============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 3 0.840 25.961 12.158 35.191 -99.200 -91.000 PHE 4 1.000 19.431 10.827 29.318 -99.200 -91.000 TYR 13 0.840 11.837 26.148 18.783 -99.200 -91.000 PHE 14 1.000 13.906 27.268 23.332 -99.200 -91.000 PHE 17 1.000 12.708 33.496 19.963 -99.200 -91.000 HIS 34 0.900 2.615 27.710 18.458 -99.200 -91.000 HIS 35 0.900 -0.672 21.361 22.196 -99.200 -91.000 PHE 48 1.000 6.689 27.393 15.210 -99.200 -91.000 PHE 51 1.000 3.923 31.902 17.288 -99.200 -91.000 HIS 54 0.900 0.850 38.354 15.467 -99.200 -91.000 HIS 56 0.900 4.000 44.175 12.843 -99.200 -91.000 TYR 58 0.840 5.531 40.301 21.291 -99.200 -91.000 PHE 67 1.000 15.264 21.153 33.308 -99.200 -91.000 TYR 79 0.840 12.691 29.864 27.382 -99.200 -91.000 TYR 85 0.840 3.776 45.137 22.903 -99.200 -91.000 TYR 100 0.840 9.222 41.886 26.332 -99.200 -91.000 PHE 107 1.000 6.955 21.928 30.709 -99.200 -91.000 PHE 108 1.000 10.329 22.567 23.224 -99.200 -91.000 TYR 121 0.840 2.383 25.957 30.267 -99.200 -91.000 TYR 122 0.840 3.773 34.363 28.279 -99.200 -91.000 TRP 127 1.040 5.172 41.059 28.185 -99.200 -91.000 TRP6 127 1.020 3.434 41.900 26.846 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3f8hA1 ASN -5 HA 0.00 -0.11 0.24 -0.75 4.76 4.15 3f8hA1 ASN -5 HB2 -0.06 0.03 -0.02 -0.04 2.88 2.78 3f8hA1 ASN -5 HB3 -0.00 -0.03 0.06 -0.04 2.79 2.77 3f8hA1 ASN -5 HD21 0.07 -0.01 0.01 -0.04 7.03 7.05 3f8hA1 ASN -5 HD22 -0.01 0.00 -0.00 -0.04 7.74 7.69 3f8hA1 LEU -4 H 0.03 0.06 0.11 -0.55 8.37 8.02 3f8hA1 LEU -4 HA 0.20 0.26 1.10 -0.75 4.35 5.15 3f8hA1 LEU -4 HB2 0.08 -0.03 0.07 -0.04 1.64 1.72 3f8hA1 LEU -4 HB3 0.13 0.02 0.15 -0.04 1.64 1.90 3f8hA1 LEU -4 HG 0.11 0.10 -0.02 -0.04 1.64 1.79 3f8hA1 LEU -4 HD13 0.05 -0.03 -0.15 -0.04 0.93 0.76 3f8hA1 LEU -4 HD23 0.06 -0.01 0.02 -0.04 0.89 0.92 3f8hA1 TYR -3 H 0.30 0.14 0.19 -0.55 8.29 8.37 3f8hA1 TYR -3 HA 0.01 0.19 0.90 -0.75 4.56 4.90 3f8hA1 TYR -3 HB2 -0.00 -0.03 0.07 -0.04 3.06 3.06 3f8hA1 TYR -3 HB3 -0.06 0.05 0.02 -0.04 2.98 2.95 3f8hA1 TYR -3 HD2 -0.04 -0.02 -0.03 -0.04 7.15 7.02 3f8hA1 TYR -3 HE2 -0.02 0.04 -0.03 -0.04 6.85 6.79 3f8hA1 PHE -2 H -0.22 0.27 0.21 -0.55 8.34 8.04 3f8hA1 PHE -2 HA 0.06 0.16 0.60 -0.75 4.62 4.69 3f8hA1 PHE -2 HB2 0.03 0.04 0.11 -0.04 3.15 3.29 3f8hA1 PHE -2 HB3 0.03 0.04 -0.04 -0.04 3.06 3.05 3f8hA1 PHE -2 HD2 0.02 0.07 -0.32 -0.04 7.28 7.01 3f8hA1 PHE -2 HE2 0.02 0.02 -0.18 -0.04 7.38 7.19 3f8hA1 PHE -2 HZ 0.03 -0.00 -0.49 -0.04 7.32 6.82 3f8hA1 GLN -1 H 0.20 0.21 0.13 -0.55 8.47 8.46 3f8hA1 GLN -1 HA -0.02 0.15 0.94 -0.75 4.36 4.68 3f8hA1 GLN -1 HB2 0.03 0.01 -0.01 -0.04 2.15 2.14 3f8hA1 GLN -1 HB3 0.07 0.00 0.13 -0.04 2.02 2.18 3f8hA1 GLN -1 HG2 0.04 -0.02 -0.22 -0.04 2.40 2.15 3f8hA1 GLN -1 HG3 0.01 0.03 0.03 -0.04 2.39 2.41 3f8hA1 GLN -1 HE21 0.00 -0.01 -0.03 -0.04 6.97 6.90 3f8hA1 GLN -1 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 3f8hA1 GLY 0 H 0.02 0.22 0.06 -0.55 8.43 8.17 3f8hA1 GLY 0 HA2 0.16 0.23 0.66 -0.51 4.01 4.54 3f8hA1 GLY 0 HA3 0.11 0.02 0.16 -0.51 4.01 3.79 3f8hA1 ASN 2 HA 0.00 -0.07 0.34 -0.75 4.76 4.28 3f8hA1 ASN 2 HB2 0.01 0.02 0.12 -0.04 2.88 2.99 3f8hA1 ASN 2 HB3 -0.00 -0.04 0.11 -0.04 2.79 2.82 3f8hA1 ASN 2 HD21 -0.01 0.08 0.01 -0.04 7.03 7.07 3f8hA1 ASN 2 HD22 -0.01 -0.03 0.00 -0.04 7.74 7.67 3f8hA1 ASP 3 H -0.00 0.16 0.09 -0.55 8.40 8.09 3f8hA1 ASP 3 HA -0.01 0.17 0.63 -0.75 4.63 4.67 3f8hA1 ASP 3 HB2 -0.00 -0.10 0.17 -0.04 2.71 2.74 3f8hA1 ASP 3 HB3 0.00 0.18 0.10 -0.04 2.70 2.94 3f8hA1 THR 4 H -0.04 0.45 -0.31 -0.55 8.28 7.82 3f8hA1 THR 4 HA -0.05 0.08 0.38 -0.75 4.39 4.04 3f8hA1 THR 4 HB -0.12 -0.06 0.01 -0.04 4.32 4.10 3f8hA1 THR 4 HG23 -0.12 -0.01 0.07 -0.04 1.22 1.12 3f8hA1 ILE 5 H -0.13 0.15 -0.21 -0.55 8.25 7.51 3f8hA1 ILE 5 HA -0.46 0.11 0.19 -0.75 4.18 3.27 3f8hA1 ILE 5 HB -0.09 0.01 0.01 -0.04 1.89 1.78 3f8hA1 ILE 5 HG12 -0.23 -0.01 -0.04 -0.04 1.49 1.16 3f8hA1 ILE 5 HG13 -0.30 0.05 -0.10 -0.04 1.21 0.83 3f8hA1 ILE 5 HG23 -0.17 0.02 -0.17 -0.04 0.93 0.57 3f8hA1 ILE 5 HD13 -1.15 0.01 -0.20 -0.04 0.88 -0.51 3f8hA1 ALA 6 H -0.01 0.09 -0.21 -0.55 8.40 7.72 3f8hA1 ALA 6 HA 0.13 0.08 0.36 -0.75 4.34 4.16 3f8hA1 ALA 6 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 3f8hA1 ARG 7 H -0.00 0.56 -0.17 -0.55 8.46 8.29 3f8hA1 ARG 7 HA 0.02 0.00 0.35 -0.75 4.34 3.96 3f8hA1 ARG 7 HB2 -0.01 0.00 0.13 -0.04 1.90 1.99 3f8hA1 ARG 7 HB3 0.00 0.00 0.02 -0.04 1.80 1.78 3f8hA1 ARG 7 HG2 0.01 -0.04 0.01 -0.04 1.67 1.60 3f8hA1 ARG 7 HG3 -0.00 0.00 0.01 -0.04 1.67 1.64 3f8hA1 ARG 7 HD2 -0.00 0.02 -0.02 -0.04 3.22 3.18 3f8hA1 ARG 7 HD3 -0.00 -0.04 -0.03 -0.04 3.22 3.11 3f8hA1 TYR 8 H 0.02 0.51 -0.24 -0.55 8.29 8.04 3f8hA1 TYR 8 HA -0.09 0.07 0.29 -0.75 4.56 4.08 3f8hA1 TYR 8 HB2 -0.25 0.03 0.06 -0.04 3.06 2.85 3f8hA1 TYR 8 HB3 -0.47 0.13 0.16 -0.04 2.98 2.76 3f8hA1 TYR 8 HD2 -0.87 0.02 -0.16 -0.04 7.15 6.10 3f8hA1 TYR 8 HE2 -0.21 0.01 -0.15 -0.04 6.85 6.45 3f8hA1 PHE 9 H 0.05 0.52 -0.11 -0.55 8.34 8.25 3f8hA1 PHE 9 HA -0.12 0.05 0.46 -0.75 4.62 4.27 3f8hA1 PHE 9 HB2 -0.03 0.06 0.07 -0.04 3.15 3.21 3f8hA1 PHE 9 HB3 -0.11 -0.01 -0.05 -0.04 3.06 2.85 3f8hA1 PHE 9 HD2 -0.17 -0.00 -0.11 -0.04 7.28 6.95 3f8hA1 PHE 9 HE2 0.04 -0.02 -0.15 -0.04 7.38 7.20 3f8hA1 PHE 9 HZ 0.38 -0.04 -0.15 -0.04 7.32 7.47 3f8hA1 ASP 10 H 0.11 0.61 -0.12 -0.55 8.40 8.45 3f8hA1 ASP 10 HA 0.07 0.03 0.49 -0.75 4.63 4.47 3f8hA1 ASP 10 HB2 0.04 0.05 0.16 -0.04 2.71 2.91 3f8hA1 ASP 10 HB3 0.03 -0.04 -0.02 -0.04 2.70 2.63 3f8hA1 ALA 11 H 0.01 0.60 -0.19 -0.55 8.40 8.27 3f8hA1 ALA 11 HA -0.00 -0.02 0.42 -0.75 4.34 3.99 3f8hA1 ALA 11 HB3 -0.03 0.09 0.13 -0.04 1.41 1.56 3f8hA1 PHE 12 H 0.04 0.49 -0.15 -0.55 8.34 8.16 3f8hA1 PHE 12 HA -0.08 0.01 0.34 -0.75 4.62 4.13 3f8hA1 PHE 12 HB2 -0.24 0.03 0.08 -0.04 3.15 2.98 3f8hA1 PHE 12 HB3 -0.00 0.13 0.17 -0.04 3.06 3.31 3f8hA1 PHE 12 HD2 -0.02 0.00 -0.16 -0.04 7.28 7.06 3f8hA1 PHE 12 HE2 0.02 -0.02 -0.20 -0.04 7.38 7.14 3f8hA1 PHE 12 HZ 0.02 -0.04 -0.15 -0.04 7.32 7.12 3f8hA1 ASN 13 H 0.19 0.52 -0.17 -0.55 8.53 8.53 3f8hA1 ASN 13 HA 0.07 0.07 0.45 -0.75 4.76 4.60 3f8hA1 ASN 13 HB2 0.08 0.10 0.21 -0.04 2.88 3.22 3f8hA1 ASN 13 HB3 0.04 -0.04 0.04 -0.04 2.79 2.80 3f8hA1 ASN 13 HD21 0.03 0.26 0.17 -0.04 7.03 7.44 3f8hA1 ASN 13 HD22 0.05 -0.05 0.06 -0.04 7.74 7.76 3f8hA1 ALA 14 H -0.01 0.33 -0.39 -0.55 8.40 7.78 3f8hA1 ALA 14 HA -0.03 0.07 0.61 -0.75 4.34 4.24 3f8hA1 ALA 14 HB3 -0.01 -0.03 0.11 -0.04 1.41 1.44 3f8hA1 GLY 15 H -0.13 0.42 -0.40 -0.55 8.43 7.76 3f8hA1 GLY 15 HA2 -0.19 0.08 0.33 -0.51 4.01 3.72 3f8hA1 GLY 15 HA3 -0.10 0.04 0.44 -0.51 4.01 3.88 3f8hA1 ASP 16 H -0.06 0.69 -0.12 -0.55 8.40 8.37 3f8hA1 ASP 16 HA -0.03 0.16 0.84 -0.75 4.63 4.86 3f8hA1 ASP 16 HB2 -0.02 0.12 -0.04 -0.04 2.71 2.73 3f8hA1 ASP 16 HB3 -0.02 -0.00 0.21 -0.04 2.70 2.85 3f8hA1 THR 17 H -0.02 0.35 -0.01 -0.55 8.28 8.05 3f8hA1 THR 17 HA 0.04 0.10 0.28 -0.75 4.39 4.05 3f8hA1 THR 17 HB 0.09 0.01 0.05 -0.04 4.32 4.42 3f8hA1 THR 17 HG23 -0.02 0.04 -0.04 -0.04 1.22 1.17 3f8hA1 ASP 18 H 0.01 0.04 -0.31 -0.55 8.40 7.60 3f8hA1 ASP 18 HA 0.03 0.07 0.33 -0.75 4.63 4.31 3f8hA1 ASP 18 HB2 0.01 -0.02 0.01 -0.04 2.71 2.66 3f8hA1 ASP 18 HB3 0.01 0.01 0.00 -0.04 2.70 2.68 3f8hA1 GLY 19 H 0.01 0.14 -0.36 -0.55 8.43 7.68 3f8hA1 GLY 19 HA2 0.01 0.02 0.18 -0.51 4.01 3.70 3f8hA1 GLY 19 HA3 0.00 0.04 0.20 -0.51 4.01 3.74 3f8hA1 LEU 21 HA -0.02 -0.11 0.29 -0.75 4.35 3.76 3f8hA1 LEU 21 HB2 0.05 0.08 0.10 -0.04 1.64 1.82 3f8hA1 LEU 21 HB3 0.04 -0.09 -0.02 -0.04 1.64 1.53 3f8hA1 LEU 21 HG 0.18 0.15 0.07 -0.04 1.64 2.00 3f8hA1 LEU 21 HD13 0.10 -0.04 -0.08 -0.04 0.93 0.86 3f8hA1 LEU 21 HD23 0.19 -0.05 0.01 -0.04 0.89 1.00 3f8hA1 ALA 22 H 0.02 0.54 -1.03 -0.55 8.40 7.38 3f8hA1 ALA 22 HA -0.00 0.01 0.39 -0.75 4.34 3.99 3f8hA1 ALA 22 HB3 0.00 0.02 0.06 -0.04 1.41 1.45 3f8hA1 CYS 23 H 0.01 0.23 -0.03 -0.55 8.50 8.16 3f8hA1 CYS 23 HA -0.03 0.12 0.64 -0.75 4.58 4.55 3f8hA1 CYS 23 HB2 0.08 0.04 -0.03 -0.04 2.97 3.03 3f8hA1 CYS 23 HB3 -0.07 -0.12 0.08 -0.04 2.97 2.82 3f8hA1 LEU 24 H -0.06 0.47 -0.35 -0.55 8.37 7.88 3f8hA1 LEU 24 HA -0.12 0.06 1.01 -0.75 4.35 4.55 3f8hA1 LEU 24 HB2 -0.13 0.10 -0.00 -0.04 1.64 1.57 3f8hA1 LEU 24 HB3 -0.18 -0.02 0.03 -0.04 1.64 1.43 3f8hA1 LEU 24 HG -0.17 -0.02 -0.08 -0.04 1.64 1.33 3f8hA1 LEU 24 HD13 -0.81 -0.01 -0.07 -0.04 0.93 0.00 3f8hA1 LEU 24 HD23 -0.31 -0.02 -0.22 -0.04 0.89 0.30 3f8hA1 SER 25 H -0.06 0.58 0.17 -0.55 8.46 8.60 3f8hA1 SER 25 HA -0.03 0.17 0.57 -0.75 4.49 4.45 3f8hA1 SER 25 HB2 -0.01 -0.09 0.08 -0.04 3.95 3.89 3f8hA1 SER 25 HB3 -0.02 0.09 -0.09 -0.04 3.93 3.87 3f8hA1 GLU 26 H -0.01 0.19 0.17 -0.55 8.60 8.40 3f8hA1 GLU 26 HA 0.00 0.08 0.44 -0.75 4.29 4.06 3f8hA1 GLU 26 HB2 0.00 -0.01 0.12 -0.04 2.09 2.16 3f8hA1 GLU 26 HB3 0.01 0.00 0.09 -0.04 1.99 2.05 3f8hA1 GLU 26 HG2 -0.00 0.04 0.11 -0.04 2.34 2.45 3f8hA1 GLU 26 HG3 0.00 0.02 0.07 -0.04 2.34 2.39 3f8hA1 ASP 27 H -0.00 0.03 -0.34 -0.55 8.40 7.54 3f8hA1 ASP 27 HA 0.01 0.20 0.73 -0.75 4.63 4.82 3f8hA1 ASP 27 HB2 0.01 0.04 0.12 -0.04 2.71 2.84 3f8hA1 ASP 27 HB3 0.01 -0.01 -0.03 -0.04 2.70 2.62 3f8hA1 VAL 28 H -0.01 0.39 -0.46 -0.55 8.24 7.61 3f8hA1 VAL 28 HA 0.00 0.07 0.27 -0.75 4.13 3.72 3f8hA1 VAL 28 HB -0.07 0.14 0.11 -0.04 2.12 2.26 3f8hA1 VAL 28 HG13 -0.03 -0.02 -0.12 -0.04 0.97 0.76 3f8hA1 VAL 28 HG23 -0.08 -0.03 -0.36 -0.04 0.95 0.44 3f8hA1 ALA 29 H 0.06 0.57 0.17 -0.55 8.40 8.66 3f8hA1 ALA 29 HA 0.07 0.18 0.87 -0.75 4.34 4.70 3f8hA1 ALA 29 HB3 0.10 0.00 0.10 -0.04 1.41 1.57 3f8hA1 HIS 30 H 0.15 0.86 0.18 -0.55 8.41 9.06 3f8hA1 HIS 30 HA 0.09 0.09 0.77 -0.75 4.63 4.82 3f8hA1 HIS 30 HB2 0.22 -0.03 -0.03 -0.04 3.26 3.39 3f8hA1 HIS 30 HB3 0.03 0.08 0.22 -0.04 3.20 3.48 3f8hA1 HIS 30 HD2 -0.03 0.11 -0.11 -0.04 6.97 6.90 3f8hA1 HIS 30 HE1 -2.59 0.03 -0.08 -0.04 7.75 5.07 3f8hA1 HIS 31 H 0.26 0.62 0.31 -0.55 8.41 9.06 3f8hA1 HIS 31 HA -0.13 0.08 0.68 -0.75 4.63 4.51 3f8hA1 HIS 31 HB2 -0.09 0.03 0.23 -0.04 3.26 3.39 3f8hA1 HIS 31 HB3 -0.10 -0.04 -0.05 -0.04 3.20 2.96 3f8hA1 HIS 31 HD2 -0.04 -0.03 -0.11 -0.04 6.97 6.74 3f8hA1 HIS 31 HE1 -0.01 0.01 -0.05 -0.04 7.75 7.65 3f8hA1 VAL 32 H -0.28 0.47 0.40 -0.55 8.24 8.27 3f8hA1 VAL 32 HA -0.26 0.06 0.58 -0.75 4.13 3.77 3f8hA1 VAL 32 HB -0.22 0.11 0.23 -0.04 2.12 2.20 3f8hA1 VAL 32 HG13 -0.10 -0.02 -0.03 -0.04 0.97 0.78 3f8hA1 VAL 32 HG23 -0.67 0.01 -0.02 -0.04 0.95 0.23 3f8hA1 ASN 33 H -0.13 0.53 0.25 -0.55 8.53 8.63 3f8hA1 ASN 33 HA -0.04 0.14 0.26 -0.75 4.76 4.37 3f8hA1 ASN 33 HB2 -0.03 -0.13 0.17 -0.04 2.88 2.86 3f8hA1 ASN 33 HB3 -0.05 0.26 0.08 -0.04 2.79 3.05 3f8hA1 ASN 33 HD21 -0.04 0.03 -0.11 -0.04 7.03 6.87 3f8hA1 ASN 33 HD22 -0.04 0.12 -0.18 -0.04 7.74 7.60 3f8hA1 GLU 34 H -0.01 0.19 0.11 -0.55 8.60 8.34 3f8hA1 GLU 34 HA -0.02 0.09 0.24 -0.75 4.29 3.85 3f8hA1 GLU 34 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 3f8hA1 GLU 34 HB3 -0.01 0.06 -0.05 -0.04 1.99 1.94 3f8hA1 GLU 34 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 3f8hA1 GLU 34 HG3 0.02 -0.02 0.05 -0.04 2.34 2.35 3f8hA1 GLY 35 H -0.04 0.05 -0.22 -0.55 8.43 7.67 3f8hA1 GLY 35 HA2 -0.04 0.13 0.49 -0.51 4.01 4.09 3f8hA1 GLY 35 HA3 -0.03 0.01 0.27 -0.51 4.01 3.75 3f8hA1 ASN 36 H -0.09 0.55 -0.67 -0.55 8.53 7.78 3f8hA1 ASN 36 HA -0.08 0.16 0.85 -0.75 4.76 4.94 3f8hA1 ASN 36 HB2 -0.06 0.04 -0.28 -0.04 2.88 2.54 3f8hA1 ASN 36 HB3 -0.09 -0.12 0.06 -0.04 2.79 2.60 3f8hA1 ASN 36 HD21 -0.08 0.03 -0.03 -0.04 7.03 6.91 3f8hA1 ASN 36 HD22 -0.07 -0.02 -0.04 -0.04 7.74 7.57 3f8hA1 ILE 37 H -0.12 0.24 0.05 -0.55 8.25 7.87 3f8hA1 ILE 37 HA -0.24 0.22 1.06 -0.75 4.18 4.46 3f8hA1 ILE 37 HB -0.19 -0.01 0.09 -0.04 1.89 1.74 3f8hA1 ILE 37 HG12 -0.50 -0.02 -0.13 -0.04 1.49 0.80 3f8hA1 ILE 37 HG13 -0.22 0.03 -0.26 -0.04 1.21 0.71 3f8hA1 ILE 37 HG23 -0.32 -0.01 -0.31 -0.04 0.93 0.25 3f8hA1 ILE 37 HD13 -0.48 -0.02 -0.07 -0.04 0.88 0.28 3f8hA1 ARG 38 H -0.14 0.70 0.30 -0.55 8.46 8.76 3f8hA1 ARG 38 HA -0.02 0.08 0.68 -0.75 4.34 4.32 3f8hA1 ARG 38 HB2 0.02 -0.00 0.15 -0.04 1.90 2.02 3f8hA1 ARG 38 HB3 0.05 -0.02 -0.05 -0.04 1.80 1.74 3f8hA1 ARG 38 HG2 -0.04 0.01 -0.09 -0.04 1.67 1.51 3f8hA1 ARG 38 HG3 -0.14 -0.02 -0.13 -0.04 1.67 1.33 3f8hA1 ARG 38 HD2 -0.09 0.00 -0.04 -0.04 3.22 3.05 3f8hA1 ARG 38 HD3 -0.26 0.01 -0.03 -0.04 3.22 2.90 3f8hA1 VAL 39 H 0.02 0.17 0.24 -0.55 8.24 8.11 3f8hA1 VAL 39 HA 0.05 0.45 1.09 -0.75 4.13 4.97 3f8hA1 VAL 39 HB 0.01 -0.06 0.16 -0.04 2.12 2.18 3f8hA1 VAL 39 HG13 0.02 0.02 -0.20 -0.04 0.97 0.77 3f8hA1 VAL 39 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 3f8hA1 GLY 40 H 0.06 0.68 0.18 -0.55 8.43 8.81 3f8hA1 GLY 40 HA2 0.04 0.26 0.40 -0.51 4.01 4.20 3f8hA1 GLY 40 HA3 0.05 0.09 0.69 -0.51 4.01 4.32 3f8hA1 LYS 41 H 0.05 0.23 0.22 -0.55 8.42 8.37 3f8hA1 LYS 41 HA 0.12 0.13 0.38 -0.75 4.32 4.20 3f8hA1 LYS 41 HB2 0.05 -0.03 0.11 -0.04 1.87 1.96 3f8hA1 LYS 41 HB3 0.07 0.04 0.03 -0.04 1.79 1.89 3f8hA1 LYS 41 HG2 -0.02 0.05 -0.04 -0.04 1.46 1.41 3f8hA1 LYS 41 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 3f8hA1 LYS 41 HD2 0.01 -0.09 -0.02 -0.04 1.69 1.55 3f8hA1 LYS 41 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 3f8hA1 LYS 41 HE2 -0.03 0.33 0.02 -0.04 2.99 3.27 3f8hA1 LYS 41 HE3 -0.02 -0.11 -0.24 -0.04 2.99 2.59 3f8hA1 GLU 42 H 0.07 0.12 -0.02 -0.55 8.60 8.22 3f8hA1 GLU 42 HA 0.08 0.11 0.51 -0.75 4.29 4.24 3f8hA1 GLU 42 HB2 0.05 0.01 0.11 -0.04 2.09 2.22 3f8hA1 GLU 42 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 3f8hA1 GLU 42 HG2 0.04 0.04 0.04 -0.04 2.34 2.43 3f8hA1 GLU 42 HG3 0.05 -0.06 0.08 -0.04 2.34 2.36 3f8hA1 LYS 43 H 0.10 0.17 -0.25 -0.55 8.42 7.89 3f8hA1 LYS 43 HA 0.10 0.06 0.36 -0.75 4.32 4.08 3f8hA1 LYS 43 HB2 0.12 0.19 -0.19 -0.04 1.87 1.95 3f8hA1 LYS 43 HB3 0.11 -0.02 -0.12 -0.04 1.79 1.72 3f8hA1 LYS 43 HG2 0.06 -0.08 0.00 -0.04 1.46 1.40 3f8hA1 LYS 43 HG3 0.05 0.09 0.02 -0.04 1.46 1.59 3f8hA1 LYS 43 HD2 0.04 -0.01 -0.01 -0.04 1.69 1.67 3f8hA1 LYS 43 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 3f8hA1 LYS 43 HE2 0.02 0.01 0.04 -0.04 2.99 3.01 3f8hA1 LYS 43 HE3 0.02 0.01 0.00 -0.04 2.99 2.97 3f8hA1 PHE 44 H 0.27 0.30 -0.32 -0.55 8.34 8.03 3f8hA1 PHE 44 HA 0.19 0.04 0.32 -0.75 4.62 4.41 3f8hA1 PHE 44 HB2 0.06 0.10 0.02 -0.04 3.15 3.29 3f8hA1 PHE 44 HB3 0.09 0.07 0.05 -0.04 3.06 3.23 3f8hA1 PHE 44 HD2 -0.01 0.03 -0.15 -0.04 7.28 7.11 3f8hA1 PHE 44 HE2 -0.16 0.01 -0.10 -0.04 7.38 7.09 3f8hA1 PHE 44 HZ 0.29 -0.00 -0.11 -0.04 7.32 7.45 3f8hA1 ALA 45 H 0.23 0.55 -0.16 -0.55 8.40 8.48 3f8hA1 ALA 45 HA 0.16 0.05 0.43 -0.75 4.34 4.23 3f8hA1 ALA 45 HB3 0.11 0.02 0.10 -0.04 1.41 1.60 3f8hA1 ALA 46 H 0.11 0.44 -0.23 -0.55 8.40 8.18 3f8hA1 ALA 46 HA 0.06 0.02 0.38 -0.75 4.34 4.04 3f8hA1 ALA 46 HB3 0.08 0.02 0.08 -0.04 1.41 1.54 3f8hA1 PHE 47 H 0.18 0.48 -0.26 -0.55 8.34 8.19 3f8hA1 PHE 47 HA 0.02 -0.02 0.39 -0.75 4.62 4.25 3f8hA1 PHE 47 HB2 -0.01 -0.06 0.07 -0.04 3.15 3.12 3f8hA1 PHE 47 HB3 -0.24 0.13 0.20 -0.04 3.06 3.11 3f8hA1 PHE 47 HD2 -0.45 0.02 -0.05 -0.04 7.28 6.76 3f8hA1 PHE 47 HE2 -0.07 -0.02 -0.09 -0.04 7.38 7.16 3f8hA1 PHE 47 HZ 0.09 -0.02 -0.10 -0.04 7.32 7.24 3f8hA1 CYS 48 H -0.04 0.52 -0.13 -0.55 8.50 8.29 3f8hA1 CYS 48 HA -0.36 0.02 0.40 -0.75 4.58 3.89 3f8hA1 CYS 48 HB2 0.01 0.07 0.16 -0.04 2.97 3.17 3f8hA1 CYS 48 HB3 -0.04 -0.04 0.02 -0.04 2.97 2.88 3f8hA1 ALA 49 H -0.02 0.40 -0.24 -0.55 8.40 8.00 3f8hA1 ALA 49 HA -0.02 0.01 0.41 -0.75 4.34 3.98 3f8hA1 ALA 49 HB3 0.01 -0.01 0.09 -0.04 1.41 1.47 3f8hA1 HIS 50 H 0.04 0.43 -0.27 -0.55 8.41 8.06 3f8hA1 HIS 50 HA -0.01 -0.03 0.28 -0.75 4.63 4.11 3f8hA1 HIS 50 HB2 -0.00 -0.02 0.11 -0.04 3.26 3.31 3f8hA1 HIS 50 HB3 -0.11 0.22 0.20 -0.04 3.20 3.47 3f8hA1 HIS 50 HD2 0.05 0.04 0.04 -0.04 6.97 7.05 3f8hA1 HIS 50 HE1 0.06 -0.07 0.07 -0.04 7.75 7.77 3f8hA1 SER 52 HA -0.04 -0.03 0.37 -0.75 4.49 4.04 3f8hA1 SER 52 HB2 -0.06 0.08 0.17 -0.04 3.95 4.10 3f8hA1 SER 52 HB3 -0.03 0.07 0.11 -0.04 3.93 4.05 3f8hA1 HIS 53 H 0.00 0.51 -1.39 -0.55 8.41 6.99 3f8hA1 HIS 53 HA -0.09 -0.00 0.43 -0.75 4.63 4.22 3f8hA1 HIS 53 HB2 -0.10 -0.02 0.07 -0.04 3.26 3.17 3f8hA1 HIS 53 HB3 -0.23 0.19 0.21 -0.04 3.20 3.32 3f8hA1 HIS 53 HD2 -0.21 0.03 -0.11 -0.04 6.97 6.64 3f8hA1 HIS 53 HE1 -0.06 -0.05 -0.01 -0.04 7.75 7.59 3f8hA1 CYS 54 H -0.17 0.44 0.34 -0.55 8.50 8.56 3f8hA1 CYS 54 HA -0.41 0.02 0.51 -0.75 4.58 3.95 3f8hA1 CYS 54 HB2 -0.59 0.02 0.05 -0.04 2.97 2.40 3f8hA1 CYS 54 HB3 -0.81 -0.06 0.03 -0.04 2.97 2.10 3f8hA1 TYR 55 H -0.02 0.29 -0.12 -0.55 8.29 7.88 3f8hA1 TYR 55 HA 0.18 0.17 1.15 -0.75 4.56 5.30 3f8hA1 TYR 55 HB2 0.08 0.03 -0.15 -0.04 3.06 2.97 3f8hA1 TYR 55 HB3 0.23 -0.02 -0.14 -0.04 2.98 3.01 3f8hA1 TYR 55 HD2 0.14 0.05 -0.17 -0.04 7.15 7.14 3f8hA1 TYR 55 HE2 -0.24 -0.01 -0.11 -0.04 6.85 6.44 3f8hA1 LYS 56 H 0.21 0.49 0.30 -0.55 8.42 8.86 3f8hA1 LYS 56 HA 0.03 0.22 0.83 -0.75 4.32 4.64 3f8hA1 LYS 56 HB2 0.01 0.08 0.04 -0.04 1.87 1.96 3f8hA1 LYS 56 HB3 0.03 -0.08 0.17 -0.04 1.79 1.87 3f8hA1 LYS 56 HG2 -0.02 -0.03 -0.02 -0.04 1.46 1.35 3f8hA1 LYS 56 HG3 -0.01 -0.04 -0.24 -0.04 1.46 1.12 3f8hA1 LYS 56 HD2 -0.06 -0.06 0.15 -0.04 1.69 1.69 3f8hA1 LYS 56 HD3 -0.05 0.04 0.08 -0.04 1.68 1.71 3f8hA1 LYS 56 HE2 -0.04 -0.07 -0.02 -0.04 2.99 2.82 3f8hA1 LYS 56 HE3 -0.04 -0.01 -0.07 -0.04 2.99 2.83 3f8hA1 GLU 57 H 0.01 0.31 0.14 -0.55 8.60 8.51 3f8hA1 GLU 57 HA 0.05 0.30 1.19 -0.75 4.29 5.07 3f8hA1 GLU 57 HB2 0.38 0.00 -0.12 -0.04 2.09 2.31 3f8hA1 GLU 57 HB3 0.22 -0.01 -0.13 -0.04 1.99 2.03 3f8hA1 GLU 57 HG2 0.26 0.00 -0.36 -0.04 2.34 2.20 3f8hA1 GLU 57 HG3 0.24 -0.04 -0.46 -0.04 2.34 2.04 3f8hA1 GLU 58 H 0.07 0.75 0.42 -0.55 8.60 9.30 3f8hA1 GLU 58 HA 0.14 0.16 0.81 -0.75 4.29 4.65 3f8hA1 GLU 58 HB2 0.03 -0.04 0.10 -0.04 2.09 2.14 3f8hA1 GLU 58 HB3 0.04 0.01 0.06 -0.04 1.99 2.05 3f8hA1 GLU 58 HG2 0.01 -0.04 -0.34 -0.04 2.34 1.94 3f8hA1 GLU 58 HG3 0.01 -0.05 -0.02 -0.04 2.34 2.24 3f8hA1 LEU 59 H 0.11 0.20 0.16 -0.55 8.37 8.29 3f8hA1 LEU 59 HA 0.06 0.38 1.07 -0.75 4.35 5.10 3f8hA1 LEU 59 HB2 -0.13 -0.02 0.07 -0.04 1.64 1.52 3f8hA1 LEU 59 HB3 -0.27 0.03 -0.03 -0.04 1.64 1.33 3f8hA1 LEU 59 HG 0.12 -0.01 -0.13 -0.04 1.64 1.58 3f8hA1 LEU 59 HD13 -0.73 0.00 -0.10 -0.04 0.93 0.06 3f8hA1 LEU 59 HD23 -0.07 0.01 -0.28 -0.04 0.89 0.51 3f8hA1 THR 60 H 0.05 0.62 0.40 -0.55 8.28 8.81 3f8hA1 THR 60 HA 0.01 0.17 0.84 -0.75 4.39 4.65 3f8hA1 THR 60 HB 0.02 -0.09 0.13 -0.04 4.32 4.34 3f8hA1 THR 60 HG23 0.02 0.01 -0.22 -0.04 1.22 0.99 3f8hA1 ASP 61 H 0.01 0.15 0.10 -0.55 8.40 8.11 3f8hA1 ASP 61 HA 0.01 0.05 0.26 -0.75 4.63 4.20 3f8hA1 ASP 61 HB2 0.03 0.08 0.00 -0.04 2.71 2.79 3f8hA1 ASP 61 HB3 0.02 0.04 0.10 -0.04 2.70 2.83 3f8hA1 VAL 63 HA -0.12 -0.12 0.29 -0.75 4.13 3.42 3f8hA1 VAL 63 HB -0.01 -0.06 0.19 -0.04 2.12 2.19 3f8hA1 VAL 63 HG13 -0.51 -0.01 -0.10 -0.04 0.97 0.31 3f8hA1 VAL 63 HG23 -0.02 0.03 -0.21 -0.04 0.95 0.71 3f8hA1 ILE 64 H -0.19 0.11 0.18 -0.55 8.25 7.81 3f8hA1 ILE 64 HA 0.06 0.26 1.15 -0.75 4.18 4.90 3f8hA1 ILE 64 HB -0.03 -0.05 0.14 -0.04 1.89 1.91 3f8hA1 ILE 64 HG12 0.16 0.05 -0.03 -0.04 1.49 1.62 3f8hA1 ILE 64 HG13 0.03 0.05 -0.25 -0.04 1.21 1.00 3f8hA1 ILE 64 HG23 0.05 -0.02 -0.07 -0.04 0.93 0.86 3f8hA1 ILE 64 HD13 0.09 -0.04 -0.12 -0.04 0.88 0.78 3f8hA1 PHE 65 H 0.30 0.74 0.42 -0.55 8.34 9.25 3f8hA1 PHE 65 HA 0.04 0.18 0.94 -0.75 4.62 5.02 3f8hA1 PHE 65 HB2 0.09 -0.09 0.05 -0.04 3.15 3.15 3f8hA1 PHE 65 HB3 0.07 0.02 0.07 -0.04 3.06 3.18 3f8hA1 PHE 65 HD2 0.04 0.04 -0.14 -0.04 7.28 7.17 3f8hA1 PHE 65 HE2 0.01 0.02 -0.09 -0.04 7.38 7.28 3f8hA1 PHE 65 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 3f8hA1 ALA 66 H 0.22 0.24 0.21 -0.55 8.40 8.52 3f8hA1 ALA 66 HA 0.19 0.22 1.01 -0.75 4.34 5.00 3f8hA1 ALA 66 HB3 0.21 0.02 -0.06 -0.04 1.41 1.53 3f8hA1 THR 67 H 0.14 0.28 0.27 -0.55 8.28 8.43 3f8hA1 THR 67 HA 0.13 0.28 0.93 -0.75 4.39 4.97 3f8hA1 THR 67 HB 0.00 0.00 0.13 -0.04 4.32 4.41 3f8hA1 THR 67 HG23 0.08 0.04 -0.12 -0.04 1.22 1.18 3f8hA1 PRO 68 HA -1.42 0.13 0.35 -0.51 4.44 2.99 3f8hA1 PRO 68 HB2 -0.27 0.01 0.06 -0.04 2.28 2.04 3f8hA1 PRO 68 HB3 -0.60 0.07 0.09 -0.04 2.02 1.54 3f8hA1 PRO 68 HG2 -0.15 0.06 0.09 -0.04 2.03 1.99 3f8hA1 PRO 68 HG3 -0.37 0.09 0.05 -0.04 2.03 1.77 3f8hA1 PRO 68 HD2 -0.08 0.08 0.23 -0.04 3.68 3.88 3f8hA1 PRO 68 HD3 0.02 0.22 0.20 -0.04 3.65 4.06 3f8hA1 ASP 69 H -0.12 0.04 -0.29 -0.55 8.40 7.48 3f8hA1 ASP 69 HA -0.09 0.21 0.49 -0.75 4.63 4.48 3f8hA1 ASP 69 HB2 -0.04 0.05 0.14 -0.04 2.71 2.82 3f8hA1 ASP 69 HB3 -0.06 0.02 0.05 -0.04 2.70 2.67 3f8hA1 ALA 70 H -0.05 0.36 -0.42 -0.55 8.40 7.74 3f8hA1 ALA 70 HA 0.04 0.08 0.32 -0.75 4.34 4.02 3f8hA1 ALA 70 HB3 0.01 0.07 0.02 -0.04 1.41 1.47 3f8hA1 THR 71 H 0.01 -0.03 -0.25 -0.55 8.28 7.46 3f8hA1 THR 71 HA 0.01 0.28 0.76 -0.75 4.39 4.69 3f8hA1 THR 71 HB 0.01 0.03 0.21 -0.04 4.32 4.53 3f8hA1 THR 71 HG23 -0.01 0.04 -0.05 -0.04 1.22 1.16 3f8hA1 ARG 72 H 0.05 0.07 -0.03 -0.55 8.46 8.00 3f8hA1 ARG 72 HA 0.10 0.33 0.88 -0.75 4.34 4.89 3f8hA1 ARG 72 HB2 0.08 -0.10 -0.02 -0.04 1.90 1.82 3f8hA1 ARG 72 HB3 0.10 0.10 0.08 -0.04 1.80 2.04 3f8hA1 ARG 72 HG2 0.03 -0.18 -0.50 -0.04 1.67 0.98 3f8hA1 ARG 72 HG3 0.03 -0.01 -0.07 -0.04 1.67 1.58 3f8hA1 ARG 72 HD2 0.05 0.17 0.24 -0.04 3.22 3.63 3f8hA1 ARG 72 HD3 0.02 -0.04 -0.01 -0.04 3.22 3.15 3f8hA1 ALA 73 H 0.21 0.62 0.32 -0.55 8.40 9.00 3f8hA1 ALA 73 HA 0.20 0.16 0.67 -0.75 4.34 4.61 3f8hA1 ALA 73 HB3 0.11 0.01 -0.01 -0.04 1.41 1.48 3f8hA1 ALA 74 H 0.28 0.53 0.36 -0.55 8.40 9.02 3f8hA1 ALA 74 HA 0.08 0.28 0.94 -0.75 4.34 4.88 3f8hA1 ALA 74 HB3 0.00 -0.01 0.04 -0.04 1.41 1.40 3f8hA1 ALA 75 H 0.00 0.64 0.43 -0.55 8.40 8.92 3f8hA1 ALA 75 HA 0.30 0.33 0.89 -0.75 4.34 5.10 3f8hA1 ALA 75 HB3 0.42 -0.01 -0.03 -0.04 1.41 1.75 3f8hA1 GLU 76 H 0.22 0.76 0.36 -0.55 8.60 9.39 3f8hA1 GLU 76 HA -0.16 0.17 1.13 -0.75 4.29 4.67 3f8hA1 GLU 76 HB2 0.12 -0.11 0.05 -0.04 2.09 2.10 3f8hA1 GLU 76 HB3 0.14 0.04 0.17 -0.04 1.99 2.30 3f8hA1 GLU 76 HG2 -0.06 0.06 0.11 -0.04 2.34 2.41 3f8hA1 GLU 76 HG3 -0.09 0.02 0.18 -0.04 2.34 2.40 3f8hA1 TYR 77 H -0.48 0.58 0.40 -0.55 8.29 8.25 3f8hA1 TYR 77 HA -0.05 0.32 0.65 -0.75 4.56 4.73 3f8hA1 TYR 77 HB2 -0.14 -0.00 0.03 -0.04 3.06 2.91 3f8hA1 TYR 77 HB3 -0.19 0.16 -0.32 -0.04 2.98 2.59 3f8hA1 TYR 77 HD2 -0.19 0.03 -0.60 -0.04 7.15 6.36 3f8hA1 TYR 77 HE2 -0.08 -0.02 -0.23 -0.04 6.85 6.47 3f8hA1 THR 78 H 0.12 0.73 0.34 -0.55 8.28 8.93 3f8hA1 THR 78 HA 0.03 0.11 0.90 -0.75 4.39 4.68 3f8hA1 THR 78 HB 0.05 -0.08 0.04 -0.04 4.32 4.30 3f8hA1 THR 78 HG23 0.05 -0.01 -0.23 -0.04 1.22 0.99 3f8hA1 VAL 79 H 0.08 0.79 0.31 -0.55 8.24 8.87 3f8hA1 VAL 79 HA 0.13 0.21 0.92 -0.75 4.13 4.63 3f8hA1 VAL 79 HB 0.12 0.01 0.12 -0.04 2.12 2.33 3f8hA1 VAL 79 HG13 0.18 -0.01 -0.30 -0.04 0.97 0.80 3f8hA1 VAL 79 HG23 0.11 -0.00 -0.17 -0.04 0.95 0.85 3f8hA1 ASN 80 H 0.07 0.71 0.33 -0.55 8.53 9.09 3f8hA1 ASN 80 HA -0.02 0.21 1.08 -0.75 4.76 5.28 3f8hA1 ASN 80 HB2 0.00 -0.03 0.23 -0.04 2.88 3.05 3f8hA1 ASN 80 HB3 -0.03 0.02 0.10 -0.04 2.79 2.84 3f8hA1 ASN 80 HD21 0.04 -0.11 -0.15 -0.04 7.03 6.77 3f8hA1 ASN 80 HD22 0.05 0.45 0.04 -0.04 7.74 8.23 3f8hA1 GLY 81 H -0.53 0.58 0.33 -0.55 8.43 8.26 3f8hA1 GLY 81 HA2 -0.19 0.27 0.94 -0.51 4.01 4.52 3f8hA1 GLY 81 HA3 -0.56 -0.02 0.31 -0.51 4.01 3.22 3f8hA1 THR 82 H -0.02 0.57 0.35 -0.55 8.28 8.63 3f8hA1 THR 82 HA 0.06 0.31 0.75 -0.75 4.39 4.75 3f8hA1 THR 82 HB 0.05 -0.04 0.08 -0.04 4.32 4.37 3f8hA1 THR 82 HG23 0.05 0.03 -0.25 -0.04 1.22 1.01 3f8hA1 TYR 83 H 0.41 0.68 0.12 -0.55 8.29 8.95 3f8hA1 TYR 83 HA 0.31 0.17 0.77 -0.75 4.56 5.05 3f8hA1 TYR 83 HB2 0.56 0.03 0.01 -0.04 3.06 3.61 3f8hA1 TYR 83 HB3 0.20 -0.17 0.23 -0.04 2.98 3.20 3f8hA1 TYR 83 HD2 -0.02 0.12 0.01 -0.04 7.15 7.22 3f8hA1 TYR 83 HE2 -0.02 0.12 -0.23 -0.04 6.85 6.68 3f8hA1 LEU 84 H 0.09 0.65 0.38 -0.55 8.37 8.94 3f8hA1 LEU 84 HA -0.07 -0.01 0.49 -0.75 4.35 4.01 3f8hA1 LEU 84 HB2 -0.16 0.18 -0.12 -0.04 1.64 1.49 3f8hA1 LEU 84 HB3 -0.13 -0.04 -0.05 -0.04 1.64 1.38 3f8hA1 LEU 84 HG 0.05 0.02 -0.10 -0.04 1.64 1.57 3f8hA1 LEU 84 HD13 -0.04 0.02 -0.27 -0.04 0.93 0.59 3f8hA1 LEU 84 HD23 -0.01 -0.04 -0.14 -0.04 0.89 0.67 3f8hA1 ALA 85 H -0.29 0.48 0.29 -0.55 8.40 8.33 3f8hA1 ALA 85 HA -0.29 0.06 0.70 -0.75 4.34 4.06 3f8hA1 ALA 85 HB3 -0.52 0.03 -0.07 -0.04 1.41 0.81 3f8hA1 THR 86 H -0.17 0.11 0.14 -0.55 8.28 7.81 3f8hA1 THR 86 HA -0.11 0.08 0.31 -0.75 4.39 3.92 3f8hA1 THR 86 HB 0.00 -0.01 0.09 -0.04 4.32 4.36 3f8hA1 THR 86 HG23 0.11 0.06 -0.27 -0.04 1.22 1.07 3f8hA1 ASP 87 H 0.40 0.22 0.13 -0.55 8.40 8.60 3f8hA1 ASP 87 HA 0.19 0.12 0.82 -0.75 4.63 5.01 3f8hA1 ASP 87 HB2 0.19 0.08 0.07 -0.04 2.71 3.01 3f8hA1 ASP 87 HB3 0.28 -0.05 0.09 -0.04 2.70 2.98 3f8hA1 GLU 88 H 0.19 0.17 0.09 -0.55 8.60 8.51 3f8hA1 GLU 88 HA 0.11 -0.03 0.31 -0.75 4.29 3.93 3f8hA1 GLY 89 H 0.10 0.13 0.17 -0.55 8.43 8.29 3f8hA1 GLY 89 HA2 0.08 -0.05 0.35 -0.51 4.01 3.89 3f8hA1 GLY 89 HA3 0.09 0.10 0.64 -0.51 4.01 4.33 3f8hA1 LEU 90 H 0.18 0.62 -0.09 -0.55 8.37 8.54 3f8hA1 LEU 90 HA 0.22 0.10 0.76 -0.75 4.35 4.68 3f8hA1 LEU 90 HB2 0.31 0.13 0.10 -0.04 1.64 2.14 3f8hA1 LEU 90 HB3 0.48 0.00 0.08 -0.04 1.64 2.16 3f8hA1 LEU 90 HG 0.16 0.01 -0.28 -0.04 1.64 1.48 3f8hA1 LEU 90 HD13 -0.01 -0.02 -0.07 -0.04 0.93 0.78 3f8hA1 LEU 90 HD23 0.31 0.00 0.00 -0.04 0.89 1.16 3f8hA1 PRO 91 HA 0.12 0.06 0.44 -0.51 4.44 4.56 3f8hA1 PRO 91 HB2 0.11 0.13 -0.16 -0.04 2.28 2.32 3f8hA1 PRO 91 HB3 0.05 0.01 0.08 -0.04 2.02 2.12 3f8hA1 PRO 91 HG2 -0.08 0.06 0.00 -0.04 2.03 1.97 3f8hA1 PRO 91 HG3 0.05 0.02 0.04 -0.04 2.03 2.10 3f8hA1 PRO 91 HD2 0.30 0.07 0.11 -0.04 3.68 4.12 3f8hA1 PRO 91 HD3 0.22 0.10 0.15 -0.04 3.65 4.08 3f8hA1 GLU 92 H 0.07 0.09 0.11 -0.55 8.60 8.33 3f8hA1 GLU 92 HA 0.01 -0.02 0.36 -0.75 4.29 3.89 3f8hA1 GLU 92 HB2 0.01 -0.03 0.10 -0.04 2.09 2.13 3f8hA1 GLU 92 HB3 0.00 0.01 0.08 -0.04 1.99 2.05 3f8hA1 GLU 92 HG2 -0.06 0.26 -0.25 -0.04 2.34 2.24 3f8hA1 GLU 92 HG3 -0.04 -0.07 0.05 -0.04 2.34 2.24 3f8hA1 ALA 93 H -0.25 0.01 0.13 -0.55 8.40 7.74 3f8hA1 ALA 93 HA -0.71 0.06 0.49 -0.75 4.34 3.42 3f8hA1 ALA 93 HB3 -0.76 0.04 -0.38 -0.04 1.41 0.26 3f8hA1 ARG 94 H -0.09 0.04 0.20 -0.55 8.46 8.06 3f8hA1 ARG 94 HA -0.07 0.16 0.65 -0.75 4.34 4.33 3f8hA1 ARG 94 HB2 -0.01 0.02 0.03 -0.04 1.90 1.89 3f8hA1 ARG 94 HB3 -0.02 -0.02 0.16 -0.04 1.80 1.88 3f8hA1 ARG 94 HG2 -0.04 0.03 -0.10 -0.04 1.67 1.51 3f8hA1 ARG 94 HG3 -0.04 0.04 -0.75 -0.04 1.67 0.87 3f8hA1 ARG 94 HD2 -0.01 -0.03 -0.02 -0.04 3.22 3.11 3f8hA1 ARG 94 HD3 -0.01 -0.06 -0.06 -0.04 3.22 3.04 3f8hA1 GLN 95 H -0.06 0.37 0.20 -0.55 8.47 8.44 3f8hA1 GLN 95 HA 0.03 0.17 0.28 -0.75 4.36 4.09 3f8hA1 GLN 95 HB2 -0.00 0.12 0.20 -0.04 2.15 2.43 3f8hA1 GLN 95 HB3 0.00 -0.06 0.15 -0.04 2.02 2.07 3f8hA1 GLN 95 HG2 -0.04 -0.07 -0.47 -0.04 2.40 1.78 3f8hA1 GLN 95 HG3 -0.02 -0.04 -0.07 -0.04 2.39 2.22 3f8hA1 GLN 95 HE21 -0.10 0.38 0.19 -0.04 6.97 7.40 3f8hA1 GLN 95 HE22 -0.08 -0.09 -0.07 -0.04 7.69 7.40 3f8hA1 GLN 96 H 0.10 -0.07 -0.06 -0.55 8.47 7.89 3f8hA1 GLN 96 HA 0.06 0.10 0.51 -0.75 4.36 4.28 3f8hA1 GLN 96 HB2 0.19 -0.11 0.02 -0.04 2.15 2.20 3f8hA1 GLN 96 HB3 0.06 0.14 0.02 -0.04 2.02 2.20 3f8hA1 GLN 96 HG2 0.01 0.21 0.13 -0.04 2.40 2.70 3f8hA1 GLN 96 HG3 0.03 0.01 0.01 -0.04 2.39 2.40 3f8hA1 GLN 96 HE21 0.11 0.40 0.14 -0.04 6.97 7.59 3f8hA1 GLN 96 HE22 0.03 0.57 0.15 -0.04 7.69 8.40 3f8hA1 SER 97 H 0.05 0.11 0.24 -0.55 8.46 8.31 3f8hA1 SER 97 HA -0.02 0.34 1.00 -0.75 4.49 5.05 3f8hA1 SER 97 HB2 -0.04 0.04 0.17 -0.04 3.95 4.08 3f8hA1 SER 97 HB3 -0.00 0.01 0.13 -0.04 3.93 4.03 3f8hA1 TYR 98 H -0.32 0.61 0.37 -0.55 8.29 8.40 3f8hA1 TYR 98 HA 0.03 0.14 0.57 -0.75 4.56 4.54 3f8hA1 TYR 98 HB2 0.15 -0.05 -0.01 -0.04 3.06 3.10 3f8hA1 TYR 98 HB3 -0.04 0.13 -0.19 -0.04 2.98 2.85 3f8hA1 TYR 98 HD2 0.23 0.05 -0.42 -0.04 7.15 6.97 3f8hA1 TYR 98 HE2 0.26 0.01 -0.42 -0.04 6.85 6.65 3f8hA1 LYS 99 H 0.20 0.25 0.15 -0.55 8.42 8.47 3f8hA1 LYS 99 HA 0.13 0.00 1.02 -0.75 4.32 4.71 3f8hA1 LYS 99 HB2 0.04 0.00 -0.08 -0.04 1.87 1.79 3f8hA1 LYS 99 HB3 0.07 0.00 0.10 -0.04 1.79 1.91 3f8hA1 LYS 99 HG2 0.07 0.00 -0.19 -0.04 1.46 1.30 3f8hA1 LYS 99 HG3 0.05 0.03 -0.01 -0.04 1.46 1.48 3f8hA1 LYS 99 HD2 0.04 0.00 -0.05 -0.04 1.69 1.64 3f8hA1 LYS 99 HD3 0.03 0.00 -0.08 -0.04 1.68 1.59 3f8hA1 LYS 99 HE2 0.02 0.01 -0.04 -0.04 2.99 2.94 3f8hA1 LYS 99 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 3f8hA1 LEU 100 H 0.15 0.78 0.35 -0.55 8.37 9.10 3f8hA1 LEU 100 HA 0.09 0.11 0.59 -0.75 4.35 4.39 3f8hA1 LEU 100 HB2 0.13 -0.00 0.19 -0.04 1.64 1.91 3f8hA1 LEU 100 HB3 0.19 0.05 -0.22 -0.04 1.64 1.62 3f8hA1 LEU 100 HG 0.08 0.11 -0.22 -0.04 1.64 1.57 3f8hA1 LEU 100 HD13 0.17 -0.04 -0.07 -0.04 0.93 0.95 3f8hA1 LEU 100 HD23 0.26 0.02 -0.15 -0.04 0.89 0.98 3f8hA1 PRO 101 HA -0.04 0.25 0.83 -0.51 4.44 4.97 3f8hA1 PRO 101 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 3f8hA1 PRO 101 HB3 -0.02 0.07 0.16 -0.04 2.02 2.20 3f8hA1 PRO 101 HG2 0.03 -0.01 0.12 -0.04 2.03 2.13 3f8hA1 PRO 101 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 3f8hA1 PRO 101 HD2 0.07 0.06 0.30 -0.04 3.68 4.07 3f8hA1 PRO 101 HD3 0.05 0.15 0.22 -0.04 3.65 4.03 3f8hA1 ALA 102 H -0.27 0.73 0.52 -0.55 8.40 8.83 3f8hA1 ALA 102 HA -0.04 0.08 0.66 -0.75 4.34 4.29 3f8hA1 ALA 102 HB3 -0.18 0.01 0.00 -0.04 1.41 1.20 3f8hA1 GLY 103 H -0.05 0.67 0.41 -0.55 8.43 8.91 3f8hA1 GLY 103 HA2 -0.30 0.32 0.98 -0.51 4.01 4.51 3f8hA1 GLY 103 HA3 -0.12 -0.04 0.43 -0.51 4.01 3.78 3f8hA1 SER 104 H -0.08 0.71 0.44 -0.55 8.46 8.99 3f8hA1 SER 104 HA -0.11 0.28 1.25 -0.75 4.49 5.17 3f8hA1 SER 104 HB2 0.39 -0.04 0.05 -0.04 3.95 4.30 3f8hA1 SER 104 HB3 -0.44 0.03 0.03 -0.04 3.93 3.50 3f8hA1 PHE 105 H -0.18 0.66 0.43 -0.55 8.34 8.69 3f8hA1 PHE 105 HA -0.00 0.24 1.09 -0.75 4.62 5.19 3f8hA1 PHE 105 HB2 -0.09 -0.05 0.10 -0.04 3.15 3.08 3f8hA1 PHE 105 HB3 -0.03 0.03 0.09 -0.04 3.06 3.11 3f8hA1 PHE 105 HD2 0.11 0.04 -0.05 -0.04 7.28 7.33 3f8hA1 PHE 105 HE2 0.04 -0.01 -0.10 -0.04 7.38 7.27 3f8hA1 PHE 105 HZ -0.05 -0.00 -0.08 -0.04 7.32 7.15 3f8hA1 PHE 106 H 0.28 0.72 0.40 -0.55 8.34 9.18 3f8hA1 PHE 106 HA -0.01 0.29 1.09 -0.75 4.62 5.24 3f8hA1 PHE 106 HB2 -0.00 -0.12 -0.07 -0.04 3.15 2.92 3f8hA1 PHE 106 HB3 -0.07 0.09 0.02 -0.04 3.06 3.06 3f8hA1 PHE 106 HD2 -0.11 0.05 -0.24 -0.04 7.28 6.94 3f8hA1 PHE 106 HE2 -0.24 0.02 -0.20 -0.04 7.38 6.92 3f8hA1 PHE 106 HZ -0.14 0.03 -0.16 -0.04 7.32 7.01 3f8hA1 ASP 107 H 0.09 0.36 0.36 -0.55 8.40 8.67 3f8hA1 ASP 107 HA 0.07 0.33 1.04 -0.75 4.63 5.32 3f8hA1 ASP 107 HB2 0.02 -0.14 0.05 -0.04 2.71 2.59 3f8hA1 ASP 107 HB3 0.02 0.10 0.10 -0.04 2.70 2.88 3f8hA1 LEU 108 H 0.03 0.69 0.24 -0.55 8.37 8.78 3f8hA1 LEU 108 HA -0.01 0.20 0.95 -0.75 4.35 4.74 3f8hA1 LEU 108 HB2 0.00 0.15 -0.01 -0.04 1.64 1.74 3f8hA1 LEU 108 HB3 -0.02 -0.06 -0.18 -0.04 1.64 1.33 3f8hA1 LEU 108 HG -0.04 0.05 -0.44 -0.04 1.64 1.17 3f8hA1 LEU 108 HD13 0.01 -0.00 -0.49 -0.04 0.93 0.41 3f8hA1 LEU 108 HD23 -0.10 0.00 -0.30 -0.04 0.89 0.45 3f8hA1 ARG 109 H -0.01 0.69 0.26 -0.55 8.46 8.84 3f8hA1 ARG 109 HA -0.01 0.12 0.72 -0.75 4.34 4.42 3f8hA1 ARG 109 HB2 -0.00 0.06 -0.06 -0.04 1.90 1.86 3f8hA1 ARG 109 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 3f8hA1 ARG 109 HG2 -0.01 0.02 -0.15 -0.04 1.67 1.49 3f8hA1 ARG 109 HG3 -0.00 0.01 0.08 -0.04 1.67 1.71 3f8hA1 ARG 109 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 3f8hA1 ARG 109 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.17 3f8hA1 ASP 110 H -0.01 0.21 0.13 -0.55 8.40 8.19 3f8hA1 ASP 110 HA -0.01 0.06 0.37 -0.75 4.63 4.30 3f8hA1 ASP 110 HB2 -0.01 0.13 -0.26 -0.04 2.71 2.53 3f8hA1 ASP 110 HB3 -0.01 0.04 0.22 -0.04 2.70 2.91 3f8hA1 GLY 111 H -0.01 0.02 -0.48 -0.55 8.43 7.42 3f8hA1 GLY 111 HA2 -0.02 0.01 0.21 -0.51 4.01 3.71 3f8hA1 GLY 111 HA3 -0.02 0.11 0.29 -0.51 4.01 3.88 3f8hA1 LEU 112 H -0.03 0.45 -0.30 -0.55 8.37 7.95 3f8hA1 LEU 112 HA -0.06 0.33 1.00 -0.75 4.35 4.86 3f8hA1 LEU 112 HB2 -0.03 -0.01 -0.04 -0.04 1.64 1.53 3f8hA1 LEU 112 HB3 -0.04 -0.04 -0.30 -0.04 1.64 1.21 3f8hA1 LEU 112 HG -0.02 0.07 -0.27 -0.04 1.64 1.37 3f8hA1 LEU 112 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 3f8hA1 LEU 112 HD23 -0.03 0.05 -0.18 -0.04 0.89 0.68 3f8hA1 ILE 113 H -0.11 0.82 0.37 -0.55 8.25 8.79 3f8hA1 ILE 113 HA -0.06 0.16 0.69 -0.75 4.18 4.22 3f8hA1 ILE 113 HB -0.19 0.02 0.10 -0.04 1.89 1.77 3f8hA1 ILE 113 HG12 -0.31 -0.02 -0.07 -0.04 1.49 1.04 3f8hA1 ILE 113 HG13 -0.23 0.04 -0.00 -0.04 1.21 0.98 3f8hA1 ILE 113 HG23 -0.00 0.00 -0.19 -0.04 0.93 0.69 3f8hA1 ILE 113 HD13 -0.63 -0.01 -0.15 -0.04 0.88 0.05 3f8hA1 THR 114 H 0.00 0.64 0.35 -0.55 8.28 8.72 3f8hA1 THR 114 HA -0.01 0.09 0.87 -0.75 4.39 4.58 3f8hA1 THR 114 HB 0.01 0.01 0.01 -0.04 4.32 4.30 3f8hA1 THR 114 HG23 -0.01 0.01 -0.11 -0.04 1.22 1.07 3f8hA1 ARG 115 H 0.03 0.32 0.26 -0.55 8.46 8.52 3f8hA1 ARG 115 HA 0.06 0.29 0.57 -0.75 4.34 4.51 3f8hA1 ARG 115 HB2 0.02 0.11 0.10 -0.04 1.90 2.09 3f8hA1 ARG 115 HB3 -0.01 -0.16 0.08 -0.04 1.80 1.67 3f8hA1 ARG 115 HG2 -0.13 -0.03 -0.61 -0.04 1.67 0.87 3f8hA1 ARG 115 HG3 -0.10 0.18 0.08 -0.04 1.67 1.78 3f8hA1 ARG 115 HD2 -0.63 0.01 -0.15 -0.04 3.22 2.41 3f8hA1 ARG 115 HD3 -0.32 0.02 -0.06 -0.04 3.22 2.82 3f8hA1 VAL 116 H 0.06 0.59 0.29 -0.55 8.24 8.64 3f8hA1 VAL 116 HA -0.29 0.00 1.01 -0.75 4.13 4.10 3f8hA1 VAL 116 HB 0.09 0.00 0.07 -0.04 2.12 2.23 3f8hA1 VAL 116 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.65 3f8hA1 VAL 116 HG23 -0.02 -0.01 -0.24 -0.04 0.95 0.64 3f8hA1 THR 117 H -0.32 0.70 0.39 -0.55 8.28 8.50 3f8hA1 THR 117 HA -0.09 0.28 0.92 -0.75 4.39 4.74 3f8hA1 THR 117 HB -0.15 -0.08 0.07 -0.04 4.32 4.13 3f8hA1 THR 117 HG23 -0.39 0.06 0.01 -0.04 1.22 0.86 3f8hA1 THR 118 H -0.18 0.36 0.21 -0.55 8.28 8.12 3f8hA1 THR 118 HA -0.05 0.26 1.13 -0.75 4.39 4.97 3f8hA1 THR 118 HB 0.09 0.00 0.04 -0.04 4.32 4.42 3f8hA1 THR 118 HG23 0.19 -0.00 -0.16 -0.04 1.22 1.21 3f8hA1 TYR 119 H 0.13 0.97 0.48 -0.55 8.29 9.32 3f8hA1 TYR 119 HA -0.08 0.20 1.01 -0.75 4.56 4.94 3f8hA1 TYR 119 HB2 0.04 -0.02 0.08 -0.04 3.06 3.12 3f8hA1 TYR 119 HB3 -0.04 -0.04 0.06 -0.04 2.98 2.92 3f8hA1 TYR 119 HD2 0.11 0.02 -0.03 -0.04 7.15 7.20 3f8hA1 TYR 119 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 3f8hA1 TYR 120 H -0.27 0.33 0.26 -0.55 8.29 8.06 3f8hA1 TYR 120 HA 0.02 0.10 0.45 -0.75 4.56 4.37 3f8hA1 TYR 120 HB2 -0.01 0.08 0.12 -0.04 3.06 3.21 3f8hA1 TYR 120 HB3 -0.03 0.14 0.05 -0.04 2.98 3.10 3f8hA1 TYR 120 HD2 -0.03 0.00 -0.55 -0.04 7.15 6.54 3f8hA1 TYR 120 HE2 -0.13 0.02 -0.13 -0.04 6.85 6.57 3f8hA1 ASN 121 H 0.17 0.30 0.14 -0.55 8.53 8.59 3f8hA1 ASN 121 HA 0.01 0.09 0.75 -0.75 4.76 4.85 3f8hA1 ASN 121 HB2 0.06 0.09 0.15 -0.04 2.88 3.14 3f8hA1 ASN 121 HB3 0.11 0.04 0.25 -0.04 2.79 3.15 3f8hA1 ASN 121 HD21 0.03 0.04 0.02 -0.04 7.03 7.08 3f8hA1 ASN 121 HD22 0.03 0.07 0.05 -0.04 7.74 7.85 3f8hA1 LEU 122 H -0.06 0.32 0.26 -0.55 8.37 8.34 3f8hA1 LEU 122 HA 0.36 0.11 0.30 -0.75 4.35 4.37 3f8hA1 LEU 122 HB2 -0.13 0.10 0.11 -0.04 1.64 1.68 3f8hA1 LEU 122 HB3 0.00 -0.03 0.16 -0.04 1.64 1.73 3f8hA1 LEU 122 HG 0.16 -0.01 -0.18 -0.04 1.64 1.56 3f8hA1 LEU 122 HD13 0.25 0.01 0.01 -0.04 0.93 1.16 3f8hA1 LEU 122 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 3f8hA1 SER 123 H 0.07 0.10 -0.03 -0.55 8.46 8.04 3f8hA1 SER 123 HA 0.09 0.13 0.39 -0.75 4.49 4.35 3f8hA1 SER 123 HB2 0.05 -0.05 0.06 -0.04 3.95 3.97 3f8hA1 SER 123 HB3 0.04 0.07 -0.00 -0.04 3.93 4.00 3f8hA1 ASP 124 H 0.11 0.05 -0.36 -0.55 8.40 7.66 3f8hA1 ASP 124 HA 0.06 0.08 0.42 -0.75 4.63 4.43 3f8hA1 ASP 124 HB2 0.07 -0.05 0.11 -0.04 2.71 2.80 3f8hA1 ASP 124 HB3 0.13 0.14 0.15 -0.04 2.70 3.08 3f8hA1 TRP 125 H 0.31 0.43 -0.11 -0.55 7.97 8.05 3f8hA1 TRP 125 HA -0.02 0.04 0.37 -0.75 4.62 4.25 3f8hA1 TRP 125 HB2 -0.02 0.01 0.03 -0.04 3.23 3.20 3f8hA1 TRP 125 HB3 0.01 0.07 0.10 -0.04 3.23 3.37 3f8hA1 TRP 125 HD1 -0.39 -0.03 -0.12 -0.04 7.22 6.64 3f8hA1 TRP 125 HE1 -2.17 0.01 -0.19 -0.04 10.20 7.81 3f8hA1 TRP 125 HE3 -0.06 0.03 -0.16 -0.04 7.59 7.36 3f8hA1 TRP 125 HZ2 -0.79 0.01 -0.13 -0.04 7.44 6.48 3f8hA1 TRP 125 HZ3 -0.09 0.00 -0.05 -0.04 7.13 6.95 3f8hA1 TRP 125 HH2 -0.91 0.04 -0.10 -0.04 7.19 6.19 3f8hA1 ILE 126 H 0.22 0.57 -0.19 -0.55 8.25 8.30 3f8hA1 ILE 126 HA -0.29 0.03 0.30 -0.75 4.18 3.47 3f8hA1 ILE 126 HB 0.08 0.08 0.14 -0.04 1.89 2.15 3f8hA1 ILE 126 HG12 0.29 -0.01 0.04 -0.04 1.49 1.77 3f8hA1 ILE 126 HG13 0.39 0.12 0.07 -0.04 1.21 1.75 3f8hA1 ILE 126 HG23 0.02 -0.01 -0.10 -0.04 0.93 0.80 3f8hA1 ILE 126 HD13 0.15 -0.02 -0.03 -0.04 0.88 0.94 3f8hA1 LYS 127 H -0.02 0.32 -0.36 -0.55 8.42 7.81 3f8hA1 LYS 127 HA -0.05 0.03 0.38 -0.75 4.32 3.93 3f8hA1 LYS 127 HB2 -0.00 -0.00 0.13 -0.04 1.87 1.95 3f8hA1 LYS 127 HB3 -0.01 0.13 0.23 -0.04 1.79 2.10 3f8hA1 GLN 128 H -0.13 0.52 -0.09 -0.55 8.47 8.22 3f8hA1 GLN 128 HA -0.07 -0.01 0.32 -0.75 4.36 3.85 3f8hA1 GLN 128 HB2 -0.25 0.12 0.21 -0.04 2.15 2.19 3f8hA1 GLN 128 HB3 -0.06 0.03 0.08 -0.04 2.02 2.03 3f8hA1 GLN 128 HG2 0.00 -0.04 0.09 -0.04 2.40 2.41 3f8hA1 GLN 128 HG3 -0.00 0.17 0.10 -0.04 2.39 2.61 3f8hA1 GLN 128 HE21 0.14 0.42 0.10 -0.04 6.97 7.58 3f8hA1 GLN 128 HE22 0.10 -0.07 -0.05 -0.04 7.69 7.62 3f8hA1 VAL 129 H -0.53 0.45 -0.17 -0.55 8.24 7.44 3f8hA1 VAL 129 HA -0.16 0.11 0.51 -0.75 4.13 3.83 3f8hA1 VAL 129 HB -0.19 -0.02 0.04 -0.04 2.12 1.91 3f8hA1 VAL 129 HG13 -0.67 -0.00 -0.14 -0.04 0.97 0.12 3f8hA1 VAL 129 HG23 -1.16 0.05 -0.08 -0.04 0.95 -0.27 3f8hA1 SER 130 H -0.17 0.35 -0.39 -0.55 8.46 7.70 3f8hA1 SER 130 HA -0.05 0.07 0.59 -0.75 4.49 4.34 3f8hA1 SER 130 HB2 -0.06 0.07 0.11 -0.04 3.95 4.03 3f8hA1 SER 130 HB3 -0.03 -0.11 0.11 -0.04 3.93 3.86 3f8hA1 ALA 131 H -0.07 0.26 -0.44 -0.55 8.40 7.60 3f8hA1 ALA 131 HA -0.02 0.04 0.28 -0.75 4.34 3.88 3f8hA1 ALA 131 HB3 -0.03 0.05 0.10 -0.04 1.41 1.48