============================================================================= 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 -1.284 2.803 2.895 -99.200 -91.000 HIS 11 0.900 -4.864 -2.497 -0.202 -99.200 -91.000 TRP 25 1.040 -0.659 -2.683 9.089 -99.200 -91.000 TRP6 25 1.020 -1.021 -1.608 6.981 -99.200 -91.000 TYR 36 0.840 11.758 -2.182 -1.302 -99.200 -91.000 HIS 48 0.900 7.085 -5.174 -7.758 -99.200 -91.000 PHE 62 1.000 -0.810 10.299 -3.448 -99.200 -91.000 TRP 71 1.040 -1.362 1.959 -6.000 -99.200 -91.000 TRP6 71 1.020 -0.932 1.288 -3.736 -99.200 -91.000 TYR 78 0.840 -12.170 -4.175 -10.959 -99.200 -91.000 TYR 80 0.840 -14.486 -12.604 -11.539 -99.200 -91.000 HIS 93 0.900 0.901 0.045 -10.036 -99.200 -91.000 TYR 94 0.840 -8.564 -4.575 -9.672 -99.200 -91.000 TRP 99 1.040 -2.179 -12.164 -6.055 -99.200 -91.000 TRP6 99 1.020 -1.602 -11.944 -8.372 -99.200 -91.000 TRP 116 1.040 8.093 15.465 -5.657 -99.200 -91.000 TRP6 116 1.020 7.971 14.797 -7.960 -99.200 -91.000 TRP 117 1.040 5.499 13.072 2.196 -99.200 -91.000 TRP6 117 1.020 6.571 11.814 3.934 -99.200 -91.000 PHE 118 1.000 9.061 5.015 -3.813 -99.200 -91.000 TYR 123 0.840 -0.165 -5.274 -1.585 -99.200 -91.000 TRP 129 1.040 3.769 -16.261 -7.051 -99.200 -91.000 TRP6 129 1.020 5.954 -17.223 -6.859 -99.200 -91.000 TYR 135 0.840 -10.374 -10.062 -10.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfeA4 GLN 1 HA -0.25 -0.09 0.22 -0.75 4.36 3.49 1cfeA4 GLN 1 HB2 -0.15 0.08 0.07 -0.04 2.15 2.11 1cfeA4 GLN 1 HB3 -0.16 -0.14 0.15 -0.04 2.02 1.84 1cfeA4 GLN 1 HG2 -0.21 -0.03 -0.13 -0.04 2.40 1.98 1cfeA4 GLN 1 HG3 -0.17 0.05 0.03 -0.04 2.39 2.26 1cfeA4 GLN 1 HE21 -0.10 0.01 0.03 -0.04 6.97 6.87 1cfeA4 GLN 1 HE22 -0.08 0.03 0.02 -0.04 7.69 7.62 1cfeA4 ASN 2 H -0.18 0.14 0.11 -0.55 8.53 8.05 1cfeA4 ASN 2 HA -0.28 0.21 0.41 -0.75 4.76 4.35 1cfeA4 ASN 2 HB2 -0.17 0.06 0.03 -0.04 2.88 2.76 1cfeA4 ASN 2 HB3 -0.20 0.00 -0.05 -0.04 2.79 2.49 1cfeA4 ASN 2 HD21 -0.14 0.01 0.03 -0.04 7.03 6.89 1cfeA4 ASN 2 HD22 -0.10 0.03 0.01 -0.04 7.74 7.63 1cfeA4 SER 3 H -0.16 0.04 0.02 -0.55 8.46 7.81 1cfeA4 SER 3 HA -0.14 0.19 0.29 -0.75 4.49 4.08 1cfeA4 SER 3 HB2 -0.15 -0.13 -0.02 -0.04 3.95 3.60 1cfeA4 SER 3 HB3 -0.17 0.04 0.09 -0.04 3.93 3.86 1cfeA4 PRO 4 HA -0.76 0.13 0.45 -0.51 4.44 3.75 1cfeA4 PRO 4 HB2 -2.35 0.05 0.05 -0.04 2.28 -0.01 1cfeA4 PRO 4 HB3 -1.54 0.08 0.16 -0.04 2.02 0.68 1cfeA4 PRO 4 HG2 -0.55 -0.03 0.14 -0.04 2.03 1.55 1cfeA4 PRO 4 HG3 -0.49 0.10 0.12 -0.04 2.03 1.72 1cfeA4 PRO 4 HD2 -0.25 0.09 0.25 -0.04 3.68 3.73 1cfeA4 PRO 4 HD3 -0.23 0.25 0.22 -0.04 3.65 3.84 1cfeA4 GLN 5 H -0.41 0.17 -0.11 -0.55 8.47 7.58 1cfeA4 GLN 5 HA -0.16 0.10 0.27 -0.75 4.36 3.82 1cfeA4 GLN 5 HB2 -0.09 0.08 0.05 -0.04 2.15 2.14 1cfeA4 GLN 5 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 1cfeA4 GLN 5 HG2 -0.14 0.01 -0.02 -0.04 2.40 2.21 1cfeA4 GLN 5 HG3 -0.13 -0.04 -0.22 -0.04 2.39 1.96 1cfeA4 GLN 5 HE21 -0.07 -0.01 -0.03 -0.04 6.97 6.82 1cfeA4 GLN 5 HE22 -0.05 0.04 -0.04 -0.04 7.69 7.60 1cfeA4 ASP 6 H -0.14 0.29 -0.86 -0.55 8.40 7.15 1cfeA4 ASP 6 HA -0.07 0.08 0.39 -0.75 4.63 4.29 1cfeA4 ASP 6 HB2 -0.21 0.17 -0.20 -0.04 2.71 2.44 1cfeA4 ASP 6 HB3 -0.17 0.05 -0.08 -0.04 2.70 2.46 1cfeA4 TYR 7 H 0.18 0.38 -0.16 -0.55 8.29 8.14 1cfeA4 TYR 7 HA 0.08 0.04 0.43 -0.75 4.56 4.36 1cfeA4 TYR 7 HB2 0.25 0.08 0.07 -0.04 3.06 3.42 1cfeA4 TYR 7 HB3 0.27 0.03 -0.10 -0.04 2.98 3.14 1cfeA4 TYR 7 HD2 0.07 0.05 -0.07 -0.04 7.15 7.17 1cfeA4 TYR 7 HE2 0.14 0.05 -0.15 -0.04 6.85 6.84 1cfeA4 LEU 8 H 0.19 0.41 -0.20 -0.55 8.37 8.22 1cfeA4 LEU 8 HA 0.16 0.08 0.24 -0.75 4.35 4.08 1cfeA4 LEU 8 HB2 0.06 -0.08 0.05 -0.04 1.64 1.63 1cfeA4 LEU 8 HB3 0.09 0.04 -0.09 -0.04 1.64 1.64 1cfeA4 LEU 8 HG 0.41 -0.03 -0.14 -0.04 1.64 1.84 1cfeA4 LEU 8 HD13 0.23 -0.03 -0.25 -0.04 0.93 0.84 1cfeA4 LEU 8 HD23 0.11 0.05 -0.21 -0.04 0.89 0.81 1cfeA4 ALA 9 H 0.07 0.53 -0.34 -0.55 8.40 8.11 1cfeA4 ALA 9 HA 0.06 0.01 0.37 -0.75 4.34 4.02 1cfeA4 ALA 9 HB3 0.00 0.04 0.13 -0.04 1.41 1.54 1cfeA4 VAL 10 H 0.08 0.46 -0.10 -0.55 8.24 8.13 1cfeA4 VAL 10 HA 0.03 -0.01 0.30 -0.75 4.13 3.70 1cfeA4 VAL 10 HB 0.06 0.11 0.11 -0.04 2.12 2.36 1cfeA4 VAL 10 HG13 -0.05 -0.02 -0.20 -0.04 0.97 0.66 1cfeA4 VAL 10 HG23 -0.06 0.03 0.07 -0.04 0.95 0.95 1cfeA4 HIS 11 H 0.35 0.52 -0.28 -0.55 8.41 8.45 1cfeA4 HIS 11 HA 0.15 0.00 0.40 -0.75 4.63 4.43 1cfeA4 HIS 11 HB2 0.16 0.03 0.08 -0.04 3.26 3.48 1cfeA4 HIS 11 HB3 0.16 0.15 -0.09 -0.04 3.20 3.38 1cfeA4 HIS 11 HD2 0.35 0.33 0.02 -0.04 6.97 7.62 1cfeA4 HIS 11 HE1 0.52 -0.10 -0.12 -0.04 7.75 8.00 1cfeA4 ASN 12 H 0.20 0.70 -0.09 -0.55 8.53 8.79 1cfeA4 ASN 12 HA 0.11 0.06 0.38 -0.75 4.76 4.56 1cfeA4 ASN 12 HB2 0.09 0.10 0.22 -0.04 2.88 3.25 1cfeA4 ASN 12 HB3 0.07 -0.06 0.05 -0.04 2.79 2.80 1cfeA4 ASN 12 HD21 0.07 -0.07 -0.08 -0.04 7.03 6.91 1cfeA4 ASN 12 HD22 0.08 0.00 0.03 -0.04 7.74 7.80 1cfeA4 ASP 13 H 0.08 0.68 -0.08 -0.55 8.40 8.53 1cfeA4 ASP 13 HA 0.05 -0.05 0.39 -0.75 4.63 4.28 1cfeA4 ASP 13 HB2 0.05 0.09 0.10 -0.04 2.71 2.91 1cfeA4 ASP 13 HB3 0.05 0.09 0.03 -0.04 2.70 2.83 1cfeA4 ALA 14 H 0.08 0.63 -0.17 -0.55 8.40 8.38 1cfeA4 ALA 14 HA 0.14 -0.03 0.37 -0.75 4.34 4.07 1cfeA4 ALA 14 HB3 0.12 0.01 0.01 -0.04 1.41 1.51 1cfeA4 ARG 15 H 0.07 0.72 -0.13 -0.55 8.46 8.56 1cfeA4 ARG 15 HA -0.02 0.00 0.36 -0.75 4.34 3.93 1cfeA4 ARG 15 HB2 0.08 -0.03 0.06 -0.04 1.90 1.97 1cfeA4 ARG 15 HB3 0.05 0.16 -0.18 -0.04 1.80 1.78 1cfeA4 ARG 15 HG2 0.04 0.02 -0.08 -0.04 1.67 1.62 1cfeA4 ARG 15 HG3 0.07 -0.08 -0.09 -0.04 1.67 1.52 1cfeA4 ARG 15 HD2 0.23 0.09 -0.12 -0.04 3.22 3.38 1cfeA4 ARG 15 HD3 0.15 -0.24 -0.33 -0.04 3.22 2.77 1cfeA4 ALA 16 H 0.06 0.72 -0.10 -0.55 8.40 8.53 1cfeA4 ALA 16 HA 0.05 0.01 0.39 -0.75 4.34 4.04 1cfeA4 ALA 16 HB3 0.05 0.02 0.11 -0.04 1.41 1.55 1cfeA4 GLN 17 H 0.08 0.50 -0.32 -0.55 8.47 8.18 1cfeA4 GLN 17 HA 0.09 -0.05 0.29 -0.75 4.36 3.93 1cfeA4 GLN 17 HB2 0.17 0.22 0.14 -0.04 2.15 2.63 1cfeA4 GLN 17 HB3 0.17 -0.10 0.08 -0.04 2.02 2.13 1cfeA4 GLN 17 HG2 0.07 -0.10 0.03 -0.04 2.40 2.36 1cfeA4 GLN 17 HG3 0.08 0.13 0.08 -0.04 2.39 2.63 1cfeA4 GLN 17 HE21 0.08 0.36 -0.46 -0.04 6.97 6.91 1cfeA4 GLN 17 HE22 0.08 -0.11 -0.17 -0.04 7.69 7.45 1cfeA4 VAL 18 H 0.06 0.53 -0.43 -0.55 8.24 7.85 1cfeA4 VAL 18 HA 0.22 0.06 0.64 -0.75 4.13 4.29 1cfeA4 VAL 18 HB -0.03 -0.07 0.17 -0.04 2.12 2.14 1cfeA4 VAL 18 HG13 -0.06 -0.04 -0.11 -0.04 0.97 0.72 1cfeA4 VAL 18 HG23 -0.31 0.05 -0.01 -0.04 0.95 0.63 1cfeA4 GLY 19 H 0.08 0.54 -0.07 -0.55 8.43 8.44 1cfeA4 GLY 19 HA2 0.07 0.02 0.33 -0.51 4.01 3.91 1cfeA4 GLY 19 HA3 0.09 -0.09 0.37 -0.51 4.01 3.87 1cfeA4 VAL 20 H 0.04 0.57 -0.20 -0.55 8.24 8.10 1cfeA4 VAL 20 HA 0.04 0.02 0.76 -0.75 4.13 4.19 1cfeA4 VAL 20 HB -0.00 -0.09 0.10 -0.04 2.12 2.09 1cfeA4 VAL 20 HG13 0.02 0.12 0.03 -0.04 0.97 1.09 1cfeA4 VAL 20 HG23 -0.03 0.02 0.03 -0.04 0.95 0.92 1cfeA4 GLY 21 H 0.04 0.05 0.13 -0.55 8.43 8.10 1cfeA4 GLY 21 HA2 0.04 -0.00 0.43 -0.51 4.01 3.97 1cfeA4 GLY 21 HA3 0.04 -0.03 0.33 -0.51 4.01 3.84 1cfeA4 PRO 22 HA 0.08 0.12 0.35 -0.51 4.44 4.48 1cfeA4 PRO 22 HB2 0.06 -0.00 0.16 -0.04 2.28 2.46 1cfeA4 PRO 22 HB3 0.06 0.00 0.13 -0.04 2.02 2.17 1cfeA4 PRO 22 HG2 0.05 0.01 -0.03 -0.04 2.03 2.01 1cfeA4 PRO 22 HG3 0.04 -0.02 0.05 -0.04 2.03 2.07 1cfeA4 PRO 22 HD2 0.04 0.04 0.18 -0.04 3.68 3.90 1cfeA4 PRO 22 HD3 0.05 0.14 0.16 -0.04 3.65 3.95 1cfeA4 MET 23 H 0.08 0.19 0.20 -0.55 8.47 8.39 1cfeA4 MET 23 HA 0.05 0.14 0.35 -0.75 4.52 4.32 1cfeA4 MET 23 HB2 0.02 -0.02 -0.17 -0.04 2.15 1.94 1cfeA4 MET 23 HB3 0.09 0.29 0.11 -0.04 2.03 2.48 1cfeA4 MET 23 HG2 0.10 -0.16 -0.06 -0.04 2.63 2.47 1cfeA4 MET 23 HG3 -0.01 -0.09 -0.20 -0.04 2.56 2.21 1cfeA4 MET 23 HE3 0.24 0.01 -0.19 -0.04 2.10 2.12 1cfeA4 SER 24 H 0.02 0.64 0.27 -0.55 8.46 8.84 1cfeA4 SER 24 HA 0.09 0.12 0.86 -0.75 4.49 4.81 1cfeA4 SER 24 HB2 0.06 -0.06 0.20 -0.04 3.95 4.11 1cfeA4 SER 24 HB3 0.03 0.05 0.12 -0.04 3.93 4.09 1cfeA4 TRP 25 H 0.21 0.13 0.21 -0.55 7.97 7.97 1cfeA4 TRP 25 HA -0.10 0.37 0.93 -0.75 4.62 5.07 1cfeA4 TRP 25 HB2 -0.05 0.00 0.07 -0.04 3.23 3.21 1cfeA4 TRP 25 HB3 -0.04 -0.04 0.02 -0.04 3.23 3.12 1cfeA4 TRP 25 HD1 -0.04 -0.10 -0.19 -0.04 7.22 6.84 1cfeA4 TRP 25 HE1 -0.06 0.00 -0.01 -0.04 10.20 10.10 1cfeA4 TRP 25 HE3 -0.12 0.06 -0.07 -0.04 7.59 7.42 1cfeA4 TRP 25 HZ2 -0.14 0.16 0.14 -0.04 7.44 7.56 1cfeA4 TRP 25 HZ3 -0.25 0.02 -0.10 -0.04 7.13 6.77 1cfeA4 TRP 25 HH2 -0.59 0.05 0.02 -0.04 7.19 6.63 1cfeA4 ASP 26 H -1.06 0.71 0.22 -0.55 8.40 7.72 1cfeA4 ASP 26 HA -0.12 0.13 0.76 -0.75 4.63 4.65 1cfeA4 ASP 26 HB2 -0.29 -0.32 0.01 -0.04 2.71 2.07 1cfeA4 ASP 26 HB3 -0.18 0.15 0.03 -0.04 2.70 2.65 1cfeA4 ALA 27 H 0.05 0.29 0.10 -0.55 8.40 8.29 1cfeA4 ALA 27 HA 0.21 0.10 0.45 -0.75 4.34 4.35 1cfeA4 ALA 27 HB3 0.12 0.05 0.11 -0.04 1.41 1.65 1cfeA4 ASN 28 H -0.06 0.07 -0.22 -0.55 8.53 7.77 1cfeA4 ASN 28 HA -0.03 0.14 0.44 -0.75 4.76 4.55 1cfeA4 ASN 28 HB2 -0.09 -0.08 0.06 -0.04 2.88 2.74 1cfeA4 ASN 28 HB3 -0.07 0.09 -0.07 -0.04 2.79 2.70 1cfeA4 ASN 28 HD21 -0.04 -0.07 0.05 -0.04 7.03 6.92 1cfeA4 ASN 28 HD22 -0.02 0.08 0.01 -0.04 7.74 7.77 1cfeA4 LEU 29 H -0.19 0.05 -0.21 -0.55 8.37 7.48 1cfeA4 LEU 29 HA -0.16 0.08 0.30 -0.75 4.35 3.82 1cfeA4 LEU 29 HB2 -0.37 0.00 -0.05 -0.04 1.64 1.18 1cfeA4 LEU 29 HB3 -0.31 0.11 -0.13 -0.04 1.64 1.26 1cfeA4 LEU 29 HG -0.16 -0.06 -0.10 -0.04 1.64 1.28 1cfeA4 LEU 29 HD13 -0.18 0.01 -0.17 -0.04 0.93 0.54 1cfeA4 LEU 29 HD23 -0.16 0.02 -0.20 -0.04 0.89 0.50 1cfeA4 ALA 30 H -0.29 0.55 -0.20 -0.55 8.40 7.91 1cfeA4 ALA 30 HA -0.15 0.05 0.17 -0.75 4.34 3.64 1cfeA4 ALA 30 HB3 0.10 0.03 0.20 -0.04 1.41 1.70 1cfeA4 SER 31 H -0.00 0.56 -0.11 -0.55 8.46 8.35 1cfeA4 SER 31 HA 0.05 -0.01 0.40 -0.75 4.49 4.17 1cfeA4 SER 31 HB2 0.03 0.05 0.19 -0.04 3.95 4.18 1cfeA4 SER 31 HB3 -0.01 0.14 0.18 -0.04 3.93 4.21 1cfeA4 ARG 32 H -0.05 0.51 -0.33 -0.55 8.46 8.03 1cfeA4 ARG 32 HA -0.02 0.01 0.40 -0.75 4.34 3.98 1cfeA4 ARG 32 HB2 -0.09 0.04 0.06 -0.04 1.90 1.87 1cfeA4 ARG 32 HB3 -0.11 0.08 0.09 -0.04 1.80 1.82 1cfeA4 ARG 32 HG2 -0.15 0.01 -0.06 -0.04 1.67 1.43 1cfeA4 ARG 32 HG3 -0.11 -0.03 -0.02 -0.04 1.67 1.47 1cfeA4 ARG 32 HD2 -0.07 0.01 -0.05 -0.04 3.22 3.06 1cfeA4 ARG 32 HD3 -0.10 -0.02 -0.06 -0.04 3.22 3.01 1cfeA4 ALA 33 H -0.05 0.78 -0.03 -0.55 8.40 8.55 1cfeA4 ALA 33 HA 0.15 -0.02 0.26 -0.75 4.34 3.98 1cfeA4 ALA 33 HB3 -0.01 0.04 -0.03 -0.04 1.41 1.37 1cfeA4 GLN 34 H 0.07 0.72 -0.29 -0.55 8.47 8.43 1cfeA4 GLN 34 HA 0.17 -0.08 0.32 -0.75 4.36 4.01 1cfeA4 GLN 34 HB2 0.12 0.04 0.09 -0.04 2.15 2.36 1cfeA4 GLN 34 HB3 0.09 0.14 0.14 -0.04 2.02 2.34 1cfeA4 GLN 34 HG2 0.10 -0.02 -0.01 -0.04 2.40 2.43 1cfeA4 GLN 34 HG3 0.11 -0.00 -0.26 -0.04 2.39 2.21 1cfeA4 GLN 34 HE21 0.15 -0.05 0.01 -0.04 6.97 7.04 1cfeA4 GLN 34 HE22 0.23 0.41 0.16 -0.04 7.69 8.44 1cfeA4 ASN 35 H 0.08 0.68 -0.13 -0.55 8.53 8.61 1cfeA4 ASN 35 HA 0.08 -0.03 0.34 -0.75 4.76 4.39 1cfeA4 ASN 35 HB2 0.05 0.18 0.24 -0.04 2.88 3.31 1cfeA4 ASN 35 HB3 0.05 -0.06 -0.03 -0.04 2.79 2.71 1cfeA4 ASN 35 HD21 0.03 0.36 0.01 -0.04 7.03 7.39 1cfeA4 ASN 35 HD22 0.03 -0.10 0.00 -0.04 7.74 7.64 1cfeA4 TYR 36 H 0.19 0.76 -0.15 -0.55 8.29 8.53 1cfeA4 TYR 36 HA 0.01 -0.02 0.41 -0.75 4.56 4.21 1cfeA4 TYR 36 HB2 0.01 -0.02 0.04 -0.04 3.06 3.05 1cfeA4 TYR 36 HB3 0.04 0.12 0.13 -0.04 2.98 3.23 1cfeA4 TYR 36 HD2 0.04 -0.02 -0.02 -0.04 7.15 7.11 1cfeA4 TYR 36 HE2 0.05 -0.02 -0.06 -0.04 6.85 6.78 1cfeA4 ALA 37 H 0.23 0.65 -0.11 -0.55 8.40 8.62 1cfeA4 ALA 37 HA -0.17 0.02 0.27 -0.75 4.34 3.71 1cfeA4 ALA 37 HB3 0.26 0.01 -0.03 -0.04 1.41 1.61 1cfeA4 ASN 38 H 0.09 0.72 -0.18 -0.55 8.53 8.62 1cfeA4 ASN 38 HA 0.02 -0.08 0.27 -0.75 4.76 4.21 1cfeA4 ASN 38 HB2 0.07 0.11 0.13 -0.04 2.88 3.15 1cfeA4 ASN 38 HB3 0.04 -0.05 -0.11 -0.04 2.79 2.63 1cfeA4 ASN 38 HD21 0.06 -0.01 -0.03 -0.04 7.03 7.00 1cfeA4 ASN 38 HD22 0.10 -0.04 -0.01 -0.04 7.74 7.76 1cfeA4 SER 39 H 0.03 0.65 -0.23 -0.55 8.46 8.37 1cfeA4 SER 39 HA -0.01 -0.04 0.40 -0.75 4.49 4.09 1cfeA4 SER 39 HB2 0.04 0.06 0.14 -0.04 3.95 4.15 1cfeA4 SER 39 HB3 0.05 0.08 0.21 -0.04 3.93 4.23 1cfeA4 ARG 40 H -0.10 0.73 -0.12 -0.55 8.46 8.42 1cfeA4 ARG 40 HA -0.10 -0.02 0.62 -0.75 4.34 4.08 1cfeA4 ARG 40 HB2 -0.11 -0.01 0.10 -0.04 1.90 1.84 1cfeA4 ARG 40 HB3 -0.30 0.13 0.19 -0.04 1.80 1.79 1cfeA4 ARG 40 HG2 -0.24 -0.10 0.14 -0.04 1.67 1.43 1cfeA4 ARG 40 HG3 -0.13 -0.11 0.07 -0.04 1.67 1.46 1cfeA4 ARG 40 HD2 -0.07 0.05 0.04 -0.04 3.22 3.20 1cfeA4 ARG 40 HD3 -0.14 0.08 0.05 -0.04 3.22 3.17 1cfeA4 ALA 41 H -0.11 0.55 0.01 -0.55 8.40 8.31 1cfeA4 ALA 41 HA -0.21 0.14 0.77 -0.75 4.34 4.29 1cfeA4 ALA 41 HB3 -0.11 0.04 0.02 -0.04 1.41 1.32 1cfeA4 GLY 42 H -0.10 0.14 0.13 -0.55 8.43 8.06 1cfeA4 GLY 42 HA2 -0.08 0.08 0.42 -0.51 4.01 3.93 1cfeA4 GLY 42 HA3 -0.07 0.02 0.35 -0.51 4.01 3.79 1cfeA4 ASP 43 H -0.12 -0.07 -0.24 -0.55 8.40 7.42 1cfeA4 ASP 43 HA -0.10 0.20 0.73 -0.75 4.63 4.71 1cfeA4 ASP 43 HB2 -0.06 0.04 -0.02 -0.04 2.71 2.63 1cfeA4 ASP 43 HB3 -0.06 0.02 -0.13 -0.04 2.70 2.48 1cfeA4 CYS 44 H -0.16 -0.06 -0.04 -0.55 8.50 7.69 1cfeA4 CYS 44 HA -0.41 0.20 0.38 -0.75 4.58 4.00 1cfeA4 CYS 44 HB2 -0.29 -0.02 -0.05 -0.04 2.97 2.57 1cfeA4 CYS 44 HB3 -0.21 -0.09 -0.30 -0.04 2.97 2.33 1cfeA4 ASN 45 H -0.07 -0.07 -0.09 -0.55 8.53 7.76 1cfeA4 ASN 45 HA 0.11 0.24 0.61 -0.75 4.76 4.97 1cfeA4 ASN 45 HB2 -0.00 0.01 -0.12 -0.04 2.88 2.73 1cfeA4 ASN 45 HB3 0.03 -0.04 -0.09 -0.04 2.79 2.65 1cfeA4 ASN 45 HD21 0.04 0.00 -0.08 -0.04 7.03 6.95 1cfeA4 ASN 45 HD22 0.04 0.05 -0.02 -0.04 7.74 7.77 1cfeA4 LEU 46 H 0.12 0.16 0.02 -0.55 8.37 8.12 1cfeA4 LEU 46 HA 0.19 0.18 0.44 -0.75 4.35 4.41 1cfeA4 LEU 46 HB2 0.10 -0.01 0.15 -0.04 1.64 1.85 1cfeA4 LEU 46 HB3 0.10 0.03 0.13 -0.04 1.64 1.86 1cfeA4 LEU 46 HG 0.12 -0.02 0.02 -0.04 1.64 1.72 1cfeA4 LEU 46 HD13 0.11 0.01 -0.00 -0.04 0.93 1.01 1cfeA4 LEU 46 HD23 0.08 0.01 -0.22 -0.04 0.89 0.73 1cfeA4 ILE 47 H 0.12 0.59 -0.58 -0.55 8.25 7.84 1cfeA4 ILE 47 HA 0.09 0.11 0.54 -0.75 4.18 4.16 1cfeA4 ILE 47 HB 0.01 0.02 0.08 -0.04 1.89 1.96 1cfeA4 ILE 47 HG12 0.04 0.07 -0.10 -0.04 1.49 1.45 1cfeA4 ILE 47 HG13 0.05 -0.11 -0.29 -0.04 1.21 0.81 1cfeA4 ILE 47 HG23 0.05 -0.01 -0.06 -0.04 0.93 0.86 1cfeA4 ILE 47 HD13 -0.00 -0.01 -0.06 -0.04 0.88 0.77 1cfeA4 HIS 48 H 0.19 0.39 0.06 -0.55 8.41 8.50 1cfeA4 HIS 48 HA 0.12 0.07 0.47 -0.75 4.63 4.53 1cfeA4 HIS 48 HB2 0.05 0.02 0.04 -0.04 3.26 3.33 1cfeA4 HIS 48 HB3 0.04 -0.00 0.21 -0.04 3.20 3.41 1cfeA4 HIS 48 HD2 -0.00 -0.04 0.09 -0.04 6.97 6.98 1cfeA4 HIS 48 HE1 -0.07 -0.43 -0.24 -0.04 7.75 6.97 1cfeA4 SER 49 H 0.25 0.53 -0.31 -0.55 8.46 8.39 1cfeA4 SER 49 HA 0.06 0.09 0.47 -0.75 4.49 4.36 1cfeA4 SER 49 HB2 0.13 -0.01 0.16 -0.04 3.95 4.18 1cfeA4 SER 49 HB3 0.09 -0.04 0.02 -0.04 3.93 3.96 1cfeA4 GLY 50 H -0.02 0.85 -0.08 -0.55 8.43 8.64 1cfeA4 GLY 50 HA2 -0.01 0.02 0.30 -0.51 4.01 3.81 1cfeA4 GLY 50 HA3 0.04 0.03 0.34 -0.51 4.01 3.91 1cfeA4 ALA 51 H -0.02 0.25 0.22 -0.55 8.40 8.30 1cfeA4 ALA 51 HA 0.01 0.26 0.73 -0.75 4.34 4.58 1cfeA4 ALA 51 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 1cfeA4 GLY 52 H -0.00 0.42 0.01 -0.55 8.43 8.32 1cfeA4 GLY 52 HA2 -0.25 -0.15 0.43 -0.51 4.01 3.54 1cfeA4 GLY 52 HA3 -0.08 0.19 0.83 -0.51 4.01 4.44 1cfeA4 GLU 53 H 0.08 0.04 -0.39 -0.55 8.60 7.79 1cfeA4 GLU 53 HA 0.04 0.22 0.04 -0.75 4.29 3.84 1cfeA4 GLU 53 HB2 -0.08 -0.03 -0.12 -0.04 2.09 1.81 1cfeA4 GLU 53 HB3 0.02 0.09 -0.06 -0.04 1.99 2.00 1cfeA4 GLU 53 HG2 0.12 -0.00 -0.11 -0.04 2.34 2.30 1cfeA4 GLU 53 HG3 0.02 -0.08 -0.04 -0.04 2.34 2.19 1cfeA4 ASN 54 H -0.18 0.55 0.36 -0.55 8.53 8.71 1cfeA4 ASN 54 HA -0.53 0.15 0.53 -0.75 4.76 4.16 1cfeA4 ASN 54 HB2 -1.18 -0.01 0.20 -0.04 2.88 1.85 1cfeA4 ASN 54 HB3 -0.51 0.07 0.13 -0.04 2.79 2.43 1cfeA4 ASN 54 HD21 -0.38 0.09 0.00 -0.04 7.03 6.70 1cfeA4 ASN 54 HD22 -0.01 -0.03 -0.10 -0.04 7.74 7.55 1cfeA4 LEU 55 H -0.70 0.25 0.20 -0.55 8.37 7.58 1cfeA4 LEU 55 HA -0.18 0.23 0.99 -0.75 4.35 4.64 1cfeA4 LEU 55 HB2 -0.20 -0.03 -0.08 -0.04 1.64 1.29 1cfeA4 LEU 55 HB3 -0.45 0.10 0.05 -0.04 1.64 1.30 1cfeA4 LEU 55 HG -0.21 -0.07 -0.42 -0.04 1.64 0.90 1cfeA4 LEU 55 HD13 0.09 0.02 -0.30 -0.04 0.93 0.70 1cfeA4 LEU 55 HD23 0.05 0.03 -0.22 -0.04 0.89 0.71 1cfeA4 ALA 56 H -0.16 0.71 0.41 -0.55 8.40 8.82 1cfeA4 ALA 56 HA 0.12 0.07 0.46 -0.75 4.34 4.24 1cfeA4 ALA 56 HB3 0.50 0.03 0.03 -0.04 1.41 1.93 1cfeA4 LYS 57 H 0.07 0.18 0.21 -0.55 8.42 8.32 1cfeA4 LYS 57 HA 0.20 0.28 0.85 -0.75 4.32 4.90 1cfeA4 LYS 57 HB2 0.42 0.08 -0.05 -0.04 1.87 2.28 1cfeA4 LYS 57 HB3 0.25 0.00 0.04 -0.04 1.79 2.04 1cfeA4 LYS 57 HG2 0.10 -0.10 0.09 -0.04 1.46 1.51 1cfeA4 LYS 57 HG3 0.06 0.02 -0.14 -0.04 1.46 1.37 1cfeA4 LYS 57 HD2 0.47 0.08 -0.03 -0.04 1.69 2.16 1cfeA4 LYS 57 HD3 0.23 -0.02 -0.01 -0.04 1.68 1.85 1cfeA4 LYS 57 HE2 0.18 -0.02 -0.01 -0.04 2.99 3.10 1cfeA4 LYS 57 HE3 0.12 -0.03 0.00 -0.04 2.99 3.04 1cfeA4 GLY 58 H 0.29 0.31 -0.04 -0.55 8.43 8.44 1cfeA4 GLY 58 HA2 -0.53 0.10 0.64 -0.51 4.01 3.71 1cfeA4 GLY 58 HA3 -0.01 -0.01 0.35 -0.51 4.01 3.83 1cfeA4 GLY 59 H 0.37 0.33 0.27 -0.55 8.43 8.86 1cfeA4 GLY 59 HA2 0.35 0.00 0.37 -0.51 4.01 4.22 1cfeA4 GLY 59 HA3 -0.05 0.25 0.67 -0.51 4.01 4.37 1cfeA4 GLY 60 H 0.16 0.18 0.08 -0.55 8.43 8.30 1cfeA4 GLY 60 HA2 0.24 0.01 0.33 -0.51 4.01 4.08 1cfeA4 GLY 60 HA3 0.12 0.09 0.31 -0.51 4.01 4.01 1cfeA4 ASP 61 H 0.42 0.05 -0.03 -0.55 8.40 8.29 1cfeA4 ASP 61 HA -0.56 0.03 0.25 -0.75 4.63 3.59 1cfeA4 ASP 61 HB2 -0.29 0.01 0.09 -0.04 2.71 2.48 1cfeA4 ASP 61 HB3 -0.05 -0.01 0.08 -0.04 2.70 2.67 1cfeA4 PHE 62 H 0.21 0.42 -0.07 -0.55 8.34 8.34 1cfeA4 PHE 62 HA -0.07 0.09 0.40 -0.75 4.62 4.28 1cfeA4 PHE 62 HB2 0.03 0.06 0.01 -0.04 3.15 3.21 1cfeA4 PHE 62 HB3 0.09 -0.03 0.14 -0.04 3.06 3.21 1cfeA4 PHE 62 HD2 0.00 0.05 -0.12 -0.04 7.28 7.17 1cfeA4 PHE 62 HE2 -0.04 -0.00 -0.12 -0.04 7.38 7.17 1cfeA4 PHE 62 HZ -0.11 0.09 -0.35 -0.04 7.32 6.91 1cfeA4 THR 63 H -0.24 0.73 0.02 -0.55 8.28 8.24 1cfeA4 THR 63 HA -0.32 0.00 0.16 -0.75 4.39 3.48 1cfeA4 THR 63 HB -0.31 -0.09 -0.03 -0.04 4.32 3.85 1cfeA4 THR 63 HG23 -0.23 0.06 0.07 -0.04 1.22 1.08 1cfeA4 GLY 64 H -0.60 -0.16 0.07 -0.55 8.43 7.20 1cfeA4 GLY 64 HA2 -0.45 0.08 0.32 -0.51 4.01 3.45 1cfeA4 GLY 64 HA3 -0.93 0.15 0.48 -0.51 4.01 3.19 1cfeA4 ARG 65 H -0.60 0.84 0.18 -0.55 8.46 8.32 1cfeA4 ARG 65 HA -0.37 0.09 0.35 -0.75 4.34 3.66 1cfeA4 ARG 65 HB2 -0.31 0.05 0.01 -0.04 1.90 1.62 1cfeA4 ARG 65 HB3 -0.28 -0.04 0.09 -0.04 1.80 1.52 1cfeA4 ARG 65 HG2 -0.17 -0.04 -0.06 -0.04 1.67 1.36 1cfeA4 ARG 65 HG3 -0.15 0.15 -0.04 -0.04 1.67 1.58 1cfeA4 ARG 65 HD2 -0.13 0.04 -0.00 -0.04 3.22 3.08 1cfeA4 ARG 65 HD3 -0.13 -0.00 -0.03 -0.04 3.22 3.02 1cfeA4 ALA 66 H -0.51 0.01 -0.15 -0.55 8.40 7.21 1cfeA4 ALA 66 HA -0.27 0.10 0.35 -0.75 4.34 3.77 1cfeA4 ALA 66 HB3 -0.66 0.05 -0.06 -0.04 1.41 0.70 1cfeA4 ALA 67 H -0.69 0.10 -0.51 -0.55 8.40 6.76 1cfeA4 ALA 67 HA -0.17 0.08 0.40 -0.75 4.34 3.90 1cfeA4 ALA 67 HB3 -0.16 0.04 -0.00 -0.04 1.41 1.26 1cfeA4 VAL 68 H -0.77 0.51 -0.09 -0.55 8.24 7.35 1cfeA4 VAL 68 HA -1.26 0.03 0.34 -0.75 4.13 2.49 1cfeA4 VAL 68 HB -0.21 0.07 0.09 -0.04 2.12 2.02 1cfeA4 VAL 68 HG13 -0.14 0.00 -0.12 -0.04 0.97 0.68 1cfeA4 VAL 68 HG23 0.08 0.03 -0.00 -0.04 0.95 1.02 1cfeA4 GLN 69 H -0.35 0.57 -0.21 -0.55 8.47 7.93 1cfeA4 GLN 69 HA -0.09 -0.01 0.38 -0.75 4.36 3.89 1cfeA4 GLN 69 HB2 -0.18 0.03 0.16 -0.04 2.15 2.12 1cfeA4 GLN 69 HB3 -0.08 -0.02 -0.02 -0.04 2.02 1.86 1cfeA4 GLN 69 HG2 -0.06 -0.01 0.00 -0.04 2.40 2.29 1cfeA4 GLN 69 HG3 -0.11 -0.00 -0.00 -0.04 2.39 2.23 1cfeA4 GLN 69 HE21 -0.21 0.37 -0.62 -0.04 6.97 6.47 1cfeA4 GLN 69 HE22 -0.17 -0.10 -0.27 -0.04 7.69 7.12 1cfeA4 LEU 70 H -0.32 0.43 -0.38 -0.55 8.37 7.55 1cfeA4 LEU 70 HA 0.04 -0.01 0.47 -0.75 4.35 4.10 1cfeA4 LEU 70 HB2 0.09 -0.02 0.12 -0.04 1.64 1.78 1cfeA4 LEU 70 HB3 -0.14 0.17 0.25 -0.04 1.64 1.87 1cfeA4 LEU 70 HG 0.34 0.01 -0.23 -0.04 1.64 1.72 1cfeA4 LEU 70 HD13 0.12 -0.02 0.02 -0.04 0.93 1.01 1cfeA4 LEU 70 HD23 0.26 0.00 0.06 -0.04 0.89 1.17 1cfeA4 TRP 71 H -0.46 0.53 -0.07 -0.55 7.97 7.43 1cfeA4 TRP 71 HA 0.19 -0.02 0.25 -0.75 4.62 4.29 1cfeA4 TRP 71 HB2 0.07 0.14 0.05 -0.04 3.23 3.45 1cfeA4 TRP 71 HB3 0.12 -0.16 -0.26 -0.04 3.23 2.88 1cfeA4 TRP 71 HD1 0.00 -0.08 -0.03 -0.04 7.22 7.07 1cfeA4 TRP 71 HE1 -0.04 0.01 -0.06 -0.04 10.20 10.06 1cfeA4 TRP 71 HE3 0.10 0.03 -0.11 -0.04 7.59 7.57 1cfeA4 TRP 71 HZ2 0.08 -0.02 -0.39 -0.04 7.44 7.08 1cfeA4 TRP 71 HZ3 0.40 -0.01 -0.14 -0.04 7.13 7.34 1cfeA4 TRP 71 HH2 0.24 -0.05 -0.24 -0.04 7.19 7.11 1cfeA4 VAL 72 H 0.14 0.65 -0.19 -0.55 8.24 8.28 1cfeA4 VAL 72 HA 0.33 0.00 0.46 -0.75 4.13 4.17 1cfeA4 VAL 72 HB 0.06 0.04 0.03 -0.04 2.12 2.21 1cfeA4 VAL 72 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.91 1cfeA4 VAL 72 HG23 0.15 0.01 -0.08 -0.04 0.95 0.99 1cfeA4 SER 73 H 0.09 0.62 -0.20 -0.55 8.46 8.42 1cfeA4 SER 73 HA 0.04 -0.04 0.09 -0.75 4.49 3.82 1cfeA4 SER 73 HB2 0.03 -0.12 0.15 -0.04 3.95 3.97 1cfeA4 SER 73 HB3 0.02 0.01 0.14 -0.04 3.93 4.05 1cfeA4 GLU 74 H 0.13 0.30 -0.69 -0.55 8.60 7.79 1cfeA4 GLU 74 HA 0.04 0.02 0.66 -0.75 4.29 4.26 1cfeA4 GLU 74 HB2 0.15 0.12 0.02 -0.04 2.09 2.34 1cfeA4 GLU 74 HB3 0.09 -0.14 -0.01 -0.04 1.99 1.89 1cfeA4 GLU 74 HG2 0.10 0.03 -0.05 -0.04 2.34 2.38 1cfeA4 GLU 74 HG3 0.12 0.17 -0.16 -0.04 2.34 2.43 1cfeA4 ARG 75 H -0.01 0.58 -0.60 -0.55 8.46 7.88 1cfeA4 ARG 75 HA -0.06 0.13 0.49 -0.75 4.34 4.14 1cfeA4 ARG 75 HB2 -0.00 0.08 -0.05 -0.04 1.90 1.88 1cfeA4 ARG 75 HB3 -0.09 -0.01 0.10 -0.04 1.80 1.75 1cfeA4 ARG 75 HG2 -0.42 -0.01 -0.08 -0.04 1.67 1.12 1cfeA4 ARG 75 HG3 0.05 0.02 -0.01 -0.04 1.67 1.69 1cfeA4 ARG 75 HD2 -0.02 0.00 -0.05 -0.04 3.22 3.11 1cfeA4 ARG 75 HD3 0.01 -0.02 -0.07 -0.04 3.22 3.10 1cfeA4 PRO 76 HA -0.18 0.13 0.57 -0.51 4.44 4.45 1cfeA4 PRO 76 HB2 -0.05 0.01 0.02 -0.04 2.28 2.22 1cfeA4 PRO 76 HB3 -0.08 0.02 0.14 -0.04 2.02 2.06 1cfeA4 PRO 76 HG2 -0.03 -0.02 0.05 -0.04 2.03 1.99 1cfeA4 PRO 76 HG3 -0.04 0.04 0.10 -0.04 2.03 2.09 1cfeA4 PRO 76 HD2 -0.04 0.11 0.28 -0.04 3.68 3.98 1cfeA4 PRO 76 HD3 -0.08 0.13 0.19 -0.04 3.65 3.84 1cfeA4 SER 77 H -0.05 0.03 -0.61 -0.55 8.46 7.29 1cfeA4 SER 77 HA 0.00 0.07 0.48 -0.75 4.49 4.29 1cfeA4 SER 77 HB2 0.05 -0.05 -0.03 -0.04 3.95 3.87 1cfeA4 SER 77 HB3 0.02 -0.01 0.02 -0.04 3.93 3.92 1cfeA4 TYR 78 H -0.11 0.49 -0.33 -0.55 8.29 7.80 1cfeA4 TYR 78 HA 0.00 -0.01 0.89 -0.75 4.56 4.69 1cfeA4 TYR 78 HB2 -0.23 -0.09 0.09 -0.04 3.06 2.79 1cfeA4 TYR 78 HB3 -0.56 0.08 0.16 -0.04 2.98 2.62 1cfeA4 TYR 78 HD2 -0.56 -0.02 -0.13 -0.04 7.15 6.39 1cfeA4 TYR 78 HE2 -0.16 -0.04 -0.09 -0.04 6.85 6.52 1cfeA4 ASN 79 H 0.34 0.38 0.18 -0.55 8.53 8.88 1cfeA4 ASN 79 HA 0.10 0.08 0.39 -0.75 4.76 4.58 1cfeA4 ASN 79 HB2 0.02 0.20 -0.03 -0.04 2.88 3.02 1cfeA4 ASN 79 HB3 0.10 -0.04 0.07 -0.04 2.79 2.89 1cfeA4 ASN 79 HD21 0.02 0.02 0.02 -0.04 7.03 7.05 1cfeA4 ASN 79 HD22 0.03 -0.06 -0.01 -0.04 7.74 7.67 1cfeA4 TYR 80 H 0.34 0.16 0.10 -0.55 8.29 8.34 1cfeA4 TYR 80 HA 0.29 0.11 0.83 -0.75 4.56 5.03 1cfeA4 TYR 80 HB2 0.32 0.11 0.16 -0.04 3.06 3.61 1cfeA4 TYR 80 HB3 0.16 -0.01 0.22 -0.04 2.98 3.30 1cfeA4 TYR 80 HD2 0.13 -0.02 -0.01 -0.04 7.15 7.22 1cfeA4 TYR 80 HE2 0.06 0.11 -0.02 -0.04 6.85 6.96 1cfeA4 ALA 81 H 0.11 0.25 0.07 -0.55 8.40 8.28 1cfeA4 ALA 81 HA -0.01 0.07 0.39 -0.75 4.34 4.03 1cfeA4 ALA 81 HB3 0.06 0.04 -0.03 -0.04 1.41 1.44 1cfeA4 THR 82 H 0.13 0.58 0.06 -0.55 8.28 8.51 1cfeA4 THR 82 HA 0.04 0.14 0.67 -0.75 4.39 4.49 1cfeA4 THR 82 HB 0.03 0.00 0.02 -0.04 4.32 4.33 1cfeA4 THR 82 HG23 0.04 0.01 -0.10 -0.04 1.22 1.13 1cfeA4 ASN 83 H 0.15 0.18 -0.24 -0.55 8.53 8.08 1cfeA4 ASN 83 HA -0.12 0.04 0.38 -0.75 4.76 4.30 1cfeA4 ASN 83 HB2 0.15 -0.06 -0.37 -0.04 2.88 2.56 1cfeA4 ASN 83 HB3 -0.11 0.20 0.08 -0.04 2.79 2.91 1cfeA4 ASN 83 HD21 -0.17 0.06 -0.01 -0.04 7.03 6.88 1cfeA4 ASN 83 HD22 -0.54 -0.24 0.02 -0.04 7.74 6.94 1cfeA4 GLN 84 H 0.08 0.50 0.26 -0.55 8.47 8.77 1cfeA4 GLN 84 HA 0.00 0.06 0.71 -0.75 4.36 4.38 1cfeA4 GLN 84 HB2 0.04 -0.07 -0.18 -0.04 2.15 1.89 1cfeA4 GLN 84 HB3 0.04 0.08 -0.04 -0.04 2.02 2.06 1cfeA4 GLN 84 HG2 -0.01 0.11 -0.65 -0.04 2.40 1.81 1cfeA4 GLN 84 HG3 0.01 -0.06 -0.13 -0.04 2.39 2.17 1cfeA4 GLN 84 HE21 0.02 -0.02 0.08 -0.04 6.97 7.01 1cfeA4 GLN 84 HE22 -0.00 -0.03 0.08 -0.04 7.69 7.70 1cfeA4 CYS 85 H 0.11 0.12 0.15 -0.55 8.50 8.32 1cfeA4 CYS 85 HA 0.17 0.12 0.82 -0.75 4.58 4.94 1cfeA4 CYS 85 HB2 0.10 -0.05 0.16 -0.04 2.97 3.14 1cfeA4 CYS 85 HB3 0.09 0.05 0.01 -0.04 2.97 3.09 1cfeA4 VAL 86 H 0.09 0.66 0.31 -0.55 8.24 8.75 1cfeA4 VAL 86 HA 0.05 0.01 0.28 -0.75 4.13 3.72 1cfeA4 VAL 86 HB 0.04 0.06 0.15 -0.04 2.12 2.32 1cfeA4 VAL 86 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 1cfeA4 VAL 86 HG23 0.04 0.04 -0.13 -0.04 0.95 0.86 1cfeA4 GLY 87 H 0.03 0.13 0.15 -0.55 8.43 8.19 1cfeA4 GLY 87 HA2 0.02 0.02 0.32 -0.51 4.01 3.87 1cfeA4 GLY 87 HA3 0.02 0.02 0.27 -0.51 4.01 3.82 1cfeA4 GLY 88 H 0.04 0.22 -0.43 -0.55 8.43 7.71 1cfeA4 GLY 88 HA2 0.04 0.02 0.23 -0.51 4.01 3.79 1cfeA4 GLY 88 HA3 0.03 -0.04 0.38 -0.51 4.01 3.87 1cfeA4 LYS 89 H 0.05 0.52 -0.32 -0.55 8.42 8.12 1cfeA4 LYS 89 HA 0.04 0.09 0.34 -0.75 4.32 4.03 1cfeA4 LYS 89 HB2 0.06 0.11 0.10 -0.04 1.87 2.10 1cfeA4 LYS 89 HB3 0.05 -0.18 0.10 -0.04 1.79 1.72 1cfeA4 LYS 89 HG2 0.03 0.11 -0.14 -0.04 1.46 1.42 1cfeA4 LYS 89 HG3 0.03 -0.02 -0.04 -0.04 1.46 1.39 1cfeA4 LYS 89 HD2 0.02 -0.01 -0.05 -0.04 1.69 1.61 1cfeA4 LYS 89 HD3 0.02 -0.07 -0.01 -0.04 1.68 1.59 1cfeA4 LYS 89 HE2 0.03 -0.14 0.09 -0.04 2.99 2.93 1cfeA4 LYS 89 HE3 0.02 0.10 -0.00 -0.04 2.99 3.07 1cfeA4 LYS 90 H 0.05 0.15 0.13 -0.55 8.42 8.20 1cfeA4 LYS 90 HA 0.02 0.17 0.24 -0.75 4.32 4.00 1cfeA4 LYS 90 HB2 0.04 0.01 0.20 -0.04 1.87 2.08 1cfeA4 LYS 90 HB3 0.01 0.01 0.19 -0.04 1.79 1.96 1cfeA4 LYS 90 HG2 0.02 0.09 -0.04 -0.04 1.46 1.49 1cfeA4 LYS 90 HG3 0.03 -0.01 0.09 -0.04 1.46 1.52 1cfeA4 LYS 90 HD2 0.03 -0.01 0.05 -0.04 1.69 1.72 1cfeA4 LYS 90 HD3 0.02 -0.01 0.05 -0.04 1.68 1.70 1cfeA4 LYS 90 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1cfeA4 LYS 90 HE3 0.02 0.03 0.03 -0.04 2.99 3.03 1cfeA4 CYS 91 H 0.09 0.51 -0.59 -0.55 8.50 7.96 1cfeA4 CYS 91 HA 0.18 0.18 0.54 -0.75 4.58 4.73 1cfeA4 CYS 91 HB2 0.31 -0.10 0.21 -0.04 2.97 3.36 1cfeA4 CYS 91 HB3 0.15 0.23 0.05 -0.04 2.97 3.35 1cfeA4 ARG 92 H -0.00 0.32 -0.74 -0.55 8.46 7.48 1cfeA4 ARG 92 HA 0.07 0.07 0.52 -0.75 4.34 4.24 1cfeA4 ARG 92 HB2 -0.00 0.03 0.05 -0.04 1.90 1.94 1cfeA4 ARG 92 HB3 -0.14 0.04 0.10 -0.04 1.80 1.76 1cfeA4 ARG 92 HG2 -0.02 0.01 0.07 -0.04 1.67 1.69 1cfeA4 ARG 92 HG3 -0.05 0.02 0.16 -0.04 1.67 1.77 1cfeA4 ARG 92 HD2 0.05 -0.01 0.02 -0.04 3.22 3.24 1cfeA4 ARG 92 HD3 0.06 -0.02 0.03 -0.04 3.22 3.25 1cfeA4 HIS 93 H 0.19 0.34 -0.62 -0.55 8.41 7.77 1cfeA4 HIS 93 HA -0.12 0.13 0.51 -0.75 4.63 4.40 1cfeA4 HIS 93 HB2 0.19 0.05 0.06 -0.04 3.26 3.52 1cfeA4 HIS 93 HB3 -0.13 -0.02 0.04 -0.04 3.20 3.04 1cfeA4 HIS 93 HD2 0.20 0.02 -0.03 -0.04 6.97 7.11 1cfeA4 HIS 93 HE1 -0.10 -0.03 0.09 -0.04 7.75 7.67 1cfeA4 TYR 94 H 0.38 0.29 0.08 -0.55 8.29 8.50 1cfeA4 TYR 94 HA 0.15 0.02 0.31 -0.75 4.56 4.29 1cfeA4 TYR 94 HB2 0.15 0.22 0.15 -0.04 3.06 3.54 1cfeA4 TYR 94 HB3 0.12 0.01 0.23 -0.04 2.98 3.30 1cfeA4 TYR 94 HD2 -0.01 -0.02 -0.03 -0.04 7.15 7.04 1cfeA4 TYR 94 HE2 -0.46 0.01 -0.13 -0.04 6.85 6.23 1cfeA4 THR 95 H 0.12 0.29 -0.13 -0.55 8.28 8.01 1cfeA4 THR 95 HA -0.21 0.05 0.27 -0.75 4.39 3.75 1cfeA4 THR 95 HB 0.37 0.00 -0.08 -0.04 4.32 4.57 1cfeA4 THR 95 HG23 0.20 0.05 0.04 -0.04 1.22 1.47 1cfeA4 GLN 96 H -0.03 0.30 -0.50 -0.55 8.47 7.69 1cfeA4 GLN 96 HA -0.07 -0.01 0.30 -0.75 4.36 3.83 1cfeA4 GLN 96 HB2 -0.31 -0.04 -0.06 -0.04 2.15 1.70 1cfeA4 GLN 96 HB3 -0.34 0.07 0.02 -0.04 2.02 1.73 1cfeA4 GLN 96 HG2 -1.01 0.14 -0.10 -0.04 2.40 1.38 1cfeA4 GLN 96 HG3 -1.92 -0.01 -0.24 -0.04 2.39 0.17 1cfeA4 GLN 96 HE21 -0.97 0.04 -0.04 -0.04 6.97 5.96 1cfeA4 GLN 96 HE22 -0.54 -0.05 0.01 -0.04 7.69 7.07 1cfeA4 VAL 97 H -0.04 0.30 -0.12 -0.55 8.24 7.83 1cfeA4 VAL 97 HA 0.31 -0.02 0.32 -0.75 4.13 3.99 1cfeA4 VAL 97 HB -0.04 0.11 0.11 -0.04 2.12 2.27 1cfeA4 VAL 97 HG13 -0.28 -0.01 -0.12 -0.04 0.97 0.52 1cfeA4 VAL 97 HG23 0.31 0.01 -0.07 -0.04 0.95 1.15 1cfeA4 VAL 98 H -0.31 0.53 -0.30 -0.55 8.24 7.62 1cfeA4 VAL 98 HA -0.09 0.10 0.26 -0.75 4.13 3.65 1cfeA4 VAL 98 HB -1.06 0.01 -0.10 -0.04 2.12 0.92 1cfeA4 VAL 98 HG13 -0.58 -0.01 -0.24 -0.04 0.97 0.10 1cfeA4 VAL 98 HG23 -0.26 -0.03 -0.25 -0.04 0.95 0.37 1cfeA4 TRP 99 H 0.14 0.28 -0.68 -0.55 7.97 7.16 1cfeA4 TRP 99 HA -0.06 -0.08 0.29 -0.75 4.62 4.02 1cfeA4 TRP 99 HB2 -0.14 0.01 0.19 -0.04 3.23 3.25 1cfeA4 TRP 99 HB3 -0.09 0.06 0.10 -0.04 3.23 3.26 1cfeA4 TRP 99 HD1 -0.00 -0.01 -0.77 -0.04 7.22 6.39 1cfeA4 TRP 99 HE1 0.09 0.06 -0.09 -0.04 10.20 10.22 1cfeA4 TRP 99 HE3 -0.07 0.17 -0.27 -0.04 7.59 7.37 1cfeA4 TRP 99 HZ2 0.16 0.13 -0.25 -0.04 7.44 7.45 1cfeA4 TRP 99 HZ3 -0.00 0.01 -0.07 -0.04 7.13 7.02 1cfeA4 TRP 99 HH2 0.03 0.20 -0.13 -0.04 7.19 7.25 1cfeA4 ARG 100 H -0.22 0.76 0.48 -0.55 8.46 8.94 1cfeA4 ARG 100 HA 0.03 0.12 0.48 -0.75 4.34 4.21 1cfeA4 ARG 100 HB2 -0.08 0.13 0.28 -0.04 1.90 2.20 1cfeA4 ARG 100 HB3 -0.15 -0.10 0.18 -0.04 1.80 1.68 1cfeA4 ARG 100 HG2 0.02 -0.02 0.00 -0.04 1.67 1.62 1cfeA4 ARG 100 HG3 0.00 -0.03 0.13 -0.04 1.67 1.73 1cfeA4 ARG 100 HD2 -0.01 -0.05 -0.06 -0.04 3.22 3.06 1cfeA4 ARG 100 HD3 0.01 -0.05 0.01 -0.04 3.22 3.15 1cfeA4 ASN 101 H -0.04 0.16 -0.08 -0.55 8.53 8.02 1cfeA4 ASN 101 HA 0.13 0.06 0.36 -0.75 4.76 4.55 1cfeA4 ASN 101 HB2 0.12 -0.04 0.09 -0.04 2.88 3.01 1cfeA4 ASN 101 HB3 0.42 0.03 0.12 -0.04 2.79 3.32 1cfeA4 ASN 101 HD21 0.11 0.09 0.10 -0.04 7.03 7.30 1cfeA4 ASN 101 HD22 0.06 -0.09 0.02 -0.04 7.74 7.69 1cfeA4 SER 102 H 0.22 0.81 -0.82 -0.55 8.46 8.12 1cfeA4 SER 102 HA 0.08 0.00 0.17 -0.75 4.49 3.99 1cfeA4 SER 102 HB2 0.22 0.22 0.07 -0.04 3.95 4.43 1cfeA4 SER 102 HB3 0.12 -0.15 -0.01 -0.04 3.93 3.85 1cfeA4 VAL 103 H 0.04 0.21 0.29 -0.55 8.24 8.23 1cfeA4 VAL 103 HA 0.07 0.33 0.91 -0.75 4.13 4.69 1cfeA4 VAL 103 HB 0.03 -0.11 0.14 -0.04 2.12 2.14 1cfeA4 VAL 103 HG13 0.06 0.06 -0.04 -0.04 0.97 1.01 1cfeA4 VAL 103 HG23 0.02 -0.03 -0.00 -0.04 0.95 0.89 1cfeA4 ARG 104 H -0.01 0.51 0.33 -0.55 8.46 8.74 1cfeA4 ARG 104 HA -0.10 0.09 0.76 -0.75 4.34 4.34 1cfeA4 ARG 104 HB2 -0.11 -0.03 0.16 -0.04 1.90 1.88 1cfeA4 ARG 104 HB3 -0.16 -0.14 -0.02 -0.04 1.80 1.44 1cfeA4 ARG 104 HG2 -0.06 0.04 -0.12 -0.04 1.67 1.49 1cfeA4 ARG 104 HG3 -0.05 0.10 -0.12 -0.04 1.67 1.56 1cfeA4 ARG 104 HD2 -0.10 -0.10 -0.07 -0.04 3.22 2.91 1cfeA4 ARG 104 HD3 -0.06 0.01 -0.07 -0.04 3.22 3.06 1cfeA4 LEU 105 H -0.33 0.10 0.04 -0.55 8.37 7.63 1cfeA4 LEU 105 HA -0.58 0.23 0.70 -0.75 4.35 3.94 1cfeA4 LEU 105 HB2 -0.30 0.16 -0.19 -0.04 1.64 1.26 1cfeA4 LEU 105 HB3 -0.28 0.07 0.06 -0.04 1.64 1.46 1cfeA4 LEU 105 HG -0.69 -0.16 -0.33 -0.04 1.64 0.43 1cfeA4 LEU 105 HD13 -1.06 0.06 -0.10 -0.04 0.93 -0.21 1cfeA4 LEU 105 HD23 -0.57 0.00 -0.20 -0.04 0.89 0.08 1cfeA4 GLY 106 H -0.74 0.81 0.13 -0.55 8.43 8.09 1cfeA4 GLY 106 HA2 -1.94 0.04 0.82 -0.51 4.01 2.42 1cfeA4 GLY 106 HA3 -0.74 -0.15 0.10 -0.51 4.01 2.70 1cfeA4 CYS 107 H -0.47 0.11 0.21 -0.55 8.50 7.80 1cfeA4 CYS 107 HA -0.18 0.24 1.09 -0.75 4.58 4.98 1cfeA4 CYS 107 HB2 -0.62 -0.04 0.01 -0.04 2.97 2.28 1cfeA4 CYS 107 HB3 -0.41 0.13 0.12 -0.04 2.97 2.77 1cfeA4 GLY 108 H 0.11 0.70 0.38 -0.55 8.43 9.06 1cfeA4 GLY 108 HA2 0.18 0.08 0.70 -0.51 4.01 4.46 1cfeA4 GLY 108 HA3 0.16 0.01 0.18 -0.51 4.01 3.84 1cfeA4 ARG 109 H 0.21 0.20 0.16 -0.55 8.46 8.48 1cfeA4 ARG 109 HA 0.36 0.33 0.95 -0.75 4.34 5.22 1cfeA4 ARG 109 HB2 0.08 -0.03 -0.02 -0.04 1.90 1.89 1cfeA4 ARG 109 HB3 -0.02 -0.05 0.08 -0.04 1.80 1.76 1cfeA4 ARG 109 HG2 0.37 0.08 -0.14 -0.04 1.67 1.94 1cfeA4 ARG 109 HG3 0.04 0.09 -0.13 -0.04 1.67 1.63 1cfeA4 ARG 109 HD2 -1.69 -0.07 -0.13 -0.04 3.22 1.29 1cfeA4 ARG 109 HD3 -0.89 -0.09 -0.20 -0.04 3.22 2.00 1cfeA4 ALA 110 H 0.52 0.86 0.25 -0.55 8.40 9.49 1cfeA4 ALA 110 HA 0.35 0.08 0.79 -0.75 4.34 4.80 1cfeA4 ALA 110 HB3 0.15 0.03 -0.22 -0.04 1.41 1.33 1cfeA4 ARG 111 H -0.17 0.15 0.05 -0.55 8.46 7.94 1cfeA4 ARG 111 HA -0.74 0.14 0.47 -0.75 4.34 3.46 1cfeA4 ARG 111 HB2 -2.24 -0.05 0.05 -0.04 1.90 -0.38 1cfeA4 ARG 111 HB3 -0.59 -0.01 0.18 -0.04 1.80 1.35 1cfeA4 ARG 111 HG2 -0.60 0.14 -0.07 -0.04 1.67 1.10 1cfeA4 ARG 111 HG3 -1.62 -0.09 -0.08 -0.04 1.67 -0.16 1cfeA4 ARG 111 HD2 -0.28 -0.03 -0.02 -0.04 3.22 2.86 1cfeA4 ARG 111 HD3 -0.39 -0.03 0.00 -0.04 3.22 2.76 1cfeA4 CYS 112 H -0.03 0.40 0.11 -0.55 8.50 8.43 1cfeA4 CYS 112 HA -0.15 0.03 0.43 -0.75 4.58 4.13 1cfeA4 CYS 112 HB2 -0.07 -0.11 -0.08 -0.04 2.97 2.67 1cfeA4 CYS 112 HB3 -0.17 -0.03 0.06 -0.04 2.97 2.79 1cfeA4 ASN 113 H -0.16 0.22 0.15 -0.55 8.53 8.19 1cfeA4 ASN 113 HA -0.20 0.08 0.52 -0.75 4.76 4.41 1cfeA4 ASN 113 HB2 -0.19 0.02 0.14 -0.04 2.88 2.80 1cfeA4 ASN 113 HB3 -0.14 0.03 0.18 -0.04 2.79 2.82 1cfeA4 ASN 113 HD21 -0.11 -0.11 0.12 -0.04 7.03 6.89 1cfeA4 ASN 113 HD22 -0.12 0.40 0.12 -0.04 7.74 8.10 1cfeA4 ASN 114 H -0.28 0.21 0.03 -0.55 8.53 7.95 1cfeA4 ASN 114 HA -1.01 0.10 0.41 -0.75 4.76 3.50 1cfeA4 ASN 114 HB2 -0.41 0.00 0.08 -0.04 2.88 2.52 1cfeA4 ASN 114 HB3 -0.33 -0.03 0.08 -0.04 2.79 2.47 1cfeA4 ASN 114 HD21 -0.12 -0.08 -0.47 -0.04 7.03 6.32 1cfeA4 ASN 114 HD22 -0.09 0.51 -0.17 -0.04 7.74 7.94 1cfeA4 GLY 115 H -0.19 -0.03 -0.54 -0.55 8.43 7.12 1cfeA4 GLY 115 HA2 0.26 0.13 0.63 -0.51 4.01 4.51 1cfeA4 GLY 115 HA3 0.21 0.03 0.21 -0.51 4.01 3.95 1cfeA4 TRP 116 H -0.25 0.30 -0.67 -0.55 7.97 6.81 1cfeA4 TRP 116 HA -0.05 0.17 0.27 -0.75 4.62 4.26 1cfeA4 TRP 116 HB2 0.08 0.07 -0.58 -0.04 3.23 2.77 1cfeA4 TRP 116 HB3 0.08 -0.24 -0.06 -0.04 3.23 2.98 1cfeA4 TRP 116 HD1 -0.00 -0.09 0.08 -0.04 7.22 7.16 1cfeA4 TRP 116 HE1 0.00 -0.07 0.03 -0.04 10.20 10.12 1cfeA4 TRP 116 HE3 0.05 -0.03 -0.26 -0.04 7.59 7.30 1cfeA4 TRP 116 HZ2 0.01 -0.06 0.01 -0.04 7.44 7.35 1cfeA4 TRP 116 HZ3 0.02 -0.04 -0.02 -0.04 7.13 7.05 1cfeA4 TRP 116 HH2 0.01 -0.05 0.00 -0.04 7.19 7.11 1cfeA4 TRP 117 H 0.51 0.05 0.05 -0.55 7.97 8.02 1cfeA4 TRP 117 HA 0.23 0.13 0.76 -0.75 4.62 4.99 1cfeA4 TRP 117 HB2 0.22 -0.21 0.21 -0.04 3.23 3.41 1cfeA4 TRP 117 HB3 0.22 0.12 -0.07 -0.04 3.23 3.45 1cfeA4 TRP 117 HD1 0.13 -0.14 -0.38 -0.04 7.22 6.78 1cfeA4 TRP 117 HE1 0.08 -0.05 -0.04 -0.04 10.20 10.15 1cfeA4 TRP 117 HE3 0.16 0.13 -0.45 -0.04 7.59 7.40 1cfeA4 TRP 117 HZ2 0.06 -0.00 -0.03 -0.04 7.44 7.43 1cfeA4 TRP 117 HZ3 0.10 0.16 -0.38 -0.04 7.13 6.97 1cfeA4 TRP 117 HH2 0.07 0.02 -0.03 -0.04 7.19 7.20 1cfeA4 PHE 118 H 0.48 0.59 0.26 -0.55 8.34 9.11 1cfeA4 PHE 118 HA 0.27 0.20 0.83 -0.75 4.62 5.17 1cfeA4 PHE 118 HB2 0.12 -0.04 0.08 -0.04 3.15 3.26 1cfeA4 PHE 118 HB3 0.15 -0.05 0.14 -0.04 3.06 3.26 1cfeA4 PHE 118 HD2 0.10 -0.06 -0.14 -0.04 7.28 7.14 1cfeA4 PHE 118 HE2 -0.01 -0.02 -0.27 -0.04 7.38 7.04 1cfeA4 PHE 118 HZ -0.05 0.00 -0.11 -0.04 7.32 7.12 1cfeA4 ILE 119 H -0.15 0.73 0.41 -0.55 8.25 8.68 1cfeA4 ILE 119 HA 0.33 0.25 1.03 -0.75 4.18 5.04 1cfeA4 ILE 119 HB 0.32 -0.01 0.02 -0.04 1.89 2.18 1cfeA4 ILE 119 HG12 0.27 0.00 -0.05 -0.04 1.49 1.68 1cfeA4 ILE 119 HG13 0.35 0.00 -0.64 -0.04 1.21 0.89 1cfeA4 ILE 119 HG23 0.48 -0.02 -0.19 -0.04 0.93 1.16 1cfeA4 ILE 119 HD13 0.14 -0.04 -0.23 -0.04 0.88 0.71 1cfeA4 SER 120 H 0.26 0.61 0.29 -0.55 8.46 9.08 1cfeA4 SER 120 HA 0.05 0.24 0.90 -0.75 4.49 4.93 1cfeA4 SER 120 HB2 0.23 -0.04 0.05 -0.04 3.95 4.15 1cfeA4 SER 120 HB3 0.21 0.02 -0.07 -0.04 3.93 4.05 1cfeA4 CYS 121 H -0.03 0.76 0.24 -0.55 8.50 8.91 1cfeA4 CYS 121 HA -0.18 0.04 0.77 -0.75 4.58 4.46 1cfeA4 CYS 121 HB2 0.07 0.02 0.06 -0.04 2.97 3.09 1cfeA4 CYS 121 HB3 -0.52 0.09 -0.12 -0.04 2.97 2.37 1cfeA4 ASN 122 H -0.27 0.68 0.24 -0.55 8.53 8.64 1cfeA4 ASN 122 HA 0.02 0.11 0.69 -0.75 4.76 4.83 1cfeA4 ASN 122 HB2 -0.07 -0.04 0.04 -0.04 2.88 2.77 1cfeA4 ASN 122 HB3 -0.18 -0.00 0.04 -0.04 2.79 2.61 1cfeA4 ASN 122 HD21 -0.19 -0.02 -0.07 -0.04 7.03 6.71 1cfeA4 ASN 122 HD22 -0.17 0.04 -0.02 -0.04 7.74 7.55 1cfeA4 TYR 123 H 0.04 0.25 0.08 -0.55 8.29 8.11 1cfeA4 TYR 123 HA -0.19 0.17 0.72 -0.75 4.56 4.51 1cfeA4 TYR 123 HB2 -0.17 -0.08 -0.01 -0.04 3.06 2.76 1cfeA4 TYR 123 HB3 -0.12 0.16 -0.01 -0.04 2.98 2.97 1cfeA4 TYR 123 HD2 -0.09 0.02 -0.29 -0.04 7.15 6.75 1cfeA4 TYR 123 HE2 0.06 0.03 -0.13 -0.04 6.85 6.77 1cfeA4 ASP 124 H -0.03 0.55 0.18 -0.55 8.40 8.55 1cfeA4 ASP 124 HA -0.11 0.05 0.50 -0.75 4.63 4.30 1cfeA4 ASP 124 HB2 -0.13 -0.01 -0.36 -0.04 2.71 2.17 1cfeA4 ASP 124 HB3 -0.11 -0.07 -0.05 -0.04 2.70 2.42 1cfeA4 PRO 125 HA -0.17 -0.02 0.38 -0.51 4.44 4.13 1cfeA4 PRO 125 HB2 -0.24 0.12 0.07 -0.04 2.28 2.18 1cfeA4 PRO 125 HB3 -0.15 -0.05 0.14 -0.04 2.02 1.93 1cfeA4 PRO 125 HG2 -0.02 0.43 0.01 -0.04 2.03 2.40 1cfeA4 PRO 125 HG3 -0.04 -0.02 0.06 -0.04 2.03 2.00 1cfeA4 PRO 125 HD2 -0.00 0.03 0.53 -0.04 3.68 4.20 1cfeA4 PRO 125 HD3 -0.05 0.02 0.08 -0.04 3.65 3.66 1cfeA4 VAL 126 H -0.35 0.02 0.11 -0.55 8.24 7.47 1cfeA4 VAL 126 HA -0.26 0.04 0.23 -0.75 4.13 3.39 1cfeA4 VAL 126 HB -0.26 0.00 -0.17 -0.04 2.12 1.65 1cfeA4 VAL 126 HG13 -0.27 0.03 0.04 -0.04 0.97 0.73 1cfeA4 VAL 126 HG23 -1.07 -0.01 0.01 -0.04 0.95 -0.17 1cfeA4 GLY 127 H -0.45 0.08 0.18 -0.55 8.43 7.69 1cfeA4 GLY 127 HA2 -1.69 0.17 0.63 -0.51 4.01 2.61 1cfeA4 GLY 127 HA3 -1.65 0.15 0.28 -0.51 4.01 2.28 1cfeA4 ASN 128 H -4.00 0.22 -0.01 -0.55 8.53 4.19 1cfeA4 ASN 128 HA -0.53 0.06 0.19 -0.75 4.76 3.72 1cfeA4 ASN 128 HB2 -0.27 0.09 -0.10 -0.04 2.88 2.55 1cfeA4 ASN 128 HB3 -0.09 0.01 0.17 -0.04 2.79 2.84 1cfeA4 ASN 128 HD21 -0.32 0.04 -0.28 -0.04 7.03 6.43 1cfeA4 ASN 128 HD22 0.05 -0.19 -0.29 -0.04 7.74 7.27 1cfeA4 TRP 129 H -0.49 0.12 -0.42 -0.55 7.97 6.63 1cfeA4 TRP 129 HA -0.14 0.07 0.60 -0.75 4.62 4.39 1cfeA4 TRP 129 HB2 -0.17 -0.07 -0.12 -0.04 3.23 2.84 1cfeA4 TRP 129 HB3 -0.30 0.04 -0.35 -0.04 3.23 2.58 1cfeA4 TRP 129 HD1 0.17 -0.05 -0.08 -0.04 7.22 7.22 1cfeA4 TRP 129 HE1 0.07 -0.07 0.01 -0.04 10.20 10.17 1cfeA4 TRP 129 HE3 -0.06 -0.02 0.01 -0.04 7.59 7.48 1cfeA4 TRP 129 HZ2 0.01 -0.02 -0.01 -0.04 7.44 7.38 1cfeA4 TRP 129 HZ3 -0.03 -0.03 -0.00 -0.04 7.13 7.03 1cfeA4 TRP 129 HH2 -0.01 -0.03 -0.01 -0.04 7.19 7.10 1cfeA4 ILE 130 H -0.35 0.07 0.07 -0.55 8.25 7.49 1cfeA4 ILE 130 HA -0.09 0.20 0.42 -0.75 4.18 3.96 1cfeA4 ILE 130 HB -0.26 -0.00 0.12 -0.04 1.89 1.70 1cfeA4 ILE 130 HG12 -0.11 0.00 0.03 -0.04 1.49 1.37 1cfeA4 ILE 130 HG13 -0.09 -0.00 0.06 -0.04 1.21 1.14 1cfeA4 ILE 130 HG23 -0.34 -0.02 -0.03 -0.04 0.93 0.50 1cfeA4 ILE 130 HD13 -0.04 0.02 -0.11 -0.04 0.88 0.71 1cfeA4 GLY 131 H -0.16 0.13 0.06 -0.55 8.43 7.91 1cfeA4 GLY 131 HA2 -0.10 -0.02 0.38 -0.51 4.01 3.77 1cfeA4 GLY 131 HA3 -0.19 0.08 0.51 -0.51 4.01 3.90 1cfeA4 GLN 132 H 0.12 0.50 -0.40 -0.55 8.47 8.15 1cfeA4 GLN 132 HA 0.12 0.05 0.37 -0.75 4.36 4.14 1cfeA4 GLN 132 HB2 0.91 0.06 -0.00 -0.04 2.15 3.08 1cfeA4 GLN 132 HB3 0.34 0.02 0.10 -0.04 2.02 2.43 1cfeA4 GLN 132 HG2 0.28 -0.04 -0.04 -0.04 2.40 2.56 1cfeA4 GLN 132 HG3 0.64 0.01 0.02 -0.04 2.39 3.02 1cfeA4 GLN 132 HE21 0.59 0.05 0.02 -0.04 6.97 7.59 1cfeA4 GLN 132 HE22 0.21 0.07 0.03 -0.04 7.69 7.97 1cfeA4 ARG 133 H -0.15 0.11 0.15 -0.55 8.46 8.03 1cfeA4 ARG 133 HA -0.42 0.19 0.75 -0.75 4.34 4.11 1cfeA4 ARG 133 HB2 -0.23 0.01 0.08 -0.04 1.90 1.71 1cfeA4 ARG 133 HB3 -0.36 -0.16 -0.06 -0.04 1.80 1.18 1cfeA4 ARG 133 HG2 -0.14 0.06 -0.10 -0.04 1.67 1.45 1cfeA4 ARG 133 HG3 -0.14 0.02 0.01 -0.04 1.67 1.51 1cfeA4 ARG 133 HD2 -0.29 -0.10 0.05 -0.04 3.22 2.84 1cfeA4 ARG 133 HD3 -0.23 0.03 0.08 -0.04 3.22 3.07 1cfeA4 PRO 134 HA -1.67 0.09 0.64 -0.51 4.44 2.99 1cfeA4 PRO 134 HB2 -0.07 0.10 -0.08 -0.04 2.28 2.19 1cfeA4 PRO 134 HB3 -0.07 0.03 0.05 -0.04 2.02 1.99 1cfeA4 PRO 134 HG2 -0.19 -0.02 0.07 -0.04 2.03 1.85 1cfeA4 PRO 134 HG3 -0.04 0.02 0.05 -0.04 2.03 2.02 1cfeA4 PRO 134 HD2 -0.44 0.09 0.23 -0.04 3.68 3.52 1cfeA4 PRO 134 HD3 -0.62 0.19 0.12 -0.04 3.65 3.30 1cfeA4 TYR 135 H -0.38 0.06 -0.09 -0.55 8.29 7.33 1cfeA4 TYR 135 HA -0.26 0.19 0.38 -0.75 4.56 4.11 1cfeA4 TYR 135 HB2 -0.29 0.09 0.05 -0.04 3.06 2.87 1cfeA4 TYR 135 HB3 -0.26 0.20 -0.15 -0.04 2.98 2.72 1cfeA4 TYR 135 HD2 -0.75 -0.01 -0.11 -0.04 7.15 6.24 1cfeA4 TYR 135 HE2 -0.22 -0.07 -0.10 -0.04 6.85 6.41