============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 35 rings ring int. center anis. iso. TYR 30 0.840 6.284 3.316 26.159 -99.200 -91.000 TRP 35 1.040 2.534 13.396 24.772 -99.200 -91.000 TRP6 35 1.020 1.308 13.243 26.788 -99.200 -91.000 TYR 53 0.840 -5.482 13.142 44.835 -99.200 -91.000 TRP 64 1.040 10.688 9.379 44.066 -99.200 -91.000 TRP6 64 1.020 10.268 11.429 42.956 -99.200 -91.000 HIS 67 0.900 7.929 11.410 47.531 -99.200 -91.000 TRP 68 1.040 6.497 12.787 51.226 -99.200 -91.000 TRP6 68 1.020 5.021 14.255 50.086 -99.200 -91.000 PHE 70 1.000 2.658 5.910 43.993 -99.200 -91.000 TYR 73 0.840 -1.416 13.972 47.165 -99.200 -91.000 TYR 77 0.840 4.743 3.546 39.759 -99.200 -91.000 TYR 85 0.840 10.047 5.610 33.409 -99.200 -91.000 HIS 92 0.900 22.830 -1.904 45.278 -99.200 -91.000 PHE 99 1.000 33.910 3.185 56.511 -99.200 -91.000 PHE 113 1.000 19.598 1.213 56.429 -99.200 -91.000 TRP 115 1.040 14.769 1.238 55.494 -99.200 -91.000 TRP6 115 1.020 14.331 3.114 56.868 -99.200 -91.000 TYR 140 0.840 12.345 3.201 61.963 -99.200 -91.000 HIS 144 0.900 9.908 0.256 63.361 -99.200 -91.000 TRP 151 1.040 19.017 -2.610 60.533 -99.200 -91.000 TRP6 151 1.020 17.994 -0.485 60.687 -99.200 -91.000 TYR 167 0.840 22.038 14.555 53.898 -99.200 -91.000 TRP 170 1.040 16.988 12.581 45.382 -99.200 -91.000 TRP6 170 1.020 15.835 14.062 43.939 -99.200 -91.000 TYR 189 0.840 31.150 4.286 64.919 -99.200 -91.000 TRP 202 1.040 26.993 8.215 42.618 -99.200 -91.000 TRP6 202 1.020 27.466 5.901 42.786 -99.200 -91.000 TRP 217 1.040 17.439 5.514 45.169 -99.200 -91.000 TRP6 217 1.020 15.155 5.570 44.545 -99.200 -91.000 HIS 222 0.900 22.290 7.528 41.828 -99.200 -91.000 TYR 225 0.840 25.843 10.857 38.632 -99.200 -91.000 TYR 229 0.840 33.163 8.839 40.327 -99.200 -91.000 TYR 233 0.840 30.777 1.970 43.574 -99.200 -91.000 TYR 252 0.840 -8.124 12.808 39.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2b4mB1 SER 9 HA 0.04 0.03 0.19 -0.75 4.49 3.99 2b4mB1 SER 9 HB2 0.06 -0.06 0.12 -0.04 3.95 4.03 2b4mB1 SER 9 HB3 0.04 0.11 0.08 -0.04 3.93 4.11 2b4mB1 ALA 10 H 0.09 0.21 0.11 -0.55 8.40 8.26 2b4mB1 ALA 10 HA 0.09 0.11 0.34 -0.75 4.34 4.12 2b4mB1 ALA 10 HB3 0.15 0.03 -0.03 -0.04 1.41 1.52 2b4mB1 ALA 11 H 0.19 0.10 -0.09 -0.55 8.40 8.04 2b4mB1 ALA 11 HA -0.11 0.01 0.50 -0.75 4.34 3.98 2b4mB1 ALA 11 HB3 0.09 0.06 0.03 -0.04 1.41 1.55 2b4mB1 GLU 12 H 0.01 0.05 -0.25 -0.55 8.60 7.87 2b4mB1 GLU 12 HA -0.05 0.01 0.36 -0.75 4.29 3.86 2b4mB1 GLU 12 HB2 0.01 0.34 0.13 -0.04 2.09 2.53 2b4mB1 GLU 12 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.94 2b4mB1 GLU 12 HG2 -0.01 -0.03 0.03 -0.04 2.34 2.29 2b4mB1 GLU 12 HG3 0.01 -0.15 0.04 -0.04 2.34 2.21 2b4mB1 GLN 13 H 0.02 0.51 -0.23 -0.55 8.47 8.22 2b4mB1 GLN 13 HA -0.00 0.03 0.25 -0.75 4.36 3.89 2b4mB1 GLN 13 HB2 0.04 0.00 0.10 -0.04 2.15 2.25 2b4mB1 GLN 13 HB3 0.03 -0.05 -0.03 -0.04 2.02 1.94 2b4mB1 GLN 13 HG2 0.02 -0.03 0.01 -0.04 2.40 2.37 2b4mB1 GLN 13 HG3 0.02 0.17 0.02 -0.04 2.39 2.56 2b4mB1 GLN 13 HE21 0.03 -0.13 -0.21 -0.04 6.97 6.63 2b4mB1 GLN 13 HE22 0.03 0.18 -0.27 -0.04 7.69 7.59 2b4mB1 VAL 14 H -0.03 0.31 -0.15 -0.55 8.24 7.82 2b4mB1 VAL 14 HA -0.02 0.32 0.99 -0.75 4.13 4.66 2b4mB1 VAL 14 HB 0.02 0.02 0.19 -0.04 2.12 2.31 2b4mB1 VAL 14 HG13 0.06 0.03 -0.31 -0.04 0.97 0.70 2b4mB1 VAL 14 HG23 0.06 0.00 0.00 -0.04 0.95 0.98 2b4mB1 ASN 15 H -0.14 0.38 -0.14 -0.55 8.53 8.09 2b4mB1 ASN 15 HA -0.19 0.05 0.29 -0.75 4.76 4.17 2b4mB1 ASN 15 HB2 -0.09 0.01 -0.21 -0.04 2.88 2.56 2b4mB1 ASN 15 HB3 -0.11 0.11 0.19 -0.04 2.79 2.93 2b4mB1 ASN 15 HD21 -0.11 -0.05 0.02 -0.04 7.03 6.85 2b4mB1 ASN 15 HD22 -0.19 0.05 0.12 -0.04 7.74 7.68 2b4mB1 LYS 16 H -0.64 0.23 0.00 -0.55 8.42 7.46 2b4mB1 LYS 16 HA -2.75 -0.05 0.26 -0.75 4.32 1.03 2b4mB1 LYS 16 HB2 -0.53 0.20 -0.00 -0.04 1.87 1.49 2b4mB1 LYS 16 HB3 -1.09 -0.06 0.21 -0.04 1.79 0.81 2b4mB1 LYS 16 HG2 -1.08 -0.04 -0.02 -0.04 1.46 0.28 2b4mB1 LYS 16 HG3 -0.54 -0.03 -0.14 -0.04 1.46 0.70 2b4mB1 LYS 16 HD2 -0.26 0.05 -0.09 -0.04 1.69 1.35 2b4mB1 LYS 16 HD3 -0.29 0.02 -0.17 -0.04 1.68 1.19 2b4mB1 LYS 16 HE2 -0.06 0.00 -0.07 -0.04 2.99 2.83 2b4mB1 LYS 16 HE3 -0.14 -0.03 -0.10 -0.04 2.99 2.68 2b4mB1 THR 17 H -0.36 0.15 -0.23 -0.55 8.28 7.29 2b4mB1 THR 17 HA 0.05 0.22 1.03 -0.75 4.39 4.94 2b4mB1 THR 17 HB -0.02 0.08 0.07 -0.04 4.32 4.40 2b4mB1 THR 17 HG23 0.02 -0.04 -0.12 -0.04 1.22 1.04 2b4mB1 ILE 18 H 0.21 0.82 0.41 -0.55 8.25 9.14 2b4mB1 ILE 18 HA 0.16 0.27 0.95 -0.75 4.18 4.81 2b4mB1 ILE 18 HB 0.16 -0.06 0.11 -0.04 1.89 2.06 2b4mB1 ILE 18 HG12 0.13 0.02 -0.11 -0.04 1.49 1.48 2b4mB1 ILE 18 HG13 0.54 -0.02 -0.38 -0.04 1.21 1.30 2b4mB1 ILE 18 HG23 0.08 -0.01 -0.29 -0.04 0.93 0.66 2b4mB1 ILE 18 HD13 -0.03 -0.02 -0.15 -0.04 0.88 0.63 2b4mB1 ILE 19 H 0.06 0.64 0.26 -0.55 8.25 8.66 2b4mB1 ILE 19 HA 0.05 0.10 0.94 -0.75 4.18 4.52 2b4mB1 ILE 19 HB 0.01 -0.06 0.12 -0.04 1.89 1.93 2b4mB1 ILE 19 HG12 0.03 0.03 -0.07 -0.04 1.49 1.45 2b4mB1 ILE 19 HG13 0.01 0.00 -0.04 -0.04 1.21 1.15 2b4mB1 ILE 19 HG23 0.03 -0.00 -0.06 -0.04 0.93 0.85 2b4mB1 ILE 19 HD13 0.03 0.02 -0.09 -0.04 0.88 0.79 2b4mB1 GLY 20 H 0.06 0.72 0.21 -0.55 8.43 8.88 2b4mB1 GLY 20 HA2 0.09 -0.00 0.79 -0.51 4.01 4.38 2b4mB1 GLY 20 HA3 0.08 0.05 0.31 -0.51 4.01 3.93 2b4mB1 ILE 21 H 0.10 0.08 0.00 -0.55 8.25 7.88 2b4mB1 ILE 21 HA 0.14 0.19 0.68 -0.75 4.18 4.44 2b4mB1 ILE 21 HB 0.23 -0.28 0.08 -0.04 1.89 1.88 2b4mB1 ILE 21 HG12 0.07 0.10 -0.03 -0.04 1.49 1.59 2b4mB1 ILE 21 HG13 0.02 0.11 -0.09 -0.04 1.21 1.21 2b4mB1 ILE 21 HG23 0.36 0.07 -0.22 -0.04 0.93 1.10 2b4mB1 ILE 21 HD13 -0.48 -0.03 0.00 -0.04 0.88 0.33 2b4mB1 ASP 22 H 0.20 -0.02 0.05 -0.55 8.40 8.09 2b4mB1 ASP 22 HA 0.09 0.38 0.33 -0.75 4.63 4.67 2b4mB1 ASP 22 HB2 0.09 -0.04 0.04 -0.04 2.71 2.76 2b4mB1 ASP 22 HB3 0.08 0.19 0.18 -0.04 2.70 3.10 2b4mB1 PRO 23 HA 0.04 0.10 0.31 -0.51 4.44 4.39 2b4mB1 PRO 23 HB2 0.03 0.07 -0.00 -0.04 2.28 2.33 2b4mB1 PRO 23 HB3 0.03 0.09 0.13 -0.04 2.02 2.23 2b4mB1 PRO 23 HG2 0.04 -0.00 0.11 -0.04 2.03 2.13 2b4mB1 PRO 23 HG3 0.03 0.12 0.10 -0.04 2.03 2.24 2b4mB1 PRO 23 HD2 0.05 0.07 0.24 -0.04 3.68 4.00 2b4mB1 PRO 23 HD3 0.05 0.22 0.21 -0.04 3.65 4.09 2b4mB1 GLY 24 H 0.07 0.07 -0.20 -0.55 8.43 7.82 2b4mB1 GLY 24 HA2 0.05 0.19 0.48 -0.51 4.01 4.22 2b4mB1 GLY 24 HA3 0.08 0.00 0.33 -0.51 4.01 3.91 2b4mB1 SER 25 H 0.07 0.35 -0.51 -0.55 8.46 7.82 2b4mB1 SER 25 HA 0.14 0.16 0.66 -0.75 4.49 4.70 2b4mB1 SER 25 HB2 -0.15 -0.14 0.11 -0.04 3.95 3.74 2b4mB1 SER 25 HB3 0.24 -0.02 0.02 -0.04 3.93 4.13 2b4mB1 GLY 26 H -0.08 0.12 0.21 -0.55 8.43 8.14 2b4mB1 GLY 26 HA2 -0.03 0.18 0.43 -0.51 4.01 4.08 2b4mB1 GLY 26 HA3 -0.09 0.11 0.46 -0.51 4.01 3.99 2b4mB1 ILE 27 H -0.24 0.04 -0.06 -0.55 8.25 7.44 2b4mB1 ILE 27 HA 0.05 0.13 0.35 -0.75 4.18 3.95 2b4mB1 ILE 27 HB -0.24 -0.01 0.02 -0.04 1.89 1.61 2b4mB1 ILE 27 HG12 0.12 0.02 -0.14 -0.04 1.49 1.44 2b4mB1 ILE 27 HG13 0.17 0.02 -0.01 -0.04 1.21 1.35 2b4mB1 ILE 27 HG23 -0.25 -0.01 -0.14 -0.04 0.93 0.49 2b4mB1 ILE 27 HD13 0.21 0.03 -0.21 -0.04 0.88 0.87 2b4mB1 MET 28 H -0.04 0.16 -0.60 -0.55 8.47 7.45 2b4mB1 MET 28 HA 0.04 0.08 0.47 -0.75 4.52 4.36 2b4mB1 MET 28 HB2 0.01 0.17 0.04 -0.04 2.15 2.34 2b4mB1 MET 28 HB3 0.03 0.08 -0.03 -0.04 2.03 2.07 2b4mB1 MET 28 HG2 0.00 -0.22 -0.19 -0.04 2.63 2.18 2b4mB1 MET 28 HG3 0.04 0.21 -0.38 -0.04 2.56 2.40 2b4mB1 MET 28 HE3 0.05 0.08 -0.19 -0.04 2.10 2.00 2b4mB1 SER 29 H -0.02 0.35 -0.02 -0.55 8.46 8.23 2b4mB1 SER 29 HA -0.03 0.09 0.58 -0.75 4.49 4.38 2b4mB1 SER 29 HB2 -0.04 0.09 0.20 -0.04 3.95 4.16 2b4mB1 SER 29 HB3 -0.05 0.00 0.00 -0.04 3.93 3.84 2b4mB1 LEU 30 H -0.03 0.57 -0.02 -0.55 8.37 8.35 2b4mB1 LEU 30 HA -0.13 0.10 0.43 -0.75 4.35 3.99 2b4mB1 LEU 30 HB2 0.08 -0.03 0.08 -0.04 1.64 1.73 2b4mB1 LEU 30 HB3 -0.12 -0.03 -0.08 -0.04 1.64 1.36 2b4mB1 LEU 30 HG -0.02 0.07 0.03 -0.04 1.64 1.69 2b4mB1 LEU 30 HD13 0.12 -0.05 -0.19 -0.04 0.93 0.77 2b4mB1 LEU 30 HD23 -0.04 0.01 0.02 -0.04 0.89 0.83 2b4mB1 THR 31 H 0.01 0.39 -0.38 -0.55 8.28 7.76 2b4mB1 THR 31 HA -0.11 -0.02 0.44 -0.75 4.39 3.95 2b4mB1 THR 31 HB 0.05 0.12 0.09 -0.04 4.32 4.54 2b4mB1 THR 31 HG23 0.08 -0.01 -0.12 -0.04 1.22 1.12 2b4mB1 ASP 32 H -0.03 0.46 -0.23 -0.55 8.40 8.06 2b4mB1 ASP 32 HA -0.01 0.02 0.42 -0.75 4.63 4.30 2b4mB1 ASP 32 HB2 -0.02 0.12 0.28 -0.04 2.71 3.05 2b4mB1 ASP 32 HB3 -0.03 0.03 0.04 -0.04 2.70 2.70 2b4mB1 LYS 33 H -0.09 0.51 -0.21 -0.55 8.42 8.08 2b4mB1 LYS 33 HA -0.06 0.03 0.40 -0.75 4.32 3.94 2b4mB1 LYS 33 HB2 -0.09 -0.01 0.09 -0.04 1.87 1.83 2b4mB1 LYS 33 HB3 -0.15 0.17 0.13 -0.04 1.79 1.90 2b4mB1 LYS 33 HG2 -0.09 -0.06 -0.09 -0.04 1.46 1.18 2b4mB1 LYS 33 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.36 2b4mB1 LYS 33 HD2 -0.11 0.19 0.09 -0.04 1.69 1.82 2b4mB1 LYS 33 HD3 -0.08 -0.02 0.03 -0.04 1.68 1.56 2b4mB1 LYS 33 HE2 -0.06 -0.02 0.01 -0.04 2.99 2.88 2b4mB1 LYS 33 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 2b4mB1 ALA 34 H -0.19 0.45 -0.24 -0.55 8.40 7.87 2b4mB1 ALA 34 HA 0.02 -0.05 0.37 -0.75 4.34 3.93 2b4mB1 ALA 34 HB3 -0.22 0.02 0.09 -0.04 1.41 1.25 2b4mB1 MET 35 H -0.04 0.76 -0.00 -0.55 8.47 8.65 2b4mB1 MET 35 HA -0.05 -0.02 0.29 -0.75 4.52 3.98 2b4mB1 MET 35 HB2 0.01 0.13 0.01 -0.04 2.15 2.25 2b4mB1 MET 35 HB3 0.01 0.02 -0.08 -0.04 2.03 1.94 2b4mB1 MET 35 HG2 -0.05 -0.10 -0.04 -0.04 2.63 2.40 2b4mB1 MET 35 HG3 -0.00 0.32 -0.04 -0.04 2.56 2.80 2b4mB1 MET 35 HE3 0.05 -0.01 -0.09 -0.04 2.10 2.01 2b4mB1 LYS 36 H -0.01 0.45 -0.50 -0.55 8.42 7.80 2b4mB1 LYS 36 HA -0.00 -0.01 0.51 -0.75 4.32 4.06 2b4mB1 LYS 36 HB2 -0.03 0.15 0.17 -0.04 1.87 2.11 2b4mB1 LYS 36 HB3 -0.03 -0.06 0.02 -0.04 1.79 1.69 2b4mB1 LYS 36 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 2b4mB1 LYS 36 HG3 -0.01 0.19 0.03 -0.04 1.46 1.62 2b4mB1 LYS 36 HD2 -0.03 -0.02 -0.05 -0.04 1.69 1.55 2b4mB1 LYS 36 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2b4mB1 LYS 36 HE2 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2b4mB1 LYS 36 HE3 -0.01 -0.00 -0.03 -0.04 2.99 2.91 2b4mB1 ASP 37 H -0.01 0.50 -0.05 -0.55 8.40 8.29 2b4mB1 ASP 37 HA -0.11 0.06 0.48 -0.75 4.63 4.31 2b4mB1 ASP 37 HB2 -0.05 0.02 0.17 -0.04 2.71 2.81 2b4mB1 ASP 37 HB3 -0.33 -0.10 0.03 -0.04 2.70 2.25 2b4mB1 TYR 38 H 0.11 0.39 -0.22 -0.55 8.29 8.02 2b4mB1 TYR 38 HA -0.05 0.14 0.66 -0.75 4.56 4.56 2b4mB1 TYR 38 HB2 -0.12 0.06 -0.06 -0.04 3.06 2.90 2b4mB1 TYR 38 HB3 -0.10 -0.01 0.01 -0.04 2.98 2.84 2b4mB1 TYR 38 HD2 -0.07 0.17 -0.05 -0.04 7.15 7.16 2b4mB1 TYR 38 HE2 -0.03 -0.07 -0.01 -0.04 6.85 6.70 2b4mB1 ASP 39 H 0.01 0.22 -0.48 -0.55 8.40 7.60 2b4mB1 ASP 39 HA 0.02 0.04 0.34 -0.75 4.63 4.27 2b4mB1 ASP 39 HB2 0.03 0.15 0.02 -0.04 2.71 2.86 2b4mB1 ASP 39 HB3 0.03 -0.05 0.21 -0.04 2.70 2.85 2b4mB1 LEU 40 H 0.02 0.81 0.10 -0.55 8.37 8.74 2b4mB1 LEU 40 HA 0.07 0.24 0.81 -0.75 4.35 4.72 2b4mB1 LEU 40 HB2 -0.11 -0.03 0.12 -0.04 1.64 1.58 2b4mB1 LEU 40 HB3 -0.37 -0.05 0.14 -0.04 1.64 1.32 2b4mB1 LEU 40 HG -0.11 0.01 -0.43 -0.04 1.64 1.07 2b4mB1 LEU 40 HD13 -0.51 -0.02 -0.12 -0.04 0.93 0.23 2b4mB1 LEU 40 HD23 -0.53 0.03 -0.21 -0.04 0.89 0.13 2b4mB1 ASN 41 H 0.08 0.19 -0.33 -0.55 8.53 7.93 2b4mB1 ASN 41 HA 0.09 0.11 0.18 -0.75 4.76 4.39 2b4mB1 ASN 41 HB2 0.05 0.01 0.03 -0.04 2.88 2.93 2b4mB1 ASN 41 HB3 0.05 0.03 0.12 -0.04 2.79 2.95 2b4mB1 ASN 41 HD21 0.02 -0.01 -0.10 -0.04 7.03 6.90 2b4mB1 ASN 41 HD22 0.04 0.05 -0.05 -0.04 7.74 7.74 2b4mB1 ASP 42 H 0.21 0.04 -0.51 -0.55 8.40 7.58 2b4mB1 ASP 42 HA 0.07 0.19 0.83 -0.75 4.63 4.97 2b4mB1 ASP 42 HB2 0.03 0.01 0.11 -0.04 2.71 2.82 2b4mB1 ASP 42 HB3 0.07 -0.03 -0.00 -0.04 2.70 2.70 2b4mB1 TRP 43 H 0.42 0.43 -0.01 -0.55 7.97 8.27 2b4mB1 TRP 43 HA 0.01 0.22 0.75 -0.75 4.62 4.84 2b4mB1 TRP 43 HB2 0.01 0.20 0.12 -0.04 3.23 3.53 2b4mB1 TRP 43 HB3 0.01 -0.05 -0.11 -0.04 3.23 3.04 2b4mB1 TRP 43 HD1 0.01 -0.12 -0.09 -0.04 7.22 6.98 2b4mB1 TRP 43 HE1 0.01 0.14 -0.04 -0.04 10.20 10.27 2b4mB1 TRP 43 HE3 0.00 0.05 -0.45 -0.04 7.59 7.16 2b4mB1 TRP 43 HZ2 -0.00 -0.00 -0.05 -0.04 7.44 7.34 2b4mB1 TRP 43 HZ3 -0.01 0.14 -0.26 -0.04 7.13 6.96 2b4mB1 TRP 43 HH2 -0.01 0.03 -0.22 -0.04 7.19 6.95 2b4mB1 THR 44 H 0.10 0.83 0.41 -0.55 8.28 9.07 2b4mB1 THR 44 HA 0.09 0.11 0.86 -0.75 4.39 4.70 2b4mB1 THR 44 HB 0.01 0.07 0.20 -0.04 4.32 4.56 2b4mB1 THR 44 HG23 0.03 -0.04 -0.19 -0.04 1.22 0.99 2b4mB1 LEU 45 H 0.09 0.22 0.06 -0.55 8.37 8.19 2b4mB1 LEU 45 HA 0.11 0.21 0.97 -0.75 4.35 4.89 2b4mB1 LEU 45 HB2 0.09 0.00 -0.05 -0.04 1.64 1.65 2b4mB1 LEU 45 HB3 0.07 0.00 0.10 -0.04 1.64 1.77 2b4mB1 LEU 45 HG 0.06 0.00 -0.39 -0.04 1.64 1.28 2b4mB1 LEU 45 HD13 0.08 -0.00 -0.16 -0.04 0.93 0.81 2b4mB1 LEU 45 HD23 0.05 -0.03 -0.10 -0.04 0.89 0.77 2b4mB1 ILE 46 H 0.07 0.72 0.24 -0.55 8.25 8.74 2b4mB1 ILE 46 HA 0.04 0.06 0.69 -0.75 4.18 4.22 2b4mB1 ILE 46 HB 0.05 -0.05 0.25 -0.04 1.89 2.09 2b4mB1 ILE 46 HG12 0.04 0.05 -0.04 -0.04 1.49 1.51 2b4mB1 ILE 46 HG13 0.03 0.00 -0.02 -0.04 1.21 1.18 2b4mB1 ILE 46 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.75 2b4mB1 ILE 46 HD13 0.02 0.01 -0.03 -0.04 0.88 0.84 2b4mB1 SER 47 H 0.04 0.17 0.20 -0.55 8.46 8.33 2b4mB1 SER 47 HA 0.06 0.13 0.66 -0.75 4.49 4.59 2b4mB1 SER 47 HB2 0.04 -0.00 0.15 -0.04 3.95 4.10 2b4mB1 SER 47 HB3 0.05 -0.02 0.03 -0.04 3.93 3.95 2b4mB1 ALA 48 H 0.08 0.41 -0.32 -0.55 8.40 8.02 2b4mB1 ALA 48 HA 0.05 0.15 0.50 -0.75 4.34 4.29 2b4mB1 ALA 48 HB3 0.07 0.07 -0.01 -0.04 1.41 1.50 2b4mB1 SER 49 H 0.10 0.38 0.22 -0.55 8.46 8.62 2b4mB1 SER 49 HA 0.15 -0.02 0.35 -0.75 4.49 4.22 2b4mB1 SER 49 HB2 0.09 -0.09 0.21 -0.04 3.95 4.11 2b4mB1 SER 49 HB3 0.07 0.26 0.13 -0.04 3.93 4.35 2b4mB1 SER 50 H 0.28 0.17 0.19 -0.55 8.46 8.55 2b4mB1 SER 50 HA 0.36 0.14 0.60 -0.75 4.49 4.83 2b4mB1 SER 50 HB2 0.41 0.00 0.26 -0.04 3.95 4.59 2b4mB1 SER 50 HB3 0.39 0.10 0.12 -0.04 3.93 4.49 2b4mB1 ALA 51 H 0.19 0.13 0.05 -0.55 8.40 8.22 2b4mB1 ALA 51 HA 0.22 0.10 0.36 -0.75 4.34 4.27 2b4mB1 ALA 51 HB3 0.12 0.04 0.08 -0.04 1.41 1.61 2b4mB1 ALA 52 H 0.11 -0.04 -0.43 -0.55 8.40 7.50 2b4mB1 ALA 52 HA 0.08 0.14 0.40 -0.75 4.34 4.20 2b4mB1 ALA 52 HB3 0.07 -0.01 0.03 -0.04 1.41 1.46 2b4mB1 MET 53 H 0.11 0.45 -0.00 -0.55 8.47 8.47 2b4mB1 MET 53 HA 0.04 0.10 0.51 -0.75 4.52 4.42 2b4mB1 MET 53 HB2 0.08 0.13 0.12 -0.04 2.15 2.44 2b4mB1 MET 53 HB3 0.09 -0.02 0.19 -0.04 2.03 2.25 2b4mB1 MET 53 HG2 -0.00 -0.01 -0.03 -0.04 2.63 2.55 2b4mB1 MET 53 HG3 0.05 0.04 -0.21 -0.04 2.56 2.40 2b4mB1 MET 53 HE3 -0.12 -0.02 -0.02 -0.04 2.10 1.90 2b4mB1 THR 54 H 0.09 0.58 0.01 -0.55 8.28 8.40 2b4mB1 THR 54 HA -0.05 0.06 0.45 -0.75 4.39 4.09 2b4mB1 THR 54 HB 0.30 0.01 0.04 -0.04 4.32 4.63 2b4mB1 THR 54 HG23 -0.12 0.02 0.02 -0.04 1.22 1.11 2b4mB1 ALA 55 H 0.11 0.31 -0.30 -0.55 8.40 7.97 2b4mB1 ALA 55 HA 0.11 0.07 0.59 -0.75 4.34 4.35 2b4mB1 ALA 55 HB3 0.08 0.05 0.11 -0.04 1.41 1.61 2b4mB1 THR 56 H 0.04 0.43 -0.08 -0.55 8.28 8.12 2b4mB1 THR 56 HA 0.03 0.04 0.48 -0.75 4.39 4.18 2b4mB1 THR 56 HB 0.01 0.07 0.15 -0.04 4.32 4.51 2b4mB1 THR 56 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 2b4mB1 LEU 57 H -0.03 0.53 -0.21 -0.55 8.37 8.12 2b4mB1 LEU 57 HA -0.09 0.05 0.43 -0.75 4.35 3.98 2b4mB1 LEU 57 HB2 -0.18 0.01 0.05 -0.04 1.64 1.48 2b4mB1 LEU 57 HB3 -0.19 0.08 0.13 -0.04 1.64 1.63 2b4mB1 LEU 57 HG -0.78 0.03 -0.26 -0.04 1.64 0.59 2b4mB1 LEU 57 HD13 -0.25 -0.01 -0.06 -0.04 0.93 0.57 2b4mB1 LEU 57 HD23 -0.49 -0.02 -0.09 -0.04 0.89 0.25 2b4mB1 LYS 58 H 0.01 0.39 -0.28 -0.55 8.42 7.98 2b4mB1 LYS 58 HA 0.09 0.00 0.38 -0.75 4.32 4.04 2b4mB1 LYS 58 HB2 0.22 0.01 0.15 -0.04 1.87 2.21 2b4mB1 LYS 58 HB3 0.11 0.13 0.22 -0.04 1.79 2.21 2b4mB1 LYS 58 HG2 0.11 0.01 -0.10 -0.04 1.46 1.44 2b4mB1 LYS 58 HG3 0.18 -0.04 0.00 -0.04 1.46 1.56 2b4mB1 LYS 58 HD2 0.18 -0.01 0.01 -0.04 1.69 1.83 2b4mB1 LYS 58 HD3 0.14 -0.02 0.02 -0.04 1.68 1.78 2b4mB1 LYS 58 HE2 0.05 -0.00 -0.01 -0.04 2.99 2.99 2b4mB1 LYS 58 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 2b4mB1 LYS 59 H 0.05 0.48 -0.08 -0.55 8.42 8.32 2b4mB1 LYS 59 HA 0.06 -0.00 0.37 -0.75 4.32 3.99 2b4mB1 LYS 59 HB2 0.04 0.08 0.18 -0.04 1.87 2.13 2b4mB1 LYS 59 HB3 0.03 0.02 -0.04 -0.04 1.79 1.76 2b4mB1 LYS 59 HG2 0.04 -0.02 0.05 -0.04 1.46 1.48 2b4mB1 LYS 59 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 2b4mB1 LYS 59 HD2 0.02 0.02 -0.01 -0.04 1.69 1.69 2b4mB1 LYS 59 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.63 2b4mB1 LYS 59 HE2 0.03 0.03 0.02 -0.04 2.99 3.02 2b4mB1 LYS 59 HE3 0.03 -0.02 -0.01 -0.04 2.99 2.94 2b4mB1 SER 60 H 0.04 0.46 -0.21 -0.55 8.46 8.21 2b4mB1 SER 60 HA 0.04 -0.00 0.34 -0.75 4.49 4.12 2b4mB1 SER 60 HB2 0.04 0.02 0.07 -0.04 3.95 4.03 2b4mB1 SER 60 HB3 0.06 0.18 -0.07 -0.04 3.93 4.06 2b4mB1 TYR 61 H 0.16 0.58 -0.12 -0.55 8.29 8.35 2b4mB1 TYR 61 HA 0.22 0.01 0.50 -0.75 4.56 4.54 2b4mB1 TYR 61 HB2 -0.13 0.15 0.13 -0.04 3.06 3.17 2b4mB1 TYR 61 HB3 0.13 0.03 0.14 -0.04 2.98 3.24 2b4mB1 TYR 61 HD2 0.05 0.03 -0.08 -0.04 7.15 7.11 2b4mB1 TYR 61 HE2 0.09 0.02 -0.00 -0.04 6.85 6.91 2b4mB1 ASP 62 H 0.21 0.54 -0.00 -0.55 8.40 8.60 2b4mB1 ASP 62 HA 0.12 -0.01 0.35 -0.75 4.63 4.34 2b4mB1 ASP 62 HB2 0.07 0.13 0.12 -0.04 2.71 3.00 2b4mB1 ASP 62 HB3 0.06 -0.06 0.03 -0.04 2.70 2.70 2b4mB1 ARG 63 H 0.02 0.35 -0.28 -0.55 8.46 8.00 2b4mB1 ARG 63 HA -0.04 0.05 0.49 -0.75 4.34 4.08 2b4mB1 ARG 63 HB2 0.00 0.14 0.11 -0.04 1.90 2.11 2b4mB1 ARG 63 HB3 -0.02 -0.02 -0.00 -0.04 1.80 1.71 2b4mB1 ARG 63 HG2 -0.01 -0.03 0.03 -0.04 1.67 1.62 2b4mB1 ARG 63 HG3 -0.00 -0.03 -0.01 -0.04 1.67 1.58 2b4mB1 ARG 63 HD2 0.01 -0.02 -0.05 -0.04 3.22 3.12 2b4mB1 ARG 63 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.11 2b4mB1 LYS 64 H -0.19 0.45 -0.54 -0.55 8.42 7.59 2b4mB1 LYS 64 HA -0.85 0.02 0.32 -0.75 4.32 3.05 2b4mB1 LYS 64 HB2 -0.26 0.12 0.25 -0.04 1.87 1.94 2b4mB1 LYS 64 HB3 -0.59 -0.11 0.19 -0.04 1.79 1.24 2b4mB1 LYS 64 HG2 -0.31 0.13 -0.12 -0.04 1.46 1.12 2b4mB1 LYS 64 HG3 -0.24 -0.05 -0.04 -0.04 1.46 1.08 2b4mB1 LYS 64 HD2 -0.54 -0.07 0.04 -0.04 1.69 1.08 2b4mB1 LYS 64 HD3 -0.85 0.03 0.06 -0.04 1.68 0.88 2b4mB1 LYS 64 HE2 -0.19 0.05 0.02 -0.04 2.99 2.82 2b4mB1 LYS 64 HE3 -0.17 -0.02 0.01 -0.04 2.99 2.77 2b4mB1 LYS 65 H -0.03 0.62 -0.01 -0.55 8.42 8.45 2b4mB1 LYS 65 HA 0.01 0.14 0.68 -0.75 4.32 4.40 2b4mB1 LYS 65 HB2 0.00 -0.04 -0.00 -0.04 1.87 1.79 2b4mB1 LYS 65 HB3 0.04 -0.13 0.10 -0.04 1.79 1.75 2b4mB1 LYS 65 HG2 0.02 0.16 -0.07 -0.04 1.46 1.53 2b4mB1 LYS 65 HG3 0.01 0.02 0.07 -0.04 1.46 1.52 2b4mB1 LYS 65 HD2 0.00 -0.03 -0.02 -0.04 1.69 1.60 2b4mB1 LYS 65 HD3 0.01 -0.08 -0.04 -0.04 1.68 1.53 2b4mB1 LYS 65 HE2 0.00 0.05 0.00 -0.04 2.99 3.01 2b4mB1 LYS 65 HE3 -0.00 0.03 0.01 -0.04 2.99 2.99 2b4mB1 PRO 66 HA 0.12 -0.03 0.49 -0.51 4.44 4.52 2b4mB1 PRO 66 HB2 0.04 -0.01 -0.14 -0.04 2.28 2.13 2b4mB1 PRO 66 HB3 0.07 -0.04 0.04 -0.04 2.02 2.05 2b4mB1 PRO 66 HG2 0.03 0.30 0.14 -0.04 2.03 2.46 2b4mB1 PRO 66 HG3 0.04 -0.02 0.10 -0.04 2.03 2.11 2b4mB1 PRO 66 HD2 0.03 0.07 0.26 -0.04 3.68 4.00 2b4mB1 PRO 66 HD3 0.06 0.21 0.20 -0.04 3.65 4.08 2b4mB1 ILE 67 H -0.03 0.20 0.22 -0.55 8.25 8.09 2b4mB1 ILE 67 HA 0.02 0.14 0.66 -0.75 4.18 4.24 2b4mB1 ILE 67 HB 0.01 0.13 -0.19 -0.04 1.89 1.80 2b4mB1 ILE 67 HG12 -0.04 -0.09 -0.29 -0.04 1.49 1.02 2b4mB1 ILE 67 HG13 -0.00 0.01 -0.01 -0.04 1.21 1.16 2b4mB1 ILE 67 HG23 -0.04 0.01 -0.02 -0.04 0.93 0.84 2b4mB1 ILE 67 HD13 -0.03 -0.01 -0.15 -0.04 0.88 0.65 2b4mB1 ILE 68 H 0.04 0.26 0.15 -0.55 8.25 8.15 2b4mB1 ILE 68 HA -0.04 0.29 0.98 -0.75 4.18 4.66 2b4mB1 ILE 68 HB 0.14 0.08 0.25 -0.04 1.89 2.32 2b4mB1 ILE 68 HG12 0.03 0.04 -0.12 -0.04 1.49 1.40 2b4mB1 ILE 68 HG13 0.09 -0.05 -0.31 -0.04 1.21 0.90 2b4mB1 ILE 68 HG23 -0.00 -0.02 -0.14 -0.04 0.93 0.73 2b4mB1 ILE 68 HD13 0.26 -0.00 -0.10 -0.04 0.88 0.99 2b4mB1 ILE 69 H -0.09 0.56 0.23 -0.55 8.25 8.40 2b4mB1 ILE 69 HA -0.01 0.33 0.99 -0.75 4.18 4.73 2b4mB1 ILE 69 HB -0.10 -0.02 0.05 -0.04 1.89 1.78 2b4mB1 ILE 69 HG12 -0.21 0.11 -0.08 -0.04 1.49 1.27 2b4mB1 ILE 69 HG13 -0.18 -0.15 -0.20 -0.04 1.21 0.64 2b4mB1 ILE 69 HG23 -0.10 0.00 -0.09 -0.04 0.93 0.70 2b4mB1 ILE 69 HD13 -0.37 -0.01 -0.23 -0.04 0.88 0.23 2b4mB1 THR 70 H 0.03 0.39 0.23 -0.55 8.28 8.39 2b4mB1 THR 70 HA 0.04 0.25 0.85 -0.75 4.39 4.78 2b4mB1 THR 70 HB 0.16 -0.02 -0.04 -0.04 4.32 4.38 2b4mB1 THR 70 HG23 0.10 0.03 -0.13 -0.04 1.22 1.17 2b4mB1 GLY 71 H -0.00 0.61 0.16 -0.55 8.43 8.65 2b4mB1 GLY 71 HA2 -0.42 0.10 0.79 -0.51 4.01 3.97 2b4mB1 GLY 71 HA3 -0.19 0.05 0.15 -0.51 4.01 3.51 2b4mB1 TRP 72 H -0.79 0.22 0.13 -0.55 7.97 6.98 2b4mB1 TRP 72 HA 0.14 0.24 0.80 -0.75 4.62 5.04 2b4mB1 TRP 72 HB2 0.23 0.03 0.02 -0.04 3.23 3.47 2b4mB1 TRP 72 HB3 -0.02 -0.01 -0.01 -0.04 3.23 3.15 2b4mB1 TRP 72 HD1 0.23 0.12 -0.27 -0.04 7.22 7.26 2b4mB1 TRP 72 HE1 0.27 -0.09 0.02 -0.04 10.20 10.36 2b4mB1 TRP 72 HE3 -0.16 0.01 -0.42 -0.04 7.59 6.98 2b4mB1 TRP 72 HZ2 -0.01 -0.09 0.06 -0.04 7.44 7.35 2b4mB1 TRP 72 HZ3 -0.17 0.19 0.00 -0.04 7.13 7.12 2b4mB1 TRP 72 HH2 -0.11 -0.05 0.03 -0.04 7.19 7.01 2b4mB1 THR 73 H 0.28 0.59 0.21 -0.55 8.28 8.81 2b4mB1 THR 73 HA -0.18 0.08 0.23 -0.75 4.39 3.76 2b4mB1 THR 73 HB -0.01 -0.12 0.28 -0.04 4.32 4.43 2b4mB1 THR 73 HG23 -0.21 0.02 -0.06 -0.04 1.22 0.93 2b4mB1 PRO 74 HA 0.08 0.07 0.44 -0.51 4.44 4.53 2b4mB1 PRO 74 HB2 0.47 -0.05 0.16 -0.04 2.28 2.82 2b4mB1 PRO 74 HB3 0.12 0.05 0.09 -0.04 2.02 2.24 2b4mB1 PRO 74 HG2 -0.18 0.03 0.02 -0.04 2.03 1.86 2b4mB1 PRO 74 HG3 -0.05 0.10 0.05 -0.04 2.03 2.09 2b4mB1 PRO 74 HD2 0.39 0.07 0.06 -0.04 3.68 4.17 2b4mB1 PRO 74 HD3 0.04 0.02 0.25 -0.04 3.65 3.92 2b4mB1 HIS 75 H 0.10 0.57 0.52 -0.55 8.41 9.05 2b4mB1 HIS 75 HA 0.02 -0.03 0.55 -0.75 4.63 4.41 2b4mB1 HIS 75 HB2 -0.41 0.09 -0.44 -0.04 3.26 2.46 2b4mB1 HIS 75 HB3 -0.44 0.08 0.00 -0.04 3.20 2.79 2b4mB1 HIS 75 HD2 0.59 -0.03 0.07 -0.04 6.97 7.56 2b4mB1 HIS 75 HE1 -2.31 0.10 0.00 -0.04 7.75 5.51 2b4mB1 TRP 76 H -0.58 0.15 0.11 -0.55 7.97 7.11 2b4mB1 TRP 76 HA 0.03 0.13 0.42 -0.75 4.62 4.45 2b4mB1 TRP 76 HB2 -0.01 0.07 0.08 -0.04 3.23 3.33 2b4mB1 TRP 76 HB3 -0.04 -0.01 -0.02 -0.04 3.23 3.12 2b4mB1 TRP 76 HD1 -0.16 -0.04 -0.01 -0.04 7.22 6.97 2b4mB1 TRP 76 HE1 -0.02 -0.03 0.03 -0.04 10.20 10.14 2b4mB1 TRP 76 HE3 0.04 -0.06 -0.45 -0.04 7.59 7.09 2b4mB1 TRP 76 HZ2 0.17 -0.03 -0.02 -0.04 7.44 7.52 2b4mB1 TRP 76 HZ3 0.18 0.08 -0.07 -0.04 7.13 7.28 2b4mB1 TRP 76 HH2 0.14 0.04 -0.05 -0.04 7.19 7.28 2b4mB1 MET 77 H 0.03 0.04 -0.44 -0.55 8.47 7.55 2b4mB1 MET 77 HA 0.18 0.09 0.34 -0.75 4.52 4.37 2b4mB1 MET 77 HB2 -0.39 0.09 -0.04 -0.04 2.15 1.76 2b4mB1 MET 77 HB3 -0.72 -0.04 0.04 -0.04 2.03 1.27 2b4mB1 MET 77 HG2 -0.65 -0.10 -0.02 -0.04 2.63 1.82 2b4mB1 MET 77 HG3 -0.29 0.09 -0.10 -0.04 2.56 2.21 2b4mB1 MET 77 HE3 -2.27 0.05 0.07 -0.04 2.10 -0.09 2b4mB1 PHE 78 H 0.23 0.24 -0.16 -0.55 8.34 8.10 2b4mB1 PHE 78 HA -0.03 0.19 0.62 -0.75 4.62 4.65 2b4mB1 PHE 78 HB2 -0.04 0.06 0.10 -0.04 3.15 3.23 2b4mB1 PHE 78 HB3 -0.02 0.04 0.08 -0.04 3.06 3.11 2b4mB1 PHE 78 HD2 -0.15 0.06 -0.02 -0.04 7.28 7.13 2b4mB1 PHE 78 HE2 -0.34 -0.03 -0.36 -0.04 7.38 6.61 2b4mB1 PHE 78 HZ -1.03 -0.01 -0.35 -0.04 7.32 5.89 2b4mB1 SER 79 H 0.18 0.22 -0.44 -0.55 8.46 7.87 2b4mB1 SER 79 HA 0.08 0.16 0.72 -0.75 4.49 4.70 2b4mB1 SER 79 HB2 0.14 0.04 0.14 -0.04 3.95 4.23 2b4mB1 SER 79 HB3 0.07 0.01 0.01 -0.04 3.93 3.97 2b4mB1 ARG 80 H 0.11 0.36 0.13 -0.55 8.46 8.51 2b4mB1 ARG 80 HA -0.19 0.07 0.48 -0.75 4.34 3.95 2b4mB1 ARG 80 HB2 -0.08 -0.05 0.08 -0.04 1.90 1.81 2b4mB1 ARG 80 HB3 -0.14 -0.02 0.06 -0.04 1.80 1.66 2b4mB1 ARG 80 HG2 -0.80 -0.03 -0.05 -0.04 1.67 0.74 2b4mB1 ARG 80 HG3 -0.83 0.04 0.06 -0.04 1.67 0.90 2b4mB1 ARG 80 HD2 -0.24 0.01 0.01 -0.04 3.22 2.96 2b4mB1 ARG 80 HD3 -0.22 0.01 0.03 -0.04 3.22 3.00 2b4mB1 TYR 81 H -0.05 0.22 -0.45 -0.55 8.29 7.46 2b4mB1 TYR 81 HA -0.28 0.17 0.89 -0.75 4.56 4.58 2b4mB1 TYR 81 HB2 -0.35 0.08 -0.07 -0.04 3.06 2.68 2b4mB1 TYR 81 HB3 -0.61 -0.02 -0.12 -0.04 2.98 2.18 2b4mB1 TYR 81 HD2 -1.05 0.06 -0.02 -0.04 7.15 6.10 2b4mB1 TYR 81 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 2b4mB1 LYS 82 H 0.26 0.16 0.07 -0.55 8.42 8.36 2b4mB1 LYS 82 HA 0.08 0.18 0.76 -0.75 4.32 4.59 2b4mB1 LYS 82 HB2 0.28 -0.04 0.23 -0.04 1.87 2.30 2b4mB1 LYS 82 HB3 0.11 0.00 0.10 -0.04 1.79 1.97 2b4mB1 LYS 82 HG2 0.09 0.06 0.02 -0.04 1.46 1.60 2b4mB1 LYS 82 HG3 0.15 0.02 0.03 -0.04 1.46 1.61 2b4mB1 LYS 82 HD2 0.12 -0.01 0.02 -0.04 1.69 1.78 2b4mB1 LYS 82 HD3 0.08 -0.00 0.01 -0.04 1.68 1.73 2b4mB1 LYS 82 HE2 0.06 0.01 -0.00 -0.04 2.99 3.02 2b4mB1 LYS 82 HE3 0.07 0.01 -0.00 -0.04 2.99 3.03 2b4mB1 LEU 83 H -0.06 0.33 0.12 -0.55 8.37 8.22 2b4mB1 LEU 83 HA -0.15 0.11 0.89 -0.75 4.35 4.45 2b4mB1 LEU 83 HB2 -1.20 -0.02 -0.11 -0.04 1.64 0.27 2b4mB1 LEU 83 HB3 -0.69 -0.01 -0.08 -0.04 1.64 0.82 2b4mB1 LEU 83 HG -0.27 -0.04 -0.46 -0.04 1.64 0.83 2b4mB1 LEU 83 HD13 -0.80 -0.02 -0.32 -0.04 0.93 -0.25 2b4mB1 LEU 83 HD23 -0.29 -0.01 -0.29 -0.04 0.89 0.26 2b4mB1 LYS 84 H -0.18 0.61 0.25 -0.55 8.42 8.54 2b4mB1 LYS 84 HA 0.14 0.04 0.58 -0.75 4.32 4.33 2b4mB1 LYS 84 HB2 0.04 0.03 0.03 -0.04 1.87 1.93 2b4mB1 LYS 84 HB3 0.02 0.04 -0.18 -0.04 1.79 1.64 2b4mB1 LYS 84 HG2 -0.07 0.02 -0.34 -0.04 1.46 1.03 2b4mB1 LYS 84 HG3 -0.05 -0.10 -0.26 -0.04 1.46 1.01 2b4mB1 LYS 84 HD2 -0.00 0.02 -0.09 -0.04 1.69 1.57 2b4mB1 LYS 84 HD3 -0.01 -0.06 -0.11 -0.04 1.68 1.46 2b4mB1 LYS 84 HE2 -0.07 -0.06 -0.23 -0.04 2.99 2.59 2b4mB1 LYS 84 HE3 -0.06 0.01 -0.09 -0.04 2.99 2.81 2b4mB1 TYR 85 H 0.17 0.10 0.08 -0.55 8.29 8.09 2b4mB1 TYR 85 HA 0.01 0.20 0.87 -0.75 4.56 4.89 2b4mB1 TYR 85 HB2 -0.02 -0.04 0.03 -0.04 3.06 2.99 2b4mB1 TYR 85 HB3 -0.04 0.14 -0.14 -0.04 2.98 2.90 2b4mB1 TYR 85 HD2 -0.08 0.06 -0.17 -0.04 7.15 6.91 2b4mB1 TYR 85 HE2 -0.26 -0.01 -0.27 -0.04 6.85 6.26 2b4mB1 LEU 86 H 0.04 0.59 0.21 -0.55 8.37 8.67 2b4mB1 LEU 86 HA 0.00 0.37 0.59 -0.75 4.35 4.56 2b4mB1 LEU 86 HB2 -0.04 -0.04 -0.01 -0.04 1.64 1.50 2b4mB1 LEU 86 HB3 -0.07 -0.20 -0.47 -0.04 1.64 0.87 2b4mB1 LEU 86 HG -0.04 0.05 -0.42 -0.04 1.64 1.18 2b4mB1 LEU 86 HD13 -0.05 -0.01 -0.34 -0.04 0.93 0.48 2b4mB1 LEU 86 HD23 -0.10 0.02 -0.26 -0.04 0.89 0.51 2b4mB1 ASP 87 H 0.00 0.64 0.46 -0.55 8.40 8.96 2b4mB1 ASP 87 HA 0.02 0.06 0.39 -0.75 4.63 4.34 2b4mB1 ASP 87 HB2 0.01 -0.10 0.20 -0.04 2.71 2.78 2b4mB1 ASP 87 HB3 0.02 -0.03 0.01 -0.04 2.70 2.67 2b4mB1 ASP 88 H 0.02 0.21 0.11 -0.55 8.40 8.20 2b4mB1 ASP 88 HA 0.12 0.13 0.90 -0.75 4.63 5.03 2b4mB1 ASP 88 HB2 0.10 0.14 0.07 -0.04 2.71 2.97 2b4mB1 ASP 88 HB3 0.08 0.08 0.26 -0.04 2.70 3.07 2b4mB1 PRO 89 HA 0.05 0.15 0.50 -0.51 4.44 4.62 2b4mB1 PRO 89 HB2 0.05 0.11 -0.01 -0.04 2.28 2.38 2b4mB1 PRO 89 HB3 0.05 0.05 0.08 -0.04 2.02 2.16 2b4mB1 PRO 89 HG2 0.21 0.06 0.07 -0.04 2.03 2.33 2b4mB1 PRO 89 HG3 0.11 0.05 0.05 -0.04 2.03 2.19 2b4mB1 PRO 89 HD2 0.22 0.12 0.16 -0.04 3.68 4.14 2b4mB1 PRO 89 HD3 0.08 0.08 -0.28 -0.04 3.65 3.49 2b4mB1 LYS 90 H 0.19 0.07 -0.15 -0.55 8.42 7.97 2b4mB1 LYS 90 HA -0.06 0.21 0.55 -0.75 4.32 4.27 2b4mB1 LYS 90 HB2 -0.33 -0.10 -0.01 -0.04 1.87 1.39 2b4mB1 LYS 90 HB3 -0.23 0.08 0.09 -0.04 1.79 1.68 2b4mB1 LYS 90 HG2 -0.18 0.03 -0.07 -0.04 1.46 1.20 2b4mB1 LYS 90 HG3 -0.51 -0.08 -0.01 -0.04 1.46 0.82 2b4mB1 LYS 90 HD2 -0.86 0.08 -0.08 -0.04 1.69 0.79 2b4mB1 LYS 90 HD3 -0.32 0.01 0.02 -0.04 1.68 1.35 2b4mB1 LYS 90 HE2 -0.21 0.08 0.03 -0.04 2.99 2.85 2b4mB1 LYS 90 HE3 -0.17 -0.04 -0.01 -0.04 2.99 2.73 2b4mB1 GLN 91 H 0.09 0.21 -0.64 -0.55 8.47 7.59 2b4mB1 GLN 91 HA 0.09 0.01 0.29 -0.75 4.36 4.00 2b4mB1 GLN 91 HB2 0.01 0.10 -0.26 -0.04 2.15 1.96 2b4mB1 GLN 91 HB3 0.02 -0.07 0.13 -0.04 2.02 2.05 2b4mB1 GLN 91 HG2 0.03 -0.01 0.06 -0.04 2.40 2.43 2b4mB1 GLN 91 HG3 0.03 0.15 0.00 -0.04 2.39 2.53 2b4mB1 GLN 91 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.86 2b4mB1 GLN 91 HE22 -0.00 0.01 -0.03 -0.04 7.69 7.63 2b4mB1 SER 92 H 0.12 0.00 -0.27 -0.55 8.46 7.77 2b4mB1 SER 92 HA -0.06 0.17 0.29 -0.75 4.49 4.13 2b4mB1 SER 92 HB2 -0.16 -0.06 -0.01 -0.04 3.95 3.67 2b4mB1 SER 92 HB3 -0.17 0.05 -0.09 -0.04 3.93 3.67 2b4mB1 TYR 93 H 0.18 0.03 -0.30 -0.55 8.29 7.64 2b4mB1 TYR 93 HA 0.00 0.09 0.54 -0.75 4.56 4.44 2b4mB1 TYR 93 HB2 -0.01 0.05 0.07 -0.04 3.06 3.13 2b4mB1 TYR 93 HB3 0.00 -0.06 0.10 -0.04 2.98 2.98 2b4mB1 TYR 93 HD2 0.02 -0.05 -0.05 -0.04 7.15 7.02 2b4mB1 TYR 93 HE2 -0.00 0.02 -0.08 -0.04 6.85 6.74 2b4mB1 GLY 94 H 0.03 0.44 -0.54 -0.55 8.43 7.82 2b4mB1 GLY 94 HA2 0.01 0.12 0.30 -0.51 4.01 3.93 2b4mB1 GLY 94 HA3 0.02 -0.02 0.46 -0.51 4.01 3.96 2b4mB1 SER 95 H 0.00 0.19 0.17 -0.55 8.46 8.28 2b4mB1 SER 95 HA -0.01 0.13 0.56 -0.75 4.49 4.42 2b4mB1 SER 95 HB2 -0.02 -0.16 0.20 -0.04 3.95 3.92 2b4mB1 SER 95 HB3 -0.01 0.13 -0.08 -0.04 3.93 3.93 2b4mB1 ALA 96 H -0.03 0.15 0.15 -0.55 8.40 8.13 2b4mB1 ALA 96 HA -0.03 -0.00 0.38 -0.75 4.34 3.93 2b4mB1 ALA 96 HB3 -0.01 0.03 0.07 -0.04 1.41 1.46 2b4mB1 GLU 97 H -0.05 0.04 -0.33 -0.55 8.60 7.72 2b4mB1 GLU 97 HA -0.05 0.14 0.60 -0.75 4.29 4.22 2b4mB1 GLU 97 HB2 -0.01 0.02 -0.04 -0.04 2.09 2.01 2b4mB1 GLU 97 HB3 -0.09 0.21 -0.02 -0.04 1.99 2.05 2b4mB1 GLU 97 HG2 0.07 -0.06 -0.18 -0.04 2.34 2.12 2b4mB1 GLU 97 HG3 -0.16 0.09 -0.12 -0.04 2.34 2.11 2b4mB1 GLU 98 H -0.12 0.66 0.45 -0.55 8.60 9.04 2b4mB1 GLU 98 HA -0.15 0.12 1.02 -0.75 4.29 4.52 2b4mB1 GLU 98 HB2 0.10 0.03 0.10 -0.04 2.09 2.28 2b4mB1 GLU 98 HB3 0.19 0.04 0.04 -0.04 1.99 2.22 2b4mB1 GLU 98 HG2 -0.00 -0.09 0.10 -0.04 2.34 2.30 2b4mB1 GLU 98 HG3 0.00 0.11 -0.39 -0.04 2.34 2.02 2b4mB1 ILE 99 H -0.17 0.58 0.34 -0.55 8.25 8.45 2b4mB1 ILE 99 HA -0.19 0.23 1.07 -0.75 4.18 4.54 2b4mB1 ILE 99 HB -0.07 -0.06 0.11 -0.04 1.89 1.83 2b4mB1 ILE 99 HG12 -1.46 -0.02 -0.07 -0.04 1.49 -0.10 2b4mB1 ILE 99 HG13 -0.67 -0.04 -0.09 -0.04 1.21 0.38 2b4mB1 ILE 99 HG23 0.15 -0.00 -0.13 -0.04 0.93 0.91 2b4mB1 ILE 99 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.70 2b4mB1 HIS 100 H 0.21 0.79 0.33 -0.55 8.41 9.19 2b4mB1 HIS 100 HA 0.02 0.19 1.09 -0.75 4.63 5.17 2b4mB1 HIS 100 HB2 0.12 -0.10 0.01 -0.04 3.26 3.26 2b4mB1 HIS 100 HB3 0.08 0.06 -0.03 -0.04 3.20 3.27 2b4mB1 HIS 100 HD2 -0.01 -0.11 -0.73 -0.04 6.97 6.07 2b4mB1 HIS 100 HE1 0.07 0.02 -0.09 -0.04 7.75 7.71 2b4mB1 THR 101 H 0.01 0.91 0.34 -0.55 8.28 8.99 2b4mB1 THR 101 HA -0.00 0.15 0.99 -0.75 4.39 4.77 2b4mB1 THR 101 HB -0.02 -0.05 0.11 -0.04 4.32 4.33 2b4mB1 THR 101 HG23 -0.06 0.03 -0.19 -0.04 1.22 0.96 2b4mB1 ILE 102 H -0.10 0.48 0.34 -0.55 8.25 8.43 2b4mB1 ILE 102 HA 0.03 0.25 1.26 -0.75 4.18 4.97 2b4mB1 ILE 102 HB -0.12 0.16 0.11 -0.04 1.89 1.99 2b4mB1 ILE 102 HG12 -0.39 -0.13 0.01 -0.04 1.49 0.94 2b4mB1 ILE 102 HG13 -0.36 -0.04 0.01 -0.04 1.21 0.79 2b4mB1 ILE 102 HG23 0.01 -0.04 -0.17 -0.04 0.93 0.69 2b4mB1 ILE 102 HD13 -1.14 -0.00 -0.12 -0.04 0.88 -0.43 2b4mB1 THR 103 H 0.04 0.56 0.40 -0.55 8.28 8.74 2b4mB1 THR 103 HA -0.22 0.21 1.06 -0.75 4.39 4.68 2b4mB1 THR 103 HB -0.21 0.10 0.30 -0.04 4.32 4.46 2b4mB1 THR 103 HG23 -0.16 -0.02 -0.14 -0.04 1.22 0.86 2b4mB1 ARG 104 H -0.15 0.47 0.33 -0.55 8.46 8.56 2b4mB1 ARG 104 HA 0.01 0.19 0.79 -0.75 4.34 4.58 2b4mB1 ARG 104 HB2 0.02 0.03 0.20 -0.04 1.90 2.11 2b4mB1 ARG 104 HB3 -0.06 0.18 0.33 -0.04 1.80 2.22 2b4mB1 ARG 104 HG2 -0.06 0.03 0.31 -0.04 1.67 1.92 2b4mB1 ARG 104 HG3 0.13 -0.12 -0.07 -0.04 1.67 1.56 2b4mB1 ARG 104 HD2 0.04 0.01 0.06 -0.04 3.22 3.29 2b4mB1 ARG 104 HD3 -0.01 0.17 -0.05 -0.04 3.22 3.29 2b4mB1 LYS 105 H 0.07 0.38 0.19 -0.55 8.42 8.50 2b4mB1 LYS 105 HA 0.07 -0.09 0.30 -0.75 4.32 3.84 2b4mB1 LYS 105 HB2 0.06 0.19 -0.02 -0.04 1.87 2.06 2b4mB1 LYS 105 HB3 0.05 0.02 0.11 -0.04 1.79 1.93 2b4mB1 LYS 105 HG2 0.03 0.06 0.01 -0.04 1.46 1.52 2b4mB1 LYS 105 HG3 0.04 -0.05 -0.10 -0.04 1.46 1.30 2b4mB1 LYS 105 HD2 0.03 -0.12 -0.05 -0.04 1.69 1.50 2b4mB1 LYS 105 HD3 0.03 -0.00 -0.24 -0.04 1.68 1.42 2b4mB1 LYS 105 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2b4mB1 LYS 105 HE3 0.02 0.22 0.09 -0.04 2.99 3.28 2b4mB1 GLY 106 H 0.07 0.06 0.20 -0.55 8.43 8.21 2b4mB1 GLY 106 HA2 0.04 -0.04 0.32 -0.51 4.01 3.82 2b4mB1 GLY 106 HA3 0.04 0.19 0.45 -0.51 4.01 4.18 2b4mB1 PHE 107 H 0.19 0.41 0.03 -0.55 8.34 8.42 2b4mB1 PHE 107 HA -0.00 0.14 0.58 -0.75 4.62 4.58 2b4mB1 PHE 107 HB2 -0.01 0.13 0.16 -0.04 3.15 3.39 2b4mB1 PHE 107 HB3 -0.01 -0.05 0.13 -0.04 3.06 3.09 2b4mB1 PHE 107 HD2 -0.02 0.02 -0.07 -0.04 7.28 7.17 2b4mB1 PHE 107 HE2 -0.05 0.00 -0.13 -0.04 7.38 7.16 2b4mB1 PHE 107 HZ -0.09 -0.01 -0.09 -0.04 7.32 7.09 2b4mB1 SER 108 H 0.11 0.07 -0.04 -0.55 8.46 8.06 2b4mB1 SER 108 HA -0.04 0.13 0.27 -0.75 4.49 4.09 2b4mB1 SER 108 HB2 0.03 -0.06 0.01 -0.04 3.95 3.90 2b4mB1 SER 108 HB3 0.01 0.08 -0.05 -0.04 3.93 3.94 2b4mB1 LYS 109 H -0.04 0.04 -0.52 -0.55 8.42 7.35 2b4mB1 LYS 109 HA -0.05 0.20 0.71 -0.75 4.32 4.42 2b4mB1 LYS 109 HB2 -0.02 0.06 -0.05 -0.04 1.87 1.81 2b4mB1 LYS 109 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.73 2b4mB1 LYS 109 HG2 -0.01 -0.19 -0.06 -0.04 1.46 1.16 2b4mB1 LYS 109 HG3 -0.00 0.09 -0.02 -0.04 1.46 1.49 2b4mB1 LYS 109 HD2 0.00 0.05 -0.03 -0.04 1.69 1.67 2b4mB1 LYS 109 HD3 0.00 0.01 -0.08 -0.04 1.68 1.58 2b4mB1 LYS 109 HE2 0.02 0.04 0.01 -0.04 2.99 3.01 2b4mB1 LYS 109 HE3 0.01 0.05 -0.02 -0.04 2.99 2.99 2b4mB1 GLU 110 H -0.10 0.18 -0.12 -0.55 8.60 8.01 2b4mB1 GLU 110 HA -0.07 0.04 0.58 -0.75 4.29 4.09 2b4mB1 GLU 110 HB2 -0.16 0.00 0.22 -0.04 2.09 2.11 2b4mB1 GLU 110 HB3 -0.07 -0.04 0.08 -0.04 1.99 1.92 2b4mB1 GLU 110 HG2 -0.02 -0.08 0.07 -0.04 2.34 2.28 2b4mB1 GLU 110 HG3 -0.02 0.37 0.24 -0.04 2.34 2.90 2b4mB1 GLN 111 H -0.41 0.63 -0.21 -0.55 8.47 7.93 2b4mB1 GLN 111 HA -0.16 0.18 0.71 -0.75 4.36 4.34 2b4mB1 GLN 111 HB2 -1.12 0.04 0.11 -0.04 2.15 1.13 2b4mB1 GLN 111 HB3 -0.25 -0.20 0.05 -0.04 2.02 1.58 2b4mB1 GLN 111 HG2 -0.09 0.08 -0.01 -0.04 2.40 2.34 2b4mB1 GLN 111 HG3 -0.23 -0.01 -0.40 -0.04 2.39 1.70 2b4mB1 GLN 111 HE21 0.26 0.07 -0.10 -0.04 6.97 7.16 2b4mB1 GLN 111 HE22 0.16 -0.09 -0.05 -0.04 7.69 7.67 2b4mB1 PRO 112 HA -0.07 0.24 0.48 -0.51 4.44 4.58 2b4mB1 PRO 112 HB2 -0.02 -0.01 0.04 -0.04 2.28 2.24 2b4mB1 PRO 112 HB3 -0.03 0.04 0.12 -0.04 2.02 2.12 2b4mB1 PRO 112 HG2 -0.03 0.02 0.06 -0.04 2.03 2.03 2b4mB1 PRO 112 HG3 -0.05 0.13 0.07 -0.04 2.03 2.14 2b4mB1 PRO 112 HD2 -0.05 0.00 0.12 -0.04 3.68 3.70 2b4mB1 PRO 112 HD3 -0.09 0.31 -0.29 -0.04 3.65 3.54 2b4mB1 ASN 113 H -0.01 0.15 -0.09 -0.55 8.53 8.03 2b4mB1 ASN 113 HA 0.04 0.13 0.43 -0.75 4.76 4.61 2b4mB1 ASN 113 HB2 0.03 0.01 0.07 -0.04 2.88 2.96 2b4mB1 ASN 113 HB3 0.11 -0.04 -0.00 -0.04 2.79 2.81 2b4mB1 ASN 113 HD21 0.17 0.40 -0.14 -0.04 7.03 7.41 2b4mB1 ASN 113 HD22 0.33 -0.10 -0.25 -0.04 7.74 7.68 2b4mB1 ALA 114 H 0.02 0.12 -0.27 -0.55 8.40 7.73 2b4mB1 ALA 114 HA -0.03 0.11 0.36 -0.75 4.34 4.03 2b4mB1 ALA 114 HB3 -0.01 0.02 -0.03 -0.04 1.41 1.36 2b4mB1 ALA 115 H -0.00 0.40 -0.21 -0.55 8.40 8.04 2b4mB1 ALA 115 HA 0.17 -0.03 0.38 -0.75 4.34 4.11 2b4mB1 ALA 115 HB3 0.07 0.04 0.03 -0.04 1.41 1.51 2b4mB1 LYS 116 H 0.03 0.46 -0.22 -0.55 8.42 8.13 2b4mB1 LYS 116 HA 0.03 -0.00 0.41 -0.75 4.32 4.00 2b4mB1 LYS 116 HB2 0.03 -0.00 0.13 -0.04 1.87 1.98 2b4mB1 LYS 116 HB3 0.04 0.18 0.18 -0.04 1.79 2.15 2b4mB1 LYS 116 HG2 0.05 0.07 -0.13 -0.04 1.46 1.40 2b4mB1 LYS 116 HG3 0.05 0.03 -0.21 -0.04 1.46 1.28 2b4mB1 LYS 116 HD2 0.03 -0.08 0.01 -0.04 1.69 1.61 2b4mB1 LYS 116 HD3 0.03 -0.08 0.02 -0.04 1.68 1.61 2b4mB1 LYS 116 HE2 0.03 0.19 0.04 -0.04 2.99 3.20 2b4mB1 LYS 116 HE3 0.04 0.26 -0.03 -0.04 2.99 3.22 2b4mB1 LEU 117 H 0.03 0.30 -0.22 -0.55 8.37 7.93 2b4mB1 LEU 117 HA 0.06 0.33 0.45 -0.75 4.35 4.43 2b4mB1 LEU 117 HB2 0.05 0.05 0.04 -0.04 1.64 1.74 2b4mB1 LEU 117 HB3 -0.02 0.04 0.11 -0.04 1.64 1.73 2b4mB1 LEU 117 HG -0.08 -0.06 -0.39 -0.04 1.64 1.07 2b4mB1 LEU 117 HD13 0.14 0.05 -0.22 -0.04 0.93 0.86 2b4mB1 LEU 117 HD23 -0.07 -0.02 -0.13 -0.04 0.89 0.62 2b4mB1 LEU 118 H -0.03 0.52 -0.08 -0.55 8.37 8.23 2b4mB1 LEU 118 HA -0.16 -0.04 0.34 -0.75 4.35 3.74 2b4mB1 LEU 118 HB2 -0.00 0.09 0.07 -0.04 1.64 1.76 2b4mB1 LEU 118 HB3 -0.08 -0.09 -0.11 -0.04 1.64 1.32 2b4mB1 LEU 118 HG -0.09 0.21 -0.03 -0.04 1.64 1.70 2b4mB1 LEU 118 HD13 -0.11 -0.04 -0.17 -0.04 0.93 0.57 2b4mB1 LEU 118 HD23 -0.23 -0.03 -0.11 -0.04 0.89 0.47 2b4mB1 SER 119 H 0.00 0.62 -0.30 -0.55 8.46 8.23 2b4mB1 SER 119 HA -0.02 -0.02 0.42 -0.75 4.49 4.12 2b4mB1 SER 119 HB2 0.01 0.07 0.22 -0.04 3.95 4.20 2b4mB1 SER 119 HB3 0.02 -0.08 0.12 -0.04 3.93 3.94 2b4mB1 GLN 120 H -0.00 0.37 -0.37 -0.55 8.47 7.92 2b4mB1 GLN 120 HA 0.03 0.05 0.67 -0.75 4.36 4.35 2b4mB1 GLN 120 HB2 0.08 0.24 0.23 -0.04 2.15 2.66 2b4mB1 GLN 120 HB3 0.17 -0.11 0.10 -0.04 2.02 2.14 2b4mB1 GLN 120 HG2 0.07 -0.13 0.03 -0.04 2.40 2.32 2b4mB1 GLN 120 HG3 0.05 -0.04 -0.06 -0.04 2.39 2.29 2b4mB1 GLN 120 HE21 0.09 0.18 -0.03 -0.04 6.97 7.16 2b4mB1 GLN 120 HE22 0.14 0.11 0.08 -0.04 7.69 7.97 2b4mB1 PHE 121 H -0.08 0.23 -0.36 -0.55 8.34 7.58 2b4mB1 PHE 121 HA -1.43 -0.02 0.51 -0.75 4.62 2.93 2b4mB1 PHE 121 HB2 -0.76 0.02 0.04 -0.04 3.15 2.42 2b4mB1 PHE 121 HB3 -0.46 0.16 0.12 -0.04 3.06 2.83 2b4mB1 PHE 121 HD2 -1.72 0.04 -0.06 -0.04 7.28 5.49 2b4mB1 PHE 121 HE2 -1.09 -0.06 -0.11 -0.04 7.38 6.08 2b4mB1 PHE 121 HZ -1.39 -0.13 -0.09 -0.04 7.32 5.68 2b4mB1 LYS 122 H -0.40 0.28 0.31 -0.55 8.42 8.05 2b4mB1 LYS 122 HA -0.43 0.16 0.72 -0.75 4.32 4.01 2b4mB1 LYS 122 HB2 0.15 -0.00 0.06 -0.04 1.87 2.04 2b4mB1 LYS 122 HB3 0.05 -0.11 0.04 -0.04 1.79 1.73 2b4mB1 LYS 122 HG2 -0.10 0.24 0.12 -0.04 1.46 1.67 2b4mB1 LYS 122 HG3 -0.04 0.11 -0.36 -0.04 1.46 1.12 2b4mB1 LYS 122 HD2 0.02 -0.12 -0.01 -0.04 1.69 1.54 2b4mB1 LYS 122 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 2b4mB1 LYS 122 HE2 0.04 0.09 -0.03 -0.04 2.99 3.05 2b4mB1 LYS 122 HE3 0.09 -0.01 -0.02 -0.04 2.99 3.01 2b4mB1 TRP 123 H 0.15 0.62 0.33 -0.55 7.97 8.53 2b4mB1 TRP 123 HA 0.10 0.04 0.23 -0.75 4.62 4.24 2b4mB1 TRP 123 HB2 0.17 -0.19 0.22 -0.04 3.23 3.40 2b4mB1 TRP 123 HB3 0.43 0.27 0.26 -0.04 3.23 4.15 2b4mB1 TRP 123 HD1 -0.23 0.22 0.01 -0.04 7.22 7.17 2b4mB1 TRP 123 HE1 0.01 -0.05 -0.12 -0.04 10.20 10.00 2b4mB1 TRP 123 HE3 0.19 0.03 -0.10 -0.04 7.59 7.66 2b4mB1 TRP 123 HZ2 0.12 -0.07 -0.05 -0.04 7.44 7.40 2b4mB1 TRP 123 HZ3 -0.82 0.05 -0.11 -0.04 7.13 6.21 2b4mB1 TRP 123 HH2 -0.08 -0.03 -0.20 -0.04 7.19 6.83 2b4mB1 THR 124 H 0.11 0.08 0.18 -0.55 8.28 8.11 2b4mB1 THR 124 HA -0.04 0.29 0.86 -0.75 4.39 4.75 2b4mB1 THR 124 HB -0.04 -0.09 0.22 -0.04 4.32 4.36 2b4mB1 THR 124 HG23 0.04 0.06 0.00 -0.04 1.22 1.28 2b4mB1 GLN 125 H -0.10 0.25 0.20 -0.55 8.47 8.27 2b4mB1 GLN 125 HA -0.21 0.11 0.41 -0.75 4.36 3.91 2b4mB1 GLN 125 HB2 -0.08 0.01 0.14 -0.04 2.15 2.19 2b4mB1 GLN 125 HB3 -0.07 0.04 -0.08 -0.04 2.02 1.87 2b4mB1 GLN 125 HG2 -0.09 -0.04 0.03 -0.04 2.40 2.26 2b4mB1 GLN 125 HG3 -0.09 0.09 0.07 -0.04 2.39 2.42 2b4mB1 GLN 125 HE21 -0.09 0.05 -0.04 -0.04 6.97 6.84 2b4mB1 GLN 125 HE22 -0.06 -0.03 -0.04 -0.04 7.69 7.51 2b4mB1 ASP 126 H -0.09 0.13 -0.03 -0.55 8.40 7.86 2b4mB1 ASP 126 HA -0.05 0.13 0.59 -0.75 4.63 4.55 2b4mB1 ASP 126 HB2 0.00 0.09 0.01 -0.04 2.71 2.76 2b4mB1 ASP 126 HB3 -0.01 0.08 0.05 -0.04 2.70 2.78 2b4mB1 GLU 127 H -0.15 0.01 -0.32 -0.55 8.60 7.60 2b4mB1 GLU 127 HA 0.04 0.14 0.54 -0.75 4.29 4.25 2b4mB1 GLU 127 HB2 -0.14 -0.05 0.15 -0.04 2.09 2.01 2b4mB1 GLU 127 HB3 0.10 0.10 -0.00 -0.04 1.99 2.15 2b4mB1 GLU 127 HG2 0.09 0.08 0.07 -0.04 2.34 2.54 2b4mB1 GLU 127 HG3 0.08 -0.04 0.02 -0.04 2.34 2.35 2b4mB1 MET 128 H -0.77 0.40 -0.16 -0.55 8.47 7.40 2b4mB1 MET 128 HA -1.25 0.10 0.54 -0.75 4.52 3.15 2b4mB1 MET 128 HB2 -1.27 0.09 0.05 -0.04 2.15 0.99 2b4mB1 MET 128 HB3 -0.44 0.09 0.11 -0.04 2.03 1.76 2b4mB1 MET 128 HG2 -0.05 -0.09 -0.20 -0.04 2.63 2.26 2b4mB1 MET 128 HG3 0.03 0.00 0.08 -0.04 2.56 2.64 2b4mB1 MET 128 HE3 0.45 0.04 -0.03 -0.04 2.10 2.52 2b4mB1 GLY 129 H -0.17 0.42 -0.22 -0.55 8.43 7.91 2b4mB1 GLY 129 HA2 0.04 -0.10 0.38 -0.51 4.01 3.82 2b4mB1 GLY 129 HA3 0.01 0.12 0.25 -0.51 4.01 3.87 2b4mB1 GLU 130 H 0.00 0.48 -0.28 -0.55 8.60 8.26 2b4mB1 GLU 130 HA 0.09 0.02 0.43 -0.75 4.29 4.08 2b4mB1 GLU 130 HB2 0.15 0.02 0.17 -0.04 2.09 2.39 2b4mB1 GLU 130 HB3 0.29 0.25 0.11 -0.04 1.99 2.59 2b4mB1 GLU 130 HG2 0.28 -0.00 -0.09 -0.04 2.34 2.48 2b4mB1 GLU 130 HG3 0.16 -0.02 0.05 -0.04 2.34 2.49 2b4mB1 ILE 131 H 0.04 0.30 -0.45 -0.55 8.25 7.58 2b4mB1 ILE 131 HA 0.12 0.12 0.63 -0.75 4.18 4.30 2b4mB1 ILE 131 HB 0.10 0.08 0.16 -0.04 1.89 2.20 2b4mB1 ILE 131 HG12 0.18 0.04 -0.15 -0.04 1.49 1.52 2b4mB1 ILE 131 HG13 0.14 0.03 -0.07 -0.04 1.21 1.27 2b4mB1 ILE 131 HG23 0.11 -0.01 -0.15 -0.04 0.93 0.84 2b4mB1 ILE 131 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.82 2b4mB1 MET 132 H 0.07 0.61 0.17 -0.55 8.47 8.77 2b4mB1 MET 132 HA 0.13 0.02 0.34 -0.75 4.52 4.26 2b4mB1 MET 132 HB2 0.15 0.02 0.07 -0.04 2.15 2.36 2b4mB1 MET 132 HB3 0.37 -0.13 -0.03 -0.04 2.03 2.20 2b4mB1 MET 132 HG2 0.19 0.12 -0.10 -0.04 2.63 2.79 2b4mB1 MET 132 HG3 0.10 0.22 -0.08 -0.04 2.56 2.75 2b4mB1 MET 132 HE3 0.06 -0.00 -0.36 -0.04 2.10 1.76 2b4mB1 ILE 133 H 0.06 0.67 -0.26 -0.55 8.25 8.17 2b4mB1 ILE 133 HA -0.15 -0.02 0.45 -0.75 4.18 3.71 2b4mB1 ILE 133 HB 0.01 0.14 0.06 -0.04 1.89 2.07 2b4mB1 ILE 133 HG12 0.07 -0.04 0.02 -0.04 1.49 1.50 2b4mB1 ILE 133 HG13 0.11 -0.13 0.04 -0.04 1.21 1.20 2b4mB1 ILE 133 HG23 -0.06 0.00 -0.13 -0.04 0.93 0.71 2b4mB1 ILE 133 HD13 0.05 0.01 -0.10 -0.04 0.88 0.80 2b4mB1 LYS 134 H 0.01 0.33 -0.12 -0.55 8.42 8.09 2b4mB1 LYS 134 HA -0.03 0.05 0.44 -0.75 4.32 4.02 2b4mB1 LYS 134 HB2 0.05 0.22 0.20 -0.04 1.87 2.30 2b4mB1 LYS 134 HB3 0.03 -0.05 -0.07 -0.04 1.79 1.66 2b4mB1 LYS 134 HG2 0.03 -0.04 0.01 -0.04 1.46 1.41 2b4mB1 LYS 134 HG3 0.00 -0.02 0.06 -0.04 1.46 1.46 2b4mB1 LYS 134 HD2 0.03 -0.03 0.03 -0.04 1.69 1.67 2b4mB1 LYS 134 HD3 0.07 0.15 0.08 -0.04 1.68 1.93 2b4mB1 LYS 134 HE2 0.04 -0.02 -0.01 -0.04 2.99 2.96 2b4mB1 LYS 134 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2b4mB1 VAL 135 H -0.00 0.46 -0.30 -0.55 8.24 7.84 2b4mB1 VAL 135 HA -0.01 0.32 0.50 -0.75 4.13 4.18 2b4mB1 VAL 135 HB 0.04 0.01 0.05 -0.04 2.12 2.18 2b4mB1 VAL 135 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.86 2b4mB1 VAL 135 HG23 0.05 0.02 -0.14 -0.04 0.95 0.84 2b4mB1 GLU 136 H -0.18 0.49 -0.01 -0.55 8.60 8.35 2b4mB1 GLU 136 HA -0.18 0.02 0.54 -0.75 4.29 3.91 2b4mB1 GLU 136 HB2 -0.85 -0.06 0.17 -0.04 2.09 1.31 2b4mB1 GLU 136 HB3 -0.71 0.12 0.12 -0.04 1.99 1.48 2b4mB1 GLU 136 HG2 -1.84 -0.05 -0.01 -0.04 2.34 0.40 2b4mB1 GLU 136 HG3 -0.57 0.07 -0.02 -0.04 2.34 1.77 2b4mB1 GLU 137 H -0.16 0.43 -0.29 -0.55 8.60 8.03 2b4mB1 GLU 137 HA -0.13 0.05 0.56 -0.75 4.29 4.01 2b4mB1 GLU 137 HB2 -0.07 0.12 0.11 -0.04 2.09 2.21 2b4mB1 GLU 137 HB3 -0.07 -0.05 0.12 -0.04 1.99 1.96 2b4mB1 GLU 137 HG2 -0.12 -0.04 0.02 -0.04 2.34 2.15 2b4mB1 GLU 137 HG3 -0.14 0.41 0.06 -0.04 2.34 2.64 2b4mB1 GLY 138 H -0.07 0.38 -0.76 -0.55 8.43 7.43 2b4mB1 GLY 138 HA2 -0.03 -0.00 0.25 -0.51 4.01 3.72 2b4mB1 GLY 138 HA3 -0.03 0.08 0.57 -0.51 4.01 4.12 2b4mB1 GLU 139 H -0.03 0.36 -0.12 -0.55 8.60 8.27 2b4mB1 GLU 139 HA -0.00 0.01 0.59 -0.75 4.29 4.14 2b4mB1 GLU 139 HB2 0.00 0.06 -0.21 -0.04 2.09 1.90 2b4mB1 GLU 139 HB3 0.01 -0.10 -0.07 -0.04 1.99 1.80 2b4mB1 GLU 139 HG2 -0.01 0.01 -0.06 -0.04 2.34 2.24 2b4mB1 GLU 139 HG3 -0.01 0.07 0.03 -0.04 2.34 2.40 2b4mB1 LYS 140 H 0.01 0.10 0.15 -0.55 8.42 8.13 2b4mB1 LYS 140 HA 0.01 0.22 0.50 -0.75 4.32 4.29 2b4mB1 LYS 140 HB2 0.01 -0.07 0.17 -0.04 1.87 1.94 2b4mB1 LYS 140 HB3 0.01 -0.05 0.06 -0.04 1.79 1.76 2b4mB1 LYS 140 HG2 0.01 0.09 0.09 -0.04 1.46 1.61 2b4mB1 LYS 140 HG3 0.01 0.01 0.06 -0.04 1.46 1.50 2b4mB1 LYS 140 HD2 0.01 0.01 0.02 -0.04 1.69 1.69 2b4mB1 LYS 140 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 2b4mB1 LYS 140 HE2 0.01 0.04 -0.14 -0.04 2.99 2.86 2b4mB1 LYS 140 HE3 0.01 0.14 -0.02 -0.04 2.99 3.07 2b4mB1 PRO 141 HA 0.03 0.07 0.25 -0.51 4.44 4.27 2b4mB1 PRO 141 HB2 -0.02 0.01 0.04 -0.04 2.28 2.28 2b4mB1 PRO 141 HB3 0.00 0.08 0.01 -0.04 2.02 2.07 2b4mB1 PRO 141 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 2b4mB1 PRO 141 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 2b4mB1 PRO 141 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 2b4mB1 PRO 141 HD3 0.02 0.33 0.26 -0.04 3.65 4.22 2b4mB1 ALA 142 H 0.00 0.14 -0.19 -0.55 8.40 7.81 2b4mB1 ALA 142 HA 0.00 0.10 0.39 -0.75 4.34 4.07 2b4mB1 ALA 142 HB3 0.00 0.03 0.03 -0.04 1.41 1.43 2b4mB1 LYS 143 H 0.02 0.19 -0.21 -0.55 8.42 7.86 2b4mB1 LYS 143 HA 0.03 0.09 0.57 -0.75 4.32 4.26 2b4mB1 LYS 143 HB2 0.02 0.10 0.16 -0.04 1.87 2.12 2b4mB1 LYS 143 HB3 0.03 0.02 -0.05 -0.04 1.79 1.74 2b4mB1 LYS 143 HG2 0.02 0.03 0.04 -0.04 1.46 1.51 2b4mB1 LYS 143 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2b4mB1 LYS 143 HD2 0.01 -0.04 0.05 -0.04 1.69 1.67 2b4mB1 LYS 143 HD3 0.02 0.02 0.00 -0.04 1.68 1.68 2b4mB1 LYS 143 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 2b4mB1 LYS 143 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 2b4mB1 VAL 144 H 0.05 0.48 -0.13 -0.55 8.24 8.09 2b4mB1 VAL 144 HA 0.09 0.04 0.34 -0.75 4.13 3.84 2b4mB1 VAL 144 HB 0.07 0.06 -0.04 -0.04 2.12 2.18 2b4mB1 VAL 144 HG13 0.12 0.01 -0.05 -0.04 0.97 1.01 2b4mB1 VAL 144 HG23 0.04 0.04 -0.27 -0.04 0.95 0.72 2b4mB1 ALA 145 H 0.07 0.58 -0.24 -0.55 8.40 8.27 2b4mB1 ALA 145 HA 0.13 -0.01 0.40 -0.75 4.34 4.10 2b4mB1 ALA 145 HB3 0.03 0.03 -0.09 -0.04 1.41 1.35 2b4mB1 ALA 146 H 0.07 0.44 -0.21 -0.55 8.40 8.15 2b4mB1 ALA 146 HA 0.08 0.02 0.45 -0.75 4.34 4.15 2b4mB1 ALA 146 HB3 0.05 0.03 0.13 -0.04 1.41 1.58 2b4mB1 GLU 147 H 0.09 0.68 -0.04 -0.55 8.60 8.78 2b4mB1 GLU 147 HA 0.06 0.02 0.34 -0.75 4.29 3.95 2b4mB1 GLU 147 HB2 0.12 0.09 0.09 -0.04 2.09 2.34 2b4mB1 GLU 147 HB3 0.07 -0.04 -0.02 -0.04 1.99 1.96 2b4mB1 GLU 147 HG2 0.06 0.31 0.01 -0.04 2.34 2.68 2b4mB1 GLU 147 HG3 0.05 -0.07 -0.07 -0.04 2.34 2.21 2b4mB1 TYR 148 H 0.27 0.53 -0.38 -0.55 8.29 8.15 2b4mB1 TYR 148 HA 0.22 -0.02 0.41 -0.75 4.56 4.41 2b4mB1 TYR 148 HB2 0.17 0.08 0.08 -0.04 3.06 3.35 2b4mB1 TYR 148 HB3 0.16 0.16 0.15 -0.04 2.98 3.41 2b4mB1 TYR 148 HD2 0.18 0.04 -0.20 -0.04 7.15 7.13 2b4mB1 TYR 148 HE2 0.01 0.05 0.01 -0.04 6.85 6.88 2b4mB1 VAL 149 H 0.24 0.53 -0.08 -0.55 8.24 8.39 2b4mB1 VAL 149 HA 0.17 0.01 0.39 -0.75 4.13 3.95 2b4mB1 VAL 149 HB 0.11 -0.03 0.03 -0.04 2.12 2.19 2b4mB1 VAL 149 HG13 0.23 0.05 0.02 -0.04 0.97 1.22 2b4mB1 VAL 149 HG23 0.09 0.04 0.01 -0.04 0.95 1.05 2b4mB1 ASN 150 H 0.07 0.51 -0.21 -0.55 8.53 8.35 2b4mB1 ASN 150 HA 0.01 0.09 0.55 -0.75 4.76 4.66 2b4mB1 ASN 150 HB2 0.03 0.05 0.03 -0.04 2.88 2.95 2b4mB1 ASN 150 HB3 0.01 -0.05 0.13 -0.04 2.79 2.85 2b4mB1 ASN 150 HD21 0.04 -0.08 -0.04 -0.04 7.03 6.91 2b4mB1 ASN 150 HD22 0.04 -0.01 -0.20 -0.04 7.74 7.54 2b4mB1 LYS 151 H -0.01 0.16 -0.80 -0.55 8.42 7.21 2b4mB1 LYS 151 HA -0.09 0.14 0.87 -0.75 4.32 4.48 2b4mB1 LYS 151 HB2 -0.05 0.12 0.02 -0.04 1.87 1.92 2b4mB1 LYS 151 HB3 -0.10 0.06 0.22 -0.04 1.79 1.93 2b4mB1 LYS 151 HG2 -0.50 -0.07 -0.18 -0.04 1.46 0.67 2b4mB1 LYS 151 HG3 -0.18 -0.02 0.02 -0.04 1.46 1.23 2b4mB1 LYS 151 HD2 -0.05 0.04 -0.03 -0.04 1.69 1.60 2b4mB1 LYS 151 HD3 -0.10 -0.03 -0.02 -0.04 1.68 1.49 2b4mB1 LYS 151 HE2 -0.22 -0.04 -0.03 -0.04 2.99 2.66 2b4mB1 LYS 151 HE3 -0.10 0.00 -0.01 -0.04 2.99 2.84 2b4mB1 HIS 152 H -0.10 0.65 0.18 -0.55 8.41 8.61 2b4mB1 HIS 152 HA -0.16 0.07 0.66 -0.75 4.63 4.44 2b4mB1 HIS 152 HB2 -0.38 0.13 0.23 -0.04 3.26 3.21 2b4mB1 HIS 152 HB3 -0.22 -0.15 0.24 -0.04 3.20 3.02 2b4mB1 HIS 152 HD2 -1.02 0.18 0.16 -0.04 6.97 6.26 2b4mB1 HIS 152 HE1 -0.04 -0.05 0.02 -0.04 7.75 7.64 2b4mB1 LYS 153 H -0.09 0.55 -0.30 -0.55 8.42 8.04 2b4mB1 LYS 153 HA -0.05 0.19 0.25 -0.75 4.32 3.95 2b4mB1 LYS 153 HB2 -0.05 -0.05 0.06 -0.04 1.87 1.78 2b4mB1 LYS 153 HB3 -0.04 0.00 -0.01 -0.04 1.79 1.71 2b4mB1 LYS 153 HG2 -0.04 0.02 -0.24 -0.04 1.46 1.16 2b4mB1 LYS 153 HG3 -0.05 0.03 -0.01 -0.04 1.46 1.39 2b4mB1 LYS 153 HD2 -0.02 -0.05 -0.01 -0.04 1.69 1.57 2b4mB1 LYS 153 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 2b4mB1 LYS 153 HE2 -0.02 0.12 0.01 -0.04 2.99 3.06 2b4mB1 LYS 153 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 2b4mB1 ASP 154 H -0.07 0.09 -0.19 -0.55 8.40 7.69 2b4mB1 ASP 154 HA -0.06 0.13 0.53 -0.75 4.63 4.48 2b4mB1 ASP 154 HB2 -0.05 -0.03 0.06 -0.04 2.71 2.66 2b4mB1 ASP 154 HB3 -0.05 0.03 -0.01 -0.04 2.70 2.64 2b4mB1 GLN 155 H -0.14 0.20 -0.15 -0.55 8.47 7.83 2b4mB1 GLN 155 HA -0.28 0.08 0.52 -0.75 4.36 3.92 2b4mB1 GLN 155 HB2 -0.12 -0.09 0.14 -0.04 2.15 2.04 2b4mB1 GLN 155 HB3 -0.40 0.13 0.14 -0.04 2.02 1.85 2b4mB1 GLN 155 HG2 -1.34 0.06 -0.02 -0.04 2.40 1.05 2b4mB1 GLN 155 HG3 -0.23 0.01 0.13 -0.04 2.39 2.25 2b4mB1 GLN 155 HE21 0.31 -0.19 0.10 -0.04 6.97 7.15 2b4mB1 GLN 155 HE22 0.17 0.04 0.06 -0.04 7.69 7.92 2b4mB1 ILE 156 H -0.32 0.36 -0.14 -0.55 8.25 7.60 2b4mB1 ILE 156 HA -0.43 0.03 0.44 -0.75 4.18 3.47 2b4mB1 ILE 156 HB -0.10 0.12 0.11 -0.04 1.89 1.98 2b4mB1 ILE 156 HG12 0.05 0.02 0.01 -0.04 1.49 1.53 2b4mB1 ILE 156 HG13 0.06 -0.03 0.01 -0.04 1.21 1.21 2b4mB1 ILE 156 HG23 0.04 0.01 -0.15 -0.04 0.93 0.79 2b4mB1 ILE 156 HD13 -0.16 -0.01 -0.03 -0.04 0.88 0.64 2b4mB1 ALA 157 H -0.11 0.30 -0.21 -0.55 8.40 7.83 2b4mB1 ALA 157 HA 0.00 0.04 0.33 -0.75 4.34 3.96 2b4mB1 ALA 157 HB3 -0.03 0.04 0.08 -0.04 1.41 1.46 2b4mB1 GLU 158 H -0.11 0.36 -0.22 -0.55 8.60 8.09 2b4mB1 GLU 158 HA 0.05 -0.02 0.48 -0.75 4.29 4.04 2b4mB1 GLU 158 HB2 -0.15 0.20 0.26 -0.04 2.09 2.36 2b4mB1 GLU 158 HB3 0.14 0.05 0.06 -0.04 1.99 2.20 2b4mB1 GLU 158 HG2 0.03 -0.03 0.08 -0.04 2.34 2.37 2b4mB1 GLU 158 HG3 -0.03 0.03 0.09 -0.04 2.34 2.39 2b4mB1 TRP 159 H -0.01 0.36 -0.09 -0.55 7.97 7.68 2b4mB1 TRP 159 HA 0.04 0.08 0.23 -0.75 4.62 4.22 2b4mB1 TRP 159 HB2 0.05 0.06 0.13 -0.04 3.23 3.42 2b4mB1 TRP 159 HB3 0.05 -0.04 -0.04 -0.04 3.23 3.16 2b4mB1 TRP 159 HD1 0.04 0.12 0.03 -0.04 7.22 7.37 2b4mB1 TRP 159 HE1 0.00 0.17 0.27 -0.04 10.20 10.59 2b4mB1 TRP 159 HE3 0.02 0.03 -0.06 -0.04 7.59 7.54 2b4mB1 TRP 159 HZ2 0.04 0.10 0.08 -0.04 7.44 7.62 2b4mB1 TRP 159 HZ3 -0.04 -0.04 -0.14 -0.04 7.13 6.87 2b4mB1 TRP 159 HH2 -0.09 -0.10 -0.08 -0.04 7.19 6.89 2b4mB1 THR 160 H 0.17 0.62 -0.16 -0.55 8.28 8.36 2b4mB1 THR 160 HA 0.13 0.10 0.58 -0.75 4.39 4.45 2b4mB1 THR 160 HB 0.09 -0.01 0.13 -0.04 4.32 4.49 2b4mB1 THR 160 HG23 0.15 0.02 -0.08 -0.04 1.22 1.26 2b4mB1 LYS 161 H 0.11 0.44 -0.52 -0.55 8.42 7.90 2b4mB1 LYS 161 HA 0.05 -0.11 0.44 -0.75 4.32 3.95 2b4mB1 LYS 161 HB2 0.06 0.04 0.18 -0.04 1.87 2.10 2b4mB1 LYS 161 HB3 0.08 0.17 0.17 -0.04 1.79 2.17 2b4mB1 LYS 161 HG2 0.04 -0.04 -0.03 -0.04 1.46 1.40 2b4mB1 LYS 161 HG3 0.04 -0.00 -0.35 -0.04 1.46 1.11 2b4mB1 LYS 161 HD2 0.03 -0.07 0.03 -0.04 1.69 1.63 2b4mB1 LYS 161 HD3 0.03 0.02 0.01 -0.04 1.68 1.70 2b4mB1 LYS 161 HE2 0.03 0.01 -0.02 -0.04 2.99 2.97 2b4mB1 LYS 161 HE3 0.02 -0.03 -0.02 -0.04 2.99 2.92 2b4mB1 GLY 162 H 0.04 0.07 0.20 -0.55 8.43 8.19 2b4mB1 GLY 162 HA2 0.03 -0.05 0.30 -0.51 4.01 3.78 2b4mB1 GLY 162 HA3 0.03 0.01 0.40 -0.51 4.01 3.94 2b4mB1 VAL 163 H 0.05 0.44 -0.20 -0.55 8.24 7.98 2b4mB1 VAL 163 HA 0.05 0.05 0.87 -0.75 4.13 4.34 2b4mB1 VAL 163 HB 0.08 0.06 0.08 -0.04 2.12 2.29 2b4mB1 VAL 163 HG13 0.09 0.02 -0.08 -0.04 0.97 0.96 2b4mB1 VAL 163 HG23 0.07 0.05 -0.33 -0.04 0.95 0.70 2b4mB1 GLN 164 H 0.04 0.07 0.08 -0.55 8.47 8.12 2b4mB1 GLN 164 HA 0.02 0.05 0.43 -0.75 4.36 4.11 2b4mB1 GLN 164 HB2 0.01 -0.04 0.01 -0.04 2.15 2.09 2b4mB1 GLN 164 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 2b4mB1 GLN 164 HG2 0.02 0.02 0.03 -0.04 2.40 2.43 2b4mB1 GLN 164 HG3 0.01 -0.01 0.03 -0.04 2.39 2.37 2b4mB1 GLN 164 HE21 0.01 -0.02 -0.08 -0.04 6.97 6.84 2b4mB1 GLN 164 HE22 0.02 0.07 -0.13 -0.04 7.69 7.61 2b4mB1 LYS 165 H 0.00 0.05 0.18 -0.55 8.42 8.09 2b4mB1 LYS 165 HA -0.01 0.26 0.92 -0.75 4.32 4.74 2b4mB1 LYS 165 HB2 -0.01 -0.12 0.12 -0.04 1.87 1.82 2b4mB1 LYS 165 HB3 -0.03 0.11 0.09 -0.04 1.79 1.92 2b4mB1 LYS 165 HG2 0.02 0.11 0.09 -0.04 1.46 1.64 2b4mB1 LYS 165 HG3 0.01 -0.07 0.01 -0.04 1.46 1.38 2b4mB1 LYS 165 HD2 -0.00 -0.09 0.02 -0.04 1.69 1.57 2b4mB1 LYS 165 HD3 -0.00 0.07 0.00 -0.04 1.68 1.71 2b4mB1 LYS 165 HE2 0.02 0.08 0.02 -0.04 2.99 3.07 2b4mB1 LYS 165 HE3 0.02 -0.06 0.01 -0.04 2.99 2.91 2b4mB1 VAL 166 H -0.17 0.57 0.27 -0.55 8.24 8.36 2b4mB1 VAL 166 HA -0.14 0.15 0.89 -0.75 4.13 4.28 2b4mB1 VAL 166 HB -0.32 -0.11 0.02 -0.04 2.12 1.67 2b4mB1 VAL 166 HG13 -0.23 0.02 -0.23 -0.04 0.97 0.49 2b4mB1 VAL 166 HG23 -1.14 0.05 -0.26 -0.04 0.95 -0.44 2b4mB1 LYS 167 H -0.12 0.13 0.09 -0.55 8.42 7.97 2b4mB1 LYS 167 HA -0.07 0.25 0.92 -0.75 4.32 4.65 2b4mB1 LYS 167 HB2 -0.05 -0.03 0.21 -0.04 1.87 1.96 2b4mB1 LYS 167 HB3 -0.04 0.02 0.14 -0.04 1.79 1.87 2b4mB1 LYS 167 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.32 2b4mB1 LYS 167 HG3 -0.03 -0.01 0.02 -0.04 1.46 1.40 2b4mB1 LYS 167 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.57 2b4mB1 LYS 167 HD3 -0.04 0.09 -0.01 -0.04 1.68 1.68 2b4mB1 LYS 167 HE2 -0.05 -0.06 -0.33 -0.04 2.99 2.51 2b4mB1 LYS 167 HE3 -0.03 -0.03 -0.10 -0.04 2.99 2.79 2b4mB1 GLY 168 H -0.12 0.71 -0.01 -0.55 8.43 8.47 2b4mB1 GLY 168 HA2 -0.04 0.11 0.24 -0.51 4.01 3.81 2b4mB1 GLY 168 HA3 -0.03 0.01 0.31 -0.51 4.01 3.79 2b4mB1 ASP 169 H -0.18 0.02 -0.26 -0.55 8.40 7.44 2b4mB1 ASP 169 HA -0.00 0.05 0.42 -0.75 4.63 4.34 2b4mB1 ASP 169 HB2 -0.31 -0.03 -0.02 -0.04 2.71 2.31 2b4mB1 ASP 169 HB3 0.12 0.09 -0.08 -0.04 2.70 2.78 2b4mB1 LYS 170 H 0.07 0.09 0.20 -0.55 8.42 8.22 2b4mB1 LYS 170 HA 0.09 0.29 0.75 -0.75 4.32 4.70 2b4mB1 LYS 170 HB2 0.05 -0.04 0.15 -0.04 1.87 1.99 2b4mB1 LYS 170 HB3 0.05 -0.01 0.03 -0.04 1.79 1.81 2b4mB1 LYS 170 HG2 0.03 0.05 0.03 -0.04 1.46 1.52 2b4mB1 LYS 170 HG3 0.03 0.03 0.08 -0.04 1.46 1.56 2b4mB1 LYS 170 HD2 0.02 -0.02 0.03 -0.04 1.69 1.68 2b4mB1 LYS 170 HD3 0.02 -0.02 0.00 -0.04 1.68 1.64 2b4mB1 LYS 170 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.95 2b4mB1 LYS 170 HE3 0.01 0.05 0.02 -0.04 2.99 3.03 2b4mB1 ILE 171 H 0.07 0.73 0.34 -0.55 8.25 8.84 2b4mB1 ILE 171 HA 0.07 0.08 0.62 -0.75 4.18 4.19 2b4mB1 ILE 171 HB 0.06 0.09 -0.18 -0.04 1.89 1.82 2b4mB1 ILE 171 HG12 -0.12 -0.04 -0.28 -0.04 1.49 1.00 2b4mB1 ILE 171 HG13 -0.06 -0.12 -0.04 -0.04 1.21 0.95 2b4mB1 ILE 171 HG23 -0.05 0.00 -0.20 -0.04 0.93 0.64 2b4mB1 ILE 171 HD13 -0.04 0.01 -0.13 -0.04 0.88 0.68 2b4mB1 ASN 172 H -0.03 0.16 0.13 -0.55 8.53 8.24 2b4mB1 ASN 172 HA -0.03 0.28 1.03 -0.75 4.76 5.28 2b4mB1 ASN 172 HB2 -0.02 0.07 -0.01 -0.04 2.88 2.88 2b4mB1 ASN 172 HB3 -0.06 -0.23 0.23 -0.04 2.79 2.69 2b4mB1 ASN 172 HD21 -0.04 -0.01 -0.03 -0.04 7.03 6.91 2b4mB1 ASN 172 HD22 -0.03 0.07 -0.01 -0.04 7.74 7.74 2b4mB1 LEU 173 H -0.06 0.90 0.36 -0.55 8.37 9.04 2b4mB1 LEU 173 HA -0.14 0.22 1.03 -0.75 4.35 4.71 2b4mB1 LEU 173 HB2 -0.07 -0.02 0.16 -0.04 1.64 1.67 2b4mB1 LEU 173 HB3 -0.11 -0.02 -0.04 -0.04 1.64 1.43 2b4mB1 LEU 173 HG -0.13 0.01 -0.17 -0.04 1.64 1.31 2b4mB1 LEU 173 HD13 -0.18 -0.00 -0.12 -0.04 0.93 0.59 2b4mB1 LEU 173 HD23 -0.21 -0.01 -0.19 -0.04 0.89 0.45 2b4mB1 ALA 174 H -0.13 0.64 0.35 -0.55 8.40 8.71 2b4mB1 ALA 174 HA -0.06 0.28 0.91 -0.75 4.34 4.72 2b4mB1 ALA 174 HB3 -0.16 -0.02 -0.00 -0.04 1.41 1.19 2b4mB1 TYR 175 H -0.15 0.64 0.25 -0.55 8.29 8.47 2b4mB1 TYR 175 HA -0.07 0.03 0.80 -0.75 4.56 4.56 2b4mB1 TYR 175 HB2 -0.01 0.03 -0.05 -0.04 3.06 2.98 2b4mB1 TYR 175 HB3 -0.06 0.04 -0.21 -0.04 2.98 2.71 2b4mB1 TYR 175 HD2 -0.04 0.08 -0.40 -0.04 7.15 6.74 2b4mB1 TYR 175 HE2 -0.04 0.02 -0.29 -0.04 6.85 6.50 2b4mB1 VAL 176 H 0.07 0.10 0.12 -0.55 8.24 7.99 2b4mB1 VAL 176 HA -0.23 0.45 0.94 -0.75 4.13 4.53 2b4mB1 VAL 176 HB 0.15 -0.03 0.14 -0.04 2.12 2.35 2b4mB1 VAL 176 HG13 -0.28 -0.02 0.02 -0.04 0.97 0.65 2b4mB1 VAL 176 HG23 -0.05 0.03 -0.21 -0.04 0.95 0.68 2b4mB1 ALA 177 H -0.33 0.22 0.08 -0.55 8.40 7.83 2b4mB1 ALA 177 HA 0.14 0.18 0.23 -0.75 4.34 4.14 2b4mB1 ALA 177 HB3 -0.12 0.02 0.11 -0.04 1.41 1.38 2b4mB1 TRP 178 H -0.03 0.26 -0.38 -0.55 7.97 7.27 2b4mB1 TRP 178 HA 0.10 0.13 0.83 -0.75 4.62 4.93 2b4mB1 TRP 178 HB2 -0.00 -0.04 0.09 -0.04 3.23 3.24 2b4mB1 TRP 178 HB3 0.02 -0.01 0.14 -0.04 3.23 3.33 2b4mB1 TRP 178 HD1 -0.16 0.06 0.02 -0.04 7.22 7.10 2b4mB1 TRP 178 HE1 -0.16 0.01 0.04 -0.04 10.20 10.05 2b4mB1 TRP 178 HE3 0.00 0.00 0.11 -0.04 7.59 7.67 2b4mB1 TRP 178 HZ2 -0.15 0.02 0.03 -0.04 7.44 7.29 2b4mB1 TRP 178 HZ3 -0.07 -0.10 0.09 -0.04 7.13 7.01 2b4mB1 TRP 178 HH2 -0.15 -0.04 0.06 -0.04 7.19 7.02 2b4mB1 ASP 179 H 0.48 0.17 0.17 -0.55 8.40 8.67 2b4mB1 ASP 179 HA 0.25 0.14 0.23 -0.75 4.63 4.50 2b4mB1 ASP 179 HB2 0.21 -0.05 0.16 -0.04 2.71 2.98 2b4mB1 ASP 179 HB3 0.30 0.06 0.04 -0.04 2.70 3.07 2b4mB1 SER 180 H 0.38 0.06 -0.19 -0.55 8.46 8.17 2b4mB1 SER 180 HA 0.27 0.10 0.48 -0.75 4.49 4.59 2b4mB1 SER 180 HB2 0.47 0.06 -0.01 -0.04 3.95 4.43 2b4mB1 SER 180 HB3 0.43 0.23 0.10 -0.04 3.93 4.65 2b4mB1 GLU 181 H 0.36 0.18 -0.16 -0.55 8.60 8.43 2b4mB1 GLU 181 HA 0.27 0.09 0.46 -0.75 4.29 4.36 2b4mB1 GLU 181 HB2 0.32 0.09 0.20 -0.04 2.09 2.66 2b4mB1 GLU 181 HB3 0.24 -0.03 0.09 -0.04 1.99 2.25 2b4mB1 GLU 181 HG2 0.33 -0.08 0.09 -0.04 2.34 2.64 2b4mB1 GLU 181 HG3 0.32 0.24 0.00 -0.04 2.34 2.86 2b4mB1 ILE 182 H 0.21 0.35 -0.20 -0.55 8.25 8.06 2b4mB1 ILE 182 HA -0.09 0.07 0.54 -0.75 4.18 3.95 2b4mB1 ILE 182 HB 0.13 0.08 0.01 -0.04 1.89 2.07 2b4mB1 ILE 182 HG12 0.13 -0.01 -0.11 -0.04 1.49 1.46 2b4mB1 ILE 182 HG13 0.18 0.13 -0.26 -0.04 1.21 1.22 2b4mB1 ILE 182 HG23 0.01 0.01 -0.10 -0.04 0.93 0.81 2b4mB1 ILE 182 HD13 0.13 0.00 -0.12 -0.04 0.88 0.84 2b4mB1 ALA 183 H 0.19 0.30 -0.39 -0.55 8.40 7.96 2b4mB1 ALA 183 HA 0.15 0.05 0.39 -0.75 4.34 4.18 2b4mB1 ALA 183 HB3 0.30 0.08 0.19 -0.04 1.41 1.94 2b4mB1 SER 184 H 0.31 0.43 0.05 -0.55 8.46 8.71 2b4mB1 SER 184 HA -0.13 0.05 0.22 -0.75 4.49 3.87 2b4mB1 SER 184 HB2 0.04 0.04 -0.04 -0.04 3.95 3.95 2b4mB1 SER 184 HB3 0.51 0.02 0.06 -0.04 3.93 4.47 2b4mB1 THR 185 H -0.03 0.44 -0.22 -0.55 8.28 7.92 2b4mB1 THR 185 HA -0.23 0.03 0.28 -0.75 4.39 3.72 2b4mB1 THR 185 HB -0.31 0.04 0.01 -0.04 4.32 4.01 2b4mB1 THR 185 HG23 -0.13 -0.02 -0.14 -0.04 1.22 0.90 2b4mB1 ASN 186 H -0.12 0.37 -0.42 -0.55 8.53 7.81 2b4mB1 ASN 186 HA -0.14 0.04 0.44 -0.75 4.76 4.35 2b4mB1 ASN 186 HB2 -0.04 0.25 0.10 -0.04 2.88 3.15 2b4mB1 ASN 186 HB3 -0.04 -0.04 -0.14 -0.04 2.79 2.52 2b4mB1 ASN 186 HD21 -0.08 -0.03 -0.08 -0.04 7.03 6.80 2b4mB1 ASN 186 HD22 -0.04 -0.04 -0.31 -0.04 7.74 7.30 2b4mB1 VAL 187 H -0.13 0.48 -0.09 -0.55 8.24 7.95 2b4mB1 VAL 187 HA -0.02 0.04 0.41 -0.75 4.13 3.80 2b4mB1 VAL 187 HB -0.10 0.01 0.07 -0.04 2.12 2.05 2b4mB1 VAL 187 HG13 -0.64 0.01 0.02 -0.04 0.97 0.32 2b4mB1 VAL 187 HG23 0.07 0.01 -0.07 -0.04 0.95 0.93 2b4mB1 ILE 188 H -0.44 0.55 -0.12 -0.55 8.25 7.69 2b4mB1 ILE 188 HA -0.32 0.06 0.39 -0.75 4.18 3.55 2b4mB1 ILE 188 HB -0.63 0.12 0.06 -0.04 1.89 1.41 2b4mB1 ILE 188 HG12 -1.93 -0.02 -0.03 -0.04 1.49 -0.53 2b4mB1 ILE 188 HG13 -1.59 0.01 -0.06 -0.04 1.21 -0.48 2b4mB1 ILE 188 HG23 -0.39 -0.00 -0.24 -0.04 0.93 0.26 2b4mB1 ILE 188 HD13 -0.77 0.01 -0.08 -0.04 0.88 -0.00 2b4mB1 GLY 189 H -0.21 0.54 -0.24 -0.55 8.43 7.98 2b4mB1 GLY 189 HA2 -0.12 -0.03 0.35 -0.51 4.01 3.69 2b4mB1 GLY 189 HA3 -0.11 0.07 0.27 -0.51 4.01 3.72 2b4mB1 LYS 190 H -0.06 0.59 -0.31 -0.55 8.42 8.08 2b4mB1 LYS 190 HA 0.00 -0.00 0.40 -0.75 4.32 3.96 2b4mB1 LYS 190 HB2 0.01 0.16 0.11 -0.04 1.87 2.10 2b4mB1 LYS 190 HB3 0.05 0.07 -0.05 -0.04 1.79 1.82 2b4mB1 LYS 190 HG2 0.02 -0.03 0.01 -0.04 1.46 1.42 2b4mB1 LYS 190 HG3 0.05 -0.06 -0.16 -0.04 1.46 1.24 2b4mB1 LYS 190 HD2 0.05 0.03 -0.09 -0.04 1.69 1.64 2b4mB1 LYS 190 HD3 0.04 -0.06 0.03 -0.04 1.68 1.65 2b4mB1 LYS 190 HE2 0.03 -0.01 -0.00 -0.04 2.99 2.96 2b4mB1 LYS 190 HE3 0.04 -0.04 0.01 -0.04 2.99 2.96 2b4mB1 VAL 191 H -0.00 0.47 -0.12 -0.55 8.24 8.04 2b4mB1 VAL 191 HA 0.08 0.01 0.36 -0.75 4.13 3.83 2b4mB1 VAL 191 HB 0.01 0.09 0.12 -0.04 2.12 2.30 2b4mB1 VAL 191 HG13 0.15 -0.00 -0.12 -0.04 0.97 0.96 2b4mB1 VAL 191 HG23 0.25 0.09 0.01 -0.04 0.95 1.25 2b4mB1 LEU 192 H -0.04 0.57 -0.21 -0.55 8.37 8.15 2b4mB1 LEU 192 HA 0.08 0.06 0.38 -0.75 4.35 4.11 2b4mB1 LEU 192 HB2 -0.08 0.15 0.06 -0.04 1.64 1.72 2b4mB1 LEU 192 HB3 -0.11 -0.08 -0.10 -0.04 1.64 1.31 2b4mB1 LEU 192 HG -0.16 0.04 -0.06 -0.04 1.64 1.41 2b4mB1 LEU 192 HD13 -0.23 -0.02 -0.19 -0.04 0.93 0.45 2b4mB1 LEU 192 HD23 -0.60 -0.00 -0.08 -0.04 0.89 0.17 2b4mB1 GLU 193 H 0.03 0.42 -0.22 -0.55 8.60 8.28 2b4mB1 GLU 193 HA 0.08 0.15 0.59 -0.75 4.29 4.36 2b4mB1 GLU 193 HB2 0.03 0.09 0.23 -0.04 2.09 2.39 2b4mB1 GLU 193 HB3 0.03 -0.05 0.03 -0.04 1.99 1.96 2b4mB1 GLU 193 HG2 0.03 0.03 0.11 -0.04 2.34 2.48 2b4mB1 GLU 193 HG3 0.02 0.10 0.07 -0.04 2.34 2.48 2b4mB1 ASP 194 H 0.05 0.67 -0.05 -0.55 8.40 8.53 2b4mB1 ASP 194 HA 0.04 0.01 0.51 -0.75 4.63 4.43 2b4mB1 ASP 194 HB2 0.06 0.14 0.14 -0.04 2.71 3.01 2b4mB1 ASP 194 HB3 0.05 -0.04 0.04 -0.04 2.70 2.71 2b4mB1 LEU 195 H 0.11 0.19 -0.67 -0.55 8.37 7.46 2b4mB1 LEU 195 HA 0.06 0.09 0.54 -0.75 4.35 4.29 2b4mB1 LEU 195 HB2 0.18 0.16 0.16 -0.04 1.64 2.09 2b4mB1 LEU 195 HB3 0.33 -0.08 0.02 -0.04 1.64 1.87 2b4mB1 LEU 195 HG 0.15 0.07 0.04 -0.04 1.64 1.85 2b4mB1 LEU 195 HD13 0.08 0.01 -0.07 -0.04 0.93 0.91 2b4mB1 LEU 195 HD23 0.15 -0.02 -0.12 -0.04 0.89 0.87 2b4mB1 GLY 196 H 0.06 0.34 -0.37 -0.55 8.43 7.92 2b4mB1 GLY 196 HA2 -0.01 0.04 0.30 -0.51 4.01 3.84 2b4mB1 GLY 196 HA3 -0.06 0.19 0.78 -0.51 4.01 4.41 2b4mB1 TYR 197 H 0.18 0.47 0.15 -0.55 8.29 8.53 2b4mB1 TYR 197 HA 0.01 0.04 0.62 -0.75 4.56 4.48 2b4mB1 TYR 197 HB2 0.00 0.10 -0.18 -0.04 3.06 2.94 2b4mB1 TYR 197 HB3 0.01 -0.02 -0.28 -0.04 2.98 2.64 2b4mB1 TYR 197 HD2 0.02 0.15 -0.18 -0.04 7.15 7.09 2b4mB1 TYR 197 HE2 0.02 0.04 -0.14 -0.04 6.85 6.72 2b4mB1 GLU 198 H 0.12 0.85 -0.06 -0.55 8.60 8.96 2b4mB1 GLU 198 HA 0.05 0.08 0.77 -0.75 4.29 4.44 2b4mB1 GLU 198 HB2 0.03 0.09 -0.02 -0.04 2.09 2.15 2b4mB1 GLU 198 HB3 0.05 -0.06 0.00 -0.04 1.99 1.95 2b4mB1 GLU 198 HG2 0.03 -0.01 -0.25 -0.04 2.34 2.06 2b4mB1 GLU 198 HG3 0.02 -0.00 -0.02 -0.04 2.34 2.30 2b4mB1 VAL 199 H 0.04 0.22 0.05 -0.55 8.24 8.00 2b4mB1 VAL 199 HA 0.02 0.21 0.69 -0.75 4.13 4.29 2b4mB1 VAL 199 HB -0.00 -0.03 0.04 -0.04 2.12 2.09 2b4mB1 VAL 199 HG13 -0.06 -0.03 -0.16 -0.04 0.97 0.69 2b4mB1 VAL 199 HG23 0.03 0.08 -0.23 -0.04 0.95 0.79 2b4mB1 THR 200 H -0.00 0.82 0.47 -0.55 8.28 9.02 2b4mB1 THR 200 HA 0.00 0.13 0.85 -0.75 4.39 4.62 2b4mB1 THR 200 HB -0.01 -0.05 0.16 -0.04 4.32 4.38 2b4mB1 THR 200 HG23 0.00 -0.01 -0.16 -0.04 1.22 1.01 2b4mB1 LEU 201 H 0.02 0.22 0.10 -0.55 8.37 8.16 2b4mB1 LEU 201 HA 0.05 0.34 0.98 -0.75 4.35 4.97 2b4mB1 LEU 201 HB2 0.08 -0.04 0.10 -0.04 1.64 1.74 2b4mB1 LEU 201 HB3 0.08 -0.01 -0.03 -0.04 1.64 1.64 2b4mB1 LEU 201 HG -0.04 -0.02 -0.24 -0.04 1.64 1.30 2b4mB1 LEU 201 HD13 -0.15 -0.01 -0.09 -0.04 0.93 0.64 2b4mB1 LEU 201 HD23 -0.13 0.01 -0.11 -0.04 0.89 0.62 2b4mB1 THR 202 H 0.05 0.66 0.14 -0.55 8.28 8.58 2b4mB1 THR 202 HA -0.02 0.14 0.94 -0.75 4.39 4.69 2b4mB1 THR 202 HB -0.07 -0.06 0.02 -0.04 4.32 4.16 2b4mB1 THR 202 HG23 -0.09 0.03 -0.12 -0.04 1.22 1.00 2b4mB1 GLN 203 H -0.17 0.18 0.14 -0.55 8.47 8.08 2b4mB1 GLN 203 HA -1.06 0.21 0.72 -0.75 4.36 3.47 2b4mB1 GLN 203 HB2 -0.39 0.02 0.05 -0.04 2.15 1.78 2b4mB1 GLN 203 HB3 -0.24 0.01 0.09 -0.04 2.02 1.84 2b4mB1 GLN 203 HG2 -0.37 -0.01 -0.08 -0.04 2.40 1.90 2b4mB1 GLN 203 HG3 -0.74 -0.03 -0.02 -0.04 2.39 1.55 2b4mB1 GLN 203 HE21 -0.01 0.01 -0.01 -0.04 6.97 6.93 2b4mB1 GLN 203 HE22 -0.03 0.04 0.00 -0.04 7.69 7.66 2b4mB1 VAL 204 H -0.41 0.55 0.38 -0.55 8.24 8.21 2b4mB1 VAL 204 HA -0.18 0.11 0.53 -0.75 4.13 3.83 2b4mB1 VAL 204 HB -0.15 -0.03 -0.08 -0.04 2.12 1.81 2b4mB1 VAL 204 HG13 -0.13 0.07 -0.12 -0.04 0.97 0.75 2b4mB1 VAL 204 HG23 -0.20 0.02 -0.31 -0.04 0.95 0.41 2b4mB1 GLU 205 H -0.13 0.17 0.12 -0.55 8.60 8.21 2b4mB1 GLU 205 HA -0.17 0.02 0.71 -0.75 4.29 4.10 2b4mB1 GLU 205 HB2 -0.07 0.04 0.07 -0.04 2.09 2.09 2b4mB1 GLU 205 HB3 -0.05 0.06 0.15 -0.04 1.99 2.11 2b4mB1 GLU 205 HG2 -0.13 -0.03 0.05 -0.04 2.34 2.18 2b4mB1 GLU 205 HG3 -0.11 -0.01 0.05 -0.04 2.34 2.24 2b4mB1 ALA 206 H -0.02 0.11 0.16 -0.55 8.40 8.10 2b4mB1 ALA 206 HA -0.11 -0.00 0.63 -0.75 4.34 4.11 2b4mB1 ALA 206 HB3 0.08 0.03 0.12 -0.04 1.41 1.61 2b4mB1 GLY 207 H -0.19 -0.03 0.06 -0.55 8.43 7.73 2b4mB1 GLY 207 HA2 -0.49 0.06 0.38 -0.51 4.01 3.45 2b4mB1 GLY 207 HA3 -0.16 0.34 0.84 -0.51 4.01 4.51 2b4mB1 PRO 208 HA -0.03 0.11 0.50 -0.51 4.44 4.51 2b4mB1 PRO 208 HB2 -0.10 0.02 0.01 -0.04 2.28 2.17 2b4mB1 PRO 208 HB3 -0.06 0.10 0.06 -0.04 2.02 2.08 2b4mB1 PRO 208 HG2 -0.05 -0.05 0.03 -0.04 2.03 1.92 2b4mB1 PRO 208 HG3 -0.03 0.11 0.03 -0.04 2.03 2.10 2b4mB1 PRO 208 HD2 -0.07 0.13 -0.57 -0.04 3.68 3.13 2b4mB1 PRO 208 HD3 -0.01 0.17 -0.01 -0.04 3.65 3.75 2b4mB1 MET 209 H -0.14 0.47 -0.22 -0.55 8.47 8.03 2b4mB1 MET 209 HA -0.20 0.14 0.35 -0.75 4.52 4.06 2b4mB1 MET 209 HB2 -0.20 0.17 -0.20 -0.04 2.15 1.88 2b4mB1 MET 209 HB3 -0.26 -0.23 0.02 -0.04 2.03 1.52 2b4mB1 MET 209 HG2 -0.29 0.07 -0.20 -0.04 2.63 2.16 2b4mB1 MET 209 HG3 -0.23 -0.06 -0.31 -0.04 2.56 1.92 2b4mB1 MET 209 HE3 -0.40 -0.04 -0.19 -0.04 2.10 1.43 2b4mB1 TRP 210 H -0.02 -0.17 -0.15 -0.55 7.97 7.08 2b4mB1 TRP 210 HA -0.26 0.08 0.34 -0.75 4.62 4.03 2b4mB1 TRP 210 HB2 -0.22 -0.02 0.15 -0.04 3.23 3.10 2b4mB1 TRP 210 HB3 0.08 0.16 -0.05 -0.04 3.23 3.37 2b4mB1 TRP 210 HD1 -0.73 -0.29 0.05 -0.04 7.22 6.21 2b4mB1 TRP 210 HE1 -1.04 -0.02 -0.02 -0.04 10.20 9.07 2b4mB1 TRP 210 HE3 -0.11 0.08 -0.10 -0.04 7.59 7.42 2b4mB1 TRP 210 HZ2 0.15 -0.10 -0.06 -0.04 7.44 7.39 2b4mB1 TRP 210 HZ3 -1.24 0.13 -0.12 -0.04 7.13 5.86 2b4mB1 TRP 210 HH2 -0.19 0.04 -0.11 -0.04 7.19 6.88 2b4mB1 THR 211 H 0.00 0.66 -0.14 -0.55 8.28 8.26 2b4mB1 THR 211 HA -0.38 0.07 0.34 -0.75 4.39 3.66 2b4mB1 THR 211 HB -0.03 0.06 0.09 -0.04 4.32 4.40 2b4mB1 THR 211 HG23 0.05 0.01 -0.08 -0.04 1.22 1.16 2b4mB1 ALA 212 H -0.12 0.52 -0.25 -0.55 8.40 8.01 2b4mB1 ALA 212 HA -0.09 0.02 0.23 -0.75 4.34 3.74 2b4mB1 ALA 212 HB3 -0.13 0.03 -0.06 -0.04 1.41 1.22 2b4mB1 ILE 213 H -0.23 0.38 -0.35 -0.55 8.25 7.51 2b4mB1 ILE 213 HA -0.15 0.16 0.37 -0.75 4.18 3.80 2b4mB1 ILE 213 HB -0.31 0.06 0.04 -0.04 1.89 1.63 2b4mB1 ILE 213 HG12 -0.30 0.10 -0.11 -0.04 1.49 1.14 2b4mB1 ILE 213 HG13 -0.46 -0.12 -0.20 -0.04 1.21 0.39 2b4mB1 ILE 213 HG23 -0.15 -0.02 -0.40 -0.04 0.93 0.31 2b4mB1 ILE 213 HD13 -0.24 0.02 -0.46 -0.04 0.88 0.16 2b4mB1 ALA 214 H -0.28 0.56 -0.05 -0.55 8.40 8.09 2b4mB1 ALA 214 HA -0.01 0.24 0.50 -0.75 4.34 4.31 2b4mB1 ALA 214 HB3 -0.44 -0.03 0.08 -0.04 1.41 0.98 2b4mB1 THR 215 H -0.12 0.50 -0.30 -0.55 8.28 7.82 2b4mB1 THR 215 HA -0.00 0.19 0.89 -0.75 4.39 4.71 2b4mB1 THR 215 HB -0.01 -0.04 0.19 -0.04 4.32 4.42 2b4mB1 THR 215 HG23 0.00 -0.01 -0.05 -0.04 1.22 1.12 2b4mB1 GLY 216 H -0.04 0.40 -0.33 -0.55 8.43 7.92 2b4mB1 GLY 216 HA2 -0.02 0.06 0.40 -0.51 4.01 3.94 2b4mB1 GLY 216 HA3 -0.00 0.00 0.24 -0.51 4.01 3.75 2b4mB1 SER 217 H -0.05 0.21 -0.54 -0.55 8.46 7.54 2b4mB1 SER 217 HA -0.03 0.07 0.43 -0.75 4.49 4.21 2b4mB1 SER 217 HB2 -0.03 -0.07 0.12 -0.04 3.95 3.92 2b4mB1 SER 217 HB3 -0.03 0.08 0.07 -0.04 3.93 4.01 2b4mB1 ALA 218 H -0.08 0.41 -0.41 -0.55 8.40 7.77 2b4mB1 ALA 218 HA -0.08 0.08 0.34 -0.75 4.34 3.92 2b4mB1 ALA 218 HB3 -0.13 -0.02 -0.16 -0.04 1.41 1.06 2b4mB1 ASP 219 H -0.13 0.28 0.24 -0.55 8.40 8.24 2b4mB1 ASP 219 HA -0.20 0.13 0.64 -0.75 4.63 4.44 2b4mB1 ASP 219 HB2 -0.26 0.04 0.20 -0.04 2.71 2.65 2b4mB1 ASP 219 HB3 -0.61 0.00 0.06 -0.04 2.70 2.12 2b4mB1 ALA 220 H -0.27 0.42 0.32 -0.55 8.40 8.33 2b4mB1 ALA 220 HA -0.32 0.24 0.96 -0.75 4.34 4.47 2b4mB1 ALA 220 HB3 -0.40 0.01 -0.07 -0.04 1.41 0.90 2b4mB1 SER 221 H -0.22 0.79 0.40 -0.55 8.46 8.89 2b4mB1 SER 221 HA -0.15 0.25 0.82 -0.75 4.49 4.66 2b4mB1 SER 221 HB2 -0.26 0.07 -0.09 -0.04 3.95 3.63 2b4mB1 SER 221 HB3 -0.34 -0.01 0.02 -0.04 3.93 3.56 2b4mB1 LEU 222 H -0.05 0.24 0.16 -0.55 8.37 8.17 2b4mB1 LEU 222 HA 0.01 0.30 0.94 -0.75 4.35 4.85 2b4mB1 LEU 222 HB2 -0.01 -0.07 0.05 -0.04 1.64 1.57 2b4mB1 LEU 222 HB3 0.05 0.04 0.10 -0.04 1.64 1.79 2b4mB1 LEU 222 HG -0.17 -0.10 -0.28 -0.04 1.64 1.05 2b4mB1 LEU 222 HD13 -0.40 -0.00 -0.19 -0.04 0.93 0.29 2b4mB1 LEU 222 HD23 -0.20 0.04 -0.10 -0.04 0.89 0.58 2b4mB1 SER 223 H -0.02 0.12 -0.18 -0.55 8.46 7.83 2b4mB1 SER 223 HA 0.33 0.22 0.80 -0.75 4.49 5.08 2b4mB1 SER 223 HB2 -0.01 0.07 0.00 -0.04 3.95 3.96 2b4mB1 SER 223 HB3 0.19 -0.06 0.17 -0.04 3.93 4.18 2b4mB1 ALA 224 H 0.10 0.28 -0.05 -0.55 8.40 8.18 2b4mB1 ALA 224 HA 0.57 0.01 0.58 -0.75 4.34 4.74 2b4mB1 ALA 224 HB3 0.10 0.05 -0.00 -0.04 1.41 1.51 2b4mB1 TRP 225 H 0.59 0.16 0.18 -0.55 7.97 8.35 2b4mB1 TRP 225 HA 0.00 0.38 1.00 -0.75 4.62 5.25 2b4mB1 TRP 225 HB2 -0.40 -0.07 0.18 -0.04 3.23 2.89 2b4mB1 TRP 225 HB3 -0.19 -0.06 0.02 -0.04 3.23 2.97 2b4mB1 TRP 225 HD1 0.10 0.02 -0.56 -0.04 7.22 6.73 2b4mB1 TRP 225 HE1 0.10 -0.00 -0.07 -0.04 10.20 10.18 2b4mB1 TRP 225 HE3 -0.15 -0.03 -0.10 -0.04 7.59 7.26 2b4mB1 TRP 225 HZ2 0.09 -0.00 -0.02 -0.04 7.44 7.46 2b4mB1 TRP 225 HZ3 -0.04 0.03 -0.13 -0.04 7.13 6.95 2b4mB1 TRP 225 HH2 0.18 0.02 -0.08 -0.04 7.19 7.27 2b4mB1 LEU 226 H -0.10 0.80 0.29 -0.55 8.37 8.82 2b4mB1 LEU 226 HA 0.02 -0.00 0.65 -0.75 4.35 4.27 2b4mB1 LEU 226 HB2 -0.53 0.05 -0.07 -0.04 1.64 1.05 2b4mB1 LEU 226 HB3 -0.22 0.12 -0.07 -0.04 1.64 1.42 2b4mB1 LEU 226 HG 0.08 0.10 -0.08 -0.04 1.64 1.69 2b4mB1 LEU 226 HD13 0.25 -0.02 -0.29 -0.04 0.93 0.83 2b4mB1 LEU 226 HD23 0.21 0.00 -0.16 -0.04 0.89 0.90 2b4mB1 PRO 227 HA -0.01 0.05 0.34 -0.51 4.44 4.31 2b4mB1 PRO 227 HB2 0.00 0.05 -0.01 -0.04 2.28 2.29 2b4mB1 PRO 227 HB3 0.01 0.07 0.07 -0.04 2.02 2.13 2b4mB1 PRO 227 HG2 -0.00 0.03 0.05 -0.04 2.03 2.07 2b4mB1 PRO 227 HG3 0.00 0.09 0.06 -0.04 2.03 2.15 2b4mB1 PRO 227 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 2b4mB1 PRO 227 HD3 -0.02 0.28 0.35 -0.04 3.65 4.23 2b4mB1 ASN 228 H 0.01 0.20 -0.09 -0.55 8.53 8.10 2b4mB1 ASN 228 HA -0.00 0.16 0.30 -0.75 4.76 4.47 2b4mB1 ASN 228 HB2 0.04 -0.05 -0.01 -0.04 2.88 2.83 2b4mB1 ASN 228 HB3 0.03 0.07 -0.07 -0.04 2.79 2.77 2b4mB1 ASN 228 HD21 0.01 0.12 0.16 -0.04 7.03 7.28 2b4mB1 ASN 228 HD22 0.02 -0.08 -0.03 -0.04 7.74 7.61 2b4mB1 THR 229 H 0.04 0.11 -0.16 -0.55 8.28 7.71 2b4mB1 THR 229 HA -0.04 0.07 0.35 -0.75 4.39 4.02 2b4mB1 THR 229 HB -0.22 0.23 0.13 -0.04 4.32 4.42 2b4mB1 THR 229 HG23 -0.37 -0.04 0.04 -0.04 1.22 0.81 2b4mB1 HIS 230 H 0.04 0.38 -0.06 -0.55 8.41 8.23 2b4mB1 HIS 230 HA -0.00 0.15 0.86 -0.75 4.63 4.88 2b4mB1 HIS 230 HB2 0.22 0.13 0.06 -0.04 3.26 3.63 2b4mB1 HIS 230 HB3 -0.16 -0.10 0.16 -0.04 3.20 3.06 2b4mB1 HIS 230 HD2 0.32 0.13 -0.06 -0.04 6.97 7.31 2b4mB1 HIS 230 HE1 0.27 0.39 0.19 -0.04 7.75 8.57 2b4mB1 LYS 231 H -0.03 0.32 -0.45 -0.55 8.42 7.71 2b4mB1 LYS 231 HA -0.04 0.16 0.40 -0.75 4.32 4.08 2b4mB1 LYS 231 HB2 -0.05 0.16 0.13 -0.04 1.87 2.07 2b4mB1 LYS 231 HB3 -0.09 -0.07 0.06 -0.04 1.79 1.65 2b4mB1 LYS 231 HG2 -0.04 -0.03 0.04 -0.04 1.46 1.38 2b4mB1 LYS 231 HG3 -0.03 0.05 0.03 -0.04 1.46 1.47 2b4mB1 LYS 231 HD2 -0.06 -0.02 -0.02 -0.04 1.69 1.55 2b4mB1 LYS 231 HD3 -0.06 -0.01 -0.06 -0.04 1.68 1.51 2b4mB1 LYS 231 HE2 -0.04 0.02 -0.01 -0.04 2.99 2.92 2b4mB1 LYS 231 HE3 -0.04 0.01 -0.02 -0.04 2.99 2.90 2b4mB1 ALA 232 H -0.20 0.11 -0.15 -0.55 8.40 7.62 2b4mB1 ALA 232 HA -0.18 0.12 0.33 -0.75 4.34 3.87 2b4mB1 ALA 232 HB3 -0.32 0.02 0.04 -0.04 1.41 1.11 2b4mB1 TYR 233 H -0.47 0.02 -0.19 -0.55 8.29 7.10 2b4mB1 TYR 233 HA -0.42 0.08 0.39 -0.75 4.56 3.86 2b4mB1 TYR 233 HB2 -1.19 0.02 0.09 -0.04 3.06 1.93 2b4mB1 TYR 233 HB3 -1.83 -0.01 -0.02 -0.04 2.98 1.08 2b4mB1 TYR 233 HD2 -0.21 0.03 0.01 -0.04 7.15 6.95 2b4mB1 TYR 233 HE2 0.03 0.04 -0.02 -0.04 6.85 6.85 2b4mB1 ALA 234 H -0.49 0.67 -0.14 -0.55 8.40 7.90 2b4mB1 ALA 234 HA -0.35 0.03 0.35 -0.75 4.34 3.62 2b4mB1 ALA 234 HB3 -0.02 0.01 0.01 -0.04 1.41 1.37 2b4mB1 ALA 235 H -0.13 0.45 -0.15 -0.55 8.40 8.02 2b4mB1 ALA 235 HA -0.01 0.02 0.44 -0.75 4.34 4.04 2b4mB1 ALA 235 HB3 -0.08 0.02 0.11 -0.04 1.41 1.42 2b4mB1 LYS 236 H -0.18 0.64 -0.04 -0.55 8.42 8.28 2b4mB1 LYS 236 HA -0.18 -0.01 0.35 -0.75 4.32 3.73 2b4mB1 LYS 236 HB2 -0.25 0.02 0.11 -0.04 1.87 1.70 2b4mB1 LYS 236 HB3 -0.45 0.09 0.10 -0.04 1.79 1.48 2b4mB1 LYS 236 HG2 -0.86 0.02 -0.14 -0.04 1.46 0.44 2b4mB1 LYS 236 HG3 -0.29 -0.02 0.04 -0.04 1.46 1.15 2b4mB1 LYS 236 HD2 -0.16 -0.03 -0.04 -0.04 1.69 1.41 2b4mB1 LYS 236 HD3 -0.33 -0.05 -0.05 -0.04 1.68 1.21 2b4mB1 LYS 236 HE2 -0.27 0.02 -0.07 -0.04 2.99 2.63 2b4mB1 LYS 236 HE3 -0.12 0.02 -0.03 -0.04 2.99 2.81 2b4mB1 TYR 237 H 0.04 0.36 -0.49 -0.55 8.29 7.65 2b4mB1 TYR 237 HA 0.12 0.15 0.83 -0.75 4.56 4.91 2b4mB1 TYR 237 HB2 0.39 0.03 0.06 -0.04 3.06 3.50 2b4mB1 TYR 237 HB3 0.33 -0.05 0.09 -0.04 2.98 3.32 2b4mB1 TYR 237 HD2 0.16 0.06 -0.06 -0.04 7.15 7.27 2b4mB1 TYR 237 HE2 0.12 -0.06 -0.11 -0.04 6.85 6.75 2b4mB1 LYS 238 H 0.08 0.36 -0.24 -0.55 8.42 8.07 2b4mB1 LYS 238 HA 0.10 0.13 0.32 -0.75 4.32 4.12 2b4mB1 LYS 238 HB2 0.02 0.32 0.23 -0.04 1.87 2.41 2b4mB1 LYS 238 HB3 0.02 -0.10 0.13 -0.04 1.79 1.80 2b4mB1 LYS 238 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2b4mB1 LYS 238 HG3 0.01 -0.03 0.05 -0.04 1.46 1.45 2b4mB1 LYS 238 HD2 0.00 -0.01 -0.07 -0.04 1.69 1.57 2b4mB1 LYS 238 HD3 -0.01 -0.02 -0.11 -0.04 1.68 1.50 2b4mB1 LYS 238 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 2b4mB1 LYS 238 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.92 2b4mB1 GLY 239 H 0.06 0.10 -0.09 -0.55 8.43 7.95 2b4mB1 GLY 239 HA2 -0.05 0.20 0.79 -0.51 4.01 4.44 2b4mB1 GLY 239 HA3 0.01 -0.01 0.35 -0.51 4.01 3.84 2b4mB1 LYS 240 H 0.09 0.42 -0.31 -0.55 8.42 8.07 2b4mB1 LYS 240 HA 0.07 0.20 0.88 -0.75 4.32 4.71 2b4mB1 LYS 240 HB2 0.28 -0.01 0.05 -0.04 1.87 2.14 2b4mB1 LYS 240 HB3 0.14 0.13 0.24 -0.04 1.79 2.26 2b4mB1 LYS 240 HG2 0.10 0.07 -0.11 -0.04 1.46 1.48 2b4mB1 LYS 240 HG3 0.13 -0.18 -0.24 -0.04 1.46 1.12 2b4mB1 LYS 240 HD2 0.29 -0.00 0.02 -0.04 1.69 1.95 2b4mB1 LYS 240 HD3 0.16 0.07 0.02 -0.04 1.68 1.89 2b4mB1 LYS 240 HE2 0.08 0.01 -0.02 -0.04 2.99 3.02 2b4mB1 LYS 240 HE3 0.09 -0.03 -0.01 -0.04 2.99 3.01 2b4mB1 TYR 241 H -0.09 0.23 0.04 -0.55 8.29 7.92 2b4mB1 TYR 241 HA 0.04 0.09 0.72 -0.75 4.56 4.65 2b4mB1 TYR 241 HB2 0.03 0.12 0.13 -0.04 3.06 3.30 2b4mB1 TYR 241 HB3 0.11 -0.00 -0.15 -0.04 2.98 2.89 2b4mB1 TYR 241 HD2 0.24 0.10 -0.27 -0.04 7.15 7.17 2b4mB1 TYR 241 HE2 0.26 0.03 -0.15 -0.04 6.85 6.95 2b4mB1 ASP 242 H 0.24 0.69 0.19 -0.55 8.40 8.97 2b4mB1 ASP 242 HA 0.04 0.20 0.87 -0.75 4.63 4.99 2b4mB1 ASP 242 HB2 0.10 -0.02 0.00 -0.04 2.71 2.75 2b4mB1 ASP 242 HB3 0.09 0.04 -0.07 -0.04 2.70 2.71 2b4mB1 ASP 243 H 0.11 0.25 0.08 -0.55 8.40 8.29 2b4mB1 ASP 243 HA 0.23 0.15 0.95 -0.75 4.63 5.20 2b4mB1 ASP 243 HB2 0.51 -0.00 0.01 -0.04 2.71 3.19 2b4mB1 ASP 243 HB3 0.19 0.03 0.19 -0.04 2.70 3.07 2b4mB1 ILE 244 H 0.06 0.57 0.26 -0.55 8.25 8.59 2b4mB1 ILE 244 HA 0.03 0.18 0.62 -0.75 4.18 4.25 2b4mB1 ILE 244 HB 0.03 0.06 0.10 -0.04 1.89 2.05 2b4mB1 ILE 244 HG12 0.03 -0.07 -0.13 -0.04 1.49 1.28 2b4mB1 ILE 244 HG13 0.01 0.13 -0.22 -0.04 1.21 1.08 2b4mB1 ILE 244 HG23 0.07 -0.04 -0.19 -0.04 0.93 0.72 2b4mB1 ILE 244 HD13 0.05 0.00 -0.12 -0.04 0.88 0.78 2b4mB1 GLY 245 H -0.03 0.15 0.08 -0.55 8.43 8.09 2b4mB1 GLY 245 HA2 -0.07 0.08 0.40 -0.51 4.01 3.91 2b4mB1 GLY 245 HA3 -0.06 0.25 0.48 -0.51 4.01 4.18 2b4mB1 THR 246 H -0.13 0.29 0.16 -0.55 8.28 8.04 2b4mB1 THR 246 HA -0.25 0.09 1.05 -0.75 4.39 4.53 2b4mB1 THR 246 HB -0.13 0.03 0.16 -0.04 4.32 4.34 2b4mB1 THR 246 HG23 -0.04 -0.02 -0.14 -0.04 1.22 0.99 2b4mB1 SER 247 H -0.05 0.45 0.24 -0.55 8.46 8.54 2b4mB1 SER 247 HA -0.31 0.41 0.78 -0.75 4.49 4.62 2b4mB1 SER 247 HB2 -0.62 -0.11 -0.04 -0.04 3.95 3.13 2b4mB1 SER 247 HB3 -0.19 0.12 -0.10 -0.04 3.93 3.73 2b4mB1 MET 248 H -0.04 0.34 0.15 -0.55 8.47 8.36 2b4mB1 MET 248 HA -0.02 0.14 0.51 -0.75 4.52 4.39 2b4mB1 MET 248 HB2 0.09 0.16 -0.16 -0.04 2.15 2.20 2b4mB1 MET 248 HB3 -0.08 -0.17 -0.00 -0.04 2.03 1.74 2b4mB1 MET 248 HG2 -0.09 0.22 0.03 -0.04 2.63 2.75 2b4mB1 MET 248 HG3 -0.03 0.11 0.22 -0.04 2.56 2.82 2b4mB1 MET 248 HE3 -0.15 0.03 -0.23 -0.04 2.10 1.70 2b4mB1 THR 249 H -0.05 0.18 0.19 -0.55 8.28 8.06 2b4mB1 THR 249 HA -0.07 0.25 1.00 -0.75 4.39 4.81 2b4mB1 THR 249 HB -0.03 0.03 0.16 -0.04 4.32 4.44 2b4mB1 THR 249 HG23 -0.02 0.03 -0.09 -0.04 1.22 1.09 2b4mB1 GLY 250 H -0.07 0.23 0.16 -0.55 8.43 8.20 2b4mB1 GLY 250 HA2 -0.07 0.02 0.32 -0.51 4.01 3.76 2b4mB1 GLY 250 HA3 -0.07 0.03 0.32 -0.51 4.01 3.78 2b4mB1 VAL 251 H -0.17 0.22 -0.45 -0.55 8.24 7.29 2b4mB1 VAL 251 HA -0.12 0.02 0.63 -0.75 4.13 3.90 2b4mB1 VAL 251 HB -0.35 -0.04 0.01 -0.04 2.12 1.69 2b4mB1 VAL 251 HG13 -0.44 0.07 -0.26 -0.04 0.97 0.31 2b4mB1 VAL 251 HG23 -0.52 -0.02 -0.31 -0.04 0.95 0.07 2b4mB1 LYS 252 H -0.04 0.06 0.24 -0.55 8.42 8.12 2b4mB1 LYS 252 HA -0.12 0.21 0.83 -0.75 4.32 4.49 2b4mB1 LYS 252 HB2 -0.32 -0.05 0.02 -0.04 1.87 1.48 2b4mB1 LYS 252 HB3 -0.57 0.05 0.02 -0.04 1.79 1.25 2b4mB1 LYS 252 HG2 -0.22 0.01 -0.05 -0.04 1.46 1.16 2b4mB1 LYS 252 HG3 -0.15 0.05 -0.42 -0.04 1.46 0.89 2b4mB1 LYS 252 HD2 -0.13 0.11 0.01 -0.04 1.69 1.63 2b4mB1 LYS 252 HD3 -0.21 -0.05 -0.02 -0.04 1.68 1.35 2b4mB1 LYS 252 HE2 -0.13 -0.00 -0.01 -0.04 2.99 2.80 2b4mB1 LYS 252 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.85 2b4mB1 MET 253 H -0.18 0.33 0.15 -0.55 8.47 8.23 2b4mB1 MET 253 HA 0.18 0.15 0.50 -0.75 4.52 4.60 2b4mB1 MET 253 HB2 0.09 0.03 0.07 -0.04 2.15 2.30 2b4mB1 MET 253 HB3 0.25 -0.03 0.05 -0.04 2.03 2.26 2b4mB1 MET 253 HG2 0.06 0.01 -0.05 -0.04 2.63 2.61 2b4mB1 MET 253 HG3 0.15 0.03 -0.12 -0.04 2.56 2.58 2b4mB1 MET 253 HE3 0.12 0.02 -0.14 -0.04 2.10 2.06 2b4mB1 GLY 254 H 0.04 0.72 0.26 -0.55 8.43 8.91 2b4mB1 GLY 254 HA2 -1.74 0.01 0.23 -0.51 4.01 2.01 2b4mB1 GLY 254 HA3 -0.62 0.12 0.65 -0.51 4.01 3.65 2b4mB1 LEU 255 H -0.12 0.16 0.15 -0.55 8.37 8.01 2b4mB1 LEU 255 HA -0.02 0.29 0.78 -0.75 4.35 4.64 2b4mB1 LEU 255 HB2 -0.05 -0.06 0.11 -0.04 1.64 1.60 2b4mB1 LEU 255 HB3 -0.05 0.11 -0.02 -0.04 1.64 1.64 2b4mB1 LEU 255 HG 0.09 -0.10 0.02 -0.04 1.64 1.61 2b4mB1 LEU 255 HD13 -0.17 0.01 -0.05 -0.04 0.93 0.67 2b4mB1 LEU 255 HD23 0.06 0.01 -0.12 -0.04 0.89 0.80 2b4mB1 VAL 256 H -0.09 0.63 0.27 -0.55 8.24 8.51 2b4mB1 VAL 256 HA -0.18 0.35 0.96 -0.75 4.13 4.50 2b4mB1 VAL 256 HB -0.24 -0.10 -0.06 -0.04 2.12 1.68 2b4mB1 VAL 256 HG13 -0.49 0.01 -0.24 -0.04 0.97 0.21 2b4mB1 VAL 256 HG23 -0.36 -0.01 -0.37 -0.04 0.95 0.17 2b4mB1 VAL 257 H -0.15 0.50 0.26 -0.55 8.24 8.29 2b4mB1 VAL 257 HA -0.16 0.26 0.92 -0.75 4.13 4.40 2b4mB1 VAL 257 HB -0.16 0.09 0.17 -0.04 2.12 2.18 2b4mB1 VAL 257 HG13 -0.06 0.01 -0.06 -0.04 0.97 0.81 2b4mB1 VAL 257 HG23 -0.09 0.01 -0.14 -0.04 0.95 0.69 2b4mB1 PRO 258 HA -0.16 0.12 0.69 -0.51 4.44 4.58 2b4mB1 PRO 258 HB2 -1.44 -0.11 0.02 -0.04 2.28 0.70 2b4mB1 PRO 258 HB3 -0.18 0.07 0.12 -0.04 2.02 1.98 2b4mB1 PRO 258 HG2 -0.55 0.13 0.08 -0.04 2.03 1.65 2b4mB1 PRO 258 HG3 -0.15 0.03 0.05 -0.04 2.03 1.91 2b4mB1 PRO 258 HD2 -0.35 0.06 0.30 -0.04 3.68 3.64 2b4mB1 PRO 258 HD3 -0.20 0.30 0.31 -0.04 3.65 4.02 2b4mB1 GLN 259 H -0.07 0.72 0.29 -0.55 8.47 8.87 2b4mB1 GLN 259 HA -0.08 0.12 0.19 -0.75 4.36 3.84 2b4mB1 GLN 259 HB2 0.04 0.05 0.06 -0.04 2.15 2.25 2b4mB1 GLN 259 HB3 0.02 -0.01 -0.05 -0.04 2.02 1.93 2b4mB1 GLN 259 HG2 0.01 -0.00 -0.13 -0.04 2.40 2.24 2b4mB1 GLN 259 HG3 -0.01 -0.03 -0.44 -0.04 2.39 1.88 2b4mB1 GLN 259 HE21 0.07 -0.04 0.01 -0.04 6.97 6.98 2b4mB1 GLN 259 HE22 0.06 0.40 -0.14 -0.04 7.69 7.97 2b4mB1 TYR 260 H -0.36 0.06 -0.33 -0.55 8.29 7.11 2b4mB1 TYR 260 HA -0.04 0.08 0.41 -0.75 4.56 4.26 2b4mB1 TYR 260 HB2 -0.08 0.03 0.07 -0.04 3.06 3.04 2b4mB1 TYR 260 HB3 -0.11 -0.01 0.07 -0.04 2.98 2.89 2b4mB1 TYR 260 HD2 -0.22 -0.03 -0.12 -0.04 7.15 6.74 2b4mB1 TYR 260 HE2 -0.49 -0.00 -0.24 -0.04 6.85 6.08 2b4mB1 MET 261 H -0.36 0.30 -0.38 -0.55 8.47 7.49 2b4mB1 MET 261 HA 0.02 0.04 0.52 -0.75 4.52 4.34 2b4mB1 MET 261 HB2 -0.16 0.22 0.14 -0.04 2.15 2.31 2b4mB1 MET 261 HB3 -0.05 -0.11 0.10 -0.04 2.03 1.94 2b4mB1 MET 261 HG2 0.00 0.02 -0.01 -0.04 2.63 2.60 2b4mB1 MET 261 HG3 -0.29 -0.02 -0.01 -0.04 2.56 2.20 2b4mB1 MET 261 HE3 0.01 -0.01 -0.09 -0.04 2.10 1.98 2b4mB1 LYS 262 H 0.02 0.53 0.04 -0.55 8.42 8.46 2b4mB1 LYS 262 HA -0.00 0.13 0.20 -0.75 4.32 3.90 2b4mB1 LYS 262 HB2 0.02 -0.01 0.14 -0.04 1.87 1.97 2b4mB1 LYS 262 HB3 0.01 -0.05 -0.04 -0.04 1.79 1.67 2b4mB1 LYS 262 HG2 0.02 -0.07 0.02 -0.04 1.46 1.39 2b4mB1 LYS 262 HG3 0.02 0.10 0.03 -0.04 1.46 1.57 2b4mB1 LYS 262 HD2 0.04 0.15 0.14 -0.04 1.69 1.98 2b4mB1 LYS 262 HD3 0.02 -0.08 0.05 -0.04 1.68 1.64 2b4mB1 LYS 262 HE2 0.05 0.17 0.08 -0.04 2.99 3.25 2b4mB1 LYS 262 HE3 0.05 -0.04 0.06 -0.04 2.99 3.02 2b4mB1 ASN 263 H 0.01 0.09 -0.25 -0.55 8.53 7.83 2b4mB1 ASN 263 HA 0.01 0.12 0.36 -0.75 4.76 4.49 2b4mB1 ASN 263 HB2 0.02 0.02 -0.02 -0.04 2.88 2.86 2b4mB1 ASN 263 HB3 0.02 -0.02 0.11 -0.04 2.79 2.86 2b4mB1 ASN 263 HD21 0.02 0.02 0.00 -0.04 7.03 7.02 2b4mB1 ASN 263 HD22 0.02 0.04 0.00 -0.04 7.74 7.75 2b4mB1 VAL 264 H -0.00 0.50 -0.54 -0.55 8.24 7.64 2b4mB1 VAL 264 HA 0.00 0.02 0.93 -0.75 4.13 4.33 2b4mB1 VAL 264 HB -0.02 0.14 0.07 -0.04 2.12 2.27 2b4mB1 VAL 264 HG13 -0.01 -0.02 -0.18 -0.04 0.97 0.72 2b4mB1 VAL 264 HG23 0.03 -0.02 -0.18 -0.04 0.95 0.73 2b4mB1 ASN 265 H -0.01 -0.08 0.16 -0.55 8.53 8.06 2b4mB1 ASN 265 HA -0.01 0.30 0.91 -0.75 4.76 5.21 2b4mB1 ASN 265 HB2 0.00 -0.05 -0.00 -0.04 2.88 2.79 2b4mB1 ASN 265 HB3 0.01 -0.05 0.01 -0.04 2.79 2.71 2b4mB1 ASN 265 HD21 0.01 0.29 -0.02 -0.04 7.03 7.27 2b4mB1 ASN 265 HD22 0.01 -0.11 -0.14 -0.04 7.74 7.45 2b4mB1 SER 266 H -0.02 0.03 0.24 -0.55 8.46 8.17 2b4mB1 SER 266 HA -0.03 0.11 1.08 -0.75 4.49 4.90 2b4mB1 SER 266 HB2 0.00 0.12 0.05 -0.04 3.95 4.09 2b4mB1 SER 266 HB3 -0.01 -0.08 0.11 -0.04 3.93 3.91 2b4mB1 ILE 267 H -0.14 0.65 0.20 -0.55 8.25 8.41 2b4mB1 ILE 267 HA -0.27 0.13 0.58 -0.75 4.18 3.87 2b4mB1 ILE 267 HB -0.85 -0.01 0.13 -0.04 1.89 1.12 2b4mB1 ILE 267 HG12 -0.21 -0.01 -0.01 -0.04 1.49 1.22 2b4mB1 ILE 267 HG13 -0.17 0.22 -0.12 -0.04 1.21 1.10 2b4mB1 ILE 267 HG23 -0.81 0.01 -0.06 -0.04 0.93 0.03 2b4mB1 ILE 267 HD13 -0.11 -0.04 0.01 -0.04 0.88 0.70 2b4mB1 GLU 268 H -0.07 0.08 -0.09 -0.55 8.60 7.97 2b4mB1 GLU 268 HA 0.05 0.17 0.40 -0.75 4.29 4.15 2b4mB1 GLU 268 HB2 0.03 -0.05 0.03 -0.04 2.09 2.06 2b4mB1 GLU 268 HB3 0.05 0.09 0.03 -0.04 1.99 2.12 2b4mB1 GLU 268 HG2 0.19 -0.09 0.08 -0.04 2.34 2.48 2b4mB1 GLU 268 HG3 0.09 0.03 0.05 -0.04 2.34 2.46 2b4mB1 ASP 269 H -0.05 0.17 -0.52 -0.55 8.40 7.46 2b4mB1 ASP 269 HA 0.01 0.10 0.45 -0.75 4.63 4.45 2b4mB1 ASP 269 HB2 -0.02 0.24 0.15 -0.04 2.71 3.04 2b4mB1 ASP 269 HB3 0.02 0.05 0.17 -0.04 2.70 2.89 2b4mB1 LEU 270 H -0.11 0.44 -0.52 -0.55 8.37 7.63 2b4mB1 LEU 270 HA 0.13 -0.02 0.50 -0.75 4.35 4.20 2b4mB1 LEU 270 HB2 -0.45 0.13 -0.00 -0.04 1.64 1.28 2b4mB1 LEU 270 HB3 -0.82 -0.02 -0.00 -0.04 1.64 0.75 2b4mB1 LEU 270 HG -0.31 0.08 0.11 -0.04 1.64 1.48 2b4mB1 LEU 270 HD13 -0.84 -0.01 -0.07 -0.04 0.93 -0.03 2b4mB1 LEU 270 HD23 -0.05 -0.03 -0.17 -0.04 0.89 0.60 2b4mB1 LYS 271 H -0.01 0.26 -0.22 -0.55 8.42 7.89 2b4mB1 LYS 271 HA 0.09 0.12 0.49 -0.75 4.32 4.27 2b4mB1 LYS 271 HB2 0.04 0.10 0.13 -0.04 1.87 2.10 2b4mB1 LYS 271 HB3 0.05 -0.01 0.07 -0.04 1.79 1.86 2b4mB1 LYS 271 HG2 0.04 0.18 0.08 -0.04 1.46 1.72 2b4mB1 LYS 271 HG3 0.04 -0.13 0.08 -0.04 1.46 1.41 2b4mB1 LYS 271 HD2 0.10 -0.03 0.06 -0.04 1.69 1.78 2b4mB1 LYS 271 HD3 0.06 -0.09 0.06 -0.04 1.68 1.68 2b4mB1 LYS 271 HE2 0.04 -0.02 0.05 -0.04 2.99 3.03 2b4mB1 LYS 271 HE3 0.04 0.11 0.02 -0.04 2.99 3.12 2b4mB1 LYS 272 H 0.07 0.12 -0.53 -0.55 8.42 7.53 2b4mB1 LYS 272 HA 0.06 0.10 0.19 -0.75 4.32 3.92 2b4mB1 LYS 272 HB2 0.07 0.05 0.11 -0.04 1.87 2.05 2b4mB1 LYS 272 HB3 0.05 0.00 0.08 -0.04 1.79 1.88 2b4mB1 LYS 272 HG2 0.04 0.01 -0.00 -0.04 1.46 1.46 2b4mB1 LYS 272 HG3 0.04 0.01 0.05 -0.04 1.46 1.52 2b4mB1 LYS 272 HD2 0.04 0.02 0.11 -0.04 1.69 1.82 2b4mB1 LYS 272 HD3 0.03 0.01 0.05 -0.04 1.68 1.72 2b4mB1 LYS 272 HE2 0.02 0.00 -0.00 -0.04 2.99 2.98 2b4mB1 LYS 272 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91