============================================================================= 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 -1.092 3.036 3.263 -99.200 -91.000 HIS 11 0.900 -4.610 -2.514 -0.580 -99.200 -91.000 TRP 25 1.040 -0.619 -2.311 9.410 -99.200 -91.000 TRP6 25 1.020 -0.755 -1.371 7.212 -99.200 -91.000 TYR 36 0.840 12.346 -1.201 -1.558 -99.200 -91.000 HIS 48 0.900 10.532 -3.663 -3.365 -99.200 -91.000 PHE 62 1.000 -0.729 10.277 -3.810 -99.200 -91.000 TRP 71 1.040 -1.355 2.268 -6.192 -99.200 -91.000 TRP6 71 1.020 -0.942 1.526 -3.950 -99.200 -91.000 TYR 78 0.840 -11.542 -4.336 -9.927 -99.200 -91.000 TYR 80 0.840 -15.701 -12.032 -10.468 -99.200 -91.000 HIS 93 0.900 0.545 -0.354 -11.097 -99.200 -91.000 TYR 94 0.840 -8.200 -5.053 -11.294 -99.200 -91.000 TRP 99 1.040 -2.493 -11.973 -5.048 -99.200 -91.000 TRP6 99 1.020 -1.920 -12.096 -7.369 -99.200 -91.000 TRP 116 1.040 8.168 15.584 -5.640 -99.200 -91.000 TRP6 116 1.020 8.157 15.275 -8.016 -99.200 -91.000 TRP 117 1.040 4.697 13.541 0.774 -99.200 -91.000 TRP6 117 1.020 5.407 12.935 2.981 -99.200 -91.000 PHE 118 1.000 9.647 4.595 -2.849 -99.200 -91.000 TYR 123 0.840 0.084 -5.123 -1.351 -99.200 -91.000 TRP 129 1.040 3.790 -16.263 -6.638 -99.200 -91.000 TRP6 129 1.020 6.051 -17.052 -6.603 -99.200 -91.000 TYR 135 0.840 -10.828 -10.498 -10.186 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cfeA20 GLN 1 HA -0.20 -0.01 0.19 -0.75 4.36 3.59 1cfeA20 GLN 1 HB2 -0.15 0.10 0.05 -0.04 2.15 2.10 1cfeA20 GLN 1 HB3 -0.20 0.02 -0.07 -0.04 2.02 1.73 1cfeA20 GLN 1 HG2 -0.26 -0.34 0.11 -0.04 2.40 1.87 1cfeA20 GLN 1 HG3 -0.18 0.08 0.07 -0.04 2.39 2.31 1cfeA20 GLN 1 HE21 -0.24 -0.21 -0.01 -0.04 6.97 6.47 1cfeA20 GLN 1 HE22 -0.13 0.13 -0.01 -0.04 7.69 7.64 1cfeA20 ASN 2 H -0.19 0.26 0.06 -0.55 8.53 8.11 1cfeA20 ASN 2 HA -0.30 0.23 0.36 -0.75 4.76 4.30 1cfeA20 ASN 2 HB2 -0.14 -0.02 -0.03 -0.04 2.88 2.65 1cfeA20 ASN 2 HB3 -0.14 0.03 0.05 -0.04 2.79 2.69 1cfeA20 ASN 2 HD21 -0.27 0.44 0.05 -0.04 7.03 7.20 1cfeA20 ASN 2 HD22 -0.31 -0.09 -0.02 -0.04 7.74 7.28 1cfeA20 SER 3 H -0.22 0.08 -0.11 -0.55 8.46 7.66 1cfeA20 SER 3 HA -0.15 0.20 0.37 -0.75 4.49 4.16 1cfeA20 SER 3 HB2 -0.20 -0.14 -0.00 -0.04 3.95 3.58 1cfeA20 SER 3 HB3 -0.14 0.09 0.09 -0.04 3.93 3.93 1cfeA20 PRO 4 HA -0.58 0.13 0.42 -0.51 4.44 3.91 1cfeA20 PRO 4 HB2 -2.44 0.05 0.04 -0.04 2.28 -0.11 1cfeA20 PRO 4 HB3 -1.06 0.09 0.15 -0.04 2.02 1.15 1cfeA20 PRO 4 HG2 -0.51 -0.05 0.15 -0.04 2.03 1.58 1cfeA20 PRO 4 HG3 -0.39 0.11 0.12 -0.04 2.03 1.83 1cfeA20 PRO 4 HD2 -0.23 0.10 0.24 -0.04 3.68 3.75 1cfeA20 PRO 4 HD3 -0.18 0.23 0.21 -0.04 3.65 3.88 1cfeA20 GLN 5 H -0.42 0.18 -0.08 -0.55 8.47 7.61 1cfeA20 GLN 5 HA -0.19 0.09 0.29 -0.75 4.36 3.80 1cfeA20 GLN 5 HB2 -0.09 0.07 0.03 -0.04 2.15 2.12 1cfeA20 GLN 5 HB3 -0.18 0.02 0.07 -0.04 2.02 1.89 1cfeA20 GLN 5 HG2 -0.16 -0.12 -0.12 -0.04 2.40 1.95 1cfeA20 GLN 5 HG3 -0.11 0.04 -0.46 -0.04 2.39 1.82 1cfeA20 GLN 5 HE21 -0.10 -0.03 -0.07 -0.04 6.97 6.73 1cfeA20 GLN 5 HE22 -0.07 0.04 -0.04 -0.04 7.69 7.58 1cfeA20 ASP 6 H -0.22 0.25 -0.90 -0.55 8.40 6.98 1cfeA20 ASP 6 HA -0.10 0.08 0.32 -0.75 4.63 4.18 1cfeA20 ASP 6 HB2 -0.37 0.22 -0.14 -0.04 2.71 2.38 1cfeA20 ASP 6 HB3 -0.23 -0.03 -0.04 -0.04 2.70 2.36 1cfeA20 TYR 7 H 0.04 0.36 -0.16 -0.55 8.29 7.99 1cfeA20 TYR 7 HA 0.10 0.04 0.39 -0.75 4.56 4.33 1cfeA20 TYR 7 HB2 0.32 0.04 0.01 -0.04 3.06 3.40 1cfeA20 TYR 7 HB3 0.33 0.03 -0.06 -0.04 2.98 3.23 1cfeA20 TYR 7 HD2 0.07 0.05 -0.01 -0.04 7.15 7.21 1cfeA20 TYR 7 HE2 0.16 -0.00 -0.12 -0.04 6.85 6.84 1cfeA20 LEU 8 H 0.25 0.31 -0.24 -0.55 8.37 8.14 1cfeA20 LEU 8 HA 0.27 0.07 0.27 -0.75 4.35 4.21 1cfeA20 LEU 8 HB2 0.07 -0.05 0.05 -0.04 1.64 1.66 1cfeA20 LEU 8 HB3 0.12 0.05 -0.12 -0.04 1.64 1.66 1cfeA20 LEU 8 HG 0.49 -0.03 -0.15 -0.04 1.64 1.91 1cfeA20 LEU 8 HD13 0.23 -0.04 -0.19 -0.04 0.93 0.89 1cfeA20 LEU 8 HD23 0.20 0.05 -0.28 -0.04 0.89 0.83 1cfeA20 ALA 9 H 0.07 0.54 -0.33 -0.55 8.40 8.14 1cfeA20 ALA 9 HA 0.06 0.02 0.32 -0.75 4.34 3.98 1cfeA20 ALA 9 HB3 -0.01 0.02 0.10 -0.04 1.41 1.48 1cfeA20 VAL 10 H 0.08 0.49 -0.09 -0.55 8.24 8.16 1cfeA20 VAL 10 HA -0.00 0.00 0.39 -0.75 4.13 3.77 1cfeA20 VAL 10 HB 0.02 0.11 0.13 -0.04 2.12 2.34 1cfeA20 VAL 10 HG13 -0.10 -0.02 -0.18 -0.04 0.97 0.63 1cfeA20 VAL 10 HG23 -0.08 0.03 0.08 -0.04 0.95 0.95 1cfeA20 HIS 11 H 0.31 0.51 -0.21 -0.55 8.41 8.47 1cfeA20 HIS 11 HA 0.15 0.06 0.42 -0.75 4.63 4.50 1cfeA20 HIS 11 HB2 0.20 0.01 0.10 -0.04 3.26 3.54 1cfeA20 HIS 11 HB3 0.19 0.10 -0.07 -0.04 3.20 3.38 1cfeA20 HIS 11 HD2 0.19 0.28 0.02 -0.04 6.97 7.41 1cfeA20 HIS 11 HE1 0.62 -0.11 -0.11 -0.04 7.75 8.10 1cfeA20 ASN 12 H 0.19 0.63 -0.14 -0.55 8.53 8.66 1cfeA20 ASN 12 HA 0.12 0.11 0.48 -0.75 4.76 4.71 1cfeA20 ASN 12 HB2 0.09 0.07 0.14 -0.04 2.88 3.14 1cfeA20 ASN 12 HB3 0.08 -0.05 0.07 -0.04 2.79 2.84 1cfeA20 ASN 12 HD21 0.09 -0.07 -0.05 -0.04 7.03 6.96 1cfeA20 ASN 12 HD22 0.12 0.19 0.07 -0.04 7.74 8.08 1cfeA20 ASP 13 H 0.06 0.57 -0.13 -0.55 8.40 8.36 1cfeA20 ASP 13 HA 0.02 -0.02 0.49 -0.75 4.63 4.37 1cfeA20 ASP 13 HB2 0.01 0.13 0.19 -0.04 2.71 3.00 1cfeA20 ASP 13 HB3 -0.00 0.03 0.10 -0.04 2.70 2.79 1cfeA20 ALA 14 H 0.04 0.71 -0.05 -0.55 8.40 8.55 1cfeA20 ALA 14 HA 0.05 -0.04 0.21 -0.75 4.34 3.80 1cfeA20 ALA 14 HB3 0.11 0.04 -0.05 -0.04 1.41 1.47 1cfeA20 ARG 15 H 0.09 0.51 -0.36 -0.55 8.46 8.15 1cfeA20 ARG 15 HA 0.08 0.01 0.47 -0.75 4.34 4.15 1cfeA20 ARG 15 HB2 0.09 -0.03 0.07 -0.04 1.90 1.99 1cfeA20 ARG 15 HB3 0.07 0.11 -0.23 -0.04 1.80 1.72 1cfeA20 ARG 15 HG2 0.08 0.04 -0.06 -0.04 1.67 1.70 1cfeA20 ARG 15 HG3 0.12 0.14 0.02 -0.04 1.67 1.91 1cfeA20 ARG 15 HD2 0.13 -0.21 -0.17 -0.04 3.22 2.93 1cfeA20 ARG 15 HD3 0.09 0.06 -0.20 -0.04 3.22 3.13 1cfeA20 ALA 16 H 0.05 0.62 -0.15 -0.55 8.40 8.37 1cfeA20 ALA 16 HA 0.02 0.00 0.39 -0.75 4.34 4.00 1cfeA20 ALA 16 HB3 0.02 -0.00 0.15 -0.04 1.41 1.53 1cfeA20 GLN 17 H 0.00 0.71 -0.19 -0.55 8.47 8.44 1cfeA20 GLN 17 HA -0.04 -0.05 0.35 -0.75 4.36 3.86 1cfeA20 GLN 17 HB2 -0.07 0.21 0.05 -0.04 2.15 2.31 1cfeA20 GLN 17 HB3 -0.15 -0.07 0.01 -0.04 2.02 1.77 1cfeA20 GLN 17 HG2 -0.07 -0.08 -0.00 -0.04 2.40 2.20 1cfeA20 GLN 17 HG3 -0.04 0.09 -0.01 -0.04 2.39 2.39 1cfeA20 GLN 17 HE21 -0.04 -0.04 -0.23 -0.04 6.97 6.62 1cfeA20 GLN 17 HE22 -0.06 -0.05 -0.15 -0.04 7.69 7.38 1cfeA20 VAL 18 H 0.01 0.45 -0.51 -0.55 8.24 7.64 1cfeA20 VAL 18 HA -0.17 0.10 0.72 -0.75 4.13 4.02 1cfeA20 VAL 18 HB -0.24 -0.09 0.14 -0.04 2.12 1.89 1cfeA20 VAL 18 HG13 0.05 -0.03 -0.18 -0.04 0.97 0.76 1cfeA20 VAL 18 HG23 0.18 0.04 -0.00 -0.04 0.95 1.12 1cfeA20 GLY 19 H -0.02 0.50 -0.21 -0.55 8.43 8.16 1cfeA20 GLY 19 HA2 0.01 0.00 0.30 -0.51 4.01 3.81 1cfeA20 GLY 19 HA3 0.00 -0.08 0.20 -0.51 4.01 3.62 1cfeA20 VAL 20 H 0.04 0.54 -0.27 -0.55 8.24 8.00 1cfeA20 VAL 20 HA 0.05 0.03 0.78 -0.75 4.13 4.24 1cfeA20 VAL 20 HB 0.06 -0.06 0.02 -0.04 2.12 2.11 1cfeA20 VAL 20 HG13 0.05 0.09 0.07 -0.04 0.97 1.14 1cfeA20 VAL 20 HG23 0.11 0.01 -0.05 -0.04 0.95 0.98 1cfeA20 GLY 21 H 0.05 0.05 0.14 -0.55 8.43 8.12 1cfeA20 GLY 21 HA2 0.05 0.02 0.46 -0.51 4.01 4.03 1cfeA20 GLY 21 HA3 0.05 -0.03 0.34 -0.51 4.01 3.86 1cfeA20 PRO 22 HA 0.10 0.13 0.31 -0.51 4.44 4.47 1cfeA20 PRO 22 HB2 0.08 0.06 0.12 -0.04 2.28 2.51 1cfeA20 PRO 22 HB3 0.07 0.01 0.12 -0.04 2.02 2.19 1cfeA20 PRO 22 HG2 0.06 0.00 -0.03 -0.04 2.03 2.02 1cfeA20 PRO 22 HG3 0.05 -0.02 0.05 -0.04 2.03 2.07 1cfeA20 PRO 22 HD2 0.05 0.03 0.18 -0.04 3.68 3.91 1cfeA20 PRO 22 HD3 0.05 0.15 0.20 -0.04 3.65 4.01 1cfeA20 MET 23 H 0.12 0.08 0.17 -0.55 8.47 8.30 1cfeA20 MET 23 HA 0.09 0.15 0.83 -0.75 4.52 4.84 1cfeA20 MET 23 HB2 0.12 -0.03 -0.00 -0.04 2.15 2.20 1cfeA20 MET 23 HB3 0.13 0.24 0.10 -0.04 2.03 2.45 1cfeA20 MET 23 HG2 0.18 0.12 -0.13 -0.04 2.63 2.76 1cfeA20 MET 23 HG3 0.18 -0.15 -0.04 -0.04 2.56 2.51 1cfeA20 MET 23 HE3 0.22 0.04 -0.17 -0.04 2.10 2.15 1cfeA20 SER 24 H 0.09 0.78 0.36 -0.55 8.46 9.14 1cfeA20 SER 24 HA 0.15 0.14 0.83 -0.75 4.49 4.85 1cfeA20 SER 24 HB2 0.10 -0.03 0.11 -0.04 3.95 4.08 1cfeA20 SER 24 HB3 0.07 0.06 -0.03 -0.04 3.93 3.99 1cfeA20 TRP 25 H 0.26 0.16 0.14 -0.55 7.97 7.98 1cfeA20 TRP 25 HA -0.02 0.31 0.79 -0.75 4.62 4.94 1cfeA20 TRP 25 HB2 0.02 -0.01 0.07 -0.04 3.23 3.27 1cfeA20 TRP 25 HB3 0.01 -0.02 0.18 -0.04 3.23 3.35 1cfeA20 TRP 25 HD1 0.01 -0.03 -0.07 -0.04 7.22 7.08 1cfeA20 TRP 25 HE1 0.01 0.02 0.03 -0.04 10.20 10.22 1cfeA20 TRP 25 HE3 -0.01 0.05 -0.14 -0.04 7.59 7.45 1cfeA20 TRP 25 HZ2 0.01 0.14 0.12 -0.04 7.44 7.67 1cfeA20 TRP 25 HZ3 -0.06 0.01 -0.14 -0.04 7.13 6.90 1cfeA20 TRP 25 HH2 -0.24 0.05 0.01 -0.04 7.19 6.96 1cfeA20 ASP 26 H -0.41 0.84 0.37 -0.55 8.40 8.65 1cfeA20 ASP 26 HA -0.12 0.14 0.87 -0.75 4.63 4.76 1cfeA20 ASP 26 HB2 -0.15 0.10 0.10 -0.04 2.71 2.72 1cfeA20 ASP 26 HB3 -0.30 -0.00 0.02 -0.04 2.70 2.38 1cfeA20 ALA 27 H -0.08 0.29 0.16 -0.55 8.40 8.23 1cfeA20 ALA 27 HA -0.12 0.10 0.36 -0.75 4.34 3.92 1cfeA20 ALA 27 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1cfeA20 ASN 28 H -0.13 0.06 -0.28 -0.55 8.53 7.63 1cfeA20 ASN 28 HA -0.07 0.13 0.42 -0.75 4.76 4.49 1cfeA20 ASN 28 HB2 -0.10 0.02 -0.01 -0.04 2.88 2.76 1cfeA20 ASN 28 HB3 -0.06 0.07 0.01 -0.04 2.79 2.77 1cfeA20 ASN 28 HD21 -0.08 -0.08 0.04 -0.04 7.03 6.86 1cfeA20 ASN 28 HD22 -0.04 0.08 0.03 -0.04 7.74 7.77 1cfeA20 LEU 29 H -0.22 0.05 -0.25 -0.55 8.37 7.40 1cfeA20 LEU 29 HA -0.20 0.07 0.33 -0.75 4.35 3.80 1cfeA20 LEU 29 HB2 -0.45 0.14 -0.16 -0.04 1.64 1.13 1cfeA20 LEU 29 HB3 -0.39 0.09 -0.17 -0.04 1.64 1.13 1cfeA20 LEU 29 HG -0.21 -0.09 -0.11 -0.04 1.64 1.19 1cfeA20 LEU 29 HD13 -0.26 0.02 -0.46 -0.04 0.93 0.19 1cfeA20 LEU 29 HD23 -0.18 0.01 -0.20 -0.04 0.89 0.48 1cfeA20 ALA 30 H -0.44 0.45 -0.30 -0.55 8.40 7.57 1cfeA20 ALA 30 HA -0.28 0.00 0.36 -0.75 4.34 3.66 1cfeA20 ALA 30 HB3 -0.23 0.06 0.21 -0.04 1.41 1.40 1cfeA20 SER 31 H -0.08 0.56 -0.10 -0.55 8.46 8.29 1cfeA20 SER 31 HA 0.02 0.01 0.36 -0.75 4.49 4.12 1cfeA20 SER 31 HB2 0.01 -0.03 0.08 -0.04 3.95 3.96 1cfeA20 SER 31 HB3 -0.01 0.09 0.17 -0.04 3.93 4.14 1cfeA20 ARG 32 H -0.07 0.66 -0.19 -0.55 8.46 8.32 1cfeA20 ARG 32 HA 0.01 -0.01 0.35 -0.75 4.34 3.94 1cfeA20 ARG 32 HB2 -0.05 0.00 0.02 -0.04 1.90 1.83 1cfeA20 ARG 32 HB3 -0.09 0.09 0.12 -0.04 1.80 1.87 1cfeA20 ARG 32 HG2 -0.02 0.01 -0.20 -0.04 1.67 1.43 1cfeA20 ARG 32 HG3 0.01 -0.03 -0.03 -0.04 1.67 1.58 1cfeA20 ARG 32 HD2 -0.06 -0.02 -0.08 -0.04 3.22 3.02 1cfeA20 ARG 32 HD3 -0.10 -0.03 -0.09 -0.04 3.22 2.96 1cfeA20 ALA 33 H -0.08 0.70 -0.20 -0.55 8.40 8.28 1cfeA20 ALA 33 HA 0.04 -0.00 0.31 -0.75 4.34 3.93 1cfeA20 ALA 33 HB3 -0.08 0.04 -0.17 -0.04 1.41 1.17 1cfeA20 GLN 34 H 0.04 0.73 -0.16 -0.55 8.47 8.54 1cfeA20 GLN 34 HA 0.13 -0.09 0.31 -0.75 4.36 3.96 1cfeA20 GLN 34 HB2 0.06 0.17 0.21 -0.04 2.15 2.55 1cfeA20 GLN 34 HB3 0.07 -0.02 -0.03 -0.04 2.02 2.00 1cfeA20 GLN 34 HG2 0.13 -0.10 0.18 -0.04 2.40 2.58 1cfeA20 GLN 34 HG3 0.11 -0.00 0.00 -0.04 2.39 2.46 1cfeA20 GLN 34 HE21 0.12 -0.03 0.00 -0.04 6.97 7.02 1cfeA20 GLN 34 HE22 0.11 0.03 -0.03 -0.04 7.69 7.77 1cfeA20 ASN 35 H 0.06 0.70 -0.20 -0.55 8.53 8.55 1cfeA20 ASN 35 HA 0.02 -0.02 0.36 -0.75 4.76 4.37 1cfeA20 ASN 35 HB2 0.04 0.14 0.21 -0.04 2.88 3.23 1cfeA20 ASN 35 HB3 0.02 -0.04 -0.04 -0.04 2.79 2.69 1cfeA20 ASN 35 HD21 0.03 0.34 0.11 -0.04 7.03 7.47 1cfeA20 ASN 35 HD22 0.01 -0.08 -0.01 -0.04 7.74 7.62 1cfeA20 TYR 36 H 0.17 0.70 -0.07 -0.55 8.29 8.54 1cfeA20 TYR 36 HA -0.05 -0.04 0.39 -0.75 4.56 4.10 1cfeA20 TYR 36 HB2 -0.00 0.02 0.12 -0.04 3.06 3.16 1cfeA20 TYR 36 HB3 0.07 0.13 0.19 -0.04 2.98 3.32 1cfeA20 TYR 36 HD2 0.03 0.02 -0.13 -0.04 7.15 7.03 1cfeA20 TYR 36 HE2 -0.28 0.08 -0.03 -0.04 6.85 6.58 1cfeA20 ALA 37 H 0.26 0.71 -0.15 -0.55 8.40 8.67 1cfeA20 ALA 37 HA -0.24 -0.03 0.31 -0.75 4.34 3.62 1cfeA20 ALA 37 HB3 0.23 0.03 0.02 -0.04 1.41 1.64 1cfeA20 ASN 38 H 0.01 0.67 -0.15 -0.55 8.53 8.51 1cfeA20 ASN 38 HA -0.06 -0.05 0.35 -0.75 4.76 4.25 1cfeA20 ASN 38 HB2 -0.01 0.14 0.24 -0.04 2.88 3.22 1cfeA20 ASN 38 HB3 -0.03 -0.06 -0.03 -0.04 2.79 2.63 1cfeA20 ASN 38 HD21 0.06 0.41 0.07 -0.04 7.03 7.53 1cfeA20 ASN 38 HD22 0.07 -0.09 -0.03 -0.04 7.74 7.65 1cfeA20 SER 39 H -0.11 0.75 -0.11 -0.55 8.46 8.44 1cfeA20 SER 39 HA -0.11 -0.02 0.34 -0.75 4.49 3.95 1cfeA20 SER 39 HB2 -0.26 0.13 0.17 -0.04 3.95 3.95 1cfeA20 SER 39 HB3 -0.16 -0.09 0.04 -0.04 3.93 3.69 1cfeA20 ARG 40 H -0.30 0.54 -0.16 -0.55 8.46 7.99 1cfeA20 ARG 40 HA -0.20 0.04 0.38 -0.75 4.34 3.81 1cfeA20 ARG 40 HB2 -0.40 0.12 0.07 -0.04 1.90 1.65 1cfeA20 ARG 40 HB3 -0.22 -0.25 0.19 -0.04 1.80 1.48 1cfeA20 ARG 40 HG2 -0.34 -0.04 -0.03 -0.04 1.67 1.22 1cfeA20 ARG 40 HG3 -0.63 0.28 0.06 -0.04 1.67 1.34 1cfeA20 ARG 40 HD2 -0.55 0.05 -0.05 -0.04 3.22 2.63 1cfeA20 ARG 40 HD3 -0.13 -0.05 -0.02 -0.04 3.22 2.98 1cfeA20 ALA 41 H -0.19 0.51 -0.68 -0.55 8.40 7.50 1cfeA20 ALA 41 HA -0.23 -0.02 0.02 -0.75 4.34 3.36 1cfeA20 ALA 41 HB3 -0.13 0.03 0.07 -0.04 1.41 1.34 1cfeA20 GLY 42 H -0.12 0.19 -0.34 -0.55 8.43 7.62 1cfeA20 GLY 42 HA2 -0.10 0.04 0.42 -0.51 4.01 3.86 1cfeA20 GLY 42 HA3 -0.09 0.02 0.29 -0.51 4.01 3.72 1cfeA20 ASP 43 H -0.12 0.48 -0.12 -0.55 8.40 8.09 1cfeA20 ASP 43 HA -0.10 0.16 0.88 -0.75 4.63 4.81 1cfeA20 ASP 43 HB2 -0.06 0.04 0.10 -0.04 2.71 2.74 1cfeA20 ASP 43 HB3 -0.08 0.02 0.05 -0.04 2.70 2.66 1cfeA20 CYS 44 H -0.12 0.27 0.19 -0.55 8.50 8.29 1cfeA20 CYS 44 HA -0.23 0.06 0.23 -0.75 4.58 3.89 1cfeA20 CYS 44 HB2 -0.23 0.11 -0.41 -0.04 2.97 2.41 1cfeA20 CYS 44 HB3 -0.13 -0.10 -0.03 -0.04 2.97 2.67 1cfeA20 ASN 45 H 0.02 0.06 -0.31 -0.55 8.53 7.74 1cfeA20 ASN 45 HA 0.07 0.13 0.19 -0.75 4.76 4.40 1cfeA20 ASN 45 HB2 -0.01 -0.00 -0.05 -0.04 2.88 2.79 1cfeA20 ASN 45 HB3 0.04 -0.02 0.08 -0.04 2.79 2.84 1cfeA20 ASN 45 HD21 -0.00 -0.00 -0.11 -0.04 7.03 6.88 1cfeA20 ASN 45 HD22 0.02 0.01 -0.08 -0.04 7.74 7.65 1cfeA20 LEU 46 H 0.40 0.58 0.08 -0.55 8.37 8.88 1cfeA20 LEU 46 HA 0.06 0.04 0.14 -0.75 4.35 3.83 1cfeA20 LEU 46 HB2 0.09 0.04 -0.21 -0.04 1.64 1.52 1cfeA20 LEU 46 HB3 0.02 -0.01 0.07 -0.04 1.64 1.68 1cfeA20 LEU 46 HG 0.14 0.02 -0.07 -0.04 1.64 1.69 1cfeA20 LEU 46 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 1cfeA20 LEU 46 HD23 -0.15 -0.01 -0.19 -0.04 0.89 0.50 1cfeA20 ILE 47 H 0.40 -0.01 -0.48 -0.55 8.25 7.61 1cfeA20 ILE 47 HA 0.15 0.15 0.65 -0.75 4.18 4.38 1cfeA20 ILE 47 HB 0.18 -0.05 -0.01 -0.04 1.89 1.97 1cfeA20 ILE 47 HG12 0.05 -0.01 -0.04 -0.04 1.49 1.45 1cfeA20 ILE 47 HG13 0.09 0.24 -0.14 -0.04 1.21 1.36 1cfeA20 ILE 47 HG23 0.11 0.00 -0.07 -0.04 0.93 0.93 1cfeA20 ILE 47 HD13 0.08 -0.06 -0.15 -0.04 0.88 0.71 1cfeA20 HIS 48 H 0.16 0.40 0.17 -0.55 8.41 8.60 1cfeA20 HIS 48 HA 0.09 0.00 0.09 -0.75 4.63 4.06 1cfeA20 HIS 48 HB2 -0.07 0.28 0.35 -0.04 3.26 3.79 1cfeA20 HIS 48 HB3 -0.20 0.01 -0.01 -0.04 3.20 2.96 1cfeA20 HIS 48 HD2 -0.05 -0.03 0.02 -0.04 6.97 6.87 1cfeA20 HIS 48 HE1 -0.42 -0.00 -0.06 -0.04 7.75 7.23 1cfeA20 SER 49 H -0.47 0.16 0.05 -0.55 8.46 7.66 1cfeA20 SER 49 HA -0.29 0.13 0.18 -0.75 4.49 3.76 1cfeA20 SER 49 HB2 -0.17 0.16 0.07 -0.04 3.95 3.97 1cfeA20 SER 49 HB3 -0.15 -0.10 -0.43 -0.04 3.93 3.21 1cfeA20 GLY 50 H -0.05 -0.02 -0.22 -0.55 8.43 7.59 1cfeA20 GLY 50 HA2 -0.03 0.09 0.63 -0.51 4.01 4.20 1cfeA20 GLY 50 HA3 -0.00 -0.03 0.34 -0.51 4.01 3.82 1cfeA20 ALA 51 H -0.11 0.53 -0.18 -0.55 8.40 8.09 1cfeA20 ALA 51 HA -0.18 0.10 0.24 -0.75 4.34 3.75 1cfeA20 ALA 51 HB3 -0.03 0.06 0.04 -0.04 1.41 1.43 1cfeA20 GLY 52 H -0.26 0.74 0.13 -0.55 8.43 8.49 1cfeA20 GLY 52 HA2 -0.22 -0.16 0.48 -0.51 4.01 3.60 1cfeA20 GLY 52 HA3 -0.22 0.05 0.21 -0.51 4.01 3.53 1cfeA20 GLU 53 H -0.28 0.50 -0.60 -0.55 8.60 7.68 1cfeA20 GLU 53 HA -0.11 0.27 1.00 -0.75 4.29 4.70 1cfeA20 GLU 53 HB2 -0.60 -0.16 0.02 -0.04 2.09 1.30 1cfeA20 GLU 53 HB3 -0.37 0.11 0.06 -0.04 1.99 1.74 1cfeA20 GLU 53 HG2 -0.60 -0.03 -0.07 -0.04 2.34 1.59 1cfeA20 GLU 53 HG3 -0.35 0.05 -0.07 -0.04 2.34 1.92 1cfeA20 ASN 54 H -0.18 0.65 0.38 -0.55 8.53 8.83 1cfeA20 ASN 54 HA -0.26 0.11 0.37 -0.75 4.76 4.23 1cfeA20 ASN 54 HB2 -0.78 0.01 0.15 -0.04 2.88 2.22 1cfeA20 ASN 54 HB3 -0.32 0.06 0.07 -0.04 2.79 2.56 1cfeA20 ASN 54 HD21 -0.23 0.03 -0.12 -0.04 7.03 6.67 1cfeA20 ASN 54 HD22 0.18 -0.00 -0.17 -0.04 7.74 7.71 1cfeA20 LEU 55 H -0.40 0.28 0.19 -0.55 8.37 7.90 1cfeA20 LEU 55 HA -0.19 0.20 0.88 -0.75 4.35 4.49 1cfeA20 LEU 55 HB2 -0.23 0.00 -0.12 -0.04 1.64 1.26 1cfeA20 LEU 55 HB3 -0.58 0.07 0.08 -0.04 1.64 1.17 1cfeA20 LEU 55 HG -0.19 -0.16 -0.64 -0.04 1.64 0.60 1cfeA20 LEU 55 HD13 -0.05 0.00 -0.59 -0.04 0.93 0.24 1cfeA20 LEU 55 HD23 -0.20 0.02 -0.06 -0.04 0.89 0.61 1cfeA20 ALA 56 H 0.00 0.68 0.40 -0.55 8.40 8.94 1cfeA20 ALA 56 HA 0.27 0.10 0.72 -0.75 4.34 4.68 1cfeA20 ALA 56 HB3 0.76 0.02 0.01 -0.04 1.41 2.15 1cfeA20 LYS 57 H 0.22 0.23 0.28 -0.55 8.42 8.59 1cfeA20 LYS 57 HA 0.35 0.33 0.79 -0.75 4.32 5.04 1cfeA20 LYS 57 HB2 0.38 0.10 0.07 -0.04 1.87 2.37 1cfeA20 LYS 57 HB3 0.23 -0.01 -0.04 -0.04 1.79 1.94 1cfeA20 LYS 57 HG2 0.12 -0.09 0.05 -0.04 1.46 1.50 1cfeA20 LYS 57 HG3 0.09 0.01 -0.17 -0.04 1.46 1.36 1cfeA20 LYS 57 HD2 0.16 -0.02 -0.05 -0.04 1.69 1.74 1cfeA20 LYS 57 HD3 0.14 -0.03 -0.03 -0.04 1.68 1.71 1cfeA20 LYS 57 HE2 0.32 -0.06 -0.03 -0.04 2.99 3.18 1cfeA20 LYS 57 HE3 0.53 0.03 -0.04 -0.04 2.99 3.47 1cfeA20 GLY 58 H 0.35 0.13 0.07 -0.55 8.43 8.43 1cfeA20 GLY 58 HA2 -0.34 0.14 0.47 -0.51 4.01 3.78 1cfeA20 GLY 58 HA3 -0.11 -0.06 0.34 -0.51 4.01 3.67 1cfeA20 GLY 59 H 0.26 0.09 -0.14 -0.55 8.43 8.10 1cfeA20 GLY 59 HA2 0.23 0.06 0.21 -0.51 4.01 4.00 1cfeA20 GLY 59 HA3 -0.43 0.19 0.56 -0.51 4.01 3.82 1cfeA20 GLY 60 H 0.02 0.18 -0.03 -0.55 8.43 8.06 1cfeA20 GLY 60 HA2 0.19 0.14 0.65 -0.51 4.01 4.48 1cfeA20 GLY 60 HA3 0.07 0.07 0.34 -0.51 4.01 3.98 1cfeA20 ASP 61 H 0.48 0.36 0.05 -0.55 8.40 8.73 1cfeA20 ASP 61 HA -1.20 0.04 0.29 -0.75 4.63 3.00 1cfeA20 ASP 61 HB2 -0.38 0.02 0.06 -0.04 2.71 2.37 1cfeA20 ASP 61 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 1cfeA20 PHE 62 H -0.55 0.12 -0.15 -0.55 8.34 7.20 1cfeA20 PHE 62 HA -0.12 0.21 0.24 -0.75 4.62 4.20 1cfeA20 PHE 62 HB2 0.13 -0.18 -0.07 -0.04 3.15 2.98 1cfeA20 PHE 62 HB3 0.12 0.07 -0.05 -0.04 3.06 3.16 1cfeA20 PHE 62 HD2 0.08 0.05 -0.13 -0.04 7.28 7.24 1cfeA20 PHE 62 HE2 0.03 -0.01 -0.04 -0.04 7.38 7.33 1cfeA20 PHE 62 HZ -0.05 0.07 -0.21 -0.04 7.32 7.10 1cfeA20 THR 63 H -0.32 0.49 -0.72 -0.55 8.28 7.17 1cfeA20 THR 63 HA -0.30 0.03 0.18 -0.75 4.39 3.54 1cfeA20 THR 63 HB -0.27 -0.00 -0.04 -0.04 4.32 3.96 1cfeA20 THR 63 HG23 -0.18 0.05 0.00 -0.04 1.22 1.06 1cfeA20 GLY 64 H -0.46 -0.07 0.16 -0.55 8.43 7.52 1cfeA20 GLY 64 HA2 -0.26 0.07 0.21 -0.51 4.01 3.52 1cfeA20 GLY 64 HA3 -0.60 0.15 0.58 -0.51 4.01 3.64 1cfeA20 ARG 65 H -0.44 0.76 0.24 -0.55 8.46 8.47 1cfeA20 ARG 65 HA -0.27 0.09 0.26 -0.75 4.34 3.66 1cfeA20 ARG 65 HB2 -0.27 0.10 0.17 -0.04 1.90 1.86 1cfeA20 ARG 65 HB3 -0.23 -0.02 0.08 -0.04 1.80 1.60 1cfeA20 ARG 65 HG2 -0.15 -0.01 -0.02 -0.04 1.67 1.44 1cfeA20 ARG 65 HG3 -0.15 0.12 -0.00 -0.04 1.67 1.60 1cfeA20 ARG 65 HD2 -0.15 -0.01 0.02 -0.04 3.22 3.04 1cfeA20 ARG 65 HD3 -0.12 0.02 -0.01 -0.04 3.22 3.06 1cfeA20 ALA 66 H -0.38 0.05 -0.13 -0.55 8.40 7.39 1cfeA20 ALA 66 HA -0.22 0.08 0.32 -0.75 4.34 3.77 1cfeA20 ALA 66 HB3 -0.34 0.04 -0.01 -0.04 1.41 1.06 1cfeA20 ALA 67 H -0.61 0.19 -0.50 -0.55 8.40 6.93 1cfeA20 ALA 67 HA -0.13 0.07 0.40 -0.75 4.34 3.93 1cfeA20 ALA 67 HB3 -0.09 0.04 0.03 -0.04 1.41 1.36 1cfeA20 VAL 68 H -0.64 0.38 -0.11 -0.55 8.24 7.33 1cfeA20 VAL 68 HA -1.76 0.04 0.37 -0.75 4.13 2.02 1cfeA20 VAL 68 HB -0.23 0.07 0.12 -0.04 2.12 2.04 1cfeA20 VAL 68 HG13 -0.19 0.01 -0.11 -0.04 0.97 0.64 1cfeA20 VAL 68 HG23 0.08 0.02 0.01 -0.04 0.95 1.02 1cfeA20 GLN 69 H -0.35 0.58 -0.11 -0.55 8.47 8.05 1cfeA20 GLN 69 HA -0.13 0.02 0.33 -0.75 4.36 3.82 1cfeA20 GLN 69 HB2 -0.19 0.03 0.12 -0.04 2.15 2.08 1cfeA20 GLN 69 HB3 -0.11 -0.01 -0.01 -0.04 2.02 1.85 1cfeA20 GLN 69 HG2 -0.15 -0.02 0.02 -0.04 2.40 2.20 1cfeA20 GLN 69 HG3 -0.15 -0.09 -0.15 -0.04 2.39 1.96 1cfeA20 GLN 69 HE21 -0.08 -0.02 -0.05 -0.04 6.97 6.78 1cfeA20 GLN 69 HE22 -0.07 0.02 -0.03 -0.04 7.69 7.56 1cfeA20 LEU 70 H -0.35 0.43 -0.49 -0.55 8.37 7.42 1cfeA20 LEU 70 HA -0.01 0.01 0.41 -0.75 4.35 4.01 1cfeA20 LEU 70 HB2 0.08 -0.02 0.10 -0.04 1.64 1.75 1cfeA20 LEU 70 HB3 -0.08 0.14 0.26 -0.04 1.64 1.91 1cfeA20 LEU 70 HG 0.15 -0.03 0.04 -0.04 1.64 1.77 1cfeA20 LEU 70 HD13 0.27 -0.01 -0.13 -0.04 0.93 1.02 1cfeA20 LEU 70 HD23 0.07 -0.02 0.06 -0.04 0.89 0.95 1cfeA20 TRP 71 H -0.60 0.53 -0.03 -0.55 7.97 7.32 1cfeA20 TRP 71 HA -0.00 -0.01 0.51 -0.75 4.62 4.36 1cfeA20 TRP 71 HB2 0.05 0.14 0.10 -0.04 3.23 3.48 1cfeA20 TRP 71 HB3 0.09 -0.13 -0.02 -0.04 3.23 3.12 1cfeA20 TRP 71 HD1 -0.08 -0.07 -0.03 -0.04 7.22 7.00 1cfeA20 TRP 71 HE1 0.09 -0.06 -0.02 -0.04 10.20 10.16 1cfeA20 TRP 71 HE3 0.14 0.04 -0.09 -0.04 7.59 7.64 1cfeA20 TRP 71 HZ2 0.16 -0.03 -0.35 -0.04 7.44 7.18 1cfeA20 TRP 71 HZ3 0.47 0.01 -0.15 -0.04 7.13 7.42 1cfeA20 TRP 71 HH2 0.20 -0.04 -0.28 -0.04 7.19 7.03 1cfeA20 VAL 72 H 0.04 0.59 -0.23 -0.55 8.24 8.08 1cfeA20 VAL 72 HA 0.18 -0.00 0.36 -0.75 4.13 3.92 1cfeA20 VAL 72 HB -0.01 0.07 0.04 -0.04 2.12 2.17 1cfeA20 VAL 72 HG13 0.03 -0.01 -0.02 -0.04 0.97 0.93 1cfeA20 VAL 72 HG23 0.05 0.03 -0.11 -0.04 0.95 0.88 1cfeA20 SER 73 H 0.08 0.41 -0.70 -0.55 8.46 7.70 1cfeA20 SER 73 HA 0.03 0.01 0.44 -0.75 4.49 4.21 1cfeA20 SER 73 HB2 0.04 -0.10 0.17 -0.04 3.95 4.01 1cfeA20 SER 73 HB3 0.04 0.02 0.21 -0.04 3.93 4.15 1cfeA20 GLU 74 H 0.15 0.32 -0.51 -0.55 8.60 8.02 1cfeA20 GLU 74 HA 0.13 0.00 0.46 -0.75 4.29 4.12 1cfeA20 GLU 74 HB2 0.28 0.07 0.13 -0.04 2.09 2.53 1cfeA20 GLU 74 HB3 0.32 -0.09 0.26 -0.04 1.99 2.44 1cfeA20 GLU 74 HG2 0.21 0.06 0.12 -0.04 2.34 2.69 1cfeA20 GLU 74 HG3 0.30 -0.06 0.21 -0.04 2.34 2.75 1cfeA20 ARG 75 H 0.03 0.55 -0.63 -0.55 8.46 7.85 1cfeA20 ARG 75 HA -0.07 0.06 0.61 -0.75 4.34 4.19 1cfeA20 ARG 75 HB2 -0.09 0.11 0.09 -0.04 1.90 1.97 1cfeA20 ARG 75 HB3 -0.05 0.00 0.12 -0.04 1.80 1.83 1cfeA20 ARG 75 HG2 -0.13 -0.00 -0.08 -0.04 1.67 1.42 1cfeA20 ARG 75 HG3 -0.33 -0.01 0.07 -0.04 1.67 1.36 1cfeA20 ARG 75 HD2 -0.20 -0.01 -0.01 -0.04 3.22 2.96 1cfeA20 ARG 75 HD3 -0.19 0.01 -0.00 -0.04 3.22 3.00 1cfeA20 PRO 76 HA 0.03 0.07 0.50 -0.51 4.44 4.52 1cfeA20 PRO 76 HB2 0.06 0.02 -0.06 -0.04 2.28 2.26 1cfeA20 PRO 76 HB3 0.03 0.01 0.12 -0.04 2.02 2.15 1cfeA20 PRO 76 HG2 0.06 -0.05 0.11 -0.04 2.03 2.12 1cfeA20 PRO 76 HG3 0.04 0.04 0.12 -0.04 2.03 2.19 1cfeA20 PRO 76 HD2 0.02 0.22 0.33 -0.04 3.68 4.21 1cfeA20 PRO 76 HD3 0.01 0.09 0.17 -0.04 3.65 3.88 1cfeA20 SER 77 H 0.10 0.08 -0.56 -0.55 8.46 7.54 1cfeA20 SER 77 HA 0.14 0.03 0.38 -0.75 4.49 4.28 1cfeA20 SER 77 HB2 0.28 -0.12 0.11 -0.04 3.95 4.17 1cfeA20 SER 77 HB3 0.15 -0.01 0.10 -0.04 3.93 4.14 1cfeA20 TYR 78 H 0.13 0.55 -0.33 -0.55 8.29 8.10 1cfeA20 TYR 78 HA 0.06 -0.08 0.64 -0.75 4.56 4.42 1cfeA20 TYR 78 HB2 -0.27 0.15 0.26 -0.04 3.06 3.17 1cfeA20 TYR 78 HB3 -0.11 0.01 -0.00 -0.04 2.98 2.84 1cfeA20 TYR 78 HD2 -0.42 0.05 -0.14 -0.04 7.15 6.60 1cfeA20 TYR 78 HE2 -0.21 0.01 -0.11 -0.04 6.85 6.51 1cfeA20 ASN 79 H 0.41 0.14 0.15 -0.55 8.53 8.69 1cfeA20 ASN 79 HA 0.17 0.25 0.90 -0.75 4.76 5.32 1cfeA20 ASN 79 HB2 0.15 0.02 -0.25 -0.04 2.88 2.75 1cfeA20 ASN 79 HB3 0.17 0.10 -0.23 -0.04 2.79 2.79 1cfeA20 ASN 79 HD21 0.08 0.11 -0.01 -0.04 7.03 7.17 1cfeA20 ASN 79 HD22 0.06 -0.02 -0.00 -0.04 7.74 7.74 1cfeA20 TYR 80 H 0.27 0.62 0.17 -0.55 8.29 8.80 1cfeA20 TYR 80 HA -0.13 -0.06 0.33 -0.75 4.56 3.95 1cfeA20 TYR 80 HB2 0.28 0.00 -0.20 -0.04 3.06 3.10 1cfeA20 TYR 80 HB3 0.09 0.23 0.20 -0.04 2.98 3.46 1cfeA20 TYR 80 HD2 -0.52 -0.03 -0.03 -0.04 7.15 6.54 1cfeA20 TYR 80 HE2 -0.16 -0.03 0.00 -0.04 6.85 6.63 1cfeA20 ALA 81 H 0.07 0.19 -0.53 -0.55 8.40 7.58 1cfeA20 ALA 81 HA -0.12 0.14 0.43 -0.75 4.34 4.04 1cfeA20 ALA 81 HB3 -0.00 0.01 0.05 -0.04 1.41 1.43 1cfeA20 THR 82 H -0.03 0.03 -0.26 -0.55 8.28 7.48 1cfeA20 THR 82 HA -0.09 0.21 0.70 -0.75 4.39 4.45 1cfeA20 THR 82 HB -0.03 0.04 0.12 -0.04 4.32 4.40 1cfeA20 THR 82 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.10 1cfeA20 ASN 83 H -0.29 0.52 -0.93 -0.55 8.53 7.29 1cfeA20 ASN 83 HA -0.53 0.10 0.31 -0.75 4.76 3.88 1cfeA20 ASN 83 HB2 -0.35 0.06 0.01 -0.04 2.88 2.56 1cfeA20 ASN 83 HB3 -0.19 0.02 -0.20 -0.04 2.79 2.38 1cfeA20 ASN 83 HD21 -0.38 0.08 0.06 -0.04 7.03 6.75 1cfeA20 ASN 83 HD22 -0.17 -0.23 0.04 -0.04 7.74 7.35 1cfeA20 GLN 84 H -0.01 -0.04 -0.20 -0.55 8.47 7.67 1cfeA20 GLN 84 HA 0.16 0.12 0.70 -0.75 4.36 4.58 1cfeA20 GLN 84 HB2 0.04 -0.02 -0.15 -0.04 2.15 1.97 1cfeA20 GLN 84 HB3 0.07 -0.07 0.08 -0.04 2.02 2.05 1cfeA20 GLN 84 HG2 -0.03 0.25 -0.22 -0.04 2.40 2.37 1cfeA20 GLN 84 HG3 -0.01 0.00 -0.06 -0.04 2.39 2.28 1cfeA20 GLN 84 HE21 0.01 0.14 0.12 -0.04 6.97 7.20 1cfeA20 GLN 84 HE22 0.01 -0.08 0.05 -0.04 7.69 7.63 1cfeA20 CYS 85 H 0.16 0.11 0.10 -0.55 8.50 8.32 1cfeA20 CYS 85 HA 0.37 0.08 0.73 -0.75 4.58 5.01 1cfeA20 CYS 85 HB2 0.09 0.02 -0.03 -0.04 2.97 3.00 1cfeA20 CYS 85 HB3 0.18 0.14 0.10 -0.04 2.97 3.36 1cfeA20 VAL 86 H 0.20 0.72 0.14 -0.55 8.24 8.76 1cfeA20 VAL 86 HA 0.10 -0.02 0.45 -0.75 4.13 3.89 1cfeA20 VAL 86 HB 0.12 -0.00 -0.03 -0.04 2.12 2.16 1cfeA20 VAL 86 HG13 0.07 -0.03 -0.39 -0.04 0.97 0.57 1cfeA20 VAL 86 HG23 0.10 0.05 -0.18 -0.04 0.95 0.88 1cfeA20 GLY 87 H 0.05 0.08 0.05 -0.55 8.43 8.07 1cfeA20 GLY 87 HA2 0.04 0.12 0.43 -0.51 4.01 4.09 1cfeA20 GLY 87 HA3 0.03 -0.01 0.32 -0.51 4.01 3.84 1cfeA20 GLY 88 H 0.04 0.06 -0.00 -0.55 8.43 7.98 1cfeA20 GLY 88 HA2 0.03 0.12 0.40 -0.51 4.01 4.05 1cfeA20 GLY 88 HA3 0.03 -0.01 0.36 -0.51 4.01 3.88 1cfeA20 LYS 89 H 0.05 0.82 0.26 -0.55 8.42 8.99 1cfeA20 LYS 89 HA 0.05 0.05 0.41 -0.75 4.32 4.08 1cfeA20 LYS 89 HB2 0.08 0.01 -0.44 -0.04 1.87 1.49 1cfeA20 LYS 89 HB3 0.09 0.04 0.03 -0.04 1.79 1.91 1cfeA20 LYS 89 HG2 0.06 0.22 0.10 -0.04 1.46 1.79 1cfeA20 LYS 89 HG3 0.08 0.02 -0.22 -0.04 1.46 1.30 1cfeA20 LYS 89 HD2 0.06 0.00 -0.09 -0.04 1.69 1.63 1cfeA20 LYS 89 HD3 0.09 -0.04 -0.12 -0.04 1.68 1.57 1cfeA20 LYS 89 HE2 0.07 -0.02 0.03 -0.04 2.99 3.04 1cfeA20 LYS 89 HE3 0.07 -0.12 0.15 -0.04 2.99 3.06 1cfeA20 LYS 90 H 0.08 0.41 0.24 -0.55 8.42 8.60 1cfeA20 LYS 90 HA 0.05 0.14 0.47 -0.75 4.32 4.23 1cfeA20 LYS 90 HB2 0.07 0.02 0.09 -0.04 1.87 2.00 1cfeA20 LYS 90 HB3 0.05 -0.07 0.12 -0.04 1.79 1.85 1cfeA20 LYS 90 HG2 0.03 0.04 0.17 -0.04 1.46 1.66 1cfeA20 LYS 90 HG3 0.04 0.03 -0.27 -0.04 1.46 1.22 1cfeA20 LYS 90 HD2 0.03 0.02 0.00 -0.04 1.69 1.70 1cfeA20 LYS 90 HD3 0.04 -0.00 -0.02 -0.04 1.68 1.66 1cfeA20 LYS 90 HE2 0.05 -0.00 0.01 -0.04 2.99 3.00 1cfeA20 LYS 90 HE3 0.02 -0.05 0.05 -0.04 2.99 2.97 1cfeA20 CYS 91 H 0.03 0.00 0.19 -0.55 8.50 8.18 1cfeA20 CYS 91 HA 0.20 0.21 0.84 -0.75 4.58 5.08 1cfeA20 CYS 91 HB2 0.12 0.02 -0.00 -0.04 2.97 3.06 1cfeA20 CYS 91 HB3 0.17 0.16 -0.18 -0.04 2.97 3.07 1cfeA20 ARG 92 H -0.04 0.03 0.20 -0.55 8.46 8.10 1cfeA20 ARG 92 HA -0.13 0.08 0.46 -0.75 4.34 4.00 1cfeA20 ARG 92 HB2 -0.10 -0.07 0.06 -0.04 1.90 1.75 1cfeA20 ARG 92 HB3 -0.42 0.08 0.01 -0.04 1.80 1.43 1cfeA20 ARG 92 HG2 -0.12 -0.01 0.12 -0.04 1.67 1.62 1cfeA20 ARG 92 HG3 -0.19 0.05 0.05 -0.04 1.67 1.54 1cfeA20 ARG 92 HD2 -0.35 0.02 -0.16 -0.04 3.22 2.69 1cfeA20 ARG 92 HD3 -0.17 -0.02 0.10 -0.04 3.22 3.09 1cfeA20 HIS 93 H 0.04 0.28 0.21 -0.55 8.41 8.39 1cfeA20 HIS 93 HA -0.11 0.09 0.53 -0.75 4.63 4.38 1cfeA20 HIS 93 HB2 0.13 0.11 0.22 -0.04 3.26 3.69 1cfeA20 HIS 93 HB3 -0.03 -0.01 0.09 -0.04 3.20 3.21 1cfeA20 HIS 93 HD2 -0.32 -0.02 0.09 -0.04 6.97 6.67 1cfeA20 HIS 93 HE1 0.01 0.01 0.02 -0.04 7.75 7.74 1cfeA20 TYR 94 H 0.21 0.52 0.15 -0.55 8.29 8.63 1cfeA20 TYR 94 HA 0.09 0.04 0.15 -0.75 4.56 4.09 1cfeA20 TYR 94 HB2 0.06 0.03 -0.03 -0.04 3.06 3.08 1cfeA20 TYR 94 HB3 0.07 0.09 0.13 -0.04 2.98 3.23 1cfeA20 TYR 94 HD2 -0.32 -0.01 -0.14 -0.04 7.15 6.65 1cfeA20 TYR 94 HE2 -0.76 0.09 -0.22 -0.04 6.85 5.92 1cfeA20 THR 95 H -0.43 0.12 -0.62 -0.55 8.28 6.80 1cfeA20 THR 95 HA -0.51 0.06 0.23 -0.75 4.39 3.41 1cfeA20 THR 95 HB 0.10 -0.03 0.00 -0.04 4.32 4.35 1cfeA20 THR 95 HG23 -0.35 -0.02 -0.12 -0.04 1.22 0.69 1cfeA20 GLN 96 H -0.08 0.36 -0.32 -0.55 8.47 7.89 1cfeA20 GLN 96 HA -0.11 -0.06 0.27 -0.75 4.36 3.71 1cfeA20 GLN 96 HB2 -0.31 -0.05 -0.01 -0.04 2.15 1.74 1cfeA20 GLN 96 HB3 -0.19 0.17 0.05 -0.04 2.02 2.00 1cfeA20 GLN 96 HG2 -0.56 -0.01 -0.30 -0.04 2.40 1.48 1cfeA20 GLN 96 HG3 -1.16 0.04 -0.34 -0.04 2.39 0.89 1cfeA20 GLN 96 HE21 -0.56 0.13 0.05 -0.04 6.97 6.54 1cfeA20 GLN 96 HE22 -0.54 -0.02 -0.06 -0.04 7.69 7.04 1cfeA20 VAL 97 H 0.04 0.26 -0.30 -0.55 8.24 7.69 1cfeA20 VAL 97 HA 0.08 0.01 0.31 -0.75 4.13 3.77 1cfeA20 VAL 97 HB 0.14 0.07 0.02 -0.04 2.12 2.30 1cfeA20 VAL 97 HG13 -0.32 -0.01 -0.12 -0.04 0.97 0.48 1cfeA20 VAL 97 HG23 0.34 0.01 -0.12 -0.04 0.95 1.14 1cfeA20 VAL 98 H 0.04 0.53 -0.24 -0.55 8.24 8.02 1cfeA20 VAL 98 HA 0.07 0.12 0.41 -0.75 4.13 3.98 1cfeA20 VAL 98 HB -0.06 -0.03 -0.12 -0.04 2.12 1.86 1cfeA20 VAL 98 HG13 -0.53 -0.02 -0.24 -0.04 0.97 0.14 1cfeA20 VAL 98 HG23 0.02 -0.03 -0.25 -0.04 0.95 0.65 1cfeA20 TRP 99 H 0.21 0.16 -0.56 -0.55 7.97 7.24 1cfeA20 TRP 99 HA -0.05 -0.10 0.13 -0.75 4.62 3.86 1cfeA20 TRP 99 HB2 -0.13 -0.01 0.15 -0.04 3.23 3.21 1cfeA20 TRP 99 HB3 -0.07 0.07 0.06 -0.04 3.23 3.25 1cfeA20 TRP 99 HD1 0.00 0.04 -0.67 -0.04 7.22 6.56 1cfeA20 TRP 99 HE1 0.06 0.23 -0.18 -0.04 10.20 10.26 1cfeA20 TRP 99 HE3 -0.12 0.14 -0.38 -0.04 7.59 7.19 1cfeA20 TRP 99 HZ2 0.19 0.17 -0.05 -0.04 7.44 7.71 1cfeA20 TRP 99 HZ3 -0.07 0.02 -0.10 -0.04 7.13 6.94 1cfeA20 TRP 99 HH2 0.03 0.09 -0.22 -0.04 7.19 7.05 1cfeA20 ARG 100 H -0.24 0.70 0.35 -0.55 8.46 8.72 1cfeA20 ARG 100 HA 0.03 0.10 0.55 -0.75 4.34 4.26 1cfeA20 ARG 100 HB2 -0.06 0.03 0.27 -0.04 1.90 2.10 1cfeA20 ARG 100 HB3 -0.22 0.02 0.18 -0.04 1.80 1.75 1cfeA20 ARG 100 HG2 -0.04 -0.04 0.00 -0.04 1.67 1.55 1cfeA20 ARG 100 HG3 -0.01 -0.05 -0.17 -0.04 1.67 1.40 1cfeA20 ARG 100 HD2 0.03 0.04 0.15 -0.04 3.22 3.39 1cfeA20 ARG 100 HD3 0.02 0.02 0.12 -0.04 3.22 3.34 1cfeA20 ASN 101 H -0.41 0.21 -0.09 -0.55 8.53 7.70 1cfeA20 ASN 101 HA 0.11 0.05 0.09 -0.75 4.76 4.25 1cfeA20 ASN 101 HB2 0.04 0.06 0.04 -0.04 2.88 2.98 1cfeA20 ASN 101 HB3 0.24 -0.05 0.15 -0.04 2.79 3.10 1cfeA20 ASN 101 HD21 -0.23 0.24 -0.04 -0.04 7.03 6.95 1cfeA20 ASN 101 HD22 -0.06 -0.08 -0.01 -0.04 7.74 7.55 1cfeA20 SER 102 H 0.26 0.71 -0.59 -0.55 8.46 8.29 1cfeA20 SER 102 HA 0.12 0.03 0.34 -0.75 4.49 4.24 1cfeA20 SER 102 HB2 0.22 0.08 -0.03 -0.04 3.95 4.18 1cfeA20 SER 102 HB3 0.09 -0.14 -0.09 -0.04 3.93 3.75 1cfeA20 VAL 103 H 0.07 0.13 0.25 -0.55 8.24 8.14 1cfeA20 VAL 103 HA 0.09 0.29 0.84 -0.75 4.13 4.60 1cfeA20 VAL 103 HB 0.05 -0.08 0.14 -0.04 2.12 2.19 1cfeA20 VAL 103 HG13 0.07 0.06 0.02 -0.04 0.97 1.07 1cfeA20 VAL 103 HG23 0.03 -0.02 0.05 -0.04 0.95 0.97 1cfeA20 ARG 104 H 0.02 0.41 0.18 -0.55 8.46 8.52 1cfeA20 ARG 104 HA -0.04 0.02 0.66 -0.75 4.34 4.23 1cfeA20 ARG 104 HB2 -0.08 -0.00 0.20 -0.04 1.90 1.99 1cfeA20 ARG 104 HB3 -0.12 -0.14 0.02 -0.04 1.80 1.52 1cfeA20 ARG 104 HG2 -0.03 -0.02 -0.04 -0.04 1.67 1.53 1cfeA20 ARG 104 HG3 -0.02 0.10 0.04 -0.04 1.67 1.76 1cfeA20 ARG 104 HD2 -0.04 0.03 -0.07 -0.04 3.22 3.10 1cfeA20 ARG 104 HD3 -0.07 -0.05 -0.17 -0.04 3.22 2.89 1cfeA20 LEU 105 H -0.12 0.41 0.41 -0.55 8.37 8.52 1cfeA20 LEU 105 HA -0.31 0.30 0.89 -0.75 4.35 4.48 1cfeA20 LEU 105 HB2 0.04 0.10 -0.10 -0.04 1.64 1.64 1cfeA20 LEU 105 HB3 0.04 -0.09 0.02 -0.04 1.64 1.57 1cfeA20 LEU 105 HG -0.00 0.13 -0.05 -0.04 1.64 1.68 1cfeA20 LEU 105 HD13 -0.10 -0.02 -0.21 -0.04 0.93 0.55 1cfeA20 LEU 105 HD23 -0.47 -0.01 -0.12 -0.04 0.89 0.25 1cfeA20 GLY 106 H -0.69 0.75 0.31 -0.55 8.43 8.25 1cfeA20 GLY 106 HA2 -2.27 0.06 0.45 -0.51 4.01 1.74 1cfeA20 GLY 106 HA3 -0.89 -0.11 0.25 -0.51 4.01 2.75 1cfeA20 CYS 107 H -0.47 0.20 0.24 -0.55 8.50 7.92 1cfeA20 CYS 107 HA -0.24 0.19 0.90 -0.75 4.58 4.68 1cfeA20 CYS 107 HB2 -0.55 -0.06 0.00 -0.04 2.97 2.32 1cfeA20 CYS 107 HB3 -0.53 0.14 0.17 -0.04 2.97 2.71 1cfeA20 GLY 108 H 0.05 0.74 0.37 -0.55 8.43 9.05 1cfeA20 GLY 108 HA2 0.20 0.07 0.68 -0.51 4.01 4.45 1cfeA20 GLY 108 HA3 0.15 0.01 0.15 -0.51 4.01 3.80 1cfeA20 ARG 109 H 0.25 0.18 0.08 -0.55 8.46 8.42 1cfeA20 ARG 109 HA 0.41 0.32 0.79 -0.75 4.34 5.11 1cfeA20 ARG 109 HB2 0.35 0.00 -0.15 -0.04 1.90 2.06 1cfeA20 ARG 109 HB3 0.28 -0.02 0.11 -0.04 1.80 2.13 1cfeA20 ARG 109 HG2 0.58 -0.04 -0.26 -0.04 1.67 1.92 1cfeA20 ARG 109 HG3 0.48 -0.01 -0.34 -0.04 1.67 1.76 1cfeA20 ARG 109 HD2 -0.10 0.08 -0.21 -0.04 3.22 2.95 1cfeA20 ARG 109 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1cfeA20 ALA 110 H 0.37 0.69 0.13 -0.55 8.40 9.05 1cfeA20 ALA 110 HA 0.17 0.10 0.77 -0.75 4.34 4.64 1cfeA20 ALA 110 HB3 0.01 0.02 -0.17 -0.04 1.41 1.23 1cfeA20 ARG 111 H -0.04 0.17 0.10 -0.55 8.46 8.14 1cfeA20 ARG 111 HA -0.54 0.14 0.72 -0.75 4.34 3.90 1cfeA20 ARG 111 HB2 -1.21 -0.07 0.12 -0.04 1.90 0.71 1cfeA20 ARG 111 HB3 -0.50 -0.02 0.14 -0.04 1.80 1.38 1cfeA20 ARG 111 HG2 -2.70 0.05 0.16 -0.04 1.67 -0.86 1cfeA20 ARG 111 HG3 -1.66 -0.11 0.05 -0.04 1.67 -0.09 1cfeA20 ARG 111 HD2 -0.46 0.25 -0.01 -0.04 3.22 2.97 1cfeA20 ARG 111 HD3 -0.50 -0.05 0.05 -0.04 3.22 2.68 1cfeA20 CYS 112 H -0.19 0.29 -0.01 -0.55 8.50 8.04 1cfeA20 CYS 112 HA -0.17 0.21 0.71 -0.75 4.58 4.58 1cfeA20 CYS 112 HB2 -0.10 -0.19 -0.15 -0.04 2.97 2.49 1cfeA20 CYS 112 HB3 -0.16 0.13 0.04 -0.04 2.97 2.93 1cfeA20 ASN 113 H -0.18 0.35 0.09 -0.55 8.53 8.25 1cfeA20 ASN 113 HA -0.24 0.11 0.48 -0.75 4.76 4.37 1cfeA20 ASN 113 HB2 -0.19 0.04 0.24 -0.04 2.88 2.93 1cfeA20 ASN 113 HB3 -0.23 0.01 0.09 -0.04 2.79 2.61 1cfeA20 ASN 113 HD21 -0.12 0.10 0.16 -0.04 7.03 7.13 1cfeA20 ASN 113 HD22 -0.09 -0.06 0.09 -0.04 7.74 7.63 1cfeA20 ASN 114 H -0.28 0.27 0.13 -0.55 8.53 8.11 1cfeA20 ASN 114 HA -1.16 0.19 0.63 -0.75 4.76 3.66 1cfeA20 ASN 114 HB2 -0.42 0.02 0.08 -0.04 2.88 2.52 1cfeA20 ASN 114 HB3 -0.33 -0.01 0.06 -0.04 2.79 2.47 1cfeA20 ASN 114 HD21 -0.14 -0.02 0.06 -0.04 7.03 6.90 1cfeA20 ASN 114 HD22 -0.07 -0.13 -0.15 -0.04 7.74 7.35 1cfeA20 GLY 115 H -0.13 0.07 -0.10 -0.55 8.43 7.72 1cfeA20 GLY 115 HA2 0.25 0.07 0.55 -0.51 4.01 4.38 1cfeA20 GLY 115 HA3 0.20 0.05 0.23 -0.51 4.01 3.98 1cfeA20 TRP 116 H -0.19 0.14 -1.05 -0.55 7.97 6.32 1cfeA20 TRP 116 HA -0.11 0.28 0.29 -0.75 4.62 4.33 1cfeA20 TRP 116 HB2 0.07 0.04 -0.44 -0.04 3.23 2.87 1cfeA20 TRP 116 HB3 0.09 -0.20 -0.46 -0.04 3.23 2.62 1cfeA20 TRP 116 HD1 -0.04 -0.05 0.11 -0.04 7.22 7.20 1cfeA20 TRP 116 HE1 -0.00 -0.07 0.07 -0.04 10.20 10.15 1cfeA20 TRP 116 HE3 0.04 -0.02 -0.05 -0.04 7.59 7.51 1cfeA20 TRP 116 HZ2 0.01 -0.06 0.03 -0.04 7.44 7.38 1cfeA20 TRP 116 HZ3 0.02 -0.05 0.01 -0.04 7.13 7.07 1cfeA20 TRP 116 HH2 0.01 -0.05 0.02 -0.04 7.19 7.12 1cfeA20 TRP 117 H 0.51 0.37 0.19 -0.55 7.97 8.49 1cfeA20 TRP 117 HA 0.26 0.14 0.53 -0.75 4.62 4.79 1cfeA20 TRP 117 HB2 0.31 -0.14 0.01 -0.04 3.23 3.36 1cfeA20 TRP 117 HB3 0.30 0.05 -0.13 -0.04 3.23 3.42 1cfeA20 TRP 117 HD1 0.16 -0.22 -0.38 -0.04 7.22 6.74 1cfeA20 TRP 117 HE1 0.11 0.02 0.08 -0.04 10.20 10.37 1cfeA20 TRP 117 HE3 0.18 0.03 -0.38 -0.04 7.59 7.38 1cfeA20 TRP 117 HZ2 0.08 0.01 0.03 -0.04 7.44 7.52 1cfeA20 TRP 117 HZ3 0.11 0.09 -0.11 -0.04 7.13 7.18 1cfeA20 TRP 117 HH2 0.07 0.02 0.01 -0.04 7.19 7.24 1cfeA20 PHE 118 H 0.43 0.62 -0.07 -0.55 8.34 8.77 1cfeA20 PHE 118 HA 0.29 0.37 0.69 -0.75 4.62 5.21 1cfeA20 PHE 118 HB2 0.13 -0.08 0.06 -0.04 3.15 3.22 1cfeA20 PHE 118 HB3 0.16 -0.03 0.22 -0.04 3.06 3.38 1cfeA20 PHE 118 HD2 0.15 -0.00 -0.03 -0.04 7.28 7.36 1cfeA20 PHE 118 HE2 0.21 -0.13 -0.15 -0.04 7.38 7.27 1cfeA20 PHE 118 HZ 0.30 0.18 -0.09 -0.04 7.32 7.67 1cfeA20 ILE 119 H 0.41 0.53 0.28 -0.55 8.25 8.92 1cfeA20 ILE 119 HA 0.40 0.18 0.89 -0.75 4.18 4.90 1cfeA20 ILE 119 HB 0.47 0.00 0.05 -0.04 1.89 2.36 1cfeA20 ILE 119 HG12 0.38 -0.01 -0.11 -0.04 1.49 1.72 1cfeA20 ILE 119 HG13 0.40 -0.06 -0.26 -0.04 1.21 1.25 1cfeA20 ILE 119 HG23 0.56 -0.02 -0.22 -0.04 0.93 1.21 1cfeA20 ILE 119 HD13 0.14 0.00 -0.29 -0.04 0.88 0.70 1cfeA20 SER 120 H 0.25 0.66 0.38 -0.55 8.46 9.20 1cfeA20 SER 120 HA -0.03 0.21 0.90 -0.75 4.49 4.81 1cfeA20 SER 120 HB2 0.06 -0.00 0.03 -0.04 3.95 4.00 1cfeA20 SER 120 HB3 0.26 0.02 -0.02 -0.04 3.93 4.14 1cfeA20 CYS 121 H -0.14 0.67 0.30 -0.55 8.50 8.78 1cfeA20 CYS 121 HA -0.30 0.14 0.89 -0.75 4.58 4.55 1cfeA20 CYS 121 HB2 0.12 -0.02 0.01 -0.04 2.97 3.04 1cfeA20 CYS 121 HB3 -0.44 0.09 -0.01 -0.04 2.97 2.57 1cfeA20 ASN 122 H -0.64 0.79 0.40 -0.55 8.53 8.53 1cfeA20 ASN 122 HA -0.40 0.23 0.92 -0.75 4.76 4.76 1cfeA20 ASN 122 HB2 -0.36 -0.00 0.02 -0.04 2.88 2.50 1cfeA20 ASN 122 HB3 -0.29 0.00 -0.04 -0.04 2.79 2.42 1cfeA20 ASN 122 HD21 -0.17 0.01 -0.08 -0.04 7.03 6.75 1cfeA20 ASN 122 HD22 -0.11 -0.01 -0.15 -0.04 7.74 7.44 1cfeA20 TYR 123 H -0.19 0.71 0.38 -0.55 8.29 8.64 1cfeA20 TYR 123 HA -0.17 0.28 0.91 -0.75 4.56 4.82 1cfeA20 TYR 123 HB2 -0.25 -0.14 0.01 -0.04 3.06 2.64 1cfeA20 TYR 123 HB3 -0.14 0.15 0.00 -0.04 2.98 2.96 1cfeA20 TYR 123 HD2 -0.17 0.13 -0.15 -0.04 7.15 6.92 1cfeA20 TYR 123 HE2 -0.30 -0.02 -0.21 -0.04 6.85 6.28 1cfeA20 ASP 124 H -0.03 0.56 0.22 -0.55 8.40 8.61 1cfeA20 ASP 124 HA -0.14 0.01 0.38 -0.75 4.63 4.13 1cfeA20 ASP 124 HB2 -0.14 0.04 -0.41 -0.04 2.71 2.15 1cfeA20 ASP 124 HB3 -0.11 -0.07 -0.06 -0.04 2.70 2.41 1cfeA20 PRO 125 HA -0.16 -0.04 0.40 -0.51 4.44 4.13 1cfeA20 PRO 125 HB2 -0.13 0.14 0.04 -0.04 2.28 2.29 1cfeA20 PRO 125 HB3 -0.10 -0.04 0.16 -0.04 2.02 2.00 1cfeA20 PRO 125 HG2 0.05 0.38 0.12 -0.04 2.03 2.54 1cfeA20 PRO 125 HG3 0.01 -0.00 0.11 -0.04 2.03 2.10 1cfeA20 PRO 125 HD2 0.03 -0.00 0.68 -0.04 3.68 4.34 1cfeA20 PRO 125 HD3 -0.02 0.01 0.15 -0.04 3.65 3.75 1cfeA20 VAL 126 H -0.35 0.03 0.16 -0.55 8.24 7.53 1cfeA20 VAL 126 HA -0.26 0.19 0.32 -0.75 4.13 3.62 1cfeA20 VAL 126 HB -0.31 0.01 0.10 -0.04 2.12 1.88 1cfeA20 VAL 126 HG13 -0.30 0.00 0.13 -0.04 0.97 0.76 1cfeA20 VAL 126 HG23 -0.96 -0.01 0.02 -0.04 0.95 -0.04 1cfeA20 GLY 127 H -0.33 0.13 0.13 -0.55 8.43 7.81 1cfeA20 GLY 127 HA2 -1.39 0.23 0.59 -0.51 4.01 2.93 1cfeA20 GLY 127 HA3 -0.94 0.11 0.22 -0.51 4.01 2.89 1cfeA20 ASN 128 H -3.46 0.24 0.03 -0.55 8.53 4.79 1cfeA20 ASN 128 HA -0.90 0.02 0.25 -0.75 4.76 3.37 1cfeA20 ASN 128 HB2 -0.50 -0.03 -0.28 -0.04 2.88 2.04 1cfeA20 ASN 128 HB3 -0.33 0.00 0.16 -0.04 2.79 2.59 1cfeA20 ASN 128 HD21 -0.26 -0.03 0.01 -0.04 7.03 6.72 1cfeA20 ASN 128 HD22 -0.21 0.36 0.12 -0.04 7.74 7.97 1cfeA20 TRP 129 H -0.51 0.11 -0.48 -0.55 7.97 6.53 1cfeA20 TRP 129 HA -0.10 0.08 0.62 -0.75 4.62 4.46 1cfeA20 TRP 129 HB2 -0.13 -0.04 -0.09 -0.04 3.23 2.93 1cfeA20 TRP 129 HB3 -0.19 0.18 -0.25 -0.04 3.23 2.93 1cfeA20 TRP 129 HD1 0.21 -0.12 -0.35 -0.04 7.22 6.93 1cfeA20 TRP 129 HE1 0.08 0.09 -0.17 -0.04 10.20 10.15 1cfeA20 TRP 129 HE3 -0.04 -0.03 -0.02 -0.04 7.59 7.46 1cfeA20 TRP 129 HZ2 0.02 -0.02 0.01 -0.04 7.44 7.41 1cfeA20 TRP 129 HZ3 -0.02 -0.04 -0.00 -0.04 7.13 7.03 1cfeA20 TRP 129 HH2 0.00 -0.05 0.00 -0.04 7.19 7.11 1cfeA20 ILE 130 H -0.26 0.13 0.12 -0.55 8.25 7.68 1cfeA20 ILE 130 HA 0.00 0.03 0.53 -0.75 4.18 3.99 1cfeA20 ILE 130 HB -0.22 0.01 0.14 -0.04 1.89 1.78 1cfeA20 ILE 130 HG12 -0.03 0.02 0.01 -0.04 1.49 1.45 1cfeA20 ILE 130 HG13 -0.08 0.03 0.03 -0.04 1.21 1.14 1cfeA20 ILE 130 HG23 -0.28 0.00 -0.12 -0.04 0.93 0.49 1cfeA20 ILE 130 HD13 -0.04 -0.00 0.07 -0.04 0.88 0.86 1cfeA20 GLY 131 H -0.06 0.07 0.16 -0.55 8.43 8.05 1cfeA20 GLY 131 HA2 -0.03 0.02 0.30 -0.51 4.01 3.79 1cfeA20 GLY 131 HA3 -0.13 0.13 0.59 -0.51 4.01 4.09 1cfeA20 GLN 132 H 0.12 -0.09 0.02 -0.55 8.47 7.98 1cfeA20 GLN 132 HA 0.16 0.07 0.33 -0.75 4.36 4.16 1cfeA20 GLN 132 HB2 0.85 0.00 -0.10 -0.04 2.15 2.87 1cfeA20 GLN 132 HB3 0.43 0.07 -0.01 -0.04 2.02 2.47 1cfeA20 GLN 132 HG2 0.28 -0.06 0.16 -0.04 2.40 2.73 1cfeA20 GLN 132 HG3 0.61 0.11 -0.03 -0.04 2.39 3.05 1cfeA20 GLN 132 HE21 0.73 -0.16 -0.05 -0.04 6.97 7.45 1cfeA20 GLN 132 HE22 0.20 0.24 -0.22 -0.04 7.69 7.88 1cfeA20 ARG 133 H 0.21 0.17 0.11 -0.55 8.46 8.39 1cfeA20 ARG 133 HA -0.25 -0.00 0.35 -0.75 4.34 3.69 1cfeA20 ARG 133 HB2 -0.18 0.21 0.20 -0.04 1.90 2.09 1cfeA20 ARG 133 HB3 -0.17 0.10 0.10 -0.04 1.80 1.79 1cfeA20 ARG 133 HG2 -0.04 -0.06 0.03 -0.04 1.67 1.56 1cfeA20 ARG 133 HG3 -0.04 -0.15 -0.35 -0.04 1.67 1.09 1cfeA20 ARG 133 HD2 -0.05 0.03 0.01 -0.04 3.22 3.17 1cfeA20 ARG 133 HD3 -0.04 -0.05 -0.03 -0.04 3.22 3.05 1cfeA20 PRO 134 HA -1.73 0.03 0.45 -0.51 4.44 2.68 1cfeA20 PRO 134 HB2 -0.29 0.10 -0.09 -0.04 2.28 1.96 1cfeA20 PRO 134 HB3 -0.04 -0.02 0.03 -0.04 2.02 1.94 1cfeA20 PRO 134 HG2 0.03 0.10 0.11 -0.04 2.03 2.23 1cfeA20 PRO 134 HG3 -0.05 -0.04 0.06 -0.04 2.03 1.95 1cfeA20 PRO 134 HD2 -0.19 0.19 0.21 -0.04 3.68 3.84 1cfeA20 PRO 134 HD3 -0.23 0.04 0.12 -0.04 3.65 3.54 1cfeA20 TYR 135 H 0.06 0.40 -0.07 -0.55 8.29 8.13 1cfeA20 TYR 135 HA -0.13 0.19 0.34 -0.75 4.56 4.20 1cfeA20 TYR 135 HB2 0.03 0.10 0.03 -0.04 3.06 3.18 1cfeA20 TYR 135 HB3 -0.06 0.15 -0.24 -0.04 2.98 2.80 1cfeA20 TYR 135 HD2 -0.06 0.04 -0.04 -0.04 7.15 7.05 1cfeA20 TYR 135 HE2 0.07 -0.06 -0.21 -0.04 6.85 6.60