============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. TYR 7 0.840 -0.771 2.715 3.037 -99.200 -91.000 HIS 11 0.900 -4.384 -2.252 -0.068 -99.200 -91.000 TRP 25 1.040 -0.611 -2.643 9.356 -99.200 -91.000 TRP6 25 1.020 -0.809 -1.760 7.142 -99.200 -91.000 TYR 36 0.840 12.613 -1.405 -1.222 -99.200 -91.000 HIS 48 0.900 9.833 -3.129 -1.990 -99.200 -91.000 PHE 62 1.000 0.749 9.500 -3.973 -99.200 -91.000 TRP 71 1.040 -1.371 2.186 -5.892 -99.200 -91.000 TRP6 71 1.020 -0.788 1.238 -3.769 -99.200 -91.000 TYR 78 0.840 -12.176 -3.651 -10.713 -99.200 -91.000 TYR 80 0.840 -15.800 -11.419 -10.607 -99.200 -91.000 HIS 93 0.900 0.282 0.576 -9.196 -99.200 -91.000 TYR 94 0.840 -8.708 -4.477 -9.430 -99.200 -91.000 TRP 99 1.040 -1.859 -12.138 -5.798 -99.200 -91.000 TRP6 99 1.020 -1.922 -12.720 -8.117 -99.200 -91.000 TRP 116 1.040 7.442 15.468 -6.429 -99.200 -91.000 TRP6 116 1.020 7.407 14.534 -8.632 -99.200 -91.000 TRP 117 1.040 5.109 13.326 1.173 -99.200 -91.000 TRP6 117 1.020 5.834 12.621 3.346 -99.200 -91.000 PHE 118 1.000 9.364 4.497 -2.823 -99.200 -91.000 TYR 123 0.840 0.071 -5.747 -1.568 -99.200 -91.000 TRP 129 1.040 2.917 -16.029 -9.575 -99.200 -91.000 TRP6 129 1.020 5.022 -16.986 -10.216 -99.200 -91.000 TYR 135 0.840 -10.790 -9.494 -11.406 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfeA1 GLN 1 HA -0.18 0.02 0.17 -0.75 4.36 3.62 1cfeA1 GLN 1 HB2 -0.19 0.05 0.02 -0.04 2.15 1.98 1cfeA1 GLN 1 HB3 -0.22 -0.17 0.15 -0.04 2.02 1.74 1cfeA1 GLN 1 HG2 -0.13 0.03 0.04 -0.04 2.40 2.30 1cfeA1 GLN 1 HG3 -0.12 0.04 0.04 -0.04 2.39 2.32 1cfeA1 GLN 1 HE21 -0.14 -0.06 0.03 -0.04 6.97 6.76 1cfeA1 GLN 1 HE22 -0.11 0.08 0.03 -0.04 7.69 7.65 1cfeA1 ASN 2 H -0.15 0.04 0.21 -0.55 8.53 8.08 1cfeA1 ASN 2 HA -0.32 0.00 0.67 -0.75 4.76 4.36 1cfeA1 ASN 2 HB2 -0.06 0.03 0.16 -0.04 2.88 2.97 1cfeA1 ASN 2 HB3 -0.22 -0.04 -0.09 -0.04 2.79 2.40 1cfeA1 ASN 2 HD21 -0.20 0.01 -0.08 -0.04 7.03 6.72 1cfeA1 ASN 2 HD22 -0.11 0.04 -0.05 -0.04 7.74 7.58 1cfeA1 SER 3 H -0.11 -0.09 0.19 -0.55 8.46 7.90 1cfeA1 SER 3 HA -0.06 0.21 0.54 -0.75 4.49 4.43 1cfeA1 SER 3 HB2 -0.13 -0.09 0.05 -0.04 3.95 3.74 1cfeA1 SER 3 HB3 -0.12 0.09 0.14 -0.04 3.93 4.00 1cfeA1 PRO 4 HA -1.65 0.11 0.36 -0.51 4.44 2.75 1cfeA1 PRO 4 HB2 -1.22 0.08 0.08 -0.04 2.28 1.17 1cfeA1 PRO 4 HB3 -2.21 0.05 0.17 -0.04 2.02 -0.01 1cfeA1 PRO 4 HG2 -0.37 -0.02 0.16 -0.04 2.03 1.75 1cfeA1 PRO 4 HG3 -0.36 0.12 0.14 -0.04 2.03 1.89 1cfeA1 PRO 4 HD2 -0.19 0.13 0.26 -0.04 3.68 3.83 1cfeA1 PRO 4 HD3 -0.21 0.22 0.24 -0.04 3.65 3.87 1cfeA1 GLN 5 H -0.37 0.19 -0.06 -0.55 8.47 7.69 1cfeA1 GLN 5 HA -0.18 0.08 0.29 -0.75 4.36 3.80 1cfeA1 GLN 5 HB2 -0.10 0.08 0.00 -0.04 2.15 2.09 1cfeA1 GLN 5 HB3 -0.15 0.05 0.07 -0.04 2.02 1.95 1cfeA1 GLN 5 HG2 -0.16 -0.09 -0.03 -0.04 2.40 2.07 1cfeA1 GLN 5 HG3 -0.12 0.03 -0.23 -0.04 2.39 2.03 1cfeA1 GLN 5 HE21 -0.07 -0.00 -0.10 -0.04 6.97 6.75 1cfeA1 GLN 5 HE22 -0.06 0.05 -0.03 -0.04 7.69 7.61 1cfeA1 ASP 6 H -0.16 0.32 -0.75 -0.55 8.40 7.26 1cfeA1 ASP 6 HA -0.10 0.12 0.44 -0.75 4.63 4.33 1cfeA1 ASP 6 HB2 -0.17 0.11 -0.14 -0.04 2.71 2.47 1cfeA1 ASP 6 HB3 -0.21 -0.00 -0.20 -0.04 2.70 2.24 1cfeA1 TYR 7 H 0.09 0.36 -0.17 -0.55 8.29 8.03 1cfeA1 TYR 7 HA 0.05 0.06 0.34 -0.75 4.56 4.26 1cfeA1 TYR 7 HB2 0.08 0.06 0.06 -0.04 3.06 3.22 1cfeA1 TYR 7 HB3 0.29 0.04 -0.12 -0.04 2.98 3.15 1cfeA1 TYR 7 HD2 0.09 0.09 -0.14 -0.04 7.15 7.15 1cfeA1 TYR 7 HE2 0.18 0.12 -0.09 -0.04 6.85 7.01 1cfeA1 LEU 8 H -0.00 0.56 -0.09 -0.55 8.37 8.29 1cfeA1 LEU 8 HA 0.10 0.07 0.20 -0.75 4.35 3.97 1cfeA1 LEU 8 HB2 -0.10 -0.05 -0.05 -0.04 1.64 1.40 1cfeA1 LEU 8 HB3 0.02 0.06 -0.13 -0.04 1.64 1.55 1cfeA1 LEU 8 HG 0.26 -0.04 -0.16 -0.04 1.64 1.65 1cfeA1 LEU 8 HD13 0.06 -0.04 -0.18 -0.04 0.93 0.72 1cfeA1 LEU 8 HD23 0.12 0.04 -0.26 -0.04 0.89 0.75 1cfeA1 ALA 9 H 0.01 0.55 -0.33 -0.55 8.40 8.09 1cfeA1 ALA 9 HA 0.03 0.01 0.29 -0.75 4.34 3.91 1cfeA1 ALA 9 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1cfeA1 VAL 10 H 0.06 0.38 -0.22 -0.55 8.24 7.91 1cfeA1 VAL 10 HA 0.02 0.02 0.33 -0.75 4.13 3.74 1cfeA1 VAL 10 HB -0.00 0.09 0.08 -0.04 2.12 2.25 1cfeA1 VAL 10 HG13 -0.08 -0.02 -0.18 -0.04 0.97 0.65 1cfeA1 VAL 10 HG23 -0.09 0.05 0.06 -0.04 0.95 0.93 1cfeA1 HIS 11 H 0.34 0.46 -0.18 -0.55 8.41 8.48 1cfeA1 HIS 11 HA 0.12 -0.00 0.36 -0.75 4.63 4.35 1cfeA1 HIS 11 HB2 0.16 0.03 0.05 -0.04 3.26 3.46 1cfeA1 HIS 11 HB3 0.14 0.17 -0.12 -0.04 3.20 3.35 1cfeA1 HIS 11 HD2 0.25 0.25 -0.03 -0.04 6.97 7.40 1cfeA1 HIS 11 HE1 0.49 -0.10 -0.13 -0.04 7.75 7.97 1cfeA1 ASN 12 H 0.18 0.68 -0.14 -0.55 8.53 8.70 1cfeA1 ASN 12 HA 0.09 0.09 0.31 -0.75 4.76 4.50 1cfeA1 ASN 12 HB2 0.07 0.08 0.09 -0.04 2.88 3.08 1cfeA1 ASN 12 HB3 0.05 -0.05 -0.02 -0.04 2.79 2.73 1cfeA1 ASN 12 HD21 0.04 -0.06 -0.12 -0.04 7.03 6.85 1cfeA1 ASN 12 HD22 0.06 0.02 -0.01 -0.04 7.74 7.76 1cfeA1 ASP 13 H 0.07 0.57 -0.20 -0.55 8.40 8.29 1cfeA1 ASP 13 HA 0.05 -0.01 0.49 -0.75 4.63 4.40 1cfeA1 ASP 13 HB2 0.04 0.12 0.15 -0.04 2.71 2.98 1cfeA1 ASP 13 HB3 0.06 0.02 0.06 -0.04 2.70 2.80 1cfeA1 ALA 14 H 0.09 0.64 -0.07 -0.55 8.40 8.51 1cfeA1 ALA 14 HA 0.17 -0.04 0.28 -0.75 4.34 4.00 1cfeA1 ALA 14 HB3 0.18 0.01 0.04 -0.04 1.41 1.60 1cfeA1 ARG 15 H 0.08 0.68 -0.21 -0.55 8.46 8.45 1cfeA1 ARG 15 HA 0.01 -0.02 0.38 -0.75 4.34 3.96 1cfeA1 ARG 15 HB2 0.06 -0.05 0.06 -0.04 1.90 1.93 1cfeA1 ARG 15 HB3 0.02 0.25 -0.09 -0.04 1.80 1.94 1cfeA1 ARG 15 HG2 -0.01 0.05 -0.04 -0.04 1.67 1.64 1cfeA1 ARG 15 HG3 0.04 -0.11 -0.10 -0.04 1.67 1.46 1cfeA1 ARG 15 HD2 0.13 0.11 -0.13 -0.04 3.22 3.28 1cfeA1 ARG 15 HD3 0.11 -0.24 -0.32 -0.04 3.22 2.73 1cfeA1 ALA 16 H 0.05 0.63 -0.15 -0.55 8.40 8.38 1cfeA1 ALA 16 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 1cfeA1 ALA 16 HB3 0.03 -0.00 0.14 -0.04 1.41 1.53 1cfeA1 GLN 17 H 0.07 0.69 -0.18 -0.55 8.47 8.49 1cfeA1 GLN 17 HA 0.06 -0.04 0.39 -0.75 4.36 4.01 1cfeA1 GLN 17 HB2 0.18 0.17 0.11 -0.04 2.15 2.57 1cfeA1 GLN 17 HB3 0.17 -0.10 0.07 -0.04 2.02 2.12 1cfeA1 GLN 17 HG2 0.07 -0.07 0.02 -0.04 2.40 2.38 1cfeA1 GLN 17 HG3 0.08 0.18 -0.02 -0.04 2.39 2.59 1cfeA1 GLN 17 HE21 0.06 -0.01 -0.10 -0.04 6.97 6.88 1cfeA1 GLN 17 HE22 0.05 -0.05 -0.05 -0.04 7.69 7.60 1cfeA1 VAL 18 H 0.03 0.48 -0.43 -0.55 8.24 7.77 1cfeA1 VAL 18 HA -0.19 0.06 0.75 -0.75 4.13 4.00 1cfeA1 VAL 18 HB -0.01 -0.08 0.16 -0.04 2.12 2.16 1cfeA1 VAL 18 HG13 0.24 -0.04 -0.13 -0.04 0.97 1.00 1cfeA1 VAL 18 HG23 0.10 0.07 0.00 -0.04 0.95 1.08 1cfeA1 GLY 19 H -0.06 0.47 -0.18 -0.55 8.43 8.12 1cfeA1 GLY 19 HA2 -0.05 0.01 0.33 -0.51 4.01 3.79 1cfeA1 GLY 19 HA3 -0.12 -0.08 0.37 -0.51 4.01 3.67 1cfeA1 VAL 20 H -0.04 0.60 -0.13 -0.55 8.24 8.12 1cfeA1 VAL 20 HA -0.04 0.04 0.84 -0.75 4.13 4.22 1cfeA1 VAL 20 HB -0.02 -0.08 0.12 -0.04 2.12 2.10 1cfeA1 VAL 20 HG13 -0.05 0.11 0.06 -0.04 0.97 1.06 1cfeA1 VAL 20 HG23 0.00 0.00 -0.02 -0.04 0.95 0.89 1cfeA1 GLY 21 H -0.03 0.06 0.11 -0.55 8.43 8.02 1cfeA1 GLY 21 HA2 -0.00 -0.04 0.35 -0.51 4.01 3.81 1cfeA1 GLY 21 HA3 -0.01 -0.00 0.31 -0.51 4.01 3.80 1cfeA1 PRO 22 HA 0.04 0.11 0.19 -0.51 4.44 4.28 1cfeA1 PRO 22 HB2 0.04 -0.02 0.19 -0.04 2.28 2.45 1cfeA1 PRO 22 HB3 0.03 -0.00 0.10 -0.04 2.02 2.11 1cfeA1 PRO 22 HG2 0.03 0.03 -0.07 -0.04 2.03 1.98 1cfeA1 PRO 22 HG3 0.02 -0.03 0.04 -0.04 2.03 2.02 1cfeA1 PRO 22 HD2 0.01 0.08 0.12 -0.04 3.68 3.84 1cfeA1 PRO 22 HD3 0.01 0.09 0.18 -0.04 3.65 3.89 1cfeA1 MET 23 H 0.06 0.21 0.21 -0.55 8.47 8.40 1cfeA1 MET 23 HA 0.06 0.19 0.31 -0.75 4.52 4.33 1cfeA1 MET 23 HB2 0.09 -0.12 -0.18 -0.04 2.15 1.91 1cfeA1 MET 23 HB3 0.09 0.23 -0.04 -0.04 2.03 2.27 1cfeA1 MET 23 HG2 0.10 0.24 -0.61 -0.04 2.63 2.32 1cfeA1 MET 23 HG3 0.10 -0.19 -0.19 -0.04 2.56 2.23 1cfeA1 MET 23 HE3 0.19 0.09 -0.17 -0.04 2.10 2.17 1cfeA1 SER 24 H 0.07 0.52 0.21 -0.55 8.46 8.71 1cfeA1 SER 24 HA 0.12 0.13 0.81 -0.75 4.49 4.79 1cfeA1 SER 24 HB2 0.07 0.03 0.08 -0.04 3.95 4.08 1cfeA1 SER 24 HB3 0.05 0.11 0.02 -0.04 3.93 4.07 1cfeA1 TRP 25 H 0.24 0.21 0.17 -0.55 7.97 8.04 1cfeA1 TRP 25 HA -0.05 0.26 0.81 -0.75 4.62 4.88 1cfeA1 TRP 25 HB2 -0.02 0.03 0.09 -0.04 3.23 3.28 1cfeA1 TRP 25 HB3 -0.02 0.03 0.17 -0.04 3.23 3.37 1cfeA1 TRP 25 HD1 -0.02 0.05 0.03 -0.04 7.22 7.23 1cfeA1 TRP 25 HE1 -0.02 0.08 0.12 -0.04 10.20 10.34 1cfeA1 TRP 25 HE3 -0.08 0.10 -0.18 -0.04 7.59 7.39 1cfeA1 TRP 25 HZ2 -0.09 0.21 0.11 -0.04 7.44 7.62 1cfeA1 TRP 25 HZ3 -0.21 0.09 -0.15 -0.04 7.13 6.82 1cfeA1 TRP 25 HH2 -0.53 0.08 -0.01 -0.04 7.19 6.68 1cfeA1 ASP 26 H -0.43 0.77 0.39 -0.55 8.40 8.58 1cfeA1 ASP 26 HA -0.06 0.28 0.70 -0.75 4.63 4.80 1cfeA1 ASP 26 HB2 -0.14 0.11 0.10 -0.04 2.71 2.74 1cfeA1 ASP 26 HB3 -0.29 -0.05 0.12 -0.04 2.70 2.44 1cfeA1 ALA 27 H -0.44 0.16 -0.34 -0.55 8.40 7.23 1cfeA1 ALA 27 HA -0.03 0.03 0.39 -0.75 4.34 3.98 1cfeA1 ALA 27 HB3 0.10 0.08 0.11 -0.04 1.41 1.66 1cfeA1 ASN 28 H -0.10 0.80 -0.11 -0.55 8.53 8.57 1cfeA1 ASN 28 HA -0.06 0.08 0.55 -0.75 4.76 4.58 1cfeA1 ASN 28 HB2 -0.07 0.08 0.13 -0.04 2.88 2.98 1cfeA1 ASN 28 HB3 -0.06 0.01 -0.01 -0.04 2.79 2.70 1cfeA1 ASN 28 HD21 -0.03 0.01 0.02 -0.04 7.03 6.99 1cfeA1 ASN 28 HD22 -0.02 0.03 0.03 -0.04 7.74 7.75 1cfeA1 LEU 29 H -0.21 0.17 -0.21 -0.55 8.37 7.57 1cfeA1 LEU 29 HA -0.18 0.11 0.34 -0.75 4.35 3.87 1cfeA1 LEU 29 HB2 -0.45 -0.07 -0.09 -0.04 1.64 0.99 1cfeA1 LEU 29 HB3 -0.38 0.09 -0.19 -0.04 1.64 1.13 1cfeA1 LEU 29 HG -0.18 -0.02 -0.06 -0.04 1.64 1.35 1cfeA1 LEU 29 HD13 -0.22 0.05 -0.27 -0.04 0.93 0.45 1cfeA1 LEU 29 HD23 -0.16 0.02 -0.13 -0.04 0.89 0.57 1cfeA1 ALA 30 H -0.42 0.04 -0.70 -0.55 8.40 6.78 1cfeA1 ALA 30 HA -0.32 0.02 0.32 -0.75 4.34 3.61 1cfeA1 ALA 30 HB3 -0.28 0.08 0.21 -0.04 1.41 1.38 1cfeA1 SER 31 H -0.07 0.41 -0.05 -0.55 8.46 8.20 1cfeA1 SER 31 HA 0.03 0.05 0.46 -0.75 4.49 4.27 1cfeA1 SER 31 HB2 0.01 0.00 0.08 -0.04 3.95 4.00 1cfeA1 SER 31 HB3 0.00 0.04 0.16 -0.04 3.93 4.09 1cfeA1 ARG 32 H -0.05 0.68 -0.06 -0.55 8.46 8.47 1cfeA1 ARG 32 HA 0.01 0.01 0.31 -0.75 4.34 3.91 1cfeA1 ARG 32 HB2 -0.06 0.09 0.07 -0.04 1.90 1.96 1cfeA1 ARG 32 HB3 -0.04 0.04 -0.03 -0.04 1.80 1.74 1cfeA1 ARG 32 HG2 -0.01 0.01 -0.06 -0.04 1.67 1.57 1cfeA1 ARG 32 HG3 0.03 -0.02 -0.01 -0.04 1.67 1.63 1cfeA1 ARG 32 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.13 1cfeA1 ARG 32 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.11 1cfeA1 ALA 33 H -0.06 0.69 -0.30 -0.55 8.40 8.19 1cfeA1 ALA 33 HA 0.10 -0.02 0.26 -0.75 4.34 3.93 1cfeA1 ALA 33 HB3 -0.07 0.02 -0.16 -0.04 1.41 1.17 1cfeA1 GLN 34 H 0.04 0.73 -0.21 -0.55 8.47 8.48 1cfeA1 GLN 34 HA 0.13 -0.03 0.30 -0.75 4.36 4.00 1cfeA1 GLN 34 HB2 0.11 0.11 0.18 -0.04 2.15 2.51 1cfeA1 GLN 34 HB3 0.08 0.04 0.03 -0.04 2.02 2.12 1cfeA1 GLN 34 HG2 0.14 -0.02 -0.01 -0.04 2.40 2.47 1cfeA1 GLN 34 HG3 0.18 -0.29 0.16 -0.04 2.39 2.40 1cfeA1 GLN 34 HE21 0.17 0.13 0.17 -0.04 6.97 7.40 1cfeA1 GLN 34 HE22 0.14 -0.06 0.07 -0.04 7.69 7.79 1cfeA1 ASN 35 H 0.04 0.61 -0.28 -0.55 8.53 8.35 1cfeA1 ASN 35 HA -0.01 0.03 0.42 -0.75 4.76 4.44 1cfeA1 ASN 35 HB2 0.01 0.08 0.09 -0.04 2.88 3.02 1cfeA1 ASN 35 HB3 -0.01 -0.04 -0.02 -0.04 2.79 2.68 1cfeA1 ASN 35 HD21 0.03 0.28 0.05 -0.04 7.03 7.35 1cfeA1 ASN 35 HD22 0.02 -0.05 -0.03 -0.04 7.74 7.64 1cfeA1 TYR 36 H 0.08 0.77 0.01 -0.55 8.29 8.60 1cfeA1 TYR 36 HA -0.17 0.00 0.46 -0.75 4.56 4.10 1cfeA1 TYR 36 HB2 -0.14 0.02 0.09 -0.04 3.06 2.98 1cfeA1 TYR 36 HB3 -0.15 0.08 0.11 -0.04 2.98 2.98 1cfeA1 TYR 36 HD2 -0.30 0.02 -0.18 -0.04 7.15 6.64 1cfeA1 TYR 36 HE2 -0.14 0.10 0.01 -0.04 6.85 6.78 1cfeA1 ALA 37 H 0.04 0.62 -0.24 -0.55 8.40 8.28 1cfeA1 ALA 37 HA -0.88 0.01 0.26 -0.75 4.34 2.98 1cfeA1 ALA 37 HB3 0.09 0.02 -0.13 -0.04 1.41 1.35 1cfeA1 ASN 38 H -0.08 0.53 -0.39 -0.55 8.53 8.05 1cfeA1 ASN 38 HA -0.06 -0.03 0.33 -0.75 4.76 4.25 1cfeA1 ASN 38 HB2 -0.04 0.06 0.26 -0.04 2.88 3.12 1cfeA1 ASN 38 HB3 -0.04 -0.05 0.01 -0.04 2.79 2.67 1cfeA1 ASN 38 HD21 0.02 -0.06 -0.09 -0.04 7.03 6.85 1cfeA1 ASN 38 HD22 0.07 -0.06 -0.02 -0.04 7.74 7.68 1cfeA1 SER 39 H -0.20 0.62 -0.09 -0.55 8.46 8.24 1cfeA1 SER 39 HA -0.14 0.04 0.51 -0.75 4.49 4.14 1cfeA1 SER 39 HB2 -0.22 -0.04 0.03 -0.04 3.95 3.67 1cfeA1 SER 39 HB3 -0.16 -0.04 0.10 -0.04 3.93 3.80 1cfeA1 ARG 40 H -0.46 0.73 -0.06 -0.55 8.46 8.12 1cfeA1 ARG 40 HA -0.23 0.00 0.14 -0.75 4.34 3.50 1cfeA1 ARG 40 HB2 -0.69 -0.01 0.09 -0.04 1.90 1.25 1cfeA1 ARG 40 HB3 -0.68 0.09 0.07 -0.04 1.80 1.24 1cfeA1 ARG 40 HG2 0.18 0.08 -0.03 -0.04 1.67 1.87 1cfeA1 ARG 40 HG3 0.12 -0.17 -0.08 -0.04 1.67 1.50 1cfeA1 ARG 40 HD2 0.08 0.11 0.06 -0.04 3.22 3.42 1cfeA1 ARG 40 HD3 0.16 -0.02 0.05 -0.04 3.22 3.37 1cfeA1 ALA 41 H -0.31 0.61 -0.43 -0.55 8.40 7.73 1cfeA1 ALA 41 HA 0.08 -0.08 0.35 -0.75 4.34 3.95 1cfeA1 ALA 41 HB3 -0.05 0.09 -0.15 -0.04 1.41 1.26 1cfeA1 GLY 42 H -0.10 0.56 -0.36 -0.55 8.43 7.99 1cfeA1 GLY 42 HA2 -0.05 -0.00 0.50 -0.51 4.01 3.95 1cfeA1 GLY 42 HA3 -0.06 0.04 0.32 -0.51 4.01 3.80 1cfeA1 ASP 43 H -0.02 0.44 -0.39 -0.55 8.40 7.87 1cfeA1 ASP 43 HA -0.01 0.15 0.82 -0.75 4.63 4.84 1cfeA1 ASP 43 HB2 -0.01 -0.01 0.05 -0.04 2.71 2.71 1cfeA1 ASP 43 HB3 0.04 0.08 0.23 -0.04 2.70 3.00 1cfeA1 CYS 44 H 0.13 0.62 0.21 -0.55 8.50 8.91 1cfeA1 CYS 44 HA 0.42 -0.01 0.23 -0.75 4.58 4.46 1cfeA1 CYS 44 HB2 0.08 0.09 -0.09 -0.04 2.97 3.01 1cfeA1 CYS 44 HB3 0.09 0.04 0.15 -0.04 2.97 3.21 1cfeA1 ASN 45 H 0.15 0.05 -0.22 -0.55 8.53 7.97 1cfeA1 ASN 45 HA 0.10 0.04 0.10 -0.75 4.76 4.25 1cfeA1 ASN 45 HB2 0.11 -0.02 0.02 -0.04 2.88 2.96 1cfeA1 ASN 45 HB3 0.11 0.02 -0.24 -0.04 2.79 2.63 1cfeA1 ASN 45 HD21 0.05 -0.02 -0.04 -0.04 7.03 6.97 1cfeA1 ASN 45 HD22 0.03 0.03 -0.05 -0.04 7.74 7.71 1cfeA1 LEU 46 H 0.06 0.13 0.05 -0.55 8.37 8.06 1cfeA1 LEU 46 HA -0.00 0.09 0.41 -0.75 4.35 4.09 1cfeA1 LEU 46 HB2 0.03 -0.02 0.17 -0.04 1.64 1.79 1cfeA1 LEU 46 HB3 0.02 0.01 0.09 -0.04 1.64 1.72 1cfeA1 LEU 46 HG -0.02 0.04 -0.02 -0.04 1.64 1.60 1cfeA1 LEU 46 HD13 0.02 0.00 0.02 -0.04 0.93 0.94 1cfeA1 LEU 46 HD23 -0.05 -0.00 -0.27 -0.04 0.89 0.53 1cfeA1 ILE 47 H 0.29 0.68 0.07 -0.55 8.25 8.74 1cfeA1 ILE 47 HA 0.13 0.10 0.63 -0.75 4.18 4.28 1cfeA1 ILE 47 HB 0.19 0.07 -0.05 -0.04 1.89 2.06 1cfeA1 ILE 47 HG12 0.10 -0.04 -0.73 -0.04 1.49 0.77 1cfeA1 ILE 47 HG13 0.09 -0.02 -0.19 -0.04 1.21 1.05 1cfeA1 ILE 47 HG23 0.14 -0.01 -0.14 -0.04 0.93 0.88 1cfeA1 ILE 47 HD13 0.06 0.01 -0.07 -0.04 0.88 0.85 1cfeA1 HIS 48 H 0.15 0.31 -0.15 -0.55 8.41 8.17 1cfeA1 HIS 48 HA -0.05 0.07 0.28 -0.75 4.63 4.17 1cfeA1 HIS 48 HB2 0.02 0.09 -0.18 -0.04 3.26 3.15 1cfeA1 HIS 48 HB3 -0.13 -0.06 -0.07 -0.04 3.20 2.90 1cfeA1 HIS 48 HD2 -0.49 -0.09 -0.02 -0.04 6.97 6.33 1cfeA1 HIS 48 HE1 -0.34 -0.03 -0.11 -0.04 7.75 7.22 1cfeA1 SER 49 H 0.14 0.16 -0.02 -0.55 8.46 8.19 1cfeA1 SER 49 HA 0.00 0.06 0.33 -0.75 4.49 4.13 1cfeA1 SER 49 HB2 -0.12 0.07 -0.08 -0.04 3.95 3.78 1cfeA1 SER 49 HB3 -0.13 0.03 -0.05 -0.04 3.93 3.75 1cfeA1 GLY 50 H -0.11 0.18 0.10 -0.55 8.43 8.05 1cfeA1 GLY 50 HA2 -0.04 0.06 0.40 -0.51 4.01 3.92 1cfeA1 GLY 50 HA3 -0.03 0.12 0.67 -0.51 4.01 4.26 1cfeA1 ALA 51 H -0.08 0.16 -0.06 -0.55 8.40 7.87 1cfeA1 ALA 51 HA -0.16 0.28 0.92 -0.75 4.34 4.63 1cfeA1 ALA 51 HB3 -0.04 0.01 0.02 -0.04 1.41 1.35 1cfeA1 GLY 52 H -0.20 0.25 0.18 -0.55 8.43 8.12 1cfeA1 GLY 52 HA2 -0.17 0.02 0.34 -0.51 4.01 3.69 1cfeA1 GLY 52 HA3 -0.16 0.17 0.85 -0.51 4.01 4.35 1cfeA1 GLU 53 H -0.11 0.19 0.16 -0.55 8.60 8.29 1cfeA1 GLU 53 HA -0.10 0.31 0.73 -0.75 4.29 4.47 1cfeA1 GLU 53 HB2 -0.28 -0.08 -0.24 -0.04 2.09 1.45 1cfeA1 GLU 53 HB3 -0.21 -0.01 -0.15 -0.04 1.99 1.58 1cfeA1 GLU 53 HG2 -0.47 0.18 -0.06 -0.04 2.34 1.95 1cfeA1 GLU 53 HG3 -1.20 -0.07 -0.23 -0.04 2.34 0.80 1cfeA1 ASN 54 H -0.14 0.28 0.13 -0.55 8.53 8.25 1cfeA1 ASN 54 HA -0.39 0.10 0.50 -0.75 4.76 4.21 1cfeA1 ASN 54 HB2 -0.23 0.01 -0.09 -0.04 2.88 2.53 1cfeA1 ASN 54 HB3 -2.31 -0.02 -0.04 -0.04 2.79 0.38 1cfeA1 ASN 54 HD21 -0.24 0.44 0.36 -0.04 7.03 7.56 1cfeA1 ASN 54 HD22 -0.17 -0.07 0.13 -0.04 7.74 7.59 1cfeA1 LEU 55 H -0.19 0.19 0.07 -0.55 8.37 7.90 1cfeA1 LEU 55 HA 0.07 0.24 0.83 -0.75 4.35 4.74 1cfeA1 LEU 55 HB2 0.01 0.01 -0.03 -0.04 1.64 1.59 1cfeA1 LEU 55 HB3 -0.03 0.08 0.03 -0.04 1.64 1.69 1cfeA1 LEU 55 HG -0.01 -0.03 -0.13 -0.04 1.64 1.43 1cfeA1 LEU 55 HD13 0.17 0.05 -0.30 -0.04 0.93 0.80 1cfeA1 LEU 55 HD23 0.21 -0.01 -0.18 -0.04 0.89 0.87 1cfeA1 ALA 56 H 0.12 0.69 0.36 -0.55 8.40 9.02 1cfeA1 ALA 56 HA 0.35 0.12 0.74 -0.75 4.34 4.79 1cfeA1 ALA 56 HB3 0.88 -0.00 -0.15 -0.04 1.41 2.10 1cfeA1 LYS 57 H 0.12 0.30 0.21 -0.55 8.42 8.50 1cfeA1 LYS 57 HA 0.17 0.33 0.75 -0.75 4.32 4.82 1cfeA1 LYS 57 HB2 0.19 0.03 0.06 -0.04 1.87 2.11 1cfeA1 LYS 57 HB3 -0.03 0.07 0.06 -0.04 1.79 1.84 1cfeA1 LYS 57 HG2 0.10 0.02 -0.01 -0.04 1.46 1.52 1cfeA1 LYS 57 HG3 0.04 -0.09 0.12 -0.04 1.46 1.48 1cfeA1 LYS 57 HD2 -0.01 0.12 -0.30 -0.04 1.69 1.46 1cfeA1 LYS 57 HD3 0.48 0.02 -0.05 -0.04 1.68 2.08 1cfeA1 LYS 57 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 1cfeA1 LYS 57 HE3 0.16 0.01 -0.04 -0.04 2.99 3.08 1cfeA1 GLY 58 H -0.15 0.45 0.13 -0.55 8.43 8.31 1cfeA1 GLY 58 HA2 -0.99 0.20 0.75 -0.51 4.01 3.46 1cfeA1 GLY 58 HA3 -1.63 -0.11 0.36 -0.51 4.01 2.11 1cfeA1 GLY 59 H -0.43 -0.04 0.13 -0.55 8.43 7.54 1cfeA1 GLY 59 HA2 -1.81 0.25 0.87 -0.51 4.01 2.81 1cfeA1 GLY 59 HA3 -0.66 0.03 0.26 -0.51 4.01 3.12 1cfeA1 GLY 60 H -0.04 -0.07 0.07 -0.55 8.43 7.84 1cfeA1 GLY 60 HA2 0.27 0.32 0.84 -0.51 4.01 4.93 1cfeA1 GLY 60 HA3 0.10 0.04 0.28 -0.51 4.01 3.91 1cfeA1 ASP 61 H 0.05 0.14 0.10 -0.55 8.40 8.15 1cfeA1 ASP 61 HA -0.03 0.19 0.42 -0.75 4.63 4.46 1cfeA1 ASP 61 HB2 -0.03 0.04 0.16 -0.04 2.71 2.83 1cfeA1 ASP 61 HB3 0.01 0.03 0.11 -0.04 2.70 2.82 1cfeA1 PHE 62 H 0.11 0.58 -0.63 -0.55 8.34 7.85 1cfeA1 PHE 62 HA -0.10 0.03 0.37 -0.75 4.62 4.16 1cfeA1 PHE 62 HB2 -0.01 -0.31 0.02 -0.04 3.15 2.81 1cfeA1 PHE 62 HB3 0.09 0.10 0.09 -0.04 3.06 3.29 1cfeA1 PHE 62 HD2 0.05 0.04 -0.14 -0.04 7.28 7.19 1cfeA1 PHE 62 HE2 0.06 0.03 -0.35 -0.04 7.38 7.09 1cfeA1 PHE 62 HZ 0.13 0.06 -0.17 -0.04 7.32 7.29 1cfeA1 THR 63 H -0.30 0.12 0.24 -0.55 8.28 7.79 1cfeA1 THR 63 HA -0.38 0.21 0.64 -0.75 4.39 4.10 1cfeA1 THR 63 HB -0.31 0.15 0.12 -0.04 4.32 4.24 1cfeA1 THR 63 HG23 -0.22 0.10 -0.10 -0.04 1.22 0.96 1cfeA1 GLY 64 H -0.45 0.31 0.27 -0.55 8.43 8.02 1cfeA1 GLY 64 HA2 -0.59 0.10 0.43 -0.51 4.01 3.44 1cfeA1 GLY 64 HA3 -1.32 0.06 0.33 -0.51 4.01 2.57 1cfeA1 ARG 65 H -0.50 0.67 -0.02 -0.55 8.46 8.06 1cfeA1 ARG 65 HA -0.36 0.11 0.24 -0.75 4.34 3.58 1cfeA1 ARG 65 HB2 -0.26 -0.05 0.05 -0.04 1.90 1.59 1cfeA1 ARG 65 HB3 -0.24 -0.02 0.04 -0.04 1.80 1.54 1cfeA1 ARG 65 HG2 -0.18 -0.01 -0.05 -0.04 1.67 1.38 1cfeA1 ARG 65 HG3 -0.16 0.12 0.00 -0.04 1.67 1.59 1cfeA1 ARG 65 HD2 -0.10 0.04 -0.02 -0.04 3.22 3.10 1cfeA1 ARG 65 HD3 -0.13 -0.01 -0.00 -0.04 3.22 3.04 1cfeA1 ALA 66 H -0.38 0.05 -0.27 -0.55 8.40 7.26 1cfeA1 ALA 66 HA -0.23 0.06 0.37 -0.75 4.34 3.79 1cfeA1 ALA 66 HB3 -0.26 0.03 0.08 -0.04 1.41 1.21 1cfeA1 ALA 67 H -0.76 0.53 -0.33 -0.55 8.40 7.28 1cfeA1 ALA 67 HA -0.42 0.01 0.34 -0.75 4.34 3.52 1cfeA1 ALA 67 HB3 -0.47 0.03 -0.02 -0.04 1.41 0.91 1cfeA1 VAL 68 H -0.87 0.64 -0.08 -0.55 8.24 7.38 1cfeA1 VAL 68 HA -1.76 0.02 0.32 -0.75 4.13 1.96 1cfeA1 VAL 68 HB -0.34 0.05 0.08 -0.04 2.12 1.88 1cfeA1 VAL 68 HG13 -0.33 -0.01 -0.13 -0.04 0.97 0.46 1cfeA1 VAL 68 HG23 -0.15 0.06 -0.01 -0.04 0.95 0.80 1cfeA1 GLN 69 H -0.41 0.63 -0.22 -0.55 8.47 7.92 1cfeA1 GLN 69 HA -0.11 0.00 0.40 -0.75 4.36 3.89 1cfeA1 GLN 69 HB2 -0.21 0.07 0.17 -0.04 2.15 2.14 1cfeA1 GLN 69 HB3 -0.10 -0.03 -0.01 -0.04 2.02 1.84 1cfeA1 GLN 69 HG2 -0.15 -0.01 -0.00 -0.04 2.40 2.20 1cfeA1 GLN 69 HG3 -0.13 -0.07 -0.09 -0.04 2.39 2.05 1cfeA1 GLN 69 HE21 -0.06 -0.02 -0.04 -0.04 6.97 6.80 1cfeA1 GLN 69 HE22 -0.04 0.02 -0.03 -0.04 7.69 7.60 1cfeA1 LEU 70 H -0.28 0.64 -0.19 -0.55 8.37 7.99 1cfeA1 LEU 70 HA 0.07 -0.01 0.40 -0.75 4.35 4.06 1cfeA1 LEU 70 HB2 0.16 -0.05 0.08 -0.04 1.64 1.78 1cfeA1 LEU 70 HB3 0.04 0.19 0.17 -0.04 1.64 2.00 1cfeA1 LEU 70 HG 0.51 0.01 -0.24 -0.04 1.64 1.88 1cfeA1 LEU 70 HD13 0.16 -0.02 0.05 -0.04 0.93 1.08 1cfeA1 LEU 70 HD23 0.44 -0.02 -0.01 -0.04 0.89 1.26 1cfeA1 TRP 71 H -0.30 0.48 -0.34 -0.55 7.97 7.26 1cfeA1 TRP 71 HA 0.24 0.02 0.56 -0.75 4.62 4.68 1cfeA1 TRP 71 HB2 -0.07 0.15 0.06 -0.04 3.23 3.34 1cfeA1 TRP 71 HB3 -0.12 -0.18 -0.11 -0.04 3.23 2.78 1cfeA1 TRP 71 HD1 0.17 -0.10 -0.25 -0.04 7.22 7.00 1cfeA1 TRP 71 HE1 0.14 -0.09 -0.17 -0.04 10.20 10.04 1cfeA1 TRP 71 HE3 -0.14 0.00 -0.10 -0.04 7.59 7.31 1cfeA1 TRP 71 HZ2 0.12 -0.06 -0.36 -0.04 7.44 7.10 1cfeA1 TRP 71 HZ3 0.30 -0.02 -0.13 -0.04 7.13 7.24 1cfeA1 TRP 71 HH2 0.24 -0.04 -0.24 -0.04 7.19 7.11 1cfeA1 VAL 72 H 0.10 0.60 -0.05 -0.55 8.24 8.34 1cfeA1 VAL 72 HA 0.29 0.01 0.48 -0.75 4.13 4.16 1cfeA1 VAL 72 HB 0.04 0.05 0.10 -0.04 2.12 2.28 1cfeA1 VAL 72 HG13 0.13 -0.01 0.01 -0.04 0.97 1.06 1cfeA1 VAL 72 HG23 0.16 0.01 -0.06 -0.04 0.95 1.02 1cfeA1 SER 73 H 0.12 0.30 -0.51 -0.55 8.46 7.82 1cfeA1 SER 73 HA 0.04 0.01 0.52 -0.75 4.49 4.31 1cfeA1 SER 73 HB2 0.12 0.19 0.12 -0.04 3.95 4.34 1cfeA1 SER 73 HB3 0.06 -0.07 0.10 -0.04 3.93 3.97 1cfeA1 GLU 74 H 0.18 0.31 -0.45 -0.55 8.60 8.09 1cfeA1 GLU 74 HA 0.05 0.12 0.57 -0.75 4.29 4.28 1cfeA1 GLU 74 HB2 0.25 0.01 0.14 -0.04 2.09 2.45 1cfeA1 GLU 74 HB3 0.14 -0.03 0.24 -0.04 1.99 2.30 1cfeA1 GLU 74 HG2 0.14 -0.18 -0.08 -0.04 2.34 2.18 1cfeA1 GLU 74 HG3 0.10 0.12 0.07 -0.04 2.34 2.59 1cfeA1 ARG 75 H -0.02 0.41 -0.71 -0.55 8.46 7.60 1cfeA1 ARG 75 HA -0.36 -0.02 0.42 -0.75 4.34 3.63 1cfeA1 ARG 75 HB2 -0.06 0.06 0.14 -0.04 1.90 2.00 1cfeA1 ARG 75 HB3 -0.13 0.00 0.17 -0.04 1.80 1.80 1cfeA1 ARG 75 HG2 -0.39 -0.00 -0.17 -0.04 1.67 1.06 1cfeA1 ARG 75 HG3 -1.04 -0.05 -0.03 -0.04 1.67 0.51 1cfeA1 ARG 75 HD2 -0.05 -0.01 -0.02 -0.04 3.22 3.10 1cfeA1 ARG 75 HD3 -0.02 0.00 0.01 -0.04 3.22 3.17 1cfeA1 PRO 76 HA -0.29 0.14 0.39 -0.51 4.44 4.17 1cfeA1 PRO 76 HB2 -0.08 0.00 0.11 -0.04 2.28 2.27 1cfeA1 PRO 76 HB3 -0.13 -0.02 0.11 -0.04 2.02 1.95 1cfeA1 PRO 76 HG2 -0.07 0.05 -0.01 -0.04 2.03 1.96 1cfeA1 PRO 76 HG3 -0.07 -0.00 0.07 -0.04 2.03 1.98 1cfeA1 PRO 76 HD2 -0.09 0.24 0.13 -0.04 3.68 3.92 1cfeA1 PRO 76 HD3 -0.14 0.07 0.17 -0.04 3.65 3.70 1cfeA1 SER 77 H -0.11 0.15 -0.88 -0.55 8.46 7.08 1cfeA1 SER 77 HA -0.00 0.05 0.75 -0.75 4.49 4.54 1cfeA1 SER 77 HB2 0.06 -0.06 -0.01 -0.04 3.95 3.90 1cfeA1 SER 77 HB3 0.02 -0.01 0.01 -0.04 3.93 3.91 1cfeA1 TYR 78 H -0.14 0.64 0.10 -0.55 8.29 8.34 1cfeA1 TYR 78 HA 0.05 0.08 0.86 -0.75 4.56 4.80 1cfeA1 TYR 78 HB2 -0.09 -0.09 0.06 -0.04 3.06 2.90 1cfeA1 TYR 78 HB3 -0.52 -0.06 0.12 -0.04 2.98 2.47 1cfeA1 TYR 78 HD2 -0.63 -0.10 -0.10 -0.04 7.15 6.28 1cfeA1 TYR 78 HE2 -0.15 -0.03 -0.05 -0.04 6.85 6.58 1cfeA1 ASN 79 H 0.49 0.29 -0.03 -0.55 8.53 8.72 1cfeA1 ASN 79 HA 0.17 0.10 0.47 -0.75 4.76 4.74 1cfeA1 ASN 79 HB2 0.05 0.25 -0.13 -0.04 2.88 3.00 1cfeA1 ASN 79 HB3 0.09 0.02 -0.01 -0.04 2.79 2.84 1cfeA1 ASN 79 HD21 0.02 0.04 -0.05 -0.04 7.03 6.99 1cfeA1 ASN 79 HD22 0.01 0.01 -0.06 -0.04 7.74 7.65 1cfeA1 TYR 80 H 0.42 0.28 0.07 -0.55 8.29 8.51 1cfeA1 TYR 80 HA -0.18 0.04 0.44 -0.75 4.56 4.11 1cfeA1 TYR 80 HB2 0.20 0.05 0.14 -0.04 3.06 3.41 1cfeA1 TYR 80 HB3 0.08 0.04 0.10 -0.04 2.98 3.16 1cfeA1 TYR 80 HD2 -0.40 -0.06 -0.01 -0.04 7.15 6.64 1cfeA1 TYR 80 HE2 -0.21 -0.03 0.02 -0.04 6.85 6.59 1cfeA1 ALA 81 H 0.06 0.06 -0.27 -0.55 8.40 7.71 1cfeA1 ALA 81 HA -0.07 0.09 0.36 -0.75 4.34 3.96 1cfeA1 ALA 81 HB3 0.00 0.01 0.03 -0.04 1.41 1.41 1cfeA1 THR 82 H -0.08 0.37 -0.46 -0.55 8.28 7.57 1cfeA1 THR 82 HA -0.09 0.15 0.75 -0.75 4.39 4.43 1cfeA1 THR 82 HB -0.02 -0.01 0.04 -0.04 4.32 4.29 1cfeA1 THR 82 HG23 -0.02 -0.02 -0.13 -0.04 1.22 1.00 1cfeA1 ASN 83 H -0.37 0.26 -0.13 -0.55 8.53 7.75 1cfeA1 ASN 83 HA -0.70 -0.08 0.33 -0.75 4.76 3.56 1cfeA1 ASN 83 HB2 -0.79 0.12 0.07 -0.04 2.88 2.25 1cfeA1 ASN 83 HB3 -0.29 0.05 -0.08 -0.04 2.79 2.44 1cfeA1 ASN 83 HD21 -1.15 0.02 0.02 -0.04 7.03 5.89 1cfeA1 ASN 83 HD22 -0.24 -0.32 0.03 -0.04 7.74 7.17 1cfeA1 GLN 84 H 0.09 0.29 -0.20 -0.55 8.47 8.10 1cfeA1 GLN 84 HA 0.28 0.01 0.40 -0.75 4.36 4.30 1cfeA1 GLN 84 HB2 0.09 -0.11 0.17 -0.04 2.15 2.26 1cfeA1 GLN 84 HB3 0.05 0.13 -0.01 -0.04 2.02 2.15 1cfeA1 GLN 84 HG2 0.02 0.14 -0.27 -0.04 2.40 2.25 1cfeA1 GLN 84 HG3 0.07 0.09 -0.39 -0.04 2.39 2.12 1cfeA1 GLN 84 HE21 0.05 0.36 0.01 -0.04 6.97 7.36 1cfeA1 GLN 84 HE22 0.03 -0.11 -0.02 -0.04 7.69 7.55 1cfeA1 CYS 85 H 0.15 0.10 0.15 -0.55 8.50 8.35 1cfeA1 CYS 85 HA 0.17 0.14 0.90 -0.75 4.58 5.03 1cfeA1 CYS 85 HB2 0.09 -0.07 0.12 -0.04 2.97 3.07 1cfeA1 CYS 85 HB3 0.09 0.21 0.12 -0.04 2.97 3.35 1cfeA1 VAL 86 H 0.09 0.73 0.25 -0.55 8.24 8.77 1cfeA1 VAL 86 HA 0.05 0.01 0.39 -0.75 4.13 3.83 1cfeA1 VAL 86 HB 0.04 0.12 0.12 -0.04 2.12 2.36 1cfeA1 VAL 86 HG13 0.01 -0.03 -0.25 -0.04 0.97 0.67 1cfeA1 VAL 86 HG23 0.03 0.03 -0.16 -0.04 0.95 0.82 1cfeA1 GLY 87 H 0.02 0.12 0.06 -0.55 8.43 8.08 1cfeA1 GLY 87 HA2 0.02 0.09 0.58 -0.51 4.01 4.19 1cfeA1 GLY 87 HA3 0.02 -0.02 0.38 -0.51 4.01 3.88 1cfeA1 GLY 88 H 0.03 0.79 -0.09 -0.55 8.43 8.61 1cfeA1 GLY 88 HA2 0.01 0.00 0.58 -0.51 4.01 4.10 1cfeA1 GLY 88 HA3 0.02 0.06 0.16 -0.51 4.01 3.74 1cfeA1 LYS 89 H 0.01 0.08 0.08 -0.55 8.42 8.05 1cfeA1 LYS 89 HA 0.02 0.05 0.41 -0.75 4.32 4.04 1cfeA1 LYS 89 HB2 0.01 0.04 0.03 -0.04 1.87 1.91 1cfeA1 LYS 89 HB3 0.01 -0.07 0.10 -0.04 1.79 1.79 1cfeA1 LYS 89 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 1cfeA1 LYS 89 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1cfeA1 LYS 89 HD2 0.01 -0.03 0.04 -0.04 1.69 1.66 1cfeA1 LYS 89 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1cfeA1 LYS 89 HE2 0.01 0.00 0.01 -0.04 2.99 2.96 1cfeA1 LYS 89 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 1cfeA1 LYS 90 H 0.01 0.07 0.14 -0.55 8.42 8.09 1cfeA1 LYS 90 HA 0.01 -0.06 0.42 -0.75 4.32 3.93 1cfeA1 LYS 90 HB2 0.02 0.16 0.04 -0.04 1.87 2.05 1cfeA1 LYS 90 HB3 0.02 -0.00 0.13 -0.04 1.79 1.89 1cfeA1 LYS 90 HG2 -0.01 -0.00 0.09 -0.04 1.46 1.50 1cfeA1 LYS 90 HG3 0.01 -0.06 -0.03 -0.04 1.46 1.33 1cfeA1 LYS 90 HD2 0.01 0.02 -0.02 -0.04 1.69 1.65 1cfeA1 LYS 90 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 1cfeA1 LYS 90 HE2 -0.00 0.02 0.01 -0.04 2.99 2.97 1cfeA1 LYS 90 HE3 -0.02 0.00 0.03 -0.04 2.99 2.96 1cfeA1 CYS 91 H 0.04 0.09 0.01 -0.55 8.50 8.09 1cfeA1 CYS 91 HA 0.13 0.17 0.46 -0.75 4.58 4.58 1cfeA1 CYS 91 HB2 0.15 -0.04 0.15 -0.04 2.97 3.19 1cfeA1 CYS 91 HB3 0.09 0.22 -0.05 -0.04 2.97 3.19 1cfeA1 ARG 92 H 0.04 0.18 -0.11 -0.55 8.46 8.02 1cfeA1 ARG 92 HA 0.03 0.18 0.82 -0.75 4.34 4.63 1cfeA1 ARG 92 HB2 -0.03 -0.07 0.19 -0.04 1.90 1.95 1cfeA1 ARG 92 HB3 -0.04 0.08 0.26 -0.04 1.80 2.05 1cfeA1 ARG 92 HG2 0.01 -0.04 -0.06 -0.04 1.67 1.53 1cfeA1 ARG 92 HG3 -0.02 0.02 0.06 -0.04 1.67 1.69 1cfeA1 ARG 92 HD2 -0.03 0.02 0.08 -0.04 3.22 3.25 1cfeA1 ARG 92 HD3 -0.00 0.01 0.07 -0.04 3.22 3.26 1cfeA1 HIS 93 H 0.14 0.13 -0.39 -0.55 8.41 7.74 1cfeA1 HIS 93 HA -0.13 0.14 0.53 -0.75 4.63 4.42 1cfeA1 HIS 93 HB2 0.06 -0.07 -0.38 -0.04 3.26 2.83 1cfeA1 HIS 93 HB3 0.18 0.05 0.12 -0.04 3.20 3.51 1cfeA1 HIS 93 HD2 0.31 0.03 -0.06 -0.04 6.97 7.20 1cfeA1 HIS 93 HE1 -0.35 0.02 0.16 -0.04 7.75 7.53 1cfeA1 TYR 94 H 0.35 0.30 0.06 -0.55 8.29 8.45 1cfeA1 TYR 94 HA 0.11 0.06 0.23 -0.75 4.56 4.21 1cfeA1 TYR 94 HB2 0.18 0.17 0.02 -0.04 3.06 3.39 1cfeA1 TYR 94 HB3 0.12 -0.05 0.08 -0.04 2.98 3.09 1cfeA1 TYR 94 HD2 -0.00 -0.04 -0.10 -0.04 7.15 6.97 1cfeA1 TYR 94 HE2 -0.66 0.01 -0.13 -0.04 6.85 6.03 1cfeA1 THR 95 H 0.08 0.07 -0.28 -0.55 8.28 7.60 1cfeA1 THR 95 HA -0.29 0.07 0.29 -0.75 4.39 3.71 1cfeA1 THR 95 HB 0.05 -0.01 -0.05 -0.04 4.32 4.27 1cfeA1 THR 95 HG23 0.10 0.02 0.09 -0.04 1.22 1.39 1cfeA1 GLN 96 H -0.12 0.46 -0.36 -0.55 8.47 7.90 1cfeA1 GLN 96 HA -0.20 -0.05 0.47 -0.75 4.36 3.82 1cfeA1 GLN 96 HB2 -0.24 -0.05 -0.00 -0.04 2.15 1.82 1cfeA1 GLN 96 HB3 -0.23 0.13 0.07 -0.04 2.02 1.95 1cfeA1 GLN 96 HG2 -0.19 0.15 -0.32 -0.04 2.40 2.00 1cfeA1 GLN 96 HG3 -0.86 0.06 -0.49 -0.04 2.39 1.05 1cfeA1 GLN 96 HE21 -0.62 0.13 -0.01 -0.04 6.97 6.43 1cfeA1 GLN 96 HE22 -0.41 0.01 -0.08 -0.04 7.69 7.17 1cfeA1 VAL 97 H -0.17 0.28 -0.10 -0.55 8.24 7.70 1cfeA1 VAL 97 HA -0.02 -0.00 0.28 -0.75 4.13 3.64 1cfeA1 VAL 97 HB -0.10 0.09 0.09 -0.04 2.12 2.16 1cfeA1 VAL 97 HG13 -0.21 -0.00 -0.10 -0.04 0.97 0.61 1cfeA1 VAL 97 HG23 0.23 0.01 -0.13 -0.04 0.95 1.02 1cfeA1 VAL 98 H -0.42 0.56 -0.27 -0.55 8.24 7.56 1cfeA1 VAL 98 HA -0.13 0.13 0.28 -0.75 4.13 3.66 1cfeA1 VAL 98 HB -1.23 -0.03 -0.13 -0.04 2.12 0.69 1cfeA1 VAL 98 HG13 -0.49 -0.00 -0.26 -0.04 0.97 0.18 1cfeA1 VAL 98 HG23 -0.10 -0.02 -0.21 -0.04 0.95 0.58 1cfeA1 TRP 99 H 0.01 0.15 -0.64 -0.55 7.97 6.94 1cfeA1 TRP 99 HA -0.11 -0.03 0.38 -0.75 4.62 4.09 1cfeA1 TRP 99 HB2 -0.21 -0.06 0.32 -0.04 3.23 3.24 1cfeA1 TRP 99 HB3 -0.22 0.10 0.17 -0.04 3.23 3.24 1cfeA1 TRP 99 HD1 -0.07 0.04 -0.15 -0.04 7.22 7.01 1cfeA1 TRP 99 HE1 -0.00 0.40 -0.06 -0.04 10.20 10.50 1cfeA1 TRP 99 HE3 -0.06 0.21 0.05 -0.04 7.59 7.74 1cfeA1 TRP 99 HZ2 0.33 0.01 -0.10 -0.04 7.44 7.64 1cfeA1 TRP 99 HZ3 0.04 0.02 -0.09 -0.04 7.13 7.06 1cfeA1 TRP 99 HH2 0.15 0.29 -0.16 -0.04 7.19 7.43 1cfeA1 ARG 100 H -0.33 0.68 0.42 -0.55 8.46 8.68 1cfeA1 ARG 100 HA -0.12 0.15 0.46 -0.75 4.34 4.07 1cfeA1 ARG 100 HB2 -0.14 0.04 0.21 -0.04 1.90 1.97 1cfeA1 ARG 100 HB3 -0.33 -0.01 0.15 -0.04 1.80 1.57 1cfeA1 ARG 100 HG2 -0.12 -0.04 0.00 -0.04 1.67 1.47 1cfeA1 ARG 100 HG3 -0.17 -0.06 -0.26 -0.04 1.67 1.14 1cfeA1 ARG 100 HD2 -0.08 0.14 0.12 -0.04 3.22 3.36 1cfeA1 ARG 100 HD3 -0.07 -0.06 0.12 -0.04 3.22 3.17 1cfeA1 ASN 101 H -0.92 0.06 -0.18 -0.55 8.53 6.94 1cfeA1 ASN 101 HA -0.15 -0.01 0.19 -0.75 4.76 4.03 1cfeA1 ASN 101 HB2 -0.56 -0.03 0.04 -0.04 2.88 2.29 1cfeA1 ASN 101 HB3 0.20 0.09 -0.16 -0.04 2.79 2.89 1cfeA1 ASN 101 HD21 0.01 0.08 0.19 -0.04 7.03 7.27 1cfeA1 ASN 101 HD22 0.03 -0.09 0.04 -0.04 7.74 7.68 1cfeA1 SER 102 H 0.11 0.34 -0.42 -0.55 8.46 7.94 1cfeA1 SER 102 HA 0.14 0.03 0.49 -0.75 4.49 4.40 1cfeA1 SER 102 HB2 0.21 -0.01 -0.02 -0.04 3.95 4.09 1cfeA1 SER 102 HB3 0.28 0.01 -0.22 -0.04 3.93 3.96 1cfeA1 VAL 103 H 0.06 0.12 0.41 -0.55 8.24 8.28 1cfeA1 VAL 103 HA 0.05 0.32 0.87 -0.75 4.13 4.62 1cfeA1 VAL 103 HB 0.02 -0.12 0.07 -0.04 2.12 2.06 1cfeA1 VAL 103 HG13 0.01 0.08 -0.12 -0.04 0.97 0.90 1cfeA1 VAL 103 HG23 0.01 -0.02 0.06 -0.04 0.95 0.97 1cfeA1 ARG 104 H 0.05 0.19 0.29 -0.55 8.46 8.44 1cfeA1 ARG 104 HA -0.02 0.04 0.75 -0.75 4.34 4.36 1cfeA1 ARG 104 HB2 -0.05 -0.06 -0.06 -0.04 1.90 1.69 1cfeA1 ARG 104 HB3 -0.08 -0.10 0.07 -0.04 1.80 1.65 1cfeA1 ARG 104 HG2 -0.02 0.01 0.02 -0.04 1.67 1.64 1cfeA1 ARG 104 HG3 -0.00 0.24 0.12 -0.04 1.67 1.99 1cfeA1 ARG 104 HD2 -0.06 -0.04 -0.02 -0.04 3.22 3.06 1cfeA1 ARG 104 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.14 1cfeA1 LEU 105 H -0.12 0.19 0.31 -0.55 8.37 8.21 1cfeA1 LEU 105 HA -0.20 0.34 0.59 -0.75 4.35 4.33 1cfeA1 LEU 105 HB2 0.06 0.10 -0.32 -0.04 1.64 1.44 1cfeA1 LEU 105 HB3 0.06 -0.08 -0.07 -0.04 1.64 1.50 1cfeA1 LEU 105 HG 0.15 0.19 -0.06 -0.04 1.64 1.87 1cfeA1 LEU 105 HD13 -0.25 -0.03 -0.21 -0.04 0.93 0.39 1cfeA1 LEU 105 HD23 -0.32 -0.01 -0.13 -0.04 0.89 0.38 1cfeA1 GLY 106 H -0.58 0.60 0.15 -0.55 8.43 8.05 1cfeA1 GLY 106 HA2 -2.31 0.01 0.20 -0.51 4.01 1.39 1cfeA1 GLY 106 HA3 -0.94 -0.18 0.27 -0.51 4.01 2.65 1cfeA1 CYS 107 H -0.80 0.18 0.21 -0.55 8.50 7.55 1cfeA1 CYS 107 HA -0.22 0.14 0.91 -0.75 4.58 4.66 1cfeA1 CYS 107 HB2 -1.11 -0.07 -0.03 -0.04 2.97 1.72 1cfeA1 CYS 107 HB3 -0.59 0.23 0.21 -0.04 2.97 2.78 1cfeA1 GLY 108 H 0.10 0.72 0.34 -0.55 8.43 9.04 1cfeA1 GLY 108 HA2 0.21 0.10 0.79 -0.51 4.01 4.60 1cfeA1 GLY 108 HA3 0.15 0.01 0.15 -0.51 4.01 3.81 1cfeA1 ARG 109 H 0.26 0.20 0.23 -0.55 8.46 8.61 1cfeA1 ARG 109 HA 0.41 0.30 1.02 -0.75 4.34 5.31 1cfeA1 ARG 109 HB2 0.20 -0.07 0.05 -0.04 1.90 2.04 1cfeA1 ARG 109 HB3 0.17 -0.05 0.16 -0.04 1.80 2.05 1cfeA1 ARG 109 HG2 0.39 -0.02 -0.25 -0.04 1.67 1.74 1cfeA1 ARG 109 HG3 0.36 0.15 -0.00 -0.04 1.67 2.14 1cfeA1 ARG 109 HD2 -0.94 0.09 -0.03 -0.04 3.22 2.30 1cfeA1 ARG 109 HD3 -0.27 -0.10 0.02 -0.04 3.22 2.83 1cfeA1 ALA 110 H 0.53 0.83 0.30 -0.55 8.40 9.52 1cfeA1 ALA 110 HA 0.33 0.09 0.68 -0.75 4.34 4.69 1cfeA1 ALA 110 HB3 0.10 0.04 -0.27 -0.04 1.41 1.24 1cfeA1 ARG 111 H -0.04 0.16 0.13 -0.55 8.46 8.15 1cfeA1 ARG 111 HA -0.54 0.08 0.86 -0.75 4.34 3.98 1cfeA1 ARG 111 HB2 -1.87 -0.07 0.06 -0.04 1.90 -0.01 1cfeA1 ARG 111 HB3 -0.50 -0.04 0.13 -0.04 1.80 1.35 1cfeA1 ARG 111 HG2 -0.47 0.11 -0.16 -0.04 1.67 1.11 1cfeA1 ARG 111 HG3 -1.25 0.18 -0.06 -0.04 1.67 0.50 1cfeA1 ARG 111 HD2 -0.87 -0.05 0.00 -0.04 3.22 2.26 1cfeA1 ARG 111 HD3 -0.43 -0.08 0.00 -0.04 3.22 2.68 1cfeA1 CYS 112 H -0.06 0.59 0.28 -0.55 8.50 8.77 1cfeA1 CYS 112 HA 0.02 0.14 0.54 -0.75 4.58 4.53 1cfeA1 CYS 112 HB2 0.08 -0.12 -0.19 -0.04 2.97 2.71 1cfeA1 CYS 112 HB3 0.06 0.13 -0.14 -0.04 2.97 2.97 1cfeA1 ASN 113 H -0.03 0.75 0.09 -0.55 8.53 8.79 1cfeA1 ASN 113 HA -0.08 0.01 0.53 -0.75 4.76 4.47 1cfeA1 ASN 113 HB2 -0.06 -0.04 0.14 -0.04 2.88 2.87 1cfeA1 ASN 113 HB3 -0.05 0.19 0.17 -0.04 2.79 3.06 1cfeA1 ASN 113 HD21 -0.06 -0.03 0.06 -0.04 7.03 6.96 1cfeA1 ASN 113 HD22 -0.05 -0.04 0.06 -0.04 7.74 7.66 1cfeA1 ASN 114 H -0.11 0.48 -0.50 -0.55 8.53 7.86 1cfeA1 ASN 114 HA -0.18 0.06 0.19 -0.75 4.76 4.08 1cfeA1 ASN 114 HB2 -0.48 -0.04 0.21 -0.04 2.88 2.54 1cfeA1 ASN 114 HB3 -0.24 0.23 0.18 -0.04 2.79 2.92 1cfeA1 ASN 114 HD21 -1.33 -0.02 0.10 -0.04 7.03 5.74 1cfeA1 ASN 114 HD22 -0.35 0.02 -0.05 -0.04 7.74 7.32 1cfeA1 GLY 115 H -0.10 0.19 0.15 -0.55 8.43 8.13 1cfeA1 GLY 115 HA2 -0.04 -0.00 0.42 -0.51 4.01 3.88 1cfeA1 GLY 115 HA3 0.06 0.08 0.43 -0.51 4.01 4.07 1cfeA1 TRP 116 H 0.12 0.17 -0.75 -0.55 7.97 6.96 1cfeA1 TRP 116 HA 0.08 0.23 0.22 -0.75 4.62 4.40 1cfeA1 TRP 116 HB2 0.02 -0.05 -0.07 -0.04 3.23 3.09 1cfeA1 TRP 116 HB3 0.05 -0.04 -0.09 -0.04 3.23 3.10 1cfeA1 TRP 116 HD1 0.02 0.01 0.02 -0.04 7.22 7.23 1cfeA1 TRP 116 HE1 0.01 -0.07 0.08 -0.04 10.20 10.18 1cfeA1 TRP 116 HE3 -0.01 -0.06 -0.00 -0.04 7.59 7.48 1cfeA1 TRP 116 HZ2 -0.01 -0.05 0.03 -0.04 7.44 7.37 1cfeA1 TRP 116 HZ3 -0.02 -0.05 -0.01 -0.04 7.13 7.01 1cfeA1 TRP 116 HH2 -0.01 -0.05 0.00 -0.04 7.19 7.09 1cfeA1 TRP 117 H 0.46 0.03 -0.03 -0.55 7.97 7.88 1cfeA1 TRP 117 HA 0.26 0.14 1.04 -0.75 4.62 5.31 1cfeA1 TRP 117 HB2 0.32 -0.17 0.09 -0.04 3.23 3.43 1cfeA1 TRP 117 HB3 0.28 0.10 -0.04 -0.04 3.23 3.53 1cfeA1 TRP 117 HD1 0.15 -0.08 -0.03 -0.04 7.22 7.21 1cfeA1 TRP 117 HE1 0.10 -0.01 0.02 -0.04 10.20 10.26 1cfeA1 TRP 117 HE3 0.18 0.08 -0.41 -0.04 7.59 7.40 1cfeA1 TRP 117 HZ2 0.07 -0.02 -0.03 -0.04 7.44 7.43 1cfeA1 TRP 117 HZ3 0.10 -0.01 -0.18 -0.04 7.13 7.00 1cfeA1 TRP 117 HH2 0.07 -0.02 -0.03 -0.04 7.19 7.16 1cfeA1 PHE 118 H 0.55 0.71 0.42 -0.55 8.34 9.46 1cfeA1 PHE 118 HA 0.34 0.19 0.85 -0.75 4.62 5.24 1cfeA1 PHE 118 HB2 0.19 -0.04 0.04 -0.04 3.15 3.30 1cfeA1 PHE 118 HB3 0.24 -0.06 0.01 -0.04 3.06 3.20 1cfeA1 PHE 118 HD2 0.20 -0.09 -0.31 -0.04 7.28 7.04 1cfeA1 PHE 118 HE2 0.19 0.03 -0.32 -0.04 7.38 7.23 1cfeA1 PHE 118 HZ 0.24 -0.01 -0.14 -0.04 7.32 7.38 1cfeA1 ILE 119 H 0.22 0.74 0.41 -0.55 8.25 9.07 1cfeA1 ILE 119 HA 0.53 0.23 0.85 -0.75 4.18 5.04 1cfeA1 ILE 119 HB 0.41 -0.02 -0.04 -0.04 1.89 2.21 1cfeA1 ILE 119 HG12 0.32 -0.07 -0.05 -0.04 1.49 1.66 1cfeA1 ILE 119 HG13 0.36 0.16 -0.02 -0.04 1.21 1.67 1cfeA1 ILE 119 HG23 0.59 0.00 -0.15 -0.04 0.93 1.33 1cfeA1 ILE 119 HD13 -0.16 -0.02 -0.42 -0.04 0.88 0.24 1cfeA1 SER 120 H 0.43 0.66 0.38 -0.55 8.46 9.38 1cfeA1 SER 120 HA 0.30 0.18 0.73 -0.75 4.49 4.94 1cfeA1 SER 120 HB2 0.52 0.03 -0.07 -0.04 3.95 4.39 1cfeA1 SER 120 HB3 0.24 -0.07 -0.02 -0.04 3.93 4.04 1cfeA1 CYS 121 H -0.02 0.11 0.02 -0.55 8.50 8.06 1cfeA1 CYS 121 HA -0.21 0.08 0.79 -0.75 4.58 4.48 1cfeA1 CYS 121 HB2 0.16 0.10 0.09 -0.04 2.97 3.28 1cfeA1 CYS 121 HB3 -0.18 0.08 -0.08 -0.04 2.97 2.74 1cfeA1 ASN 122 H -0.41 0.54 0.29 -0.55 8.53 8.40 1cfeA1 ASN 122 HA -0.42 0.16 0.70 -0.75 4.76 4.46 1cfeA1 ASN 122 HB2 -0.24 -0.07 0.05 -0.04 2.88 2.58 1cfeA1 ASN 122 HB3 -0.31 -0.09 -0.06 -0.04 2.79 2.29 1cfeA1 ASN 122 HD21 -0.41 -0.08 -0.05 -0.04 7.03 6.44 1cfeA1 ASN 122 HD22 -0.29 0.01 -0.06 -0.04 7.74 7.36 1cfeA1 TYR 123 H -0.16 0.63 0.27 -0.55 8.29 8.47 1cfeA1 TYR 123 HA -0.09 0.10 0.56 -0.75 4.56 4.37 1cfeA1 TYR 123 HB2 -0.09 -0.09 -0.13 -0.04 3.06 2.71 1cfeA1 TYR 123 HB3 0.01 0.15 -0.02 -0.04 2.98 3.07 1cfeA1 TYR 123 HD2 -0.07 0.02 -0.33 -0.04 7.15 6.73 1cfeA1 TYR 123 HE2 0.00 -0.08 -0.30 -0.04 6.85 6.43 1cfeA1 ASP 124 H 0.05 0.27 0.16 -0.55 8.40 8.33 1cfeA1 ASP 124 HA -0.02 0.13 0.25 -0.75 4.63 4.23 1cfeA1 ASP 124 HB2 -0.06 -0.04 -0.08 -0.04 2.71 2.49 1cfeA1 ASP 124 HB3 -0.03 -0.02 -0.04 -0.04 2.70 2.57 1cfeA1 PRO 125 HA -0.05 0.00 0.33 -0.51 4.44 4.21 1cfeA1 PRO 125 HB2 0.02 0.09 0.01 -0.04 2.28 2.35 1cfeA1 PRO 125 HB3 -0.02 -0.02 0.12 -0.04 2.02 2.07 1cfeA1 PRO 125 HG2 0.14 0.08 -0.16 -0.04 2.03 2.04 1cfeA1 PRO 125 HG3 0.04 0.03 0.08 -0.04 2.03 2.14 1cfeA1 PRO 125 HD2 0.06 0.24 0.69 -0.04 3.68 4.63 1cfeA1 PRO 125 HD3 0.02 -0.00 0.11 -0.04 3.65 3.74 1cfeA1 VAL 126 H -0.19 0.04 0.10 -0.55 8.24 7.64 1cfeA1 VAL 126 HA -0.20 0.12 0.31 -0.75 4.13 3.60 1cfeA1 VAL 126 HB -0.34 0.15 0.00 -0.04 2.12 1.90 1cfeA1 VAL 126 HG13 -0.30 -0.01 0.12 -0.04 0.97 0.73 1cfeA1 VAL 126 HG23 -0.95 -0.02 -0.11 -0.04 0.95 -0.17 1cfeA1 GLY 127 H -0.40 0.14 -0.17 -0.55 8.43 7.45 1cfeA1 GLY 127 HA2 -2.44 0.14 0.73 -0.51 4.01 1.93 1cfeA1 GLY 127 HA3 -1.42 0.15 0.22 -0.51 4.01 2.45 1cfeA1 ASN 128 H -2.18 0.25 0.08 -0.55 8.53 6.13 1cfeA1 ASN 128 HA -0.38 0.06 0.21 -0.75 4.76 3.89 1cfeA1 ASN 128 HB2 -0.30 -0.04 -0.10 -0.04 2.88 2.40 1cfeA1 ASN 128 HB3 -0.22 0.11 0.28 -0.04 2.79 2.92 1cfeA1 ASN 128 HD21 0.00 -0.00 0.04 -0.04 7.03 7.03 1cfeA1 ASN 128 HD22 -0.06 0.06 0.01 -0.04 7.74 7.71 1cfeA1 TRP 129 H -1.01 0.06 -0.34 -0.55 7.97 6.14 1cfeA1 TRP 129 HA -0.18 0.10 0.55 -0.75 4.62 4.34 1cfeA1 TRP 129 HB2 -0.20 0.01 -0.15 -0.04 3.23 2.85 1cfeA1 TRP 129 HB3 -0.42 -0.04 -0.33 -0.04 3.23 2.40 1cfeA1 TRP 129 HD1 0.40 -0.02 -0.22 -0.04 7.22 7.34 1cfeA1 TRP 129 HE1 0.14 -0.06 -0.12 -0.04 10.20 10.12 1cfeA1 TRP 129 HE3 -0.05 -0.05 0.00 -0.04 7.59 7.45 1cfeA1 TRP 129 HZ2 0.04 -0.04 -0.00 -0.04 7.44 7.40 1cfeA1 TRP 129 HZ3 -0.01 -0.04 0.01 -0.04 7.13 7.05 1cfeA1 TRP 129 HH2 0.01 -0.04 0.01 -0.04 7.19 7.13 1cfeA1 ILE 130 H -0.23 0.13 0.13 -0.55 8.25 7.73 1cfeA1 ILE 130 HA -0.15 0.15 0.74 -0.75 4.18 4.17 1cfeA1 ILE 130 HB -0.19 -0.01 0.15 -0.04 1.89 1.79 1cfeA1 ILE 130 HG12 -0.09 0.01 0.05 -0.04 1.49 1.41 1cfeA1 ILE 130 HG13 -0.05 0.02 0.02 -0.04 1.21 1.16 1cfeA1 ILE 130 HG23 -0.32 -0.00 -0.11 -0.04 0.93 0.46 1cfeA1 ILE 130 HD13 -0.06 -0.00 0.01 -0.04 0.88 0.78 1cfeA1 GLY 131 H -0.22 0.20 -0.03 -0.55 8.43 7.83 1cfeA1 GLY 131 HA2 -0.30 -0.00 0.33 -0.51 4.01 3.53 1cfeA1 GLY 131 HA3 -0.53 0.10 0.45 -0.51 4.01 3.51 1cfeA1 GLN 132 H 0.27 0.25 -0.04 -0.55 8.47 8.41 1cfeA1 GLN 132 HA 0.07 0.17 0.78 -0.75 4.36 4.62 1cfeA1 GLN 132 HB2 0.01 -0.03 0.15 -0.04 2.15 2.24 1cfeA1 GLN 132 HB3 0.17 0.01 -0.03 -0.04 2.02 2.13 1cfeA1 GLN 132 HG2 0.46 0.03 -0.16 -0.04 2.40 2.69 1cfeA1 GLN 132 HG3 0.10 0.05 -0.05 -0.04 2.39 2.45 1cfeA1 GLN 132 HE21 0.63 0.09 -0.08 -0.04 6.97 7.57 1cfeA1 GLN 132 HE22 0.29 -0.06 -0.08 -0.04 7.69 7.80 1cfeA1 ARG 133 H -0.08 0.13 0.13 -0.55 8.46 8.09 1cfeA1 ARG 133 HA 0.02 0.15 0.50 -0.75 4.34 4.25 1cfeA1 ARG 133 HB2 -0.03 -0.02 0.10 -0.04 1.90 1.91 1cfeA1 ARG 133 HB3 -0.07 0.08 -0.01 -0.04 1.80 1.76 1cfeA1 ARG 133 HG2 0.06 -0.12 0.06 -0.04 1.67 1.63 1cfeA1 ARG 133 HG3 0.03 0.01 0.03 -0.04 1.67 1.70 1cfeA1 ARG 133 HD2 -0.01 0.07 0.05 -0.04 3.22 3.29 1cfeA1 ARG 133 HD3 -0.01 -0.03 0.02 -0.04 3.22 3.16 1cfeA1 PRO 134 HA -0.76 0.05 0.59 -0.51 4.44 3.81 1cfeA1 PRO 134 HB2 0.02 0.07 -0.05 -0.04 2.28 2.28 1cfeA1 PRO 134 HB3 0.50 -0.02 0.09 -0.04 2.02 2.54 1cfeA1 PRO 134 HG2 0.28 -0.02 0.08 -0.04 2.03 2.33 1cfeA1 PRO 134 HG3 0.23 0.04 0.06 -0.04 2.03 2.32 1cfeA1 PRO 134 HD2 0.14 0.11 0.24 -0.04 3.68 4.13 1cfeA1 PRO 134 HD3 0.26 0.23 0.19 -0.04 3.65 4.29 1cfeA1 TYR 135 H 0.31 0.05 -0.12 -0.55 8.29 7.98 1cfeA1 TYR 135 HA -0.08 0.24 0.37 -0.75 4.56 4.33 1cfeA1 TYR 135 HB2 0.05 0.13 0.04 -0.04 3.06 3.25 1cfeA1 TYR 135 HB3 -0.03 0.11 -0.15 -0.04 2.98 2.87 1cfeA1 TYR 135 HD2 0.11 0.02 -0.04 -0.04 7.15 7.20 1cfeA1 TYR 135 HE2 0.19 -0.04 -0.22 -0.04 6.85 6.73