.02 -0.04 0.93 0.89 2bzeA2 LEU -8 HD23 0.05 0.06 0.08 -0.04 0.89 1.04 2bzeA2 VAL -7 H 0.03 0.20 0.03 -0.55 8.24 7.94 2bzeA2 VAL -7 HA 0.07 0.16 0.61 -0.75 4.13 4.22 2bzeA2 VAL -7 HB 0.04 -0.02 0.08 -0.04 2.12 2.18 2bzeA2 VAL -7 HG13 0.06 0.02 -0.15 -0.04 0.97 0.85 2bzeA2 VAL -7 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 2bzeA2 PRO -6 HA 0.06 0.01 0.35 -0.51 4.44 4.35 2bzeA2 PRO -6 HB2 0.02 0.00 -0.14 -0.04 2.28 2.12 2bzeA2 PRO -6 HB3 0.03 0.08 0.02 -0.04 2.02 2.11 2bzeA2 PRO -6 HG2 0.09 0.01 0.09 -0.04 2.03 2.17 2bzeA2 PRO -6 HG3 0.05 0.08 0.08 -0.04 2.03 2.19 2bzeA2 PRO -6 HD2 0.12 0.06 0.18 -0.04 3.68 4.00 2bzeA2 PRO -6 HD3 0.09 0.32 0.34 -0.04 3.65 4.36 2bzeA2 ARG -5 H 0.07 0.24 0.22 -0.55 8.46 8.44 2bzeA2 ARG -5 HA 0.17 0.21 0.84 -0.75 4.34 4.81 2bzeA2 ARG -5 HB2 0.06 0.02 0.03 -0.04 1.90 1.97 2bzeA2 ARG -5 HB3 0.08 -0.06 -0.00 -0.04 1.80 1.77 2bzeA2 ARG -5 HG2 0.06 0.00 -0.05 -0.04 1.67 1.64 2bzeA2 ARG -5 HG3 0.06 0.16 0.02 -0.04 1.67 1.86 2bzeA2 ARG -5 HD2 0.04 0.03 -0.00 -0.04 3.22 3.25 2bzeA2 ARG -5 HD3 0.05 0.02 0.01 -0.04 3.22 3.26 2bzeA2 GLY -4 H 0.06 0.12 -0.01 -0.55 8.43 8.05 2bzeA2 GLY -4 HA2 0.03 0.10 0.39 -0.51 4.01 4.02 2bzeA2 GLY -4 HA3 0.05 -0.08 0.56 -0.51 4.01 4.03 2bzeA2 SER -3 H 0.03 0.36 0.14 -0.55 8.46 8.45 2bzeA2 SER -3 HA -0.06 0.09 0.46 -0.75 4.49 4.23 2bzeA2 SER -3 HB2 -0.07 0.09 -0.32 -0.04 3.95 3.60 2bzeA2 SER -3 HB3 -0.23 0.12 -0.27 -0.04 3.93 3.51 2bzeA2 HIS -2 H 0.08 0.27 0.20 -0.55 8.41 8.41 2bzeA2 HIS -2 HA 0.03 0.22 0.90 -0.75 4.63 5.03 2bzeA2 HIS -2 HB2 0.03 -0.01 0.18 -0.04 3.26 3.42 2bzeA2 HIS -2 HB3 0.03 0.04 0.16 -0.04 3.20 3.39 2bzeA2 HIS -2 HD2 0.02 -0.00 0.03 -0.04 6.97 6.97 2bzeA2 HIS -2 HE1 0.02 -0.00 -0.01 -0.04 7.75 7.72 2bzeA2 MET -1 H 0.15 0.16 0.20 -0.55 8.47 8.44 2bzeA2 MET -1 HA 0.12 0.16 0.91 -0.75 4.52 4.94 2bzeA2 MET -1 HB2 0.10 -0.04 0.06 -0.04 2.15 2.23 2bzeA2 MET -1 HB3 0.12 0.07 -0.14 -0.04 2.03 2.04 2bzeA2 MET -1 HG2 0.07 -0.02 -0.05 -0.04 2.63 2.59 2bzeA2 MET -1 HG3 0.09 0.22 -0.23 -0.04 2.56 2.60 2bzeA2 MET -1 HE3 0.04 0.02 -0.07 -0.04 2.10 2.04 2bzeA2 VAL 345 H 0.16 0.82 0.16 -0.55 8.24 8.83 2bzeA2 VAL 345 HA 0.10 0.04 0.95 -0.75 4.13 4.47 2bzeA2 VAL 345 HB 0.13 -0.03 -0.07 -0.04 2.12 2.12 2bzeA2 VAL 345 HG13 0.25 0.08 0.01 -0.04 0.97 1.26 2bzeA2 VAL 345 HG23 0.23 -0.03 -0.11 -0.04 0.95 1.00 2bzeA2 SER 346 H 0.04 0.30 0.15 -0.55 8.46 8.40 2bzeA2 SER 346 HA 0.25 0.26 0.81 -0.75 4.49 5.06 2bzeA2 SER 346 HB2 -0.01 0.01 0.05 -0.04 3.95 3.95 2bzeA2 SER 346 HB3 0.02 0.02 0.14 -0.04 3.93 4.07 2bzeA2 LEU 347 H -0.17 0.07 -0.02 -0.55 8.37 7.71 2bzeA2 LEU 347 HA -0.48 0.35 1.02 -0.75 4.35 4.48 2bzeA2 LEU 347 HB2 -0.12 -0.09 0.14 -0.04 1.64 1.52 2bzeA2 LEU 347 HB3 -0.15 -0.12 0.06 -0.04 1.64 1.39 2bzeA2 LEU 347 HG -0.14 0.14 -0.07 -0.04 1.64 1.53 2bzeA2 LEU 347 HD13 -0.08 -0.03 -0.08 -0.04 0.93 0.69 2bzeA2 LEU 347 HD23 -0.07 0.02 0.00 -0.04 0.89 0.80 2bzeA2 PRO 348 HA 0.02 0.13 0.32 -0.51 4.44 4.40 2bzeA2 PRO 348 HB2 0.01 0.13 -0.28 -0.04 2.28 2.10 2bzeA2 PRO 348 HB3 0.11 0.03 -0.24 -0.04 2.02 1.88 2bzeA2 PRO 348 HG2 -0.07 0.01 -0.12 -0.04 2.03 1.81 2bzeA2 PRO 348 HG3 -0.07 0.07 -0.20 -0.04 2.03 1.79 2bzeA2 PRO 348 HD2 -0.25 0.13 0.21 -0.04 3.68 3.73 2bzeA2 PRO 348 HD3 -0.72 0.32 0.10 -0.04 3.65 3.30 2bzeA2 GLU 349 H -0.10 0.10 -0.43 -0.55 8.60 7.62 2bzeA2 GLU 349 HA 0.01 0.16 0.36 -0.75 4.29 4.07 2bzeA2 GLU 349 HB2 -0.04 -0.02 0.02 -0.04 2.09 2.01 2bzeA2 GLU 349 HB3 -0.01 0.10 0.01 -0.04 1.99 2.05 2bzeA2 GLU 349 HG2 -0.06 -0.10 0.02 -0.04 2.34 2.16 2bzeA2 GLU 349 HG3 -0.03 0.08 0.00 -0.04 2.34 2.35 2bzeA2 GLU 350 H -0.04 0.20 -0.19 -0.55 8.60 8.01 2bzeA2 GLU 350 HA 0.02 0.14 0.49 -0.75 4.29 4.19 2bzeA2 GLU 350 HB2 0.02 0.10 0.12 -0.04 2.09 2.29 2bzeA2 GLU 350 HB3 0.05 0.03 0.06 -0.04 1.99 2.08 2bzeA2 GLU 350 HG2 -0.03 -0.10 0.06 -0.04 2.34 2.24 2bzeA2 GLU 350 HG3 0.01 0.00 0.07 -0.04 2.34 2.37 2bzeA2 LEU 351 H -0.01 0.23 -0.33 -0.55 8.37 7.72 2bzeA2 LEU 351 HA -0.05 0.14 0.46 -0.75 4.35 4.14 2bzeA2 LEU 351 HB2 -0.03 -0.01 0.03 -0.04 1.64 1.60 2bzeA2 LEU 351 HB3 -0.41 0.02 -0.04 -0.04 1.64 1.17 2bzeA2 LEU 351 HG -0.84 0.03 0.00 -0.04 1.64 0.79 2bzeA2 LEU 351 HD13 -0.73 0.02 -0.08 -0.04 0.93 0.09 2bzeA2 LEU 351 HD23 -1.64 -0.00 -0.08 -0.04 0.89 -0.88 2bzeA2 ASN 352 H 0.06 0.07 -0.76 -0.55 8.53 7.35 2bzeA2 ASN 352 HA 0.24 0.08 0.62 -0.75 4.76 4.94 2bzeA2 ASN 352 HB2 0.07 0.02 0.22 -0.04 2.88 3.14 2bzeA2 ASN 352 HB3 0.06 0.02 0.03 -0.04 2.79 2.85 2bzeA2 ASN 352 HD21 0.06 -0.08 -0.18 -0.04 7.03 6.78 2bzeA2 ASN 352 HD22 0.10 0.22 -0.06 -0.04 7.74 7.95 2bzeA2 ARG 353 H 0.06 0.25 -0.12 -0.55 8.46 8.10 2bzeA2 ARG 353 HA 0.05 0.15 0.75 -0.75 4.34 4.55 2bzeA2 ARG 353 HB2 0.05 -0.01 0.08 -0.04 1.90 1.99 2bzeA2 ARG 353 HB3 0.04 -0.02 0.12 -0.04 1.80 1.90 2bzeA2 ARG 353 HG2 0.05 0.02 0.26 -0.04 1.67 1.96 2bzeA2 ARG 353 HG3 0.07 0.05 -0.02 -0.04 1.67 1.73 2bzeA2 ARG 353 HD2 0.05 -0.09 0.03 -0.04 3.22 3.17 2bzeA2 ARG 353 HD3 0.05 0.00 -0.03 -0.04 3.22 3.20 2bzeA2 VAL 354 H 0.09 0.23 -0.24 -0.55 8.24 7.78 2bzeA2 VAL 354 HA 0.10 0.19 0.74 -0.75 4.13 4.41 2bzeA2 VAL 354 HB 0.14 -0.03 0.18 -0.04 2.12 2.37 2bzeA2 VAL 354 HG13 0.11 -0.03 0.05 -0.04 0.97 1.05 2bzeA2 VAL 354 HG23 0.21 0.05 0.03 -0.04 0.95 1.20 2bzeA2 ARG 355 H 0.14 -0.09 -0.67 -0.55 8.46 7.28 2bzeA2 ARG 355 HA 0.26 0.20 0.63 -0.75 4.34 4.68 2bzeA2 ARG 355 HB2 0.38 0.01 0.20 -0.04 1.90 2.45 2bzeA2 ARG 355 HB3 0.09 0.26 0.14 -0.04 1.80 2.25 2bzeA2 ARG 355 HG2 -0.06 -0.03 -0.55 -0.04 1.67 0.99 2bzeA2 ARG 355 HG3 -0.12 -0.05 -0.06 -0.04 1.67 1.40 2bzeA2 ARG 355 HD2 -0.26 0.09 -0.31 -0.04 3.22 2.70 2bzeA2 ARG 355 HD3 -0.22 -0.24 -0.00 -0.04 3.22 2.72 2bzeA2 LEU 356 H 0.07 0.65 0.48 -0.55 8.37 9.02 2bzeA2 LEU 356 HA -0.13 0.15 0.90 -0.75 4.35 4.52 2bzeA2 LEU 356 HB2 -0.05 -0.02 0.02 -0.04 1.64 1.56 2bzeA2 LEU 356 HB3 -0.22 -0.08 0.02 -0.04 1.64 1.33 2bzeA2 LEU 356 HG 0.03 0.19 -0.22 -0.04 1.64 1.59 2bzeA2 LEU 356 HD13 0.03 -0.00 -0.11 -0.04 0.93 0.81 2bzeA2 LEU 356 HD23 -0.11 0.04 -0.07 -0.04 0.89 0.71 2bzeA2 SER 357 H -0.21 0.14 0.16 -0.55 8.46 8.00 2bzeA2 SER 357 HA -0.10 0.43 0.97 -0.75 4.49 5.03 2bzeA2 SER 357 HB2 -0.12 -0.06 0.05 -0.04 3.95 3.78 2bzeA2 SER 357 HB3 -0.09 -0.14 0.15 -0.04 3.93 3.81 2bzeA2 ARG 358 H -0.05 0.32 -0.12 -0.55 8.46 8.06 2bzeA2 ARG 358 HA -0.04 0.06 0.32 -0.75 4.34 3.93 2bzeA2 ARG 358 HB2 0.00 0.34 0.22 -0.04 1.90 2.42 2bzeA2 ARG 358 HB3 -0.01 0.04 0.10 -0.04 1.80 1.89 2bzeA2 ARG 358 HG2 0.04 -0.08 -0.24 -0.04 1.67 1.35 2bzeA2 ARG 358 HG3 0.03 -0.10 -0.09 -0.04 1.67 1.47 2bzeA2 ARG 358 HD2 -0.00 0.14 0.06 -0.04 3.22 3.38 2bzeA2 ARG 358 HD3 -0.00 0.02 0.04 -0.04 3.22 3.24 2bzeA2 HIS 359 H 0.01 0.13 -0.18 -0.55 8.41 7.82 2bzeA2 HIS 359 HA -0.07 0.10 0.20 -0.75 4.63 4.10 2bzeA2 HIS 359 HB2 -0.07 0.00 0.08 -0.04 3.26 3.24 2bzeA2 HIS 359 HB3 -0.10 0.04 0.02 -0.04 3.20 3.11 2bzeA2 HIS 359 HD2 -0.06 0.02 -0.05 -0.04 6.97 6.83 2bzeA2 HIS 359 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.68 2bzeA2 LYS 360 H -0.21 0.14 -0.48 -0.55 8.42 7.31 2bzeA2 LYS 360 HA -0.57 0.13 0.51 -0.75 4.32 3.64 2bzeA2 LYS 360 HB2 -0.66 0.08 0.14 -0.04 1.87 1.39 2bzeA2 LYS 360 HB3 -1.05 0.07 0.07 -0.04 1.79 0.84 2bzeA2 LYS 360 HG2 -0.25 0.03 -0.00 -0.04 1.46 1.20 2bzeA2 LYS 360 HG3 -0.23 -0.14 0.05 -0.04 1.46 1.10 2bzeA2 LYS 360 HD2 -0.15 0.06 0.02 -0.04 1.69 1.57 2bzeA2 LYS 360 HD3 -0.29 -0.06 0.17 -0.04 1.68 1.46 2bzeA2 LYS 360 HE2 -0.08 0.20 0.05 -0.04 2.99 3.11 2bzeA2 LYS 360 HE3 -0.29 -0.02 0.03 -0.04 2.99 2.67 2bzeA2 LEU 361 H -0.36 0.41 -0.07 -0.55 8.37 7.80 2bzeA2 LEU 361 HA -0.40 0.07 0.34 -0.75 4.35 3.61 2bzeA2 LEU 361 HB2 -0.08 0.09 0.13 -0.04 1.64 1.74 2bzeA2 LEU 361 HB3 -0.07 -0.02 -0.02 -0.04 1.64 1.49 2bzeA2 LEU 361 HG -0.26 0.23 -0.05 -0.04 1.64 1.53 2bzeA2 LEU 361 HD13 -0.03 -0.02 -0.16 -0.04 0.93 0.68 2bzeA2 LEU 361 HD23 -0.34 -0.00 -0.13 -0.04 0.89 0.38 2bzeA2 GLU 362 H -0.12 0.63 -0.06 -0.55 8.60 8.51 2bzeA2 GLU 362 HA 0.05 0.01 0.29 -0.75 4.29 3.89 2bzeA2 GLU 362 HB2 0.02 0.06 0.01 -0.04 2.09 2.15 2bzeA2 GLU 362 HB3 -0.09 0.06 0.07 -0.04 1.99 1.99 2bzeA2 GLU 362 HG2 0.04 0.11 -0.14 -0.04 2.34 2.30 2bzeA2 GLU 362 HG3 0.07 -0.05 -0.01 -0.04 2.34 2.31 2bzeA2 ARG 363 H -0.22 0.34 -0.41 -0.55 8.46 7.61 2bzeA2 ARG 363 HA 0.04 0.12 0.62 -0.75 4.34 4.36 2bzeA2 ARG 363 HB2 0.03 -0.04 0.10 -0.04 1.90 1.95 2bzeA2 ARG 363 HB3 -0.28 0.00 0.11 -0.04 1.80 1.59 2bzeA2 ARG 363 HG2 -0.35 0.02 0.21 -0.04 1.67 1.51 2bzeA2 ARG 363 HG3 -0.19 0.20 0.08 -0.04 1.67 1.73 2bzeA2 ARG 363 HD2 0.18 -0.03 0.02 -0.04 3.22 3.34 2bzeA2 ARG 363 HD3 0.30 -0.00 -0.06 -0.04 3.22 3.42 2bzeA2 TRP 364 H 0.09 0.31 -0.33 -0.55 7.97 7.50 2bzeA2 TRP 364 HA 0.08 0.08 0.44 -0.75 4.62 4.45 2bzeA2 TRP 364 HB2 -0.12 0.02 0.11 -0.04 3.23 3.19 2bzeA2 TRP 364 HB3 0.23 -0.05 0.10 -0.04 3.23 3.46 2bzeA2 TRP 364 HD1 0.04 -0.03 -0.21 -0.04 7.22 6.97 2bzeA2 TRP 364 HE1 -0.01 -0.05 -0.04 -0.04 10.20 10.05 2bzeA2 TRP 364 HE3 -0.59 -0.04 -0.10 -0.04 7.59 6.82 2bzeA2 TRP 364 HZ2 -0.03 0.00 0.02 -0.04 7.44 7.39 2bzeA2 TRP 364 HZ3 -0.17 0.00 -0.15 -0.04 7.13 6.77 2bzeA2 TRP 364 HH2 -0.05 0.02 -0.01 -0.04 7.19 7.10 2bzeA2 CYS 365 H 0.28 0.22 -0.67 -0.55 8.50 7.78 2bzeA2 CYS 365 HA 0.31 0.01 0.27 -0.75 4.58 4.41 2bzeA2 CYS 365 HB2 0.18 -0.01 0.05 -0.04 2.97 3.15 2bzeA2 CYS 365 HB3 0.14 0.20 0.02 -0.04 2.97 3.29 2bzeA2 HIS 366 H 0.31 0.22 -0.49 -0.55 8.41 7.90 2bzeA2 HIS 366 HA 0.04 0.10 0.71 -0.75 4.63 4.72 2bzeA2 HIS 366 HB2 0.03 -0.06 0.10 -0.04 3.26 3.30 2bzeA2 HIS 366 HB3 0.05 -0.01 0.07 -0.04 3.20 3.26 2bzeA2 HIS 366 HD2 0.02 -0.06 -0.09 -0.04 6.97 6.79 2bzeA2 HIS 366 HE1 0.11 -0.03 0.01 -0.04 7.75 7.80 2bzeA2 MET 367 H -0.21 0.21 -0.25 -0.55 8.47 7.67 2bzeA2 MET 367 HA -0.36 0.00 0.39 -0.75 4.52 3.80 2bzeA2 MET 367 HB2 -0.04 0.24 0.17 -0.04 2.15 2.48 2bzeA2 MET 367 HB3 -0.24 -0.04 0.13 -0.04 2.03 1.84 2bzeA2 MET 367 HG2 -0.48 -0.03 0.03 -0.04 2.63 2.11 2bzeA2 MET 367 HG3 -0.65 -0.05 0.08 -0.04 2.56 1.89 2bzeA2 MET 367 HE3 -0.43 -0.01 0.03 -0.04 2.10 1.65 2bzeA2 PRO 368 HA -0.09 0.13 0.49 -0.51 4.44 4.46 2bzeA2 PRO 368 HB2 -0.30 0.03 0.09 -0.04 2.28 2.05 2bzeA2 PRO 368 HB3 -0.09 0.01 0.14 -0.04 2.02 2.05 2bzeA2 PRO 368 HG2 -0.20 0.03 0.05 -0.04 2.03 1.87 2bzeA2 PRO 368 HG3 -0.12 0.05 0.07 -0.04 2.03 1.99 2bzeA2 PRO 368 HD2 -0.22 0.10 0.08 -0.04 3.68 3.59 2bzeA2 PRO 368 HD3 -0.19 0.12 0.21 -0.04 3.65 3.74 2bzeA2 PHE 369 H 0.04 0.11 0.11 -0.55 8.34 8.04 2bzeA2 PHE 369 HA -0.33 0.07 0.51 -0.75 4.62 4.12 2bzeA2 PHE 369 HB2 -0.10 -0.09 0.11 -0.04 3.15 3.03 2bzeA2 PHE 369 HB3 -0.11 0.08 0.15 -0.04 3.06 3.13 2bzeA2 PHE 369 HD2 -0.04 -0.09 0.02 -0.04 7.28 7.12 2bzeA2 PHE 369 HE2 -0.03 0.02 0.02 -0.04 7.38 7.35 2bzeA2 PHE 369 HZ -0.03 0.03 0.02 -0.04 7.32 7.31 2bzeA2 PHE 370 H -0.51 0.30 0.22 -0.55 8.34 7.79 2bzeA2 PHE 370 HA -0.15 0.20 0.82 -0.75 4.62 4.74 2bzeA2 PHE 370 HB2 0.01 -0.07 0.11 -0.04 3.15 3.16 2bzeA2 PHE 370 HB3 -0.15 0.17 0.01 -0.04 3.06 3.04 2bzeA2 PHE 370 HD2 0.15 0.03 -0.36 -0.04 7.28 7.06 2bzeA2 PHE 370 HE2 0.16 0.02 -0.30 -0.04 7.38 7.22 2bzeA2 PHE 370 HZ 0.13 -0.03 -0.14 -0.04 7.32 7.24 2bzeA2 ALA 371 H 0.22 0.10 -0.17 -0.55 8.40 8.00 2bzeA2 ALA 371 HA 0.32 0.09 0.26 -0.75 4.34 4.26 2bzeA2 ALA 371 HB3 0.16 0.01 0.07 -0.04 1.41 1.61 2bzeA2 LYS 372 H 0.24 0.12 -0.45 -0.55 8.42 7.77 2bzeA2 LYS 372 HA 0.11 0.10 0.43 -0.75 4.32 4.19 2bzeA2 LYS 372 HB2 0.21 -0.03 0.04 -0.04 1.87 2.05 2bzeA2 LYS 372 HB3 0.06 0.03 0.01 -0.04 1.79 1.84 2bzeA2 LYS 372 HG2 0.07 -0.00 0.03 -0.04 1.46 1.52 2bzeA2 LYS 372 HG3 0.07 -0.01 -0.02 -0.04 1.46 1.47 2bzeA2 LYS 372 HD2 0.04 0.07 -0.33 -0.04 1.69 1.42 2bzeA2 LYS 372 HD3 0.03 -0.01 -0.06 -0.04 1.68 1.59 2bzeA2 LYS 372 HE2 -0.01 -0.02 -0.06 -0.04 2.99 2.85 2bzeA2 LYS 372 HE3 -0.02 -0.00 -0.19 -0.04 2.99 2.74 2bzeA2 THR 373 H 0.09 0.06 -0.29 -0.55 8.28 7.59 2bzeA2 THR 373 HA 0.02 0.05 0.25 -0.75 4.39 3.95 2bzeA2 THR 373 HB 0.05 0.14 0.12 -0.04 4.32 4.59 2bzeA2 THR 373 HG23 -0.18 0.01 -0.19 -0.04 1.22 0.82 2bzeA2 VAL 374 H 0.17 0.37 -0.24 -0.55 8.24 7.99 2bzeA2 VAL 374 HA 0.11 0.14 0.45 -0.75 4.13 4.07 2bzeA2 VAL 374 HB 0.07 -0.05 -0.07 -0.04 2.12 2.03 2bzeA2 VAL 374 HG13 0.03 0.02 -0.14 -0.04 0.97 0.84 2bzeA2 VAL 374 HG23 0.24 0.00 -0.17 -0.04 0.95 0.98 2bzeA2 THR 375 H 0.09 0.28 -0.33 -0.55 8.28 7.78 2bzeA2 THR 375 HA 0.01 0.17 0.38 -0.75 4.39 4.19 2bzeA2 THR 375 HB 0.05 0.09 0.23 -0.04 4.32 4.65 2bzeA2 THR 375 HG23 0.02 -0.01 0.01 -0.04 1.22 1.20 2bzeA2 GLY 376 H -0.10 0.75 0.48 -0.55 8.43 9.01 2bzeA2 GLY 376 HA2 -0.06 0.13 0.79 -0.51 4.01 4.37 2bzeA2 GLY 376 HA3 -0.16 -0.06 0.41 -0.51 4.01 3.69 2bzeA2 CYS 377 H -0.10 0.42 -0.28 -0.55 8.50 7.98 2bzeA2 CYS 377 HA -0.08 0.03 0.74 -0.75 4.58 4.51 2bzeA2 CYS 377 HB2 -0.00 0.07 0.13 -0.04 2.97 3.12 2bzeA2 CYS 377 HB3 0.04 0.28 0.22 -0.04 2.97 3.47 2bzeA2 PHE 378 H 0.13 0.49 0.20 -0.55 8.34 8.61 2bzeA2 PHE 378 HA -0.05 0.26 1.23 -0.75 4.62 5.30 2bzeA2 PHE 378 HB2 -0.25 -0.00 -0.02 -0.04 3.15 2.83 2bzeA2 PHE 378 HB3 -0.35 -0.04 -0.01 -0.04 3.06 2.62 2bzeA2 PHE 378 HD2 -0.33 -0.03 -0.22 -0.04 7.28 6.66 2bzeA2 PHE 378 HE2 0.03 -0.03 -0.02 -0.04 7.38 7.32 2bzeA2 PHE 378 HZ 0.22 -0.01 -0.00 -0.04 7.32 7.48 2bzeA2 VAL 379 H 0.19 0.73 0.42 -0.55 8.24 9.03 2bzeA2 VAL 379 HA 0.13 0.27 1.08 -0.75 4.13 4.86 2bzeA2 VAL 379 HB 0.05 0.01 -0.21 -0.04 2.12 1.93 2bzeA2 VAL 379 HG13 0.07 0.03 -0.17 -0.04 0.97 0.86 2bzeA2 VAL 379 HG23 0.00 0.10 -0.05 -0.04 0.95 0.96 2bzeA2 ARG 380 H -0.07 0.35 0.24 -0.55 8.46 8.43 2bzeA2 ARG 380 HA 0.16 0.20 0.96 -0.75 4.34 4.91 2bzeA2 ARG 380 HB2 -0.77 0.04 0.00 -0.04 1.90 1.13 2bzeA2 ARG 380 HB3 -0.25 0.02 0.16 -0.04 1.80 1.69 2bzeA2 ARG 380 HG2 -0.30 -0.08 -0.13 -0.04 1.67 1.12 2bzeA2 ARG 380 HG3 0.09 0.04 -0.24 -0.04 1.67 1.52 2bzeA2 ARG 380 HD2 -0.00 -0.08 -0.19 -0.04 3.22 2.91 2bzeA2 ARG 380 HD3 -0.02 -0.02 -0.18 -0.04 3.22 2.97 2bzeA2 ILE 381 H 0.05 0.77 0.33 -0.55 8.25 8.84 2bzeA2 ILE 381 HA -0.04 0.18 1.08 -0.75 4.18 4.64 2bzeA2 ILE 381 HB -0.18 -0.01 -0.20 -0.04 1.89 1.45 2bzeA2 ILE 381 HG12 -1.63 -0.02 -0.16 -0.04 1.49 -0.35 2bzeA2 ILE 381 HG13 -0.69 0.10 -0.28 -0.04 1.21 0.30 2bzeA2 ILE 381 HG23 -0.27 0.02 -0.14 -0.04 0.93 0.50 2bzeA2 ILE 381 HD13 -0.11 0.01 -0.15 -0.04 0.88 0.58 2bzeA2 GLY 382 H -0.06 0.37 0.19 -0.55 8.43 8.39 2bzeA2 GLY 382 HA2 -0.54 -0.00 0.37 -0.51 4.01 3.33 2bzeA2 GLY 382 HA3 -0.29 0.24 1.32 -0.51 4.01 4.78 2bzeA2 ILE 383 H -0.25 0.79 0.19 -0.55 8.25 8.43 2bzeA2 ILE 383 HA -0.19 0.16 1.05 -0.75 4.18 4.44 2bzeA2 ILE 383 HB -0.06 0.01 0.02 -0.04 1.89 1.83 2bzeA2 ILE 383 HG12 -0.15 0.03 -0.07 -0.04 1.49 1.26 2bzeA2 ILE 383 HG13 -0.09 0.00 0.13 -0.04 1.21 1.21 2bzeA2 ILE 383 HG23 -0.21 0.00 -0.30 -0.04 0.93 0.38 2bzeA2 ILE 383 HD13 -0.07 0.00 -0.09 -0.04 0.88 0.68 2bzeA2 GLY 384 H -0.13 0.21 0.03 -0.55 8.43 7.99 2bzeA2 GLY 384 HA2 -0.06 0.18 0.56 -0.51 4.01 4.18 2bzeA2 GLY 384 HA3 -0.05 0.03 0.26 -0.51 4.01 3.74 2bzeA2 ASN 385 H -0.13 0.06 -0.05 -0.55 8.53 7.87 2bzeA2 ASN 385 HA -0.06 0.29 0.96 -0.75 4.76 5.19 2bzeA2 ASN 385 HB2 -0.19 0.08 0.08 -0.04 2.88 2.81 2bzeA2 ASN 385 HB3 -0.36 -0.10 0.01 -0.04 2.79 2.30 2bzeA2 ASN 385 HD21 -0.06 0.05 -0.25 -0.04 7.03 6.73 2bzeA2 ASN 385 HD22 -0.05 0.02 -0.08 -0.04 7.74 7.59 2bzeA2 HIS 386 H 0.04 0.08 0.03 -0.55 8.41 8.01 2bzeA2 HIS 386 HA -0.01 0.13 0.37 -0.75 4.63 4.36 2bzeA2 HIS 386 HB2 -0.00 0.14 -0.17 -0.04 3.26 3.18 2bzeA2 HIS 386 HB3 -0.01 -0.08 -0.07 -0.04 3.20 3.00 2bzeA2 HIS 386 HD2 0.01 0.03 0.04 -0.04 6.97 7.01 2bzeA2 HIS 386 HE1 0.01 -0.00 -0.05 -0.04 7.75 7.66 2bzeA2 ASN 387 H 0.09 0.08 0.12 -0.55 8.53 8.27 2bzeA2 ASN 387 HA -0.02 0.15 0.38 -0.75 4.76 4.51 2bzeA2 ASN 387 HB2 0.07 0.04 0.14 -0.04 2.88 3.09 2bzeA2 ASN 387 HB3 0.03 -0.16 0.22 -0.04 2.79 2.84 2bzeA2 ASN 387 HD21 0.02 -0.03 0.02 -0.04 7.03 7.00 2bzeA2 ASN 387 HD22 0.01 0.03 -0.02 -0.04 7.74 7.72 2bzeA2 SER 388 H 0.01 -0.11 0.10 -0.55 8.46 7.92 2bzeA2 SER 388 HA -0.01 0.22 0.64 -0.75 4.49 4.58 2bzeA2 SER 388 HB2 -0.00 0.11 -0.27 -0.04 3.95 3.74 2bzeA2 SER 388 HB3 0.00 -0.06 -0.02 -0.04 3.93 3.81 2bzeA2 LYS 389 H 0.01 -0.06 0.16 -0.55 8.42 7.97 2bzeA2 LYS 389 HA 0.02 0.18 0.46 -0.75 4.32 4.22 2bzeA2 LYS 389 HB2 0.01 0.00 0.11 -0.04 1.87 1.95 2bzeA2 LYS 389 HB3 -0.00 -0.03 0.17 -0.04 1.79 1.88 2bzeA2 LYS 389 HG2 0.00 0.04 -0.40 -0.04 1.46 1.06 2bzeA2 LYS 389 HG3 0.01 0.02 -0.02 -0.04 1.46 1.43 2bzeA2 LYS 389 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.60 2bzeA2 LYS 389 HD3 0.00 0.03 -0.06 -0.04 1.68 1.60 2bzeA2 LYS 389 HE2 0.01 0.01 -0.00 -0.04 2.99 2.96 2bzeA2 LYS 389 HE3 0.00 -0.05 0.03 -0.04 2.99 2.93 2bzeA2 PRO 390 HA -0.00 0.05 0.62 -0.51 4.44 4.60 2bzeA2 PRO 390 HB2 0.28 -0.04 0.03 -0.04 2.28 2.51 2bzeA2 PRO 390 HB3 0.21 0.06 0.02 -0.04 2.02 2.27 2bzeA2 PRO 390 HG2 0.08 -0.02 0.14 -0.04 2.03 2.20 2bzeA2 PRO 390 HG3 0.07 0.08 0.10 -0.04 2.03 2.23 2bzeA2 PRO 390 HD2 0.04 0.05 0.21 -0.04 3.68 3.94 2bzeA2 PRO 390 HD3 0.03 0.36 0.36 -0.04 3.65 4.36 2bzeA2 VAL 391 H -0.19 0.19 -0.05 -0.55 8.24 7.64 2bzeA2 VAL 391 HA -0.01 0.24 0.96 -0.75 4.13 4.57 2bzeA2 VAL 391 HB -0.13 -0.05 -0.07 -0.04 2.12 1.83 2bzeA2 VAL 391 HG13 -0.06 0.00 -0.04 -0.04 0.97 0.83 2bzeA2 VAL 391 HG23 -0.04 0.03 -0.21 -0.04 0.95 0.70 2bzeA2 TYR 392 H 0.15 0.28 -0.08 -0.55 8.29 8.09 2bzeA2 TYR 392 HA -0.07 0.26 1.04 -0.75 4.56 5.04 2bzeA2 TYR 392 HB2 -0.00 -0.04 -0.07 -0.04 3.06 2.91 2bzeA2 TYR 392 HB3 -0.03 0.03 -0.08 -0.04 2.98 2.86 2bzeA2 TYR 392 HD2 -0.04 0.00 -0.30 -0.04 7.15 6.78 2bzeA2 TYR 392 HE2 -0.03 0.03 -0.07 -0.04 6.85 6.74 2bzeA2 ARG 393 H 0.06 0.77 0.34 -0.55 8.46 9.07 2bzeA2 ARG 393 HA 0.10 0.07 0.58 -0.75 4.34 4.33 2bzeA2 ARG 393 HB2 -0.59 0.02 0.06 -0.04 1.90 1.36 2bzeA2 ARG 393 HB3 -0.23 0.06 -0.17 -0.04 1.80 1.42 2bzeA2 ARG 393 HG2 -0.19 0.06 -0.09 -0.04 1.67 1.41 2bzeA2 ARG 393 HG3 -0.17 -0.00 -0.37 -0.04 1.67 1.08 2bzeA2 ARG 393 HD2 -1.00 0.03 -0.10 -0.04 3.22 2.11 2bzeA2 ARG 393 HD3 -0.29 -0.00 -0.14 -0.04 3.22 2.75 2bzeA2 VAL 394 H 0.24 0.15 0.14 -0.55 8.24 8.22 2bzeA2 VAL 394 HA 0.25 0.20 0.77 -0.75 4.13 4.60 2bzeA2 VAL 394 HB -0.25 -0.02 0.10 -0.04 2.12 1.90 2bzeA2 VAL 394 HG13 -1.11 0.01 -0.15 -0.04 0.97 -0.32 2bzeA2 VAL 394 HG23 -0.24 0.01 -0.12 -0.04 0.95 0.56 2bzeA2 ALA 395 H 0.15 0.77 0.39 -0.55 8.40 9.17 2bzeA2 ALA 395 HA 0.27 0.26 0.92 -0.75 4.34 5.03 2bzeA2 ALA 395 HB3 0.09 -0.02 -0.15 -0.04 1.41 1.29 2bzeA2 GLU 396 H 0.23 0.84 0.33 -0.55 8.60 9.46 2bzeA2 GLU 396 HA -0.37 0.16 0.74 -0.75 4.29 4.06 2bzeA2 GLU 396 HB2 0.30 -0.05 0.13 -0.04 2.09 2.43 2bzeA2 GLU 396 HB3 0.14 0.03 0.24 -0.04 1.99 2.35 2bzeA2 GLU 396 HG2 -0.15 0.06 -0.24 -0.04 2.34 1.97 2bzeA2 GLU 396 HG3 -0.55 0.06 -0.01 -0.04 2.34 1.80 2bzeA2 ILE 397 H -0.25 0.85 0.36 -0.55 8.25 8.66 2bzeA2 ILE 397 HA 0.03 0.12 0.76 -0.75 4.18 4.35 2bzeA2 ILE 397 HB -0.04 0.33 0.14 -0.04 1.89 2.27 2bzeA2 ILE 397 HG12 0.05 -0.06 -0.19 -0.04 1.49 1.24 2bzeA2 ILE 397 HG13 -0.00 0.03 -0.17 -0.04 1.21 1.02 2bzeA2 ILE 397 HG23 0.07 -0.08 -0.35 -0.04 0.93 0.53 2bzeA2 ILE 397 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.66 2bzeA2 THR 398 H 0.06 0.74 0.17 -0.55 8.28 8.70 2bzeA2 THR 398 HA 0.02 0.07 1.03 -0.75 4.39 4.76 2bzeA2 THR 398 HB 0.04 -0.05 0.05 -0.04 4.32 4.31 2bzeA2 THR 398 HG23 0.03 0.03 -0.26 -0.04 1.22 0.98 2bzeA2 GLY 399 H 0.06 0.16 -0.04 -0.55 8.43 8.07 2bzeA2 GLY 399 HA2 0.06 0.09 0.14 -0.51 4.01 3.79 2bzeA2 GLY 399 HA3 0.09 0.05 0.35 -0.51 4.01 3.99 2bzeA2 VAL 400 H 0.08 0.18 0.19 -0.55 8.24 8.14 2bzeA2 VAL 400 HA 0.13 0.27 1.13 -0.75 4.13 4.91 2bzeA2 VAL 400 HB 0.07 -0.08 0.12 -0.04 2.12 2.19 2bzeA2 VAL 400 HG13 0.07 0.03 -0.20 -0.04 0.97 0.83 2bzeA2 VAL 400 HG23 0.28 -0.03 -0.22 -0.04 0.95 0.94 2bzeA2 VAL 401 H 0.09 0.80 0.31 -0.55 8.24 8.89 2bzeA2 VAL 401 HA 0.03 0.16 0.95 -0.75 4.13 4.52 2bzeA2 VAL 401 HB 0.03 0.08 0.03 -0.04 2.12 2.22 2bzeA2 VAL 401 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 2bzeA2 VAL 401 HG23 0.06 -0.02 -0.23 -0.04 0.95 0.71 2bzeA2 GLU 402 H 0.02 0.15 0.18 -0.55 8.60 8.41 2bzeA2 GLU 402 HA 0.04 0.17 1.25 -0.75 4.29 5.00 2bzeA2 GLU 402 HB2 0.01 -0.05 0.12 -0.04 2.09 2.13 2bzeA2 GLU 402 HB3 0.01 0.17 0.10 -0.04 1.99 2.24 2bzeA2 GLU 402 HG2 0.00 0.02 -0.05 -0.04 2.34 2.27 2bzeA2 GLU 402 HG3 -0.00 -0.06 -0.11 -0.04 2.34 2.12 2bzeA2 THR 403 H 0.05 0.94 0.44 -0.55 8.28 9.16 2bzeA2 THR 403 HA 0.04 0.20 0.90 -0.75 4.39 4.78 2bzeA2 THR 403 HB 0.08 -0.08 0.08 -0.04 4.32 4.36 2bzeA2 THR 403 HG23 0.10 0.00 -0.22 -0.04 1.22 1.06 2bzeA2 ALA 404 H 0.04 0.16 0.11 -0.55 8.40 8.16 2bzeA2 ALA 404 HA 0.02 0.20 0.59 -0.75 4.34 4.39 2bzeA2 ALA 404 HB3 0.02 0.01 0.10 -0.04 1.41 1.50 2bzeA2 LYS 405 H 0.06 0.09 -0.52 -0.55 8.42 7.49 2bzeA2 LYS 405 HA 0.04 0.22 0.95 -0.75 4.32 4.77 2bzeA2 LYS 405 HB2 0.05 -0.03 -0.24 -0.04 1.87 1.61 2bzeA2 LYS 405 HB3 0.11 -0.05 0.01 -0.04 1.79 1.82 2bzeA2 LYS 405 HG2 0.04 0.06 -0.02 -0.04 1.46 1.50 2bzeA2 LYS 405 HG3 0.06 -0.03 -0.07 -0.04 1.46 1.37 2bzeA2 LYS 405 HD2 0.07 0.17 -0.42 -0.04 1.69 1.47 2bzeA2 LYS 405 HD3 0.06 -0.00 -0.11 -0.04 1.68 1.58 2bzeA2 LYS 405 HE2 0.21 -0.07 -0.29 -0.04 2.99 2.80 2bzeA2 LYS 405 HE3 0.19 -0.04 -0.40 -0.04 2.99 2.69 2bzeA2 VAL 406 H 0.01 0.20 0.02 -0.55 8.24 7.92 2bzeA2 VAL 406 HA -0.14 0.09 0.36 -0.75 4.13 3.69 2bzeA2 VAL 406 HB -0.02 0.01 0.04 -0.04 2.12 2.11 2bzeA2 VAL 406 HG13 -0.08 -0.00 -0.42 -0.04 0.97 0.42 2bzeA2 VAL 406 HG23 -0.04 -0.02 -0.10 -0.04 0.95 0.75 2bzeA2 TYR 407 H -0.48 0.61 0.30 -0.55 8.29 8.17 2bzeA2 TYR 407 HA 0.00 0.18 0.79 -0.75 4.56 4.78 2bzeA2 TYR 407 HB2 -0.02 0.01 -0.05 -0.04 3.06 2.96 2bzeA2 TYR 407 HB3 -0.01 0.02 -0.04 -0.04 2.98 2.91 2bzeA2 TYR 407 HD2 0.01 0.08 -0.12 -0.04 7.15 7.07 2bzeA2 TYR 407 HE2 0.04 -0.01 -0.04 -0.04 6.85 6.80 2bzeA2 GLN 408 H 0.13 0.14 0.11 -0.55 8.47 8.31 2bzeA2 GLN 408 HA 0.05 0.21 0.74 -0.75 4.36 4.61 2bzeA2 GLN 408 HB2 0.04 0.00 0.11 -0.04 2.15 2.26 2bzeA2 GLN 408 HB3 0.04 -0.04 0.22 -0.04 2.02 2.21 2bzeA2 GLN 408 HG2 0.03 0.05 0.02 -0.04 2.40 2.45 2bzeA2 GLN 408 HG3 0.02 -0.03 0.02 -0.04 2.39 2.36 2bzeA2 GLN 408 HE21 0.03 0.16 -0.05 -0.04 6.97 7.07 2bzeA2 GLN 408 HE22 0.03 -0.15 -0.31 -0.04 7.69 7.22 2bzeA2 LEU 409 H 0.09 0.46 0.29 -0.55 8.37 8.65 2bzeA2 LEU 409 HA 0.09 0.13 0.74 -0.75 4.35 4.55 2bzeA2 LEU 409 HB2 0.33 -0.06 -0.06 -0.04 1.64 1.81 2bzeA2 LEU 409 HB3 0.11 0.12 0.00 -0.04 1.64 1.83 2bzeA2 LEU 409 HG 0.09 -0.01 0.05 -0.04 1.64 1.73 2bzeA2 LEU 409 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 2bzeA2 LEU 409 HD23 0.17 0.00 -0.06 -0.04 0.89 0.97 2bzeA2 GLY 410 H 0.06 0.08 0.08 -0.55 8.43 8.10 2bzeA2 GLY 410 HA2 0.07 0.01 0.25 -0.51 4.01 3.83 2bzeA2 GLY 410 HA3 0.04 0.01 0.38 -0.51 4.01 3.93 2bzeA2 GLY 411 H 0.03 0.03 0.14 -0.55 8.43 8.09 2bzeA2 GLY 411 HA2 0.02 -0.05 0.40 -0.51 4.01 3.88 2bzeA2 GLY 411 HA3 0.03 0.20 0.12 -0.51 4.01 3.85 2bzeA2 THR 412 H 0.03 0.46 -0.26 -0.55 8.28 7.96 2bzeA2 THR 412 HA 0.03 0.11 0.60 -0.75 4.39 4.37 2bzeA2 THR 412 HB 0.05 0.14 -0.07 -0.04 4.32 4.40 2bzeA2 THR 412 HG23 0.05 -0.04 -0.15 -0.04 1.22 1.04 2bzeA2 ARG 413 H 0.00 0.23 0.05 -0.55 8.46 8.19 2bzeA2 ARG 413 HA -0.05 0.32 1.08 -0.75 4.34 4.93 2bzeA2 ARG 413 HB2 -0.01 -0.01 0.09 -0.04 1.90 1.93 2bzeA2 ARG 413 HB3 -0.04 -0.03 -0.05 -0.04 1.80 1.64 2bzeA2 ARG 413 HG2 -0.01 -0.02 -0.10 -0.04 1.67 1.51 2bzeA2 ARG 413 HG3 -0.01 0.09 -0.08 -0.04 1.67 1.62 2bzeA2 ARG 413 HD2 0.01 -0.07 -0.93 -0.04 3.22 2.18 2bzeA2 ARG 413 HD3 0.00 0.00 -0.20 -0.04 3.22 2.98 2bzeA2 THR 414 H -0.26 0.41 0.16 -0.55 8.28 8.05 2bzeA2 THR 414 HA -0.12 0.23 0.99 -0.75 4.39 4.74 2bzeA2 THR 414 HB -0.05 0.13 -0.18 -0.04 4.32 4.17 2bzeA2 THR 414 HG23 -0.25 -0.01 0.00 -0.04 1.22 0.92 2bzeA2 ASN 415 H -0.12 0.25 0.09 -0.55 8.53 8.21 2bzeA2 ASN 415 HA -0.15 0.31 0.84 -0.75 4.76 5.01 2bzeA2 ASN 415 HB2 0.01 0.04 -0.09 -0.04 2.88 2.80 2bzeA2 ASN 415 HB3 -0.04 -0.07 -0.32 -0.04 2.79 2.32 2bzeA2 ASN 415 HD21 0.00 0.56 0.17 -0.04 7.03 7.72 2bzeA2 ASN 415 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.68 2bzeA2 LYS 416 H -0.10 0.18 -0.20 -0.55 8.42 7.74 2bzeA2 LYS 416 HA 0.09 0.16 1.35 -0.75 4.32 5.16 2bzeA2 LYS 416 HB2 0.08 0.15 -0.04 -0.04 1.87 2.03 2bzeA2 LYS 416 HB3 0.02 -0.01 -0.16 -0.04 1.79 1.61 2bzeA2 LYS 416 HG2 -0.00 0.04 -0.11 -0.04 1.46 1.35 2bzeA2 LYS 416 HG3 -0.01 -0.14 -0.09 -0.04 1.46 1.18 2bzeA2 LYS 416 HD2 0.15 0.05 -0.07 -0.04 1.69 1.78 2bzeA2 LYS 416 HD3 0.15 -0.08 -0.02 -0.04 1.68 1.69 2bzeA2 LYS 416 HE2 0.25 0.00 -0.17 -0.04 2.99 3.04 2bzeA2 LYS 416 HE3 0.49 -0.03 -0.17 -0.04 2.99 3.24 2bzeA2 GLY 417 H 0.12 0.84 0.38 -0.55 8.43 9.23 2bzeA2 GLY 417 HA2 0.16 0.03 0.28 -0.51 4.01 3.96 2bzeA2 GLY 417 HA3 0.22 0.08 1.01 -0.51 4.01 4.81 2bzeA2 LEU 418 H 0.18 0.23 0.24 -0.55 8.37 8.47 2bzeA2 LEU 418 HA 0.14 0.27 1.06 -0.75 4.35 5.07 2bzeA2 LEU 418 HB2 0.14 -0.08 -0.11 -0.04 1.64 1.55 2bzeA2 LEU 418 HB3 0.12 0.13 -0.05 -0.04 1.64 1.80 2bzeA2 LEU 418 HG 0.10 0.01 -0.13 -0.04 1.64 1.58 2bzeA2 LEU 418 HD13 0.24 0.02 -0.18 -0.04 0.93 0.97 2bzeA2 LEU 418 HD23 0.15 -0.04 -0.11 -0.04 0.89 0.85 2bzeA2 GLN 419 H 0.10 0.61 -0.01 -0.55 8.47 8.62 2bzeA2 GLN 419 HA 0.09 0.02 0.83 -0.75 4.36 4.55 2bzeA2 GLN 419 HB2 0.06 -0.10 -0.01 -0.04 2.15 2.05 2bzeA2 GLN 419 HB3 0.06 0.41 0.28 -0.04 2.02 2.74 2bzeA2 GLN 419 HG2 0.05 -0.03 -0.11 -0.04 2.40 2.27 2bzeA2 GLN 419 HG3 0.07 0.13 -0.27 -0.04 2.39 2.27 2bzeA2 GLN 419 HE21 0.03 -0.02 -0.34 -0.04 6.97 6.60 2bzeA2 GLN 419 HE22 0.01 -0.01 -0.14 -0.04 7.69 7.51 2bzeA2 LEU 420 H 0.17 0.39 0.29 -0.55 8.37 8.67 2bzeA2 LEU 420 HA 0.13 0.33 0.91 -0.75 4.35 4.96 2bzeA2 LEU 420 HB2 0.42 0.07 0.03 -0.04 1.64 2.11 2bzeA2 LEU 420 HB3 0.18 -0.08 -0.06 -0.04 1.64 1.63 2bzeA2 LEU 420 HG 0.32 -0.04 -0.04 -0.04 1.64 1.84 2bzeA2 LEU 420 HD13 0.06 -0.01 -0.17 -0.04 0.93 0.76 2bzeA2 LEU 420 HD23 0.12 -0.01 -0.39 -0.04 0.89 0.57 2bzeA2 ARG 421 H 0.14 0.52 0.28 -0.55 8.46 8.85 2bzeA2 ARG 421 HA 0.18 0.66 0.95 -0.75 4.34 5.38 2bzeA2 ARG 421 HB2 0.11 0.03 -0.20 -0.04 1.90 1.80 2bzeA2 ARG 421 HB3 0.12 -0.03 0.03 -0.04 1.80 1.89 2bzeA2 ARG 421 HG2 0.14 0.01 -0.29 -0.04 1.67 1.49 2bzeA2 ARG 421 HG3 0.12 -0.29 -0.37 -0.04 1.67 1.09 2bzeA2 ARG 421 HD2 0.07 0.11 -0.02 -0.04 3.22 3.33 2bzeA2 ARG 421 HD3 0.07 -0.05 -0.16 -0.04 3.22 3.04 2bzeA2 HIS 422 H 0.25 0.41 0.06 -0.55 8.41 8.60 2bzeA2 HIS 422 HA 0.32 0.18 1.01 -0.75 4.63 5.40 2bzeA2 HIS 422 HB2 0.15 0.00 -0.02 -0.04 3.26 3.36 2bzeA2 HIS 422 HB3 0.13 -0.01 0.14 -0.04 3.20 3.42 2bzeA2 HIS 422 HD2 0.08 0.00 -0.02 -0.04 6.97 7.00 2bzeA2 HIS 422 HE1 0.19 -0.17 -0.21 -0.04 7.75 7.52 2bzeA2 GLY 423 H 0.22 0.24 -0.10 -0.55 8.43 8.24 2bzeA2 GLY 423 HA2 -0.14 0.08 -0.11 -0.51 4.01 3.33 2bzeA2 GLY 423 HA3 -0.08 0.03 0.14 -0.51 4.01 3.59 2bzeA2 ASN 424 H -0.01 0.31 0.08 -0.55 8.53 8.36 2bzeA2 ASN 424 HA 0.04 0.19 0.93 -0.75 4.76 5.17 2bzeA2 ASN 424 HB2 -0.00 -0.00 0.06 -0.04 2.88 2.89 2bzeA2 ASN 424 HB3 0.01 0.02 0.23 -0.04 2.79 3.02 2bzeA2 ASN 424 HD21 -0.01 0.10 0.08 -0.04 7.03 7.17 2bzeA2 ASN 424 HD22 0.00 -0.03 0.03 -0.04 7.74 7.70 2bzeA2 ASP 425 H 0.10 0.21 -0.64 -0.55 8.40 7.53 2bzeA2 ASP 425 HA 0.08 0.11 0.30 -0.75 4.63 4.37 2bzeA2 ASP 425 HB2 0.17 0.21 0.02 -0.04 2.71 3.07 2bzeA2 ASP 425 HB3 0.20 -0.40 0.23 -0.04 2.70 2.69 2bzeA2 GLN 426 H 0.06 0.18 -0.06 -0.55 8.47 8.11 2bzeA2 GLN 426 HA 0.09 0.38 1.07 -0.75 4.36 5.15 2bzeA2 GLN 426 HB2 0.05 -0.02 -0.01 -0.04 2.15 2.13 2bzeA2 GLN 426 HB3 0.04 -0.02 0.17 -0.04 2.02 2.16 2bzeA2 GLN 426 HG2 0.04 -0.00 -0.23 -0.04 2.40 2.17 2bzeA2 GLN 426 HG3 0.05 0.05 -0.09 -0.04 2.39 2.36 2bzeA2 GLN 426 HE21 0.04 0.02 -0.06 -0.04 6.97 6.92 2bzeA2 GLN 426 HE22 0.02 -0.02 -0.04 -0.04 7.69 7.61 2bzeA2 ARG 427 H 0.11 0.86 0.26 -0.55 8.46 9.15 2bzeA2 ARG 427 HA -0.03 0.11 0.86 -0.75 4.34 4.52 2bzeA2 ARG 427 HB2 0.01 0.01 -0.26 -0.04 1.90 1.62 2bzeA2 ARG 427 HB3 0.13 -0.00 -0.12 -0.04 1.80 1.76 2bzeA2 ARG 427 HG2 -0.71 0.11 -0.27 -0.04 1.67 0.76 2bzeA2 ARG 427 HG3 -0.23 -0.03 0.04 -0.04 1.67 1.40 2bzeA2 ARG 427 HD2 0.06 -0.03 -0.12 -0.04 3.22 3.09 2bzeA2 ARG 427 HD3 -0.37 -0.00 -0.07 -0.04 3.22 2.74 2bzeA2 VAL 428 H -0.14 0.15 0.15 -0.55 8.24 7.84 2bzeA2 VAL 428 HA 0.05 0.11 0.92 -0.75 4.13 4.46 2bzeA2 VAL 428 HB 0.01 -0.00 -0.03 -0.04 2.12 2.06 2bzeA2 VAL 428 HG13 -0.07 -0.01 0.04 -0.04 0.97 0.89 2bzeA2 VAL 428 HG23 0.05 0.04 -0.23 -0.04 0.95 0.77 2bzeA2 PHE 429 H 0.20 0.50 0.35 -0.55 8.34 8.84 2bzeA2 PHE 429 HA 0.09 0.19 0.89 -0.75 4.62 5.04 2bzeA2 PHE 429 HB2 0.08 0.01 -0.01 -0.04 3.15 3.18 2bzeA2 PHE 429 HB3 0.13 -0.01 0.04 -0.04 3.06 3.18 2bzeA2 PHE 429 HD2 -0.06 -0.02 -0.11 -0.04 7.28 7.05 2bzeA2 PHE 429 HE2 -0.15 0.00 -0.13 -0.04 7.38 7.06 2bzeA2 PHE 429 HZ -0.08 -0.01 -0.13 -0.04 7.32 7.06 2bzeA2 ARG 430 H 0.47 0.16 0.19 -0.55 8.46 8.73 2bzeA2 ARG 430 HA 0.19 0.29 0.83 -0.75 4.34 4.89 2bzeA2 ARG 430 HB2 -0.11 -0.03 0.08 -0.04 1.90 1.80 2bzeA2 ARG 430 HB3 -0.67 -0.01 0.08 -0.04 1.80 1.16 2bzeA2 ARG 430 HG2 -0.10 0.05 -0.05 -0.04 1.67 1.53 2bzeA2 ARG 430 HG3 0.13 0.07 -0.18 -0.04 1.67 1.65 2bzeA2 ARG 430 HD2 0.14 -0.15 -0.19 -0.04 3.22 2.98 2bzeA2 ARG 430 HD3 0.31 0.01 0.01 -0.04 3.22 3.51 2bzeA2 LEU 431 H 0.23 0.33 0.20 -0.55 8.37 8.59 2bzeA2 LEU 431 HA 0.09 0.09 0.24 -0.75 4.35 4.02 2bzeA2 LEU 431 HB2 0.27 0.03 0.03 -0.04 1.64 1.93 2bzeA2 LEU 431 HB3 0.11 0.01 0.10 -0.04 1.64 1.82 2bzeA2 LEU 431 HG 0.41 0.09 0.14 -0.04 1.64 2.23 2bzeA2 LEU 431 HD13 0.19 0.00 -0.13 -0.04 0.93 0.95 2bzeA2 LEU 431 HD23 0.18 -0.01 -0.06 -0.04 0.89 0.96 2bzeA2 GLU 432 H -0.28 0.01 -0.48 -0.55 8.60 7.31 2bzeA2 GLU 432 HA -0.14 0.10 0.40 -0.75 4.29 3.90 2bzeA2 GLU 432 HB2 -0.44 0.07 0.04 -0.04 2.09 1.72 2bzeA2 GLU 432 HB3 -0.47 0.00 0.03 -0.04 1.99 1.52 2bzeA2 GLU 432 HG2 -0.69 -0.16 -0.06 -0.04 2.34 1.39 2bzeA2 GLU 432 HG3 -1.42 0.08 -0.14 -0.04 2.34 0.82 2bzeA2 PHE 433 H -0.03 0.32 -0.19 -0.55 8.34 7.88 2bzeA2 PHE 433 HA -0.01 0.18 0.67 -0.75 4.62 4.70 2bzeA2 PHE 433 HB2 0.06 0.01 0.11 -0.04 3.15 3.29 2bzeA2 PHE 433 HB3 -0.03 0.07 0.18 -0.04 3.06 3.24 2bzeA2 PHE 433 HD2 0.06 -0.06 0.08 -0.04 7.28 7.32 2bzeA2 PHE 433 HE2 -0.01 0.01 0.01 -0.04 7.38 7.34 2bzeA2 PHE 433 HZ -0.02 0.02 -0.01 -0.04 7.32 7.27 2bzeA2 VAL 434 H 0.07 0.07 -0.35 -0.55 8.24 7.48 2bzeA2 VAL 434 HA 0.04 0.09 0.53 -0.75 4.13 4.04 2bzeA2 VAL 434 HB 0.02 0.15 0.17 -0.04 2.12 2.42 2bzeA2 VAL 434 HG13 -0.03 -0.04 -0.16 -0.04 0.97 0.71 2bzeA2 VAL 434 HG23 0.07 0.03 -0.10 -0.04 0.95 0.91 2bzeA2 SER 435 H 0.02 0.61 0.44 -0.55 8.46 8.98 2bzeA2 SER 435 HA 0.04 0.10 0.63 -0.75 4.49 4.50 2bzeA2 SER 435 HB2 -0.08 0.02 0.08 -0.04 3.95 3.94 2bzeA2 SER 435 HB3 -0.02 -0.08 0.10 -0.04 3.93 3.90 2bzeA2 ASN 436 H -0.07 0.19 0.22 -0.55 8.53 8.33 2bzeA2 ASN 436 HA -0.11 0.15 0.91 -0.75 4.76 4.96 2bzeA2 ASN 436 HB2 -0.07 0.06 0.10 -0.04 2.88 2.93 2bzeA2 ASN 436 HB3 -0.08 0.04 0.16 -0.04 2.79 2.87 2bzeA2 ASN 436 HD21 -0.04 0.07 0.08 -0.04 7.03 7.11 2bzeA2 ASN 436 HD22 -0.02 0.03 0.04 -0.04 7.74 7.76 2bzeA2 GLN 437 H -0.20 -0.02 -0.10 -0.55 8.47 7.61 2bzeA2 GLN 437 HA -0.16 0.10 0.50 -0.75 4.36 4.05 2bzeA2 GLN 437 HB2 -0.35 0.00 -0.01 -0.04 2.15 1.75 2bzeA2 GLN 437 HB3 -0.20 0.05 0.05 -0.04 2.02 1.88 2bzeA2 GLN 437 HG2 -0.19 0.05 -0.00 -0.04 2.40 2.22 2bzeA2 GLN 437 HG3 -0.13 0.01 -0.02 -0.04 2.39 2.21 2bzeA2 GLN 437 HE21 -0.06 0.08 0.03 -0.04 6.97 6.98 2bzeA2 GLN 437 HE22 -0.00 0.05 0.08 -0.04 7.69 7.78 2bzeA2 GLU 438 H -0.15 0.07 0.15 -0.55 8.60 8.13 2bzeA2 GLU 438 HA -0.23 0.11 0.39 -0.75 4.29 3.81 2bzeA2 GLU 438 HB2 -0.07 -0.02 0.05 -0.04 2.09 2.01 2bzeA2 GLU 438 HB3 -0.03 0.00 0.09 -0.04 1.99 2.01 2bzeA2 GLU 438 HG2 -0.06 0.08 0.04 -0.04 2.34 2.36 2bzeA2 GLU 438 HG3 -0.08 -0.03 0.11 -0.04 2.34 2.30 2bzeA2 PHE 439 H -0.01 0.12 0.10 -0.55 8.34 7.99 2bzeA2 PHE 439 HA -0.04 0.09 0.43 -0.75 4.62 4.35 2bzeA2 PHE 439 HB2 -0.01 0.07 -0.01 -0.04 3.15 3.16 2bzeA2 PHE 439 HB3 0.03 -0.07 0.02 -0.04 3.06 3.01 2bzeA2 PHE 439 HD2 -0.03 -0.04 -0.16 -0.04 7.28 7.01 2bzeA2 PHE 439 HE2 -0.04 0.08 -0.17 -0.04 7.38 7.20 2bzeA2 PHE 439 HZ -0.05 -0.00 -0.67 -0.04 7.32 6.56 2bzeA2 THR 440 H 0.24 0.18 0.21 -0.55 8.28 8.35 2bzeA2 THR 440 HA 0.07 0.25 0.64 -0.75 4.39 4.59 2bzeA2 THR 440 HB 0.02 0.23 -0.12 -0.04 4.32 4.41 2bzeA2 THR 440 HG23 0.05 -0.04 -0.06 -0.04 1.22 1.13 2bzeA2 GLU 441 H 0.04 0.26 0.17 -0.55 8.60 8.53 2bzeA2 GLU 441 HA 0.08 0.09 0.32 -0.75 4.29 4.02 2bzeA2 GLU 441 HB2 0.03 0.09 0.08 -0.04 2.09 2.25 2bzeA2 GLU 441 HB3 -0.01 0.05 0.15 -0.04 1.99 2.14 2bzeA2 GLU 441 HG2 0.03 -0.06 0.17 -0.04 2.34 2.43 2bzeA2 GLU 441 HG3 0.04 0.04 -0.01 -0.04 2.34 2.37 2bzeA2 SER 442 H 0.08 0.11 -0.08 -0.55 8.46 8.01 2bzeA2 SER 442 HA 0.09 0.13 0.42 -0.75 4.49 4.37 2bzeA2 SER 442 HB2 0.05 0.04 0.11 -0.04 3.95 4.11 2bzeA2 SER 442 HB3 0.07 -0.02 0.07 -0.04 3.93 4.02 2bzeA2 GLU 443 H 0.14 0.05 -0.33 -0.55 8.60 7.92 2bzeA2 GLU 443 HA 0.17 0.16 0.34 -0.75 4.29 4.20 2bzeA2 GLU 443 HB2 0.29 0.01 0.11 -0.04 2.09 2.45 2bzeA2 GLU 443 HB3 0.28 0.02 -0.07 -0.04 1.99 2.18 2bzeA2 GLU 443 HG2 0.12 -0.12 0.01 -0.04 2.34 2.31 2bzeA2 GLU 443 HG3 0.13 0.07 -0.05 -0.04 2.34 2.45 2bzeA2 PHE 444 H 0.27 0.45 -0.05 -0.55 8.34 8.46 2bzeA2 PHE 444 HA 0.09 0.04 0.38 -0.75 4.62 4.38 2bzeA2 PHE 444 HB2 -0.01 -0.03 0.03 -0.04 3.15 3.11 2bzeA2 PHE 444 HB3 0.05 0.12 0.09 -0.04 3.06 3.29 2bzeA2 PHE 444 HD2 -0.07 0.00 -0.23 -0.04 7.28 6.94 2bzeA2 PHE 444 HE2 -0.02 0.03 -0.18 -0.04 7.38 7.17 2bzeA2 PHE 444 HZ 0.19 0.49 -0.29 -0.04 7.32 7.67 2bzeA2 MET 445 H 0.25 0.63 -0.16 -0.55 8.47 8.64 2bzeA2 MET 445 HA 0.13 0.02 0.44 -0.75 4.52 4.36 2bzeA2 MET 445 HB2 0.10 0.10 0.20 -0.04 2.15 2.51 2bzeA2 MET 445 HB3 0.06 -0.01 0.03 -0.04 2.03 2.07 2bzeA2 MET 445 HG2 0.11 -0.02 0.05 -0.04 2.63 2.72 2bzeA2 MET 445 HG3 0.14 0.16 0.07 -0.04 2.56 2.89 2bzeA2 MET 445 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.06 2bzeA2 LYS 446 H 0.14 0.51 -0.11 -0.55 8.42 8.41 2bzeA2 LYS 446 HA 0.10 0.03 0.39 -0.75 4.32 4.08 2bzeA2 LYS 446 HB2 0.24 0.11 0.27 -0.04 1.87 2.45 2bzeA2 LYS 446 HB3 0.26 -0.01 0.09 -0.04 1.79 2.09 2bzeA2 LYS 446 HG2 0.11 -0.03 0.09 -0.04 1.46 1.58 2bzeA2 LYS 446 HG3 0.12 0.30 0.21 -0.04 1.46 2.04 2bzeA2 LYS 446 HD2 0.14 -0.08 0.08 -0.04 1.69 1.78 2bzeA2 LYS 446 HD3 0.10 0.03 0.09 -0.04 1.68 1.85 2bzeA2 LYS 446 HE2 0.07 -0.00 0.02 -0.04 2.99 3.04 2bzeA2 LYS 446 HE3 0.09 -0.07 -0.10 -0.04 2.99 2.87 2bzeA2 TRP 447 H 0.26 0.44 -0.20 -0.55 7.97 7.92 2bzeA2 TRP 447 HA -0.36 0.07 0.47 -0.75 4.62 4.05 2bzeA2 TRP 447 HB2 -0.02 -0.06 0.19 -0.04 3.23 3.29 2bzeA2 TRP 447 HB3 -0.34 0.11 0.22 -0.04 3.23 3.18 2bzeA2 TRP 447 HD1 -0.08 0.05 0.08 -0.04 7.22 7.23 2bzeA2 TRP 447 HE1 0.12 0.02 -0.00 -0.04 10.20 10.30 2bzeA2 TRP 447 HE3 -1.31 0.07 0.02 -0.04 7.59 6.33 2bzeA2 TRP 447 HZ2 0.00 0.05 -0.01 -0.04 7.44 7.44 2bzeA2 TRP 447 HZ3 -1.09 0.01 -0.04 -0.04 7.13 5.97 2bzeA2 TRP 447 HH2 -0.31 -0.01 0.04 -0.04 7.19 6.88 2bzeA2 LYS 448 H -0.18 0.73 0.03 -0.55 8.42 8.45 2bzeA2 LYS 448 HA -0.83 0.00 0.49 -0.75 4.32 3.23 2bzeA2 LYS 448 HB2 -0.24 -0.04 0.12 -0.04 1.87 1.67 2bzeA2 LYS 448 HB3 -0.10 0.11 0.28 -0.04 1.79 2.04 2bzeA2 LYS 448 HG2 -0.04 -0.04 0.01 -0.04 1.46 1.34 2bzeA2 LYS 448 HG3 -0.14 0.05 -0.26 -0.04 1.46 1.07 2bzeA2 LYS 448 HD2 -0.13 0.00 -0.05 -0.04 1.69 1.47 2bzeA2 LYS 448 HD3 -0.17 -0.04 0.05 -0.04 1.68 1.47 2bzeA2 LYS 448 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.94 2bzeA2 LYS 448 HE3 -0.07 0.01 0.04 -0.04 2.99 2.93 2bzeA2 GLU 449 H -0.13 0.64 -0.21 -0.55 8.60 8.35 2bzeA2 GLU 449 HA -0.10 0.02 0.34 -0.75 4.29 3.79 2bzeA2 GLU 449 HB2 -0.03 0.13 0.11 -0.04 2.09 2.25 2bzeA2 GLU 449 HB3 -0.04 -0.04 0.09 -0.04 1.99 1.95 2bzeA2 GLU 449 HG2 -0.09 -0.09 0.03 -0.04 2.34 2.16 2bzeA2 GLU 449 HG3 -0.02 0.26 0.04 -0.04 2.34 2.58 2bzeA2 ALA 450 H -0.26 0.32 -0.40 -0.55 8.40 7.51 2bzeA2 ALA 450 HA -0.12 0.06 0.38 -0.75 4.34 3.90 2bzeA2 ALA 450 HB3 -0.52 0.08 -0.04 -0.04 1.41 0.90 2bzeA2 MET 451 H -0.53 0.71 -0.01 -0.55 8.47 8.09 2bzeA2 MET 451 HA -0.22 -0.07 0.47 -0.75 4.52 3.95 2bzeA2 MET 451 HB2 -0.61 0.07 0.15 -0.04 2.15 1.72 2bzeA2 MET 451 HB3 -0.36 0.14 -0.09 -0.04 2.03 1.68 2bzeA2 MET 451 HG2 -1.39 0.21 0.07 -0.04 2.63 1.47 2bzeA2 MET 451 HG3 -1.76 -0.05 -0.06 -0.04 2.56 0.65 2bzeA2 MET 451 HE3 0.09 0.00 -0.10 -0.04 2.10 2.06 2bzeA2 PHE 452 H -0.10 0.58 -0.11 -0.55 8.34 8.15 2bzeA2 PHE 452 HA -0.13 0.09 0.29 -0.75 4.62 4.11 2bzeA2 PHE 452 HB2 -0.17 0.09 0.13 -0.04 3.15 3.16 2bzeA2 PHE 452 HB3 -0.12 0.06 0.10 -0.04 3.06 3.05 2bzeA2 PHE 452 HD2 -0.08 0.02 -0.11 -0.04 7.28 7.06 2bzeA2 PHE 452 HE2 -0.04 -0.02 -0.02 -0.04 7.38 7.25 2bzeA2 PHE 452 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.21 2bzeA2 SER 453 H 0.03 0.47 -0.25 -0.55 8.46 8.16 2bzeA2 SER 453 HA 0.06 0.01 0.41 -0.75 4.49 4.21 2bzeA2 SER 453 HB2 0.02 0.04 0.17 -0.04 3.95 4.14 2bzeA2 SER 453 HB3 -0.02 0.08 0.23 -0.04 3.93 4.17 2bzeA2 ALA 454 H -0.07 0.39 -0.32 -0.55 8.40 7.85 2bzeA2 ALA 454 HA -0.03 0.03 0.47 -0.75 4.34 4.06 2bzeA2 ALA 454 HB3 -0.05 -0.03 -0.01 -0.04 1.41 1.28 2bzeA2 GLY 455 H -0.14 0.30 -0.43 -0.55 8.43 7.61 2bzeA2 GLY 455 HA2 -0.12 0.11 0.82 -0.51 4.01 4.31 2bzeA2 GLY 455 HA3 -0.25 0.05 0.28 -0.51 4.01 3.58 2bzeA2 MET 456 H -0.12 0.32 -0.02 -0.55 8.47 8.11 2bzeA2 MET 456 HA -0.07 0.05 0.55 -0.75 4.52 4.31 2bzeA2 MET 456 HB2 -0.07 -0.04 0.10 -0.04 2.15 2.09 2bzeA2 MET 456 HB3 -0.02 0.06 -0.01 -0.04 2.03 2.02 2bzeA2 MET 456 HG2 -0.02 0.00 -0.10 -0.04 2.63 2.48 2bzeA2 MET 456 HG3 -0.02 0.02 -0.14 -0.04 2.56 2.38 2bzeA2 MET 456 HE3 0.07 0.04 -0.01 -0.04 2.10 2.15 2bzeA2 GLN 457 H -0.04 0.09 0.16 -0.55 8.47 8.12 2bzeA2 GLN 457 HA -0.07 0.07 0.51 -0.75 4.36 4.12 2bzeA2 GLN 457 HB2 -0.04 0.04 0.10 -0.04 2.15 2.21 2bzeA2 GLN 457 HB3 -0.00 -0.04 0.06 -0.04 2.02 2.00 2bzeA2 GLN 457 HG2 0.02 0.34 -0.03 -0.04 2.40 2.69 2bzeA2 GLN 457 HG3 -0.01 -0.06 0.08 -0.04 2.39 2.36 2bzeA2 GLN 457 HE21 0.03 0.05 -0.06 -0.04 6.97 6.95 2bzeA2 GLN 457 HE22 0.02 -0.05 -0.03 -0.04 7.69 7.59 2bzeA2 LEU 458 H -0.02 0.07 0.15 -0.55 8.37 8.02 2bzeA2 LEU 458 HA -0.04 0.14 0.58 -0.75 4.35 4.27 2bzeA2 LEU 458 HB2 0.03 -0.07 0.12 -0.04 1.64 1.68 2bzeA2 LEU 458 HB3 0.09 0.09 0.10 -0.04 1.64 1.88 2bzeA2 LEU 458 HG -0.04 -0.03 0.05 -0.04 1.64 1.58 2bzeA2 LEU 458 HD13 -0.64 0.01 0.05 -0.04 0.93 0.31 2bzeA2 LEU 458 HD23 -0.16 0.01 -0.00 -0.04 0.89 0.69 2bzeA2 PRO 459 HA 0.15 0.12 0.45 -0.51 4.44 4.64 2bzeA2 PRO 459 HB2 0.23 0.00 0.03 -0.04 2.28 2.49 2bzeA2 PRO 459 HB3 0.25 0.09 0.13 -0.04 2.02 2.44 2bzeA2 PRO 459 HG2 0.34 -0.02 0.06 -0.04 2.03 2.37 2bzeA2 PRO 459 HG3 0.61 0.13 0.09 -0.04 2.03 2.82 2bzeA2 PRO 459 HD2 0.37 0.07 0.23 -0.04 3.68 4.31 2bzeA2 PRO 459 HD3 0.42 0.19 0.26 -0.04 3.65 4.48 2bzeA2 THR 460 H 0.11 0.12 0.23 -0.55 8.28 8.20 2bzeA2 THR 460 HA 0.11 0.29 1.07 -0.75 4.39 5.11 2bzeA2 THR 460 HB 0.07 -0.02 0.19 -0.04 4.32 4.52 2bzeA2 THR 460 HG23 0.06 0.06 -0.12 -0.04 1.22 1.18 2bzeA2 LEU 461 H 0.10 0.85 0.31 -0.55 8.37 9.09 2bzeA2 LEU 461 HA 0.09 0.08 0.39 -0.75 4.35 4.15 2bzeA2 LEU 461 HB2 0.10 0.21 0.10 -0.04 1.64 2.01 2bzeA2 LEU 461 HB3 0.07 -0.02 0.10 -0.04 1.64 1.76 2bzeA2 LEU 461 HG 0.12 0.18 -0.27 -0.04 1.64 1.63 2bzeA2 LEU 461 HD13 0.07 0.02 0.03 -0.04 0.93 1.01 2bzeA2 LEU 461 HD23 0.08 -0.02 -0.19 -0.04 0.89 0.72 2bzeA2 ASP 462 H 0.07 0.11 -0.44 -0.55 8.40 7.60 2bzeA2 ASP 462 HA 0.05 0.13 0.49 -0.75 4.63 4.55 2bzeA2 ASP 462 HB2 0.05 -0.09 0.11 -0.04 2.71 2.73 2bzeA2 ASP 462 HB3 0.05 0.02 0.05 -0.04 2.70 2.78 2bzeA2 GLU 463 H 0.08 0.10 -0.22 -0.55 8.60 8.01 2bzeA2 GLU 463 HA 0.06 0.13 0.33 -0.75 4.29 4.06 2bzeA2 GLU 463 HB2 0.07 0.07 0.11 -0.04 2.09 2.30 2bzeA2 GLU 463 HB3 0.09 -0.12 0.24 -0.04 1.99 2.16 2bzeA2 GLU 463 HG2 0.14 -0.09 0.09 -0.04 2.34 2.44 2bzeA2 GLU 463 HG3 0.13 0.08 -0.23 -0.04 2.34 2.28 2bzeA2 ILE 464 H 0.10 0.42 -0.11 -0.55 8.25 8.11 2bzeA2 ILE 464 HA 0.12 0.12 0.37 -0.75 4.18 4.03 2bzeA2 ILE 464 HB 0.09 -0.02 0.12 -0.04 1.89 2.04 2bzeA2 ILE 464 HG12 0.14 0.19 -0.07 -0.04 1.49 1.70 2bzeA2 ILE 464 HG13 0.11 -0.11 -0.12 -0.04 1.21 1.05 2bzeA2 ILE 464 HG23 0.08 0.00 -0.08 -0.04 0.93 0.89 2bzeA2 ILE 464 HD13 0.17 0.04 -0.07 -0.04 0.88 0.98 2bzeA2 ASN 465 H 0.07 0.30 -0.56 -0.55 8.53 7.80 2bzeA2 ASN 465 HA 0.05 0.01 0.39 -0.75 4.76 4.45 2bzeA2 ASN 465 HB2 0.05 0.07 0.18 -0.04 2.88 3.14 2bzeA2 ASN 465 HB3 0.05 0.19 0.20 -0.04 2.79 3.19 2bzeA2 ASN 465 HD21 0.04 -0.02 0.04 -0.04 7.03 7.05 2bzeA2 ASN 465 HD22 0.03 0.01 0.01 -0.04 7.74 7.76 2bzeA2 LYS 466 H 0.05 0.43 -0.20 -0.55 8.42 8.15 2bzeA2 LYS 466 HA 0.03 0.01 0.43 -0.75 4.32 4.04 2bzeA2 LYS 466 HB2 0.05 0.14 0.18 -0.04 1.87 2.20 2bzeA2 LYS 466 HB3 0.03 -0.01 0.05 -0.04 1.79 1.83 2bzeA2 LYS 466 HG2 0.04 0.33 0.09 -0.04 1.46 1.88 2bzeA2 LYS 466 HG3 0.04 -0.06 -0.02 -0.04 1.46 1.37 2bzeA2 LYS 466 HD2 0.03 0.01 0.01 -0.04 1.69 1.69 2bzeA2 LYS 466 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2bzeA2 LYS 466 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2bzeA2 LYS 466 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2bzeA2 LYS 467 H 0.06 0.48 -0.24 -0.55 8.42 8.16 2bzeA2 LYS 467 HA 0.05 0.14 0.55 -0.75 4.32 4.31 2bzeA2 LYS 467 HB2 0.08 0.04 0.20 -0.04 1.87 2.15 2bzeA2 LYS 467 HB3 0.07 0.02 0.01 -0.04 1.79 1.84 2bzeA2 LYS 467 HG2 0.07 0.21 -0.00 -0.04 1.46 1.69 2bzeA2 LYS 467 HG3 0.07 0.02 -0.17 -0.04 1.46 1.34 2bzeA2 LYS 467 HD2 -0.00 -0.10 -0.15 -0.04 1.69 1.39 2bzeA2 LYS 467 HD3 0.02 0.05 -0.20 -0.04 1.68 1.51 2bzeA2 LYS 467 HE2 0.03 0.22 -0.01 -0.04 2.99 3.19 2bzeA2 LYS 467 HE3 0.04 -0.15 -0.29 -0.04 2.99 2.54 2bzeA2 GLU 468 H 0.07 0.75 0.07 -0.55 8.60 8.95 2bzeA2 GLU 468 HA 0.08 0.10 0.41 -0.75 4.29 4.13 2bzeA2 GLU 468 HB2 0.06 -0.04 0.05 -0.04 2.09 2.11 2bzeA2 GLU 468 HB3 0.07 -0.00 -0.00 -0.04 1.99 2.01 2bzeA2 GLU 468 HG2 0.06 0.20 0.09 -0.04 2.34 2.65 2bzeA2 GLU 468 HG3 0.05 0.13 0.08 -0.04 2.34 2.56 2bzeA2 LEU 469 H 0.04 0.52 -0.39 -0.55 8.37 8.01 2bzeA2 LEU 469 HA 0.02 -0.02 0.47 -0.75 4.35 4.07 2bzeA2 LEU 469 HB2 0.03 0.11 0.14 -0.04 1.64 1.87 2bzeA2 LEU 469 HB3 0.02 0.20 0.17 -0.04 1.64 1.99 2bzeA2 LEU 469 HG 0.02 -0.03 0.01 -0.04 1.64 1.59 2bzeA2 LEU 469 HD13 0.00 -0.01 -0.17 -0.04 0.93 0.72 2bzeA2 LEU 469 HD23 0.01 -0.03 0.05 -0.04 0.89 0.88 2bzeA2 SER 470 H 0.03 0.42 -0.32 -0.55 8.46 8.05 2bzeA2 SER 470 HA -0.02 -0.03 0.35 -0.75 4.49 4.04 2bzeA2 SER 470 HB2 0.03 0.25 0.27 -0.04 3.95 4.47 2bzeA2 SER 470 HB3 -0.01 -0.15 0.09 -0.04 3.93 3.81 2bzeA2 ILE 471 H 0.06 0.55 -0.15 -0.55 8.25 8.17 2bzeA2 ILE 471 HA 0.17 0.03 0.44 -0.75 4.18 4.06 2bzeA2 ILE 471 HB 0.12 0.09 0.20 -0.04 1.89 2.27 2bzeA2 ILE 471 HG12 0.26 -0.05 -0.03 -0.04 1.49 1.63 2bzeA2 ILE 471 HG13 0.12 0.33 0.05 -0.04 1.21 1.67 2bzeA2 ILE 471 HG23 0.30 -0.01 -0.05 -0.04 0.93 1.13 2bzeA2 ILE 471 HD13 0.11 -0.00 -0.06 -0.04 0.88 0.89 2bzeA2 LYS 472 H 0.05 0.68 -0.09 -0.55 8.42 8.52 2bzeA2 LYS 472 HA 0.07 -0.02 0.35 -0.75 4.32 3.97 2bzeA2 LYS 472 HB2 0.03 -0.11 0.07 -0.04 1.87 1.81 2bzeA2 LYS 472 HB3 0.05 0.05 0.12 -0.04 1.79 1.96 2bzeA2 LYS 472 HG2 0.03 0.18 0.28 -0.04 1.46 1.90 2bzeA2 LYS 472 HG3 0.01 0.01 -0.04 -0.04 1.46 1.39 2bzeA2 LYS 472 HD2 0.03 -0.01 -0.03 -0.04 1.69 1.64 2bzeA2 LYS 472 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2bzeA2 LYS 472 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 2bzeA2 LYS 472 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.91 2bzeA2 GLU 473 H -0.02 0.55 -0.23 -0.55 8.60 8.34 2bzeA2 GLU 473 HA -0.04 -0.01 0.46 -0.75 4.29 3.94 2bzeA2 GLU 473 HB2 -0.07 -0.05 0.06 -0.04 2.09 1.99 2bzeA2 GLU 473 HB3 -0.04 0.02 0.10 -0.04 1.99 2.03 2bzeA2 GLU 473 HG2 -0.06 0.15 0.23 -0.04 2.34 2.62 2bzeA2 GLU 473 HG3 -0.13 0.06 -0.05 -0.04 2.34 2.18 2bzeA2 ALA 474 H -0.16 0.37 -0.34 -0.55 8.40 7.73 2bzeA2 ALA 474 HA -0.35 0.04 0.42 -0.75 4.34 3.69 2bzeA2 ALA 474 HB3 -0.86 0.03 0.13 -0.04 1.41 0.67 2bzeA2 LEU 475 H -0.07 0.63 0.02 -0.55 8.37 8.41 2bzeA2 LEU 475 HA 0.13 0.12 0.49 -0.75 4.35 4.34 2bzeA2 LEU 475 HB2 0.25 -0.07 0.07 -0.04 1.64 1.85 2bzeA2 LEU 475 HB3 0.60 0.03 0.09 -0.04 1.64 2.32 2bzeA2 LEU 475 HG 0.15 0.28 0.14 -0.04 1.64 2.17 2bzeA2 LEU 475 HD13 0.08 -0.04 -0.13 -0.04 0.93 0.80 2bzeA2 LEU 475 HD23 0.20 -0.01 -0.05 -0.04 0.89 0.98 2bzeA2 ASN 476 H -0.01 0.47 -0.47 -0.55 8.53 7.97 2bzeA2 ASN 476 HA -0.01 0.09 0.15 -0.75 4.76 4.24 2bzeA2 ASN 476 HB2 -0.05 0.21 -0.18 -0.04 2.88 2.82 2bzeA2 ASN 476 HB3 -0.01 0.11 -0.08 -0.04 2.79 2.78 2bzeA2 ASN 476 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 2bzeA2 ASN 476 HD22 -0.01 -0.08 0.02 -0.04 7.74 7.63