============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 24 1.000 44.353 35.987 -8.158 -99.200 -91.000 PHE 39 1.000 48.120 52.129 6.176 -99.200 -91.000 PHE 60 1.000 44.240 47.879 -4.476 -99.200 -91.000 HIS 64 0.900 38.339 39.689 5.735 -99.200 -91.000 TYR 77 0.840 39.039 33.236 12.279 -99.200 -91.000 TYR 78 0.840 34.147 32.979 10.180 -99.200 -91.000 PHE 82 1.000 34.238 38.915 8.977 -99.200 -91.000 HIS 104 0.900 47.777 46.107 -10.041 -99.200 -91.000 PHE 129 1.000 37.534 49.817 -9.000 -99.200 -91.000 PHE 139 1.000 24.554 42.773 1.673 -99.200 -91.000 PHE 157 1.000 19.514 46.798 -1.685 -99.200 -91.000 PHE 165 1.000 34.690 41.729 -11.342 -99.200 -91.000 PHE 212 1.000 36.724 65.193 3.424 -99.200 -91.000 TYR 213 0.840 38.254 61.126 5.782 -99.200 -91.000 TYR 224 0.840 29.897 75.979 7.895 -99.200 -91.000 PHE 247 1.000 47.125 86.112 -3.115 -99.200 -91.000 TRP 255 1.040 54.663 77.048 2.363 -99.200 -91.000 TRP6 255 1.020 53.040 76.566 0.734 -99.200 -91.000 HIS 256 0.900 62.729 76.034 4.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3mybB1 GLU 3 HA -0.01 -0.04 0.20 -0.75 4.29 3.68 3mybB1 GLU 3 HB2 -0.02 -0.05 -0.01 -0.04 2.09 1.98 3mybB1 GLU 3 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.99 3mybB1 GLU 3 HG2 -0.01 0.00 0.04 -0.04 2.34 2.33 3mybB1 GLU 3 HG3 -0.01 -0.04 0.03 -0.04 2.34 2.27 3mybB1 PRO 4 HA -0.01 0.01 0.45 -0.51 4.44 4.38 3mybB1 PRO 4 HB2 -0.02 0.08 -0.13 -0.04 2.28 2.17 3mybB1 PRO 4 HB3 -0.01 0.01 0.11 -0.04 2.02 2.09 3mybB1 PRO 4 HG2 -0.01 0.04 0.07 -0.04 2.03 2.08 3mybB1 PRO 4 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 3mybB1 PRO 4 HD2 -0.01 0.07 0.12 -0.04 3.68 3.82 3mybB1 PRO 4 HD3 -0.01 0.12 0.16 -0.04 3.65 3.87 3mybB1 LEU 5 H -0.01 0.09 0.16 -0.55 8.37 8.05 3mybB1 LEU 5 HA -0.02 0.21 0.41 -0.75 4.35 4.20 3mybB1 LEU 5 HB2 -0.01 0.02 0.05 -0.04 1.64 1.67 3mybB1 LEU 5 HB3 -0.01 -0.10 -0.00 -0.04 1.64 1.49 3mybB1 LEU 5 HG -0.00 0.05 0.04 -0.04 1.64 1.68 3mybB1 LEU 5 HD13 0.00 -0.02 -0.17 -0.04 0.93 0.70 3mybB1 LEU 5 HD23 -0.01 0.03 -0.01 -0.04 0.89 0.86 3mybB1 LEU 6 H -0.02 0.13 -0.24 -0.55 8.37 7.70 3mybB1 LEU 6 HA -0.03 0.27 0.81 -0.75 4.35 4.65 3mybB1 LEU 6 HB2 -0.02 -0.08 -0.22 -0.04 1.64 1.27 3mybB1 LEU 6 HB3 -0.03 -0.02 0.00 -0.04 1.64 1.55 3mybB1 LEU 6 HG -0.05 0.16 -0.26 -0.04 1.64 1.45 3mybB1 LEU 6 HD13 -0.03 0.02 -0.27 -0.04 0.93 0.62 3mybB1 LEU 6 HD23 -0.06 -0.01 -0.24 -0.04 0.89 0.53 3mybB1 LEU 7 H -0.03 0.55 0.19 -0.55 8.37 8.54 3mybB1 LEU 7 HA -0.02 0.12 0.74 -0.75 4.35 4.43 3mybB1 LEU 7 HB2 -0.02 -0.08 0.07 -0.04 1.64 1.57 3mybB1 LEU 7 HB3 -0.02 0.01 0.03 -0.04 1.64 1.62 3mybB1 LEU 7 HG -0.02 0.05 -0.08 -0.04 1.64 1.54 3mybB1 LEU 7 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.80 3mybB1 LEU 7 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.80 3mybB1 GLN 8 H -0.03 0.25 0.14 -0.55 8.47 8.29 3mybB1 GLN 8 HA -0.04 0.31 0.94 -0.75 4.36 4.81 3mybB1 GLN 8 HB2 -0.06 0.01 -0.18 -0.04 2.15 1.88 3mybB1 GLN 8 HB3 -0.04 -0.03 0.07 -0.04 2.02 1.97 3mybB1 GLN 8 HG2 -0.04 -0.02 -0.27 -0.04 2.40 2.02 3mybB1 GLN 8 HG3 -0.07 0.05 -0.07 -0.04 2.39 2.26 3mybB1 GLN 8 HE21 -0.06 0.02 -0.07 -0.04 6.97 6.82 3mybB1 GLN 8 HE22 -0.05 0.01 -0.12 -0.04 7.69 7.48 3mybB1 ASP 9 H -0.03 0.63 0.32 -0.55 8.40 8.77 3mybB1 ASP 9 HA -0.02 0.16 0.88 -0.75 4.63 4.90 3mybB1 ASP 9 HB2 -0.01 -0.03 0.06 -0.04 2.71 2.69 3mybB1 ASP 9 HB3 -0.01 0.01 -0.00 -0.04 2.70 2.66 3mybB1 ARG 10 H -0.01 0.27 0.19 -0.55 8.46 8.36 3mybB1 ARG 10 HA -0.01 0.30 1.01 -0.75 4.34 4.89 3mybB1 ARG 10 HB2 -0.01 0.00 -0.21 -0.04 1.90 1.64 3mybB1 ARG 10 HB3 -0.01 -0.03 0.03 -0.04 1.80 1.75 3mybB1 ARG 10 HG2 -0.00 0.20 -0.19 -0.04 1.67 1.64 3mybB1 ARG 10 HG3 -0.00 -0.03 -0.16 -0.04 1.67 1.43 3mybB1 ARG 10 HD2 -0.01 0.00 -0.13 -0.04 3.22 3.04 3mybB1 ARG 10 HD3 -0.01 -0.04 -0.09 -0.04 3.22 3.04 3mybB1 ASP 11 H 0.00 0.46 0.25 -0.55 8.40 8.56 3mybB1 ASP 11 HA 0.00 0.21 0.81 -0.75 4.63 4.89 3mybB1 ASP 11 HB2 0.01 -0.05 0.20 -0.04 2.71 2.83 3mybB1 ASP 11 HB3 0.00 0.05 0.07 -0.04 2.70 2.79 3mybB1 GLU 12 H 0.01 0.16 0.16 -0.55 8.60 8.39 3mybB1 GLU 12 HA 0.01 0.18 0.44 -0.75 4.29 4.16 3mybB1 GLU 12 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 3mybB1 GLU 12 HB3 0.01 -0.02 0.13 -0.04 1.99 2.07 3mybB1 GLU 12 HG2 0.02 0.09 -0.28 -0.04 2.34 2.13 3mybB1 GLU 12 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 3mybB1 ARG 13 H 0.01 -0.07 -0.37 -0.55 8.46 7.48 3mybB1 ARG 13 HA 0.02 0.26 0.63 -0.75 4.34 4.50 3mybB1 ARG 13 HB2 0.02 -0.12 -0.05 -0.04 1.90 1.71 3mybB1 ARG 13 HB3 0.02 0.12 0.08 -0.04 1.80 1.99 3mybB1 ARG 13 HG2 0.02 0.11 -0.07 -0.04 1.67 1.69 3mybB1 ARG 13 HG3 0.02 -0.16 -0.04 -0.04 1.67 1.44 3mybB1 ARG 13 HD2 0.02 0.08 -0.05 -0.04 3.22 3.23 3mybB1 ARG 13 HD3 0.02 0.01 -0.04 -0.04 3.22 3.17 3mybB1 GLY 14 H 0.01 0.26 -0.30 -0.55 8.43 7.85 3mybB1 GLY 14 HA2 0.00 0.02 0.26 -0.51 4.01 3.78 3mybB1 GLY 14 HA3 0.01 0.39 0.72 -0.51 4.01 4.62 3mybB1 VAL 15 H 0.01 -0.09 -0.18 -0.55 8.24 7.43 3mybB1 VAL 15 HA 0.01 0.34 0.89 -0.75 4.13 4.62 3mybB1 VAL 15 HB 0.01 -0.18 0.07 -0.04 2.12 1.98 3mybB1 VAL 15 HG13 0.02 0.00 -0.24 -0.04 0.97 0.70 3mybB1 VAL 15 HG23 0.01 0.03 -0.19 -0.04 0.95 0.76 3mybB1 VAL 16 H 0.01 0.74 0.38 -0.55 8.24 8.82 3mybB1 VAL 16 HA -0.01 0.23 1.07 -0.75 4.13 4.66 3mybB1 VAL 16 HB -0.02 0.03 0.15 -0.04 2.12 2.24 3mybB1 VAL 16 HG13 -0.06 -0.01 -0.21 -0.04 0.97 0.65 3mybB1 VAL 16 HG23 -0.02 0.01 -0.15 -0.04 0.95 0.75 3mybB1 THR 17 H -0.01 0.60 0.30 -0.55 8.28 8.62 3mybB1 THR 17 HA 0.01 0.22 1.02 -0.75 4.39 4.89 3mybB1 THR 17 HB -0.00 -0.07 0.11 -0.04 4.32 4.31 3mybB1 THR 17 HG23 0.01 -0.01 -0.19 -0.04 1.22 0.99 3mybB1 LEU 18 H -0.00 0.61 0.31 -0.55 8.37 8.73 3mybB1 LEU 18 HA -0.05 0.32 1.01 -0.75 4.35 4.88 3mybB1 LEU 18 HB2 -0.04 -0.02 0.16 -0.04 1.64 1.70 3mybB1 LEU 18 HB3 -0.09 -0.02 0.01 -0.04 1.64 1.49 3mybB1 LEU 18 HG -0.16 0.00 -0.15 -0.04 1.64 1.29 3mybB1 LEU 18 HD13 -0.61 0.00 -0.08 -0.04 0.93 0.19 3mybB1 LEU 18 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.64 3mybB1 THR 19 H -0.03 0.62 0.15 -0.55 8.28 8.47 3mybB1 THR 19 HA -0.00 0.27 0.85 -0.75 4.39 4.75 3mybB1 THR 19 HB -0.02 -0.07 0.00 -0.04 4.32 4.19 3mybB1 THR 19 HG23 -0.02 0.02 -0.33 -0.04 1.22 0.85 3mybB1 LEU 20 H -0.05 0.67 0.31 -0.55 8.37 8.75 3mybB1 LEU 20 HA -0.04 0.07 0.64 -0.75 4.35 4.26 3mybB1 LEU 20 HB2 -0.13 -0.03 0.27 -0.04 1.64 1.70 3mybB1 LEU 20 HB3 -0.09 -0.06 0.14 -0.04 1.64 1.59 3mybB1 LEU 20 HG -0.15 0.21 0.17 -0.04 1.64 1.82 3mybB1 LEU 20 HD13 -0.36 0.05 0.04 -0.04 0.93 0.61 3mybB1 LEU 20 HD23 -0.04 -0.02 -0.00 -0.04 0.89 0.78 3mybB1 ASN 21 H -0.03 0.52 0.31 -0.55 8.53 8.78 3mybB1 ASN 21 HA -0.02 0.01 0.89 -0.75 4.76 4.88 3mybB1 ASN 21 HB2 -0.02 0.02 -0.23 -0.04 2.88 2.61 3mybB1 ASN 21 HB3 -0.02 0.21 -0.03 -0.04 2.79 2.91 3mybB1 ASN 21 HD21 -0.02 -0.09 -0.04 -0.04 7.03 6.84 3mybB1 ASN 21 HD22 -0.02 0.50 -0.05 -0.04 7.74 8.13 3mybB1 ARG 22 H -0.03 0.12 -0.14 -0.55 8.46 7.86 3mybB1 ARG 22 HA -0.04 0.30 0.68 -0.75 4.34 4.54 3mybB1 ARG 22 HB2 -0.03 -0.12 0.17 -0.04 1.90 1.88 3mybB1 ARG 22 HB3 -0.04 -0.09 0.17 -0.04 1.80 1.80 3mybB1 ARG 22 HG2 -0.02 0.14 0.05 -0.04 1.67 1.81 3mybB1 ARG 22 HG3 -0.02 0.06 -0.15 -0.04 1.67 1.52 3mybB1 ARG 22 HD2 -0.00 -0.05 0.02 -0.04 3.22 3.15 3mybB1 ARG 22 HD3 -0.00 0.12 0.02 -0.04 3.22 3.31 3mybB1 PRO 23 HA -0.02 0.19 0.17 -0.51 4.44 4.27 3mybB1 PRO 23 HB2 -0.03 0.04 -0.04 -0.04 2.28 2.20 3mybB1 PRO 23 HB3 -0.01 -0.02 -0.21 -0.04 2.02 1.74 3mybB1 PRO 23 HG2 -0.05 0.01 0.04 -0.04 2.03 1.99 3mybB1 PRO 23 HG3 -0.03 0.12 -0.00 -0.04 2.03 2.08 3mybB1 PRO 23 HD2 -0.04 0.29 -0.11 -0.04 3.68 3.77 3mybB1 PRO 23 HD3 -0.03 0.12 -0.21 -0.04 3.65 3.49 3mybB1 GLN 24 H -0.12 0.18 -0.16 -0.55 8.47 7.83 3mybB1 GLN 24 HA -0.34 0.13 0.50 -0.75 4.36 3.89 3mybB1 GLN 24 HB2 -0.12 -0.01 0.02 -0.04 2.15 2.00 3mybB1 GLN 24 HB3 -0.17 0.05 0.01 -0.04 2.02 1.88 3mybB1 GLN 24 HG2 -0.10 0.02 0.02 -0.04 2.40 2.30 3mybB1 GLN 24 HG3 -0.08 -0.03 0.02 -0.04 2.39 2.26 3mybB1 GLN 24 HE21 -0.04 0.04 -0.00 -0.04 6.97 6.93 3mybB1 GLN 24 HE22 -0.05 -0.00 0.00 -0.04 7.69 7.60 3mybB1 ALA 25 H -0.18 0.14 -0.29 -0.55 8.40 7.52 3mybB1 ALA 25 HA -0.21 0.20 0.76 -0.75 4.34 4.35 3mybB1 ALA 25 HB3 -0.04 -0.01 0.12 -0.04 1.41 1.44 3mybB1 PHE 26 H -0.48 0.36 -0.54 -0.55 8.34 7.13 3mybB1 PHE 26 HA -0.00 0.11 0.22 -0.75 4.62 4.19 3mybB1 PHE 26 HB2 0.00 0.07 -0.08 -0.04 3.15 3.10 3mybB1 PHE 26 HB3 -0.00 -0.07 0.07 -0.04 3.06 3.01 3mybB1 PHE 26 HD2 0.01 -0.05 -0.07 -0.04 7.28 7.13 3mybB1 PHE 26 HE2 0.01 -0.02 0.01 -0.04 7.38 7.33 3mybB1 PHE 26 HZ 0.01 0.01 0.02 -0.04 7.32 7.31 3mybB1 ASN 27 H -0.01 0.50 -0.32 -0.55 8.53 8.15 3mybB1 ASN 27 HA -0.02 -0.11 0.20 -0.75 4.76 4.08 3mybB1 ASN 27 HB2 -0.06 0.25 -0.19 -0.04 2.88 2.84 3mybB1 ASN 27 HB3 -0.09 -0.04 0.15 -0.04 2.79 2.77 3mybB1 ASN 27 HD21 0.06 0.45 -0.02 -0.04 7.03 7.48 3mybB1 ASN 27 HD22 0.01 0.30 -0.28 -0.04 7.74 7.73 3mybB1 ALA 28 H 0.03 0.21 -0.29 -0.55 8.40 7.81 3mybB1 ALA 28 HA 0.02 0.10 0.31 -0.75 4.34 4.02 3mybB1 ALA 28 HB3 0.07 -0.01 -0.09 -0.04 1.41 1.34 3mybB1 LEU 29 H -0.01 0.66 0.15 -0.55 8.37 8.61 3mybB1 LEU 29 HA -0.01 0.14 0.51 -0.75 4.35 4.24 3mybB1 LEU 29 HB2 -0.20 -0.15 0.03 -0.04 1.64 1.28 3mybB1 LEU 29 HB3 -0.09 0.04 0.07 -0.04 1.64 1.62 3mybB1 LEU 29 HG -0.07 -0.01 -0.05 -0.04 1.64 1.47 3mybB1 LEU 29 HD13 -0.12 -0.01 -0.12 -0.04 0.93 0.64 3mybB1 LEU 29 HD23 -0.04 0.05 -0.11 -0.04 0.89 0.75 3mybB1 SER 30 H 0.04 0.52 -0.08 -0.55 8.46 8.39 3mybB1 SER 30 HA 0.11 0.05 0.59 -0.75 4.49 4.49 3mybB1 SER 30 HB2 0.06 -0.04 0.17 -0.04 3.95 4.10 3mybB1 SER 30 HB3 0.05 0.10 0.12 -0.04 3.93 4.16 3mybB1 GLU 31 H 0.10 0.17 0.17 -0.55 8.60 8.48 3mybB1 GLU 31 HA 0.07 0.00 0.44 -0.75 4.29 4.05 3mybB1 GLU 31 HB2 0.07 0.00 0.14 -0.04 2.09 2.26 3mybB1 GLU 31 HB3 0.06 0.00 0.02 -0.04 1.99 2.02 3mybB1 GLU 31 HG2 0.07 0.00 0.06 -0.04 2.34 2.43 3mybB1 GLU 31 HG3 0.14 0.00 0.10 -0.04 2.34 2.54 3mybB1 ALA 32 H 0.04 0.08 -0.14 -0.55 8.40 7.84 3mybB1 ALA 32 HA 0.02 0.16 0.43 -0.75 4.34 4.21 3mybB1 ALA 32 HB3 0.02 0.04 0.04 -0.04 1.41 1.47 3mybB1 MET 33 H 0.03 -0.03 -0.26 -0.55 8.47 7.66 3mybB1 MET 33 HA 0.01 0.09 0.45 -0.75 4.52 4.32 3mybB1 MET 33 HB2 0.01 -0.01 0.12 -0.04 2.15 2.23 3mybB1 MET 33 HB3 0.02 -0.03 0.13 -0.04 2.03 2.11 3mybB1 MET 33 HG2 -0.01 0.12 -0.13 -0.04 2.63 2.57 3mybB1 MET 33 HG3 0.00 0.00 -0.29 -0.04 2.56 2.24 3mybB1 MET 33 HE3 -0.02 0.03 -0.01 -0.04 2.10 2.06 3mybB1 LEU 34 H 0.03 0.59 -0.19 -0.55 8.37 8.26 3mybB1 LEU 34 HA 0.04 0.06 0.45 -0.75 4.35 4.14 3mybB1 LEU 34 HB2 0.05 0.02 0.08 -0.04 1.64 1.75 3mybB1 LEU 34 HB3 0.05 0.04 -0.08 -0.04 1.64 1.61 3mybB1 LEU 34 HG 0.03 0.01 -0.10 -0.04 1.64 1.54 3mybB1 LEU 34 HD13 0.11 -0.04 -0.09 -0.04 0.93 0.87 3mybB1 LEU 34 HD23 -0.00 0.00 -0.02 -0.04 0.89 0.83 3mybB1 ALA 35 H 0.03 0.45 -0.20 -0.55 8.40 8.13 3mybB1 ALA 35 HA 0.03 0.05 0.39 -0.75 4.34 4.05 3mybB1 ALA 35 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 3mybB1 ALA 36 H 0.02 0.41 -0.26 -0.55 8.40 8.02 3mybB1 ALA 36 HA 0.00 0.04 0.38 -0.75 4.34 4.02 3mybB1 ALA 36 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3mybB1 LEU 37 H 0.04 0.55 -0.09 -0.55 8.37 8.32 3mybB1 LEU 37 HA 0.04 0.03 0.49 -0.75 4.35 4.16 3mybB1 LEU 37 HB2 0.09 0.05 0.15 -0.04 1.64 1.89 3mybB1 LEU 37 HB3 0.24 0.02 -0.02 -0.04 1.64 1.83 3mybB1 LEU 37 HG 0.04 0.04 0.00 -0.04 1.64 1.68 3mybB1 LEU 37 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.80 3mybB1 LEU 37 HD23 0.13 0.00 -0.04 -0.04 0.89 0.95 3mybB1 GLY 38 H 0.07 0.61 -0.14 -0.55 8.43 8.42 3mybB1 GLY 38 HA2 0.13 0.05 0.35 -0.51 4.01 4.03 3mybB1 GLY 38 HA3 0.07 0.05 0.27 -0.51 4.01 3.89 3mybB1 GLU 39 H 0.03 0.55 -0.15 -0.55 8.60 8.48 3mybB1 GLU 39 HA 0.02 0.03 0.46 -0.75 4.29 4.05 3mybB1 GLU 39 HB2 0.01 0.04 0.12 -0.04 2.09 2.22 3mybB1 GLU 39 HB3 -0.00 0.08 0.12 -0.04 1.99 2.15 3mybB1 GLU 39 HG2 0.00 -0.02 0.04 -0.04 2.34 2.32 3mybB1 GLU 39 HG3 -0.00 -0.04 -0.01 -0.04 2.34 2.25 3mybB1 ALA 40 H -0.02 0.48 -0.22 -0.55 8.40 8.09 3mybB1 ALA 40 HA -0.08 0.00 0.35 -0.75 4.34 3.86 3mybB1 ALA 40 HB3 -0.21 0.01 0.07 -0.04 1.41 1.23 3mybB1 PHE 41 H 0.04 0.64 -0.06 -0.55 8.34 8.41 3mybB1 PHE 41 HA 0.00 0.03 0.39 -0.75 4.62 4.29 3mybB1 PHE 41 HB2 0.00 0.05 0.07 -0.04 3.15 3.23 3mybB1 PHE 41 HB3 0.00 0.06 -0.09 -0.04 3.06 3.00 3mybB1 PHE 41 HD2 0.00 0.07 -0.04 -0.04 7.28 7.27 3mybB1 PHE 41 HE2 0.01 -0.03 -0.06 -0.04 7.38 7.27 3mybB1 PHE 41 HZ 0.02 -0.04 -0.07 -0.04 7.32 7.19 3mybB1 GLY 42 H 0.10 0.53 -0.27 -0.55 8.43 8.24 3mybB1 GLY 42 HA2 0.06 0.03 0.43 -0.51 4.01 4.03 3mybB1 GLY 42 HA3 0.05 0.03 0.29 -0.51 4.01 3.87 3mybB1 THR 43 H 0.01 0.52 -0.12 -0.55 8.28 8.15 3mybB1 THR 43 HA 0.01 0.02 0.48 -0.75 4.39 4.14 3mybB1 THR 43 HB -0.02 0.09 0.15 -0.04 4.32 4.49 3mybB1 THR 43 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 3mybB1 LEU 44 H -0.01 0.56 -0.11 -0.55 8.37 8.27 3mybB1 LEU 44 HA -0.00 -0.03 0.28 -0.75 4.35 3.84 3mybB1 LEU 44 HB2 0.02 0.08 0.10 -0.04 1.64 1.80 3mybB1 LEU 44 HB3 0.02 0.00 -0.02 -0.04 1.64 1.60 3mybB1 LEU 44 HG -0.09 0.12 0.05 -0.04 1.64 1.68 3mybB1 LEU 44 HD13 -0.25 -0.03 -0.15 -0.04 0.93 0.46 3mybB1 LEU 44 HD23 -0.04 -0.03 -0.06 -0.04 0.89 0.72 3mybB1 ALA 45 H 0.06 0.41 -0.38 -0.55 8.40 7.94 3mybB1 ALA 45 HA 0.05 0.06 0.32 -0.75 4.34 4.01 3mybB1 ALA 45 HB3 0.05 0.03 0.08 -0.04 1.41 1.53 3mybB1 GLU 46 H 0.02 0.36 -0.46 -0.55 8.60 7.98 3mybB1 GLU 46 HA 0.02 0.07 0.50 -0.75 4.29 4.12 3mybB1 GLU 46 HB2 0.01 0.15 0.09 -0.04 2.09 2.30 3mybB1 GLU 46 HB3 0.01 -0.12 0.12 -0.04 1.99 1.97 3mybB1 GLU 46 HG2 0.02 0.29 0.07 -0.04 2.34 2.68 3mybB1 GLU 46 HG3 0.01 -0.11 0.03 -0.04 2.34 2.23 3mybB1 ASP 47 H 0.01 0.52 -0.38 -0.55 8.40 8.01 3mybB1 ASP 47 HA 0.01 0.04 0.79 -0.75 4.63 4.71 3mybB1 ASP 47 HB2 0.00 0.03 -0.00 -0.04 2.71 2.70 3mybB1 ASP 47 HB3 0.01 0.15 0.21 -0.04 2.70 3.03 3mybB1 GLU 48 H 0.01 0.17 0.15 -0.55 8.60 8.38 3mybB1 GLU 48 HA 0.01 0.22 0.31 -0.75 4.29 4.07 3mybB1 GLU 48 HB2 0.00 0.00 0.12 -0.04 2.09 2.17 3mybB1 GLU 48 HB3 0.00 0.04 0.09 -0.04 1.99 2.08 3mybB1 GLU 48 HG2 0.00 -0.01 0.07 -0.04 2.34 2.36 3mybB1 GLU 48 HG3 0.00 0.02 -0.20 -0.04 2.34 2.12 3mybB1 SER 49 H 0.00 -0.04 -0.39 -0.55 8.46 7.49 3mybB1 SER 49 HA 0.00 0.16 0.69 -0.75 4.49 4.59 3mybB1 SER 49 HB2 0.00 0.01 0.08 -0.04 3.95 4.01 3mybB1 SER 49 HB3 0.00 -0.06 0.04 -0.04 3.93 3.87 3mybB1 VAL 50 H 0.01 0.39 -0.21 -0.55 8.24 7.87 3mybB1 VAL 50 HA 0.01 0.03 0.71 -0.75 4.13 4.13 3mybB1 VAL 50 HB 0.02 0.19 0.09 -0.04 2.12 2.38 3mybB1 VAL 50 HG13 0.02 -0.02 -0.16 -0.04 0.97 0.76 3mybB1 VAL 50 HG23 0.00 -0.06 0.03 -0.04 0.95 0.88 3mybB1 ARG 51 H 0.01 0.57 0.39 -0.55 8.46 8.87 3mybB1 ARG 51 HA 0.00 0.19 0.75 -0.75 4.34 4.53 3mybB1 ARG 51 HB2 0.01 -0.05 -0.01 -0.04 1.90 1.80 3mybB1 ARG 51 HB3 0.00 -0.06 0.01 -0.04 1.80 1.71 3mybB1 ARG 51 HG2 0.01 0.15 0.06 -0.04 1.67 1.84 3mybB1 ARG 51 HG3 0.01 -0.01 0.09 -0.04 1.67 1.72 3mybB1 ARG 51 HD2 -0.01 0.13 -0.27 -0.04 3.22 3.03 3mybB1 ARG 51 HD3 -0.01 -0.09 0.03 -0.04 3.22 3.10 3mybB1 ALA 52 H 0.02 0.30 0.29 -0.55 8.40 8.46 3mybB1 ALA 52 HA 0.03 0.28 0.52 -0.75 4.34 4.42 3mybB1 ALA 52 HB3 0.02 -0.01 -0.11 -0.04 1.41 1.27 3mybB1 VAL 53 H 0.06 0.69 0.31 -0.55 8.24 8.74 3mybB1 VAL 53 HA 0.03 0.34 1.09 -0.75 4.13 4.84 3mybB1 VAL 53 HB 0.16 0.01 0.11 -0.04 2.12 2.36 3mybB1 VAL 53 HG13 0.07 -0.03 -0.19 -0.04 0.97 0.78 3mybB1 VAL 53 HG23 0.07 0.00 -0.19 -0.04 0.95 0.79 3mybB1 VAL 54 H 0.04 0.55 0.33 -0.55 8.24 8.61 3mybB1 VAL 54 HA 0.07 0.24 0.99 -0.75 4.13 4.67 3mybB1 VAL 54 HB 0.04 -0.09 0.11 -0.04 2.12 2.14 3mybB1 VAL 54 HG13 0.06 -0.01 -0.20 -0.04 0.97 0.78 3mybB1 VAL 54 HG23 0.03 0.00 -0.15 -0.04 0.95 0.80 3mybB1 LEU 55 H 0.13 0.78 0.25 -0.55 8.37 8.98 3mybB1 LEU 55 HA 0.12 0.22 1.00 -0.75 4.35 4.93 3mybB1 LEU 55 HB2 0.23 0.02 -0.00 -0.04 1.64 1.84 3mybB1 LEU 55 HB3 0.23 -0.04 0.14 -0.04 1.64 1.94 3mybB1 LEU 55 HG 0.24 -0.01 -0.08 -0.04 1.64 1.75 3mybB1 LEU 55 HD13 0.13 0.03 0.03 -0.04 0.93 1.09 3mybB1 LEU 55 HD23 0.23 -0.01 -0.06 -0.04 0.89 1.01 3mybB1 ALA 56 H 0.08 0.73 0.32 -0.55 8.40 8.99 3mybB1 ALA 56 HA 0.24 0.22 0.96 -0.75 4.34 5.01 3mybB1 ALA 56 HB3 0.05 -0.03 -0.01 -0.04 1.41 1.38 3mybB1 ALA 57 H 0.07 0.24 0.21 -0.55 8.40 8.38 3mybB1 ALA 57 HA -0.03 0.10 0.95 -0.75 4.34 4.61 3mybB1 ALA 57 HB3 -0.01 0.04 0.04 -0.04 1.41 1.43 3mybB1 SER 58 H -0.00 0.59 0.26 -0.55 8.46 8.76 3mybB1 SER 58 HA -0.03 0.00 0.63 -0.75 4.49 4.33 3mybB1 SER 58 HB2 -0.01 0.00 0.10 -0.04 3.95 4.00 3mybB1 SER 58 HB3 -0.02 0.00 0.15 -0.04 3.93 4.02 3mybB1 GLY 59 H 0.01 0.11 0.15 -0.55 8.43 8.16 3mybB1 GLY 59 HA2 0.05 0.04 0.33 -0.51 4.01 3.92 3mybB1 GLY 59 HA3 0.07 -0.01 0.42 -0.51 4.01 3.98 3mybB1 LYS 60 H 0.17 0.11 0.18 -0.55 8.42 8.33 3mybB1 LYS 60 HA 0.16 0.13 0.32 -0.75 4.32 4.17 3mybB1 ALA 61 H 0.23 0.11 -0.09 -0.55 8.40 8.11 3mybB1 ALA 61 HA -0.10 -0.05 0.75 -0.75 4.34 4.20 3mybB1 ALA 61 HB3 0.08 0.00 -0.07 -0.04 1.41 1.39 3mybB1 PHE 62 H -0.04 0.19 -0.16 -0.55 8.34 7.78 3mybB1 PHE 62 HA 0.06 0.13 0.70 -0.75 4.62 4.75 3mybB1 PHE 62 HB2 -0.16 -0.24 0.04 -0.04 3.15 2.75 3mybB1 PHE 62 HB3 -0.12 0.13 -0.06 -0.04 3.06 2.97 3mybB1 PHE 62 HD2 0.07 -0.03 0.02 -0.04 7.28 7.30 3mybB1 PHE 62 HE2 0.07 0.11 -0.07 -0.04 7.38 7.45 3mybB1 PHE 62 HZ 0.07 0.03 -0.10 -0.04 7.32 7.28 3mybB1 CYS 63 H 0.12 0.49 0.19 -0.55 8.50 8.75 3mybB1 CYS 63 HA -0.04 0.33 0.53 -0.75 4.58 4.65 3mybB1 CYS 63 HB2 -0.40 0.26 -0.15 -0.04 2.97 2.64 3mybB1 CYS 63 HB3 0.03 -0.11 0.03 -0.04 2.97 2.89 3mybB1 ALA 64 H 0.07 0.62 0.13 -0.55 8.40 8.67 3mybB1 ALA 64 HA 0.02 -0.01 0.58 -0.75 4.34 4.18 3mybB1 ALA 64 HB3 0.09 0.01 0.05 -0.04 1.41 1.52 3mybB1 GLY 65 H 0.01 0.14 -0.17 -0.55 8.43 7.86 3mybB1 GLY 65 HA2 -0.03 -0.09 0.27 -0.51 4.01 3.66 3mybB1 GLY 65 HA3 0.02 0.08 0.89 -0.51 4.01 4.49 3mybB1 HIS 66 H 0.09 0.02 0.19 -0.55 8.41 8.17 3mybB1 HIS 66 HA 0.07 0.14 0.42 -0.75 4.63 4.52 3mybB1 HIS 66 HB2 0.07 -0.02 0.09 -0.04 3.26 3.37 3mybB1 HIS 66 HB3 0.14 0.04 -0.08 -0.04 3.20 3.26 3mybB1 HIS 66 HD2 -0.03 -0.07 0.07 -0.04 6.97 6.89 3mybB1 HIS 66 HE1 0.19 0.10 -0.05 -0.04 7.75 7.95 3mybB1 ASP 67 H 0.22 0.23 -0.10 -0.55 8.40 8.20 3mybB1 ASP 67 HA 0.10 0.19 0.63 -0.75 4.63 4.80 3mybB1 ASP 67 HB2 0.09 0.02 -0.14 -0.04 2.71 2.64 3mybB1 ASP 67 HB3 0.12 -0.07 0.15 -0.04 2.70 2.86 3mybB1 LEU 68 H 0.09 0.30 0.12 -0.55 8.37 8.34 3mybB1 LEU 68 HA 0.10 0.06 0.18 -0.75 4.35 3.93 3mybB1 LEU 68 HB2 0.07 0.01 0.10 -0.04 1.64 1.78 3mybB1 LEU 68 HB3 0.06 0.09 0.01 -0.04 1.64 1.75 3mybB1 LEU 68 HG 0.08 0.09 0.00 -0.04 1.64 1.77 3mybB1 LEU 68 HD13 0.03 0.02 -0.01 -0.04 0.93 0.93 3mybB1 LEU 68 HD23 0.07 -0.03 -0.13 -0.04 0.89 0.77 3mybB1 LYS 69 H 0.07 0.07 -0.09 -0.55 8.42 7.92 3mybB1 LYS 69 HA 0.04 0.16 0.36 -0.75 4.32 4.13 3mybB1 LYS 69 HB2 0.04 0.06 0.08 -0.04 1.87 2.01 3mybB1 LYS 69 HB3 0.04 -0.11 0.07 -0.04 1.79 1.75 3mybB1 LYS 69 HG2 0.02 0.00 -0.25 -0.04 1.46 1.20 3mybB1 LYS 69 HG3 0.02 0.06 -0.01 -0.04 1.46 1.49 3mybB1 LYS 69 HD2 0.02 0.02 -0.00 -0.04 1.69 1.69 3mybB1 LYS 69 HD3 0.02 -0.04 -0.02 -0.04 1.68 1.59 3mybB1 LYS 69 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 3mybB1 LYS 69 HE3 0.01 0.04 -0.02 -0.04 2.99 2.98 3mybB1 GLU 70 H 0.07 0.01 -0.24 -0.55 8.60 7.89 3mybB1 GLU 70 HA 0.03 0.15 0.45 -0.75 4.29 4.17 3mybB1 GLU 70 HB2 0.06 -0.01 0.10 -0.04 2.09 2.20 3mybB1 GLU 70 HB3 0.11 0.02 0.11 -0.04 1.99 2.20 3mybB1 GLU 70 HG2 0.12 0.05 -0.15 -0.04 2.34 2.32 3mybB1 GLU 70 HG3 0.04 0.09 0.07 -0.04 2.34 2.50 3mybB1 MET 71 H 0.14 0.48 -0.12 -0.55 8.47 8.43 3mybB1 MET 71 HA 0.35 0.00 0.34 -0.75 4.52 4.45 3mybB1 MET 71 HB2 0.17 0.00 0.07 -0.04 2.15 2.35 3mybB1 MET 71 HB3 0.26 0.02 -0.15 -0.04 2.03 2.12 3mybB1 MET 71 HG2 0.31 -0.02 0.00 -0.04 2.63 2.88 3mybB1 MET 71 HG3 0.22 -0.05 -0.00 -0.04 2.56 2.69 3mybB1 MET 71 HE3 0.01 -0.01 -0.06 -0.04 2.10 2.00 3mybB1 ARG 72 H 0.10 0.49 -0.26 -0.55 8.46 8.24 3mybB1 ARG 72 HA 0.15 0.05 0.34 -0.75 4.34 4.12 3mybB1 ARG 72 HB2 0.07 -0.02 0.09 -0.04 1.90 1.99 3mybB1 ARG 72 HB3 0.05 0.07 0.07 -0.04 1.80 1.95 3mybB1 ARG 72 HG2 0.04 -0.03 0.00 -0.04 1.67 1.64 3mybB1 ARG 72 HG3 0.04 0.04 -0.00 -0.04 1.67 1.70 3mybB1 ARG 72 HD2 0.09 -0.01 0.09 -0.04 3.22 3.35 3mybB1 ARG 72 HD3 0.05 -0.03 0.01 -0.04 3.22 3.22 3mybB1 ALA 73 H 0.00 0.22 -0.54 -0.55 8.40 7.55 3mybB1 ALA 73 HA -0.02 0.03 0.12 -0.75 4.34 3.72 3mybB1 ALA 73 HB3 -0.05 0.01 0.09 -0.04 1.41 1.41 3mybB1 GLU 74 H -0.20 0.14 -0.23 -0.55 8.60 7.76 3mybB1 GLU 74 HA -0.11 0.23 0.84 -0.75 4.29 4.50 3mybB1 PRO 75 HA -0.25 0.01 0.52 -0.51 4.44 4.22 3mybB1 PRO 75 HB2 0.12 -0.04 -0.01 -0.04 2.28 2.31 3mybB1 PRO 75 HB3 0.29 0.02 0.06 -0.04 2.02 2.35 3mybB1 PRO 75 HG2 0.04 -0.01 0.08 -0.04 2.03 2.10 3mybB1 PRO 75 HG3 0.07 0.14 0.05 -0.04 2.03 2.26 3mybB1 PRO 75 HD2 -0.03 0.06 0.15 -0.04 3.68 3.82 3mybB1 PRO 75 HD3 -0.02 0.37 -0.23 -0.04 3.65 3.72 3mybB1 SER 76 H -0.47 0.28 0.32 -0.55 8.46 8.04 3mybB1 SER 76 HA -0.02 0.17 0.30 -0.75 4.49 4.19 3mybB1 SER 76 HB2 -0.04 -0.07 0.18 -0.04 3.95 3.98 3mybB1 SER 76 HB3 -0.08 0.28 0.11 -0.04 3.93 4.20 3mybB1 ARG 77 H 0.02 0.26 0.16 -0.55 8.46 8.35 3mybB1 ARG 77 HA 0.14 0.11 0.44 -0.75 4.34 4.28 3mybB1 GLU 78 H -0.01 0.13 -0.03 -0.55 8.60 8.15 3mybB1 GLU 78 HA -0.02 0.09 0.39 -0.75 4.29 3.99 3mybB1 GLU 78 HB2 -0.01 0.08 0.10 -0.04 2.09 2.21 3mybB1 GLU 78 HB3 -0.02 -0.03 0.12 -0.04 1.99 2.02 3mybB1 GLU 78 HG2 -0.01 0.00 -0.25 -0.04 2.34 2.05 3mybB1 GLU 78 HG3 -0.02 0.01 -0.07 -0.04 2.34 2.21 3mybB1 TYR 79 H -0.04 0.08 -0.31 -0.55 8.29 7.48 3mybB1 TYR 79 HA -0.17 0.07 0.39 -0.75 4.56 4.10 3mybB1 TYR 79 HB2 -0.23 0.04 0.10 -0.04 3.06 2.93 3mybB1 TYR 79 HB3 -0.50 0.04 0.19 -0.04 2.98 2.66 3mybB1 TYR 79 HD2 -0.67 0.01 -0.00 -0.04 7.15 6.44 3mybB1 TYR 79 HE2 -0.05 -0.04 0.01 -0.04 6.85 6.73 3mybB1 TYR 80 H -0.31 0.51 -0.02 -0.55 8.29 7.92 3mybB1 TYR 80 HA -0.87 0.00 0.49 -0.75 4.56 3.43 3mybB1 TYR 80 HB2 -0.17 0.10 0.18 -0.04 3.06 3.12 3mybB1 TYR 80 HB3 -0.64 -0.04 0.06 -0.04 2.98 2.32 3mybB1 TYR 80 HD2 -0.19 -0.06 -0.02 -0.04 7.15 6.85 3mybB1 TYR 80 HE2 0.11 -0.03 -0.01 -0.04 6.85 6.88 3mybB1 GLU 81 H -0.09 0.64 -0.05 -0.55 8.60 8.55 3mybB1 GLU 81 HA 0.00 0.00 0.43 -0.75 4.29 3.97 3mybB1 GLU 81 HB2 -0.03 0.00 0.15 -0.04 2.09 2.16 3mybB1 GLU 81 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.94 3mybB1 GLU 81 HG2 0.05 0.00 0.04 -0.04 2.34 2.39 3mybB1 GLU 81 HG3 0.04 0.02 0.05 -0.04 2.34 2.41 3mybB1 LYS 82 H -0.18 0.52 -0.17 -0.55 8.42 8.03 3mybB1 LYS 82 HA -0.07 0.07 0.46 -0.75 4.32 4.03 3mybB1 LYS 82 HB2 -0.18 0.09 0.20 -0.04 1.87 1.93 3mybB1 LYS 82 HB3 -0.09 -0.02 0.04 -0.04 1.79 1.67 3mybB1 LYS 82 HG2 -0.04 -0.01 0.02 -0.04 1.46 1.39 3mybB1 LYS 82 HG3 -0.06 0.12 0.09 -0.04 1.46 1.57 3mybB1 LYS 82 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.56 3mybB1 LYS 82 HD3 -0.03 0.00 -0.00 -0.04 1.68 1.61 3mybB1 LYS 82 HE2 -0.02 -0.05 -0.04 -0.04 2.99 2.83 3mybB1 LYS 82 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3mybB1 LEU 83 H -0.49 0.64 -0.01 -0.55 8.37 7.97 3mybB1 LEU 83 HA -0.17 0.01 0.42 -0.75 4.35 3.85 3mybB1 LEU 83 HB2 -0.84 0.01 0.13 -0.04 1.64 0.90 3mybB1 LEU 83 HB3 -0.78 0.09 0.24 -0.04 1.64 1.15 3mybB1 LEU 83 HG -0.04 -0.00 -0.26 -0.04 1.64 1.30 3mybB1 LEU 83 HD13 0.10 -0.01 0.03 -0.04 0.93 1.00 3mybB1 LEU 83 HD23 -0.16 -0.01 -0.00 -0.04 0.89 0.67 3mybB1 PHE 84 H -0.36 0.69 -0.01 -0.55 8.34 8.10 3mybB1 PHE 84 HA 0.07 -0.03 0.54 -0.75 4.62 4.44 3mybB1 PHE 84 HB2 -0.01 0.11 0.12 -0.04 3.15 3.33 3mybB1 PHE 84 HB3 0.02 -0.05 0.07 -0.04 3.06 3.05 3mybB1 PHE 84 HD2 -0.14 -0.02 -0.07 -0.04 7.28 7.01 3mybB1 PHE 84 HE2 -0.38 -0.03 -0.02 -0.04 7.38 6.92 3mybB1 PHE 84 HZ -0.29 0.01 -0.00 -0.04 7.32 7.00 3mybB1 ALA 85 H 0.05 0.51 -0.20 -0.55 8.40 8.22 3mybB1 ALA 85 HA 0.07 0.03 0.59 -0.75 4.34 4.27 3mybB1 ALA 85 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 3mybB1 ARG 86 H 0.02 0.56 -0.11 -0.55 8.46 8.37 3mybB1 ARG 86 HA 0.03 0.06 0.51 -0.75 4.34 4.19 3mybB1 ARG 86 HB2 0.03 0.07 0.19 -0.04 1.90 2.15 3mybB1 ARG 86 HB3 0.03 -0.06 0.01 -0.04 1.80 1.74 3mybB1 ARG 86 HG2 0.01 -0.00 0.02 -0.04 1.67 1.66 3mybB1 ARG 86 HG3 -0.02 0.23 0.08 -0.04 1.67 1.92 3mybB1 ARG 86 HD2 -0.01 -0.08 -0.00 -0.04 3.22 3.09 3mybB1 ARG 86 HD3 0.01 -0.01 -0.02 -0.04 3.22 3.16 3mybB1 CYS 87 H 0.14 0.50 -0.08 -0.55 8.50 8.51 3mybB1 CYS 87 HA 0.05 0.01 0.50 -0.75 4.58 4.39 3mybB1 CYS 87 HB2 0.26 -0.01 0.15 -0.04 2.97 3.33 3mybB1 CYS 87 HB3 0.21 0.13 0.19 -0.04 2.97 3.46 3mybB1 THR 88 H 0.08 0.60 -0.08 -0.55 8.28 8.33 3mybB1 THR 88 HA 0.01 -0.02 0.37 -0.75 4.39 4.00 3mybB1 THR 88 HB 0.04 0.11 0.21 -0.04 4.32 4.64 3mybB1 THR 88 HG23 0.01 0.00 -0.09 -0.04 1.22 1.10 3mybB1 ASP 89 H 0.02 0.51 -0.27 -0.55 8.40 8.12 3mybB1 ASP 89 HA -0.00 0.02 0.33 -0.75 4.63 4.22 3mybB1 ASP 89 HB2 0.02 0.08 0.14 -0.04 2.71 2.91 3mybB1 ASP 89 HB3 0.01 -0.02 -0.01 -0.04 2.70 2.64 3mybB1 VAL 90 H 0.01 0.44 -0.16 -0.55 8.24 7.98 3mybB1 VAL 90 HA -0.01 0.05 0.50 -0.75 4.13 3.92 3mybB1 VAL 90 HB 0.01 0.09 0.18 -0.04 2.12 2.35 3mybB1 VAL 90 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.78 3mybB1 VAL 90 HG23 0.05 0.01 0.04 -0.04 0.95 1.01 3mybB1 MET 91 H -0.03 0.51 -0.08 -0.55 8.47 8.31 3mybB1 MET 91 HA -0.11 0.01 0.30 -0.75 4.52 3.97 3mybB1 MET 91 HB2 -0.04 0.09 0.14 -0.04 2.15 2.30 3mybB1 MET 91 HB3 -0.05 0.03 -0.03 -0.04 2.03 1.94 3mybB1 MET 91 HG2 -0.02 0.17 -0.00 -0.04 2.63 2.73 3mybB1 MET 91 HG3 -0.02 -0.11 -0.11 -0.04 2.56 2.27 3mybB1 MET 91 HE3 -0.02 -0.02 -0.07 -0.04 2.10 1.94 3mybB1 LEU 92 H -0.06 0.65 -0.09 -0.55 8.37 8.32 3mybB1 LEU 92 HA -0.11 0.07 0.52 -0.75 4.35 4.08 3mybB1 LEU 92 HB2 -0.04 0.05 0.06 -0.04 1.64 1.67 3mybB1 LEU 92 HB3 -0.05 -0.01 0.01 -0.04 1.64 1.54 3mybB1 LEU 92 HG -0.04 0.03 0.03 -0.04 1.64 1.62 3mybB1 LEU 92 HD13 -0.02 -0.03 -0.06 -0.04 0.93 0.78 3mybB1 LEU 92 HD23 -0.06 0.01 -0.03 -0.04 0.89 0.76 3mybB1 ALA 93 H -0.10 0.38 -0.33 -0.55 8.40 7.81 3mybB1 ALA 93 HA -0.06 0.03 0.41 -0.75 4.34 3.97 3mybB1 ALA 93 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 3mybB1 ILE 94 H -0.33 0.42 -0.22 -0.55 8.25 7.57 3mybB1 ILE 94 HA -0.57 -0.01 0.49 -0.75 4.18 3.33 3mybB1 ILE 94 HB -0.26 0.23 0.14 -0.04 1.89 1.96 3mybB1 ILE 94 HG12 -1.19 -0.06 -0.01 -0.04 1.49 0.18 3mybB1 ILE 94 HG13 -0.82 0.10 0.02 -0.04 1.21 0.47 3mybB1 ILE 94 HG23 -0.16 0.01 -0.21 -0.04 0.93 0.53 3mybB1 ILE 94 HD13 -0.15 -0.04 -0.08 -0.04 0.88 0.57 3mybB1 GLN 95 H -0.21 0.31 -0.11 -0.55 8.47 7.92 3mybB1 GLN 95 HA -0.30 0.08 0.43 -0.75 4.36 3.82 3mybB1 GLN 95 HB2 -0.29 0.03 0.14 -0.04 2.15 1.99 3mybB1 GLN 95 HB3 -0.23 -0.02 0.11 -0.04 2.02 1.83 3mybB1 GLN 95 HG2 -0.55 -0.03 -0.08 -0.04 2.40 1.70 3mybB1 GLN 95 HG3 -1.38 0.03 0.12 -0.04 2.39 1.12 3mybB1 GLN 95 HE21 -0.12 -0.04 0.01 -0.04 6.97 6.77 3mybB1 GLN 95 HE22 -0.43 0.15 0.04 -0.04 7.69 7.41 3mybB1 ARG 96 H -0.12 0.32 -0.39 -0.55 8.46 7.71 3mybB1 ARG 96 HA -0.03 0.11 0.67 -0.75 4.34 4.34 3mybB1 ARG 96 HB2 -0.04 0.03 0.05 -0.04 1.90 1.90 3mybB1 ARG 96 HB3 -0.01 -0.09 0.07 -0.04 1.80 1.72 3mybB1 ARG 96 HG2 -0.02 -0.05 -0.04 -0.04 1.67 1.52 3mybB1 ARG 96 HG3 -0.08 -0.01 -0.13 -0.04 1.67 1.41 3mybB1 ARG 96 HD2 -0.04 0.03 -0.16 -0.04 3.22 3.01 3mybB1 ARG 96 HD3 -0.02 -0.08 -0.06 -0.04 3.22 3.03 3mybB1 LEU 97 H -0.05 0.30 -0.30 -0.55 8.37 7.77 3mybB1 LEU 97 HA 0.04 0.00 0.43 -0.75 4.35 4.07 3mybB1 LEU 97 HB2 0.05 0.07 0.18 -0.04 1.64 1.90 3mybB1 LEU 97 HB3 0.05 0.13 0.13 -0.04 1.64 1.91 3mybB1 LEU 97 HG 0.09 -0.01 -0.15 -0.04 1.64 1.53 3mybB1 LEU 97 HD13 0.18 -0.04 -0.09 -0.04 0.93 0.93 3mybB1 LEU 97 HD23 0.22 -0.01 -0.14 -0.04 0.89 0.93 3mybB1 PRO 98 HA 0.04 0.13 0.51 -0.51 4.44 4.60 3mybB1 PRO 98 HB2 0.02 0.02 0.11 -0.04 2.28 2.40 3mybB1 PRO 98 HB3 0.02 -0.07 0.15 -0.04 2.02 2.08 3mybB1 PRO 98 HG2 0.03 0.11 0.09 -0.04 2.03 2.21 3mybB1 PRO 98 HG3 0.03 -0.00 0.10 -0.04 2.03 2.11 3mybB1 PRO 98 HD2 0.05 0.05 0.13 -0.04 3.68 3.87 3mybB1 PRO 98 HD3 0.04 0.15 0.27 -0.04 3.65 4.07 3mybB1 ALA 99 H 0.05 0.22 -0.76 -0.55 8.40 7.36 3mybB1 ALA 99 HA 0.02 0.14 0.23 -0.75 4.34 3.98 3mybB1 ALA 99 HB3 0.04 0.04 -0.32 -0.04 1.41 1.13 3mybB1 PRO 100 HA 0.04 0.10 0.57 -0.51 4.44 4.64 3mybB1 PRO 100 HB2 0.01 -0.08 -0.02 -0.04 2.28 2.16 3mybB1 PRO 100 HB3 0.00 0.01 0.04 -0.04 2.02 2.04 3mybB1 PRO 100 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 3mybB1 PRO 100 HG3 -0.01 0.06 0.03 -0.04 2.03 2.06 3mybB1 PRO 100 HD2 0.01 0.32 0.25 -0.04 3.68 4.22 3mybB1 PRO 100 HD3 0.00 0.15 0.07 -0.04 3.65 3.84 3mybB1 VAL 101 H 0.05 0.18 0.26 -0.55 8.24 8.17 3mybB1 VAL 101 HA 0.09 0.24 0.94 -0.75 4.13 4.65 3mybB1 VAL 101 HB 0.03 -0.05 0.22 -0.04 2.12 2.27 3mybB1 VAL 101 HG13 0.15 -0.03 -0.11 -0.04 0.97 0.93 3mybB1 VAL 101 HG23 0.10 0.06 -0.05 -0.04 0.95 1.02 3mybB1 ILE 102 H 0.07 0.68 0.37 -0.55 8.25 8.82 3mybB1 ILE 102 HA 0.04 0.27 0.85 -0.75 4.18 4.59 3mybB1 ILE 102 HB 0.05 -0.07 0.10 -0.04 1.89 1.92 3mybB1 ILE 102 HG12 0.02 0.02 -0.20 -0.04 1.49 1.29 3mybB1 ILE 102 HG13 0.03 0.01 -0.28 -0.04 1.21 0.93 3mybB1 ILE 102 HG23 0.02 -0.02 -0.29 -0.04 0.93 0.61 3mybB1 ILE 102 HD13 0.02 -0.01 -0.16 -0.04 0.88 0.69 3mybB1 ALA 103 H 0.03 0.71 0.42 -0.55 8.40 9.01 3mybB1 ALA 103 HA 0.14 0.13 0.79 -0.75 4.34 4.65 3mybB1 ALA 103 HB3 -0.05 0.01 0.13 -0.04 1.41 1.46 3mybB1 ARG 104 H 0.19 0.79 0.30 -0.55 8.46 9.18 3mybB1 ARG 104 HA 0.05 0.15 0.87 -0.75 4.34 4.65 3mybB1 ARG 104 HB2 0.08 0.00 -0.03 -0.04 1.90 1.92 3mybB1 ARG 104 HB3 0.16 0.01 0.20 -0.04 1.80 2.14 3mybB1 ARG 104 HG2 0.12 -0.04 -0.14 -0.04 1.67 1.57 3mybB1 ARG 104 HG3 0.06 0.00 -0.06 -0.04 1.67 1.63 3mybB1 ARG 104 HD2 0.05 0.02 -0.07 -0.04 3.22 3.18 3mybB1 ARG 104 HD3 0.06 -0.06 0.02 -0.04 3.22 3.19 3mybB1 VAL 105 H -0.02 0.76 0.21 -0.55 8.24 8.63 3mybB1 VAL 105 HA -0.19 0.12 0.84 -0.75 4.13 4.16 3mybB1 VAL 105 HB -0.01 -0.05 0.14 -0.04 2.12 2.16 3mybB1 VAL 105 HG13 -0.38 -0.02 -0.08 -0.04 0.97 0.44 3mybB1 VAL 105 HG23 -0.50 0.05 -0.19 -0.04 0.95 0.27 3mybB1 HIS 106 H 0.17 0.25 0.12 -0.55 8.41 8.41 3mybB1 HIS 106 HA 0.01 0.03 0.76 -0.75 4.63 4.67 3mybB1 HIS 106 HB2 0.03 -0.04 0.10 -0.04 3.26 3.31 3mybB1 HIS 106 HB3 0.05 -0.00 -0.08 -0.04 3.20 3.13 3mybB1 HIS 106 HD2 0.04 -0.07 -0.18 -0.04 6.97 6.71 3mybB1 HIS 106 HE1 0.11 0.07 -0.27 -0.04 7.75 7.61 3mybB1 GLY 107 H -0.34 0.16 -0.02 -0.55 8.43 7.69 3mybB1 GLY 107 HA2 -0.22 0.13 0.51 -0.51 4.01 3.92 3mybB1 GLY 107 HA3 -0.35 0.31 0.44 -0.51 4.01 3.90 3mybB1 ILE 108 H -0.19 0.21 0.22 -0.55 8.25 7.94 3mybB1 ILE 108 HA -0.27 0.15 0.47 -0.75 4.18 3.77 3mybB1 ILE 108 HB 0.03 0.03 -0.05 -0.04 1.89 1.86 3mybB1 ILE 108 HG12 -0.19 0.07 -0.01 -0.04 1.49 1.32 3mybB1 ILE 108 HG13 -0.14 -0.13 0.12 -0.04 1.21 1.02 3mybB1 ILE 108 HG23 -0.28 0.02 0.05 -0.04 0.93 0.67 3mybB1 ILE 108 HD13 -0.06 -0.00 -0.27 -0.04 0.88 0.51 3mybB1 ALA 109 H -0.23 0.68 0.35 -0.55 8.40 8.66 3mybB1 ALA 109 HA 0.12 0.20 0.85 -0.75 4.34 4.75 3mybB1 ALA 109 HB3 -0.07 0.04 -0.06 -0.04 1.41 1.27 3mybB1 THR 110 H 0.05 0.65 0.25 -0.55 8.28 8.68 3mybB1 THR 110 HA -0.00 0.41 1.19 -0.75 4.39 5.23 3mybB1 THR 110 HB -0.08 -0.09 0.02 -0.04 4.32 4.14 3mybB1 THR 110 HG23 0.03 -0.00 -0.18 -0.04 1.22 1.03 3mybB1 ALA 111 H -0.05 0.60 0.46 -0.55 8.40 8.86 3mybB1 ALA 111 HA -0.06 -0.00 0.47 -0.75 4.34 3.99 3mybB1 ALA 111 HB3 -0.03 0.07 0.09 -0.04 1.41 1.50 3mybB1 ALA 112 H -0.01 0.09 0.31 -0.55 8.40 8.24 3mybB1 ALA 112 HA -0.03 0.10 0.40 -0.75 4.34 4.05 3mybB1 ALA 112 HB3 -0.13 -0.00 0.12 -0.04 1.41 1.35 3mybB1 GLY 113 H 0.02 0.49 -0.36 -0.55 8.43 8.04 3mybB1 GLY 113 HA2 0.10 0.11 0.50 -0.51 4.01 4.21 3mybB1 GLY 113 HA3 0.11 0.23 0.19 -0.51 4.01 4.02 3mybB1 CYS 114 H 0.06 0.08 -0.72 -0.55 8.50 7.38 3mybB1 CYS 114 HA 0.17 0.10 0.48 -0.75 4.58 4.57 3mybB1 CYS 114 HB2 0.09 0.11 -0.05 -0.04 2.97 3.08 3mybB1 CYS 114 HB3 0.04 0.02 -0.00 -0.04 2.97 2.98 3mybB1 GLN 115 H 0.03 0.34 -0.22 -0.55 8.47 8.07 3mybB1 GLN 115 HA 0.01 0.09 0.36 -0.75 4.36 4.06 3mybB1 GLN 115 HB2 -0.01 -0.15 0.06 -0.04 2.15 2.00 3mybB1 GLN 115 HB3 -0.00 0.13 0.11 -0.04 2.02 2.21 3mybB1 GLN 115 HG2 -0.01 0.10 -0.21 -0.04 2.40 2.24 3mybB1 GLN 115 HG3 -0.01 0.03 -0.01 -0.04 2.39 2.36 3mybB1 GLN 115 HE21 -0.01 -0.08 -0.15 -0.04 6.97 6.69 3mybB1 GLN 115 HE22 -0.02 0.12 -0.12 -0.04 7.69 7.63 3mybB1 LEU 116 H 0.08 0.31 -0.36 -0.55 8.37 7.85 3mybB1 LEU 116 HA 0.05 0.04 0.32 -0.75 4.35 4.00 3mybB1 LEU 116 HB2 0.24 0.13 0.14 -0.04 1.64 2.12 3mybB1 LEU 116 HB3 0.28 0.02 -0.12 -0.04 1.64 1.78 3mybB1 LEU 116 HG 0.04 0.00 0.02 -0.04 1.64 1.66 3mybB1 LEU 116 HD13 0.03 -0.03 -0.03 -0.04 0.93 0.86 3mybB1 LEU 116 HD23 0.05 0.00 -0.05 -0.04 0.89 0.85 3mybB1 VAL 117 H 0.14 0.26 -0.27 -0.55 8.24 7.82 3mybB1 VAL 117 HA 0.02 -0.01 0.41 -0.75 4.13 3.79 3mybB1 VAL 117 HB 0.09 0.09 0.11 -0.04 2.12 2.37 3mybB1 VAL 117 HG13 -0.02 0.02 -0.11 -0.04 0.97 0.81 3mybB1 VAL 117 HG23 -0.08 0.00 0.01 -0.04 0.95 0.84 3mybB1 ALA 118 H 0.03 0.35 -0.22 -0.55 8.40 8.02 3mybB1 ALA 118 HA -0.01 0.15 0.25 -0.75 4.34 3.98 3mybB1 ALA 118 HB3 0.00 -0.02 -0.14 -0.04 1.41 1.21 3mybB1 MET 119 H 0.01 0.25 -0.39 -0.55 8.47 7.79 3mybB1 MET 119 HA -0.03 0.08 0.48 -0.75 4.52 4.30 3mybB1 MET 119 HB2 -0.03 -0.02 0.09 -0.04 2.15 2.15 3mybB1 MET 119 HB3 -0.08 0.01 0.04 -0.04 2.03 1.96 3mybB1 MET 119 HG2 -0.02 0.06 -0.04 -0.04 2.63 2.60 3mybB1 MET 119 HG3 -0.04 -0.19 -0.06 -0.04 2.56 2.22 3mybB1 MET 119 HE3 -0.11 -0.02 -0.11 -0.04 2.10 1.82 3mybB1 CYS 120 H 0.02 0.31 -0.11 -0.55 8.50 8.16 3mybB1 CYS 120 HA -0.00 -0.06 0.48 -0.75 4.58 4.24 3mybB1 CYS 120 HB2 0.03 0.12 0.16 -0.04 2.97 3.25 3mybB1 CYS 120 HB3 0.04 0.08 0.11 -0.04 2.97 3.15 3mybB1 ASP 121 H 0.04 0.13 0.35 -0.55 8.40 8.37 3mybB1 ASP 121 HA 0.15 0.15 0.44 -0.75 4.63 4.61 3mybB1 ASP 121 HB2 0.03 -0.11 0.14 -0.04 2.71 2.73 3mybB1 ASP 121 HB3 0.04 -0.02 0.08 -0.04 2.70 2.75 3mybB1 LEU 122 H 0.02 0.36 0.13 -0.55 8.37 8.34 3mybB1 LEU 122 HA -0.01 0.18 0.65 -0.75 4.35 4.42 3mybB1 LEU 122 HB2 0.01 -0.08 -0.06 -0.04 1.64 1.46 3mybB1 LEU 122 HB3 -0.01 -0.09 -0.00 -0.04 1.64 1.50 3mybB1 LEU 122 HG -0.02 0.03 -0.50 -0.04 1.64 1.11 3mybB1 LEU 122 HD13 -0.02 -0.02 -0.12 -0.04 0.93 0.73 3mybB1 LEU 122 HD23 -0.04 0.02 0.03 -0.04 0.89 0.85 3mybB1 ALA 123 H -0.02 0.19 0.20 -0.55 8.40 8.22 3mybB1 ALA 123 HA -0.01 0.18 0.84 -0.75 4.34 4.60 3mybB1 ALA 123 HB3 -0.05 0.04 0.01 -0.04 1.41 1.37 3mybB1 VAL 124 H -0.00 0.71 0.34 -0.55 8.24 8.74 3mybB1 VAL 124 HA -0.00 0.16 0.97 -0.75 4.13 4.50 3mybB1 VAL 124 HB 0.02 -0.03 0.10 -0.04 2.12 2.17 3mybB1 VAL 124 HG13 0.02 -0.02 -0.23 -0.04 0.97 0.70 3mybB1 VAL 124 HG23 0.01 0.01 -0.20 -0.04 0.95 0.72 3mybB1 ALA 125 H 0.02 0.67 0.34 -0.55 8.40 8.88 3mybB1 ALA 125 HA 0.05 0.27 1.04 -0.75 4.34 4.94 3mybB1 ALA 125 HB3 0.16 0.00 0.00 -0.04 1.41 1.54 3mybB1 THR 126 H 0.04 0.50 0.34 -0.55 8.28 8.61 3mybB1 THR 126 HA 0.03 0.36 0.84 -0.75 4.39 4.87 3mybB1 THR 126 HB 0.02 -0.13 0.16 -0.04 4.32 4.34 3mybB1 THR 126 HG23 0.06 0.05 -0.01 -0.04 1.22 1.28 3mybB1 ARG 127 H 0.01 0.31 0.23 -0.55 8.46 8.45 3mybB1 ARG 127 HA 0.02 0.03 0.17 -0.75 4.34 3.81 3mybB1 ARG 127 HB2 0.01 0.03 -0.10 -0.04 1.90 1.79 3mybB1 ARG 127 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 3mybB1 ARG 127 HG2 -0.00 0.03 -0.06 -0.04 1.67 1.59 3mybB1 ARG 127 HG3 0.01 -0.08 0.11 -0.04 1.67 1.67 3mybB1 ARG 127 HD2 0.00 -0.00 -0.04 -0.04 3.22 3.14 3mybB1 ARG 127 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 3mybB1 ASP 128 H -0.01 -0.01 -0.27 -0.55 8.40 7.56 3mybB1 ASP 128 HA -0.04 0.19 0.79 -0.75 4.63 4.81 3mybB1 ASP 128 HB2 -0.06 0.02 0.07 -0.04 2.71 2.70 3mybB1 ASP 128 HB3 -0.03 -0.02 0.02 -0.04 2.70 2.63 3mybB1 ALA 129 H -0.04 0.18 -0.30 -0.55 8.40 7.69 3mybB1 ALA 129 HA -0.22 -0.07 0.27 -0.75 4.34 3.56 3mybB1 ALA 129 HB3 -0.16 0.03 -0.05 -0.04 1.41 1.18 3mybB1 ARG 130 H -0.40 0.11 -0.01 -0.55 8.46 7.61 3mybB1 ARG 130 HA -0.06 0.27 0.82 -0.75 4.34 4.61 3mybB1 ARG 130 HB2 -0.69 -0.10 -0.03 -0.04 1.90 1.05 3mybB1 ARG 130 HB3 -0.29 -0.03 -0.06 -0.04 1.80 1.38 3mybB1 ARG 130 HG2 -0.16 -0.02 -0.15 -0.04 1.67 1.30 3mybB1 ARG 130 HG3 -0.26 0.21 -0.43 -0.04 1.67 1.15 3mybB1 ARG 130 HD2 -0.67 -0.05 -0.10 -0.04 3.22 2.36 3mybB1 ARG 130 HD3 -0.28 0.01 -0.08 -0.04 3.22 2.83 3mybB1 PHE 131 H 0.30 0.57 0.29 -0.55 8.34 8.95 3mybB1 PHE 131 HA 0.10 0.29 0.97 -0.75 4.62 5.23 3mybB1 PHE 131 HB2 0.03 -0.02 0.07 -0.04 3.15 3.19 3mybB1 PHE 131 HB3 0.01 0.03 -0.02 -0.04 3.06 3.04 3mybB1 PHE 131 HD2 -0.02 0.07 -0.17 -0.04 7.28 7.12 3mybB1 PHE 131 HE2 -0.10 0.02 -0.20 -0.04 7.38 7.06 3mybB1 PHE 131 HZ -0.10 -0.01 -0.15 -0.04 7.32 7.01 3mybB1 ALA 132 H 0.09 0.58 0.44 -0.55 8.40 8.96 3mybB1 ALA 132 HA -0.02 0.23 0.46 -0.75 4.34 4.25 3mybB1 ALA 132 HB3 -0.43 0.01 -0.19 -0.04 1.41 0.76 3mybB1 VAL 133 H -0.11 0.37 -0.05 -0.55 8.24 7.90 3mybB1 VAL 133 HA -0.10 -0.09 0.97 -0.75 4.13 4.15 3mybB1 VAL 133 HB -0.20 -0.05 0.17 -0.04 2.12 1.99 3mybB1 VAL 133 HG13 -0.06 0.02 -0.12 -0.04 0.97 0.77 3mybB1 VAL 133 HG23 -0.15 0.07 -0.14 -0.04 0.95 0.70 3mybB1 SER 134 H -0.14 0.10 -0.05 -0.55 8.46 7.83 3mybB1 SER 134 HA -0.18 0.22 0.57 -0.75 4.49 4.35 3mybB1 SER 134 HB2 -0.19 0.04 0.17 -0.04 3.95 3.93 3mybB1 SER 134 HB3 -0.31 0.25 0.02 -0.04 3.93 3.85 3mybB1 GLY 135 H -0.14 0.04 -0.19 -0.55 8.43 7.59 3mybB1 GLY 135 HA2 -0.07 0.04 0.45 -0.51 4.01 3.92 3mybB1 GLY 135 HA3 -0.10 0.16 0.33 -0.51 4.01 3.89 3mybB1 ILE 136 H -0.16 0.16 -0.28 -0.55 8.25 7.42 3mybB1 ILE 136 HA -0.03 -0.06 0.03 -0.75 4.18 3.37 3mybB1 ILE 136 HB -0.16 -0.02 0.06 -0.04 1.89 1.74 3mybB1 ILE 136 HG12 -0.00 0.16 0.01 -0.04 1.49 1.61 3mybB1 ILE 136 HG13 -0.01 0.03 -0.08 -0.04 1.21 1.11 3mybB1 ILE 136 HG23 -0.12 0.02 -0.28 -0.04 0.93 0.50 3mybB1 ILE 136 HD13 0.11 -0.04 -0.06 -0.04 0.88 0.84 3mybB1 ASN 137 H -0.09 0.31 -0.37 -0.55 8.53 7.83 3mybB1 ASN 137 HA -0.04 0.12 0.49 -0.75 4.76 4.58 3mybB1 ASN 137 HB2 -0.08 0.09 0.08 -0.04 2.88 2.94 3mybB1 ASN 137 HB3 -0.05 -0.02 0.11 -0.04 2.79 2.79 3mybB1 ASN 137 HD21 -0.15 0.08 0.02 -0.04 7.03 6.93 3mybB1 ASN 137 HD22 -0.14 -0.05 0.05 -0.04 7.74 7.56 3mybB1 VAL 138 H -0.04 0.44 -0.33 -0.55 8.24 7.76 3mybB1 VAL 138 HA -0.01 0.22 0.80 -0.75 4.13 4.38 3mybB1 VAL 138 HB -0.00 -0.02 0.17 -0.04 2.12 2.22 3mybB1 VAL 138 HG13 -0.01 -0.01 -0.12 -0.04 0.97 0.79 3mybB1 VAL 138 HG23 -0.02 -0.02 0.03 -0.04 0.95 0.90 3mybB1 GLY 139 H -0.02 0.41 -0.30 -0.55 8.43 7.97 3mybB1 GLY 139 HA2 0.00 0.07 0.29 -0.51 4.01 3.86 3mybB1 GLY 139 HA3 -0.00 0.09 0.42 -0.51 4.01 4.01 3mybB1 LEU 140 H -0.02 0.46 -0.30 -0.55 8.37 7.97 3mybB1 LEU 140 HA 0.00 0.15 0.74 -0.75 4.35 4.49 3mybB1 LEU 140 HB2 -0.03 0.10 -0.14 -0.04 1.64 1.52 3mybB1 LEU 140 HB3 -0.04 -0.07 0.04 -0.04 1.64 1.53 3mybB1 LEU 140 HG -0.07 0.04 -0.20 -0.04 1.64 1.36 3mybB1 LEU 140 HD13 -0.04 0.01 0.00 -0.04 0.93 0.87 3mybB1 LEU 140 HD23 -0.08 -0.03 -0.03 -0.04 0.89 0.70 3mybB1 PHE 141 H 0.14 0.24 -0.03 -0.55 8.34 8.13 3mybB1 PHE 141 HA -0.09 0.02 0.37 -0.75 4.62 4.18 3mybB1 PHE 141 HB2 -0.07 0.09 0.06 -0.04 3.15 3.19 3mybB1 PHE 141 HB3 -0.07 -0.02 0.04 -0.04 3.06 2.96 3mybB1 PHE 141 HD2 -0.10 -0.05 -0.27 -0.04 7.28 6.82 3mybB1 PHE 141 HE2 -0.21 0.02 -0.18 -0.04 7.38 6.98 3mybB1 PHE 141 HZ -0.27 0.03 -0.09 -0.04 7.32 6.95 3mybB1 CYS 142 H -0.60 0.22 0.13 -0.55 8.50 7.69 3mybB1 CYS 142 HA -0.14 0.06 0.45 -0.75 4.58 4.19 3mybB1 CYS 142 HB2 -0.38 0.17 0.21 -0.04 2.97 2.93 3mybB1 CYS 142 HB3 -0.19 -0.03 0.17 -0.04 2.97 2.88 3mybB1 SER 143 H 0.04 0.56 0.13 -0.55 8.46 8.63 3mybB1 SER 143 HA 0.23 0.10 0.28 -0.75 4.49 4.34 3mybB1 SER 143 HB2 0.00 -0.03 0.12 -0.04 3.95 4.00 3mybB1 SER 143 HB3 0.04 0.06 -0.03 -0.04 3.93 3.95 3mybB1 THR 144 H -0.11 0.06 -0.01 -0.55 8.28 7.67 3mybB1 THR 144 HA -0.02 0.19 0.48 -0.75 4.39 4.27 3mybB1 THR 144 HB -0.03 0.07 0.03 -0.04 4.32 4.35 3mybB1 THR 144 HG23 -0.06 0.02 0.00 -0.04 1.22 1.14 3mybB1 PRO 145 HA -0.03 0.12 0.46 -0.51 4.44 4.48 3mybB1 PRO 145 HB2 -0.09 0.06 -0.02 -0.04 2.28 2.19 3mybB1 PRO 145 HB3 -0.04 0.10 -0.03 -0.04 2.02 2.01 3mybB1 PRO 145 HG2 -0.08 -0.13 -0.09 -0.04 2.03 1.70 3mybB1 PRO 145 HG3 -0.04 0.03 -0.20 -0.04 2.03 1.77 3mybB1 PRO 145 HD2 -0.10 -0.06 -0.28 -0.04 3.68 3.19 3mybB1 PRO 145 HD3 -0.10 0.07 0.03 -0.04 3.65 3.61 3mybB1 GLY 146 H -0.05 0.43 -0.46 -0.55 8.43 7.81 3mybB1 GLY 146 HA2 -0.04 -0.03 0.33 -0.51 4.01 3.75 3mybB1 GLY 146 HA3 -0.01 0.10 0.23 -0.51 4.01 3.82 3mybB1 VAL 147 H -0.00 0.32 -0.27 -0.55 8.24 7.74 3mybB1 VAL 147 HA 0.01 0.04 0.49 -0.75 4.13 3.93 3mybB1 VAL 147 HB -0.00 0.12 0.14 -0.04 2.12 2.33 3mybB1 VAL 147 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 3mybB1 VAL 147 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 3mybB1 ALA 148 H -0.01 0.20 -0.20 -0.55 8.40 7.84 3mybB1 ALA 148 HA 0.00 0.18 0.38 -0.75 4.34 4.15 3mybB1 ALA 148 HB3 -0.01 0.00 -0.01 -0.04 1.41 1.35 3mybB1 LEU 149 H -0.01 0.51 -0.01 -0.55 8.37 8.31 3mybB1 LEU 149 HA -0.01 0.08 0.30 -0.75 4.35 3.97 3mybB1 LEU 149 HB2 -0.02 -0.04 -0.02 -0.04 1.64 1.52 3mybB1 LEU 149 HB3 -0.02 -0.01 0.05 -0.04 1.64 1.62 3mybB1 LEU 149 HG -0.01 0.02 -0.24 -0.04 1.64 1.37 3mybB1 LEU 149 HD13 -0.02 -0.00 -0.09 -0.04 0.93 0.77 3mybB1 LEU 149 HD23 -0.04 -0.03 -0.08 -0.04 0.89 0.69 3mybB1 SER 150 H 0.01 0.56 -0.30 -0.55 8.46 8.18 3mybB1 SER 150 HA 0.02 0.04 0.42 -0.75 4.49 4.21 3mybB1 SER 150 HB2 0.03 -0.09 0.12 -0.04 3.95 3.98 3mybB1 SER 150 HB3 0.03 -0.12 0.09 -0.04 3.93 3.89 3mybB1 ARG 151 H 0.01 0.35 -0.68 -0.55 8.46 7.59 3mybB1 ARG 151 HA 0.01 0.10 0.81 -0.75 4.34 4.51 3mybB1 ARG 151 HB2 0.02 0.11 0.09 -0.04 1.90 2.08 3mybB1 ARG 151 HB3 0.04 -0.00 0.16 -0.04 1.80 1.95 3mybB1 ARG 151 HG2 0.01 -0.03 0.02 -0.04 1.67 1.63 3mybB1 ARG 151 HG3 0.01 -0.07 -0.18 -0.04 1.67 1.39 3mybB1 ARG 151 HD2 0.01 0.08 -0.04 -0.04 3.22 3.23 3mybB1 ARG 151 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 3mybB1 ASN 152 H 0.01 0.27 -0.14 -0.55 8.53 8.12 3mybB1 ASN 152 HA 0.01 0.23 0.80 -0.75 4.76 5.04 3mybB1 ASN 152 HB2 -0.01 -0.08 0.05 -0.04 2.88 2.80 3mybB1 ASN 152 HB3 -0.03 -0.12 -0.26 -0.04 2.79 2.34 3mybB1 ASN 152 HD21 0.06 0.11 0.03 -0.04 7.03 7.19 3mybB1 ASN 152 HD22 0.04 0.25 -0.04 -0.04 7.74 7.95 3mybB1 VAL 153 H -0.00 0.34 0.17 -0.55 8.24 8.20 3mybB1 VAL 153 HA -0.01 0.42 0.88 -0.75 4.13 4.67 3mybB1 VAL 153 HB -0.01 -0.15 0.08 -0.04 2.12 1.99 3mybB1 VAL 153 HG13 -0.04 0.01 -0.39 -0.04 0.97 0.51 3mybB1 VAL 153 HG23 -0.00 0.05 -0.19 -0.04 0.95 0.77 3mybB1 GLY 154 H 0.00 0.14 0.16 -0.55 8.43 8.19 3mybB1 GLY 154 HA2 0.01 0.18 0.48 -0.51 4.01 4.17 3mybB1 GLY 154 HA3 0.01 -0.03 0.38 -0.51 4.01 3.85 3mybB1 ARG 155 H 0.02 0.19 0.20 -0.55 8.46 8.31 3mybB1 ARG 155 HA 0.05 0.18 0.35 -0.75 4.34 4.17 3mybB1 ARG 155 HB2 0.01 -0.06 0.17 -0.04 1.90 1.98 3mybB1 ARG 155 HB3 0.03 0.00 0.02 -0.04 1.80 1.82 3mybB1 ARG 155 HG2 0.03 0.10 0.09 -0.04 1.67 1.85 3mybB1 ARG 155 HG3 0.01 0.03 0.13 -0.04 1.67 1.80 3mybB1 ARG 155 HD2 -0.00 -0.03 0.04 -0.04 3.22 3.20 3mybB1 ARG 155 HD3 0.02 -0.02 0.03 -0.04 3.22 3.20 3mybB1 LYS 156 H 0.02 0.12 -0.03 -0.55 8.42 7.98 3mybB1 LYS 156 HA 0.05 0.09 0.36 -0.75 4.32 4.07 3mybB1 LYS 156 HB2 0.01 -0.00 0.09 -0.04 1.87 1.92 3mybB1 LYS 156 HB3 0.02 0.04 -0.02 -0.04 1.79 1.79 3mybB1 LYS 156 HG2 -0.05 0.02 0.02 -0.04 1.46 1.42 3mybB1 LYS 156 HG3 -0.02 -0.02 0.04 -0.04 1.46 1.42 3mybB1 LYS 156 HD2 -0.01 0.02 0.02 -0.04 1.69 1.67 3mybB1 LYS 156 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 3mybB1 LYS 156 HE2 -0.03 0.03 0.00 -0.04 2.99 2.95 3mybB1 LYS 156 HE3 -0.06 -0.00 -0.00 -0.04 2.99 2.89 3mybB1 ALA 157 H 0.03 0.08 -0.29 -0.55 8.40 7.67 3mybB1 ALA 157 HA 0.04 0.04 0.43 -0.75 4.34 4.09 3mybB1 ALA 157 HB3 0.01 0.04 0.02 -0.04 1.41 1.44 3mybB1 ALA 158 H 0.05 0.65 -0.21 -0.55 8.40 8.35 3mybB1 ALA 158 HA 0.01 -0.01 0.35 -0.75 4.34 3.93 3mybB1 ALA 158 HB3 0.04 0.05 -0.04 -0.04 1.41 1.42 3mybB1 PHE 159 H 0.21 0.70 -0.05 -0.55 8.34 8.64 3mybB1 PHE 159 HA 0.06 -0.01 0.40 -0.75 4.62 4.32 3mybB1 PHE 159 HB2 0.03 0.10 0.11 -0.04 3.15 3.36 3mybB1 PHE 159 HB3 0.02 0.04 0.10 -0.04 3.06 3.19 3mybB1 PHE 159 HD2 0.04 0.03 -0.15 -0.04 7.28 7.16 3mybB1 PHE 159 HE2 0.03 0.01 -0.03 -0.04 7.38 7.35 3mybB1 PHE 159 HZ 0.02 0.01 -0.02 -0.04 7.32 7.29 3mybB1 GLU 160 H 0.17 0.59 -0.20 -0.55 8.60 8.61 3mybB1 GLU 160 HA 0.13 -0.01 0.45 -0.75 4.29 4.10 3mybB1 GLU 160 HB2 0.10 0.04 0.11 -0.04 2.09 2.30 3mybB1 GLU 160 HB3 0.06 0.11 0.14 -0.04 1.99 2.26 3mybB1 GLU 160 HG2 0.03 -0.03 -0.18 -0.04 2.34 2.12 3mybB1 GLU 160 HG3 0.05 -0.04 0.02 -0.04 2.34 2.34 3mybB1 MET 161 H 0.00 0.60 -0.14 -0.55 8.47 8.38 3mybB1 MET 161 HA -0.05 -0.00 0.44 -0.75 4.52 4.15 3mybB1 MET 161 HB2 -0.05 0.15 0.15 -0.04 2.15 2.36 3mybB1 MET 161 HB3 -0.06 -0.18 0.00 -0.04 2.03 1.75 3mybB1 MET 161 HG2 -0.01 -0.00 -0.01 -0.04 2.63 2.56 3mybB1 MET 161 HG3 -0.00 0.18 0.05 -0.04 2.56 2.74 3mybB1 MET 161 HE3 0.02 -0.01 -0.14 -0.04 2.10 1.93 3mybB1 LEU 162 H -0.15 0.62 -0.17 -0.55 8.37 8.13 3mybB1 LEU 162 HA -0.37 0.02 0.45 -0.75 4.35 3.69 3mybB1 LEU 162 HB2 -0.32 0.14 0.16 -0.04 1.64 1.58 3mybB1 LEU 162 HB3 -0.98 -0.12 -0.02 -0.04 1.64 0.49 3mybB1 LEU 162 HG -0.19 0.07 0.05 -0.04 1.64 1.52 3mybB1 LEU 162 HD13 -0.01 -0.00 -0.12 -0.04 0.93 0.75 3mybB1 LEU 162 HD23 -0.42 -0.05 0.01 -0.04 0.89 0.40 3mybB1 VAL 163 H -0.22 0.62 -0.02 -0.55 8.24 8.07 3mybB1 VAL 163 HA -0.06 0.00 0.58 -0.75 4.13 3.89 3mybB1 VAL 163 HB -0.34 0.00 0.10 -0.04 2.12 1.84 3mybB1 VAL 163 HG13 0.06 -0.00 -0.08 -0.04 0.97 0.91 3mybB1 VAL 163 HG23 0.05 -0.02 0.05 -0.04 0.95 0.99 3mybB1 THR 164 H -0.08 0.42 -0.16 -0.55 8.28 7.91 3mybB1 THR 164 HA -0.03 0.24 0.93 -0.75 4.39 4.77 3mybB1 THR 164 HB -0.02 -0.03 0.08 -0.04 4.32 4.30 3mybB1 THR 164 HG23 0.01 0.02 0.00 -0.04 1.22 1.21 3mybB1 GLY 165 H -0.13 0.52 -0.02 -0.55 8.43 8.25 3mybB1 GLY 165 HA2 -0.17 0.12 0.24 -0.51 4.01 3.69 3mybB1 GLY 165 HA3 -0.14 -0.00 0.31 -0.51 4.01 3.67 3mybB1 GLU 166 H -0.08 0.05 -0.32 -0.55 8.60 7.70 3mybB1 GLU 166 HA -0.13 0.00 0.34 -0.75 4.29 3.74 3mybB1 GLU 166 HB2 -0.02 0.00 -0.00 -0.04 2.09 2.03 3mybB1 GLU 166 HB3 0.01 0.00 0.02 -0.04 1.99 1.99 3mybB1 GLU 166 HG2 -0.02 0.00 -0.03 -0.04 2.34 2.25 3mybB1 GLU 166 HG3 -0.04 0.00 -0.10 -0.04 2.34 2.16 3mybB1 PHE 167 H 0.03 0.10 0.14 -0.55 8.34 8.06 3mybB1 PHE 167 HA -0.00 0.22 0.53 -0.75 4.62 4.62 3mybB1 PHE 167 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.12 3mybB1 PHE 167 HB3 -0.01 0.02 -0.16 -0.04 3.06 2.87 3mybB1 PHE 167 HD2 -0.04 0.01 -0.22 -0.04 7.28 6.99 3mybB1 PHE 167 HE2 -0.09 -0.00 -0.14 -0.04 7.38 7.10 3mybB1 PHE 167 HZ -0.10 -0.02 -0.08 -0.04 7.32 7.08 3mybB1 VAL 168 H 0.26 0.65 0.40 -0.55 8.24 9.01 3mybB1 VAL 168 HA 0.10 0.10 0.77 -0.75 4.13 4.35 3mybB1 VAL 168 HB 0.14 0.01 0.12 -0.04 2.12 2.35 3mybB1 VAL 168 HG13 0.04 0.04 -0.10 -0.04 0.97 0.91 3mybB1 VAL 168 HG23 0.05 0.04 -0.13 -0.04 0.95 0.87 3mybB1 SER 169 H 0.07 0.11 0.11 -0.55 8.46 8.21 3mybB1 SER 169 HA 0.07 0.23 0.56 -0.75 4.49 4.60 3mybB1 SER 169 HB2 0.03 0.08 0.18 -0.04 3.95 4.21 3mybB1 SER 169 HB3 0.03 0.09 0.13 -0.04 3.93 4.14 3mybB1 ALA 170 H 0.09 0.38 0.19 -0.55 8.40 8.51 3mybB1 ALA 170 HA 0.25 0.08 0.32 -0.75 4.34 4.24 3mybB1 ALA 170 HB3 0.12 0.05 -0.01 -0.04 1.41 1.53 3mybB1 ASP 171 H 0.03 0.14 -0.07 -0.55 8.40 7.96 3mybB1 ASP 171 HA -0.00 0.11 0.40 -0.75 4.63 4.39 3mybB1 ASP 171 HB2 0.01 -0.04 0.08 -0.04 2.71 2.72 3mybB1 ASP 171 HB3 0.00 0.07 -0.01 -0.04 2.70 2.72 3mybB1 ASP 172 H 0.02 0.01 -0.37 -0.55 8.40 7.51 3mybB1 ASP 172 HA -0.01 0.11 0.41 -0.75 4.63 4.39 3mybB1 ASP 172 HB2 0.03 -0.08 0.09 -0.04 2.71 2.71 3mybB1 ASP 172 HB3 0.01 0.06 -0.01 -0.04 2.70 2.71 3mybB1 ALA 173 H -0.03 0.59 -0.26 -0.55 8.40 8.15 3mybB1 ALA 173 HA -0.13 0.03 0.37 -0.75 4.34 3.86 3mybB1 ALA 173 HB3 -0.44 0.03 -0.05 -0.04 1.41 0.90 3mybB1 LYS 174 H -0.08 0.48 -0.29 -0.55 8.42 7.97 3mybB1 LYS 174 HA -0.09 0.00 0.47 -0.75 4.32 3.94 3mybB1 LYS 174 HB2 -0.05 0.00 -0.11 -0.04 1.87 1.67 3mybB1 LYS 174 HB3 -0.03 0.00 0.07 -0.04 1.79 1.78 3mybB1 LYS 174 HG2 -0.03 0.00 -0.24 -0.04 1.46 1.15 3mybB1 LYS 174 HG3 -0.04 0.00 -0.30 -0.04 1.46 1.08 3mybB1 LYS 174 HD2 -0.02 -0.19 -0.19 -0.04 1.69 1.24 3mybB1 LYS 174 HD3 -0.02 -0.05 -0.07 -0.04 1.68 1.50 3mybB1 LYS 174 HE2 -0.02 0.39 0.02 -0.04 2.99 3.34 3mybB1 LYS 174 HE3 -0.01 0.00 0.02 -0.04 2.99 2.96 3mybB1 GLY 175 H -0.04 0.47 -0.10 -0.55 8.43 8.21 3mybB1 GLY 175 HA2 -0.02 0.05 0.41 -0.51 4.01 3.94 3mybB1 GLY 175 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.75 3mybB1 LEU 176 H -0.05 0.33 -0.33 -0.55 8.37 7.78 3mybB1 LEU 176 HA -0.02 0.01 0.57 -0.75 4.35 4.15 3mybB1 LEU 176 HB2 -0.06 0.03 0.11 -0.04 1.64 1.67 3mybB1 LEU 176 HB3 -0.04 -0.05 0.02 -0.04 1.64 1.53 3mybB1 LEU 176 HG -0.02 0.15 0.00 -0.04 1.64 1.73 3mybB1 LEU 176 HD13 -0.02 -0.04 -0.10 -0.04 0.93 0.73 3mybB1 LEU 176 HD23 -0.01 -0.03 0.00 -0.04 0.89 0.82 3mybB1 GLY 177 H -0.06 0.22 -0.24 -0.55 8.43 7.80 3mybB1 GLY 177 HA2 -0.04 0.04 0.33 -0.51 4.01 3.83 3mybB1 GLY 177 HA3 -0.03 0.31 0.92 -0.51 4.01 4.70 3mybB1 LEU 178 H -0.12 0.31 0.11 -0.55 8.37 8.12 3mybB1 LEU 178 HA -0.09 0.22 0.48 -0.75 4.35 4.20 3mybB1 LEU 178 HB2 -0.14 -0.02 -0.08 -0.04 1.64 1.36 3mybB1 LEU 178 HB3 -0.29 -0.09 -0.00 -0.04 1.64 1.21 3mybB1 LEU 178 HG -0.41 -0.02 -0.27 -0.04 1.64 0.91 3mybB1 LEU 178 HD13 -0.07 0.04 -0.08 -0.04 0.93 0.78 3mybB1 LEU 178 HD23 -0.25 -0.05 -0.12 -0.04 0.89 0.44 3mybB1 VAL 179 H -0.17 0.14 -0.19 -0.55 8.24 7.47 3mybB1 VAL 179 HA -0.10 0.24 0.50 -0.75 4.13 4.02 3mybB1 VAL 179 HB -0.08 0.01 -0.05 -0.04 2.12 1.96 3mybB1 VAL 179 HG13 -0.33 -0.01 -0.31 -0.04 0.97 0.27 3mybB1 VAL 179 HG23 -0.12 -0.05 -0.33 -0.04 0.95 0.41 3mybB1 ASN 180 H -0.04 0.54 0.31 -0.55 8.53 8.79 3mybB1 ASN 180 HA -0.04 0.23 0.85 -0.75 4.76 5.05 3mybB1 ASN 180 HB2 -0.02 0.04 0.14 -0.04 2.88 3.00 3mybB1 ASN 180 HB3 -0.02 -0.02 0.01 -0.04 2.79 2.71 3mybB1 ASN 180 HD21 -0.03 0.13 0.03 -0.04 7.03 7.13 3mybB1 ASN 180 HD22 -0.03 -0.04 0.04 -0.04 7.74 7.68 3mybB1 ARG 181 H -0.02 0.28 0.27 -0.55 8.46 8.43 3mybB1 ARG 181 HA -0.01 0.17 0.79 -0.75 4.34 4.53 3mybB1 ARG 181 HB2 -0.00 -0.09 0.03 -0.04 1.90 1.80 3mybB1 ARG 181 HB3 -0.00 -0.00 -0.02 -0.04 1.80 1.73 3mybB1 ARG 181 HG2 -0.01 -0.05 -0.46 -0.04 1.67 1.10 3mybB1 ARG 181 HG3 -0.00 -0.00 -0.11 -0.04 1.67 1.51 3mybB1 ARG 181 HD2 -0.00 -0.06 -0.00 -0.04 3.22 3.11 3mybB1 ARG 181 HD3 -0.01 0.22 0.07 -0.04 3.22 3.46 3mybB1 VAL 182 H -0.00 0.28 0.12 -0.55 8.24 8.08 3mybB1 VAL 182 HA 0.02 0.36 0.81 -0.75 4.13 4.56 3mybB1 VAL 182 HB 0.00 -0.00 0.01 -0.04 2.12 2.09 3mybB1 VAL 182 HG13 0.02 -0.02 -0.33 -0.04 0.97 0.60 3mybB1 VAL 182 HG23 0.00 -0.00 -0.41 -0.04 0.95 0.49 3mybB1 VAL 183 H 0.02 0.59 0.27 -0.55 8.24 8.56 3mybB1 VAL 183 HA 0.01 0.16 0.76 -0.75 4.13 4.30 3mybB1 VAL 183 HB 0.01 -0.08 0.05 -0.04 2.12 2.07 3mybB1 VAL 183 HG13 0.01 0.01 -0.27 -0.04 0.97 0.67 3mybB1 VAL 183 HG23 0.02 0.06 -0.32 -0.04 0.95 0.67 3mybB1 ALA 184 H 0.01 0.18 0.13 -0.55 8.40 8.17 3mybB1 ALA 184 HA 0.01 0.08 0.68 -0.75 4.34 4.35 3mybB1 ALA 184 HB3 0.01 0.03 0.13 -0.04 1.41 1.54 3mybB1 PRO 185 HA 0.03 0.10 0.50 -0.51 4.44 4.57 3mybB1 PRO 185 HB2 0.02 0.03 0.14 -0.04 2.28 2.43 3mybB1 PRO 185 HB3 0.04 0.12 0.14 -0.04 2.02 2.28 3mybB1 PRO 185 HG2 0.01 0.11 0.14 -0.04 2.03 2.25 3mybB1 PRO 185 HG3 0.02 0.02 0.17 -0.04 2.03 2.20 3mybB1 PRO 185 HD2 0.01 0.15 0.28 -0.04 3.68 4.07 3mybB1 PRO 185 HD3 0.01 0.01 0.32 -0.04 3.65 3.95 3mybB1 LYS 186 H 0.01 0.12 -0.19 -0.55 8.42 7.81 3mybB1 LYS 186 HA 0.01 0.12 0.33 -0.75 4.32 4.03 3mybB1 LYS 186 HB2 0.01 0.06 0.10 -0.04 1.87 2.00 3mybB1 LYS 186 HB3 0.01 0.01 0.08 -0.04 1.79 1.85 3mybB1 LYS 186 HG2 0.01 -0.11 -0.02 -0.04 1.46 1.30 3mybB1 LYS 186 HG3 0.01 0.05 -0.24 -0.04 1.46 1.23 3mybB1 LYS 186 HD2 0.01 0.04 -0.02 -0.04 1.69 1.67 3mybB1 LYS 186 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 3mybB1 LYS 186 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 3mybB1 LYS 186 HE3 0.01 0.01 -0.05 -0.04 2.99 2.91 3mybB1 ALA 187 H 0.01 0.42 -0.54 -0.55 8.40 7.74 3mybB1 ALA 187 HA 0.01 0.18 0.75 -0.75 4.34 4.52 3mybB1 ALA 187 HB3 0.01 0.01 0.04 -0.04 1.41 1.43 3mybB1 LEU 188 H 0.02 0.46 -0.22 -0.55 8.37 8.08 3mybB1 LEU 188 HA 0.02 0.04 0.17 -0.75 4.35 3.83 3mybB1 LEU 188 HB2 0.04 0.02 0.04 -0.04 1.64 1.70 3mybB1 LEU 188 HB3 0.03 0.04 0.10 -0.04 1.64 1.77 3mybB1 LEU 188 HG 0.04 -0.01 -0.31 -0.04 1.64 1.32 3mybB1 LEU 188 HD13 0.04 -0.01 -0.22 -0.04 0.93 0.70 3mybB1 LEU 188 HD23 0.08 -0.00 -0.15 -0.04 0.89 0.78 3mybB1 ASP 189 H 0.01 0.19 -0.13 -0.55 8.40 7.93 3mybB1 ASP 189 HA 0.02 0.08 0.34 -0.75 4.63 4.31 3mybB1 ASP 189 HB2 0.01 0.02 0.03 -0.04 2.71 2.73 3mybB1 ASP 189 HB3 0.01 0.04 -0.03 -0.04 2.70 2.67 3mybB1 ASP 190 H 0.01 0.12 -0.35 -0.55 8.40 7.63 3mybB1 ASP 190 HA 0.01 0.06 0.33 -0.75 4.63 4.27 3mybB1 ASP 190 HB2 0.01 0.08 0.09 -0.04 2.71 2.85 3mybB1 ASP 190 HB3 0.01 0.02 -0.03 -0.04 2.70 2.66 3mybB1 GLU 191 H 0.01 0.49 -0.17 -0.55 8.60 8.39 3mybB1 GLU 191 HA 0.01 0.04 0.41 -0.75 4.29 4.00 3mybB1 GLU 191 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 3mybB1 GLU 191 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 3mybB1 GLU 191 HG2 0.01 -0.05 -0.15 -0.04 2.34 2.11 3mybB1 GLU 191 HG3 0.01 0.01 -0.15 -0.04 2.34 2.17 3mybB1 ILE 192 H 0.02 0.56 -0.10 -0.55 8.25 8.18 3mybB1 ILE 192 HA 0.02 0.03 0.40 -0.75 4.18 3.87 3mybB1 ILE 192 HB 0.02 0.09 0.13 -0.04 1.89 2.09 3mybB1 ILE 192 HG12 0.03 0.06 0.00 -0.04 1.49 1.54 3mybB1 ILE 192 HG13 0.04 -0.06 -0.07 -0.04 1.21 1.07 3mybB1 ILE 192 HG23 0.03 -0.01 -0.17 -0.04 0.93 0.74 3mybB1 ILE 192 HD13 0.03 0.00 -0.07 -0.04 0.88 0.81 3mybB1 GLU 193 H 0.01 0.56 -0.19 -0.55 8.60 8.44 3mybB1 GLU 193 HA 0.02 -0.02 0.35 -0.75 4.29 3.89 3mybB1 GLU 193 HB2 0.01 -0.01 0.06 -0.04 2.09 2.11 3mybB1 GLU 193 HB3 0.01 0.10 0.12 -0.04 1.99 2.18 3mybB1 GLU 193 HG2 0.01 -0.02 -0.06 -0.04 2.34 2.23 3mybB1 GLU 193 HG3 0.01 0.03 -0.27 -0.04 2.34 2.08 3mybB1 ALA 194 H 0.01 0.53 -0.19 -0.55 8.40 8.20 3mybB1 ALA 194 HA 0.01 0.00 0.42 -0.75 4.34 4.02 3mybB1 ALA 194 HB3 0.01 0.02 0.10 -0.04 1.41 1.51 3mybB1 MET 195 H 0.01 0.42 -0.28 -0.55 8.47 8.07 3mybB1 MET 195 HA 0.01 0.04 0.31 -0.75 4.52 4.12 3mybB1 MET 195 HB2 0.00 0.00 0.05 -0.04 2.15 2.17 3mybB1 MET 195 HB3 0.01 0.08 0.10 -0.04 2.03 2.18 3mybB1 MET 195 HG2 0.00 0.01 -0.24 -0.04 2.63 2.37 3mybB1 MET 195 HG3 -0.00 -0.00 -0.03 -0.04 2.56 2.48 3mybB1 MET 195 HE3 -0.01 -0.00 -0.09 -0.04 2.10 1.96 3mybB1 VAL 196 H 0.01 0.59 -0.01 -0.55 8.24 8.28 3mybB1 VAL 196 HA 0.01 0.05 0.38 -0.75 4.13 3.82 3mybB1 VAL 196 HB 0.02 0.03 0.08 -0.04 2.12 2.20 3mybB1 VAL 196 HG13 0.02 -0.01 -0.21 -0.04 0.97 0.72 3mybB1 VAL 196 HG23 0.02 0.03 -0.08 -0.04 0.95 0.87 3mybB1 SER 197 H 0.02 0.68 -0.18 -0.55 8.46 8.43 3mybB1 SER 197 HA 0.02 -0.02 0.29 -0.75 4.49 4.03 3mybB1 SER 197 HB2 0.02 -0.06 0.03 -0.04 3.95 3.91 3mybB1 SER 197 HB3 0.02 -0.04 0.07 -0.04 3.93 3.94 3mybB1 LYS 198 H 0.02 0.37 -0.32 -0.55 8.42 7.93 3mybB1 LYS 198 HA 0.03 -0.01 0.41 -0.75 4.32 4.00 3mybB1 LYS 198 HB2 0.01 0.18 0.17 -0.04 1.87 2.19 3mybB1 LYS 198 HB3 0.01 -0.04 0.01 -0.04 1.79 1.73 3mybB1 LYS 198 HG2 0.02 -0.07 0.03 -0.04 1.46 1.40 3mybB1 LYS 198 HG3 0.02 0.16 0.09 -0.04 1.46 1.69 3mybB1 LYS 198 HD2 0.01 0.00 -0.04 -0.04 1.69 1.62 3mybB1 LYS 198 HD3 0.01 -0.03 -0.01 -0.04 1.68 1.61 3mybB1 LYS 198 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 3mybB1 LYS 198 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.91 3mybB1 ILE 199 H 0.01 0.42 -0.10 -0.55 8.25 8.03 3mybB1 ILE 199 HA -0.01 0.00 0.39 -0.75 4.18 3.81 3mybB1 ILE 199 HB 0.00 0.05 0.15 -0.04 1.89 2.05 3mybB1 ILE 199 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.42 3mybB1 ILE 199 HG13 -0.01 0.04 0.06 -0.04 1.21 1.27 3mybB1 ILE 199 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 3mybB1 ILE 199 HD13 -0.00 -0.03 -0.09 -0.04 0.88 0.72 3mybB1 VAL 200 H 0.02 0.53 -0.07 -0.55 8.24 8.16 3mybB1 VAL 200 HA 0.01 0.10 0.41 -0.75 4.13 3.89 3mybB1 VAL 200 HB 0.03 0.02 0.03 -0.04 2.12 2.16 3mybB1 VAL 200 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.84 3mybB1 VAL 200 HG23 0.02 -0.00 -0.07 -0.04 0.95 0.86 3mybB1 ALA 201 H 0.04 0.35 -0.46 -0.55 8.40 7.78 3mybB1 ALA 201 HA 0.12 -0.10 0.45 -0.75 4.34 4.06 3mybB1 ALA 201 HB3 0.11 0.02 0.12 -0.04 1.41 1.61 3mybB1 LYS 202 H 0.00 0.46 -0.36 -0.55 8.42 7.96 3mybB1 LYS 202 HA -0.21 0.04 0.60 -0.75 4.32 3.99 3mybB1 LYS 202 HB2 -0.11 0.11 0.03 -0.04 1.87 1.87 3mybB1 LYS 202 HB3 -0.18 -0.10 0.09 -0.04 1.79 1.56 3mybB1 LYS 202 HG2 0.00 0.26 0.13 -0.04 1.46 1.82 3mybB1 LYS 202 HG3 -0.03 -0.08 0.02 -0.04 1.46 1.33 3mybB1 LYS 202 HD2 0.05 -0.06 -0.02 -0.04 1.69 1.62 3mybB1 LYS 202 HD3 0.14 -0.03 -0.22 -0.04 1.68 1.54 3mybB1 LYS 202 HE2 0.02 -0.02 -0.05 -0.04 2.99 2.90 3mybB1 LYS 202 HE3 0.07 -0.07 -0.03 -0.04 2.99 2.91 3mybB1 PRO 203 HA -0.35 0.13 0.56 -0.51 4.44 4.27 3mybB1 PRO 203 HB2 -0.43 -0.17 0.09 -0.04 2.28 1.72 3mybB1 PRO 203 HB3 -0.56 -0.00 0.13 -0.04 2.02 1.55 3mybB1 PRO 203 HG2 -1.14 0.00 0.04 -0.04 2.03 0.89 3mybB1 PRO 203 HG3 -2.63 0.08 0.08 -0.04 2.03 -0.48 3mybB1 PRO 203 HD2 -0.71 0.06 0.20 -0.04 3.68 3.19 3mybB1 PRO 203 HD3 -1.95 0.20 0.24 -0.04 3.65 2.10 3mybB1 ARG 204 H -0.13 0.20 0.24 -0.55 8.46 8.21 3mybB1 ARG 204 HA -0.07 0.19 0.44 -0.75 4.34 4.15 3mybB1 ARG 204 HB2 -0.04 0.10 0.19 -0.04 1.90 2.10 3mybB1 ARG 204 HB3 -0.05 -0.14 0.18 -0.04 1.80 1.76 3mybB1 ARG 204 HG2 -0.02 0.04 0.13 -0.04 1.67 1.78 3mybB1 ARG 204 HG3 -0.02 0.21 0.05 -0.04 1.67 1.88 3mybB1 ARG 204 HD2 -0.02 -0.09 -0.00 -0.04 3.22 3.07 3mybB1 ARG 204 HD3 -0.03 -0.16 -0.55 -0.04 3.22 2.44 3mybB1 ALA 205 H -0.10 0.06 -0.07 -0.55 8.40 7.74 3mybB1 ALA 205 HA -0.04 0.13 0.39 -0.75 4.34 4.06 3mybB1 ALA 205 HB3 -0.06 -0.01 0.07 -0.04 1.41 1.37 3mybB1 ALA 206 H -0.14 0.13 -0.32 -0.55 8.40 7.52 3mybB1 ALA 206 HA -0.06 0.02 0.34 -0.75 4.34 3.88 3mybB1 ALA 206 HB3 -0.14 0.03 0.06 -0.04 1.41 1.32 3mybB1 VAL 207 H -0.10 0.46 -0.10 -0.55 8.24 7.95 3mybB1 VAL 207 HA -0.05 -0.02 0.44 -0.75 4.13 3.74 3mybB1 VAL 207 HB -0.06 0.15 0.16 -0.04 2.12 2.34 3mybB1 VAL 207 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.84 3mybB1 VAL 207 HG23 -0.08 0.03 -0.01 -0.04 0.95 0.85 3mybB1 ALA 208 H -0.03 0.60 -0.06 -0.55 8.40 8.36 3mybB1 ALA 208 HA 0.01 0.10 0.38 -0.75 4.34 4.08 3mybB1 ALA 208 HB3 -0.00 0.03 0.16 -0.04 1.41 1.55 3mybB1 MET 209 H -0.02 0.61 -0.01 -0.55 8.47 8.51 3mybB1 MET 209 HA 0.01 0.03 0.42 -0.75 4.52 4.23 3mybB1 MET 209 HB2 0.01 -0.08 0.10 -0.04 2.15 2.14 3mybB1 MET 209 HB3 -0.00 -0.01 0.13 -0.04 2.03 2.11 3mybB1 MET 209 HG2 -0.02 0.17 0.23 -0.04 2.63 2.97 3mybB1 MET 209 HG3 -0.01 -0.05 -0.06 -0.04 2.56 2.40 3mybB1 MET 209 HE3 0.00 -0.02 -0.03 -0.04 2.10 2.01 3mybB1 GLY 210 H -0.01 0.53 -0.28 -0.55 8.43 8.13 3mybB1 GLY 210 HA2 0.01 -0.06 0.37 -0.51 4.01 3.83 3mybB1 GLY 210 HA3 -0.01 0.09 0.32 -0.51 4.01 3.90 3mybB1 LYS 211 H 0.01 0.72 -0.02 -0.55 8.42 8.58 3mybB1 LYS 211 HA 0.02 -0.03 0.45 -0.75 4.32 4.01 3mybB1 LYS 211 HB2 0.03 -0.05 0.07 -0.04 1.87 1.87 3mybB1 LYS 211 HB3 0.06 0.13 0.12 -0.04 1.79 2.06 3mybB1 LYS 211 HG2 0.21 0.06 -0.27 -0.04 1.46 1.42 3mybB1 LYS 211 HG3 0.32 -0.11 0.03 -0.04 1.46 1.66 3mybB1 LYS 211 HD2 0.10 -0.20 -0.12 -0.04 1.69 1.43 3mybB1 LYS 211 HD3 0.07 0.08 -0.18 -0.04 1.68 1.61 3mybB1 LYS 211 HE2 0.06 0.16 -0.13 -0.04 2.99 3.04 3mybB1 LYS 211 HE3 0.16 -0.12 0.05 -0.04 2.99 3.04 3mybB1 ALA 212 H 0.07 0.50 -0.18 -0.55 8.40 8.23 3mybB1 ALA 212 HA 0.14 0.09 0.36 -0.75 4.34 4.17 3mybB1 ALA 212 HB3 0.05 0.01 0.08 -0.04 1.41 1.52 3mybB1 LEU 213 H 0.06 0.57 -0.13 -0.55 8.37 8.33 3mybB1 LEU 213 HA 0.03 -0.06 0.45 -0.75 4.35 4.01 3mybB1 LEU 213 HB2 0.03 0.00 0.11 -0.04 1.64 1.74 3mybB1 LEU 213 HB3 0.04 0.14 0.17 -0.04 1.64 1.95 3mybB1 LEU 213 HG 0.02 -0.05 -0.01 -0.04 1.64 1.56 3mybB1 LEU 213 HD13 0.02 0.00 -0.25 -0.04 0.93 0.66 3mybB1 LEU 213 HD23 0.00 -0.03 -0.06 -0.04 0.89 0.76 3mybB1 PHE 214 H 0.13 0.70 -0.13 -0.55 8.34 8.48 3mybB1 PHE 214 HA -0.14 -0.09 0.35 -0.75 4.62 3.99 3mybB1 PHE 214 HB2 -0.17 0.04 0.15 -0.04 3.15 3.13 3mybB1 PHE 214 HB3 -0.36 0.21 0.21 -0.04 3.06 3.09 3mybB1 PHE 214 HD2 -0.98 0.01 -0.03 -0.04 7.28 6.23 3mybB1 PHE 214 HE2 -0.28 0.01 0.00 -0.04 7.38 7.08 3mybB1 PHE 214 HZ -0.14 0.01 0.02 -0.04 7.32 7.16 3mybB1 TYR 215 H 0.15 0.53 -0.15 -0.55 8.29 8.27 3mybB1 TYR 215 HA -0.14 0.04 0.53 -0.75 4.56 4.24 3mybB1 TYR 215 HB2 0.04 0.13 0.09 -0.04 3.06 3.28 3mybB1 TYR 215 HB3 0.00 -0.08 0.04 -0.04 2.98 2.90 3mybB1 TYR 215 HD2 0.07 0.06 0.05 -0.04 7.15 7.30 3mybB1 TYR 215 HE2 0.12 -0.00 0.04 -0.04 6.85 6.97 3mybB1 ARG 216 H 0.06 0.48 -0.12 -0.55 8.46 8.32 3mybB1 ARG 216 HA 0.02 0.04 0.60 -0.75 4.34 4.25 3mybB1 ARG 216 HB2 0.00 0.06 0.17 -0.04 1.90 2.10 3mybB1 ARG 216 HB3 -0.00 -0.12 -0.00 -0.04 1.80 1.64 3mybB1 ARG 216 HG2 0.03 -0.05 0.03 -0.04 1.67 1.64 3mybB1 ARG 216 HG3 0.05 0.36 0.08 -0.04 1.67 2.12 3mybB1 ARG 216 HD2 0.01 -0.08 -0.01 -0.04 3.22 3.10 3mybB1 ARG 216 HD3 0.02 -0.01 -0.03 -0.04 3.22 3.16 3mybB1 GLN 217 H -0.08 0.71 -0.05 -0.55 8.47 8.50 3mybB1 GLN 217 HA -0.08 -0.06 0.21 -0.75 4.36 3.69 3mybB1 GLN 217 HB2 -0.13 -0.16 0.07 -0.04 2.15 1.89 3mybB1 GLN 217 HB3 -0.07 -0.01 0.10 -0.04 2.02 1.99 3mybB1 GLN 217 HG2 -0.10 -0.11 -0.07 -0.04 2.40 2.08 3mybB1 GLN 217 HG3 -0.19 0.31 0.14 -0.04 2.39 2.61 3mybB1 GLN 217 HE21 -0.39 -0.08 -0.03 -0.04 6.97 6.42 3mybB1 GLN 217 HE22 -0.62 0.20 0.12 -0.04 7.69 7.36 3mybB1 ILE 218 H -0.23 0.39 -0.27 -0.55 8.25 7.59 3mybB1 ILE 218 HA -0.23 -0.01 0.29 -0.75 4.18 3.47 3mybB1 ILE 218 HB -0.68 0.19 0.17 -0.04 1.89 1.53 3mybB1 ILE 218 HG12 -0.17 -0.01 0.06 -0.04 1.49 1.32 3mybB1 ILE 218 HG13 -0.24 -0.08 0.13 -0.04 1.21 0.98 3mybB1 ILE 218 HG23 -0.15 0.02 -0.03 -0.04 0.93 0.74 3mybB1 ILE 218 HD13 -0.44 0.00 0.03 -0.04 0.88 0.44 3mybB1 GLU 219 H -0.08 0.31 -0.54 -0.55 8.60 7.74 3mybB1 GLU 219 HA -0.05 0.11 0.60 -0.75 4.29 4.20 3mybB1 GLU 219 HB2 -0.02 0.04 -0.02 -0.04 2.09 2.05 3mybB1 GLU 219 HB3 -0.02 -0.11 0.17 -0.04 1.99 1.99 3mybB1 GLU 219 HG2 -0.01 -0.03 -0.05 -0.04 2.34 2.21 3mybB1 GLU 219 HG3 -0.00 0.34 0.08 -0.04 2.34 2.72 3mybB1 THR 220 H -0.07 0.47 -0.25 -0.55 8.28 7.88 3mybB1 THR 220 HA -0.03 0.13 0.75 -0.75 4.39 4.48 3mybB1 THR 220 HB -0.03 0.12 -0.11 -0.04 4.32 4.26 3mybB1 THR 220 HG23 -0.05 0.06 -0.10 -0.04 1.22 1.09 3mybB1 ASP 221 H -0.03 0.06 0.16 -0.55 8.40 8.04 3mybB1 ASP 221 HA -0.04 0.22 0.66 -0.75 4.63 4.72 3mybB1 ASP 221 HB2 -0.01 -0.04 0.15 -0.04 2.71 2.77 3mybB1 ASP 221 HB3 -0.02 0.11 0.13 -0.04 2.70 2.88 3mybB1 ILE 222 H -0.03 0.17 0.19 -0.55 8.25 8.03 3mybB1 ILE 222 HA -0.14 0.20 0.11 -0.75 4.18 3.60 3mybB1 ILE 222 HB -0.06 0.08 0.15 -0.04 1.89 2.02 3mybB1 ILE 222 HG12 -0.14 -0.04 -0.02 -0.04 1.49 1.25 3mybB1 ILE 222 HG13 -0.31 0.07 0.07 -0.04 1.21 0.99 3mybB1 ILE 222 HG23 0.04 -0.00 0.04 -0.04 0.93 0.96 3mybB1 ILE 222 HD13 0.01 0.01 0.01 -0.04 0.88 0.87 3mybB1 GLU 223 H 0.02 0.05 -0.12 -0.55 8.60 8.01 3mybB1 GLU 223 HA 0.15 0.13 0.46 -0.75 4.29 4.27 3mybB1 GLU 223 HB2 0.05 0.01 0.09 -0.04 2.09 2.19 3mybB1 GLU 223 HB3 0.03 -0.00 0.03 -0.04 1.99 2.01 3mybB1 GLU 223 HG2 0.04 0.01 -0.07 -0.04 2.34 2.28 3mybB1 GLU 223 HG3 0.07 0.02 0.06 -0.04 2.34 2.45 3mybB1 SER 224 H 0.01 0.06 -0.13 -0.55 8.46 7.85 3mybB1 SER 224 HA 0.02 0.05 0.51 -0.75 4.49 4.31 3mybB1 SER 224 HB2 -0.02 0.08 0.12 -0.04 3.95 4.09 3mybB1 SER 224 HB3 -0.01 0.06 0.02 -0.04 3.93 3.97 3mybB1 ALA 225 H -0.05 0.60 -0.20 -0.55 8.40 8.21 3mybB1 ALA 225 HA -0.06 0.03 0.38 -0.75 4.34 3.94 3mybB1 ALA 225 HB3 -0.17 0.06 0.01 -0.04 1.41 1.27 3mybB1 TYR 226 H 0.01 0.59 -0.07 -0.55 8.29 8.27 3mybB1 TYR 226 HA -0.01 0.02 0.50 -0.75 4.56 4.32 3mybB1 TYR 226 HB2 -0.01 0.08 0.20 -0.04 3.06 3.28 3mybB1 TYR 226 HB3 -0.01 -0.04 0.01 -0.04 2.98 2.90 3mybB1 TYR 226 HD2 -0.01 -0.04 -0.01 -0.04 7.15 7.05 3mybB1 TYR 226 HE2 -0.01 -0.02 -0.02 -0.04 6.85 6.77 3mybB1 ALA 227 H 0.09 0.48 -0.20 -0.55 8.40 8.22 3mybB1 ALA 227 HA 0.05 0.00 0.46 -0.75 4.34 4.10 3mybB1 ALA 227 HB3 0.03 0.02 0.13 -0.04 1.41 1.55 3mybB1 ASP 228 H 0.03 0.52 -0.14 -0.55 8.40 8.26 3mybB1 ASP 228 HA 0.02 0.00 0.40 -0.75 4.63 4.30 3mybB1 ASP 228 HB2 0.01 0.00 0.10 -0.04 2.71 2.77 3mybB1 ASP 228 HB3 -0.00 0.14 0.16 -0.04 2.70 2.96 3mybB1 ALA 229 H 0.04 0.64 -0.03 -0.55 8.40 8.50 3mybB1 ALA 229 HA 0.03 0.02 0.37 -0.75 4.34 4.01 3mybB1 ALA 229 HB3 0.06 0.01 0.07 -0.04 1.41 1.51 3mybB1 GLY 230 H 0.07 0.68 -0.17 -0.55 8.43 8.47 3mybB1 GLY 230 HA2 0.04 0.00 0.46 -0.51 4.01 4.00 3mybB1 GLY 230 HA3 0.03 0.08 0.30 -0.51 4.01 3.92 3mybB1 THR 231 H 0.03 0.48 -0.07 -0.55 8.28 8.17 3mybB1 THR 231 HA 0.01 0.02 0.55 -0.75 4.39 4.22 3mybB1 THR 231 HB 0.01 0.01 0.13 -0.04 4.32 4.44 3mybB1 THR 231 HG23 0.02 0.05 0.08 -0.04 1.22 1.32 3mybB1 THR 232 H 0.02 0.60 -0.13 -0.55 8.28 8.22 3mybB1 THR 232 HA 0.01 0.01 0.44 -0.75 4.39 4.10 3mybB1 THR 232 HB 0.02 0.07 0.18 -0.04 4.32 4.55 3mybB1 THR 232 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.12 3mybB1 MET 233 H 0.02 0.67 -0.13 -0.55 8.47 8.49 3mybB1 MET 233 HA 0.01 -0.00 0.33 -0.75 4.52 4.11 3mybB1 MET 233 HB2 0.03 0.18 0.16 -0.04 2.15 2.48 3mybB1 MET 233 HB3 0.02 0.03 0.08 -0.04 2.03 2.12 3mybB1 MET 233 HG2 0.01 -0.04 -0.02 -0.04 2.63 2.53 3mybB1 MET 233 HG3 0.01 -0.03 0.06 -0.04 2.56 2.56 3mybB1 MET 233 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 3mybB1 ALA 234 H 0.01 0.54 -0.17 -0.55 8.40 8.23 3mybB1 ALA 234 HA 0.01 -0.01 0.48 -0.75 4.34 4.07 3mybB1 ALA 234 HB3 0.01 0.02 0.13 -0.04 1.41 1.53 3mybB1 CYS 235 H 0.01 0.51 -0.22 -0.55 8.50 8.26 3mybB1 CYS 235 HA 0.01 -0.01 0.40 -0.75 4.58 4.22 3mybB1 CYS 235 HB2 0.01 0.02 0.14 -0.04 2.97 3.09 3mybB1 CYS 235 HB3 0.01 0.19 0.23 -0.04 2.97 3.36 3mybB1 ASN 236 H 0.00 0.63 -0.05 -0.55 8.53 8.57 3mybB1 ASN 236 HA -0.01 -0.06 0.42 -0.75 4.76 4.36 3mybB1 ASN 236 HB2 -0.00 0.08 0.12 -0.04 2.88 3.04 3mybB1 ASN 236 HB3 -0.00 0.15 0.18 -0.04 2.79 3.08 3mybB1 ASN 236 HD21 -0.05 -0.08 -0.00 -0.04 7.03 6.86 3mybB1 ASN 236 HD22 -0.02 -0.06 0.13 -0.04 7.74 7.75 3mybB1 MET 237 H 0.01 0.52 -0.27 -0.55 8.47 8.18 3mybB1 MET 237 HA 0.02 -0.04 0.31 -0.75 4.52 4.06 3mybB1 MET 237 HB2 0.01 0.05 0.11 -0.04 2.15 2.27 3mybB1 MET 237 HB3 0.01 0.10 0.11 -0.04 2.03 2.22 3mybB1 MET 237 HG2 0.02 -0.03 -0.00 -0.04 2.63 2.58 3mybB1 MET 237 HG3 0.02 -0.01 -0.04 -0.04 2.56 2.49 3mybB1 MET 237 HE3 0.05 -0.01 -0.10 -0.04 2.10 1.99 3mybB1 MET 238 H 0.01 0.40 -0.33 -0.55 8.47 8.01 3mybB1 MET 238 HA 0.02 0.04 0.61 -0.75 4.52 4.44 3mybB1 MET 238 HB2 0.01 0.15 0.12 -0.04 2.15 2.39 3mybB1 MET 238 HB3 0.01 -0.09 0.13 -0.04 2.03 2.04 3mybB1 MET 238 HG2 0.01 0.22 0.06 -0.04 2.63 2.88 3mybB1 MET 238 HG3 0.01 -0.07 0.03 -0.04 2.56 2.49 3mybB1 MET 238 HE3 0.02 -0.02 0.04 -0.04 2.10 2.09 3mybB1 ASP 239 H 0.01 0.44 -0.34 -0.55 8.40 7.97 3mybB1 ASP 239 HA 0.01 0.11 0.58 -0.75 4.63 4.58 3mybB1 ASP 239 HB2 -0.01 0.12 0.17 -0.04 2.71 2.95 3mybB1 ASP 239 HB3 -0.01 -0.00 0.20 -0.04 2.70 2.85 3mybB1 PRO 240 HA 0.06 0.10 0.44 -0.51 4.44 4.53 3mybB1 PRO 240 HB2 0.06 0.00 0.08 -0.04 2.28 2.38 3mybB1 PRO 240 HB3 0.06 0.05 0.13 -0.04 2.02 2.22 3mybB1 PRO 240 HG2 0.04 0.05 0.13 -0.04 2.03 2.21 3mybB1 PRO 240 HG3 0.03 0.10 0.15 -0.04 2.03 2.27 3mybB1 PRO 240 HD2 0.02 0.05 0.26 -0.04 3.68 3.97 3mybB1 PRO 240 HD3 0.02 0.27 0.33 -0.04 3.65 4.23 3mybB1 SER 241 H 0.03 0.12 -0.23 -0.55 8.46 7.82 3mybB1 SER 241 HA 0.26 0.00 0.53 -0.75 4.49 4.52 3mybB1 SER 241 HB2 -0.14 0.00 0.07 -0.04 3.95 3.84 3mybB1 SER 241 HB3 -0.45 0.00 0.03 -0.04 3.93 3.46 3mybB1 ALA 242 H 0.04 0.29 -0.14 -0.55 8.40 8.04 3mybB1 ALA 242 HA 0.13 0.06 0.71 -0.75 4.34 4.49 3mybB1 ALA 242 HB3 0.03 0.07 0.09 -0.04 1.41 1.56 3mybB1 LEU 243 H 0.08 0.51 -0.05 -0.55 8.37 8.36 3mybB1 LEU 243 HA 0.07 0.05 0.50 -0.75 4.35 4.21 3mybB1 LEU 243 HB2 0.06 0.02 0.12 -0.04 1.64 1.81 3mybB1 LEU 243 HB3 0.05 -0.06 0.05 -0.04 1.64 1.64 3mybB1 LEU 243 HG 0.04 0.25 0.03 -0.04 1.64 1.92 3mybB1 LEU 243 HD13 0.03 -0.03 -0.05 -0.04 0.93 0.84 3mybB1 LEU 243 HD23 0.04 -0.03 0.03 -0.04 0.89 0.89 3mybB1 GLU 244 H 0.14 0.55 -0.15 -0.55 8.60 8.60 3mybB1 GLU 244 HA 0.06 0.03 0.54 -0.75 4.29 4.16 3mybB1 GLU 244 HB2 0.09 0.02 0.12 -0.04 2.09 2.27 3mybB1 GLU 244 HB3 0.22 0.07 0.21 -0.04 1.99 2.44 3mybB1 GLU 244 HG2 0.05 0.17 -0.02 -0.04 2.34 2.50 3mybB1 GLU 244 HG3 -0.06 -0.01 -0.32 -0.04 2.34 1.91 3mybB1 GLY 245 H 0.36 0.51 -0.18 -0.55 8.43 8.57 3mybB1 GLY 245 HA2 -0.05 -0.02 0.45 -0.51 4.01 3.88 3mybB1 GLY 245 HA3 0.47 0.10 0.36 -0.51 4.01 4.43 3mybB1 VAL 246 H 0.14 0.61 -0.21 -0.55 8.24 8.23 3mybB1 VAL 246 HA 0.13 0.05 0.55 -0.75 4.13 4.10 3mybB1 VAL 246 HB 0.08 0.12 0.16 -0.04 2.12 2.44 3mybB1 VAL 246 HG13 0.10 -0.02 -0.09 -0.04 0.97 0.92 3mybB1 VAL 246 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 3mybB1 SER 247 H 0.07 0.56 -0.05 -0.55 8.46 8.50 3mybB1 SER 247 HA 0.04 0.00 0.44 -0.75 4.49 4.22 3mybB1 SER 247 HB2 0.03 0.00 0.21 -0.04 3.95 4.15 3mybB1 SER 247 HB3 0.01 0.00 -0.01 -0.04 3.93 3.89 3mybB1 ALA 248 H -0.00 0.71 -0.20 -0.55 8.40 8.36 3mybB1 ALA 248 HA -0.06 -0.01 0.33 -0.75 4.34 3.84 3mybB1 ALA 248 HB3 -0.15 0.06 -0.09 -0.04 1.41 1.18 3mybB1 PHE 249 H 0.15 0.48 -0.13 -0.55 8.34 8.28 3mybB1 PHE 249 HA -0.05 0.02 0.55 -0.75 4.62 4.39 3mybB1 PHE 249 HB2 -0.01 -0.01 0.17 -0.04 3.15 3.25 3mybB1 PHE 249 HB3 -0.00 0.12 0.26 -0.04 3.06 3.39 3mybB1 PHE 249 HD2 -0.00 0.02 0.01 -0.04 7.28 7.27 3mybB1 PHE 249 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 3mybB1 PHE 249 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 3mybB1 LEU 250 H 0.07 0.48 -0.20 -0.55 8.37 8.17 3mybB1 LEU 250 HA -0.38 0.01 0.30 -0.75 4.35 3.54 3mybB1 LEU 250 HB2 0.00 0.07 0.16 -0.04 1.64 1.84 3mybB1 LEU 250 HB3 -0.04 -0.06 0.06 -0.04 1.64 1.56 3mybB1 LEU 250 HG 0.25 0.15 0.07 -0.04 1.64 2.07 3mybB1 LEU 250 HD13 0.07 -0.04 -0.05 -0.04 0.93 0.88 3mybB1 LEU 250 HD23 0.07 -0.02 0.00 -0.04 0.89 0.91 3mybB1 GLU 251 H -0.08 0.42 -0.25 -0.55 8.60 8.14 3mybB1 GLU 251 HA -0.08 0.09 0.69 -0.75 4.29 4.23 3mybB1 GLU 251 HB2 -0.05 0.04 0.03 -0.04 2.09 2.06 3mybB1 GLU 251 HB3 -0.05 -0.06 0.11 -0.04 1.99 1.95 3mybB1 GLU 251 HG2 -0.04 -0.03 -0.03 -0.04 2.34 2.21 3mybB1 GLU 251 HG3 -0.03 0.03 -0.07 -0.04 2.34 2.23 3mybB1 LYS 252 H -0.18 0.36 -0.47 -0.55 8.42 7.58 3mybB1 LYS 252 HA -0.13 0.05 0.34 -0.75 4.32 3.83 3mybB1 LYS 252 HB2 -0.08 0.05 -0.03 -0.04 1.87 1.76 3mybB1 LYS 252 HB3 -0.08 -0.08 0.15 -0.04 1.79 1.74 3mybB1 LYS 252 HG2 -0.20 0.08 0.04 -0.04 1.46 1.34 3mybB1 LYS 252 HG3 -0.15 0.05 -0.17 -0.04 1.46 1.15 3mybB1 LYS 252 HD2 -0.08 -0.03 -0.02 -0.04 1.69 1.51 3mybB1 LYS 252 HD3 -0.08 -0.05 0.02 -0.04 1.68 1.53 3mybB1 LYS 252 HE2 -0.15 0.06 0.01 -0.04 2.99 2.87 3mybB1 LYS 252 HE3 -0.08 -0.06 0.01 -0.04 2.99 2.81 3mybB1 ARG 253 H -0.08 0.64 0.02 -0.55 8.46 8.48 3mybB1 ARG 253 HA -0.07 0.07 0.71 -0.75 4.34 4.30 3mybB1 ARG 253 HB2 -0.07 -0.07 0.07 -0.04 1.90 1.78 3mybB1 ARG 253 HB3 -0.06 0.12 -0.16 -0.04 1.80 1.66 3mybB1 ARG 253 HG2 -0.07 0.03 -0.16 -0.04 1.67 1.43 3mybB1 ARG 253 HG3 -0.10 0.00 -0.32 -0.04 1.67 1.21 3mybB1 ARG 253 HD2 -0.06 -0.02 -0.06 -0.04 3.22 3.03 3mybB1 ARG 253 HD3 -0.05 0.05 -0.08 -0.04 3.22 3.10 3mybB1 ARG 254 H -0.09 0.08 0.11 -0.55 8.46 8.01 3mybB1 ARG 254 HA -0.17 0.13 0.53 -0.75 4.34 4.08 3mybB1 PRO 255 HA -0.39 0.07 0.50 -0.51 4.44 4.11 3mybB1 PRO 255 HB2 -2.20 -0.02 -0.11 -0.04 2.28 -0.09 3mybB1 PRO 255 HB3 -0.83 0.06 0.09 -0.04 2.02 1.30 3mybB1 PRO 255 HG2 -1.43 -0.00 0.11 -0.04 2.03 0.67 3mybB1 PRO 255 HG3 -1.60 0.07 0.11 -0.04 2.03 0.57 3mybB1 PRO 255 HD2 -0.39 0.05 0.25 -0.04 3.68 3.55 3mybB1 PRO 255 HD3 -0.38 0.21 0.21 -0.04 3.65 3.66 3mybB1 GLU 256 H -0.28 0.17 0.07 -0.55 8.60 8.01 3mybB1 GLU 256 HA -0.22 0.10 0.71 -0.75 4.29 4.12 3mybB1 TRP 257 H -0.03 0.30 0.07 -0.55 7.97 7.76 3mybB1 TRP 257 HA -0.08 0.14 0.65 -0.75 4.62 4.57 3mybB1 TRP 257 HB2 -0.03 0.06 0.03 -0.04 3.23 3.24 3mybB1 TRP 257 HB3 -0.01 0.04 0.01 -0.04 3.23 3.23 3mybB1 TRP 257 HD1 -0.03 0.03 -0.15 -0.04 7.22 7.03 3mybB1 TRP 257 HE1 -0.00 0.26 0.14 -0.04 10.20 10.56 3mybB1 TRP 257 HE3 -0.01 0.18 0.09 -0.04 7.59 7.81 3mybB1 TRP 257 HZ2 0.00 -0.04 0.08 -0.04 7.44 7.44 3mybB1 TRP 257 HZ3 -0.00 0.08 0.04 -0.04 7.13 7.21 3mybB1 TRP 257 HH2 -0.00 0.00 0.04 -0.04 7.19 7.19 3mybB1 HIS 258 H -0.14 0.03 -0.03 -0.55 8.41 7.72 3mybB1 HIS 258 HA 0.08 0.02 0.28 -0.75 4.63 4.25 3mybB1 HIS 258 HB2 0.08 0.17 0.07 -0.04 3.26 3.55 3mybB1 HIS 258 HB3 0.06 0.00 0.18 -0.04 3.20 3.40 3mybB1 HIS 258 HD2 0.08 0.03 -0.17 -0.04 6.97 6.86 3mybB1 HIS 258 HE1 0.03 -0.01 -0.03 -0.04 7.75 7.69 3mybB1 THR 259 H 0.21 -0.11 -0.44 -0.55 8.28 7.38 3mybB1 THR 259 HA 0.11 0.24 0.55 -0.75 4.39 4.53 3mybB1 THR 259 HB 0.11 0.27 0.07 -0.04 4.32 4.73 3mybB1 THR 259 HG23 0.07 0.02 -0.24 -0.04 1.22 1.03