============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 4 0.840 -8.064 42.935 20.481 -99.200 -91.000 TYR 11 0.840 -4.364 39.265 26.909 -99.200 -91.000 TYR 24 0.840 7.550 50.361 15.842 -99.200 -91.000 HIS 27 0.900 10.841 46.226 14.220 -99.200 -91.000 TYR 38 0.840 8.868 35.625 21.345 -99.200 -91.000 HIS 40 0.900 10.382 35.444 16.679 -99.200 -91.000 TYR 42 0.840 2.169 35.675 12.410 -99.200 -91.000 TYR 45 0.840 1.338 27.593 7.542 -99.200 -91.000 PHE 48 1.000 -4.249 34.375 12.084 -99.200 -91.000 PHE 50 1.000 -2.459 39.739 10.866 -99.200 -91.000 TYR 56 0.840 1.705 41.501 8.520 -99.200 -91.000 TYR 57 0.840 8.771 43.391 12.476 -99.200 -91.000 TRP 59 1.040 5.994 42.403 22.886 -99.200 -91.000 TRP6 59 1.020 8.225 42.108 23.609 -99.200 -91.000 TYR 68 0.840 8.819 37.691 26.645 -99.200 -91.000 PHE 80 1.000 5.311 45.181 16.932 -99.200 -91.000 HIS 92 0.900 1.453 29.243 19.855 -99.200 -91.000 PHE 100 1.000 1.125 32.011 16.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b2mB1 ALA 1 HA -0.01 -0.03 0.16 -0.75 4.34 3.71 1b2mB1 ALA 1 HB3 0.00 -0.02 0.03 -0.04 1.41 1.38 1b2mB1 CYS 2 H -0.02 0.18 -0.02 -0.55 8.50 8.10 1b2mB1 CYS 2 HA 0.01 0.11 0.66 -0.75 4.58 4.61 1b2mB1 CYS 2 HB2 -0.02 0.02 0.12 -0.04 2.97 3.05 1b2mB1 CYS 2 HB3 -0.02 -0.01 -0.09 -0.04 2.97 2.82 1b2mB1 ASP 3 H 0.03 0.55 0.28 -0.55 8.40 8.72 1b2mB1 ASP 3 HA -0.16 0.16 0.72 -0.75 4.63 4.60 1b2mB1 ASP 3 HB2 0.02 -0.05 0.09 -0.04 2.71 2.73 1b2mB1 ASP 3 HB3 -0.28 0.03 0.05 -0.04 2.70 2.46 1b2mB1 TYR 4 H 0.12 0.55 0.23 -0.55 8.29 8.64 1b2mB1 TYR 4 HA 0.02 0.15 0.70 -0.75 4.56 4.68 1b2mB1 TYR 4 HB2 0.14 -0.07 0.02 -0.04 3.06 3.11 1b2mB1 TYR 4 HB3 0.08 -0.00 -0.13 -0.04 2.98 2.89 1b2mB1 TYR 4 HD2 0.02 -0.01 -0.21 -0.04 7.15 6.90 1b2mB1 TYR 4 HE2 -0.02 -0.01 -0.06 -0.04 6.85 6.72 1b2mB1 THR 5 H 0.09 0.06 -0.03 -0.55 8.28 7.84 1b2mB1 THR 5 HA -0.00 0.35 0.96 -0.75 4.39 4.95 1b2mB1 THR 5 HB 0.01 -0.06 0.11 -0.04 4.32 4.35 1b2mB1 THR 5 HG23 -0.02 0.04 -0.22 -0.04 1.22 0.98 1b2mB1 CYS 6 H -0.01 0.78 0.07 -0.55 8.50 8.80 1b2mB1 CYS 6 HA 0.06 0.15 0.83 -0.75 4.58 4.87 1b2mB1 CYS 6 HB2 0.11 -0.04 0.15 -0.04 2.97 3.14 1b2mB1 CYS 6 HB3 0.09 -0.01 -0.05 -0.04 2.97 2.95 1b2mB1 GLY 7 H 0.03 0.27 -0.02 -0.55 8.43 8.16 1b2mB1 GLY 7 HA2 0.02 0.11 0.30 -0.51 4.01 3.93 1b2mB1 GLY 7 HA3 0.02 -0.01 0.59 -0.51 4.01 4.10 1b2mB1 SER 8 H -0.01 0.14 0.20 -0.55 8.46 8.24 1b2mB1 SER 8 HA -0.03 0.21 0.71 -0.75 4.49 4.64 1b2mB1 SER 8 HB2 -0.02 0.02 0.13 -0.04 3.95 4.04 1b2mB1 SER 8 HB3 -0.01 0.02 -0.05 -0.04 3.93 3.85 1b2mB1 ASN 9 H -0.06 0.55 -0.05 -0.55 8.53 8.42 1b2mB1 ASN 9 HA -0.19 0.14 0.81 -0.75 4.76 4.77 1b2mB1 ASN 9 HB2 -0.12 0.09 0.23 -0.04 2.88 3.04 1b2mB1 ASN 9 HB3 -0.53 0.02 0.01 -0.04 2.79 2.25 1b2mB1 ASN 9 HD21 0.02 -0.03 0.07 -0.04 7.03 7.05 1b2mB1 ASN 9 HD22 0.07 -0.02 0.08 -0.04 7.74 7.83 1b2mB1 CYS 10 H -0.25 0.22 0.17 -0.55 8.50 8.09 1b2mB1 CYS 10 HA -0.14 0.20 0.94 -0.75 4.58 4.82 1b2mB1 CYS 10 HB2 -0.11 0.01 0.14 -0.04 2.97 2.97 1b2mB1 CYS 10 HB3 -0.07 0.04 -0.10 -0.04 2.97 2.79 1b2mB1 TYR 11 H 0.05 0.87 0.39 -0.55 8.29 9.04 1b2mB1 TYR 11 HA 0.04 0.17 0.95 -0.75 4.56 4.97 1b2mB1 TYR 11 HB2 0.11 -0.02 0.04 -0.04 3.06 3.16 1b2mB1 TYR 11 HB3 0.06 -0.01 -0.03 -0.04 2.98 2.96 1b2mB1 TYR 11 HD2 0.01 -0.00 -0.11 -0.04 7.15 7.01 1b2mB1 TYR 11 HE2 -0.02 0.02 -0.25 -0.04 6.85 6.56 1b2mB1 SER 12 H 0.19 0.15 0.22 -0.55 8.46 8.47 1b2mB1 SER 12 HA 0.10 0.11 0.95 -0.75 4.49 4.89 1b2mB1 SER 12 HB2 0.05 -0.01 0.19 -0.04 3.95 4.14 1b2mB1 SER 12 HB3 0.06 0.33 0.18 -0.04 3.93 4.46 1b2mB1 SER 13 H 0.07 0.26 0.15 -0.55 8.46 8.39 1b2mB1 SER 13 HA 0.19 0.09 0.35 -0.75 4.49 4.37 1b2mB1 SER 13 HB2 0.05 0.06 0.01 -0.04 3.95 4.04 1b2mB1 SER 13 HB3 0.06 0.09 0.11 -0.04 3.93 4.14 1b2mB1 SER 14 H 0.05 0.11 -0.21 -0.55 8.46 7.86 1b2mB1 SER 14 HA 0.02 0.15 0.59 -0.75 4.49 4.49 1b2mB1 SER 14 HB2 0.02 0.07 0.04 -0.04 3.95 4.03 1b2mB1 SER 14 HB3 0.02 0.05 0.06 -0.04 3.93 4.02 1b2mB1 ASP 15 H 0.07 0.07 -0.21 -0.55 8.40 7.79 1b2mB1 ASP 15 HA 0.04 0.10 0.35 -0.75 4.63 4.37 1b2mB1 ASP 15 HB2 0.13 0.19 0.24 -0.04 2.71 3.23 1b2mB1 ASP 15 HB3 0.07 0.03 -0.02 -0.04 2.70 2.74 1b2mB1 VAL 16 H 0.04 0.39 -0.24 -0.55 8.24 7.87 1b2mB1 VAL 16 HA -0.11 0.03 0.39 -0.75 4.13 3.68 1b2mB1 VAL 16 HB 0.02 0.12 0.07 -0.04 2.12 2.29 1b2mB1 VAL 16 HG13 -0.18 -0.00 -0.10 -0.04 0.97 0.65 1b2mB1 VAL 16 HG23 -0.15 0.04 -0.11 -0.04 0.95 0.68 1b2mB1 SER 17 H 0.00 0.38 -0.22 -0.55 8.46 8.08 1b2mB1 SER 17 HA -0.05 -0.00 0.27 -0.75 4.49 3.95 1b2mB1 SER 17 HB2 -0.01 0.06 0.21 -0.04 3.95 4.16 1b2mB1 SER 17 HB3 -0.03 -0.01 0.03 -0.04 3.93 3.87 1b2mB1 THR 18 H -0.00 0.67 -0.15 -0.55 8.28 8.25 1b2mB1 THR 18 HA -0.01 0.02 0.41 -0.75 4.39 4.05 1b2mB1 THR 18 HB 0.02 0.09 0.15 -0.04 4.32 4.54 1b2mB1 THR 18 HG23 0.04 -0.01 -0.09 -0.04 1.22 1.12 1b2mB1 ALA 19 H 0.02 0.49 -0.12 -0.55 8.40 8.24 1b2mB1 ALA 19 HA 0.23 0.01 0.41 -0.75 4.34 4.24 1b2mB1 ALA 19 HB3 0.12 0.02 0.12 -0.04 1.41 1.63 1b2mB1 GLN 20 H -0.02 0.71 -0.05 -0.55 8.47 8.57 1b2mB1 GLN 20 HA -0.13 -0.03 0.27 -0.75 4.36 3.71 1b2mB1 GLN 20 HB2 -0.07 -0.03 0.01 -0.04 2.15 2.02 1b2mB1 GLN 20 HB3 -0.13 0.10 0.07 -0.04 2.02 2.02 1b2mB1 GLN 20 HG2 -0.40 0.04 -0.33 -0.04 2.40 1.68 1b2mB1 GLN 20 HG3 -0.45 -0.07 -0.12 -0.04 2.39 1.72 1b2mB1 GLN 20 HE21 -0.11 -0.09 -0.32 -0.04 6.97 6.40 1b2mB1 GLN 20 HE22 -0.26 0.09 -0.26 -0.04 7.69 7.21 1b2mB1 ALA 21 H -0.13 0.62 -0.18 -0.55 8.40 8.16 1b2mB1 ALA 21 HA -0.20 -0.01 0.40 -0.75 4.34 3.78 1b2mB1 ALA 21 HB3 -0.09 0.02 0.10 -0.04 1.41 1.40 1b2mB1 ALA 22 H -0.12 0.49 -0.16 -0.55 8.40 8.07 1b2mB1 ALA 22 HA -0.14 -0.00 0.44 -0.75 4.34 3.89 1b2mB1 ALA 22 HB3 0.06 0.03 0.14 -0.04 1.41 1.60 1b2mB1 GLY 23 H -0.73 0.57 -0.08 -0.55 8.43 7.65 1b2mB1 GLY 23 HA2 -1.80 0.05 0.37 -0.51 4.01 2.12 1b2mB1 GLY 23 HA3 -1.31 0.01 0.26 -0.51 4.01 2.46 1b2mB1 TYR 24 H -0.65 0.75 0.02 -0.55 8.29 7.86 1b2mB1 TYR 24 HA -0.27 0.02 0.38 -0.75 4.56 3.95 1b2mB1 TYR 24 HB2 -1.09 -0.00 0.06 -0.04 3.06 1.99 1b2mB1 TYR 24 HB3 -0.44 0.05 0.07 -0.04 2.98 2.63 1b2mB1 TYR 24 HD2 -0.07 0.01 -0.11 -0.04 7.15 6.93 1b2mB1 TYR 24 HE2 0.06 0.04 -0.02 -0.04 6.85 6.88 1b2mB1 GLN 25 H -0.22 0.49 -0.29 -0.55 8.47 7.90 1b2mB1 GLN 25 HA -0.13 -0.00 0.39 -0.75 4.36 3.87 1b2mB1 GLN 25 HB2 -0.10 0.10 0.15 -0.04 2.15 2.26 1b2mB1 GLN 25 HB3 -0.16 0.17 0.17 -0.04 2.02 2.16 1b2mB1 GLN 25 HG2 -0.07 -0.03 -0.01 -0.04 2.40 2.25 1b2mB1 GLN 25 HG3 -0.09 -0.01 -0.21 -0.04 2.39 2.04 1b2mB1 GLN 25 HE21 -0.05 -0.02 -0.01 -0.04 6.97 6.86 1b2mB1 GLN 25 HE22 -0.06 0.01 -0.04 -0.04 7.69 7.55 1b2mB1 LEU 26 H -0.26 0.43 -0.10 -0.55 8.37 7.89 1b2mB1 LEU 26 HA -0.10 -0.03 0.42 -0.75 4.35 3.88 1b2mB1 LEU 26 HB2 -0.26 0.13 0.16 -0.04 1.64 1.63 1b2mB1 LEU 26 HB3 -0.04 0.15 -0.07 -0.04 1.64 1.64 1b2mB1 LEU 26 HG -0.16 0.03 0.07 -0.04 1.64 1.55 1b2mB1 LEU 26 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.66 1b2mB1 LEU 26 HD23 0.01 -0.03 -0.09 -0.04 0.89 0.74 1b2mB1 HIS 27 H -0.15 0.46 -0.22 -0.55 8.41 7.94 1b2mB1 HIS 27 HA -0.18 0.07 0.42 -0.75 4.63 4.19 1b2mB1 HIS 27 HB2 -0.16 -0.02 0.05 -0.04 3.26 3.09 1b2mB1 HIS 27 HB3 -0.47 0.14 0.18 -0.04 3.20 3.01 1b2mB1 HIS 27 HD2 -0.34 0.06 -0.02 -0.04 6.97 6.63 1b2mB1 HIS 27 HE1 -0.21 -0.06 -0.05 -0.04 7.75 7.38 1b2mB1 GLU 28 H -0.39 0.53 -0.17 -0.55 8.60 8.02 1b2mB1 GLU 28 HA -0.45 0.03 0.57 -0.75 4.29 3.69 1b2mB1 GLU 28 HB2 -0.55 0.03 0.12 -0.04 2.09 1.65 1b2mB1 GLU 28 HB3 -0.23 0.05 0.18 -0.04 1.99 1.95 1b2mB1 GLU 28 HG2 -0.11 -0.05 0.01 -0.04 2.34 2.15 1b2mB1 GLU 28 HG3 -0.19 -0.01 0.13 -0.04 2.34 2.24 1b2mB1 ASP 29 H -0.18 0.55 -0.04 -0.55 8.40 8.18 1b2mB1 ASP 29 HA -0.10 -0.00 0.35 -0.75 4.63 4.13 1b2mB1 ASP 29 HB2 -0.09 0.03 0.14 -0.04 2.71 2.75 1b2mB1 ASP 29 HB3 -0.06 -0.07 0.09 -0.04 2.70 2.62 1b2mB1 GLY 30 H -0.18 0.30 -0.70 -0.55 8.43 7.30 1b2mB1 GLY 30 HA2 -0.10 0.03 0.29 -0.51 4.01 3.72 1b2mB1 GLY 30 HA3 -0.07 -0.04 0.36 -0.51 4.01 3.74 1b2mB1 GLU 31 H -0.04 0.57 -0.03 -0.55 8.60 8.55 1b2mB1 GLU 31 HA 0.02 0.16 0.96 -0.75 4.29 4.68 1b2mB1 GLU 31 HB2 -0.00 -0.04 -0.07 -0.04 2.09 1.93 1b2mB1 GLU 31 HB3 0.04 -0.02 0.02 -0.04 1.99 1.98 1b2mB1 GLU 31 HG2 0.01 -0.03 0.01 -0.04 2.34 2.30 1b2mB1 GLU 31 HG3 -0.01 0.19 -0.37 -0.04 2.34 2.10 1b2mB1 THR 32 H 0.08 0.21 0.19 -0.55 8.28 8.20 1b2mB1 THR 32 HA 0.21 0.36 0.81 -0.75 4.39 5.02 1b2mB1 THR 32 HB 0.18 -0.11 -0.23 -0.04 4.32 4.12 1b2mB1 THR 32 HG23 0.15 0.03 -0.49 -0.04 1.22 0.87 1b2mB1 VAL 33 H 0.39 0.77 0.36 -0.55 8.24 9.21 1b2mB1 VAL 33 HA 0.15 0.16 0.81 -0.75 4.13 4.50 1b2mB1 VAL 33 HB 0.11 -0.06 -0.14 -0.04 2.12 1.99 1b2mB1 VAL 33 HG13 0.17 0.01 -0.17 -0.04 0.97 0.94 1b2mB1 VAL 33 HG23 0.65 0.03 -0.17 -0.04 0.95 1.42 1b2mB1 GLY 34 H 0.10 0.16 0.11 -0.55 8.43 8.25 1b2mB1 GLY 34 HA2 0.13 -0.08 0.46 -0.51 4.01 4.01 1b2mB1 GLY 34 HA3 0.38 0.13 0.51 -0.51 4.01 4.52 1b2mB1 SER 35 H 0.12 0.11 0.17 -0.55 8.46 8.31 1b2mB1 SER 35 HA 0.04 0.15 0.45 -0.75 4.49 4.38 1b2mB1 SER 35 HB2 0.04 0.07 -0.02 -0.04 3.95 3.99 1b2mB1 SER 35 HB3 0.04 0.03 0.11 -0.04 3.93 4.07 1b2mB1 ASN 36 H 0.06 -0.01 -0.21 -0.55 8.53 7.83 1b2mB1 ASN 36 HA -0.07 0.15 0.56 -0.75 4.76 4.65 1b2mB1 ASN 36 HB2 -0.27 -0.02 -0.06 -0.04 2.88 2.48 1b2mB1 ASN 36 HB3 -0.22 0.06 0.05 -0.04 2.79 2.64 1b2mB1 ASN 36 HD21 0.14 -0.02 -0.02 -0.04 7.03 7.09 1b2mB1 ASN 36 HD22 0.31 0.04 -0.02 -0.04 7.74 8.03 1b2mB1 SER 37 H -0.00 0.24 -0.85 -0.55 8.46 7.30 1b2mB1 SER 37 HA 0.10 0.14 0.18 -0.75 4.49 4.15 1b2mB1 SER 37 HB2 0.00 0.03 -0.27 -0.04 3.95 3.67 1b2mB1 SER 37 HB3 0.09 0.01 -0.05 -0.04 3.93 3.94 1b2mB1 TYR 38 H 0.29 0.59 0.21 -0.55 8.29 8.83 1b2mB1 TYR 38 HA 0.21 0.09 0.73 -0.75 4.56 4.83 1b2mB1 TYR 38 HB2 0.20 -0.05 0.09 -0.04 3.06 3.25 1b2mB1 TYR 38 HB3 0.36 0.03 0.16 -0.04 2.98 3.49 1b2mB1 TYR 38 HD2 -0.21 0.05 -0.06 -0.04 7.15 6.89 1b2mB1 TYR 38 HE2 -0.10 -0.06 -0.09 -0.04 6.85 6.55 1b2mB1 PRO 39 HA 0.49 0.17 0.59 -0.51 4.44 5.18 1b2mB1 PRO 39 HB2 0.18 -0.04 -0.07 -0.04 2.28 2.31 1b2mB1 PRO 39 HB3 0.41 -0.08 0.03 -0.04 2.02 2.34 1b2mB1 PRO 39 HG2 0.14 0.03 0.05 -0.04 2.03 2.21 1b2mB1 PRO 39 HG3 0.06 0.16 0.07 -0.04 2.03 2.28 1b2mB1 PRO 39 HD2 0.16 0.34 0.44 -0.04 3.68 4.58 1b2mB1 PRO 39 HD3 0.04 0.01 0.13 -0.04 3.65 3.79 1b2mB1 HIS 40 H 0.07 0.28 0.36 -0.55 8.41 8.57 1b2mB1 HIS 40 HA 0.23 0.16 0.68 -0.75 4.63 4.95 1b2mB1 HIS 40 HB2 0.10 -0.13 0.20 -0.04 3.26 3.39 1b2mB1 HIS 40 HB3 0.09 0.33 0.08 -0.04 3.20 3.67 1b2mB1 HIS 40 HD2 0.14 0.19 -0.26 -0.04 6.97 7.00 1b2mB1 HIS 40 HE1 -0.27 -0.07 -0.03 -0.04 7.75 7.33 1b2mB1 LYS 41 H 0.27 0.14 0.16 -0.55 8.42 8.43 1b2mB1 LYS 41 HA -0.12 0.24 0.66 -0.75 4.32 4.34 1b2mB1 LYS 41 HB2 0.03 0.02 0.14 -0.04 1.87 2.02 1b2mB1 LYS 41 HB3 0.06 -0.05 0.11 -0.04 1.79 1.87 1b2mB1 LYS 41 HG2 -0.03 -0.09 -0.38 -0.04 1.46 0.92 1b2mB1 LYS 41 HG3 -0.24 0.19 0.12 -0.04 1.46 1.49 1b2mB1 LYS 41 HD2 -0.07 -0.04 -0.01 -0.04 1.69 1.54 1b2mB1 LYS 41 HD3 -0.05 0.02 0.02 -0.04 1.68 1.62 1b2mB1 LYS 41 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1b2mB1 LYS 41 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1b2mB1 TYR 42 H 0.02 0.60 -0.01 -0.55 8.29 8.35 1b2mB1 TYR 42 HA 0.11 0.12 0.79 -0.75 4.56 4.82 1b2mB1 TYR 42 HB2 -0.03 0.07 -0.22 -0.04 3.06 2.84 1b2mB1 TYR 42 HB3 0.03 -0.03 -0.17 -0.04 2.98 2.77 1b2mB1 TYR 42 HD2 0.08 0.10 -0.14 -0.04 7.15 7.15 1b2mB1 TYR 42 HE2 0.09 0.07 -0.08 -0.04 6.85 6.89 1b2mB1 ASN 43 H -0.29 0.16 0.08 -0.55 8.53 7.94 1b2mB1 ASN 43 HA -0.03 0.18 0.59 -0.75 4.76 4.75 1b2mB1 ASN 43 HB2 -0.13 -0.10 0.07 -0.04 2.88 2.68 1b2mB1 ASN 43 HB3 -0.05 0.06 -0.02 -0.04 2.79 2.74 1b2mB1 ASN 43 HD21 -0.01 0.06 -0.02 -0.04 7.03 7.01 1b2mB1 ASN 43 HD22 -0.04 -0.04 0.02 -0.04 7.74 7.64 1b2mB1 ASN 44 H -1.23 0.01 -0.09 -0.55 8.53 6.67 1b2mB1 ASN 44 HA -0.18 -0.03 0.23 -0.75 4.76 4.02 1b2mB1 ASN 44 HB2 0.17 0.02 -0.23 -0.04 2.88 2.81 1b2mB1 ASN 44 HB3 0.04 0.28 0.29 -0.04 2.79 3.36 1b2mB1 ASN 44 HD21 -0.31 0.52 0.12 -0.04 7.03 7.32 1b2mB1 ASN 44 HD22 -0.01 0.05 0.05 -0.04 7.74 7.79 1b2mB1 TYR 45 H -0.14 0.03 -0.03 -0.55 8.29 7.60 1b2mB1 TYR 45 HA -0.11 0.15 0.32 -0.75 4.56 4.16 1b2mB1 TYR 45 HB2 -0.09 0.02 0.07 -0.04 3.06 3.02 1b2mB1 TYR 45 HB3 -0.09 -0.08 0.10 -0.04 2.98 2.87 1b2mB1 TYR 45 HD2 -0.04 -0.02 -0.04 -0.04 7.15 7.01 1b2mB1 TYR 45 HE2 -0.03 0.00 -0.04 -0.04 6.85 6.74 1b2mB1 GLU 46 H -0.14 -0.04 -0.27 -0.55 8.60 7.60 1b2mB1 GLU 46 HA -0.46 0.11 0.28 -0.75 4.29 3.47 1b2mB1 GLU 46 HB2 -1.02 -0.11 -0.09 -0.04 2.09 0.82 1b2mB1 GLU 46 HB3 -1.09 0.08 -0.02 -0.04 1.99 0.91 1b2mB1 GLU 46 HG2 -0.01 0.26 0.05 -0.04 2.34 2.60 1b2mB1 GLU 46 HG3 -0.06 0.05 0.06 -0.04 2.34 2.35 1b2mB1 GLY 47 H -0.32 0.50 -0.65 -0.55 8.43 7.41 1b2mB1 GLY 47 HA2 -0.20 0.09 0.28 -0.51 4.01 3.66 1b2mB1 GLY 47 HA3 -0.23 0.05 0.36 -0.51 4.01 3.67 1b2mB1 PHE 48 H -0.44 -0.05 -0.18 -0.55 8.34 7.13 1b2mB1 PHE 48 HA -0.23 0.11 0.49 -0.75 4.62 4.24 1b2mB1 PHE 48 HB2 -1.29 -0.06 -0.03 -0.04 3.15 1.72 1b2mB1 PHE 48 HB3 -0.71 0.05 -0.13 -0.04 3.06 2.23 1b2mB1 PHE 48 HD2 -0.11 0.02 -0.11 -0.04 7.28 7.04 1b2mB1 PHE 48 HE2 0.05 -0.03 -0.14 -0.04 7.38 7.22 1b2mB1 PHE 48 HZ 0.13 0.02 -0.69 -0.04 7.32 6.75 1b2mB1 ASP 49 H 0.00 0.14 0.04 -0.55 8.40 8.03 1b2mB1 ASP 49 HA -0.04 0.18 0.66 -0.75 4.63 4.67 1b2mB1 ASP 49 HB2 0.03 0.04 0.05 -0.04 2.71 2.78 1b2mB1 ASP 49 HB3 0.00 0.04 0.06 -0.04 2.70 2.76 1b2mB1 PHE 50 H -0.06 0.37 -0.06 -0.55 8.34 8.03 1b2mB1 PHE 50 HA -0.01 0.07 0.62 -0.75 4.62 4.55 1b2mB1 PHE 50 HB2 -0.04 0.05 0.07 -0.04 3.15 3.18 1b2mB1 PHE 50 HB3 -0.03 -0.01 -0.01 -0.04 3.06 2.97 1b2mB1 PHE 50 HD2 -0.67 0.08 -0.14 -0.04 7.28 6.51 1b2mB1 PHE 50 HE2 -0.27 -0.05 -0.18 -0.04 7.38 6.84 1b2mB1 PHE 50 HZ -0.27 -0.06 -0.21 -0.04 7.32 6.74 1b2mB1 SER 51 H 0.16 0.14 0.20 -0.55 8.46 8.42 1b2mB1 SER 51 HA 0.10 0.09 0.49 -0.75 4.49 4.42 1b2mB1 SER 51 HB2 0.07 -0.01 0.06 -0.04 3.95 4.02 1b2mB1 SER 51 HB3 0.06 -0.02 0.07 -0.04 3.93 4.01 1b2mB1 VAL 52 H 0.12 0.02 -0.07 -0.55 8.24 7.76 1b2mB1 VAL 52 HA 0.09 0.10 0.57 -0.75 4.13 4.14 1b2mB1 VAL 52 HB 0.08 -0.05 0.00 -0.04 2.12 2.11 1b2mB1 VAL 52 HG13 0.03 -0.01 -0.06 -0.04 0.97 0.90 1b2mB1 VAL 52 HG23 0.14 0.01 -0.31 -0.04 0.95 0.74 1b2mB1 SER 53 H 0.08 0.06 0.10 -0.55 8.46 8.15 1b2mB1 SER 53 HA 0.13 0.22 0.71 -0.75 4.49 4.79 1b2mB1 SER 53 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1b2mB1 SER 53 HB3 0.05 0.03 0.02 -0.04 3.93 3.98 1b2mB1 SER 54 H -0.14 0.09 0.11 -0.55 8.46 7.98 1b2mB1 SER 54 HA -1.02 0.07 0.24 -0.75 4.49 3.02 1b2mB1 SER 54 HB2 -0.55 0.01 0.09 -0.04 3.95 3.45 1b2mB1 SER 54 HB3 -0.19 0.00 0.13 -0.04 3.93 3.84 1b2mB1 PRO 55 HA -0.39 0.03 0.41 -0.51 4.44 3.98 1b2mB1 PRO 55 HB2 -0.35 0.11 0.02 -0.04 2.28 2.02 1b2mB1 PRO 55 HB3 -0.12 0.03 0.12 -0.04 2.02 2.00 1b2mB1 PRO 55 HG2 0.13 -0.03 0.06 -0.04 2.03 2.15 1b2mB1 PRO 55 HG3 0.10 0.07 0.08 -0.04 2.03 2.25 1b2mB1 PRO 55 HD2 0.03 0.07 0.43 -0.04 3.68 4.16 1b2mB1 PRO 55 HD3 -0.02 0.10 0.17 -0.04 3.65 3.86 1b2mB1 TYR 56 H -0.29 0.21 0.21 -0.55 8.29 7.87 1b2mB1 TYR 56 HA -0.21 0.33 0.97 -0.75 4.56 4.89 1b2mB1 TYR 56 HB2 0.09 0.23 0.08 -0.04 3.06 3.42 1b2mB1 TYR 56 HB3 -0.01 -0.03 0.01 -0.04 2.98 2.90 1b2mB1 TYR 56 HD2 0.04 0.08 -0.22 -0.04 7.15 7.00 1b2mB1 TYR 56 HE2 0.11 0.06 -0.28 -0.04 6.85 6.70 1b2mB1 TYR 57 H -0.22 0.53 0.36 -0.55 8.29 8.41 1b2mB1 TYR 57 HA -0.09 0.16 0.90 -0.75 4.56 4.78 1b2mB1 TYR 57 HB2 -1.33 -0.05 -0.09 -0.04 3.06 1.56 1b2mB1 TYR 57 HB3 -0.41 0.05 -0.13 -0.04 2.98 2.44 1b2mB1 TYR 57 HD2 -0.22 0.02 -0.39 -0.04 7.15 6.51 1b2mB1 TYR 57 HE2 0.01 -0.03 -0.19 -0.04 6.85 6.60 1b2mB1 GLU 58 H 0.03 0.81 0.32 -0.55 8.60 9.21 1b2mB1 GLU 58 HA -0.17 0.20 0.97 -0.75 4.29 4.54 1b2mB1 GLU 58 HB2 0.01 -0.10 -0.06 -0.04 2.09 1.89 1b2mB1 GLU 58 HB3 -0.04 0.11 0.08 -0.04 1.99 2.10 1b2mB1 GLU 58 HG2 -0.14 0.02 -0.32 -0.04 2.34 1.85 1b2mB1 GLU 58 HG3 -0.23 -0.05 -0.11 -0.04 2.34 1.91 1b2mB1 TRP 59 H -0.03 0.49 0.31 -0.55 7.97 8.19 1b2mB1 TRP 59 HA -0.20 0.14 0.76 -0.75 4.62 4.57 1b2mB1 TRP 59 HB2 0.19 0.04 -0.15 -0.04 3.23 3.27 1b2mB1 TRP 59 HB3 0.15 -0.03 -0.01 -0.04 3.23 3.29 1b2mB1 TRP 59 HD1 -0.01 -0.16 -0.30 -0.04 7.22 6.71 1b2mB1 TRP 59 HE1 0.02 -0.09 0.08 -0.04 10.20 10.17 1b2mB1 TRP 59 HE3 0.17 -0.04 -0.00 -0.04 7.59 7.67 1b2mB1 TRP 59 HZ2 0.13 0.04 -0.01 -0.04 7.44 7.56 1b2mB1 TRP 59 HZ3 0.30 0.12 -0.32 -0.04 7.13 7.19 1b2mB1 TRP 59 HH2 0.22 0.06 -0.14 -0.04 7.19 7.30 1b2mB1 PRO 60 HA -0.55 0.23 0.75 -0.51 4.44 4.37 1b2mB1 PRO 60 HB2 -1.15 -0.10 0.07 -0.04 2.28 1.06 1b2mB1 PRO 60 HB3 -0.73 0.30 0.13 -0.04 2.02 1.68 1b2mB1 PRO 60 HG2 -2.10 -0.01 0.04 -0.04 2.03 -0.09 1b2mB1 PRO 60 HG3 -1.46 0.07 -0.01 -0.04 2.03 0.59 1b2mB1 PRO 60 HD2 -2.11 0.09 0.18 -0.04 3.68 1.80 1b2mB1 PRO 60 HD3 -1.22 0.15 0.14 -0.04 3.65 2.67 1b2mB1 ILE 61 H -0.33 0.39 0.11 -0.55 8.25 7.87 1b2mB1 ILE 61 HA -0.20 0.13 0.79 -0.75 4.18 4.15 1b2mB1 ILE 61 HB -0.25 0.01 -0.07 -0.04 1.89 1.55 1b2mB1 ILE 61 HG12 -0.68 0.01 -0.26 -0.04 1.49 0.52 1b2mB1 ILE 61 HG13 -0.23 0.06 0.01 -0.04 1.21 1.01 1b2mB1 ILE 61 HG23 -0.50 -0.02 -0.19 -0.04 0.93 0.17 1b2mB1 ILE 61 HD13 -0.54 -0.03 -0.21 -0.04 0.88 0.06 1b2mB1 LEU 62 H -0.09 0.29 0.08 -0.55 8.37 8.11 1b2mB1 LEU 62 HA 0.00 0.17 0.96 -0.75 4.35 4.72 1b2mB1 LEU 62 HB2 0.03 0.08 0.01 -0.04 1.64 1.72 1b2mB1 LEU 62 HB3 0.03 -0.08 -0.02 -0.04 1.64 1.53 1b2mB1 LEU 62 HG -0.06 0.01 -0.14 -0.04 1.64 1.41 1b2mB1 LEU 62 HD13 0.07 -0.01 -0.28 -0.04 0.93 0.67 1b2mB1 LEU 62 HD23 -0.07 0.02 -0.25 -0.04 0.89 0.55 1b2mB1 SER 63 H 0.14 0.18 0.18 -0.55 8.46 8.41 1b2mB1 SER 63 HA 0.31 0.14 0.27 -0.75 4.49 4.46 1b2mB1 SER 63 HB2 -0.01 0.05 0.15 -0.04 3.95 4.10 1b2mB1 SER 63 HB3 0.10 -0.02 0.14 -0.04 3.93 4.11 1b2mB1 SER 64 H 0.07 0.03 -0.48 -0.55 8.46 7.54 1b2mB1 SER 64 HA 0.04 0.15 0.53 -0.75 4.49 4.45 1b2mB1 SER 64 HB2 0.03 0.06 0.10 -0.04 3.95 4.10 1b2mB1 SER 64 HB3 0.03 -0.01 0.04 -0.04 3.93 3.96 1b2mB1 GLY 65 H 0.10 0.45 -0.30 -0.55 8.43 8.14 1b2mB1 GLY 65 HA2 0.09 0.00 0.30 -0.51 4.01 3.90 1b2mB1 GLY 65 HA3 0.06 0.11 0.49 -0.51 4.01 4.15 1b2mB1 ASP 66 H 0.05 -0.11 -0.60 -0.55 8.40 7.20 1b2mB1 ASP 66 HA 0.04 0.15 0.58 -0.75 4.63 4.65 1b2mB1 ASP 66 HB2 0.03 -0.10 -0.13 -0.04 2.71 2.47 1b2mB1 ASP 66 HB3 0.03 0.10 -0.03 -0.04 2.70 2.76 1b2mB1 VAL 67 H 0.06 0.17 0.12 -0.55 8.24 8.04 1b2mB1 VAL 67 HA 0.14 0.08 0.72 -0.75 4.13 4.31 1b2mB1 VAL 67 HB 0.11 -0.02 0.10 -0.04 2.12 2.27 1b2mB1 VAL 67 HG13 0.31 0.05 -0.06 -0.04 0.97 1.22 1b2mB1 VAL 67 HG23 0.10 0.01 -0.09 -0.04 0.95 0.93 1b2mB1 TYR 68 H 0.15 0.18 0.13 -0.55 8.29 8.20 1b2mB1 TYR 68 HA -0.09 -0.00 0.43 -0.75 4.56 4.14 1b2mB1 TYR 68 HB2 -0.55 0.06 0.07 -0.04 3.06 2.60 1b2mB1 TYR 68 HB3 -1.05 0.05 0.09 -0.04 2.98 2.03 1b2mB1 TYR 68 HD2 -0.53 0.05 -0.16 -0.04 7.15 6.47 1b2mB1 TYR 68 HE2 0.04 0.14 -0.46 -0.04 6.85 6.53 1b2mB1 SER 69 H -0.51 0.11 0.23 -0.55 8.46 7.75 1b2mB1 SER 69 HA 0.00 0.21 0.75 -0.75 4.49 4.70 1b2mB1 SER 69 HB2 -0.03 -0.02 0.12 -0.04 3.95 3.97 1b2mB1 SER 69 HB3 0.00 0.09 -0.12 -0.04 3.93 3.85 1b2mB1 GLY 70 H -1.32 0.10 0.16 -0.55 8.43 6.83 1b2mB1 GLY 70 HA2 -0.31 -0.05 0.34 -0.51 4.01 3.48 1b2mB1 GLY 70 HA3 -0.18 0.17 0.71 -0.51 4.01 4.20 1b2mB1 GLY 71 H -0.01 0.04 0.16 -0.55 8.43 8.07 1b2mB1 GLY 71 HA2 0.03 0.02 0.37 -0.51 4.01 3.92 1b2mB1 GLY 71 HA3 -0.02 0.17 0.59 -0.51 4.01 4.25 1b2mB1 SER 72 H 0.06 0.10 0.14 -0.55 8.46 8.21 1b2mB1 SER 72 HA 0.11 0.08 0.39 -0.75 4.49 4.31 1b2mB1 SER 72 HB2 0.05 0.02 0.15 -0.04 3.95 4.12 1b2mB1 SER 72 HB3 0.05 0.01 0.15 -0.04 3.93 4.10 1b2mB1 PRO 73 HA -0.19 0.09 0.45 -0.51 4.44 4.27 1b2mB1 PRO 73 HB2 -0.31 0.09 0.00 -0.04 2.28 2.03 1b2mB1 PRO 73 HB3 -0.32 -0.01 0.08 -0.04 2.02 1.73 1b2mB1 PRO 73 HG2 0.06 0.11 0.10 -0.04 2.03 2.26 1b2mB1 PRO 73 HG3 0.19 0.01 0.06 -0.04 2.03 2.25 1b2mB1 PRO 73 HD2 0.11 0.00 0.23 -0.04 3.68 3.98 1b2mB1 PRO 73 HD3 0.21 0.19 0.20 -0.04 3.65 4.21 1b2mB1 GLY 74 H 0.03 -0.00 -0.21 -0.55 8.43 7.70 1b2mB1 GLY 74 HA2 0.03 -0.00 0.30 -0.51 4.01 3.83 1b2mB1 GLY 74 HA3 -0.00 0.08 0.64 -0.51 4.01 4.22 1b2mB1 ALA 75 H 0.05 0.06 0.22 -0.55 8.40 8.18 1b2mB1 ALA 75 HA 0.22 0.32 0.91 -0.75 4.34 5.02 1b2mB1 ALA 75 HB3 0.12 -0.06 0.13 -0.04 1.41 1.56 1b2mB1 ASP 76 H -0.01 0.09 0.13 -0.55 8.40 8.06 1b2mB1 ASP 76 HA -0.03 0.26 1.10 -0.75 4.63 5.20 1b2mB1 ASP 76 HB2 -0.01 0.22 0.19 -0.04 2.71 3.07 1b2mB1 ASP 76 HB3 -0.00 0.03 0.08 -0.04 2.70 2.77 1b2mB1 ARG 77 H -0.17 0.79 0.44 -0.55 8.46 8.96 1b2mB1 ARG 77 HA -0.28 0.15 1.07 -0.75 4.34 4.52 1b2mB1 ARG 77 HB2 -0.43 -0.12 -0.14 -0.04 1.90 1.17 1b2mB1 ARG 77 HB3 -0.33 0.05 -0.09 -0.04 1.80 1.38 1b2mB1 ARG 77 HG2 -0.15 -0.04 -0.74 -0.04 1.67 0.70 1b2mB1 ARG 77 HG3 -0.32 -0.03 -0.28 -0.04 1.67 1.00 1b2mB1 ARG 77 HD2 -0.33 -0.08 -0.32 -0.04 3.22 2.45 1b2mB1 ARG 77 HD3 -0.39 0.13 -0.26 -0.04 3.22 2.65 1b2mB1 VAL 78 H -0.14 0.85 0.39 -0.55 8.24 8.79 1b2mB1 VAL 78 HA -0.21 0.15 1.01 -0.75 4.13 4.32 1b2mB1 VAL 78 HB 0.18 0.04 0.06 -0.04 2.12 2.36 1b2mB1 VAL 78 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 1b2mB1 VAL 78 HG23 -0.11 -0.02 -0.06 -0.04 0.95 0.72 1b2mB1 VAL 79 H -0.26 0.77 0.37 -0.55 8.24 8.57 1b2mB1 VAL 79 HA -0.29 0.53 1.13 -0.75 4.13 4.75 1b2mB1 VAL 79 HB -0.59 -0.12 0.13 -0.04 2.12 1.49 1b2mB1 VAL 79 HG13 -0.38 0.01 -0.13 -0.04 0.97 0.43 1b2mB1 VAL 79 HG23 -0.63 -0.01 -0.21 -0.04 0.95 0.06 1b2mB1 PHE 80 H -0.54 0.42 0.24 -0.55 8.34 7.90 1b2mB1 PHE 80 HA -0.08 0.11 1.00 -0.75 4.62 4.90 1b2mB1 PHE 80 HB2 -0.02 0.02 -0.05 -0.04 3.15 3.06 1b2mB1 PHE 80 HB3 -0.06 -0.08 -0.15 -0.04 3.06 2.73 1b2mB1 PHE 80 HD2 0.10 0.10 -0.24 -0.04 7.28 7.21 1b2mB1 PHE 80 HE2 -0.11 0.02 -0.18 -0.04 7.38 7.07 1b2mB1 PHE 80 HZ -0.17 0.10 -0.44 -0.04 7.32 6.77 1b2mB1 ASN 81 H 0.23 0.35 0.19 -0.55 8.53 8.75 1b2mB1 ASN 81 HA 0.19 0.37 1.18 -0.75 4.76 5.75 1b2mB1 ASN 81 HB2 0.01 0.26 0.21 -0.04 2.88 3.32 1b2mB1 ASN 81 HB3 0.17 -0.05 -0.09 -0.04 2.79 2.78 1b2mB1 ASN 81 HD21 0.05 -0.09 -0.01 -0.04 7.03 6.94 1b2mB1 ASN 81 HD22 0.04 0.75 0.09 -0.04 7.74 8.58 1b2mB1 GLU 82 H 0.19 0.40 0.14 -0.55 8.60 8.78 1b2mB1 GLU 82 HA 0.45 0.11 0.40 -0.75 4.29 4.49 1b2mB1 GLU 82 HB2 0.24 0.06 0.14 -0.04 2.09 2.49 1b2mB1 GLU 82 HB3 0.15 -0.00 0.06 -0.04 1.99 2.16 1b2mB1 GLU 82 HG2 0.15 0.00 0.02 -0.04 2.34 2.47 1b2mB1 GLU 82 HG3 0.19 -0.01 -0.08 -0.04 2.34 2.40 1b2mB1 ASN 83 H 0.13 0.07 -0.29 -0.55 8.53 7.89 1b2mB1 ASN 83 HA 0.08 0.23 0.65 -0.75 4.76 4.96 1b2mB1 ASN 83 HB2 0.02 -0.05 0.02 -0.04 2.88 2.83 1b2mB1 ASN 83 HB3 0.01 0.03 0.12 -0.04 2.79 2.91 1b2mB1 ASN 83 HD21 0.06 0.02 -0.09 -0.04 7.03 6.98 1b2mB1 ASN 83 HD22 0.07 0.08 -0.10 -0.04 7.74 7.75 1b2mB1 ASN 84 H -0.02 0.44 -0.65 -0.55 8.53 7.75 1b2mB1 ASN 84 HA -0.54 0.07 0.19 -0.75 4.76 3.73 1b2mB1 ASN 84 HB2 -1.53 0.04 -0.18 -0.04 2.88 1.17 1b2mB1 ASN 84 HB3 -0.47 0.10 0.04 -0.04 2.79 2.42 1b2mB1 ASN 84 HD21 -0.34 -0.04 -0.03 -0.04 7.03 6.58 1b2mB1 ASN 84 HD22 -0.60 0.03 -0.04 -0.04 7.74 7.09 1b2mB1 GLN 85 H 0.02 -0.02 -0.28 -0.55 8.47 7.64 1b2mB1 GLN 85 HA -0.06 0.21 0.88 -0.75 4.36 4.64 1b2mB1 GLN 85 HB2 0.03 -0.10 -0.05 -0.04 2.15 2.00 1b2mB1 GLN 85 HB3 0.00 0.07 -0.04 -0.04 2.02 2.02 1b2mB1 GLN 85 HG2 -0.03 0.07 -0.10 -0.04 2.40 2.30 1b2mB1 GLN 85 HG3 -0.02 0.10 -0.32 -0.04 2.39 2.11 1b2mB1 GLN 85 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1b2mB1 GLN 85 HE22 -0.00 0.02 -0.02 -0.04 7.69 7.65 1b2mB1 LEU 86 H -0.03 0.16 0.10 -0.55 8.37 8.06 1b2mB1 LEU 86 HA -0.02 0.04 0.49 -0.75 4.35 4.10 1b2mB1 LEU 86 HB2 -0.04 0.01 0.12 -0.04 1.64 1.70 1b2mB1 LEU 86 HB3 -0.03 0.02 0.06 -0.04 1.64 1.64 1b2mB1 LEU 86 HG -0.06 -0.01 -0.05 -0.04 1.64 1.48 1b2mB1 LEU 86 HD13 0.02 0.00 -0.08 -0.04 0.93 0.83 1b2mB1 LEU 86 HD23 -0.16 0.01 -0.14 -0.04 0.89 0.56 1b2mB1 ALA 87 H -0.17 0.59 0.51 -0.55 8.40 8.79 1b2mB1 ALA 87 HA -0.28 0.04 0.74 -0.75 4.34 4.09 1b2mB1 ALA 87 HB3 -0.78 0.01 -0.13 -0.04 1.41 0.47 1b2mB1 GLY 88 H -0.42 0.49 0.38 -0.55 8.43 8.34 1b2mB1 GLY 88 HA2 -0.20 0.09 0.37 -0.51 4.01 3.75 1b2mB1 GLY 88 HA3 -0.27 0.08 0.35 -0.51 4.01 3.66 1b2mB1 VAL 89 H -0.23 0.27 0.19 -0.55 8.24 7.92 1b2mB1 VAL 89 HA -0.32 0.32 1.08 -0.75 4.13 4.46 1b2mB1 VAL 89 HB -0.46 -0.02 0.16 -0.04 2.12 1.76 1b2mB1 VAL 89 HG13 -0.24 0.01 -0.05 -0.04 0.97 0.65 1b2mB1 VAL 89 HG23 -0.77 -0.02 -0.09 -0.04 0.95 0.03 1b2mB1 ILE 90 H -0.28 0.59 0.27 -0.55 8.25 8.28 1b2mB1 ILE 90 HA -0.16 0.16 1.04 -0.75 4.18 4.47 1b2mB1 ILE 90 HB -0.13 0.06 0.02 -0.04 1.89 1.80 1b2mB1 ILE 90 HG12 -0.50 -0.01 -0.19 -0.04 1.49 0.75 1b2mB1 ILE 90 HG13 -0.62 0.02 -0.25 -0.04 1.21 0.32 1b2mB1 ILE 90 HG23 -0.51 -0.04 -0.35 -0.04 0.93 -0.01 1b2mB1 ILE 90 HD13 -1.04 -0.01 -0.20 -0.04 0.88 -0.41 1b2mB1 THR 91 H 0.11 0.59 0.32 -0.55 8.28 8.75 1b2mB1 THR 91 HA 0.06 0.39 0.84 -0.75 4.39 4.93 1b2mB1 THR 91 HB 0.05 0.01 -0.21 -0.04 4.32 4.14 1b2mB1 THR 91 HG23 0.08 0.02 -0.20 -0.04 1.22 1.07 1b2mB1 HIS 92 H 0.08 0.38 0.27 -0.55 8.41 8.60 1b2mB1 HIS 92 HA -0.04 0.34 0.70 -0.75 4.63 4.88 1b2mB1 HIS 92 HB2 -0.00 -0.15 0.16 -0.04 3.26 3.23 1b2mB1 HIS 92 HB3 -0.06 0.05 0.02 -0.04 3.20 3.17 1b2mB1 HIS 92 HD2 0.00 -0.03 0.06 -0.04 6.97 6.96 1b2mB1 HIS 92 HE1 -0.92 0.11 -0.15 -0.04 7.75 6.75 1b2mB1 THR 93 H 0.12 -0.02 -0.06 -0.55 8.28 7.77 1b2mB1 THR 93 HA 0.07 0.01 0.36 -0.75 4.39 4.08 1b2mB1 THR 93 HB 0.06 -0.03 -0.00 -0.04 4.32 4.31 1b2mB1 THR 93 HG23 0.04 0.00 -0.10 -0.04 1.22 1.12 1b2mB1 GLY 94 H 0.05 0.15 0.24 -0.55 8.43 8.32 1b2mB1 GLY 94 HA2 0.04 -0.04 0.34 -0.51 4.01 3.84 1b2mB1 GLY 94 HA3 0.05 0.15 0.80 -0.51 4.01 4.50 1b2mB1 ALA 95 H 0.07 0.61 0.12 -0.55 8.40 8.65 1b2mB1 ALA 95 HA 0.06 0.11 0.75 -0.75 4.34 4.51 1b2mB1 ALA 95 HB3 0.11 0.02 -0.29 -0.04 1.41 1.21 1b2mB1 SER 96 H 0.04 0.11 0.08 -0.55 8.46 8.14 1b2mB1 SER 96 HA -0.00 0.13 0.69 -0.75 4.49 4.56 1b2mB1 SER 96 HB2 0.02 -0.01 0.06 -0.04 3.95 3.97 1b2mB1 SER 96 HB3 0.00 -0.01 0.02 -0.04 3.93 3.90 1b2mB1 GLY 97 H -0.03 0.11 0.15 -0.55 8.43 8.12 1b2mB1 GLY 97 HA2 -0.06 0.04 0.34 -0.51 4.01 3.82 1b2mB1 GLY 97 HA3 -0.05 -0.02 0.42 -0.51 4.01 3.85 1b2mB1 ASN 98 H -0.09 0.09 0.16 -0.55 8.53 8.14 1b2mB1 ASN 98 HA -0.39 0.25 0.90 -0.75 4.76 4.76 1b2mB1 ASN 98 HB2 -0.09 -0.05 0.12 -0.04 2.88 2.81 1b2mB1 ASN 98 HB3 -0.08 -0.00 0.20 -0.04 2.79 2.87 1b2mB1 ASN 98 HD21 -0.07 -0.00 -0.02 -0.04 7.03 6.89 1b2mB1 ASN 98 HD22 -0.05 -0.01 0.00 -0.04 7.74 7.64 1b2mB1 ASN 99 H -0.05 0.52 -0.27 -0.55 8.53 8.18 1b2mB1 ASN 99 HA 0.06 0.02 0.59 -0.75 4.76 4.68 1b2mB1 ASN 99 HB2 0.05 0.13 0.06 -0.04 2.88 3.07 1b2mB1 ASN 99 HB3 0.12 0.04 0.08 -0.04 2.79 2.99 1b2mB1 ASN 99 HD21 0.21 -0.02 -0.01 -0.04 7.03 7.16 1b2mB1 ASN 99 HD22 0.11 0.03 0.02 -0.04 7.74 7.86 1b2mB1 PHE 100 H 0.34 0.13 0.17 -0.55 8.34 8.42 1b2mB1 PHE 100 HA 0.17 0.36 0.89 -0.75 4.62 5.29 1b2mB1 PHE 100 HB2 0.41 -0.12 -0.11 -0.04 3.15 3.29 1b2mB1 PHE 100 HB3 0.18 -0.00 -0.03 -0.04 3.06 3.16 1b2mB1 PHE 100 HD2 0.06 -0.09 -0.28 -0.04 7.28 6.92 1b2mB1 PHE 100 HE2 -0.15 0.01 -0.16 -0.04 7.38 7.04 1b2mB1 PHE 100 HZ 0.09 0.01 -0.15 -0.04 7.32 7.23 1b2mB1 VAL 101 H 0.33 0.60 0.31 -0.55 8.24 8.92 1b2mB1 VAL 101 HA 0.43 0.12 0.70 -0.75 4.13 4.62 1b2mB1 VAL 101 HB 0.14 0.02 0.06 -0.04 2.12 2.29 1b2mB1 VAL 101 HG13 0.14 0.01 -0.23 -0.04 0.97 0.84 1b2mB1 VAL 101 HG23 0.12 0.02 -0.23 -0.04 0.95 0.81 1b2mB1 GLU 102 H 0.10 0.13 0.12 -0.55 8.60 8.41 1b2mB1 GLU 102 HA -0.33 0.07 0.71 -0.75 4.29 3.99 1b2mB1 GLU 102 HB2 -0.07 -0.02 0.12 -0.04 2.09 2.07 1b2mB1 GLU 102 HB3 -0.11 0.17 0.01 -0.04 1.99 2.01 1b2mB1 GLU 102 HG2 -0.59 0.01 0.02 -0.04 2.34 1.75 1b2mB1 GLU 102 HG3 -1.47 -0.08 -0.04 -0.04 2.34 0.72 1b2mB1 CYS 103 H -0.08 0.60 0.40 -0.55 8.50 8.87 1b2mB1 CYS 103 HA 0.04 0.11 0.73 -0.75 4.58 4.71 1b2mB1 CYS 103 HB2 0.06 0.03 0.03 -0.04 2.97 3.05 1b2mB1 CYS 103 HB3 0.13 -0.08 -0.31 -0.04 2.97 2.67 1b2mB1 THR 104 H 0.05 0.39 0.18 -0.55 8.28 8.35 1b2mB1 THR 104 HA 0.04 0.21 0.55 -0.75 4.39 4.44 1b2mB1 THR 104 HB 0.01 0.01 0.09 -0.04 4.32 4.38 1b2mB1 THR 104 HG23 0.02 0.02 -0.03 -0.04 1.22 1.19