============================================================================= 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 -1.658 1.771 1.374 -99.200 -91.000 HIS 11 0.900 -4.791 -2.679 -0.131 -99.200 -91.000 TRP 25 1.040 -0.222 -2.411 9.343 -99.200 -91.000 TRP6 25 1.020 -0.678 -1.307 7.275 -99.200 -91.000 TYR 36 0.840 12.110 -1.014 -1.823 -99.200 -91.000 HIS 48 0.900 8.863 -3.767 -5.927 -99.200 -91.000 PHE 62 1.000 0.000 9.824 -3.330 -99.200 -91.000 TRP 71 1.040 -1.250 1.738 -6.273 -99.200 -91.000 TRP6 71 1.020 -0.797 0.792 -4.122 -99.200 -91.000 TYR 78 0.840 -9.560 -5.381 -11.029 -99.200 -91.000 TYR 80 0.840 -15.234 -11.672 -9.401 -99.200 -91.000 HIS 93 0.900 0.345 -0.162 -10.329 -99.200 -91.000 TYR 94 0.840 -9.276 -3.103 -8.610 -99.200 -91.000 TRP 99 1.040 -2.158 -12.351 -5.815 -99.200 -91.000 TRP6 99 1.020 -1.666 -12.171 -8.158 -99.200 -91.000 TRP 116 1.040 7.164 14.417 -6.935 -99.200 -91.000 TRP6 116 1.020 7.931 13.133 -8.811 -99.200 -91.000 TRP 117 1.040 5.342 13.314 2.099 -99.200 -91.000 TRP6 117 1.020 6.188 12.206 4.051 -99.200 -91.000 PHE 118 1.000 9.502 5.086 -3.046 -99.200 -91.000 TYR 123 0.840 -0.250 -5.827 -1.992 -99.200 -91.000 TRP 129 1.040 4.275 -15.936 -6.933 -99.200 -91.000 TRP6 129 1.020 6.451 -16.840 -7.373 -99.200 -91.000 TYR 135 0.840 -10.227 -10.739 -10.794 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfeA19 GLN 1 HA -0.09 -0.08 0.17 -0.75 4.36 3.61 1cfeA19 GLN 1 HB2 -0.12 0.09 0.12 -0.04 2.15 2.20 1cfeA19 GLN 1 HB3 -0.13 -0.20 0.18 -0.04 2.02 1.82 1cfeA19 GLN 1 HG2 -0.12 -0.05 0.04 -0.04 2.40 2.23 1cfeA19 GLN 1 HG3 -0.10 0.05 0.05 -0.04 2.39 2.36 1cfeA19 GLN 1 HE21 -0.10 0.02 0.03 -0.04 6.97 6.88 1cfeA19 GLN 1 HE22 -0.11 0.05 0.02 -0.04 7.69 7.61 1cfeA19 ASN 2 H -0.08 -0.15 0.18 -0.55 8.53 7.94 1cfeA19 ASN 2 HA -0.04 0.08 0.65 -0.75 4.76 4.69 1cfeA19 ASN 2 HB2 -0.09 0.03 -0.18 -0.04 2.88 2.61 1cfeA19 ASN 2 HB3 -0.07 -0.01 -0.02 -0.04 2.79 2.66 1cfeA19 ASN 2 HD21 -0.14 0.00 -0.06 -0.04 7.03 6.79 1cfeA19 ASN 2 HD22 -0.23 0.01 -0.01 -0.04 7.74 7.46 1cfeA19 SER 3 H -0.09 -0.13 0.20 -0.55 8.46 7.89 1cfeA19 SER 3 HA -0.17 0.20 0.38 -0.75 4.49 4.14 1cfeA19 SER 3 HB2 -0.13 -0.07 0.10 -0.04 3.95 3.81 1cfeA19 SER 3 HB3 -0.18 0.02 0.13 -0.04 3.93 3.86 1cfeA19 PRO 4 HA -1.29 0.12 0.41 -0.51 4.44 3.17 1cfeA19 PRO 4 HB2 -1.31 0.06 0.03 -0.04 2.28 1.02 1cfeA19 PRO 4 HB3 -3.06 0.08 0.15 -0.04 2.02 -0.84 1cfeA19 PRO 4 HG2 -0.49 -0.04 0.16 -0.04 2.03 1.62 1cfeA19 PRO 4 HG3 -0.71 0.12 0.13 -0.04 2.03 1.53 1cfeA19 PRO 4 HD2 -0.33 0.11 0.26 -0.04 3.68 3.69 1cfeA19 PRO 4 HD3 -0.51 0.23 0.23 -0.04 3.65 3.56 1cfeA19 GLN 5 H -0.32 0.20 -0.08 -0.55 8.47 7.73 1cfeA19 GLN 5 HA -0.10 0.08 0.29 -0.75 4.36 3.88 1cfeA19 GLN 5 HB2 -0.07 0.07 0.04 -0.04 2.15 2.15 1cfeA19 GLN 5 HB3 -0.12 0.05 0.08 -0.04 2.02 1.99 1cfeA19 GLN 5 HG2 -0.14 -0.07 -0.03 -0.04 2.40 2.12 1cfeA19 GLN 5 HG3 -0.10 0.04 -0.27 -0.04 2.39 2.02 1cfeA19 GLN 5 HE21 -0.06 -0.01 -0.11 -0.04 6.97 6.75 1cfeA19 GLN 5 HE22 -0.05 0.05 -0.03 -0.04 7.69 7.62 1cfeA19 ASP 6 H -0.12 0.27 -0.73 -0.55 8.40 7.27 1cfeA19 ASP 6 HA -0.06 0.12 0.45 -0.75 4.63 4.38 1cfeA19 ASP 6 HB2 -0.03 0.16 -0.08 -0.04 2.71 2.72 1cfeA19 ASP 6 HB3 -0.07 -0.01 0.01 -0.04 2.70 2.58 1cfeA19 TYR 7 H 0.10 0.37 -0.15 -0.55 8.29 8.06 1cfeA19 TYR 7 HA 0.05 0.07 0.47 -0.75 4.56 4.41 1cfeA19 TYR 7 HB2 0.12 0.02 0.07 -0.04 3.06 3.24 1cfeA19 TYR 7 HB3 0.28 0.03 -0.09 -0.04 2.98 3.16 1cfeA19 TYR 7 HD2 0.13 -0.02 -0.17 -0.04 7.15 7.05 1cfeA19 TYR 7 HE2 0.29 0.03 -0.05 -0.04 6.85 7.08 1cfeA19 LEU 8 H 0.14 0.59 0.01 -0.55 8.37 8.57 1cfeA19 LEU 8 HA 0.24 0.12 0.27 -0.75 4.35 4.22 1cfeA19 LEU 8 HB2 0.03 -0.07 -0.09 -0.04 1.64 1.47 1cfeA19 LEU 8 HB3 0.09 0.07 -0.12 -0.04 1.64 1.64 1cfeA19 LEU 8 HG 0.37 -0.04 -0.17 -0.04 1.64 1.77 1cfeA19 LEU 8 HD13 0.19 -0.03 -0.22 -0.04 0.93 0.83 1cfeA19 LEU 8 HD23 0.15 0.08 -0.25 -0.04 0.89 0.83 1cfeA19 ALA 9 H 0.04 0.48 -0.35 -0.55 8.40 8.03 1cfeA19 ALA 9 HA 0.03 0.04 0.45 -0.75 4.34 4.10 1cfeA19 ALA 9 HB3 -0.02 0.01 0.09 -0.04 1.41 1.44 1cfeA19 VAL 10 H -0.01 0.28 -0.24 -0.55 8.24 7.73 1cfeA19 VAL 10 HA -0.08 0.00 0.23 -0.75 4.13 3.53 1cfeA19 VAL 10 HB -0.17 0.09 0.07 -0.04 2.12 2.07 1cfeA19 VAL 10 HG13 -0.24 -0.01 -0.13 -0.04 0.97 0.55 1cfeA19 VAL 10 HG23 -0.17 0.05 0.08 -0.04 0.95 0.87 1cfeA19 HIS 11 H 0.23 0.39 -0.36 -0.55 8.41 8.11 1cfeA19 HIS 11 HA 0.12 0.02 0.41 -0.75 4.63 4.43 1cfeA19 HIS 11 HB2 0.16 0.00 0.07 -0.04 3.26 3.45 1cfeA19 HIS 11 HB3 0.19 0.13 -0.11 -0.04 3.20 3.36 1cfeA19 HIS 11 HD2 0.40 0.37 0.02 -0.04 6.97 7.73 1cfeA19 HIS 11 HE1 0.61 -0.09 -0.11 -0.04 7.75 8.12 1cfeA19 ASN 12 H 0.15 0.56 -0.14 -0.55 8.53 8.54 1cfeA19 ASN 12 HA 0.11 0.11 0.42 -0.75 4.76 4.64 1cfeA19 ASN 12 HB2 0.06 0.05 0.21 -0.04 2.88 3.16 1cfeA19 ASN 12 HB3 0.05 -0.06 0.00 -0.04 2.79 2.75 1cfeA19 ASN 12 HD21 0.12 0.42 0.02 -0.04 7.03 7.55 1cfeA19 ASN 12 HD22 0.11 0.01 0.01 -0.04 7.74 7.83 1cfeA19 ASP 13 H 0.02 0.73 -0.02 -0.55 8.40 8.57 1cfeA19 ASP 13 HA -0.01 -0.01 0.45 -0.75 4.63 4.30 1cfeA19 ASP 13 HB2 -0.04 0.07 0.02 -0.04 2.71 2.72 1cfeA19 ASP 13 HB3 -0.08 0.05 0.06 -0.04 2.70 2.69 1cfeA19 ALA 14 H -0.07 0.69 -0.10 -0.55 8.40 8.39 1cfeA19 ALA 14 HA -0.07 -0.02 0.28 -0.75 4.34 3.77 1cfeA19 ALA 14 HB3 -0.24 0.01 0.03 -0.04 1.41 1.18 1cfeA19 ARG 15 H 0.07 0.62 -0.25 -0.55 8.46 8.35 1cfeA19 ARG 15 HA 0.10 -0.01 0.44 -0.75 4.34 4.12 1cfeA19 ARG 15 HB2 0.11 0.02 0.12 -0.04 1.90 2.11 1cfeA19 ARG 15 HB3 0.10 0.16 0.02 -0.04 1.80 2.03 1cfeA19 ARG 15 HG2 0.19 -0.09 0.01 -0.04 1.67 1.74 1cfeA19 ARG 15 HG3 0.21 0.07 -0.03 -0.04 1.67 1.88 1cfeA19 ARG 15 HD2 0.18 -0.16 -0.14 -0.04 3.22 3.06 1cfeA19 ARG 15 HD3 0.16 -0.01 -0.25 -0.04 3.22 3.08 1cfeA19 ALA 16 H 0.02 0.49 -0.30 -0.55 8.40 8.07 1cfeA19 ALA 16 HA -0.01 -0.01 0.56 -0.75 4.34 4.12 1cfeA19 ALA 16 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.50 1cfeA19 GLN 17 H -0.01 0.64 -0.04 -0.55 8.47 8.51 1cfeA19 GLN 17 HA -0.04 -0.02 0.23 -0.75 4.36 3.76 1cfeA19 GLN 17 HB2 -0.01 -0.10 0.08 -0.04 2.15 2.08 1cfeA19 GLN 17 HB3 -0.01 0.08 0.09 -0.04 2.02 2.14 1cfeA19 GLN 17 HG2 0.10 0.26 -0.04 -0.04 2.40 2.68 1cfeA19 GLN 17 HG3 0.06 -0.04 -0.10 -0.04 2.39 2.27 1cfeA19 GLN 17 HE21 -0.05 0.02 -0.11 -0.04 6.97 6.79 1cfeA19 GLN 17 HE22 -0.09 -0.06 -0.05 -0.04 7.69 7.45 1cfeA19 VAL 18 H -0.07 0.21 -0.62 -0.55 8.24 7.20 1cfeA19 VAL 18 HA -0.51 0.05 0.75 -0.75 4.13 3.67 1cfeA19 VAL 18 HB -0.47 -0.04 -0.06 -0.04 2.12 1.51 1cfeA19 VAL 18 HG13 -0.05 -0.03 -0.17 -0.04 0.97 0.68 1cfeA19 VAL 18 HG23 -0.01 0.07 -0.11 -0.04 0.95 0.86 1cfeA19 GLY 19 H -0.12 0.29 -0.08 -0.55 8.43 7.98 1cfeA19 GLY 19 HA2 -0.05 -0.01 0.44 -0.51 4.01 3.89 1cfeA19 GLY 19 HA3 -0.12 -0.04 0.65 -0.51 4.01 3.99 1cfeA19 VAL 20 H 0.02 0.54 0.21 -0.55 8.24 8.46 1cfeA19 VAL 20 HA 0.09 0.02 0.45 -0.75 4.13 3.94 1cfeA19 VAL 20 HB 0.12 0.03 0.11 -0.04 2.12 2.34 1cfeA19 VAL 20 HG13 0.13 0.05 0.14 -0.04 0.97 1.25 1cfeA19 VAL 20 HG23 0.16 -0.03 -0.15 -0.04 0.95 0.89 1cfeA19 GLY 21 H 0.09 0.04 0.12 -0.55 8.43 8.13 1cfeA19 GLY 21 HA2 0.07 -0.02 0.25 -0.51 4.01 3.80 1cfeA19 GLY 21 HA3 0.08 -0.02 0.33 -0.51 4.01 3.89 1cfeA19 PRO 22 HA 0.11 0.13 0.23 -0.51 4.44 4.40 1cfeA19 PRO 22 HB2 0.08 -0.01 0.17 -0.04 2.28 2.47 1cfeA19 PRO 22 HB3 0.07 0.00 0.12 -0.04 2.02 2.17 1cfeA19 PRO 22 HG2 0.07 0.03 -0.03 -0.04 2.03 2.06 1cfeA19 PRO 22 HG3 0.05 -0.03 0.06 -0.04 2.03 2.07 1cfeA19 PRO 22 HD2 0.07 0.06 0.17 -0.04 3.68 3.93 1cfeA19 PRO 22 HD3 0.06 0.11 0.19 -0.04 3.65 3.96 1cfeA19 MET 23 H 0.11 0.21 0.24 -0.55 8.47 8.49 1cfeA19 MET 23 HA 0.10 0.15 0.51 -0.75 4.52 4.52 1cfeA19 MET 23 HB2 0.10 -0.08 -0.08 -0.04 2.15 2.05 1cfeA19 MET 23 HB3 0.15 0.31 0.04 -0.04 2.03 2.49 1cfeA19 MET 23 HG2 0.20 0.10 -0.27 -0.04 2.63 2.62 1cfeA19 MET 23 HG3 0.15 -0.16 -0.19 -0.04 2.56 2.32 1cfeA19 MET 23 HE3 0.26 0.06 -0.25 -0.04 2.10 2.12 1cfeA19 SER 24 H 0.08 0.50 0.27 -0.55 8.46 8.76 1cfeA19 SER 24 HA 0.14 0.09 0.48 -0.75 4.49 4.45 1cfeA19 SER 24 HB2 0.10 -0.04 0.19 -0.04 3.95 4.16 1cfeA19 SER 24 HB3 0.08 0.07 -0.18 -0.04 3.93 3.86 1cfeA19 TRP 25 H 0.26 0.14 0.15 -0.55 7.97 7.97 1cfeA19 TRP 25 HA -0.06 0.26 0.62 -0.75 4.62 4.69 1cfeA19 TRP 25 HB2 -0.03 -0.04 0.12 -0.04 3.23 3.24 1cfeA19 TRP 25 HB3 -0.02 -0.01 0.19 -0.04 3.23 3.34 1cfeA19 TRP 25 HD1 -0.03 -0.02 -0.07 -0.04 7.22 7.05 1cfeA19 TRP 25 HE1 -0.04 0.05 0.04 -0.04 10.20 10.21 1cfeA19 TRP 25 HE3 -0.09 0.08 -0.16 -0.04 7.59 7.38 1cfeA19 TRP 25 HZ2 -0.10 0.19 0.09 -0.04 7.44 7.57 1cfeA19 TRP 25 HZ3 -0.15 0.06 -0.10 -0.04 7.13 6.89 1cfeA19 TRP 25 HH2 -0.28 0.09 0.01 -0.04 7.19 6.97 1cfeA19 ASP 26 H -0.31 0.83 0.45 -0.55 8.40 8.82 1cfeA19 ASP 26 HA -0.06 0.14 0.86 -0.75 4.63 4.81 1cfeA19 ASP 26 HB2 -0.09 0.14 0.16 -0.04 2.71 2.88 1cfeA19 ASP 26 HB3 -0.23 0.04 0.15 -0.04 2.70 2.61 1cfeA19 ALA 27 H -0.03 0.30 0.16 -0.55 8.40 8.28 1cfeA19 ALA 27 HA -0.08 0.09 0.48 -0.75 4.34 4.08 1cfeA19 ALA 27 HB3 0.06 0.05 0.10 -0.04 1.41 1.58 1cfeA19 ASN 28 H -0.09 0.05 -0.23 -0.55 8.53 7.71 1cfeA19 ASN 28 HA -0.05 0.14 0.50 -0.75 4.76 4.59 1cfeA19 ASN 28 HB2 -0.08 -0.01 0.01 -0.04 2.88 2.77 1cfeA19 ASN 28 HB3 -0.06 0.07 -0.01 -0.04 2.79 2.75 1cfeA19 ASN 28 HD21 -0.03 0.02 0.01 -0.04 7.03 6.99 1cfeA19 ASN 28 HD22 -0.02 0.05 -0.01 -0.04 7.74 7.72 1cfeA19 LEU 29 H -0.19 0.03 -0.29 -0.55 8.37 7.38 1cfeA19 LEU 29 HA -0.17 0.07 0.35 -0.75 4.35 3.85 1cfeA19 LEU 29 HB2 -0.39 0.11 -0.09 -0.04 1.64 1.23 1cfeA19 LEU 29 HB3 -0.34 0.14 -0.17 -0.04 1.64 1.23 1cfeA19 LEU 29 HG -0.16 -0.09 -0.11 -0.04 1.64 1.24 1cfeA19 LEU 29 HD13 -0.20 0.04 -0.45 -0.04 0.93 0.28 1cfeA19 LEU 29 HD23 -0.13 0.01 -0.25 -0.04 0.89 0.48 1cfeA19 ALA 30 H -0.45 0.54 -0.18 -0.55 8.40 7.76 1cfeA19 ALA 30 HA -0.37 0.02 0.03 -0.75 4.34 3.27 1cfeA19 ALA 30 HB3 -0.38 0.04 0.15 -0.04 1.41 1.18 1cfeA19 SER 31 H -0.09 0.54 -0.28 -0.55 8.46 8.08 1cfeA19 SER 31 HA 0.01 0.01 0.41 -0.75 4.49 4.16 1cfeA19 SER 31 HB2 0.00 -0.05 0.08 -0.04 3.95 3.95 1cfeA19 SER 31 HB3 -0.01 0.13 0.17 -0.04 3.93 4.17 1cfeA19 ARG 32 H -0.07 0.67 -0.11 -0.55 8.46 8.40 1cfeA19 ARG 32 HA 0.00 -0.00 0.36 -0.75 4.34 3.94 1cfeA19 ARG 32 HB2 -0.08 0.12 0.13 -0.04 1.90 2.03 1cfeA19 ARG 32 HB3 -0.08 0.02 -0.03 -0.04 1.80 1.67 1cfeA19 ARG 32 HG2 -0.07 0.01 -0.07 -0.04 1.67 1.50 1cfeA19 ARG 32 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 1cfeA19 ARG 32 HD2 -0.06 0.01 -0.07 -0.04 3.22 3.06 1cfeA19 ARG 32 HD3 -0.05 0.01 -0.05 -0.04 3.22 3.08 1cfeA19 ALA 33 H -0.08 0.78 -0.21 -0.55 8.40 8.34 1cfeA19 ALA 33 HA 0.04 -0.03 0.28 -0.75 4.34 3.88 1cfeA19 ALA 33 HB3 -0.08 0.04 -0.17 -0.04 1.41 1.17 1cfeA19 GLN 34 H 0.03 0.77 -0.19 -0.55 8.47 8.53 1cfeA19 GLN 34 HA 0.13 -0.18 0.50 -0.75 4.36 4.05 1cfeA19 GLN 34 HB2 0.09 0.13 0.24 -0.04 2.15 2.57 1cfeA19 GLN 34 HB3 0.06 0.09 0.16 -0.04 2.02 2.30 1cfeA19 GLN 34 HG2 0.10 0.03 0.05 -0.04 2.40 2.53 1cfeA19 GLN 34 HG3 0.08 -0.00 -0.07 -0.04 2.39 2.36 1cfeA19 GLN 34 HE21 0.14 0.00 0.07 -0.04 6.97 7.14 1cfeA19 GLN 34 HE22 0.22 0.52 0.19 -0.04 7.69 8.57 1cfeA19 ASN 35 H 0.06 0.74 -0.12 -0.55 8.53 8.66 1cfeA19 ASN 35 HA 0.04 -0.02 0.52 -0.75 4.76 4.54 1cfeA19 ASN 35 HB2 0.05 0.16 0.21 -0.04 2.88 3.26 1cfeA19 ASN 35 HB3 0.06 -0.05 -0.05 -0.04 2.79 2.71 1cfeA19 ASN 35 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.98 1cfeA19 ASN 35 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 1cfeA19 TYR 36 H 0.19 0.69 -0.19 -0.55 8.29 8.44 1cfeA19 TYR 36 HA 0.01 -0.00 0.28 -0.75 4.56 4.09 1cfeA19 TYR 36 HB2 0.06 0.13 0.09 -0.04 3.06 3.30 1cfeA19 TYR 36 HB3 0.13 0.03 0.13 -0.04 2.98 3.23 1cfeA19 TYR 36 HD2 0.19 0.03 -0.09 -0.04 7.15 7.23 1cfeA19 TYR 36 HE2 0.17 0.01 -0.06 -0.04 6.85 6.93 1cfeA19 ALA 37 H 0.24 0.70 -0.03 -0.55 8.40 8.76 1cfeA19 ALA 37 HA -0.16 -0.03 0.32 -0.75 4.34 3.72 1cfeA19 ALA 37 HB3 0.27 0.00 0.03 -0.04 1.41 1.67 1cfeA19 ASN 38 H 0.04 0.66 -0.22 -0.55 8.53 8.47 1cfeA19 ASN 38 HA -0.04 -0.03 0.41 -0.75 4.76 4.34 1cfeA19 ASN 38 HB2 0.02 0.16 0.28 -0.04 2.88 3.30 1cfeA19 ASN 38 HB3 -0.02 -0.04 0.02 -0.04 2.79 2.72 1cfeA19 ASN 38 HD21 0.07 0.37 0.08 -0.04 7.03 7.51 1cfeA19 ASN 38 HD22 0.08 -0.05 0.01 -0.04 7.74 7.75 1cfeA19 SER 39 H -0.07 0.81 0.04 -0.55 8.46 8.69 1cfeA19 SER 39 HA -0.10 0.01 0.44 -0.75 4.49 4.09 1cfeA19 SER 39 HB2 -0.18 0.05 0.10 -0.04 3.95 3.88 1cfeA19 SER 39 HB3 -0.12 -0.06 0.07 -0.04 3.93 3.78 1cfeA19 ARG 40 H -0.30 0.61 -0.28 -0.55 8.46 7.94 1cfeA19 ARG 40 HA -0.30 -0.02 0.69 -0.75 4.34 3.95 1cfeA19 ARG 40 HB2 -0.87 0.18 0.10 -0.04 1.90 1.27 1cfeA19 ARG 40 HB3 -0.75 -0.23 0.16 -0.04 1.80 0.94 1cfeA19 ARG 40 HG2 -0.63 0.16 0.02 -0.04 1.67 1.18 1cfeA19 ARG 40 HG3 -0.60 -0.06 -0.05 -0.04 1.67 0.92 1cfeA19 ARG 40 HD2 -0.19 -0.22 0.07 -0.04 3.22 2.84 1cfeA19 ARG 40 HD3 -0.27 0.01 0.07 -0.04 3.22 2.98 1cfeA19 ALA 41 H -0.23 0.48 -0.35 -0.55 8.40 7.76 1cfeA19 ALA 41 HA -0.24 -0.02 0.12 -0.75 4.34 3.44 1cfeA19 ALA 41 HB3 -0.15 0.03 0.13 -0.04 1.41 1.38 1cfeA19 GLY 42 H -0.15 0.25 -0.19 -0.55 8.43 7.79 1cfeA19 GLY 42 HA2 -0.12 0.03 0.41 -0.51 4.01 3.83 1cfeA19 GLY 42 HA3 -0.11 0.03 0.27 -0.51 4.01 3.69 1cfeA19 ASP 43 H -0.17 0.34 -0.52 -0.55 8.40 7.50 1cfeA19 ASP 43 HA -0.10 0.17 0.73 -0.75 4.63 4.68 1cfeA19 ASP 43 HB2 -0.10 0.05 -0.05 -0.04 2.71 2.57 1cfeA19 ASP 43 HB3 -0.15 -0.01 0.16 -0.04 2.70 2.66 1cfeA19 CYS 44 H -0.21 0.31 0.28 -0.55 8.50 8.33 1cfeA19 CYS 44 HA -0.18 -0.08 0.35 -0.75 4.58 3.93 1cfeA19 CYS 44 HB2 -0.05 0.12 -0.09 -0.04 2.97 2.91 1cfeA19 CYS 44 HB3 0.19 -0.04 0.15 -0.04 2.97 3.24 1cfeA19 ASN 45 H -0.03 0.06 -0.04 -0.55 8.53 7.97 1cfeA19 ASN 45 HA 0.05 0.21 0.43 -0.75 4.76 4.70 1cfeA19 ASN 45 HB2 0.04 0.08 0.06 -0.04 2.88 3.01 1cfeA19 ASN 45 HB3 -0.01 0.05 0.05 -0.04 2.79 2.83 1cfeA19 ASN 45 HD21 0.01 0.11 -0.03 -0.04 7.03 7.08 1cfeA19 ASN 45 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 1cfeA19 LEU 46 H 0.31 -0.01 -0.26 -0.55 8.37 7.86 1cfeA19 LEU 46 HA 0.34 -0.06 0.12 -0.75 4.35 4.00 1cfeA19 LEU 46 HB2 0.28 0.11 -0.40 -0.04 1.64 1.59 1cfeA19 LEU 46 HB3 0.16 0.10 0.06 -0.04 1.64 1.92 1cfeA19 LEU 46 HG -0.13 -0.08 -0.10 -0.04 1.64 1.29 1cfeA19 LEU 46 HD13 0.14 0.01 -0.12 -0.04 0.93 0.93 1cfeA19 LEU 46 HD23 -0.01 0.00 -0.12 -0.04 0.89 0.72 1cfeA19 ILE 47 H 0.16 -0.12 -0.44 -0.55 8.25 7.30 1cfeA19 ILE 47 HA 0.11 0.20 0.58 -0.75 4.18 4.31 1cfeA19 ILE 47 HB 0.08 -0.19 -0.00 -0.04 1.89 1.74 1cfeA19 ILE 47 HG12 0.06 0.08 -0.04 -0.04 1.49 1.55 1cfeA19 ILE 47 HG13 0.07 0.04 -0.15 -0.04 1.21 1.13 1cfeA19 ILE 47 HG23 0.05 0.05 -0.18 -0.04 0.93 0.80 1cfeA19 ILE 47 HD13 0.03 -0.01 -0.04 -0.04 0.88 0.83 1cfeA19 HIS 48 H 0.19 -0.10 -0.08 -0.55 8.41 7.88 1cfeA19 HIS 48 HA 0.29 -0.10 0.27 -0.75 4.63 4.34 1cfeA19 HIS 48 HB2 0.09 -0.07 -0.25 -0.04 3.26 3.00 1cfeA19 HIS 48 HB3 0.04 0.27 0.26 -0.04 3.20 3.72 1cfeA19 HIS 48 HD2 -0.11 -0.08 -0.11 -0.04 6.97 6.63 1cfeA19 HIS 48 HE1 -0.11 0.19 -0.52 -0.04 7.75 7.27 1cfeA19 SER 49 H -0.40 0.09 -0.01 -0.55 8.46 7.58 1cfeA19 SER 49 HA -0.11 0.19 0.42 -0.75 4.49 4.23 1cfeA19 SER 49 HB2 -0.04 0.04 0.15 -0.04 3.95 4.05 1cfeA19 SER 49 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.83 1cfeA19 GLY 50 H -0.25 0.39 -0.17 -0.55 8.43 7.86 1cfeA19 GLY 50 HA2 -0.04 0.01 0.21 -0.51 4.01 3.68 1cfeA19 GLY 50 HA3 -0.08 0.09 0.60 -0.51 4.01 4.11 1cfeA19 ALA 51 H -0.04 0.07 0.08 -0.55 8.40 7.97 1cfeA19 ALA 51 HA -0.00 0.23 0.70 -0.75 4.34 4.52 1cfeA19 ALA 51 HB3 -0.05 0.02 0.03 -0.04 1.41 1.37 1cfeA19 GLY 52 H -0.22 0.51 0.21 -0.55 8.43 8.38 1cfeA19 GLY 52 HA2 -0.20 -0.21 0.47 -0.51 4.01 3.57 1cfeA19 GLY 52 HA3 -0.12 0.09 0.36 -0.51 4.01 3.83 1cfeA19 GLU 53 H -0.22 0.24 -0.20 -0.55 8.60 7.88 1cfeA19 GLU 53 HA -0.01 0.23 0.59 -0.75 4.29 4.35 1cfeA19 GLU 53 HB2 -0.27 0.08 -0.49 -0.04 2.09 1.37 1cfeA19 GLU 53 HB3 -1.26 -0.01 -0.27 -0.04 1.99 0.41 1cfeA19 GLU 53 HG2 -0.30 -0.06 -0.13 -0.04 2.34 1.81 1cfeA19 GLU 53 HG3 -0.15 0.11 -0.22 -0.04 2.34 2.04 1cfeA19 ASN 54 H -0.30 0.40 0.14 -0.55 8.53 8.22 1cfeA19 ASN 54 HA -0.44 0.06 0.38 -0.75 4.76 4.00 1cfeA19 ASN 54 HB2 -1.62 0.03 0.01 -0.04 2.88 1.26 1cfeA19 ASN 54 HB3 -0.42 0.06 0.16 -0.04 2.79 2.54 1cfeA19 ASN 54 HD21 -2.94 -0.01 -0.10 -0.04 7.03 3.94 1cfeA19 ASN 54 HD22 -0.06 0.04 -0.14 -0.04 7.74 7.54 1cfeA19 LEU 55 H -0.37 0.17 0.11 -0.55 8.37 7.72 1cfeA19 LEU 55 HA -0.00 0.18 0.87 -0.75 4.35 4.64 1cfeA19 LEU 55 HB2 -0.14 0.04 -0.08 -0.04 1.64 1.42 1cfeA19 LEU 55 HB3 -0.33 0.07 0.01 -0.04 1.64 1.35 1cfeA19 LEU 55 HG -0.12 -0.00 -0.16 -0.04 1.64 1.32 1cfeA19 LEU 55 HD13 0.10 0.01 -0.21 -0.04 0.93 0.79 1cfeA19 LEU 55 HD23 0.02 -0.01 -0.13 -0.04 0.89 0.72 1cfeA19 ALA 56 H 0.04 0.69 0.37 -0.55 8.40 8.95 1cfeA19 ALA 56 HA 0.09 0.14 0.56 -0.75 4.34 4.37 1cfeA19 ALA 56 HB3 0.14 0.02 0.06 -0.04 1.41 1.59 1cfeA19 LYS 57 H -0.19 0.28 0.16 -0.55 8.42 8.10 1cfeA19 LYS 57 HA -0.06 0.06 0.73 -0.75 4.32 4.29 1cfeA19 LYS 57 HB2 0.27 -0.01 0.03 -0.04 1.87 2.11 1cfeA19 LYS 57 HB3 0.00 -0.02 0.01 -0.04 1.79 1.75 1cfeA19 LYS 57 HG2 -0.32 -0.02 0.06 -0.04 1.46 1.14 1cfeA19 LYS 57 HG3 -0.68 0.10 -0.14 -0.04 1.46 0.70 1cfeA19 LYS 57 HD2 -0.34 0.01 -0.01 -0.04 1.69 1.31 1cfeA19 LYS 57 HD3 0.11 0.01 -0.03 -0.04 1.68 1.73 1cfeA19 LYS 57 HE2 0.02 0.03 -0.01 -0.04 2.99 2.99 1cfeA19 LYS 57 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.87 1cfeA19 GLY 58 H 0.05 0.07 -0.28 -0.55 8.43 7.73 1cfeA19 GLY 58 HA2 -1.04 0.12 0.36 -0.51 4.01 2.94 1cfeA19 GLY 58 HA3 0.05 -0.21 0.38 -0.51 4.01 3.72 1cfeA19 GLY 59 H 0.21 0.01 -0.15 -0.55 8.43 7.94 1cfeA19 GLY 59 HA2 -0.23 0.11 0.40 -0.51 4.01 3.79 1cfeA19 GLY 59 HA3 -0.06 0.08 0.38 -0.51 4.01 3.90 1cfeA19 GLY 60 H 0.15 0.30 0.15 -0.55 8.43 8.48 1cfeA19 GLY 60 HA2 0.22 0.19 0.85 -0.51 4.01 4.75 1cfeA19 GLY 60 HA3 0.13 0.09 0.30 -0.51 4.01 4.03 1cfeA19 ASP 61 H 0.18 0.22 0.13 -0.55 8.40 8.37 1cfeA19 ASP 61 HA 0.02 0.07 0.28 -0.75 4.63 4.25 1cfeA19 ASP 61 HB2 -0.03 0.03 0.13 -0.04 2.71 2.80 1cfeA19 ASP 61 HB3 0.03 0.01 0.01 -0.04 2.70 2.70 1cfeA19 PHE 62 H 0.27 -0.06 -0.51 -0.55 8.34 7.49 1cfeA19 PHE 62 HA -0.03 0.06 0.16 -0.75 4.62 4.06 1cfeA19 PHE 62 HB2 0.09 -0.16 -0.04 -0.04 3.15 3.00 1cfeA19 PHE 62 HB3 0.16 -0.00 0.06 -0.04 3.06 3.24 1cfeA19 PHE 62 HD2 0.00 -0.03 -0.28 -0.04 7.28 6.93 1cfeA19 PHE 62 HE2 -0.07 -0.02 -0.11 -0.04 7.38 7.14 1cfeA19 PHE 62 HZ -0.13 0.02 -0.30 -0.04 7.32 6.87 1cfeA19 THR 63 H -0.54 0.10 0.24 -0.55 8.28 7.53 1cfeA19 THR 63 HA -0.17 0.23 0.62 -0.75 4.39 4.32 1cfeA19 THR 63 HB -0.21 -0.14 0.10 -0.04 4.32 4.03 1cfeA19 THR 63 HG23 -0.18 0.11 0.10 -0.04 1.22 1.21 1cfeA19 GLY 64 H -0.04 0.38 0.14 -0.55 8.43 8.36 1cfeA19 GLY 64 HA2 0.24 0.13 0.43 -0.51 4.01 4.30 1cfeA19 GLY 64 HA3 0.25 0.08 0.24 -0.51 4.01 4.07 1cfeA19 ARG 65 H -0.16 0.12 -0.23 -0.55 8.46 7.64 1cfeA19 ARG 65 HA -0.40 0.11 0.27 -0.75 4.34 3.56 1cfeA19 ARG 65 HB2 -0.17 -0.01 0.03 -0.04 1.90 1.70 1cfeA19 ARG 65 HB3 -0.24 -0.01 0.01 -0.04 1.80 1.52 1cfeA19 ARG 65 HG2 -0.26 -0.05 -0.06 -0.04 1.67 1.26 1cfeA19 ARG 65 HG3 -0.18 0.12 0.05 -0.04 1.67 1.62 1cfeA19 ARG 65 HD2 -0.15 0.00 -0.01 -0.04 3.22 3.02 1cfeA19 ARG 65 HD3 -0.19 0.00 -0.10 -0.04 3.22 2.88 1cfeA19 ALA 66 H -0.45 0.07 -0.40 -0.55 8.40 7.08 1cfeA19 ALA 66 HA -0.41 0.04 0.29 -0.75 4.34 3.51 1cfeA19 ALA 66 HB3 -1.09 0.06 0.05 -0.04 1.41 0.39 1cfeA19 ALA 67 H -0.35 0.36 -0.48 -0.55 8.40 7.39 1cfeA19 ALA 67 HA -0.17 0.03 0.39 -0.75 4.34 3.84 1cfeA19 ALA 67 HB3 -0.24 0.02 0.05 -0.04 1.41 1.20 1cfeA19 VAL 68 H -1.03 0.36 -0.07 -0.55 8.24 6.95 1cfeA19 VAL 68 HA -1.15 0.04 0.29 -0.75 4.13 2.56 1cfeA19 VAL 68 HB -0.53 0.04 0.08 -0.04 2.12 1.68 1cfeA19 VAL 68 HG13 -0.32 -0.00 -0.14 -0.04 0.97 0.47 1cfeA19 VAL 68 HG23 -0.98 0.04 0.01 -0.04 0.95 -0.02 1cfeA19 GLN 69 H -0.50 0.63 -0.19 -0.55 8.47 7.86 1cfeA19 GLN 69 HA -0.26 0.01 0.34 -0.75 4.36 3.70 1cfeA19 GLN 69 HB2 -0.31 0.05 0.03 -0.04 2.15 1.88 1cfeA19 GLN 69 HB3 -0.21 -0.02 -0.05 -0.04 2.02 1.71 1cfeA19 GLN 69 HG2 -0.29 -0.04 -0.02 -0.04 2.40 2.01 1cfeA19 GLN 69 HG3 -0.24 -0.09 -0.16 -0.04 2.39 1.87 1cfeA19 GLN 69 HE21 -0.18 -0.04 -0.04 -0.04 6.97 6.67 1cfeA19 GLN 69 HE22 -0.14 0.02 -0.04 -0.04 7.69 7.48 1cfeA19 LEU 70 H -0.42 0.46 -0.42 -0.55 8.37 7.45 1cfeA19 LEU 70 HA -0.05 0.02 0.45 -0.75 4.35 4.03 1cfeA19 LEU 70 HB2 -0.00 -0.01 0.10 -0.04 1.64 1.68 1cfeA19 LEU 70 HB3 -0.17 0.12 0.27 -0.04 1.64 1.83 1cfeA19 LEU 70 HG 0.12 -0.02 0.05 -0.04 1.64 1.74 1cfeA19 LEU 70 HD13 0.30 -0.01 -0.11 -0.04 0.93 1.08 1cfeA19 LEU 70 HD23 0.07 -0.02 0.06 -0.04 0.89 0.96 1cfeA19 TRP 71 H -0.47 0.59 -0.03 -0.55 7.97 7.51 1cfeA19 TRP 71 HA 0.14 -0.02 0.40 -0.75 4.62 4.40 1cfeA19 TRP 71 HB2 -0.05 0.18 0.11 -0.04 3.23 3.43 1cfeA19 TRP 71 HB3 0.11 -0.19 -0.10 -0.04 3.23 3.00 1cfeA19 TRP 71 HD1 -0.09 -0.08 -0.07 -0.04 7.22 6.94 1cfeA19 TRP 71 HE1 -0.11 0.03 -0.13 -0.04 10.20 9.95 1cfeA19 TRP 71 HE3 0.07 0.01 -0.11 -0.04 7.59 7.52 1cfeA19 TRP 71 HZ2 0.09 -0.05 -0.35 -0.04 7.44 7.08 1cfeA19 TRP 71 HZ3 0.55 -0.00 -0.13 -0.04 7.13 7.50 1cfeA19 TRP 71 HH2 0.33 -0.03 -0.10 -0.04 7.19 7.34 1cfeA19 VAL 72 H -0.07 0.74 -0.10 -0.55 8.24 8.26 1cfeA19 VAL 72 HA -0.35 -0.03 0.30 -0.75 4.13 3.29 1cfeA19 VAL 72 HB -0.27 0.05 0.06 -0.04 2.12 1.92 1cfeA19 VAL 72 HG13 -0.48 -0.01 0.01 -0.04 0.97 0.46 1cfeA19 VAL 72 HG23 -0.58 0.01 -0.06 -0.04 0.95 0.29 1cfeA19 SER 73 H 0.02 0.38 -0.85 -0.55 8.46 7.47 1cfeA19 SER 73 HA 0.01 -0.00 0.61 -0.75 4.49 4.35 1cfeA19 SER 73 HB2 0.09 0.09 0.11 -0.04 3.95 4.20 1cfeA19 SER 73 HB3 0.05 -0.11 0.11 -0.04 3.93 3.93 1cfeA19 GLU 74 H 0.15 0.64 -0.17 -0.55 8.60 8.67 1cfeA19 GLU 74 HA 0.15 0.02 0.41 -0.75 4.29 4.13 1cfeA19 GLU 74 HB2 0.31 0.06 0.12 -0.04 2.09 2.55 1cfeA19 GLU 74 HB3 0.26 -0.13 0.20 -0.04 1.99 2.27 1cfeA19 GLU 74 HG2 0.13 0.06 0.11 -0.04 2.34 2.59 1cfeA19 GLU 74 HG3 0.20 0.14 0.15 -0.04 2.34 2.79 1cfeA19 ARG 75 H 0.13 0.47 -0.79 -0.55 8.46 7.71 1cfeA19 ARG 75 HA 0.34 -0.00 0.36 -0.75 4.34 4.28 1cfeA19 ARG 75 HB2 0.04 0.06 0.13 -0.04 1.90 2.09 1cfeA19 ARG 75 HB3 0.06 0.05 0.09 -0.04 1.80 1.96 1cfeA19 ARG 75 HG2 0.10 -0.04 -0.28 -0.04 1.67 1.41 1cfeA19 ARG 75 HG3 0.18 0.00 0.03 -0.04 1.67 1.84 1cfeA19 ARG 75 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.14 1cfeA19 ARG 75 HD3 0.00 -0.00 -0.02 -0.04 3.22 3.15 1cfeA19 PRO 76 HA 0.08 0.10 0.23 -0.51 4.44 4.34 1cfeA19 PRO 76 HB2 0.05 0.00 0.02 -0.04 2.28 2.31 1cfeA19 PRO 76 HB3 0.05 0.02 0.09 -0.04 2.02 2.15 1cfeA19 PRO 76 HG2 0.08 -0.05 0.04 -0.04 2.03 2.05 1cfeA19 PRO 76 HG3 0.06 0.05 0.07 -0.04 2.03 2.17 1cfeA19 PRO 76 HD2 0.12 0.11 -0.14 -0.04 3.68 3.72 1cfeA19 PRO 76 HD3 0.08 0.15 0.14 -0.04 3.65 3.98 1cfeA19 SER 77 H 0.13 0.22 -0.25 -0.55 8.46 8.01 1cfeA19 SER 77 HA 0.07 0.09 0.66 -0.75 4.49 4.55 1cfeA19 SER 77 HB2 0.07 0.02 0.12 -0.04 3.95 4.12 1cfeA19 SER 77 HB3 0.06 -0.06 0.11 -0.04 3.93 4.00 1cfeA19 TYR 78 H 0.23 0.50 -0.49 -0.55 8.29 7.98 1cfeA19 TYR 78 HA -0.00 -0.03 0.25 -0.75 4.56 4.03 1cfeA19 TYR 78 HB2 0.03 0.06 0.16 -0.04 3.06 3.27 1cfeA19 TYR 78 HB3 0.00 0.06 0.21 -0.04 2.98 3.21 1cfeA19 TYR 78 HD2 -0.22 0.05 -0.10 -0.04 7.15 6.83 1cfeA19 TYR 78 HE2 -0.39 -0.01 -0.16 -0.04 6.85 6.25 1cfeA19 ASN 79 H -0.03 0.34 0.35 -0.55 8.53 8.64 1cfeA19 ASN 79 HA 0.06 0.03 0.44 -0.75 4.76 4.54 1cfeA19 ASN 79 HB2 0.03 -0.00 0.04 -0.04 2.88 2.91 1cfeA19 ASN 79 HB3 -0.00 0.23 0.24 -0.04 2.79 3.21 1cfeA19 ASN 79 HD21 -0.03 0.72 -0.03 -0.04 7.03 7.65 1cfeA19 ASN 79 HD22 -0.02 -0.14 -0.26 -0.04 7.74 7.27 1cfeA19 TYR 80 H 0.14 0.17 0.24 -0.55 8.29 8.29 1cfeA19 TYR 80 HA 0.10 0.15 0.76 -0.75 4.56 4.81 1cfeA19 TYR 80 HB2 -0.13 0.09 0.03 -0.04 3.06 3.01 1cfeA19 TYR 80 HB3 -0.03 0.01 0.11 -0.04 2.98 3.02 1cfeA19 TYR 80 HD2 -0.36 -0.06 -0.07 -0.04 7.15 6.62 1cfeA19 TYR 80 HE2 -0.06 -0.07 -0.00 -0.04 6.85 6.68 1cfeA19 ALA 81 H 0.11 0.03 0.13 -0.55 8.40 8.11 1cfeA19 ALA 81 HA 0.09 0.13 0.35 -0.75 4.34 4.15 1cfeA19 ALA 81 HB3 0.04 0.01 0.13 -0.04 1.41 1.55 1cfeA19 THR 82 H 0.01 0.03 -0.21 -0.55 8.28 7.55 1cfeA19 THR 82 HA -0.04 0.21 0.71 -0.75 4.39 4.52 1cfeA19 THR 82 HB -0.04 0.03 0.12 -0.04 4.32 4.39 1cfeA19 THR 82 HG23 -0.01 -0.01 -0.10 -0.04 1.22 1.06 1cfeA19 ASN 83 H -0.08 0.47 -0.86 -0.55 8.53 7.51 1cfeA19 ASN 83 HA -0.10 0.05 0.30 -0.75 4.76 4.25 1cfeA19 ASN 83 HB2 -0.23 0.05 -0.06 -0.04 2.88 2.61 1cfeA19 ASN 83 HB3 -0.19 0.00 -0.11 -0.04 2.79 2.45 1cfeA19 ASN 83 HD21 -0.36 -0.04 0.20 -0.04 7.03 6.78 1cfeA19 ASN 83 HD22 -0.37 0.33 0.08 -0.04 7.74 7.75 1cfeA19 GLN 84 H -0.05 0.18 -0.30 -0.55 8.47 7.76 1cfeA19 GLN 84 HA -0.32 0.02 0.44 -0.75 4.36 3.75 1cfeA19 GLN 84 HB2 -0.16 -0.08 0.10 -0.04 2.15 1.97 1cfeA19 GLN 84 HB3 -0.21 0.14 0.04 -0.04 2.02 1.96 1cfeA19 GLN 84 HG2 -0.09 0.04 -0.11 -0.04 2.40 2.20 1cfeA19 GLN 84 HG3 -0.08 -0.01 -0.17 -0.04 2.39 2.08 1cfeA19 GLN 84 HE21 -0.11 0.56 -0.01 -0.04 6.97 7.38 1cfeA19 GLN 84 HE22 -0.10 -0.11 -0.04 -0.04 7.69 7.40 1cfeA19 CYS 85 H -0.16 0.08 0.13 -0.55 8.50 8.00 1cfeA19 CYS 85 HA -0.11 -0.00 0.64 -0.75 4.58 4.35 1cfeA19 CYS 85 HB2 -0.06 -0.08 0.13 -0.04 2.97 2.92 1cfeA19 CYS 85 HB3 -0.01 0.11 0.05 -0.04 2.97 3.08 1cfeA19 VAL 86 H -0.01 0.65 0.47 -0.55 8.24 8.81 1cfeA19 VAL 86 HA -0.01 0.05 0.42 -0.75 4.13 3.84 1cfeA19 VAL 86 HB 0.03 -0.02 0.28 -0.04 2.12 2.36 1cfeA19 VAL 86 HG13 0.02 -0.01 -0.18 -0.04 0.97 0.75 1cfeA19 VAL 86 HG23 0.01 0.01 0.11 -0.04 0.95 1.04 1cfeA19 GLY 87 H -0.00 0.13 0.09 -0.55 8.43 8.10 1cfeA19 GLY 87 HA2 0.00 0.10 0.51 -0.51 4.01 4.11 1cfeA19 GLY 87 HA3 -0.00 0.00 0.38 -0.51 4.01 3.88 1cfeA19 GLY 88 H 0.02 0.62 -0.43 -0.55 8.43 8.10 1cfeA19 GLY 88 HA2 0.02 0.11 0.69 -0.51 4.01 4.32 1cfeA19 GLY 88 HA3 0.04 -0.04 0.34 -0.51 4.01 3.83 1cfeA19 LYS 89 H 0.04 0.21 0.11 -0.55 8.42 8.23 1cfeA19 LYS 89 HA 0.02 0.19 0.36 -0.75 4.32 4.13 1cfeA19 LYS 89 HB2 0.03 0.02 0.01 -0.04 1.87 1.89 1cfeA19 LYS 89 HB3 0.02 -0.14 0.20 -0.04 1.79 1.82 1cfeA19 LYS 89 HG2 0.02 -0.03 0.03 -0.04 1.46 1.43 1cfeA19 LYS 89 HG3 0.02 0.19 0.16 -0.04 1.46 1.79 1cfeA19 LYS 89 HD2 0.02 0.14 -0.25 -0.04 1.69 1.56 1cfeA19 LYS 89 HD3 0.03 -0.18 -0.49 -0.04 1.68 1.00 1cfeA19 LYS 89 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 1cfeA19 LYS 89 HE3 0.02 -0.01 -0.07 -0.04 2.99 2.89 1cfeA19 LYS 90 H 0.01 0.15 0.13 -0.55 8.42 8.15 1cfeA19 LYS 90 HA 0.01 0.07 0.25 -0.75 4.32 3.89 1cfeA19 LYS 90 HB2 -0.03 0.02 0.21 -0.04 1.87 2.03 1cfeA19 LYS 90 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.76 1cfeA19 LYS 90 HG2 -0.01 0.05 0.04 -0.04 1.46 1.50 1cfeA19 LYS 90 HG3 -0.00 -0.02 0.11 -0.04 1.46 1.51 1cfeA19 LYS 90 HD2 -0.01 0.03 0.04 -0.04 1.69 1.71 1cfeA19 LYS 90 HD3 -0.02 0.00 0.06 -0.04 1.68 1.69 1cfeA19 LYS 90 HE2 -0.03 -0.04 0.03 -0.04 2.99 2.90 1cfeA19 LYS 90 HE3 -0.01 0.02 0.02 -0.04 2.99 2.98 1cfeA19 CYS 91 H 0.05 0.22 0.17 -0.55 8.50 8.40 1cfeA19 CYS 91 HA 0.14 0.16 0.70 -0.75 4.58 4.83 1cfeA19 CYS 91 HB2 0.40 0.04 0.17 -0.04 2.97 3.54 1cfeA19 CYS 91 HB3 0.17 0.14 0.14 -0.04 2.97 3.38 1cfeA19 ARG 92 H -0.06 0.40 -0.61 -0.55 8.46 7.63 1cfeA19 ARG 92 HA 0.05 0.08 0.04 -0.75 4.34 3.75 1cfeA19 ARG 92 HB2 -0.10 -0.03 0.03 -0.04 1.90 1.76 1cfeA19 ARG 92 HB3 -0.33 0.05 0.04 -0.04 1.80 1.52 1cfeA19 ARG 92 HG2 -0.06 0.04 0.02 -0.04 1.67 1.63 1cfeA19 ARG 92 HG3 -0.07 0.04 -0.03 -0.04 1.67 1.57 1cfeA19 ARG 92 HD2 0.03 -0.04 0.09 -0.04 3.22 3.26 1cfeA19 ARG 92 HD3 0.01 -0.07 0.00 -0.04 3.22 3.12 1cfeA19 HIS 93 H -0.04 0.09 -0.20 -0.55 8.41 7.72 1cfeA19 HIS 93 HA -0.19 0.14 0.48 -0.75 4.63 4.31 1cfeA19 HIS 93 HB2 0.11 0.02 0.12 -0.04 3.26 3.47 1cfeA19 HIS 93 HB3 -0.46 0.04 0.02 -0.04 3.20 2.76 1cfeA19 HIS 93 HD2 -0.26 0.05 -0.04 -0.04 6.97 6.67 1cfeA19 HIS 93 HE1 0.02 0.04 0.03 -0.04 7.75 7.80 1cfeA19 TYR 94 H 0.34 0.07 -0.21 -0.55 8.29 7.95 1cfeA19 TYR 94 HA 0.12 0.04 0.22 -0.75 4.56 4.19 1cfeA19 TYR 94 HB2 0.01 0.05 -0.12 -0.04 3.06 2.96 1cfeA19 TYR 94 HB3 0.05 0.07 -0.00 -0.04 2.98 3.06 1cfeA19 TYR 94 HD2 -0.25 -0.08 -0.21 -0.04 7.15 6.58 1cfeA19 TYR 94 HE2 -0.30 0.04 -0.11 -0.04 6.85 6.44 1cfeA19 THR 95 H 0.36 0.51 -0.25 -0.55 8.28 8.35 1cfeA19 THR 95 HA 0.49 0.05 0.35 -0.75 4.39 4.53 1cfeA19 THR 95 HB 0.52 -0.06 -0.01 -0.04 4.32 4.73 1cfeA19 THR 95 HG23 0.19 -0.00 -0.00 -0.04 1.22 1.36 1cfeA19 GLN 96 H 0.15 0.35 -0.39 -0.55 8.47 8.03 1cfeA19 GLN 96 HA -0.06 -0.09 0.37 -0.75 4.36 3.82 1cfeA19 GLN 96 HB2 -0.20 0.11 0.14 -0.04 2.15 2.16 1cfeA19 GLN 96 HB3 -0.60 0.02 -0.16 -0.04 2.02 1.24 1cfeA19 GLN 96 HG2 -0.58 -0.12 -0.29 -0.04 2.40 1.36 1cfeA19 GLN 96 HG3 -0.48 0.11 -0.19 -0.04 2.39 1.78 1cfeA19 GLN 96 HE21 -0.79 0.14 0.10 -0.04 6.97 6.38 1cfeA19 GLN 96 HE22 -0.83 0.02 -0.03 -0.04 7.69 6.81 1cfeA19 VAL 97 H 0.23 0.46 -0.11 -0.55 8.24 8.27 1cfeA19 VAL 97 HA 0.58 -0.02 0.29 -0.75 4.13 4.22 1cfeA19 VAL 97 HB 0.32 0.07 0.09 -0.04 2.12 2.56 1cfeA19 VAL 97 HG13 -0.26 -0.01 -0.16 -0.04 0.97 0.49 1cfeA19 VAL 97 HG23 0.43 -0.00 -0.10 -0.04 0.95 1.23 1cfeA19 VAL 98 H 0.40 0.54 -0.29 -0.55 8.24 8.34 1cfeA19 VAL 98 HA 0.30 0.10 0.33 -0.75 4.13 4.10 1cfeA19 VAL 98 HB 0.41 0.03 -0.07 -0.04 2.12 2.45 1cfeA19 VAL 98 HG13 0.34 -0.00 -0.20 -0.04 0.97 1.06 1cfeA19 VAL 98 HG23 0.24 -0.03 -0.22 -0.04 0.95 0.91 1cfeA19 TRP 99 H 0.45 0.33 -0.71 -0.55 7.97 7.49 1cfeA19 TRP 99 HA 0.16 -0.01 0.20 -0.75 4.62 4.22 1cfeA19 TRP 99 HB2 0.02 0.06 0.27 -0.04 3.23 3.54 1cfeA19 TRP 99 HB3 0.05 0.03 0.18 -0.04 3.23 3.44 1cfeA19 TRP 99 HD1 0.09 -0.13 -0.17 -0.04 7.22 6.97 1cfeA19 TRP 99 HE1 0.15 0.06 -0.09 -0.04 10.20 10.28 1cfeA19 TRP 99 HE3 0.04 0.24 -0.33 -0.04 7.59 7.50 1cfeA19 TRP 99 HZ2 0.11 0.12 -0.27 -0.04 7.44 7.36 1cfeA19 TRP 99 HZ3 -0.00 0.06 -0.05 -0.04 7.13 7.09 1cfeA19 TRP 99 HH2 -0.00 0.25 -0.15 -0.04 7.19 7.25 1cfeA19 ARG 100 H -0.03 0.69 0.37 -0.55 8.46 8.93 1cfeA19 ARG 100 HA 0.12 0.11 0.43 -0.75 4.34 4.24 1cfeA19 ARG 100 HB2 0.02 0.03 0.20 -0.04 1.90 2.11 1cfeA19 ARG 100 HB3 -0.13 -0.05 0.12 -0.04 1.80 1.70 1cfeA19 ARG 100 HG2 0.04 0.00 -0.31 -0.04 1.67 1.36 1cfeA19 ARG 100 HG3 0.06 -0.04 0.03 -0.04 1.67 1.68 1cfeA19 ARG 100 HD2 -0.04 -0.04 -0.03 -0.04 3.22 3.08 1cfeA19 ARG 100 HD3 0.02 -0.04 -0.03 -0.04 3.22 3.14 1cfeA19 ASN 101 H -0.03 0.12 -0.11 -0.55 8.53 7.97 1cfeA19 ASN 101 HA 0.15 -0.01 0.14 -0.75 4.76 4.29 1cfeA19 ASN 101 HB2 0.25 -0.03 0.09 -0.04 2.88 3.15 1cfeA19 ASN 101 HB3 0.55 0.05 -0.12 -0.04 2.79 3.23 1cfeA19 ASN 101 HD21 0.17 0.05 0.16 -0.04 7.03 7.37 1cfeA19 ASN 101 HD22 0.14 -0.06 0.06 -0.04 7.74 7.84 1cfeA19 SER 102 H 0.52 0.26 -0.55 -0.55 8.46 8.14 1cfeA19 SER 102 HA 0.20 0.01 0.29 -0.75 4.49 4.22 1cfeA19 SER 102 HB2 0.38 0.22 0.13 -0.04 3.95 4.64 1cfeA19 SER 102 HB3 0.30 -0.10 0.00 -0.04 3.93 4.09 1cfeA19 VAL 103 H 0.13 0.18 0.47 -0.55 8.24 8.47 1cfeA19 VAL 103 HA 0.13 0.34 0.92 -0.75 4.13 4.77 1cfeA19 VAL 103 HB 0.08 -0.13 0.17 -0.04 2.12 2.20 1cfeA19 VAL 103 HG13 0.11 0.10 -0.08 -0.04 0.97 1.06 1cfeA19 VAL 103 HG23 0.07 -0.03 0.08 -0.04 0.95 1.03 1cfeA19 ARG 104 H 0.07 0.44 0.28 -0.55 8.46 8.71 1cfeA19 ARG 104 HA -0.01 0.07 0.89 -0.75 4.34 4.54 1cfeA19 ARG 104 HB2 -0.02 0.04 0.26 -0.04 1.90 2.13 1cfeA19 ARG 104 HB3 -0.09 -0.14 0.07 -0.04 1.80 1.60 1cfeA19 ARG 104 HG2 -0.03 -0.11 0.01 -0.04 1.67 1.50 1cfeA19 ARG 104 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.62 1cfeA19 ARG 104 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.12 1cfeA19 ARG 104 HD3 0.04 0.02 0.00 -0.04 3.22 3.24 1cfeA19 LEU 105 H -0.15 0.28 0.41 -0.55 8.37 8.36 1cfeA19 LEU 105 HA -0.40 0.31 0.60 -0.75 4.35 4.10 1cfeA19 LEU 105 HB2 -0.20 0.24 -0.14 -0.04 1.64 1.50 1cfeA19 LEU 105 HB3 -0.13 -0.01 -0.07 -0.04 1.64 1.39 1cfeA19 LEU 105 HG -0.71 0.09 -0.13 -0.04 1.64 0.85 1cfeA19 LEU 105 HD13 -0.21 -0.06 -0.24 -0.04 0.93 0.38 1cfeA19 LEU 105 HD23 -1.01 0.01 -0.11 -0.04 0.89 -0.26 1cfeA19 GLY 106 H -0.65 0.42 0.09 -0.55 8.43 7.74 1cfeA19 GLY 106 HA2 -2.44 -0.01 0.59 -0.51 4.01 1.64 1cfeA19 GLY 106 HA3 -0.96 -0.04 0.23 -0.51 4.01 2.72 1cfeA19 CYS 107 H -1.13 0.11 0.18 -0.55 8.50 7.11 1cfeA19 CYS 107 HA -0.27 0.13 0.88 -0.75 4.58 4.57 1cfeA19 CYS 107 HB2 -0.01 -0.02 0.02 -0.04 2.97 2.92 1cfeA19 CYS 107 HB3 -0.35 0.20 0.17 -0.04 2.97 2.96 1cfeA19 GLY 108 H 0.03 0.76 0.38 -0.55 8.43 9.04 1cfeA19 GLY 108 HA2 0.12 0.15 0.71 -0.51 4.01 4.48 1cfeA19 GLY 108 HA3 0.14 -0.01 -0.12 -0.51 4.01 3.51 1cfeA19 ARG 109 H 0.22 0.16 0.05 -0.55 8.46 8.34 1cfeA19 ARG 109 HA 0.38 0.27 0.71 -0.75 4.34 4.95 1cfeA19 ARG 109 HB2 0.21 0.11 -0.21 -0.04 1.90 1.97 1cfeA19 ARG 109 HB3 0.19 -0.04 0.01 -0.04 1.80 1.92 1cfeA19 ARG 109 HG2 0.10 -0.03 -0.16 -0.04 1.67 1.54 1cfeA19 ARG 109 HG3 0.35 0.05 -0.11 -0.04 1.67 1.92 1cfeA19 ARG 109 HD2 0.10 -0.04 -0.05 -0.04 3.22 3.19 1cfeA19 ARG 109 HD3 -0.01 -0.02 -0.01 -0.04 3.22 3.14 1cfeA19 ALA 110 H 0.44 0.74 0.31 -0.55 8.40 9.34 1cfeA19 ALA 110 HA 0.28 0.12 0.67 -0.75 4.34 4.67 1cfeA19 ALA 110 HB3 0.04 0.02 -0.16 -0.04 1.41 1.27 1cfeA19 ARG 111 H -0.55 0.16 0.13 -0.55 8.46 7.66 1cfeA19 ARG 111 HA -0.66 0.03 0.64 -0.75 4.34 3.60 1cfeA19 ARG 111 HB2 -2.72 -0.05 -0.02 -0.04 1.90 -0.93 1cfeA19 ARG 111 HB3 -0.83 -0.02 0.09 -0.04 1.80 1.00 1cfeA19 ARG 111 HG2 -0.42 0.15 -0.27 -0.04 1.67 1.09 1cfeA19 ARG 111 HG3 -0.65 0.06 -0.26 -0.04 1.67 0.78 1cfeA19 ARG 111 HD2 -0.54 -0.05 -0.03 -0.04 3.22 2.55 1cfeA19 ARG 111 HD3 -0.39 -0.06 -0.03 -0.04 3.22 2.69 1cfeA19 CYS 112 H -0.15 0.58 0.22 -0.55 8.50 8.60 1cfeA19 CYS 112 HA -0.17 0.38 0.71 -0.75 4.58 4.74 1cfeA19 CYS 112 HB2 -0.13 -0.18 -0.01 -0.04 2.97 2.61 1cfeA19 CYS 112 HB3 -0.14 0.01 0.05 -0.04 2.97 2.85 1cfeA19 ASN 113 H -0.16 0.44 0.19 -0.55 8.53 8.45 1cfeA19 ASN 113 HA -0.14 0.08 0.43 -0.75 4.76 4.37 1cfeA19 ASN 113 HB2 -0.13 0.02 0.03 -0.04 2.88 2.75 1cfeA19 ASN 113 HB3 -0.11 -0.02 0.09 -0.04 2.79 2.71 1cfeA19 ASN 113 HD21 -0.09 -0.04 0.05 -0.04 7.03 6.91 1cfeA19 ASN 113 HD22 -0.09 -0.03 0.06 -0.04 7.74 7.63 1cfeA19 ASN 114 H -0.23 0.10 -0.24 -0.55 8.53 7.62 1cfeA19 ASN 114 HA -0.27 0.11 0.47 -0.75 4.76 4.32 1cfeA19 ASN 114 HB2 -0.69 0.02 0.11 -0.04 2.88 2.28 1cfeA19 ASN 114 HB3 -0.38 0.06 0.08 -0.04 2.79 2.50 1cfeA19 ASN 114 HD21 -0.30 0.11 0.01 -0.04 7.03 6.81 1cfeA19 ASN 114 HD22 -0.19 -0.01 -0.02 -0.04 7.74 7.47 1cfeA19 GLY 115 H -0.20 0.46 -0.79 -0.55 8.43 7.35 1cfeA19 GLY 115 HA2 -0.10 0.06 0.22 -0.51 4.01 3.68 1cfeA19 GLY 115 HA3 -0.04 0.11 0.42 -0.51 4.01 3.99 1cfeA19 TRP 116 H -0.18 0.10 -0.46 -0.55 7.97 6.89 1cfeA19 TRP 116 HA 0.09 0.11 0.37 -0.75 4.62 4.43 1cfeA19 TRP 116 HB2 0.03 -0.03 -0.08 -0.04 3.23 3.11 1cfeA19 TRP 116 HB3 0.02 -0.12 -0.26 -0.04 3.23 2.83 1cfeA19 TRP 116 HD1 0.05 0.10 -0.11 -0.04 7.22 7.21 1cfeA19 TRP 116 HE1 0.03 -0.00 -0.03 -0.04 10.20 10.16 1cfeA19 TRP 116 HE3 0.03 -0.09 -0.09 -0.04 7.59 7.41 1cfeA19 TRP 116 HZ2 0.02 -0.01 -0.01 -0.04 7.44 7.40 1cfeA19 TRP 116 HZ3 0.03 0.02 -0.03 -0.04 7.13 7.11 1cfeA19 TRP 116 HH2 0.02 0.00 -0.02 -0.04 7.19 7.16 1cfeA19 TRP 117 H 0.49 0.00 0.16 -0.55 7.97 8.07 1cfeA19 TRP 117 HA 0.18 0.10 0.58 -0.75 4.62 4.72 1cfeA19 TRP 117 HB2 0.21 -0.13 0.13 -0.04 3.23 3.40 1cfeA19 TRP 117 HB3 0.20 0.09 -0.12 -0.04 3.23 3.35 1cfeA19 TRP 117 HD1 0.15 -0.06 0.01 -0.04 7.22 7.28 1cfeA19 TRP 117 HE1 0.08 0.01 -0.02 -0.04 10.20 10.23 1cfeA19 TRP 117 HE3 0.14 0.04 -0.43 -0.04 7.59 7.30 1cfeA19 TRP 117 HZ2 0.06 0.01 -0.03 -0.04 7.44 7.43 1cfeA19 TRP 117 HZ3 0.09 0.21 -0.25 -0.04 7.13 7.14 1cfeA19 TRP 117 HH2 0.05 0.01 -0.02 -0.04 7.19 7.19 1cfeA19 PHE 118 H 0.36 0.67 0.42 -0.55 8.34 9.24 1cfeA19 PHE 118 HA 0.14 0.10 0.62 -0.75 4.62 4.72 1cfeA19 PHE 118 HB2 0.09 0.01 0.10 -0.04 3.15 3.30 1cfeA19 PHE 118 HB3 0.11 0.02 0.15 -0.04 3.06 3.30 1cfeA19 PHE 118 HD2 0.14 -0.04 -0.20 -0.04 7.28 7.14 1cfeA19 PHE 118 HE2 0.20 -0.08 -0.15 -0.04 7.38 7.30 1cfeA19 PHE 118 HZ 0.18 -0.10 -0.10 -0.04 7.32 7.26 1cfeA19 ILE 119 H 0.00 0.62 0.24 -0.55 8.25 8.56 1cfeA19 ILE 119 HA 0.33 0.15 0.77 -0.75 4.18 4.68 1cfeA19 ILE 119 HB 0.26 -0.03 0.09 -0.04 1.89 2.17 1cfeA19 ILE 119 HG12 0.36 -0.09 -0.07 -0.04 1.49 1.64 1cfeA19 ILE 119 HG13 0.32 0.12 0.13 -0.04 1.21 1.74 1cfeA19 ILE 119 HG23 0.42 0.03 -0.11 -0.04 0.93 1.23 1cfeA19 ILE 119 HD13 0.41 -0.01 -0.49 -0.04 0.88 0.74 1cfeA19 SER 120 H 0.32 0.16 0.01 -0.55 8.46 8.41 1cfeA19 SER 120 HA 0.11 0.15 0.74 -0.75 4.49 4.74 1cfeA19 SER 120 HB2 0.13 0.01 -0.05 -0.04 3.95 4.00 1cfeA19 SER 120 HB3 0.44 0.01 0.01 -0.04 3.93 4.35 1cfeA19 CYS 121 H 0.05 0.29 0.06 -0.55 8.50 8.35 1cfeA19 CYS 121 HA -0.13 0.04 0.40 -0.75 4.58 4.13 1cfeA19 CYS 121 HB2 -0.06 0.04 -0.02 -0.04 2.97 2.90 1cfeA19 CYS 121 HB3 0.44 0.06 0.03 -0.04 2.97 3.45 1cfeA19 ASN 122 H -0.28 0.53 0.25 -0.55 8.53 8.48 1cfeA19 ASN 122 HA -0.06 0.29 0.74 -0.75 4.76 4.98 1cfeA19 ASN 122 HB2 -0.14 -0.12 -0.02 -0.04 2.88 2.56 1cfeA19 ASN 122 HB3 -0.19 -0.06 0.03 -0.04 2.79 2.53 1cfeA19 ASN 122 HD21 -0.11 -0.12 -0.10 -0.04 7.03 6.65 1cfeA19 ASN 122 HD22 -0.08 -0.00 -0.06 -0.04 7.74 7.55 1cfeA19 TYR 123 H 0.05 0.62 0.33 -0.55 8.29 8.74 1cfeA19 TYR 123 HA -0.10 0.22 0.79 -0.75 4.56 4.72 1cfeA19 TYR 123 HB2 -0.15 -0.24 0.03 -0.04 3.06 2.65 1cfeA19 TYR 123 HB3 -0.06 0.18 -0.03 -0.04 2.98 3.03 1cfeA19 TYR 123 HD2 -0.02 0.11 -0.21 -0.04 7.15 6.98 1cfeA19 TYR 123 HE2 0.15 0.09 -0.14 -0.04 6.85 6.90 1cfeA19 ASP 124 H 0.03 0.49 0.12 -0.55 8.40 8.49 1cfeA19 ASP 124 HA -0.04 -0.01 0.55 -0.75 4.63 4.38 1cfeA19 ASP 124 HB2 -0.07 0.01 -0.19 -0.04 2.71 2.42 1cfeA19 ASP 124 HB3 -0.05 -0.08 0.01 -0.04 2.70 2.54 1cfeA19 PRO 125 HA -0.07 -0.00 0.36 -0.51 4.44 4.22 1cfeA19 PRO 125 HB2 0.01 0.10 -0.02 -0.04 2.28 2.33 1cfeA19 PRO 125 HB3 0.00 -0.01 0.12 -0.04 2.02 2.09 1cfeA19 PRO 125 HG2 0.17 0.04 -0.19 -0.04 2.03 2.01 1cfeA19 PRO 125 HG3 0.11 0.04 0.07 -0.04 2.03 2.21 1cfeA19 PRO 125 HD2 0.11 0.26 0.72 -0.04 3.68 4.73 1cfeA19 PRO 125 HD3 0.05 0.01 0.16 -0.04 3.65 3.84 1cfeA19 VAL 126 H -0.25 0.05 0.09 -0.55 8.24 7.59 1cfeA19 VAL 126 HA -0.19 0.14 0.34 -0.75 4.13 3.67 1cfeA19 VAL 126 HB -0.30 -0.09 0.00 -0.04 2.12 1.69 1cfeA19 VAL 126 HG13 -0.26 0.04 0.02 -0.04 0.97 0.72 1cfeA19 VAL 126 HG23 -0.92 -0.01 -0.01 -0.04 0.95 -0.02 1cfeA19 GLY 127 H -0.45 0.07 0.22 -0.55 8.43 7.73 1cfeA19 GLY 127 HA2 -1.58 0.17 0.76 -0.51 4.01 2.85 1cfeA19 GLY 127 HA3 -1.71 0.18 0.32 -0.51 4.01 2.28 1cfeA19 ASN 128 H -3.38 0.22 0.06 -0.55 8.53 4.88 1cfeA19 ASN 128 HA -0.40 0.07 0.26 -0.75 4.76 3.93 1cfeA19 ASN 128 HB2 -0.28 0.10 0.29 -0.04 2.88 2.95 1cfeA19 ASN 128 HB3 -0.12 -0.01 0.24 -0.04 2.79 2.86 1cfeA19 ASN 128 HD21 -0.15 0.02 0.01 -0.04 7.03 6.87 1cfeA19 ASN 128 HD22 -0.08 0.37 0.06 -0.04 7.74 8.04 1cfeA19 TRP 129 H -0.35 -0.02 -0.37 -0.55 7.97 6.68 1cfeA19 TRP 129 HA -0.08 0.12 0.44 -0.75 4.62 4.35 1cfeA19 TRP 129 HB2 -0.11 -0.07 -0.12 -0.04 3.23 2.89 1cfeA19 TRP 129 HB3 -0.21 0.05 -0.30 -0.04 3.23 2.72 1cfeA19 TRP 129 HD1 0.15 0.04 -0.11 -0.04 7.22 7.26 1cfeA19 TRP 129 HE1 0.08 -0.02 -0.06 -0.04 10.20 10.16 1cfeA19 TRP 129 HE3 -0.01 0.00 0.03 -0.04 7.59 7.57 1cfeA19 TRP 129 HZ2 0.03 0.00 -0.03 -0.04 7.44 7.40 1cfeA19 TRP 129 HZ3 0.00 -0.01 -0.00 -0.04 7.13 7.08 1cfeA19 TRP 129 HH2 0.01 -0.01 -0.02 -0.04 7.19 7.13 1cfeA19 ILE 130 H -0.77 0.07 0.09 -0.55 8.25 7.09 1cfeA19 ILE 130 HA -0.25 0.18 0.71 -0.75 4.18 4.07 1cfeA19 ILE 130 HB -0.44 -0.02 0.10 -0.04 1.89 1.49 1cfeA19 ILE 130 HG12 -0.22 -0.07 0.12 -0.04 1.49 1.28 1cfeA19 ILE 130 HG13 -0.15 0.06 0.03 -0.04 1.21 1.11 1cfeA19 ILE 130 HG23 -0.86 -0.00 -0.09 -0.04 0.93 -0.07 1cfeA19 ILE 130 HD13 -0.14 0.00 0.01 -0.04 0.88 0.72 1cfeA19 GLY 131 H -0.28 0.14 0.14 -0.55 8.43 7.88 1cfeA19 GLY 131 HA2 -0.16 0.02 0.31 -0.51 4.01 3.66 1cfeA19 GLY 131 HA3 -0.28 0.01 0.21 -0.51 4.01 3.45 1cfeA19 GLN 132 H -0.05 0.27 -0.28 -0.55 8.47 7.87 1cfeA19 GLN 132 HA 0.02 0.09 0.44 -0.75 4.36 4.16 1cfeA19 GLN 132 HB2 0.65 -0.01 -0.22 -0.04 2.15 2.52 1cfeA19 GLN 132 HB3 0.28 -0.03 0.06 -0.04 2.02 2.29 1cfeA19 GLN 132 HG2 0.27 0.01 0.06 -0.04 2.40 2.71 1cfeA19 GLN 132 HG3 0.38 0.08 -0.44 -0.04 2.39 2.37 1cfeA19 GLN 132 HE21 0.64 -0.03 -0.05 -0.04 6.97 7.49 1cfeA19 GLN 132 HE22 0.34 0.00 -0.09 -0.04 7.69 7.90 1cfeA19 ARG 133 H -0.30 0.24 0.14 -0.55 8.46 7.98 1cfeA19 ARG 133 HA -0.50 0.20 0.78 -0.75 4.34 4.07 1cfeA19 ARG 133 HB2 -0.29 -0.04 -0.01 -0.04 1.90 1.51 1cfeA19 ARG 133 HB3 -0.38 0.13 0.05 -0.04 1.80 1.55 1cfeA19 ARG 133 HG2 -0.22 0.06 -0.04 -0.04 1.67 1.44 1cfeA19 ARG 133 HG3 -0.17 -0.12 -0.44 -0.04 1.67 0.90 1cfeA19 ARG 133 HD2 -0.14 -0.03 -0.06 -0.04 3.22 2.96 1cfeA19 ARG 133 HD3 -0.15 -0.04 -0.06 -0.04 3.22 2.94 1cfeA19 PRO 134 HA -1.23 0.04 0.58 -0.51 4.44 3.32 1cfeA19 PRO 134 HB2 0.15 0.10 -0.03 -0.04 2.28 2.46 1cfeA19 PRO 134 HB3 0.03 -0.04 0.07 -0.04 2.02 2.04 1cfeA19 PRO 134 HG2 -0.72 0.10 0.11 -0.04 2.03 1.48 1cfeA19 PRO 134 HG3 -0.25 -0.00 0.08 -0.04 2.03 1.82 1cfeA19 PRO 134 HD2 -0.52 0.18 0.24 -0.04 3.68 3.54 1cfeA19 PRO 134 HD3 -0.60 0.11 0.14 -0.04 3.65 3.27 1cfeA19 TYR 135 H -0.51 0.32 -0.08 -0.55 8.29 7.47 1cfeA19 TYR 135 HA -0.11 0.16 0.38 -0.75 4.56 4.23 1cfeA19 TYR 135 HB2 0.11 0.10 0.03 -0.04 3.06 3.25 1cfeA19 TYR 135 HB3 0.06 0.18 -0.19 -0.04 2.98 2.98 1cfeA19 TYR 135 HD2 -0.23 0.03 -0.18 -0.04 7.15 6.73 1cfeA19 TYR 135 HE2 -0.38 -0.06 -0.12 -0.04 6.85 6.24