============================================================================= 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. HIS 18 0.900 -17.453 54.967 -25.370 -99.200 -91.000 PHE 20 1.000 -10.242 50.574 -33.731 -99.200 -91.000 PHE 26 1.000 -19.033 45.565 -31.929 -99.200 -91.000 TYR 31 0.840 -19.548 52.454 -16.654 -99.200 -91.000 PHE 43 1.000 8.231 60.259 -9.425 -99.200 -91.000 TYR 49 0.840 -8.615 66.785 -12.031 -99.200 -91.000 PHE 51 1.000 -13.951 57.897 -11.284 -99.200 -91.000 TYR 55 0.840 -13.777 62.521 -19.794 -99.200 -91.000 TYR 59 0.840 -8.440 71.005 -23.338 -99.200 -91.000 PHE 69 1.000 4.942 68.221 -18.353 -99.200 -91.000 TYR 70 0.840 -0.276 69.388 -16.912 -99.200 -91.000 HIS 77 0.900 -5.292 63.920 -29.552 -99.200 -91.000 PHE 91 1.000 -18.058 47.783 -12.916 -99.200 -91.000 PHE 98 1.000 -22.424 48.268 -19.253 -99.200 -91.000 TYR 109 0.840 -10.799 38.876 -14.156 -99.200 -91.000 HIS 114 0.900 -19.367 46.909 -7.583 -99.200 -91.000 HIS 125 0.900 -20.459 35.488 -20.837 -99.200 -91.000 PHE 142 1.000 -6.079 49.183 -34.386 -99.200 -91.000 PHE 165 1.000 -9.086 38.167 -29.666 -99.200 -91.000 HIS 175 0.900 -15.368 33.947 -19.561 -99.200 -91.000 PHE 179 1.000 -24.252 33.745 -12.646 -99.200 -91.000 TYR 180 0.840 -25.312 43.151 -14.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3fdfB1 SER 5 HA 0.04 -0.08 0.19 -0.75 4.49 3.89 3fdfB1 SER 5 HB2 0.04 -0.03 0.10 -0.04 3.95 4.02 3fdfB1 SER 5 HB3 0.04 0.06 0.17 -0.04 3.93 4.15 3fdfB1 LYS 6 H 0.04 0.12 0.00 -0.55 8.42 8.04 3fdfB1 LYS 6 HA 0.08 0.20 0.67 -0.75 4.32 4.52 3fdfB1 LYS 6 HB2 0.05 -0.06 0.17 -0.04 1.87 1.99 3fdfB1 LYS 6 HB3 0.06 0.04 0.17 -0.04 1.79 2.03 3fdfB1 LYS 6 HG2 0.03 0.06 -0.01 -0.04 1.46 1.50 3fdfB1 LYS 6 HG3 0.03 -0.02 -0.00 -0.04 1.46 1.42 3fdfB1 LYS 6 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 3fdfB1 LYS 6 HD3 0.02 -0.03 0.03 -0.04 1.68 1.66 3fdfB1 LYS 6 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 3fdfB1 LYS 6 HE3 0.02 0.04 0.02 -0.04 2.99 3.03 3fdfB1 LEU 7 H 0.07 0.38 -0.82 -0.55 8.37 7.46 3fdfB1 LEU 7 HA 0.08 -0.12 0.28 -0.75 4.35 3.83 3fdfB1 LEU 7 HB2 0.07 -0.06 -0.06 -0.04 1.64 1.56 3fdfB1 LEU 7 HB3 0.06 0.03 0.06 -0.04 1.64 1.75 3fdfB1 LEU 7 HG 0.05 -0.01 -0.04 -0.04 1.64 1.60 3fdfB1 LEU 7 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 3fdfB1 LEU 7 HD23 0.14 0.01 -0.07 -0.04 0.89 0.93 3fdfB1 ALA 8 H 0.10 0.02 0.14 -0.55 8.40 8.11 3fdfB1 ALA 8 HA 0.16 0.26 0.73 -0.75 4.34 4.74 3fdfB1 ALA 8 HB3 0.10 -0.02 0.20 -0.04 1.41 1.64 3fdfB1 VAL 9 H 0.16 0.69 0.51 -0.55 8.24 9.06 3fdfB1 VAL 9 HA 0.09 0.09 1.02 -0.75 4.13 4.58 3fdfB1 VAL 9 HB -0.01 0.01 0.04 -0.04 2.12 2.11 3fdfB1 VAL 9 HG13 -0.10 -0.02 -0.04 -0.04 0.97 0.77 3fdfB1 VAL 9 HG23 -0.06 0.08 -0.05 -0.04 0.95 0.87 3fdfB1 ALA 10 H -0.15 0.49 0.34 -0.55 8.40 8.53 3fdfB1 ALA 10 HA -0.34 0.28 0.83 -0.75 4.34 4.36 3fdfB1 ALA 10 HB3 -1.29 -0.02 -0.07 -0.04 1.41 -0.01 3fdfB1 VAL 11 H -0.16 0.50 0.35 -0.55 8.24 8.38 3fdfB1 VAL 11 HA -0.09 0.26 0.97 -0.75 4.13 4.52 3fdfB1 VAL 11 HB -0.04 0.00 0.04 -0.04 2.12 2.08 3fdfB1 VAL 11 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 3fdfB1 VAL 11 HG23 -0.06 0.01 -0.17 -0.04 0.95 0.69 3fdfB1 VAL 12 H -0.07 0.64 0.29 -0.55 8.24 8.55 3fdfB1 VAL 12 HA -0.00 0.19 1.04 -0.75 4.13 4.60 3fdfB1 VAL 12 HB -0.22 0.03 -0.04 -0.04 2.12 1.85 3fdfB1 VAL 12 HG13 -0.11 0.01 -0.41 -0.04 0.97 0.41 3fdfB1 VAL 12 HG23 -0.09 -0.02 -0.39 -0.04 0.95 0.41 3fdfB1 CYS 13 H 0.03 0.47 0.29 -0.55 8.50 8.75 3fdfB1 CYS 13 HA 0.01 0.12 0.80 -0.75 4.58 4.76 3fdfB1 CYS 13 HB2 0.03 0.10 0.22 -0.04 2.97 3.28 3fdfB1 CYS 13 HB3 0.03 -0.08 0.08 -0.04 2.97 2.96 3fdfB1 SER 14 H 0.05 0.12 0.25 -0.55 8.46 8.33 3fdfB1 SER 14 HA 0.09 0.05 1.13 -0.75 4.49 5.01 3fdfB1 SER 14 HB2 0.05 -0.01 0.17 -0.04 3.95 4.11 3fdfB1 SER 14 HB3 0.06 0.11 0.04 -0.04 3.93 4.09 3fdfB1 SER 15 H 0.09 0.05 0.20 -0.55 8.46 8.25 3fdfB1 SER 15 HA 0.19 0.29 0.94 -0.75 4.49 5.15 3fdfB1 SER 15 HB2 0.05 0.08 0.11 -0.04 3.95 4.15 3fdfB1 SER 15 HB3 -0.01 0.04 0.22 -0.04 3.93 4.14 3fdfB1 ASN 16 H 0.14 -0.14 -0.12 -0.55 8.53 7.86 3fdfB1 ASN 16 HA 0.12 0.02 0.03 -0.75 4.76 4.17 3fdfB1 ASN 16 HB2 0.22 -0.02 -0.53 -0.04 2.88 2.51 3fdfB1 ASN 16 HB3 0.31 0.23 -0.02 -0.04 2.79 3.26 3fdfB1 ASN 16 HD21 0.08 0.07 -0.18 -0.04 7.03 6.95 3fdfB1 ASN 16 HD22 0.09 -0.11 -0.18 -0.04 7.74 7.50 3fdfB1 ASN 18 HA -0.01 0.11 0.25 -0.75 4.76 4.35 3fdfB1 ASN 18 HB2 0.01 0.06 0.04 -0.04 2.88 2.95 3fdfB1 ASN 18 HB3 0.02 -0.24 0.12 -0.04 2.79 2.65 3fdfB1 ASN 18 HD21 0.01 0.02 -0.21 -0.04 7.03 6.81 3fdfB1 ASN 18 HD22 0.00 0.08 -0.08 -0.04 7.74 7.70 3fdfB1 ARG 19 H 0.02 -0.02 0.08 -0.55 8.46 7.99 3fdfB1 ARG 19 HA 0.02 0.19 0.39 -0.75 4.34 4.19 3fdfB1 ARG 19 HB2 0.02 -0.25 0.15 -0.04 1.90 1.78 3fdfB1 ARG 19 HB3 0.01 0.11 -0.04 -0.04 1.80 1.85 3fdfB1 ARG 19 HG2 0.01 0.11 -0.02 -0.04 1.67 1.73 3fdfB1 ARG 19 HG3 0.02 -0.13 0.07 -0.04 1.67 1.59 3fdfB1 ARG 19 HD2 0.01 0.19 -0.00 -0.04 3.22 3.37 3fdfB1 ARG 19 HD3 0.01 0.03 -0.25 -0.04 3.22 2.97 3fdfB1 SER 20 H 0.03 -0.11 -0.15 -0.55 8.46 7.69 3fdfB1 SER 20 HA 0.01 0.09 -0.01 -0.75 4.49 3.83 3fdfB1 SER 20 HB2 0.01 0.22 -0.05 -0.04 3.95 4.10 3fdfB1 SER 20 HB3 0.03 -0.22 -0.01 -0.04 3.93 3.68 3fdfB1 GLU 22 HA 0.03 -0.08 0.30 -0.75 4.29 3.78 3fdfB1 GLU 22 HB2 0.03 -0.03 0.06 -0.04 2.09 2.10 3fdfB1 GLU 22 HB3 0.03 0.08 0.12 -0.04 1.99 2.19 3fdfB1 GLU 22 HG2 0.05 0.43 0.03 -0.04 2.34 2.81 3fdfB1 GLU 22 HG3 0.07 -0.14 -0.05 -0.04 2.34 2.18 3fdfB1 ALA 23 H 0.05 0.59 -0.74 -0.55 8.40 7.75 3fdfB1 ALA 23 HA 0.09 -0.03 0.46 -0.75 4.34 4.11 3fdfB1 ALA 23 HB3 0.02 0.01 -0.02 -0.04 1.41 1.38 3fdfB1 HIS 24 H 0.13 0.42 0.39 -0.55 8.41 8.80 3fdfB1 HIS 24 HA 0.01 0.04 0.38 -0.75 4.63 4.30 3fdfB1 HIS 24 HB2 -0.02 0.03 -0.05 -0.04 3.26 3.18 3fdfB1 HIS 24 HB3 -0.01 -0.01 -0.15 -0.04 3.20 2.99 3fdfB1 HIS 24 HD2 -0.03 -0.06 -0.07 -0.04 6.97 6.76 3fdfB1 HIS 24 HE1 0.02 0.04 0.03 -0.04 7.75 7.80 3fdfB1 ASN 25 H 0.07 0.21 -0.43 -0.55 8.53 7.83 3fdfB1 ASN 25 HA -0.03 0.08 0.38 -0.75 4.76 4.43 3fdfB1 ASN 25 HB2 -0.05 -0.02 0.03 -0.04 2.88 2.80 3fdfB1 ASN 25 HB3 0.06 0.19 0.15 -0.04 2.79 3.14 3fdfB1 ASN 25 HD21 -0.02 -0.04 -0.04 -0.04 7.03 6.88 3fdfB1 ASN 25 HD22 0.02 0.01 -0.02 -0.04 7.74 7.70 3fdfB1 PHE 26 H 0.21 0.43 0.06 -0.55 8.34 8.50 3fdfB1 PHE 26 HA -0.05 0.00 0.34 -0.75 4.62 4.16 3fdfB1 PHE 26 HB2 -0.07 0.05 0.09 -0.04 3.15 3.19 3fdfB1 PHE 26 HB3 -0.06 0.11 -0.04 -0.04 3.06 3.02 3fdfB1 PHE 26 HD2 -0.14 0.03 -0.06 -0.04 7.28 7.07 3fdfB1 PHE 26 HE2 -0.33 -0.01 -0.02 -0.04 7.38 6.98 3fdfB1 PHE 26 HZ -0.72 -0.04 -0.01 -0.04 7.32 6.51 3fdfB1 LEU 27 H 0.18 0.39 -0.39 -0.55 8.37 8.01 3fdfB1 LEU 27 HA 0.31 0.07 0.48 -0.75 4.35 4.45 3fdfB1 LEU 27 HB2 0.13 0.12 0.04 -0.04 1.64 1.88 3fdfB1 LEU 27 HB3 0.17 -0.04 -0.15 -0.04 1.64 1.58 3fdfB1 LEU 27 HG 0.08 -0.04 -0.08 -0.04 1.64 1.56 3fdfB1 LEU 27 HD13 -0.06 0.00 -0.14 -0.04 0.93 0.69 3fdfB1 LEU 27 HD23 -0.16 0.04 -0.02 -0.04 0.89 0.70 3fdfB1 ALA 28 H 0.18 0.47 -0.10 -0.55 8.40 8.40 3fdfB1 ALA 28 HA 0.13 0.23 0.38 -0.75 4.34 4.34 3fdfB1 ALA 28 HB3 0.17 -0.01 0.14 -0.04 1.41 1.67 3fdfB1 LYS 29 H -0.01 0.63 -0.24 -0.55 8.42 8.24 3fdfB1 LYS 29 HA -0.07 0.00 0.39 -0.75 4.32 3.89 3fdfB1 LYS 29 HB2 -0.23 0.10 0.12 -0.04 1.87 1.82 3fdfB1 LYS 29 HB3 -0.19 -0.09 -0.02 -0.04 1.79 1.45 3fdfB1 LYS 29 HG2 -0.08 -0.05 0.02 -0.04 1.46 1.30 3fdfB1 LYS 29 HG3 -0.08 0.17 0.05 -0.04 1.46 1.55 3fdfB1 LYS 29 HD2 -0.16 -0.02 -0.10 -0.04 1.69 1.36 3fdfB1 LYS 29 HD3 -0.15 -0.05 -0.03 -0.04 1.68 1.41 3fdfB1 LYS 29 HE2 -0.06 0.02 -0.03 -0.04 2.99 2.87 3fdfB1 LYS 29 HE3 -0.05 -0.06 -0.03 -0.04 2.99 2.80 3fdfB1 LYS 30 H -0.09 0.49 -0.06 -0.55 8.42 8.20 3fdfB1 LYS 30 HA -0.13 -0.05 0.38 -0.75 4.32 3.77 3fdfB1 LYS 30 HB2 0.10 0.09 0.13 -0.04 1.87 2.15 3fdfB1 LYS 30 HB3 -0.09 -0.06 0.14 -0.04 1.79 1.73 3fdfB1 LYS 30 HG2 -0.21 0.11 0.11 -0.04 1.46 1.44 3fdfB1 LYS 30 HG3 0.06 -0.02 0.03 -0.04 1.46 1.49 3fdfB1 LYS 30 HD2 -0.07 -0.02 0.07 -0.04 1.69 1.63 3fdfB1 LYS 30 HD3 -0.15 -0.01 -0.01 -0.04 1.68 1.47 3fdfB1 LYS 30 HE2 -0.06 -0.06 -0.00 -0.04 2.99 2.82 3fdfB1 LYS 30 HE3 -0.19 -0.01 0.00 -0.04 2.99 2.75 3fdfB1 GLY 31 H -0.06 0.27 -1.25 -0.55 8.43 6.83 3fdfB1 GLY 31 HA2 -0.09 -0.02 0.34 -0.51 4.01 3.73 3fdfB1 GLY 31 HA3 -0.23 0.06 0.85 -0.51 4.01 4.18 3fdfB1 PHE 32 H -0.38 0.13 -0.18 -0.55 8.34 7.35 3fdfB1 PHE 32 HA 0.02 -0.01 0.31 -0.75 4.62 4.18 3fdfB1 PHE 32 HB2 0.02 -0.02 -0.20 -0.04 3.15 2.91 3fdfB1 PHE 32 HB3 0.02 -0.01 -0.11 -0.04 3.06 2.92 3fdfB1 PHE 32 HD2 0.02 -0.00 -0.01 -0.04 7.28 7.24 3fdfB1 PHE 32 HE2 0.01 -0.01 -0.07 -0.04 7.38 7.27 3fdfB1 PHE 32 HZ 0.00 -0.10 -0.13 -0.04 7.32 7.05 3fdfB1 ASN 33 H 0.21 0.23 0.13 -0.55 8.53 8.56 3fdfB1 ASN 33 HA 0.10 0.12 0.72 -0.75 4.76 4.95 3fdfB1 ASN 33 HB2 0.09 -0.00 0.16 -0.04 2.88 3.08 3fdfB1 ASN 33 HB3 0.12 0.13 0.29 -0.04 2.79 3.29 3fdfB1 ASN 33 HD21 0.05 -0.06 0.01 -0.04 7.03 6.99 3fdfB1 ASN 33 HD22 0.05 0.01 0.05 -0.04 7.74 7.81 3fdfB1 VAL 34 H 0.08 0.31 0.10 -0.55 8.24 8.18 3fdfB1 VAL 34 HA 0.03 0.37 1.05 -0.75 4.13 4.82 3fdfB1 VAL 34 HB 0.03 -0.01 -0.25 -0.04 2.12 1.84 3fdfB1 VAL 34 HG13 0.04 0.02 -0.04 -0.04 0.97 0.95 3fdfB1 VAL 34 HG23 -0.17 -0.03 -0.23 -0.04 0.95 0.48 3fdfB1 ARG 35 H -0.13 0.44 0.34 -0.55 8.46 8.56 3fdfB1 ARG 35 HA -0.35 0.14 0.81 -0.75 4.34 4.18 3fdfB1 ARG 35 HB2 0.23 -0.01 0.00 -0.04 1.90 2.09 3fdfB1 ARG 35 HB3 0.02 -0.03 0.07 -0.04 1.80 1.83 3fdfB1 ARG 35 HG2 0.18 -0.04 -0.61 -0.04 1.67 1.15 3fdfB1 ARG 35 HG3 0.65 0.02 -0.11 -0.04 1.67 2.18 3fdfB1 ARG 35 HD2 0.08 0.06 -0.03 -0.04 3.22 3.29 3fdfB1 ARG 35 HD3 0.13 -0.02 -0.08 -0.04 3.22 3.21 3fdfB1 SER 36 H -0.38 0.21 0.19 -0.55 8.46 7.93 3fdfB1 SER 36 HA -0.20 0.38 1.16 -0.75 4.49 5.08 3fdfB1 SER 36 HB2 -0.02 -0.11 0.05 -0.04 3.95 3.82 3fdfB1 SER 36 HB3 -0.06 0.07 -0.04 -0.04 3.93 3.85 3fdfB1 TYR 37 H 0.03 0.44 0.40 -0.55 8.29 8.61 3fdfB1 TYR 37 HA 0.04 0.32 0.86 -0.75 4.56 5.02 3fdfB1 TYR 37 HB2 0.07 -0.03 -0.11 -0.04 3.06 2.95 3fdfB1 TYR 37 HB3 0.07 -0.07 0.01 -0.04 2.98 2.95 3fdfB1 TYR 37 HD2 -0.02 0.01 -0.41 -0.04 7.15 6.68 3fdfB1 TYR 37 HE2 0.00 -0.00 -0.20 -0.04 6.85 6.61 3fdfB1 GLY 38 H 0.13 0.49 0.34 -0.55 8.43 8.84 3fdfB1 GLY 38 HA2 0.12 0.25 0.55 -0.51 4.01 4.42 3fdfB1 GLY 38 HA3 0.26 -0.07 -0.18 -0.51 4.01 3.52 3fdfB1 THR 39 H 0.11 0.11 0.37 -0.55 8.28 8.33 3fdfB1 THR 39 HA 0.08 0.15 1.05 -0.75 4.39 4.91 3fdfB1 THR 39 HB 0.04 0.05 0.12 -0.04 4.32 4.49 3fdfB1 THR 39 HG23 -0.06 0.03 -0.11 -0.04 1.22 1.04 3fdfB1 GLY 40 H 0.23 0.40 0.18 -0.55 8.43 8.69 3fdfB1 GLY 40 HA2 0.11 0.01 0.42 -0.51 4.01 4.04 3fdfB1 GLY 40 HA3 0.14 0.09 0.39 -0.51 4.01 4.12 3fdfB1 GLU 41 H 0.09 0.07 0.20 -0.55 8.60 8.41 3fdfB1 GLU 41 HA 0.15 0.18 0.63 -0.75 4.29 4.50 3fdfB1 GLU 41 HB2 0.05 -0.02 -0.01 -0.04 2.09 2.07 3fdfB1 GLU 41 HB3 0.07 0.02 0.10 -0.04 1.99 2.13 3fdfB1 GLU 41 HG2 0.07 0.09 0.01 -0.04 2.34 2.47 3fdfB1 GLU 41 HG3 0.06 -0.07 0.11 -0.04 2.34 2.40 3fdfB1 ARG 42 H 0.03 0.06 0.05 -0.55 8.46 8.04 3fdfB1 ARG 42 HA -0.19 0.09 0.66 -0.75 4.34 4.15 3fdfB1 ARG 42 HB2 -0.04 -0.12 -0.09 -0.04 1.90 1.61 3fdfB1 ARG 42 HB3 -0.09 0.19 -0.06 -0.04 1.80 1.80 3fdfB1 ARG 42 HG2 -0.03 -0.02 -0.21 -0.04 1.67 1.37 3fdfB1 ARG 42 HG3 0.01 0.18 -0.18 -0.04 1.67 1.64 3fdfB1 ARG 42 HD2 0.00 0.00 -0.12 -0.04 3.22 3.06 3fdfB1 ARG 42 HD3 0.01 -0.07 -0.19 -0.04 3.22 2.92 3fdfB1 VAL 43 H -0.47 0.49 0.11 -0.55 8.24 7.81 3fdfB1 VAL 43 HA -0.32 0.02 0.65 -0.75 4.13 3.73 3fdfB1 VAL 43 HB -0.16 -0.05 0.01 -0.04 2.12 1.88 3fdfB1 VAL 43 HG13 -0.06 0.02 -0.09 -0.04 0.97 0.79 3fdfB1 VAL 43 HG23 -0.79 0.01 -0.12 -0.04 0.95 0.01 3fdfB1 LYS 44 H -0.03 0.13 0.19 -0.55 8.42 8.16 3fdfB1 LYS 44 HA 0.07 0.38 1.01 -0.75 4.32 5.02 3fdfB1 LYS 44 HB2 0.03 0.02 -0.09 -0.04 1.87 1.78 3fdfB1 LYS 44 HB3 0.00 -0.01 -0.19 -0.04 1.79 1.56 3fdfB1 LYS 44 HG2 0.02 -0.01 -0.10 -0.04 1.46 1.33 3fdfB1 LYS 44 HG3 0.00 -0.00 -0.04 -0.04 1.46 1.38 3fdfB1 LYS 44 HD2 0.02 0.07 -0.19 -0.04 1.69 1.55 3fdfB1 LYS 44 HD3 0.03 0.01 -0.20 -0.04 1.68 1.48 3fdfB1 LYS 44 HE2 0.03 0.00 -0.04 -0.04 2.99 2.95 3fdfB1 LYS 44 HE3 0.03 0.00 -0.01 -0.04 2.99 2.97 3fdfB1 LEU 45 H 0.06 0.50 0.24 -0.55 8.37 8.63 3fdfB1 LEU 45 HA 0.03 0.15 0.81 -0.75 4.35 4.58 3fdfB1 LEU 45 HB2 -0.00 -0.01 -0.03 -0.04 1.64 1.55 3fdfB1 LEU 45 HB3 -0.01 0.04 0.11 -0.04 1.64 1.74 3fdfB1 LEU 45 HG 0.01 0.07 -0.58 -0.04 1.64 1.10 3fdfB1 LEU 45 HD13 0.06 0.07 -0.14 -0.04 0.93 0.88 3fdfB1 LEU 45 HD23 -0.06 0.00 -0.09 -0.04 0.89 0.70 3fdfB1 PRO 46 HA 0.11 0.00 0.51 -0.51 4.44 4.55 3fdfB1 PRO 46 HB2 0.11 0.01 0.12 -0.04 2.28 2.47 3fdfB1 PRO 46 HB3 0.11 0.07 0.10 -0.04 2.02 2.26 3fdfB1 PRO 46 HG2 0.03 0.04 0.10 -0.04 2.03 2.16 3fdfB1 PRO 46 HG3 0.05 0.02 0.08 -0.04 2.03 2.13 3fdfB1 PRO 46 HD2 0.02 0.13 0.22 -0.04 3.68 4.00 3fdfB1 PRO 46 HD3 0.03 0.13 0.23 -0.04 3.65 4.00 3fdfB1 GLY 47 H 0.17 0.17 0.18 -0.55 8.43 8.40 3fdfB1 GLY 47 HA2 0.34 0.15 0.78 -0.51 4.01 4.78 3fdfB1 GLY 47 HA3 0.17 0.18 0.31 -0.51 4.01 4.16 3fdfB1 ALA 49 HA 0.19 0.00 0.28 -0.75 4.34 4.06 3fdfB1 ALA 49 HB3 -0.01 -0.03 0.16 -0.04 1.41 1.49 3fdfB1 PHE 50 H -0.11 -0.06 0.15 -0.55 8.34 7.77 3fdfB1 PHE 50 HA 0.03 0.23 0.38 -0.75 4.62 4.50 3fdfB1 PHE 50 HB2 0.03 -0.01 0.13 -0.04 3.15 3.25 3fdfB1 PHE 50 HB3 0.04 0.15 -0.10 -0.04 3.06 3.11 3fdfB1 PHE 50 HD2 0.02 -0.03 -0.14 -0.04 7.28 7.09 3fdfB1 PHE 50 HE2 0.01 0.00 -0.04 -0.04 7.38 7.32 3fdfB1 PHE 50 HZ 0.01 -0.00 -0.03 -0.04 7.32 7.26 3fdfB1 ASP 51 H -0.21 0.07 0.16 -0.55 8.40 7.87 3fdfB1 ASP 51 HA -0.16 0.16 0.66 -0.75 4.63 4.54 3fdfB1 ASP 51 HB2 -0.16 0.02 0.04 -0.04 2.71 2.57 3fdfB1 ASP 51 HB3 -0.14 0.03 0.16 -0.04 2.70 2.71 3fdfB1 LYS 52 H -0.01 -0.09 -0.39 -0.55 8.42 7.37 3fdfB1 LYS 52 HA -0.01 0.22 0.63 -0.75 4.32 4.41 3fdfB1 LYS 52 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 3fdfB1 LYS 52 HB3 -0.01 0.07 0.05 -0.04 1.79 1.86 3fdfB1 LYS 52 HG2 -0.04 0.20 -0.35 -0.04 1.46 1.23 3fdfB1 LYS 52 HG3 -0.06 -0.31 -0.32 -0.04 1.46 0.74 3fdfB1 LYS 52 HD2 -0.04 -0.04 -0.03 -0.04 1.69 1.54 3fdfB1 LYS 52 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 3fdfB1 LYS 52 HE2 -0.02 -0.01 -0.00 -0.04 2.99 2.92 3fdfB1 LYS 52 HE3 -0.02 0.05 -0.01 -0.04 2.99 2.97 3fdfB1 PRO 53 HA 0.08 0.13 0.75 -0.51 4.44 4.88 3fdfB1 PRO 53 HB2 0.05 0.11 -0.01 -0.04 2.28 2.38 3fdfB1 PRO 53 HB3 0.08 -0.01 -0.07 -0.04 2.02 1.99 3fdfB1 PRO 53 HG2 0.01 0.00 -0.18 -0.04 2.03 1.82 3fdfB1 PRO 53 HG3 0.03 0.04 -0.12 -0.04 2.03 1.93 3fdfB1 PRO 53 HD2 -0.00 0.13 0.02 -0.04 3.68 3.78 3fdfB1 PRO 53 HD3 0.02 0.11 -0.39 -0.04 3.65 3.35 3fdfB1 ASN 54 H 0.05 0.63 0.09 -0.55 8.53 8.75 3fdfB1 ASN 54 HA -0.05 0.14 0.79 -0.75 4.76 4.89 3fdfB1 ASN 54 HB2 0.06 -0.01 0.06 -0.04 2.88 2.95 3fdfB1 ASN 54 HB3 0.30 0.01 -0.07 -0.04 2.79 2.99 3fdfB1 ASN 54 HD21 0.08 -0.00 -0.17 -0.04 7.03 6.89 3fdfB1 ASN 54 HD22 0.02 0.06 -0.62 -0.04 7.74 7.15 3fdfB1 VAL 55 H -0.19 0.23 0.12 -0.55 8.24 7.85 3fdfB1 VAL 55 HA -0.01 0.26 1.02 -0.75 4.13 4.65 3fdfB1 VAL 55 HB -0.13 -0.02 0.05 -0.04 2.12 1.98 3fdfB1 VAL 55 HG13 -0.06 -0.00 -0.23 -0.04 0.97 0.64 3fdfB1 VAL 55 HG23 -0.04 0.02 -0.21 -0.04 0.95 0.68 3fdfB1 TYR 56 H 0.08 1.00 0.34 -0.55 8.29 9.16 3fdfB1 TYR 56 HA -0.06 0.17 1.08 -0.75 4.56 5.01 3fdfB1 TYR 56 HB2 -0.12 -0.00 -0.03 -0.04 3.06 2.86 3fdfB1 TYR 56 HB3 -0.07 0.05 0.07 -0.04 2.98 2.99 3fdfB1 TYR 56 HD2 -0.05 0.04 -0.17 -0.04 7.15 6.93 3fdfB1 TYR 56 HE2 -0.04 -0.00 -0.19 -0.04 6.85 6.58 3fdfB1 GLU 57 H 0.05 0.11 0.20 -0.55 8.60 8.42 3fdfB1 GLU 57 HA 0.01 0.14 0.64 -0.75 4.29 4.33 3fdfB1 GLU 57 HB2 0.03 0.08 0.14 -0.04 2.09 2.30 3fdfB1 GLU 57 HB3 0.04 -0.00 0.19 -0.04 1.99 2.18 3fdfB1 GLU 57 HG2 0.10 -0.02 0.03 -0.04 2.34 2.41 3fdfB1 GLU 57 HG3 0.05 0.08 0.04 -0.04 2.34 2.48 3fdfB1 PHE 58 H 0.20 0.21 0.14 -0.55 8.34 8.33 3fdfB1 PHE 58 HA 0.01 0.13 0.30 -0.75 4.62 4.30 3fdfB1 PHE 58 HB2 0.03 0.00 0.08 -0.04 3.15 3.22 3fdfB1 PHE 58 HB3 0.02 0.06 -0.09 -0.04 3.06 3.01 3fdfB1 PHE 58 HD2 0.02 0.14 -0.33 -0.04 7.28 7.07 3fdfB1 PHE 58 HE2 0.05 0.19 -0.48 -0.04 7.38 7.10 3fdfB1 PHE 58 HZ 0.06 -0.08 -0.35 -0.04 7.32 6.91 3fdfB1 GLY 59 H 0.11 -0.03 -0.28 -0.55 8.43 7.69 3fdfB1 GLY 59 HA2 0.06 0.15 0.46 -0.51 4.01 4.17 3fdfB1 GLY 59 HA3 0.05 -0.06 0.26 -0.51 4.01 3.75 3fdfB1 THR 60 H 0.04 0.07 -0.23 -0.55 8.28 7.61 3fdfB1 THR 60 HA 0.00 -0.12 0.28 -0.75 4.39 3.80 3fdfB1 THR 60 HB -0.09 0.06 -0.06 -0.04 4.32 4.18 3fdfB1 THR 60 HG23 0.03 0.00 -0.04 -0.04 1.22 1.17 3fdfB1 LYS 61 H -0.02 -0.03 0.17 -0.55 8.42 7.99 3fdfB1 LYS 61 HA -0.09 0.27 0.61 -0.75 4.32 4.36 3fdfB1 LYS 61 HB2 -0.00 -0.19 0.12 -0.04 1.87 1.76 3fdfB1 LYS 61 HB3 0.01 -0.00 0.21 -0.04 1.79 1.96 3fdfB1 LYS 61 HG2 -0.01 0.13 0.09 -0.04 1.46 1.63 3fdfB1 LYS 61 HG3 -0.00 -0.02 0.10 -0.04 1.46 1.49 3fdfB1 LYS 61 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 3fdfB1 LYS 61 HD3 0.01 -0.08 0.04 -0.04 1.68 1.61 3fdfB1 LYS 61 HE2 0.01 -0.01 0.03 -0.04 2.99 2.97 3fdfB1 LYS 61 HE3 0.01 0.07 0.06 -0.04 2.99 3.08 3fdfB1 TYR 62 H 0.02 0.59 0.32 -0.55 8.29 8.67 3fdfB1 TYR 62 HA -0.05 0.13 0.52 -0.75 4.56 4.41 3fdfB1 TYR 62 HB2 -0.01 0.02 0.04 -0.04 3.06 3.07 3fdfB1 TYR 62 HB3 -0.00 0.07 -0.06 -0.04 2.98 2.96 3fdfB1 TYR 62 HD2 -0.03 -0.03 -0.30 -0.04 7.15 6.75 3fdfB1 TYR 62 HE2 -0.00 -0.00 -0.16 -0.04 6.85 6.65 3fdfB1 GLU 63 H 0.11 0.23 0.08 -0.55 8.60 8.48 3fdfB1 GLU 63 HA 0.03 0.10 0.36 -0.75 4.29 4.01 3fdfB1 GLU 63 HB2 -0.03 0.10 0.13 -0.04 2.09 2.25 3fdfB1 GLU 63 HB3 0.02 0.02 0.16 -0.04 1.99 2.15 3fdfB1 GLU 63 HG2 0.00 -0.00 -0.60 -0.04 2.34 1.70 3fdfB1 GLU 63 HG3 -0.05 0.01 -0.05 -0.04 2.34 2.21 3fdfB1 ASP 64 H 0.03 0.08 -0.67 -0.55 8.40 7.29 3fdfB1 ASP 64 HA 0.04 0.07 0.45 -0.75 4.63 4.43 3fdfB1 ASP 64 HB2 0.00 0.13 0.02 -0.04 2.71 2.82 3fdfB1 ASP 64 HB3 0.04 0.01 -0.05 -0.04 2.70 2.65 3fdfB1 ILE 65 H -0.02 0.42 -0.23 -0.55 8.25 7.87 3fdfB1 ILE 65 HA -0.20 0.01 0.36 -0.75 4.18 3.59 3fdfB1 ILE 65 HB -0.09 0.08 0.08 -0.04 1.89 1.92 3fdfB1 ILE 65 HG12 -0.18 0.21 0.13 -0.04 1.49 1.62 3fdfB1 ILE 65 HG13 -0.15 -0.01 0.05 -0.04 1.21 1.06 3fdfB1 ILE 65 HG23 -0.76 -0.02 -0.10 -0.04 0.93 0.01 3fdfB1 ILE 65 HD13 -0.76 -0.01 -0.09 -0.04 0.88 -0.03 3fdfB1 TYR 66 H 0.15 0.60 -0.16 -0.55 8.29 8.34 3fdfB1 TYR 66 HA -0.01 0.02 0.32 -0.75 4.56 4.13 3fdfB1 TYR 66 HB2 0.00 0.08 0.04 -0.04 3.06 3.14 3fdfB1 TYR 66 HB3 0.01 0.12 0.17 -0.04 2.98 3.24 3fdfB1 TYR 66 HD2 0.01 0.00 -0.29 -0.04 7.15 6.83 3fdfB1 TYR 66 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 3fdfB1 ARG 67 H 0.21 0.54 -0.11 -0.55 8.46 8.54 3fdfB1 ARG 67 HA 0.19 -0.04 0.29 -0.75 4.34 4.04 3fdfB1 ARG 67 HB2 0.07 -0.03 0.09 -0.04 1.90 2.00 3fdfB1 ARG 67 HB3 0.08 0.09 0.16 -0.04 1.80 2.10 3fdfB1 ARG 67 HG2 0.07 0.06 -0.27 -0.04 1.67 1.49 3fdfB1 ARG 67 HG3 0.07 0.00 -0.08 -0.04 1.67 1.62 3fdfB1 ARG 67 HD2 0.04 -0.02 -0.02 -0.04 3.22 3.18 3fdfB1 ARG 67 HD3 0.04 -0.03 -0.04 -0.04 3.22 3.15 3fdfB1 ASP 68 H 0.10 0.41 -0.59 -0.55 8.40 7.78 3fdfB1 ASP 68 HA 0.10 0.04 0.54 -0.75 4.63 4.56 3fdfB1 ASP 68 HB2 0.14 0.02 0.06 -0.04 2.71 2.90 3fdfB1 ASP 68 HB3 0.17 0.13 0.10 -0.04 2.70 3.06 3fdfB1 LEU 69 H 0.05 0.66 0.07 -0.55 8.37 8.60 3fdfB1 LEU 69 HA 0.08 0.05 0.56 -0.75 4.35 4.28 3fdfB1 LEU 69 HB2 -0.09 0.18 0.18 -0.04 1.64 1.86 3fdfB1 LEU 69 HB3 -0.03 -0.07 -0.08 -0.04 1.64 1.42 3fdfB1 LEU 69 HG -1.05 -0.03 -0.01 -0.04 1.64 0.51 3fdfB1 LEU 69 HD13 -0.04 0.04 -0.08 -0.04 0.93 0.81 3fdfB1 LEU 69 HD23 -0.28 -0.00 -0.08 -0.04 0.89 0.49 3fdfB1 GLU 70 H 0.08 0.78 0.00 -0.55 8.60 8.92 3fdfB1 GLU 70 HA 0.12 -0.04 0.07 -0.75 4.29 3.68 3fdfB1 GLU 70 HB2 0.11 0.02 -0.02 -0.04 2.09 2.15 3fdfB1 GLU 70 HB3 0.16 0.12 -0.06 -0.04 1.99 2.18 3fdfB1 GLU 70 HG2 0.10 -0.07 -0.07 -0.04 2.34 2.27 3fdfB1 GLU 70 HG3 0.14 -0.03 0.00 -0.04 2.34 2.41 3fdfB1 SER 71 H 0.12 0.20 -0.99 -0.55 8.46 7.25 3fdfB1 SER 71 HA 0.08 0.03 0.49 -0.75 4.49 4.34 3fdfB1 SER 71 HB2 0.07 -0.08 0.07 -0.04 3.95 3.97 3fdfB1 SER 71 HB3 0.09 0.19 0.13 -0.04 3.93 4.30 3fdfB1 LYS 72 H 0.16 0.40 -0.10 -0.55 8.42 8.32 3fdfB1 LYS 72 HA 0.07 0.08 0.65 -0.75 4.32 4.37 3fdfB1 LYS 72 HB2 0.36 0.03 0.07 -0.04 1.87 2.29 3fdfB1 LYS 72 HB3 0.14 -0.07 0.13 -0.04 1.79 1.95 3fdfB1 LYS 72 HG2 0.09 -0.07 0.03 -0.04 1.46 1.47 3fdfB1 LYS 72 HG3 0.13 0.36 0.22 -0.04 1.46 2.13 3fdfB1 LYS 72 HD2 0.18 -0.03 0.02 -0.04 1.69 1.81 3fdfB1 LYS 72 HD3 0.11 -0.06 0.01 -0.04 1.68 1.70 3fdfB1 LYS 72 HE2 0.05 -0.05 -0.01 -0.04 2.99 2.94 3fdfB1 LYS 72 HE3 0.10 0.17 -0.09 -0.04 2.99 3.12 3fdfB1 ASP 73 H 0.15 0.35 -0.43 -0.55 8.40 7.92 3fdfB1 ASP 73 HA 0.01 0.03 0.27 -0.75 4.63 4.18 3fdfB1 ASP 73 HB2 -0.15 0.38 -0.29 -0.04 2.71 2.61 3fdfB1 ASP 73 HB3 -0.39 -0.16 0.07 -0.04 2.70 2.18 3fdfB1 LYS 74 H 0.06 0.35 0.08 -0.55 8.42 8.35 3fdfB1 LYS 74 HA 0.08 0.03 0.26 -0.75 4.32 3.93 3fdfB1 LYS 74 HB2 0.07 0.23 0.19 -0.04 1.87 2.31 3fdfB1 LYS 74 HB3 0.05 -0.05 0.03 -0.04 1.79 1.78 3fdfB1 LYS 74 HG2 0.05 -0.03 0.01 -0.04 1.46 1.46 3fdfB1 LYS 74 HG3 0.08 -0.01 0.06 -0.04 1.46 1.56 3fdfB1 LYS 74 HD2 0.08 0.03 0.00 -0.04 1.69 1.76 3fdfB1 LYS 74 HD3 0.06 -0.02 -0.01 -0.04 1.68 1.66 3fdfB1 LYS 74 HE2 0.07 -0.02 -0.02 -0.04 2.99 2.98 3fdfB1 LYS 74 HE3 0.10 0.01 -0.02 -0.04 2.99 3.05 3fdfB1 GLU 75 H 0.02 -0.06 -0.83 -0.55 8.60 7.19 3fdfB1 GLU 75 HA 0.02 0.12 0.46 -0.75 4.29 4.13 3fdfB1 GLU 75 HB2 0.01 -0.01 0.08 -0.04 2.09 2.14 3fdfB1 GLU 75 HB3 0.04 0.02 0.07 -0.04 1.99 2.08 3fdfB1 GLU 75 HG2 0.02 0.01 -0.05 -0.04 2.34 2.28 3fdfB1 GLU 75 HG3 0.01 0.03 0.00 -0.04 2.34 2.34 3fdfB1 PHE 76 H 0.06 0.12 0.04 -0.55 8.34 8.01 3fdfB1 PHE 76 HA -0.11 0.02 0.34 -0.75 4.62 4.11 3fdfB1 PHE 76 HB2 -0.28 0.00 0.15 -0.04 3.15 2.98 3fdfB1 PHE 76 HB3 -0.78 0.03 0.11 -0.04 3.06 2.38 3fdfB1 PHE 76 HD2 -0.32 -0.02 -0.03 -0.04 7.28 6.87 3fdfB1 PHE 76 HE2 0.04 0.13 -0.03 -0.04 7.38 7.48 3fdfB1 PHE 76 HZ 0.02 0.04 -0.00 -0.04 7.32 7.33 3fdfB1 TYR 77 H -0.19 0.37 -0.21 -0.55 8.29 7.70 3fdfB1 TYR 77 HA -0.12 0.03 0.34 -0.75 4.56 4.06 3fdfB1 TYR 77 HB2 -0.02 0.08 -0.11 -0.04 3.06 2.97 3fdfB1 TYR 77 HB3 -0.04 -0.04 0.11 -0.04 2.98 2.97 3fdfB1 TYR 77 HD2 0.09 0.01 -0.18 -0.04 7.15 7.04 3fdfB1 TYR 77 HE2 0.21 0.05 0.00 -0.04 6.85 7.07 3fdfB1 THR 78 H -0.05 0.47 -0.56 -0.55 8.28 7.59 3fdfB1 THR 78 HA -0.02 0.04 0.88 -0.75 4.39 4.54 3fdfB1 THR 78 HB -0.00 -0.07 0.01 -0.04 4.32 4.22 3fdfB1 THR 78 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 3fdfB1 GLN 79 H -0.06 0.42 0.21 -0.55 8.47 8.50 3fdfB1 GLN 79 HA -0.05 0.11 0.51 -0.75 4.36 4.17 3fdfB1 GLN 79 HB2 -0.04 0.02 0.12 -0.04 2.15 2.21 3fdfB1 GLN 79 HB3 -0.07 0.02 -0.01 -0.04 2.02 1.92 3fdfB1 GLN 79 HG2 -0.04 0.01 0.07 -0.04 2.40 2.40 3fdfB1 GLN 79 HG3 -0.03 0.01 0.08 -0.04 2.39 2.41 3fdfB1 GLN 79 HE21 -0.01 -0.01 0.00 -0.04 6.97 6.91 3fdfB1 GLN 79 HE22 -0.01 0.01 0.01 -0.04 7.69 7.66 3fdfB1 ASN 80 H -0.22 0.50 0.02 -0.55 8.53 8.28 3fdfB1 ASN 80 HA -0.22 0.12 0.66 -0.75 4.76 4.57 3fdfB1 ASN 80 HB2 -0.70 -0.02 0.11 -0.04 2.88 2.23 3fdfB1 ASN 80 HB3 -0.89 0.27 0.14 -0.04 2.79 2.27 3fdfB1 ASN 80 HD21 -0.02 0.03 -0.03 -0.04 7.03 6.97 3fdfB1 ASN 80 HD22 -0.30 0.01 0.02 -0.04 7.74 7.42 3fdfB1 GLY 81 H -0.08 0.23 -0.87 -0.55 8.43 7.15 3fdfB1 GLY 81 HA2 -0.01 0.11 0.27 -0.51 4.01 3.86 3fdfB1 GLY 81 HA3 -0.03 0.10 0.39 -0.51 4.01 3.96 3fdfB1 LEU 82 H -0.03 0.06 -0.49 -0.55 8.37 7.36 3fdfB1 LEU 82 HA -0.03 0.05 0.29 -0.75 4.35 3.91 3fdfB1 LEU 82 HB2 0.05 -0.07 0.05 -0.04 1.64 1.64 3fdfB1 LEU 82 HB3 -0.02 0.09 0.09 -0.04 1.64 1.76 3fdfB1 LEU 82 HG -0.19 0.01 -0.00 -0.04 1.64 1.41 3fdfB1 LEU 82 HD13 -0.08 -0.00 -0.03 -0.04 0.93 0.77 3fdfB1 LEU 82 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 3fdfB1 LEU 83 H -0.06 0.69 0.06 -0.55 8.37 8.51 3fdfB1 LEU 83 HA -0.28 0.02 0.41 -0.75 4.35 3.75 3fdfB1 LEU 83 HB2 -0.12 -0.02 0.26 -0.04 1.64 1.73 3fdfB1 LEU 83 HB3 -0.29 -0.07 -0.08 -0.04 1.64 1.16 3fdfB1 LEU 83 HG -0.19 0.16 0.00 -0.04 1.64 1.57 3fdfB1 LEU 83 HD13 -0.25 -0.02 -0.04 -0.04 0.93 0.57 3fdfB1 LEU 83 HD23 -1.31 -0.01 0.02 -0.04 0.89 -0.45 3fdfB1 HIS 84 H 0.07 0.18 -0.20 -0.55 8.41 7.92 3fdfB1 HIS 84 HA 0.03 0.01 0.28 -0.75 4.63 4.20 3fdfB1 HIS 84 HB2 -0.01 -0.03 0.11 -0.04 3.26 3.29 3fdfB1 HIS 84 HB3 -0.02 0.17 0.13 -0.04 3.20 3.44 3fdfB1 HIS 84 HD2 0.02 -0.02 0.05 -0.04 6.97 6.98 3fdfB1 HIS 84 HE1 0.01 0.02 0.02 -0.04 7.75 7.75 3fdfB1 LEU 86 HA -0.12 -0.07 0.26 -0.75 4.35 3.67 3fdfB1 LEU 86 HB2 -0.07 0.07 0.11 -0.04 1.64 1.71 3fdfB1 LEU 86 HB3 0.16 -0.09 -0.09 -0.04 1.64 1.58 3fdfB1 LEU 86 HG -0.07 0.10 0.02 -0.04 1.64 1.65 3fdfB1 LEU 86 HD13 -0.14 -0.03 -0.19 -0.04 0.93 0.54 3fdfB1 LEU 86 HD23 0.05 -0.01 -0.01 -0.04 0.89 0.87 3fdfB1 ASP 87 H 0.02 0.83 -1.09 -0.55 8.40 7.62 3fdfB1 ASP 87 HA 0.11 -0.07 0.34 -0.75 4.63 4.26 3fdfB1 ASP 87 HB2 0.22 0.10 0.08 -0.04 2.71 3.06 3fdfB1 ASP 87 HB3 -0.10 0.27 0.27 -0.04 2.70 3.10 3fdfB1 ARG 88 H -0.30 0.88 0.35 -0.55 8.46 8.83 3fdfB1 ARG 88 HA -0.15 0.01 0.34 -0.75 4.34 3.78 3fdfB1 ARG 88 HB2 -0.51 0.08 0.14 -0.04 1.90 1.57 3fdfB1 ARG 88 HB3 -0.25 -0.00 -0.03 -0.04 1.80 1.47 3fdfB1 ARG 88 HG2 -0.10 -0.02 0.04 -0.04 1.67 1.54 3fdfB1 ARG 88 HG3 -0.10 -0.02 -0.01 -0.04 1.67 1.50 3fdfB1 ARG 88 HD2 -0.13 -0.02 -0.24 -0.04 3.22 2.79 3fdfB1 ARG 88 HD3 -0.07 -0.01 -0.07 -0.04 3.22 3.03 3fdfB1 ASN 89 H -0.24 0.16 -0.50 -0.55 8.53 7.40 3fdfB1 ASN 89 HA -0.29 0.05 0.41 -0.75 4.76 4.17 3fdfB1 ASN 89 HB2 -0.62 0.15 0.05 -0.04 2.88 2.42 3fdfB1 ASN 89 HB3 -1.36 -0.07 -0.06 -0.04 2.79 1.25 3fdfB1 ASN 89 HD21 -0.17 0.01 0.01 -0.04 7.03 6.84 3fdfB1 ASN 89 HD22 -0.46 -0.04 -0.01 -0.04 7.74 7.19 3fdfB1 ARG 90 H -0.15 0.58 -0.12 -0.55 8.46 8.21 3fdfB1 ARG 90 HA 0.01 0.08 0.46 -0.75 4.34 4.14 3fdfB1 ARG 90 HB2 0.01 -0.08 0.24 -0.04 1.90 2.03 3fdfB1 ARG 90 HB3 0.05 -0.16 0.09 -0.04 1.80 1.74 3fdfB1 ARG 90 HG2 -0.03 0.24 0.22 -0.04 1.67 2.07 3fdfB1 ARG 90 HG3 -0.05 0.10 -0.09 -0.04 1.67 1.59 3fdfB1 ARG 90 HD2 -0.08 -0.16 0.02 -0.04 3.22 2.97 3fdfB1 ARG 90 HD3 -0.14 -0.04 -0.00 -0.04 3.22 3.00 3fdfB1 ARG 91 H -0.10 0.27 -0.74 -0.55 8.46 7.33 3fdfB1 ARG 91 HA -0.04 0.11 0.75 -0.75 4.34 4.41 3fdfB1 ARG 91 HB2 -0.06 0.01 -0.09 -0.04 1.90 1.71 3fdfB1 ARG 91 HB3 -0.07 0.07 0.02 -0.04 1.80 1.78 3fdfB1 ARG 91 HG2 -0.04 0.01 0.16 -0.04 1.67 1.75 3fdfB1 ARG 91 HG3 -0.03 -0.02 0.07 -0.04 1.67 1.65 3fdfB1 ARG 91 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 3fdfB1 ARG 91 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.11 3fdfB1 ILE 92 H -0.08 0.21 -0.05 -0.55 8.25 7.78 3fdfB1 ILE 92 HA -0.11 0.14 0.85 -0.75 4.18 4.31 3fdfB1 ILE 92 HB -0.20 0.03 0.21 -0.04 1.89 1.89 3fdfB1 ILE 92 HG12 -0.15 0.06 -0.10 -0.04 1.49 1.26 3fdfB1 ILE 92 HG13 -0.14 0.08 -0.27 -0.04 1.21 0.84 3fdfB1 ILE 92 HG23 -0.53 -0.02 -0.15 -0.04 0.93 0.19 3fdfB1 ILE 92 HD13 -0.18 -0.04 -0.10 -0.04 0.88 0.53 3fdfB1 LYS 93 H -0.05 0.42 0.24 -0.55 8.42 8.47 3fdfB1 LYS 93 HA 0.07 0.19 0.75 -0.75 4.32 4.57 3fdfB1 LYS 93 HB2 0.11 0.02 0.06 -0.04 1.87 2.02 3fdfB1 LYS 93 HB3 0.37 -0.05 0.05 -0.04 1.79 2.11 3fdfB1 LYS 93 HG2 0.11 -0.12 0.19 -0.04 1.46 1.59 3fdfB1 LYS 93 HG3 0.14 0.05 0.08 -0.04 1.46 1.68 3fdfB1 LYS 93 HD2 0.23 0.03 -0.06 -0.04 1.69 1.85 3fdfB1 LYS 93 HD3 0.05 0.06 0.09 -0.04 1.68 1.84 3fdfB1 LYS 93 HE2 0.20 -0.02 -0.02 -0.04 2.99 3.11 3fdfB1 LYS 93 HE3 0.13 -0.01 -0.01 -0.04 2.99 3.06 3fdfB1 LYS 94 H 0.13 -0.00 0.24 -0.55 8.42 8.24 3fdfB1 LYS 94 HA 0.12 0.19 0.93 -0.75 4.32 4.81 3fdfB1 LYS 94 HB2 0.05 0.04 -0.12 -0.04 1.87 1.80 3fdfB1 LYS 94 HB3 0.03 0.04 0.01 -0.04 1.79 1.83 3fdfB1 LYS 94 HG2 0.02 -0.01 0.02 -0.04 1.46 1.45 3fdfB1 LYS 94 HG3 0.03 -0.11 0.12 -0.04 1.46 1.45 3fdfB1 LYS 94 HD2 0.03 0.14 -0.03 -0.04 1.69 1.79 3fdfB1 LYS 94 HD3 0.02 -0.04 0.04 -0.04 1.68 1.65 3fdfB1 LYS 94 HE2 0.03 -0.16 0.16 -0.04 2.99 2.97 3fdfB1 LYS 94 HE3 0.08 -0.03 0.30 -0.04 2.99 3.30 3fdfB1 CYS 95 H 0.03 0.08 0.23 -0.55 8.50 8.30 3fdfB1 CYS 95 HA -0.79 -0.04 0.55 -0.75 4.58 3.55 3fdfB1 CYS 95 HB2 -0.19 0.53 -0.05 -0.04 2.97 3.22 3fdfB1 CYS 95 HB3 -0.09 -0.16 -0.22 -0.04 2.97 2.46 3fdfB1 PRO 96 HA 0.06 0.04 0.49 -0.51 4.44 4.53 3fdfB1 PRO 96 HB2 0.26 0.01 0.02 -0.04 2.28 2.52 3fdfB1 PRO 96 HB3 0.11 0.09 0.12 -0.04 2.02 2.30 3fdfB1 PRO 96 HG2 -0.04 0.09 -0.03 -0.04 2.03 2.00 3fdfB1 PRO 96 HG3 -0.18 -0.05 -0.02 -0.04 2.03 1.74 3fdfB1 PRO 96 HD2 -0.57 0.53 0.15 -0.04 3.68 3.76 3fdfB1 PRO 96 HD3 -1.96 -0.01 0.07 -0.04 3.65 1.70 3fdfB1 GLU 97 H 0.12 0.16 0.17 -0.55 8.60 8.50 3fdfB1 GLU 97 HA -0.08 0.15 0.67 -0.75 4.29 4.27 3fdfB1 GLU 97 HB2 0.06 0.03 -0.04 -0.04 2.09 2.09 3fdfB1 GLU 97 HB3 0.02 0.13 -0.07 -0.04 1.99 2.02 3fdfB1 GLU 97 HG2 -0.02 -0.09 0.03 -0.04 2.34 2.22 3fdfB1 GLU 97 HG3 -0.12 0.06 0.06 -0.04 2.34 2.29 3fdfB1 ARG 98 H -0.57 0.16 0.07 -0.55 8.46 7.58 3fdfB1 ARG 98 HA -0.54 0.17 0.75 -0.75 4.34 3.97 3fdfB1 ARG 98 HB2 -1.61 -0.03 -0.05 -0.04 1.90 0.16 3fdfB1 ARG 98 HB3 -0.40 -0.03 0.02 -0.04 1.80 1.36 3fdfB1 ARG 98 HG2 -0.15 -0.17 -0.17 -0.04 1.67 1.15 3fdfB1 ARG 98 HG3 -0.15 0.12 0.02 -0.04 1.67 1.62 3fdfB1 ARG 98 HD2 0.18 0.60 0.02 -0.04 3.22 3.97 3fdfB1 ARG 98 HD3 0.08 -0.11 -0.07 -0.04 3.22 3.08 3fdfB1 PHE 99 H 0.07 0.61 0.29 -0.55 8.34 8.76 3fdfB1 PHE 99 HA -0.43 0.08 0.35 -0.75 4.62 3.86 3fdfB1 PHE 99 HB2 -0.08 -0.07 -0.03 -0.04 3.15 2.93 3fdfB1 PHE 99 HB3 -0.18 -0.07 0.12 -0.04 3.06 2.89 3fdfB1 PHE 99 HD2 -0.37 -0.03 -0.12 -0.04 7.28 6.72 3fdfB1 PHE 99 HE2 -0.04 0.09 -0.12 -0.04 7.38 7.26 3fdfB1 PHE 99 HZ 0.00 0.03 -0.16 -0.04 7.32 7.16 3fdfB1 GLN 100 H -0.08 0.12 0.03 -0.55 8.47 8.00 3fdfB1 GLN 100 HA -1.09 0.13 0.30 -0.75 4.36 2.95 3fdfB1 GLN 100 HB2 -0.13 -0.05 -0.02 -0.04 2.15 1.91 3fdfB1 GLN 100 HB3 -0.18 0.04 0.09 -0.04 2.02 1.93 3fdfB1 GLN 100 HG2 -0.07 0.00 0.06 -0.04 2.40 2.35 3fdfB1 GLN 100 HG3 -0.51 0.11 0.09 -0.04 2.39 2.04 3fdfB1 GLN 100 HE21 0.05 -0.13 0.15 -0.04 6.97 7.00 3fdfB1 GLN 100 HE22 0.03 0.11 0.03 -0.04 7.69 7.81 3fdfB1 ASP 101 H -0.21 0.10 -1.14 -0.55 8.40 6.60 3fdfB1 ASP 101 HA -0.09 0.26 1.04 -0.75 4.63 5.09 3fdfB1 ASP 101 HB2 -0.08 -0.01 0.07 -0.04 2.71 2.64 3fdfB1 ASP 101 HB3 -0.05 -0.05 0.13 -0.04 2.70 2.69 3fdfB1 THR 102 H -0.32 0.66 0.08 -0.55 8.28 8.14 3fdfB1 THR 102 HA -0.08 0.08 0.99 -0.75 4.39 4.62 3fdfB1 THR 102 HB -0.29 0.05 0.01 -0.04 4.32 4.05 3fdfB1 THR 102 HG23 -0.62 0.12 -0.01 -0.04 1.22 0.67 3fdfB1 LYS 103 H -0.07 0.08 0.14 -0.55 8.42 8.02 3fdfB1 LYS 103 HA -0.11 0.20 0.56 -0.75 4.32 4.22 3fdfB1 LYS 103 HB2 -0.07 -0.04 -0.01 -0.04 1.87 1.70 3fdfB1 LYS 103 HB3 -0.08 0.00 0.08 -0.04 1.79 1.75 3fdfB1 LYS 103 HG2 -0.05 0.00 0.01 -0.04 1.46 1.38 3fdfB1 LYS 103 HG3 -0.04 -0.05 0.00 -0.04 1.46 1.33 3fdfB1 LYS 103 HD2 -0.06 0.11 -0.20 -0.04 1.69 1.50 3fdfB1 LYS 103 HD3 -0.04 0.01 -0.10 -0.04 1.68 1.50 3fdfB1 LYS 103 HE2 -0.04 -0.06 -0.02 -0.04 2.99 2.83 3fdfB1 LYS 103 HE3 -0.05 0.01 -0.01 -0.04 2.99 2.89 3fdfB1 GLU 104 H -0.08 -0.08 -0.15 -0.55 8.60 7.74 3fdfB1 GLU 104 HA -0.20 0.03 0.40 -0.75 4.29 3.77 3fdfB1 GLU 104 HB2 0.03 0.00 -0.09 -0.04 2.09 1.99 3fdfB1 GLU 104 HB3 -0.37 0.07 -0.05 -0.04 1.99 1.60 3fdfB1 GLU 104 HG2 -0.01 -0.10 0.02 -0.04 2.34 2.21 3fdfB1 GLU 104 HG3 0.16 0.02 -0.01 -0.04 2.34 2.47 3fdfB1 GLN 105 H -0.45 0.14 0.13 -0.55 8.47 7.75 3fdfB1 GLN 105 HA -0.26 0.20 0.76 -0.75 4.36 4.30 3fdfB1 GLN 105 HB2 -0.38 -0.07 0.03 -0.04 2.15 1.69 3fdfB1 GLN 105 HB3 -0.67 0.03 -0.03 -0.04 2.02 1.30 3fdfB1 GLN 105 HG2 -1.32 0.10 -0.14 -0.04 2.40 1.01 3fdfB1 GLN 105 HG3 -0.48 0.10 -0.35 -0.04 2.39 1.62 3fdfB1 GLN 105 HE21 -0.26 -0.08 -0.05 -0.04 6.97 6.54 3fdfB1 GLN 105 HE22 -1.11 0.06 -0.06 -0.04 7.69 6.53 3fdfB1 PHE 106 H 0.63 0.20 0.03 -0.55 8.34 8.64 3fdfB1 PHE 106 HA 0.13 0.20 1.00 -0.75 4.62 5.19 3fdfB1 PHE 106 HB2 0.18 -0.03 -0.24 -0.04 3.15 3.02 3fdfB1 PHE 106 HB3 0.12 0.09 -0.10 -0.04 3.06 3.13 3fdfB1 PHE 106 HD2 0.15 0.02 -0.47 -0.04 7.28 6.94 3fdfB1 PHE 106 HE2 0.06 0.03 -0.22 -0.04 7.38 7.21 3fdfB1 PHE 106 HZ 0.37 -0.06 -0.17 -0.04 7.32 7.41 3fdfB1 ASP 107 H 0.29 0.88 0.36 -0.55 8.40 9.38 3fdfB1 ASP 107 HA 0.18 0.16 0.79 -0.75 4.63 5.00 3fdfB1 ASP 107 HB2 0.14 0.12 0.05 -0.04 2.71 2.97 3fdfB1 ASP 107 HB3 0.13 -0.04 0.03 -0.04 2.70 2.77 3fdfB1 ILE 108 H 0.18 0.42 0.26 -0.55 8.25 8.56 3fdfB1 ILE 108 HA 0.10 0.28 1.05 -0.75 4.18 4.85 3fdfB1 ILE 108 HB -0.01 -0.03 0.12 -0.04 1.89 1.93 3fdfB1 ILE 108 HG12 0.04 -0.11 -0.37 -0.04 1.49 1.02 3fdfB1 ILE 108 HG13 -0.06 0.07 -0.07 -0.04 1.21 1.12 3fdfB1 ILE 108 HG23 -0.04 0.00 -0.12 -0.04 0.93 0.73 3fdfB1 ILE 108 HD13 0.01 0.05 0.00 -0.04 0.88 0.90 3fdfB1 ILE 109 H 0.03 0.67 0.19 -0.55 8.25 8.58 3fdfB1 ILE 109 HA -0.11 0.30 0.96 -0.75 4.18 4.57 3fdfB1 ILE 109 HB -0.04 -0.03 0.05 -0.04 1.89 1.83 3fdfB1 ILE 109 HG12 0.04 0.02 -0.20 -0.04 1.49 1.32 3fdfB1 ILE 109 HG13 0.13 -0.10 -0.56 -0.04 1.21 0.64 3fdfB1 ILE 109 HG23 -0.22 -0.01 -0.23 -0.04 0.93 0.43 3fdfB1 ILE 109 HD13 0.24 0.00 -0.22 -0.04 0.88 0.86 3fdfB1 VAL 110 H -0.09 0.53 0.22 -0.55 8.24 8.35 3fdfB1 VAL 110 HA -0.02 0.20 0.72 -0.75 4.13 4.28 3fdfB1 VAL 110 HB -0.07 -0.07 0.15 -0.04 2.12 2.08 3fdfB1 VAL 110 HG13 -0.04 -0.01 -0.16 -0.04 0.97 0.72 3fdfB1 VAL 110 HG23 -0.08 0.02 -0.05 -0.04 0.95 0.79 3fdfB1 THR 111 H 0.02 0.71 0.49 -0.55 8.28 8.95 3fdfB1 THR 111 HA -0.05 0.28 0.99 -0.75 4.39 4.85 3fdfB1 THR 111 HB -0.02 -0.10 -0.10 -0.04 4.32 4.06 3fdfB1 THR 111 HG23 -0.08 0.07 -0.19 -0.04 1.22 0.98 3fdfB1 VAL 112 H -0.01 0.27 0.22 -0.55 8.24 8.18 3fdfB1 VAL 112 HA 0.00 0.47 1.00 -0.75 4.13 4.85 3fdfB1 VAL 112 HB 0.01 0.08 0.13 -0.04 2.12 2.29 3fdfB1 VAL 112 HG13 -0.00 0.03 -0.27 -0.04 0.97 0.69 3fdfB1 VAL 112 HG23 0.01 0.02 0.05 -0.04 0.95 0.98 3fdfB1 GLU 113 H 0.02 0.19 -0.03 -0.55 8.60 8.23 3fdfB1 GLU 113 HA 0.00 0.16 0.72 -0.75 4.29 4.42 3fdfB1 GLU 113 HB2 0.01 0.09 -0.17 -0.04 2.09 1.98 3fdfB1 GLU 113 HB3 0.02 -0.15 0.03 -0.04 1.99 1.85 3fdfB1 GLU 113 HG2 0.01 -0.10 0.03 -0.04 2.34 2.24 3fdfB1 GLU 113 HG3 0.01 0.12 0.06 -0.04 2.34 2.48 3fdfB1 GLU 114 H -0.01 0.25 0.08 -0.55 8.60 8.37 3fdfB1 GLU 114 HA 0.01 0.11 0.25 -0.75 4.29 3.91 3fdfB1 GLU 114 HB2 -0.06 0.07 0.12 -0.04 2.09 2.18 3fdfB1 GLU 114 HB3 -0.01 0.01 0.06 -0.04 1.99 2.01 3fdfB1 GLU 114 HG2 0.05 -0.06 -0.02 -0.04 2.34 2.28 3fdfB1 GLU 114 HG3 -0.14 0.05 0.05 -0.04 2.34 2.26 3fdfB1 ARG 115 H 0.03 0.07 -0.35 -0.55 8.46 7.66 3fdfB1 ARG 115 HA 0.05 0.13 0.45 -0.75 4.34 4.22 3fdfB1 ARG 115 HB2 0.03 0.07 0.09 -0.04 1.90 2.05 3fdfB1 ARG 115 HB3 0.03 -0.01 0.06 -0.04 1.80 1.84 3fdfB1 ARG 115 HG2 0.03 -0.11 -0.06 -0.04 1.67 1.49 3fdfB1 ARG 115 HG3 0.03 0.06 -0.32 -0.04 1.67 1.40 3fdfB1 ARG 115 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 3fdfB1 ARG 115 HD3 0.03 -0.01 -0.04 -0.04 3.22 3.16 3fdfB1 VAL 116 H 0.04 0.49 -0.21 -0.55 8.24 8.02 3fdfB1 VAL 116 HA 0.01 0.14 0.55 -0.75 4.13 4.07 3fdfB1 VAL 116 HB 0.01 -0.04 0.04 -0.04 2.12 2.08 3fdfB1 VAL 116 HG13 -0.04 0.02 -0.12 -0.04 0.97 0.79 3fdfB1 VAL 116 HG23 0.02 -0.05 -0.07 -0.04 0.95 0.81 3fdfB1 TYR 117 H 0.14 0.17 -0.27 -0.55 8.29 7.78 3fdfB1 TYR 117 HA -0.07 0.12 0.34 -0.75 4.56 4.19 3fdfB1 TYR 117 HB2 -0.03 -0.08 -0.10 -0.04 3.06 2.81 3fdfB1 TYR 117 HB3 -0.02 0.14 0.16 -0.04 2.98 3.22 3fdfB1 TYR 117 HD2 -0.02 0.02 -0.25 -0.04 7.15 6.85 3fdfB1 TYR 117 HE2 -0.02 0.12 -0.19 -0.04 6.85 6.72 3fdfB1 ASP 118 H 0.15 0.37 -0.13 -0.55 8.40 8.25 3fdfB1 ASP 118 HA -0.04 0.05 0.32 -0.75 4.63 4.20 3fdfB1 ASP 118 HB2 0.05 0.00 0.12 -0.04 2.71 2.83 3fdfB1 ASP 118 HB3 0.03 0.04 -0.04 -0.04 2.70 2.69 3fdfB1 LEU 119 H 0.01 0.23 -0.19 -0.55 8.37 7.87 3fdfB1 LEU 119 HA 0.02 0.02 0.29 -0.75 4.35 3.93 3fdfB1 LEU 119 HB2 0.01 0.09 0.18 -0.04 1.64 1.88 3fdfB1 LEU 119 HB3 -0.02 0.07 -0.02 -0.04 1.64 1.63 3fdfB1 LEU 119 HG 0.03 0.05 0.01 -0.04 1.64 1.69 3fdfB1 LEU 119 HD13 0.04 0.00 0.06 -0.04 0.93 0.99 3fdfB1 LEU 119 HD23 0.03 -0.02 -0.02 -0.04 0.89 0.84 3fdfB1 VAL 120 H -0.11 0.13 -0.84 -0.55 8.24 6.87 3fdfB1 VAL 120 HA 0.01 0.00 0.43 -0.75 4.13 3.82 3fdfB1 VAL 120 HB -0.26 0.11 0.08 -0.04 2.12 2.02 3fdfB1 VAL 120 HG13 -0.30 -0.01 -0.23 -0.04 0.97 0.38 3fdfB1 VAL 120 HG23 -0.51 0.02 -0.08 -0.04 0.95 0.34 3fdfB1 VAL 121 H -0.25 0.46 0.06 -0.55 8.24 7.96 3fdfB1 VAL 121 HA -0.17 -0.01 0.22 -0.75 4.13 3.42 3fdfB1 VAL 121 HB -0.22 0.03 0.16 -0.04 2.12 2.04 3fdfB1 VAL 121 HG13 -0.15 -0.03 0.04 -0.04 0.97 0.79 3fdfB1 VAL 121 HG23 -0.74 0.03 -0.04 -0.04 0.95 0.17 3fdfB1 HIS 123 HA 0.02 -0.14 0.18 -0.75 4.63 3.93 3fdfB1 HIS 123 HB2 0.08 -0.03 0.15 -0.04 3.26 3.42 3fdfB1 HIS 123 HB3 0.15 0.15 0.08 -0.04 3.20 3.55 3fdfB1 HIS 123 HD2 0.00 -0.07 0.09 -0.04 6.97 6.94 3fdfB1 HIS 123 HE1 -0.25 0.06 -0.04 -0.04 7.75 7.47 3fdfB1 GLU 125 HA -0.04 -0.12 0.36 -0.75 4.29 3.74 3fdfB1 GLU 125 HB2 -0.03 0.09 -0.09 -0.04 2.09 2.02 3fdfB1 GLU 125 HB3 -0.03 -0.12 -0.10 -0.04 1.99 1.70 3fdfB1 GLU 125 HG2 -0.04 -0.08 0.11 -0.04 2.34 2.29 3fdfB1 GLU 125 HG3 -0.07 0.14 0.13 -0.04 2.34 2.50 3fdfB1 SER 126 H -0.05 0.31 -1.34 -0.55 8.46 6.82 3fdfB1 SER 126 HA -0.03 -0.00 0.43 -0.75 4.49 4.13 3fdfB1 SER 126 HB2 -0.05 0.18 0.06 -0.04 3.95 4.10 3fdfB1 SER 126 HB3 -0.02 -0.11 0.07 -0.04 3.93 3.82 3fdfB1 GLU 128 HA 0.02 0.01 0.24 -0.75 4.29 3.81 3fdfB1 GLU 128 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 3fdfB1 GLU 128 HB3 0.00 -0.08 -0.10 -0.04 1.99 1.77 3fdfB1 GLU 128 HG2 0.03 0.07 0.09 -0.04 2.34 2.48 3fdfB1 GLU 128 HG3 0.02 -0.07 0.03 -0.04 2.34 2.27 3fdfB1 SER 129 H 0.03 0.20 0.18 -0.55 8.46 8.32 3fdfB1 SER 129 HA -0.00 0.00 0.38 -0.75 4.49 4.12 3fdfB1 SER 129 HB2 -0.01 0.31 -0.07 -0.04 3.95 4.15 3fdfB1 SER 129 HB3 0.01 0.13 -0.21 -0.04 3.93 3.83 3fdfB1 VAL 130 H -0.00 0.17 0.10 -0.55 8.24 7.96 3fdfB1 VAL 130 HA 0.00 0.00 0.55 -0.75 4.13 3.93 3fdfB1 VAL 130 HB -0.01 0.02 0.07 -0.04 2.12 2.16 3fdfB1 VAL 130 HG13 -0.01 -0.00 0.04 -0.04 0.97 0.96 3fdfB1 VAL 130 HG23 -0.01 0.01 0.16 -0.04 0.95 1.07 3fdfB1 ASP 131 H 0.02 -0.03 0.34 -0.55 8.40 8.19 3fdfB1 ASP 131 HA 0.01 0.11 0.44 -0.75 4.63 4.45 3fdfB1 ASP 131 HB2 0.09 -0.18 -0.08 -0.04 2.71 2.50 3fdfB1 ASP 131 HB3 0.04 -0.01 0.06 -0.04 2.70 2.75 3fdfB1 ASN 132 H 0.05 0.11 0.20 -0.55 8.53 8.35 3fdfB1 ASN 132 HA 0.07 -0.00 0.28 -0.75 4.76 4.35 3fdfB1 ASN 132 HB2 -0.10 0.01 0.18 -0.04 2.88 2.93 3fdfB1 ASN 132 HB3 -0.04 -0.03 0.08 -0.04 2.79 2.76 3fdfB1 ASN 132 HD21 -0.02 -0.01 0.00 -0.04 7.03 6.96 3fdfB1 ASN 132 HD22 -0.06 -0.03 0.11 -0.04 7.74 7.72 3fdfB1 ARG 133 H 0.18 -0.05 -0.30 -0.55 8.46 7.74 3fdfB1 ARG 133 HA 0.12 0.23 1.04 -0.75 4.34 4.98 3fdfB1 ARG 133 HB2 0.13 0.07 0.05 -0.04 1.90 2.11 3fdfB1 ARG 133 HB3 0.09 0.07 0.03 -0.04 1.80 1.95 3fdfB1 ARG 133 HG2 0.17 -0.06 -0.00 -0.04 1.67 1.73 3fdfB1 ARG 133 HG3 0.37 -0.07 0.15 -0.04 1.67 2.07 3fdfB1 ARG 133 HD2 0.06 -0.01 -0.01 -0.04 3.22 3.22 3fdfB1 ARG 133 HD3 0.08 -0.01 -0.04 -0.04 3.22 3.21 3fdfB1 PRO 134 HA -0.03 0.23 0.50 -0.51 4.44 4.62 3fdfB1 PRO 134 HB2 -0.09 0.01 -0.04 -0.04 2.28 2.12 3fdfB1 PRO 134 HB3 0.49 -0.03 0.02 -0.04 2.02 2.46 3fdfB1 PRO 134 HG2 0.11 0.03 0.08 -0.04 2.03 2.20 3fdfB1 PRO 134 HG3 0.16 -0.01 0.06 -0.04 2.03 2.19 3fdfB1 PRO 134 HD2 0.13 0.09 0.29 -0.04 3.68 4.15 3fdfB1 PRO 134 HD3 0.21 0.15 0.13 -0.04 3.65 4.10 3fdfB1 VAL 135 H -0.37 0.59 0.45 -0.55 8.24 8.36 3fdfB1 VAL 135 HA -0.03 0.20 0.88 -0.75 4.13 4.43 3fdfB1 VAL 135 HB -0.25 0.09 -0.04 -0.04 2.12 1.87 3fdfB1 VAL 135 HG13 -0.38 0.02 -0.14 -0.04 0.97 0.43 3fdfB1 VAL 135 HG23 0.04 -0.02 -0.41 -0.04 0.95 0.51 3fdfB1 HIS 136 H 0.14 0.71 0.27 -0.55 8.41 8.98 3fdfB1 HIS 136 HA 0.02 0.18 1.02 -0.75 4.63 5.10 3fdfB1 HIS 136 HB2 0.03 0.04 0.20 -0.04 3.26 3.50 3fdfB1 HIS 136 HB3 0.13 -0.04 -0.05 -0.04 3.20 3.21 3fdfB1 HIS 136 HD2 0.04 0.24 0.06 -0.04 6.97 7.26 3fdfB1 HIS 136 HE1 0.09 -0.04 -0.08 -0.04 7.75 7.67 3fdfB1 VAL 137 H 0.01 0.63 0.30 -0.55 8.24 8.63 3fdfB1 VAL 137 HA 0.01 0.26 0.92 -0.75 4.13 4.57 3fdfB1 VAL 137 HB -0.11 -0.04 0.16 -0.04 2.12 2.08 3fdfB1 VAL 137 HG13 -0.16 0.01 -0.16 -0.04 0.97 0.61 3fdfB1 VAL 137 HG23 -0.14 0.02 -0.16 -0.04 0.95 0.63 3fdfB1 LEU 138 H 0.06 0.29 0.02 -0.55 8.37 8.20 3fdfB1 LEU 138 HA 0.17 0.23 0.89 -0.75 4.35 4.88 3fdfB1 LEU 138 HB2 -0.01 -0.02 -0.01 -0.04 1.64 1.56 3fdfB1 LEU 138 HB3 -0.01 0.02 -0.07 -0.04 1.64 1.54 3fdfB1 LEU 138 HG 0.03 -0.05 -0.18 -0.04 1.64 1.39 3fdfB1 LEU 138 HD13 -0.05 0.02 -0.11 -0.04 0.93 0.75 3fdfB1 LEU 138 HD23 -0.15 0.02 -0.08 -0.04 0.89 0.63 3fdfB1 ASN 139 H 0.03 0.49 0.04 -0.55 8.53 8.55 3fdfB1 ASN 139 HA 0.04 0.22 0.97 -0.75 4.76 5.24 3fdfB1 ASN 139 HB2 0.14 0.02 -0.22 -0.04 2.88 2.78 3fdfB1 ASN 139 HB3 -0.24 -0.03 0.02 -0.04 2.79 2.50 3fdfB1 ASN 139 HD21 -0.02 -0.23 -0.69 -0.04 7.03 6.06 3fdfB1 ASN 139 HD22 0.02 0.19 -0.59 -0.04 7.74 7.32 3fdfB1 VAL 140 H 0.00 0.58 0.10 -0.55 8.24 8.37 3fdfB1 VAL 140 HA 0.02 0.12 0.84 -0.75 4.13 4.35 3fdfB1 VAL 140 HB 0.01 0.01 0.07 -0.04 2.12 2.18 3fdfB1 VAL 140 HG13 0.09 0.03 -0.15 -0.04 0.97 0.90 3fdfB1 VAL 140 HG23 -0.01 0.01 -0.19 -0.04 0.95 0.72 3fdfB1 ASP 141 H -0.01 0.16 0.03 -0.55 8.40 8.04 3fdfB1 ASP 141 HA -0.01 -0.02 0.28 -0.75 4.63 4.12 3fdfB1 ASP 141 HB2 -0.02 0.04 0.16 -0.04 2.71 2.85 3fdfB1 ASP 141 HB3 -0.01 0.03 0.11 -0.04 2.70 2.80 3fdfB1 VAL 142 H -0.00 0.37 0.27 -0.55 8.24 8.34 3fdfB1 VAL 142 HA -0.00 0.01 0.65 -0.75 4.13 4.04 3fdfB1 VAL 142 HB 0.01 0.11 0.05 -0.04 2.12 2.25 3fdfB1 VAL 142 HG13 0.01 0.06 0.04 -0.04 0.97 1.04 3fdfB1 VAL 142 HG23 0.01 -0.01 -0.17 -0.04 0.95 0.74 3fdfB1 VAL 143 H -0.00 0.13 0.10 -0.55 8.24 7.91 3fdfB1 VAL 143 HA 0.00 -0.02 0.38 -0.75 4.13 3.74 3fdfB1 VAL 143 HB -0.01 -0.01 -0.09 -0.04 2.12 1.97 3fdfB1 VAL 143 HG13 -0.01 -0.01 0.05 -0.04 0.97 0.97 3fdfB1 VAL 143 HG23 -0.01 0.02 0.09 -0.04 0.95 1.01 3fdfB1 ASP 144 H 0.00 0.09 0.16 -0.55 8.40 8.10 3fdfB1 ASP 144 HA 0.01 0.17 0.69 -0.75 4.63 4.75 3fdfB1 ASP 144 HB2 0.01 -0.02 0.14 -0.04 2.71 2.80 3fdfB1 ASP 144 HB3 0.01 0.01 0.24 -0.04 2.70 2.92 3fdfB1 ASN 145 H 0.01 0.36 0.17 -0.55 8.53 8.52 3fdfB1 ASN 145 HA 0.00 0.08 0.42 -0.75 4.76 4.51 3fdfB1 ASN 145 HB2 -0.01 0.00 0.11 -0.04 2.88 2.94 3fdfB1 ASN 145 HB3 -0.00 0.33 0.11 -0.04 2.79 3.19 3fdfB1 ASN 145 HD21 -0.01 -0.00 -0.11 -0.04 7.03 6.86 3fdfB1 ASN 145 HD22 -0.01 0.10 -0.21 -0.04 7.74 7.59 3fdfB1 ALA 146 H 0.00 0.22 0.10 -0.55 8.40 8.18 3fdfB1 ALA 146 HA 0.02 0.11 0.25 -0.75 4.34 3.96 3fdfB1 ALA 146 HB3 0.02 0.03 0.06 -0.04 1.41 1.48 3fdfB1 GLU 147 H -0.00 0.01 -0.31 -0.55 8.60 7.75 3fdfB1 GLU 147 HA 0.00 0.13 0.47 -0.75 4.29 4.14 3fdfB1 GLU 147 HB2 -0.01 -0.02 0.09 -0.04 2.09 2.10 3fdfB1 GLU 147 HB3 -0.01 -0.05 0.09 -0.04 1.99 1.97 3fdfB1 GLU 147 HG2 -0.02 0.04 0.02 -0.04 2.34 2.33 3fdfB1 GLU 147 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 3fdfB1 ASP 148 H -0.01 0.05 0.04 -0.55 8.40 7.93 3fdfB1 ASP 148 HA -0.02 0.07 0.44 -0.75 4.63 4.37 3fdfB1 ASP 148 HB2 -0.01 -0.08 0.10 -0.04 2.71 2.68 3fdfB1 ASP 148 HB3 -0.00 0.12 0.03 -0.04 2.70 2.80 3fdfB1 ALA 149 H 0.01 0.46 -0.39 -0.55 8.40 7.93 3fdfB1 ALA 149 HA 0.01 0.05 0.36 -0.75 4.34 4.01 3fdfB1 ALA 149 HB3 0.02 -0.04 -0.15 -0.04 1.41 1.20 3fdfB1 LEU 150 H 0.02 0.46 -0.68 -0.55 8.37 7.62 3fdfB1 LEU 150 HA 0.07 0.10 0.65 -0.75 4.35 4.42 3fdfB1 LEU 150 HB2 0.06 0.12 0.09 -0.04 1.64 1.87 3fdfB1 LEU 150 HB3 0.03 0.17 0.24 -0.04 1.64 2.04 3fdfB1 LEU 150 HG 0.12 -0.04 0.05 -0.04 1.64 1.73 3fdfB1 LEU 150 HD13 0.11 -0.02 0.05 -0.04 0.93 1.03 3fdfB1 LEU 150 HD23 0.21 -0.02 0.06 -0.04 0.89 1.11 3fdfB1 GLY 152 HA2 0.02 -0.03 0.36 -0.51 4.01 3.85 3fdfB1 GLY 152 HA3 0.01 0.06 0.16 -0.51 4.01 3.74 3fdfB1 ALA 153 H 0.00 0.36 -0.86 -0.55 8.40 7.35 3fdfB1 ALA 153 HA -0.03 0.00 0.35 -0.75 4.34 3.90 3fdfB1 ALA 153 HB3 -0.05 0.04 -0.07 -0.04 1.41 1.30 3fdfB1 PHE 154 H 0.04 0.44 0.10 -0.55 8.34 8.36 3fdfB1 PHE 154 HA -0.65 0.07 0.44 -0.75 4.62 3.72 3fdfB1 PHE 154 HB2 -0.19 0.11 -0.02 -0.04 3.15 3.00 3fdfB1 PHE 154 HB3 -0.14 -0.02 -0.13 -0.04 3.06 2.73 3fdfB1 PHE 154 HD2 -0.20 0.21 0.04 -0.04 7.28 7.29 3fdfB1 PHE 154 HE2 0.03 -0.03 0.00 -0.04 7.38 7.35 3fdfB1 PHE 154 HZ 0.15 -0.03 -0.00 -0.04 7.32 7.39 3fdfB1 VAL 155 H 0.07 0.21 -0.24 -0.55 8.24 7.74 3fdfB1 VAL 155 HA 0.21 0.07 0.49 -0.75 4.13 4.14 3fdfB1 VAL 155 HB 0.09 0.16 0.13 -0.04 2.12 2.46 3fdfB1 VAL 155 HG13 0.25 -0.01 -0.10 -0.04 0.97 1.08 3fdfB1 VAL 155 HG23 0.04 -0.01 0.03 -0.04 0.95 0.96 3fdfB1 ILE 156 H 0.03 0.63 0.00 -0.55 8.25 8.36 3fdfB1 ILE 156 HA -0.05 0.03 0.33 -0.75 4.18 3.73 3fdfB1 ILE 156 HB -0.02 0.01 0.01 -0.04 1.89 1.84 3fdfB1 ILE 156 HG12 -0.01 -0.07 -0.06 -0.04 1.49 1.30 3fdfB1 ILE 156 HG13 0.02 0.15 -0.00 -0.04 1.21 1.34 3fdfB1 ILE 156 HG23 -0.06 -0.02 -0.09 -0.04 0.93 0.72 3fdfB1 ILE 156 HD13 -0.01 -0.02 -0.21 -0.04 0.88 0.60 3fdfB1 THR 157 H -0.01 0.23 -0.61 -0.55 8.28 7.34 3fdfB1 THR 157 HA -0.02 0.12 0.66 -0.75 4.39 4.39 3fdfB1 THR 157 HB 0.13 0.03 0.01 -0.04 4.32 4.45 3fdfB1 THR 157 HG23 0.33 -0.02 -0.11 -0.04 1.22 1.38 3fdfB1 ASP 158 H 0.09 0.24 -0.31 -0.55 8.40 7.88 3fdfB1 ASP 158 HA 0.13 0.05 0.44 -0.75 4.63 4.50 3fdfB1 ASP 158 HB2 0.17 0.06 0.13 -0.04 2.71 3.04 3fdfB1 ASP 158 HB3 0.30 0.07 0.21 -0.04 2.70 3.24 3fdfB1 ILE 160 HA -0.28 -0.11 0.21 -0.75 4.18 3.25 3fdfB1 ILE 160 HB -0.61 0.05 0.01 -0.04 1.89 1.31 3fdfB1 ILE 160 HG12 -0.23 0.29 0.14 -0.04 1.49 1.64 3fdfB1 ILE 160 HG13 -0.25 -0.07 -0.00 -0.04 1.21 0.84 3fdfB1 ILE 160 HG23 -0.81 -0.03 0.00 -0.04 0.93 0.06 3fdfB1 ILE 160 HD13 -0.19 -0.05 0.01 -0.04 0.88 0.61 3fdfB1 ASN 161 H -0.10 0.21 -1.14 -0.55 8.53 6.96 3fdfB1 ASN 161 HA 0.40 0.15 0.49 -0.75 4.76 5.05 3fdfB1 ASN 161 HB2 0.23 0.37 0.06 -0.04 2.88 3.49 3fdfB1 ASN 161 HB3 0.14 -0.05 0.06 -0.04 2.79 2.90 3fdfB1 ASN 161 HD21 0.09 -0.04 0.00 -0.04 7.03 7.04 3fdfB1 ASN 161 HD22 0.43 0.08 -0.02 -0.04 7.74 8.19 3fdfB1 ALA 164 HA 0.08 -0.05 0.25 -0.75 4.34 3.87 3fdfB1 ALA 164 HB3 0.28 0.12 -0.44 -0.04 1.41 1.33 3fdfB1 LYS 165 H 0.04 0.23 0.32 -0.55 8.42 8.46 3fdfB1 LYS 165 HA 0.04 0.21 0.74 -0.75 4.32 4.56 3fdfB1 LYS 165 HB2 0.03 -0.10 0.13 -0.04 1.87 1.88 3fdfB1 LYS 165 HB3 0.04 0.05 0.09 -0.04 1.79 1.92 3fdfB1 LYS 165 HG2 0.04 0.19 0.04 -0.04 1.46 1.69 3fdfB1 LYS 165 HG3 0.02 -0.11 -0.14 -0.04 1.46 1.20 3fdfB1 LYS 165 HD2 0.03 -0.09 -0.01 -0.04 1.69 1.58 3fdfB1 LYS 165 HD3 0.04 0.05 0.03 -0.04 1.68 1.76 3fdfB1 LYS 165 HE2 0.03 -0.08 -0.04 -0.04 2.99 2.86 3fdfB1 LYS 165 HE3 0.03 -0.05 -0.01 -0.04 2.99 2.92 3fdfB1 SER 166 H 0.01 0.17 -0.20 -0.55 8.46 7.89 3fdfB1 SER 166 HA 0.01 0.01 0.44 -0.75 4.49 4.20 3fdfB1 SER 166 HB2 -0.02 0.03 -0.05 -0.04 3.95 3.88 3fdfB1 SER 166 HB3 -0.02 0.06 -0.08 -0.04 3.93 3.85 3fdfB1 THR 167 H 0.01 0.06 0.14 -0.55 8.28 7.94 3fdfB1 THR 167 HA 0.02 0.24 0.54 -0.75 4.39 4.43 3fdfB1 THR 167 HB 0.01 -0.03 -0.03 -0.04 4.32 4.23 3fdfB1 THR 167 HG23 0.01 0.02 0.04 -0.04 1.22 1.26 3fdfB1 ASP 168 H 0.01 0.06 -0.09 -0.55 8.40 7.83 3fdfB1 ASP 168 HA 0.02 0.25 0.86 -0.75 4.63 5.01 3fdfB1 ASP 168 HB2 0.02 0.05 -0.05 -0.04 2.71 2.69 3fdfB1 ASP 168 HB3 0.02 -0.02 0.13 -0.04 2.70 2.78 3fdfB1 LEU 169 H 0.00 0.41 -0.19 -0.55 8.37 8.05 3fdfB1 LEU 169 HA -0.06 0.05 0.31 -0.75 4.35 3.89 3fdfB1 LEU 169 HB2 -0.03 0.18 0.03 -0.04 1.64 1.78 3fdfB1 LEU 169 HB3 -0.02 -0.05 0.09 -0.04 1.64 1.62 3fdfB1 LEU 169 HG -0.12 0.12 -0.03 -0.04 1.64 1.58 3fdfB1 LEU 169 HD13 -0.51 -0.02 -0.18 -0.04 0.93 0.18 3fdfB1 LEU 169 HD23 -0.14 -0.00 -0.01 -0.04 0.89 0.70 3fdfB1 ASP 170 H 0.05 0.17 -0.11 -0.55 8.40 7.96 3fdfB1 ASP 170 HA 0.14 0.08 0.27 -0.75 4.63 4.36 3fdfB1 ASP 170 HB2 0.08 -0.01 -0.01 -0.04 2.71 2.73 3fdfB1 ASP 170 HB3 0.13 0.03 0.03 -0.04 2.70 2.84 3fdfB1 ASN 171 H 0.03 0.28 -0.52 -0.55 8.53 7.78 3fdfB1 ASN 171 HA 0.05 0.28 1.12 -0.75 4.76 5.45 3fdfB1 ASN 171 HB2 0.03 -0.02 0.03 -0.04 2.88 2.88 3fdfB1 ASN 171 HB3 0.02 0.00 0.14 -0.04 2.79 2.91 3fdfB1 ASN 171 HD21 0.03 0.02 -0.05 -0.04 7.03 7.00 3fdfB1 ASN 171 HD22 0.03 -0.02 -0.07 -0.04 7.74 7.64 3fdfB1 ASP 172 H -0.00 0.33 0.06 -0.55 8.40 8.24 3fdfB1 ASP 172 HA 0.01 0.13 0.66 -0.75 4.63 4.68 3fdfB1 ASP 172 HB2 -0.00 -0.06 0.14 -0.04 2.71 2.75 3fdfB1 ASP 172 HB3 0.01 0.10 0.03 -0.04 2.70 2.80 3fdfB1 ILE 173 H -0.03 0.28 0.17 -0.55 8.25 8.12 3fdfB1 ILE 173 HA -0.11 0.10 0.47 -0.75 4.18 3.89 3fdfB1 ILE 173 HB -0.19 0.18 0.08 -0.04 1.89 1.92 3fdfB1 ILE 173 HG12 -0.35 -0.04 -0.19 -0.04 1.49 0.86 3fdfB1 ILE 173 HG13 -0.27 0.02 0.03 -0.04 1.21 0.96 3fdfB1 ILE 173 HG23 0.00 0.00 -0.09 -0.04 0.93 0.81 3fdfB1 ILE 173 HD13 -0.48 0.02 -0.10 -0.04 0.88 0.28 3fdfB1 ASP 174 H 0.00 0.13 -0.27 -0.55 8.40 7.71 3fdfB1 ASP 174 HA 0.00 0.14 0.42 -0.75 4.63 4.44 3fdfB1 ASP 174 HB2 0.05 -0.00 -0.01 -0.04 2.71 2.70 3fdfB1 ASP 174 HB3 0.04 0.04 -0.09 -0.04 2.70 2.64 3fdfB1 GLU 175 H -0.01 0.21 -0.58 -0.55 8.60 7.68 3fdfB1 GLU 175 HA 0.01 0.12 0.63 -0.75 4.29 4.29 3fdfB1 GLU 175 HB2 0.01 -0.05 0.08 -0.04 2.09 2.10 3fdfB1 GLU 175 HB3 0.00 0.12 0.10 -0.04 1.99 2.18 3fdfB1 GLU 175 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 3fdfB1 GLU 175 HG3 0.01 -0.03 0.01 -0.04 2.34 2.30 3fdfB1 LEU 176 H -0.02 0.59 0.12 -0.55 8.37 8.51 3fdfB1 LEU 176 HA 0.01 0.02 0.38 -0.75 4.35 4.01 3fdfB1 LEU 176 HB2 -0.08 0.05 0.14 -0.04 1.64 1.71 3fdfB1 LEU 176 HB3 -0.05 0.05 0.03 -0.04 1.64 1.63 3fdfB1 LEU 176 HG -0.03 0.33 0.09 -0.04 1.64 1.99 3fdfB1 LEU 176 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.74 3fdfB1 LEU 176 HD23 -0.00 -0.02 -0.03 -0.04 0.89 0.80 3fdfB1 ILE 177 H -0.04 0.42 -0.36 -0.55 8.25 7.72 3fdfB1 ILE 177 HA 0.00 0.11 0.45 -0.75 4.18 3.99 3fdfB1 ILE 177 HB -0.02 -0.02 0.04 -0.04 1.89 1.85 3fdfB1 ILE 177 HG12 -0.16 0.54 0.12 -0.04 1.49 1.95 3fdfB1 ILE 177 HG13 -0.21 -0.03 -0.05 -0.04 1.21 0.88 3fdfB1 ILE 177 HG23 0.02 0.01 -0.11 -0.04 0.93 0.81 3fdfB1 ILE 177 HD13 -0.18 -0.02 -0.09 -0.04 0.88 0.55 3fdfB1 GLN 178 H 0.02 0.24 -0.28 -0.55 8.47 7.91 3fdfB1 GLN 178 HA 0.03 0.00 0.36 -0.75 4.36 3.99 3fdfB1 GLN 178 HB2 0.02 0.17 0.22 -0.04 2.15 2.51 3fdfB1 GLN 178 HB3 0.02 0.12 0.16 -0.04 2.02 2.28 3fdfB1 GLN 178 HG2 0.01 -0.03 0.03 -0.04 2.40 2.37 3fdfB1 GLN 178 HG3 0.01 -0.03 -0.02 -0.04 2.39 2.31 3fdfB1 GLN 178 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 3fdfB1 GLN 178 HE22 0.01 -0.01 0.04 -0.04 7.69 7.68 3fdfB1 GLU 179 H 0.04 0.50 -0.42 -0.55 8.60 8.17 3fdfB1 GLU 179 HA 0.03 0.02 0.49 -0.75 4.29 4.06 3fdfB1 GLU 179 HB2 0.06 0.09 0.13 -0.04 2.09 2.33 3fdfB1 GLU 179 HB3 0.05 -0.02 -0.04 -0.04 1.99 1.94 3fdfB1 GLU 179 HG2 0.02 -0.05 -0.02 -0.04 2.34 2.25 3fdfB1 GLU 179 HG3 0.02 0.14 -0.04 -0.04 2.34 2.42 3fdfB1 PHE 180 H 0.18 0.63 0.02 -0.55 8.34 8.62 3fdfB1 PHE 180 HA -0.01 0.02 0.37 -0.75 4.62 4.25 3fdfB1 PHE 180 HB2 -0.02 0.06 0.15 -0.04 3.15 3.30 3fdfB1 PHE 180 HB3 -0.03 0.04 0.11 -0.04 3.06 3.15 3fdfB1 PHE 180 HD2 -0.02 -0.02 -0.10 -0.04 7.28 7.10 3fdfB1 PHE 180 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 3fdfB1 PHE 180 HZ -0.01 0.11 0.03 -0.04 7.32 7.42 3fdfB1 GLU 181 H 0.09 0.41 -0.57 -0.55 8.60 7.98 3fdfB1 GLU 181 HA -0.01 0.05 0.57 -0.75 4.29 4.15 3fdfB1 GLU 181 HB2 0.03 0.10 0.12 -0.04 2.09 2.31 3fdfB1 GLU 181 HB3 0.01 -0.05 -0.01 -0.04 1.99 1.90 3fdfB1 GLU 181 HG2 0.05 0.06 0.06 -0.04 2.34 2.47 3fdfB1 GLU 181 HG3 0.09 0.15 -0.03 -0.04 2.34 2.51 3fdfB1 GLU 182 H -0.01 0.45 -0.01 -0.55 8.60 8.49 3fdfB1 GLU 182 HA -0.03 0.06 0.65 -0.75 4.29 4.21 3fdfB1 GLU 182 HB2 -0.01 0.05 0.17 -0.04 2.09 2.27 3fdfB1 GLU 182 HB3 -0.01 0.07 0.10 -0.04 1.99 2.11 3fdfB1 GLU 182 HG2 -0.01 -0.03 0.06 -0.04 2.34 2.31 3fdfB1 GLU 182 HG3 -0.02 -0.01 0.12 -0.04 2.34 2.39 3fdfB1 ARG 183 H -0.09 0.30 -0.40 -0.55 8.46 7.71 3fdfB1 ARG 183 HA -0.07 0.12 0.76 -0.75 4.34 4.40 3fdfB1 ARG 183 HB2 -0.05 0.06 0.04 -0.04 1.90 1.91 3fdfB1 ARG 183 HB3 -0.14 0.06 0.02 -0.04 1.80 1.69 3fdfB1 ARG 183 HG2 -0.06 -0.02 0.15 -0.04 1.67 1.70 3fdfB1 ARG 183 HG3 -0.03 -0.05 0.03 -0.04 1.67 1.57 3fdfB1 ARG 183 HD2 -0.10 0.03 0.04 -0.04 3.22 3.15 3fdfB1 ARG 183 HD3 -0.02 -0.05 0.03 -0.04 3.22 3.13 3fdfB1 ARG 184 H -0.16 0.02 -0.38 -0.55 8.46 7.38 3fdfB1 ARG 184 HA -0.18 0.14 0.74 -0.75 4.34 4.29 3fdfB1 ARG 184 HB2 -0.49 0.26 0.12 -0.04 1.90 1.76 3fdfB1 ARG 184 HB3 -0.29 -0.10 0.13 -0.04 1.80 1.49 3fdfB1 ARG 184 HG2 -0.51 0.08 -0.44 -0.04 1.67 0.76 3fdfB1 ARG 184 HG3 -1.54 0.03 -0.02 -0.04 1.67 0.09 3fdfB1 ARG 184 HD2 -0.25 -0.07 0.04 -0.04 3.22 2.90 3fdfB1 ARG 184 HD3 -0.21 -0.01 0.11 -0.04 3.22 3.07 3fdfB1 LYS 185 H -0.10 0.08 -0.01 -0.55 8.42 7.84 3fdfB1 LYS 185 HA -0.05 0.06 0.38 -0.75 4.32 3.96 3fdfB1 LYS 185 HB2 -0.06 0.11 -0.35 -0.04 1.87 1.53 3fdfB1 LYS 185 HB3 -0.04 -0.06 0.23 -0.04 1.79 1.87 3fdfB1 LYS 185 HG2 -0.04 -0.05 -0.03 -0.04 1.46 1.31 3fdfB1 LYS 185 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 3fdfB1 LYS 185 HD2 -0.06 0.03 -0.02 -0.04 1.69 1.61 3fdfB1 LYS 185 HD3 -0.06 -0.00 -0.21 -0.04 1.68 1.36 3fdfB1 LYS 185 HE2 -0.03 -0.07 -0.01 -0.04 2.99 2.83 3fdfB1 LYS 185 HE3 -0.03 -0.06 0.04 -0.04 2.99 2.90 3fdfB1 ARG 186 H -0.07 0.12 -0.27 -0.55 8.46 7.68 3fdfB1 ARG 186 HA -0.02 0.12 0.81 -0.75 4.34 4.49 3fdfB1 ARG 186 HB2 0.02 0.00 -0.09 -0.04 1.90 1.79 3fdfB1 ARG 186 HB3 0.01 -0.07 0.04 -0.04 1.80 1.74 3fdfB1 ARG 186 HG2 -0.04 0.04 -0.11 -0.04 1.67 1.51 3fdfB1 ARG 186 HG3 -0.10 0.05 -0.13 -0.04 1.67 1.45 3fdfB1 ARG 186 HD2 -0.03 0.01 0.00 -0.04 3.22 3.17 3fdfB1 ARG 186 HD3 0.06 -0.03 -0.05 -0.04 3.22 3.16 3fdfB1 VAL 187 H -0.01 0.13 0.14 -0.55 8.24 7.95 3fdfB1 VAL 187 HA -0.00 0.17 0.81 -0.75 4.13 4.35 3fdfB1 VAL 187 HB -0.03 -0.06 0.22 -0.04 2.12 2.21 3fdfB1 VAL 187 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.76 3fdfB1 VAL 187 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 3fdfB1 ILE 188 H 0.02 0.21 0.02 -0.55 8.25 7.95 3fdfB1 ILE 188 HA -0.01 0.28 0.88 -0.75 4.18 4.58 3fdfB1 ILE 188 HB 0.04 -0.06 0.12 -0.04 1.89 1.95 3fdfB1 ILE 188 HG12 0.11 0.02 -0.16 -0.04 1.49 1.42 3fdfB1 ILE 188 HG13 0.17 0.04 -0.12 -0.04 1.21 1.26 3fdfB1 ILE 188 HG23 -0.00 0.07 -0.12 -0.04 0.93 0.84 3fdfB1 ILE 188 HD13 0.09 -0.00 -0.29 -0.04 0.88 0.64 3fdfB1 LEU 189 H -0.11 0.20 0.24 -0.55 8.37 8.15 3fdfB1 LEU 189 HA -0.08 0.02 0.39 -0.75 4.35 3.92 3fdfB1 LEU 189 HB2 -0.62 -0.04 0.02 -0.04 1.64 0.96 3fdfB1 LEU 189 HB3 -0.60 0.02 0.09 -0.04 1.64 1.12 3fdfB1 LEU 189 HG -0.27 0.02 0.09 -0.04 1.64 1.44 3fdfB1 LEU 189 HD13 -0.59 -0.02 0.00 -0.04 0.93 0.28 3fdfB1 LEU 189 HD23 -0.13 -0.01 -0.02 -0.04 0.89 0.70 3fdfB1 HIS 190 H 0.06 0.28 0.25 -0.55 8.41 8.45 3fdfB1 HIS 190 HA 0.13 0.33 0.64 -0.75 4.63 4.98 3fdfB1 HIS 190 HB2 0.03 0.14 -0.06 -0.04 3.26 3.34 3fdfB1 HIS 190 HB3 0.03 -0.05 -0.16 -0.04 3.20 2.98 3fdfB1 HIS 190 HD2 0.04 -0.04 -0.14 -0.04 6.97 6.79 3fdfB1 HIS 190 HE1 0.41 0.01 -0.16 -0.04 7.75 7.96 3fdfB1 SER 191 H -0.10 0.38 0.22 -0.55 8.46 8.41 3fdfB1 SER 191 HA -0.39 0.01 0.46 -0.75 4.49 3.82 3fdfB1 SER 191 HB2 -0.12 0.02 0.13 -0.04 3.95 3.93 3fdfB1 SER 191 HB3 0.03 0.10 -0.05 -0.04 3.93 3.96 3fdfB1 VAL 192 H -0.26 0.15 0.19 -0.55 8.24 7.77 3fdfB1 VAL 192 HA -0.35 0.31 1.07 -0.75 4.13 4.40 3fdfB1 VAL 192 HB -0.36 0.03 -0.02 -0.04 2.12 1.74 3fdfB1 VAL 192 HG13 -0.19 -0.00 -0.07 -0.04 0.97 0.66 3fdfB1 VAL 192 HG23 -0.10 -0.02 0.12 -0.04 0.95 0.91 3fdfB1 LEU 193 H -0.54 0.56 0.39 -0.55 8.37 8.23 3fdfB1 LEU 193 HA -0.87 0.12 0.80 -0.75 4.35 3.65 3fdfB1 LEU 193 HB2 -0.32 0.11 -0.06 -0.04 1.64 1.34 3fdfB1 LEU 193 HB3 -0.28 0.04 0.13 -0.04 1.64 1.49 3fdfB1 LEU 193 HG -0.28 -0.01 -0.11 -0.04 1.64 1.20 3fdfB1 LEU 193 HD13 -0.16 0.04 -0.06 -0.04 0.93 0.70 3fdfB1 LEU 193 HD23 -0.24 -0.08 -0.48 -0.04 0.89 0.05 3fdfB1 PHE 194 H -0.26 0.24 0.15 -0.55 8.34 7.92 3fdfB1 PHE 194 HA -0.13 0.29 0.89 -0.75 4.62 4.92 3fdfB1 PHE 194 HB2 -0.03 0.03 -0.05 -0.04 3.15 3.05 3fdfB1 PHE 194 HB3 -0.02 -0.12 -0.26 -0.04 3.06 2.62 3fdfB1 PHE 194 HD2 -0.05 0.05 -0.15 -0.04 7.28 7.09 3fdfB1 PHE 194 HE2 -0.05 0.01 -0.06 -0.04 7.38 7.24 3fdfB1 PHE 194 HZ -0.05 -0.01 -0.08 -0.04 7.32 7.14 3fdfB1 TYR 195 H 0.19 0.35 -0.02 -0.55 8.29 8.26 3fdfB1 TYR 195 HA 0.01 0.27 0.34 -0.75 4.56 4.43 3fdfB1 TYR 195 HB2 0.03 -0.01 0.07 -0.04 3.06 3.11 3fdfB1 TYR 195 HB3 0.00 0.00 -0.01 -0.04 2.98 2.93 3fdfB1 TYR 195 HD2 0.00 0.06 -0.06 -0.04 7.15 7.11 3fdfB1 TYR 195 HE2 0.02 0.12 -0.03 -0.04 6.85 6.91