============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 46 1.040 19.122 -3.297 56.598 -99.200 -91.000 TRP6 46 1.020 19.946 -1.671 55.062 -99.200 -91.000 TRP 54 1.040 18.464 4.257 61.627 -99.200 -91.000 TRP6 54 1.020 16.758 3.792 60.060 -99.200 -91.000 TRP 60 1.040 12.058 3.312 65.455 -99.200 -91.000 TRP6 60 1.020 13.957 3.683 64.081 -99.200 -91.000 TYR 75 0.840 21.910 -0.547 73.909 -99.200 -91.000 TYR 90 0.840 17.353 3.199 86.984 -99.200 -91.000 TYR 101 0.840 24.624 4.625 101.849 -99.200 -91.000 TRP 108 1.040 20.294 4.744 97.040 -99.200 -91.000 TRP6 108 1.020 18.976 2.857 97.581 -99.200 -91.000 PHE 110 1.000 25.775 6.065 106.451 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3a1mB1 GLU 17 HA -0.00 -0.00 0.20 -0.75 4.29 3.73 3a1mB1 GLU 17 HB2 -0.00 -0.16 0.11 -0.04 2.09 1.99 3a1mB1 GLU 17 HB3 -0.00 0.03 -0.11 -0.04 1.99 1.87 3a1mB1 GLU 17 HG2 -0.00 -0.00 0.04 -0.04 2.34 2.33 3a1mB1 GLU 17 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 3a1mB1 GLY 18 H -0.00 0.04 0.14 -0.55 8.43 8.06 3a1mB1 GLY 18 HA2 -0.00 0.00 0.35 -0.51 4.01 3.85 3a1mB1 GLY 18 HA3 -0.00 0.21 0.80 -0.51 4.01 4.51 3a1mB1 ASN 19 H -0.00 0.03 0.16 -0.55 8.53 8.18 3a1mB1 ASN 19 HA -0.00 0.22 0.79 -0.75 4.76 5.01 3a1mB1 ASN 19 HB2 -0.00 0.01 0.01 -0.04 2.88 2.86 3a1mB1 ASN 19 HB3 -0.00 -0.01 0.12 -0.04 2.79 2.86 3a1mB1 ASN 19 HD21 -0.00 0.03 -0.12 -0.04 7.03 6.90 3a1mB1 ASN 19 HD22 -0.00 -0.01 -0.04 -0.04 7.74 7.65 3a1mB1 GLY 20 H -0.00 0.12 0.11 -0.55 8.43 8.11 3a1mB1 GLY 20 HA2 -0.00 0.08 0.47 -0.51 4.01 4.05 3a1mB1 GLY 20 HA3 -0.00 0.06 0.31 -0.51 4.01 3.87 3a1mB1 THR 21 H -0.00 0.08 0.15 -0.55 8.28 7.96 3a1mB1 THR 21 HA -0.00 0.02 0.56 -0.75 4.39 4.21 3a1mB1 THR 21 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 3a1mB1 THR 21 HG23 -0.00 0.01 -0.14 -0.04 1.22 1.05 3a1mB1 ILE 22 H -0.00 0.14 0.15 -0.55 8.25 7.99 3a1mB1 ILE 22 HA -0.00 0.12 0.74 -0.75 4.18 4.29 3a1mB1 ILE 22 HB -0.00 -0.04 0.16 -0.04 1.89 1.97 3a1mB1 ILE 22 HG12 -0.00 0.05 -0.04 -0.04 1.49 1.45 3a1mB1 ILE 22 HG13 -0.00 0.04 -0.04 -0.04 1.21 1.17 3a1mB1 ILE 22 HG23 -0.00 -0.01 -0.10 -0.04 0.93 0.78 3a1mB1 ILE 22 HD13 -0.00 -0.01 0.01 -0.04 0.88 0.84 3a1mB1 LEU 23 H -0.00 0.26 0.07 -0.55 8.37 8.15 3a1mB1 LEU 23 HA -0.00 0.20 0.95 -0.75 4.35 4.75 3a1mB1 LEU 23 HB2 -0.00 0.00 0.06 -0.04 1.64 1.65 3a1mB1 LEU 23 HB3 -0.00 0.01 -0.23 -0.04 1.64 1.38 3a1mB1 LEU 23 HG -0.00 0.04 -0.02 -0.04 1.64 1.61 3a1mB1 LEU 23 HD13 -0.00 -0.03 -0.30 -0.04 0.93 0.56 3a1mB1 LEU 23 HD23 -0.00 0.00 -0.07 -0.04 0.89 0.78 3a1mB1 VAL 24 H -0.00 0.22 0.06 -0.55 8.24 7.98 3a1mB1 VAL 24 HA -0.00 0.15 0.86 -0.75 4.13 4.38 3a1mB1 VAL 24 HB -0.00 0.03 0.11 -0.04 2.12 2.22 3a1mB1 VAL 24 HG13 -0.00 -0.01 -0.18 -0.04 0.97 0.74 3a1mB1 VAL 24 HG23 -0.00 -0.00 -0.10 -0.04 0.95 0.80 3a1mB1 LYS 25 H -0.00 0.19 0.00 -0.55 8.42 8.06 3a1mB1 LYS 25 HA -0.00 0.14 0.46 -0.75 4.32 4.17 3a1mB1 LYS 25 HB2 -0.00 0.00 0.17 -0.04 1.87 2.00 3a1mB1 LYS 25 HB3 -0.00 0.01 0.20 -0.04 1.79 1.96 3a1mB1 LYS 25 HG2 -0.00 0.01 -0.11 -0.04 1.46 1.32 3a1mB1 LYS 25 HG3 -0.00 0.04 -0.06 -0.04 1.46 1.39 3a1mB1 LYS 25 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 3a1mB1 LYS 25 HD3 -0.00 0.00 0.02 -0.04 1.68 1.66 3a1mB1 LYS 25 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.94 3a1mB1 LYS 25 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 3a1mB1 GLY 26 H -0.00 0.69 -0.19 -0.55 8.43 8.38 3a1mB1 GLY 26 HA2 -0.00 0.00 0.21 -0.51 4.01 3.71 3a1mB1 GLY 26 HA3 -0.00 0.06 0.59 -0.51 4.01 4.15 3a1mB1 ASN 27 H -0.00 0.08 0.11 -0.55 8.53 8.17 3a1mB1 ASN 27 HA -0.00 0.08 0.41 -0.75 4.76 4.50 3a1mB1 ASN 27 HB2 -0.00 -0.01 0.03 -0.04 2.88 2.86 3a1mB1 ASN 27 HB3 -0.00 0.05 0.06 -0.04 2.79 2.85 3a1mB1 ASN 27 HD21 -0.00 0.02 0.02 -0.04 7.03 7.02 3a1mB1 ASN 27 HD22 -0.00 0.01 0.02 -0.04 7.74 7.73 3a1mB1 VAL 28 H -0.00 0.24 0.19 -0.55 8.24 8.12 3a1mB1 VAL 28 HA -0.00 0.11 0.32 -0.75 4.13 3.81 3a1mB1 VAL 28 HB -0.00 0.08 -0.00 -0.04 2.12 2.16 3a1mB1 VAL 28 HG13 -0.00 -0.01 -0.00 -0.04 0.97 0.92 3a1mB1 VAL 28 HG23 -0.00 0.00 -0.06 -0.04 0.95 0.85 3a1mB1 THR 29 H -0.00 0.29 0.05 -0.55 8.28 8.07 3a1mB1 THR 29 HA -0.00 0.16 0.81 -0.75 4.39 4.60 3a1mB1 THR 29 HB -0.00 -0.00 0.08 -0.04 4.32 4.36 3a1mB1 THR 29 HG23 -0.00 0.01 -0.08 -0.04 1.22 1.11 3a1mB1 ILE 30 H -0.00 0.29 0.11 -0.55 8.25 8.09 3a1mB1 ILE 30 HA -0.00 0.18 0.84 -0.75 4.18 4.44 3a1mB1 ILE 30 HB -0.00 -0.01 0.02 -0.04 1.89 1.86 3a1mB1 ILE 30 HG12 -0.00 0.12 -0.15 -0.04 1.49 1.42 3a1mB1 ILE 30 HG13 -0.00 -0.12 -0.47 -0.04 1.21 0.58 3a1mB1 ILE 30 HG23 -0.00 -0.00 -0.20 -0.04 0.93 0.68 3a1mB1 ILE 30 HD13 -0.00 0.01 -0.09 -0.04 0.88 0.76 3a1mB1 ILE 31 H -0.00 0.25 0.07 -0.55 8.25 8.01 3a1mB1 ILE 31 HA -0.00 0.15 0.72 -0.75 4.18 4.29 3a1mB1 ILE 31 HB -0.00 -0.01 0.07 -0.04 1.89 1.91 3a1mB1 ILE 31 HG12 -0.00 0.07 -0.09 -0.04 1.49 1.43 3a1mB1 ILE 31 HG13 -0.00 -0.14 -0.47 -0.04 1.21 0.56 3a1mB1 ILE 31 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 3a1mB1 ILE 31 HD13 -0.00 0.01 -0.07 -0.04 0.88 0.78 3a1mB1 VAL 32 H -0.01 0.24 0.04 -0.55 8.24 7.96 3a1mB1 VAL 32 HA -0.01 0.11 0.84 -0.75 4.13 4.33 3a1mB1 VAL 32 HB -0.01 0.05 0.05 -0.04 2.12 2.17 3a1mB1 VAL 32 HG13 -0.01 -0.01 -0.29 -0.04 0.97 0.62 3a1mB1 VAL 32 HG23 -0.01 -0.00 -0.13 -0.04 0.95 0.77 3a1mB1 GLU 33 H -0.01 0.15 0.05 -0.55 8.60 8.25 3a1mB1 GLU 33 HA -0.00 0.11 0.42 -0.75 4.29 4.06 3a1mB1 GLU 33 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.13 3a1mB1 GLU 33 HB3 -0.00 0.02 0.03 -0.04 1.99 2.00 3a1mB1 GLU 33 HG2 -0.00 0.03 -0.01 -0.04 2.34 2.31 3a1mB1 GLU 33 HG3 -0.00 -0.01 -0.06 -0.04 2.34 2.23 3a1mB1 GLY 34 H -0.01 -0.04 -0.26 -0.55 8.43 7.58 3a1mB1 GLY 34 HA2 -0.01 0.18 0.63 -0.51 4.01 4.31 3a1mB1 GLY 34 HA3 -0.01 -0.04 0.31 -0.51 4.01 3.76 3a1mB1 ASN 35 H -0.01 0.08 0.12 -0.55 8.53 8.17 3a1mB1 ASN 35 HA -0.02 0.15 0.67 -0.75 4.76 4.81 3a1mB1 ASN 35 HB2 -0.01 -0.02 0.02 -0.04 2.88 2.82 3a1mB1 ASN 35 HB3 -0.02 0.03 -0.02 -0.04 2.79 2.74 3a1mB1 ASN 35 HD21 -0.01 0.03 0.01 -0.04 7.03 7.02 3a1mB1 ASN 35 HD22 -0.01 0.00 0.01 -0.04 7.74 7.70 3a1mB1 ALA 36 H -0.02 0.23 0.15 -0.55 8.40 8.21 3a1mB1 ALA 36 HA -0.02 0.14 0.77 -0.75 4.34 4.48 3a1mB1 ALA 36 HB3 -0.02 0.02 0.02 -0.04 1.41 1.39 3a1mB1 ASP 37 H -0.02 0.24 0.04 -0.55 8.40 8.12 3a1mB1 ASP 37 HA -0.03 0.00 0.92 -0.75 4.63 4.76 3a1mB1 ASP 37 HB2 -0.02 0.00 0.08 -0.04 2.71 2.74 3a1mB1 ASP 37 HB3 -0.02 0.00 -0.04 -0.04 2.70 2.60 3a1mB1 ILE 38 H -0.03 0.29 0.11 -0.55 8.25 8.07 3a1mB1 ILE 38 HA -0.02 0.22 0.95 -0.75 4.18 4.57 3a1mB1 ILE 38 HB -0.03 0.01 0.05 -0.04 1.89 1.87 3a1mB1 ILE 38 HG12 -0.02 0.08 -0.20 -0.04 1.49 1.31 3a1mB1 ILE 38 HG13 -0.02 -0.12 -0.37 -0.04 1.21 0.66 3a1mB1 ILE 38 HG23 -0.02 0.00 -0.21 -0.04 0.93 0.67 3a1mB1 ILE 38 HD13 -0.02 0.01 -0.08 -0.04 0.88 0.75 3a1mB1 THR 39 H -0.01 0.31 0.15 -0.55 8.28 8.18 3a1mB1 THR 39 HA -0.01 0.18 0.84 -0.75 4.39 4.64 3a1mB1 THR 39 HB -0.01 -0.01 0.07 -0.04 4.32 4.32 3a1mB1 THR 39 HG23 -0.01 0.00 -0.13 -0.04 1.22 1.04 3a1mB1 VAL 40 H -0.01 0.28 0.09 -0.55 8.24 8.06 3a1mB1 VAL 40 HA -0.00 0.16 0.85 -0.75 4.13 4.38 3a1mB1 VAL 40 HB 0.00 0.04 0.03 -0.04 2.12 2.15 3a1mB1 VAL 40 HG13 0.00 0.01 -0.34 -0.04 0.97 0.59 3a1mB1 VAL 40 HG23 -0.00 -0.00 -0.14 -0.04 0.95 0.76 3a1mB1 LYS 41 H -0.00 0.12 0.06 -0.55 8.42 8.05 3a1mB1 LYS 41 HA 0.00 0.17 0.36 -0.75 4.32 4.10 3a1mB1 LYS 41 HB2 -0.00 -0.02 0.07 -0.04 1.87 1.88 3a1mB1 LYS 41 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 3a1mB1 LYS 41 HG2 -0.00 0.03 -0.07 -0.04 1.46 1.37 3a1mB1 LYS 41 HG3 -0.00 -0.03 -0.10 -0.04 1.46 1.29 3a1mB1 LYS 41 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.65 3a1mB1 LYS 41 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.65 3a1mB1 LYS 41 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.92 3a1mB1 LYS 41 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3a1mB1 GLY 42 H 0.00 -0.05 -0.16 -0.55 8.43 7.67 3a1mB1 GLY 42 HA2 0.00 0.21 0.79 -0.51 4.01 4.50 3a1mB1 GLY 42 HA3 0.00 -0.05 0.37 -0.51 4.01 3.82 3a1mB1 ASP 43 H 0.00 0.10 0.12 -0.55 8.40 8.07 3a1mB1 ASP 43 HA 0.00 0.22 0.67 -0.75 4.63 4.77 3a1mB1 ASP 43 HB2 -0.00 -0.02 0.04 -0.04 2.71 2.69 3a1mB1 ASP 43 HB3 -0.00 0.05 0.02 -0.04 2.70 2.73 3a1mB1 ALA 44 H 0.01 0.25 0.17 -0.55 8.40 8.28 3a1mB1 ALA 44 HA 0.00 0.18 0.87 -0.75 4.34 4.64 3a1mB1 ALA 44 HB3 0.01 0.01 -0.00 -0.04 1.41 1.39 3a1mB1 THR 45 H 0.00 0.30 0.11 -0.55 8.28 8.15 3a1mB1 THR 45 HA -0.01 0.00 0.75 -0.75 4.39 4.37 3a1mB1 THR 45 HB -0.01 0.00 0.04 -0.04 4.32 4.31 3a1mB1 THR 45 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 3a1mB1 THR 46 H -0.01 0.31 0.14 -0.55 8.28 8.18 3a1mB1 THR 46 HA 0.00 0.18 0.79 -0.75 4.39 4.60 3a1mB1 THR 46 HB 0.00 0.00 0.03 -0.04 4.32 4.32 3a1mB1 THR 46 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 3a1mB1 LEU 47 H -0.00 0.31 0.12 -0.55 8.37 8.25 3a1mB1 LEU 47 HA -0.01 0.17 0.75 -0.75 4.35 4.50 3a1mB1 LEU 47 HB2 -0.01 0.04 -0.08 -0.04 1.64 1.55 3a1mB1 LEU 47 HB3 -0.00 -0.02 0.05 -0.04 1.64 1.63 3a1mB1 LEU 47 HG -0.00 -0.06 -0.36 -0.04 1.64 1.18 3a1mB1 LEU 47 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.86 3a1mB1 LEU 47 HD23 -0.00 0.00 -0.06 -0.04 0.89 0.79 3a1mB1 VAL 48 H -0.00 0.29 0.06 -0.55 8.24 8.04 3a1mB1 VAL 48 HA 0.00 0.12 0.82 -0.75 4.13 4.32 3a1mB1 VAL 48 HB 0.00 0.04 0.03 -0.04 2.12 2.15 3a1mB1 VAL 48 HG13 0.00 0.00 -0.29 -0.04 0.97 0.65 3a1mB1 VAL 48 HG23 0.01 -0.01 -0.18 -0.04 0.95 0.72 3a1mB1 GLU 49 H 0.00 0.14 0.06 -0.55 8.60 8.25 3a1mB1 GLU 49 HA 0.00 0.17 0.65 -0.75 4.29 4.36 3a1mB1 GLU 49 HB2 0.00 -0.02 0.07 -0.04 2.09 2.10 3a1mB1 GLU 49 HB3 0.00 0.03 0.06 -0.04 1.99 2.03 3a1mB1 GLU 49 HG2 -0.00 0.04 -0.06 -0.04 2.34 2.29 3a1mB1 GLU 49 HG3 -0.00 -0.07 -0.11 -0.04 2.34 2.12 3a1mB1 GLY 50 H 0.00 -0.02 -0.15 -0.55 8.43 7.71 3a1mB1 GLY 50 HA2 0.00 0.24 0.86 -0.51 4.01 4.60 3a1mB1 GLY 50 HA3 0.00 -0.04 0.37 -0.51 4.01 3.83 3a1mB1 ASN 51 H 0.00 0.09 0.12 -0.55 8.53 8.20 3a1mB1 ASN 51 HA -0.00 0.15 0.52 -0.75 4.76 4.68 3a1mB1 ASN 51 HB2 -0.00 -0.03 0.06 -0.04 2.88 2.87 3a1mB1 ASN 51 HB3 -0.00 0.05 -0.06 -0.04 2.79 2.73 3a1mB1 ASN 51 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.01 3a1mB1 ASN 51 HD22 -0.00 -0.00 0.01 -0.04 7.74 7.70 3a1mB1 GLN 52 H 0.00 0.22 0.16 -0.55 8.47 8.30 3a1mB1 GLN 52 HA 0.01 0.18 0.88 -0.75 4.36 4.67 3a1mB1 GLN 52 HB2 0.01 0.02 -0.08 -0.04 2.15 2.07 3a1mB1 GLN 52 HB3 0.02 -0.00 0.07 -0.04 2.02 2.07 3a1mB1 GLN 52 HG2 0.03 -0.01 -0.26 -0.04 2.40 2.12 3a1mB1 GLN 52 HG3 0.02 0.02 -0.01 -0.04 2.39 2.38 3a1mB1 GLN 52 HE21 0.02 -0.01 -0.07 -0.04 6.97 6.88 3a1mB1 GLN 52 HE22 0.02 0.00 -0.07 -0.04 7.69 7.59 3a1mB1 THR 53 H 0.01 0.29 0.08 -0.55 8.28 8.11 3a1mB1 THR 53 HA 0.00 0.17 0.86 -0.75 4.39 4.67 3a1mB1 THR 53 HB 0.00 -0.00 0.06 -0.04 4.32 4.34 3a1mB1 THR 53 HG23 -0.00 0.01 -0.11 -0.04 1.22 1.08 3a1mB1 ASN 54 H 0.02 0.28 0.13 -0.55 8.53 8.42 3a1mB1 ASN 54 HA 0.03 0.15 0.81 -0.75 4.76 5.00 3a1mB1 ASN 54 HB2 0.07 0.00 0.07 -0.04 2.88 2.98 3a1mB1 ASN 54 HB3 0.06 0.03 -0.04 -0.04 2.79 2.81 3a1mB1 ASN 54 HD21 0.09 0.00 -0.11 -0.04 7.03 6.97 3a1mB1 ASN 54 HD22 0.11 0.02 -0.06 -0.04 7.74 7.76 3a1mB1 THR 55 H 0.02 0.29 0.16 -0.55 8.28 8.20 3a1mB1 THR 55 HA 0.02 0.20 0.87 -0.75 4.39 4.73 3a1mB1 THR 55 HB 0.01 -0.01 0.06 -0.04 4.32 4.34 3a1mB1 THR 55 HG23 0.01 0.01 -0.10 -0.04 1.22 1.09 3a1mB1 VAL 56 H 0.02 0.33 0.11 -0.55 8.24 8.15 3a1mB1 VAL 56 HA 0.01 0.14 0.81 -0.75 4.13 4.33 3a1mB1 VAL 56 HB 0.03 0.04 -0.04 -0.04 2.12 2.11 3a1mB1 VAL 56 HG13 0.00 0.01 -0.40 -0.04 0.97 0.55 3a1mB1 VAL 56 HG23 0.02 -0.00 -0.24 -0.04 0.95 0.69 3a1mB1 ASN 57 H 0.00 0.12 0.09 -0.55 8.53 8.20 3a1mB1 ASN 57 HA 0.01 0.21 0.69 -0.75 4.76 4.91 3a1mB1 ASN 57 HB2 0.00 -0.02 0.07 -0.04 2.88 2.89 3a1mB1 ASN 57 HB3 0.00 0.03 0.10 -0.04 2.79 2.88 3a1mB1 ASN 57 HD21 0.00 0.01 -0.03 -0.04 7.03 6.97 3a1mB1 ASN 57 HD22 0.00 0.01 -0.00 -0.04 7.74 7.71 3a1mB1 GLY 58 H 0.00 -0.05 -0.13 -0.55 8.43 7.71 3a1mB1 GLY 58 HA2 0.01 0.21 0.79 -0.51 4.01 4.50 3a1mB1 GLY 58 HA3 0.00 -0.05 0.39 -0.51 4.01 3.84 3a1mB1 ASN 59 H 0.00 0.13 0.14 -0.55 8.53 8.25 3a1mB1 ASN 59 HA 0.02 0.18 0.65 -0.75 4.76 4.86 3a1mB1 ASN 59 HB2 0.01 -0.03 -0.00 -0.04 2.88 2.82 3a1mB1 ASN 59 HB3 0.02 0.05 -0.04 -0.04 2.79 2.78 3a1mB1 ASN 59 HD21 0.01 0.04 -0.02 -0.04 7.03 7.01 3a1mB1 ASN 59 HD22 0.01 -0.00 -0.01 -0.04 7.74 7.70 3a1mB1 LEU 60 H 0.05 0.24 0.14 -0.55 8.37 8.25 3a1mB1 LEU 60 HA -0.02 0.13 0.77 -0.75 4.35 4.48 3a1mB1 LEU 60 HB2 0.07 0.03 -0.05 -0.04 1.64 1.64 3a1mB1 LEU 60 HB3 0.11 0.02 0.11 -0.04 1.64 1.84 3a1mB1 LEU 60 HG 0.23 -0.04 -0.39 -0.04 1.64 1.40 3a1mB1 LEU 60 HD13 -0.15 -0.00 -0.02 -0.04 0.93 0.72 3a1mB1 LEU 60 HD23 0.36 0.01 -0.07 -0.04 0.89 1.15 3a1mB1 SER 61 H -0.08 0.26 0.11 -0.55 8.46 8.20 3a1mB1 SER 61 HA 0.10 0.00 0.87 -0.75 4.49 4.70 3a1mB1 SER 61 HB2 0.02 0.00 -0.09 -0.04 3.95 3.83 3a1mB1 SER 61 HB3 -0.03 0.00 0.06 -0.04 3.93 3.92 3a1mB1 TRP 62 H 0.29 0.29 0.11 -0.55 7.97 8.11 3a1mB1 TRP 62 HA 0.04 0.22 0.91 -0.75 4.62 5.03 3a1mB1 TRP 62 HB2 0.08 -0.01 0.09 -0.04 3.23 3.35 3a1mB1 TRP 62 HB3 0.07 0.03 -0.10 -0.04 3.23 3.19 3a1mB1 TRP 62 HD1 0.09 -0.02 -0.19 -0.04 7.22 7.06 3a1mB1 TRP 62 HE1 0.11 -0.00 -0.08 -0.04 10.20 10.18 3a1mB1 TRP 62 HE3 0.04 0.02 -0.06 -0.04 7.59 7.55 3a1mB1 TRP 62 HZ2 0.06 -0.01 -0.04 -0.04 7.44 7.41 3a1mB1 TRP 62 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.09 3a1mB1 TRP 62 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.12 3a1mB1 LYS 63 H 0.16 0.26 0.06 -0.55 8.42 8.34 3a1mB1 LYS 63 HA 0.15 0.21 0.79 -0.75 4.32 4.71 3a1mB1 LYS 63 HB2 0.06 -0.01 0.10 -0.04 1.87 1.99 3a1mB1 LYS 63 HB3 0.07 0.05 0.01 -0.04 1.79 1.88 3a1mB1 LYS 63 HG2 0.07 0.07 -0.10 -0.04 1.46 1.46 3a1mB1 LYS 63 HG3 0.07 -0.18 -0.62 -0.04 1.46 0.69 3a1mB1 LYS 63 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 3a1mB1 LYS 63 HD3 0.03 0.03 -0.04 -0.04 1.68 1.65 3a1mB1 LYS 63 HE2 0.02 -0.04 -0.15 -0.04 2.99 2.78 3a1mB1 LYS 63 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 3a1mB1 VAL 64 H 0.12 0.33 0.01 -0.55 8.24 8.15 3a1mB1 VAL 64 HA 0.12 0.15 0.91 -0.75 4.13 4.56 3a1mB1 VAL 64 HB 0.08 0.04 -0.03 -0.04 2.12 2.17 3a1mB1 VAL 64 HG13 0.04 0.02 -0.30 -0.04 0.97 0.68 3a1mB1 VAL 64 HG23 0.19 -0.01 -0.20 -0.04 0.95 0.88 3a1mB1 ALA 65 H 0.05 0.13 0.11 -0.55 8.40 8.15 3a1mB1 ALA 65 HA 0.04 0.09 0.34 -0.75 4.34 4.05 3a1mB1 ALA 65 HB3 0.03 -0.00 0.08 -0.04 1.41 1.48 3a1mB1 GLY 66 H 0.03 -0.07 -0.13 -0.55 8.43 7.71 3a1mB1 GLY 66 HA2 0.01 0.13 0.43 -0.51 4.01 4.07 3a1mB1 GLY 66 HA3 0.01 -0.05 0.34 -0.51 4.01 3.80 3a1mB1 THR 67 H -0.01 0.07 0.12 -0.55 8.28 7.92 3a1mB1 THR 67 HA -0.00 0.18 0.67 -0.75 4.39 4.48 3a1mB1 THR 67 HB -0.02 0.08 -0.01 -0.04 4.32 4.33 3a1mB1 THR 67 HG23 -0.01 0.00 -0.01 -0.04 1.22 1.17 3a1mB1 VAL 68 H -0.01 0.21 0.15 -0.55 8.24 8.04 3a1mB1 VAL 68 HA -0.09 0.14 0.62 -0.75 4.13 4.04 3a1mB1 VAL 68 HB 0.04 0.00 0.08 -0.04 2.12 2.20 3a1mB1 VAL 68 HG13 0.07 -0.00 -0.16 -0.04 0.97 0.83 3a1mB1 VAL 68 HG23 -0.02 0.02 -0.13 -0.04 0.95 0.78 3a1mB1 ASP 69 H -0.19 0.29 0.06 -0.55 8.40 8.02 3a1mB1 ASP 69 HA 0.03 0.16 0.80 -0.75 4.63 4.87 3a1mB1 ASP 69 HB2 -0.04 0.01 -0.14 -0.04 2.71 2.50 3a1mB1 ASP 69 HB3 -0.09 -0.01 0.02 -0.04 2.70 2.58 3a1mB1 TRP 70 H 0.26 0.27 0.11 -0.55 7.97 8.06 3a1mB1 TRP 70 HA 0.03 0.18 0.76 -0.75 4.62 4.84 3a1mB1 TRP 70 HB2 0.06 0.00 0.10 -0.04 3.23 3.35 3a1mB1 TRP 70 HB3 0.25 0.01 -0.09 -0.04 3.23 3.36 3a1mB1 TRP 70 HD1 -0.03 -0.02 -0.23 -0.04 7.22 6.90 3a1mB1 TRP 70 HE1 -0.07 -0.01 -0.11 -0.04 10.20 9.97 3a1mB1 TRP 70 HE3 0.12 -0.00 -0.04 -0.04 7.59 7.62 3a1mB1 TRP 70 HZ2 -0.23 -0.01 -0.04 -0.04 7.44 7.12 3a1mB1 TRP 70 HZ3 -0.17 0.00 -0.01 -0.04 7.13 6.91 3a1mB1 TRP 70 HH2 -0.13 -0.01 -0.02 -0.04 7.19 6.99 3a1mB1 ASP 71 H 0.11 0.23 -0.03 -0.55 8.40 8.16 3a1mB1 ASP 71 HA 0.13 0.13 0.71 -0.75 4.63 4.85 3a1mB1 ASP 71 HB2 0.05 0.02 -0.08 -0.04 2.71 2.66 3a1mB1 ASP 71 HB3 0.04 -0.01 0.12 -0.04 2.70 2.81 3a1mB1 VAL 72 H 0.17 0.29 0.02 -0.55 8.24 8.16 3a1mB1 VAL 72 HA 0.15 0.09 0.75 -0.75 4.13 4.37 3a1mB1 VAL 72 HB 0.25 0.06 0.07 -0.04 2.12 2.46 3a1mB1 VAL 72 HG13 0.14 0.01 -0.19 -0.04 0.97 0.90 3a1mB1 VAL 72 HG23 0.48 -0.02 -0.21 -0.04 0.95 1.16 3a1mB1 GLY 73 H 0.07 0.14 0.13 -0.55 8.43 8.22 3a1mB1 GLY 73 HA2 0.05 0.08 0.43 -0.51 4.01 4.06 3a1mB1 GLY 73 HA3 0.04 0.00 0.27 -0.51 4.01 3.82 3a1mB1 GLY 74 H 0.05 -0.02 -0.12 -0.55 8.43 7.79 3a1mB1 GLY 74 HA2 0.04 0.27 0.93 -0.51 4.01 4.74 3a1mB1 GLY 74 HA3 0.03 -0.03 0.34 -0.51 4.01 3.84 3a1mB1 ASP 75 H 0.03 0.08 0.11 -0.55 8.40 8.07 3a1mB1 ASP 75 HA 0.08 0.09 0.44 -0.75 4.63 4.48 3a1mB1 ASP 75 HB2 0.03 -0.03 0.10 -0.04 2.71 2.77 3a1mB1 ASP 75 HB3 0.05 0.04 -0.06 -0.04 2.70 2.69 3a1mB1 TRP 76 H 0.22 0.20 0.19 -0.55 7.97 8.03 3a1mB1 TRP 76 HA -0.06 0.14 0.81 -0.75 4.62 4.75 3a1mB1 TRP 76 HB2 -0.09 0.06 0.07 -0.04 3.23 3.22 3a1mB1 TRP 76 HB3 -0.08 -0.01 0.14 -0.04 3.23 3.23 3a1mB1 TRP 76 HD1 -0.11 -0.12 -0.66 -0.04 7.22 6.29 3a1mB1 TRP 76 HE1 -0.20 -0.02 -0.15 -0.04 10.20 9.80 3a1mB1 TRP 76 HE3 -0.18 0.02 -0.04 -0.04 7.59 7.35 3a1mB1 TRP 76 HZ2 -0.59 -0.00 -0.04 -0.04 7.44 6.76 3a1mB1 TRP 76 HZ3 -0.68 -0.04 -0.05 -0.04 7.13 6.32 3a1mB1 TRP 76 HH2 -2.52 -0.01 -0.04 -0.04 7.19 4.57 3a1mB1 THR 77 H -0.13 0.27 0.09 -0.55 8.28 7.96 3a1mB1 THR 77 HA 0.16 0.00 1.06 -0.75 4.39 4.85 3a1mB1 THR 77 HB 0.03 0.00 -0.03 -0.04 4.32 4.27 3a1mB1 THR 77 HG23 0.03 0.02 -0.17 -0.04 1.22 1.07 3a1mB1 GLU 78 H 0.13 0.32 0.17 -0.55 8.60 8.68 3a1mB1 GLU 78 HA 0.04 0.19 0.67 -0.75 4.29 4.43 3a1mB1 GLU 78 HB2 0.13 0.04 0.03 -0.04 2.09 2.24 3a1mB1 GLU 78 HB3 0.29 0.07 -0.11 -0.04 1.99 2.19 3a1mB1 GLU 78 HG2 0.23 -0.05 -0.09 -0.04 2.34 2.38 3a1mB1 GLU 78 HG3 0.10 0.01 -0.15 -0.04 2.34 2.26 3a1mB1 LYS 79 H 0.03 0.31 0.18 -0.55 8.42 8.39 3a1mB1 LYS 79 HA 0.03 0.14 0.72 -0.75 4.32 4.46 3a1mB1 LYS 79 HB2 0.01 -0.02 0.03 -0.04 1.87 1.86 3a1mB1 LYS 79 HB3 0.02 0.05 -0.04 -0.04 1.79 1.77 3a1mB1 LYS 79 HG2 0.02 0.07 0.08 -0.04 1.46 1.59 3a1mB1 LYS 79 HG3 0.02 -0.06 -0.41 -0.04 1.46 0.97 3a1mB1 LYS 79 HD2 0.01 -0.02 -0.07 -0.04 1.69 1.57 3a1mB1 LYS 79 HD3 0.01 0.02 -0.03 -0.04 1.68 1.63 3a1mB1 LYS 79 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 3a1mB1 LYS 79 HE3 0.01 0.02 -0.00 -0.04 2.99 2.98 3a1mB1 MET 80 H 0.02 0.30 0.14 -0.55 8.47 8.39 3a1mB1 MET 80 HA 0.02 0.15 0.60 -0.75 4.52 4.53 3a1mB1 MET 80 HB2 0.03 -0.02 0.16 -0.04 2.15 2.28 3a1mB1 MET 80 HB3 0.04 0.07 -0.31 -0.04 2.03 1.78 3a1mB1 MET 80 HG2 0.02 -0.04 -0.45 -0.04 2.63 2.12 3a1mB1 MET 80 HG3 0.03 0.09 -0.15 -0.04 2.56 2.50 3a1mB1 MET 80 HE3 0.05 -0.01 -0.36 -0.04 2.10 1.74 3a1mB1 ALA 81 H 0.02 0.14 0.18 -0.55 8.40 8.20 3a1mB1 ALA 81 HA 0.01 0.08 0.35 -0.75 4.34 4.02 3a1mB1 ALA 81 HB3 0.01 0.00 0.08 -0.04 1.41 1.47 3a1mB1 SER 82 H 0.02 0.16 0.05 -0.55 8.46 8.15 3a1mB1 SER 82 HA 0.01 0.14 0.16 -0.75 4.49 4.04 3a1mB1 SER 82 HB2 0.01 0.01 0.10 -0.04 3.95 4.02 3a1mB1 SER 82 HB3 0.01 0.14 -0.01 -0.04 3.93 4.02 3a1mB1 MET 83 H 0.00 0.27 0.10 -0.55 8.47 8.30 3a1mB1 MET 83 HA 0.02 0.16 0.91 -0.75 4.52 4.85 3a1mB1 MET 83 HB2 0.01 0.01 -0.11 -0.04 2.15 2.01 3a1mB1 MET 83 HB3 -0.00 0.00 0.04 -0.04 2.03 2.02 3a1mB1 MET 83 HG2 -0.01 0.00 -0.11 -0.04 2.63 2.47 3a1mB1 MET 83 HG3 -0.00 -0.04 -0.41 -0.04 2.56 2.07 3a1mB1 MET 83 HE3 0.01 -0.00 -0.08 -0.04 2.10 1.99 3a1mB1 SER 84 H 0.02 0.25 0.06 -0.55 8.46 8.24 3a1mB1 SER 84 HA -0.00 0.20 0.72 -0.75 4.49 4.65 3a1mB1 SER 84 HB2 0.01 0.05 -0.03 -0.04 3.95 3.93 3a1mB1 SER 84 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 3a1mB1 SER 85 H -0.01 0.27 -0.08 -0.55 8.46 8.10 3a1mB1 SER 85 HA 0.07 0.16 0.80 -0.75 4.49 4.77 3a1mB1 SER 85 HB2 0.06 -0.03 -0.17 -0.04 3.95 3.77 3a1mB1 SER 85 HB3 0.04 0.01 0.09 -0.04 3.93 4.03 3a1mB1 ILE 86 H 0.08 0.24 0.08 -0.55 8.25 8.09 3a1mB1 ILE 86 HA 0.08 0.24 1.11 -0.75 4.18 4.86 3a1mB1 ILE 86 HB 0.04 -0.02 0.03 -0.04 1.89 1.91 3a1mB1 ILE 86 HG12 0.00 0.09 -0.11 -0.04 1.49 1.42 3a1mB1 ILE 86 HG13 0.02 -0.20 -0.54 -0.04 1.21 0.44 3a1mB1 ILE 86 HG23 0.03 0.02 -0.20 -0.04 0.93 0.74 3a1mB1 ILE 86 HD13 0.01 0.01 -0.09 -0.04 0.88 0.77 3a1mB1 SER 87 H 0.19 0.22 0.08 -0.55 8.46 8.40 3a1mB1 SER 87 HA 0.06 0.13 0.85 -0.75 4.49 4.78 3a1mB1 SER 87 HB2 0.03 -0.10 -0.09 -0.04 3.95 3.76 3a1mB1 SER 87 HB3 0.06 -0.03 -0.08 -0.04 3.93 3.84 3a1mB1 SER 88 H 0.03 0.13 0.14 -0.55 8.46 8.21 3a1mB1 SER 88 HA 0.03 0.08 0.54 -0.75 4.49 4.39 3a1mB1 SER 88 HB2 0.02 -0.08 0.12 -0.04 3.95 3.96 3a1mB1 SER 88 HB3 0.02 0.02 -0.03 -0.04 3.93 3.89 3a1mB1 GLY 89 H 0.02 -0.03 -0.16 -0.55 8.43 7.71 3a1mB1 GLY 89 HA2 0.02 0.23 0.75 -0.51 4.01 4.51 3a1mB1 GLY 89 HA3 0.02 -0.08 0.36 -0.51 4.01 3.80 3a1mB1 GLN 90 H 0.01 0.07 0.11 -0.55 8.47 8.11 3a1mB1 GLN 90 HA 0.05 0.07 0.26 -0.75 4.36 3.99 3a1mB1 GLN 90 HB2 -0.00 -0.02 0.06 -0.04 2.15 2.14 3a1mB1 GLN 90 HB3 0.01 0.04 -0.05 -0.04 2.02 1.98 3a1mB1 GLN 90 HG2 0.01 0.04 0.01 -0.04 2.40 2.43 3a1mB1 GLN 90 HG3 0.02 0.02 0.00 -0.04 2.39 2.39 3a1mB1 GLN 90 HE21 0.00 0.01 0.02 -0.04 6.97 6.96 3a1mB1 GLN 90 HE22 0.01 0.03 0.01 -0.04 7.69 7.70 3a1mB1 TYR 91 H 0.13 0.23 0.15 -0.55 8.29 8.26 3a1mB1 TYR 91 HA -0.02 0.14 0.85 -0.75 4.56 4.77 3a1mB1 TYR 91 HB2 -0.01 0.07 -0.00 -0.04 3.06 3.07 3a1mB1 TYR 91 HB3 -0.02 -0.01 0.14 -0.04 2.98 3.05 3a1mB1 TYR 91 HD2 -0.03 -0.05 -0.25 -0.04 7.15 6.77 3a1mB1 TYR 91 HE2 -0.05 -0.05 -0.20 -0.04 6.85 6.51 3a1mB1 THR 92 H -0.17 0.25 0.10 -0.55 8.28 7.91 3a1mB1 THR 92 HA 0.06 0.18 0.93 -0.75 4.39 4.80 3a1mB1 THR 92 HB -0.06 -0.01 0.03 -0.04 4.32 4.24 3a1mB1 THR 92 HG23 -0.01 0.00 -0.18 -0.04 1.22 0.99 3a1mB1 ILE 93 H 0.03 0.28 0.18 -0.55 8.25 8.19 3a1mB1 ILE 93 HA -0.04 0.17 0.89 -0.75 4.18 4.46 3a1mB1 ILE 93 HB 0.01 -0.00 0.05 -0.04 1.89 1.91 3a1mB1 ILE 93 HG12 0.03 0.03 -0.02 -0.04 1.49 1.49 3a1mB1 ILE 93 HG13 0.19 -0.04 -0.42 -0.04 1.21 0.90 3a1mB1 ILE 93 HG23 -0.04 -0.01 -0.25 -0.04 0.93 0.59 3a1mB1 ILE 93 HD13 0.06 0.00 -0.08 -0.04 0.88 0.82 3a1mB1 ASP 94 H -0.05 0.29 0.17 -0.55 8.40 8.27 3a1mB1 ASP 94 HA -0.04 0.14 0.58 -0.75 4.63 4.56 3a1mB1 ASP 94 HB2 -0.03 0.01 -0.27 -0.04 2.71 2.38 3a1mB1 ASP 94 HB3 -0.03 -0.01 -0.08 -0.04 2.70 2.54 3a1mB1 GLY 95 H -0.04 0.43 0.19 -0.55 8.43 8.47 3a1mB1 GLY 95 HA2 -0.03 0.11 0.56 -0.51 4.01 4.14 3a1mB1 GLY 95 HA3 -0.03 0.09 0.25 -0.51 4.01 3.81 3a1mB1 SER 96 H -0.02 0.14 0.15 -0.55 8.46 8.19 3a1mB1 SER 96 HA -0.02 0.14 0.65 -0.75 4.49 4.51 3a1mB1 SER 96 HB2 -0.01 0.03 0.07 -0.04 3.95 4.00 3a1mB1 SER 96 HB3 -0.01 0.00 0.12 -0.04 3.93 4.00 3a1mB1 ARG 97 H -0.02 0.19 -0.00 -0.55 8.46 8.08 3a1mB1 ARG 97 HA -0.02 0.22 0.41 -0.75 4.34 4.19 3a1mB1 ARG 97 HB2 -0.02 -0.05 -0.07 -0.04 1.90 1.72 3a1mB1 ARG 97 HB3 -0.02 0.00 -0.10 -0.04 1.80 1.65 3a1mB1 ARG 97 HG2 -0.01 0.12 -0.01 -0.04 1.67 1.73 3a1mB1 ARG 97 HG3 -0.01 -0.09 -0.36 -0.04 1.67 1.16 3a1mB1 ARG 97 HD2 -0.01 0.01 -0.06 -0.04 3.22 3.12 3a1mB1 ARG 97 HD3 -0.01 -0.03 -0.07 -0.04 3.22 3.06 3a1mB1 ILE 98 H -0.04 0.30 0.01 -0.55 8.25 7.97 3a1mB1 ILE 98 HA -0.04 0.17 0.80 -0.75 4.18 4.34 3a1mB1 ILE 98 HB -0.09 0.07 0.07 -0.04 1.89 1.90 3a1mB1 ILE 98 HG12 -0.05 0.02 -0.31 -0.04 1.49 1.10 3a1mB1 ILE 98 HG13 -0.05 -0.11 -0.59 -0.04 1.21 0.42 3a1mB1 ILE 98 HG23 -0.08 0.00 -0.17 -0.04 0.93 0.64 3a1mB1 ILE 98 HD13 -0.08 -0.01 -0.08 -0.04 0.88 0.67 3a1mB1 ASP 99 H -0.04 0.21 0.09 -0.55 8.40 8.12 3a1mB1 ASP 99 HA -0.03 0.00 0.66 -0.75 4.63 4.51 3a1mB1 ASP 99 HB2 -0.02 0.00 -0.18 -0.04 2.71 2.47 3a1mB1 ASP 99 HB3 -0.02 0.00 0.06 -0.04 2.70 2.71 3a1mB1 ILE 100 H -0.02 0.93 0.13 -0.55 8.25 8.73 3a1mB1 ILE 100 HA -0.03 0.17 0.95 -0.75 4.18 4.52 3a1mB1 ILE 100 HB -0.02 0.05 0.11 -0.04 1.89 2.00 3a1mB1 ILE 100 HG12 -0.07 -0.04 -0.24 -0.04 1.49 1.10 3a1mB1 ILE 100 HG13 -0.08 0.04 -0.07 -0.04 1.21 1.07 3a1mB1 ILE 100 HG23 -0.03 0.00 -0.07 -0.04 0.93 0.80 3a1mB1 ILE 100 HD13 -0.06 0.02 -0.13 -0.04 0.88 0.66 3a1mB1 GLY 101 H -0.01 0.17 0.11 -0.55 8.43 8.15 3a1mB1 GLY 101 HA2 -0.00 0.05 0.33 -0.51 4.01 3.88 3a1mB1 GLY 101 HA3 -0.00 0.12 0.45 -0.51 4.01 4.07 3a1mB1 SER 102 H -0.01 0.06 -0.26 -0.55 8.46 7.70 3a1mB1 SER 102 HA -0.00 -0.03 0.18 -0.75 4.49 3.88 3a1mB1 SER 102 HB2 0.00 0.16 -0.35 -0.04 3.95 3.72 3a1mB1 SER 102 HB3 0.00 0.01 0.12 -0.04 3.93 4.02 3a1mB1 VAL 103 H 0.00 0.40 -0.81 -0.55 8.24 7.27 3a1mB1 VAL 103 HA 0.00 0.17 0.98 -0.75 4.13 4.53 3a1mB1 VAL 103 HB 0.02 0.08 0.03 -0.04 2.12 2.21 3a1mB1 VAL 103 HG13 0.03 -0.03 -0.18 -0.04 0.97 0.76 3a1mB1 VAL 103 HG23 0.01 0.04 -0.08 -0.04 0.95 0.88 3a1mB1 GLU 104 H 0.00 0.12 0.11 -0.55 8.60 8.28 3a1mB1 GLU 104 HA -0.02 0.36 0.95 -0.75 4.29 4.82 3a1mB1 GLU 104 HB2 -0.01 -0.03 0.04 -0.04 2.09 2.05 3a1mB1 GLU 104 HB3 -0.01 -0.05 0.13 -0.04 1.99 2.03 3a1mB1 GLU 104 HG2 -0.02 -0.03 -0.05 -0.04 2.34 2.20 3a1mB1 GLU 104 HG3 -0.02 0.21 -0.11 -0.04 2.34 2.38 3a1mB1 GLY 105 H 0.01 0.06 0.15 -0.55 8.43 8.10 3a1mB1 GLY 105 HA2 0.04 0.10 0.77 -0.51 4.01 4.40 3a1mB1 GLY 105 HA3 0.02 0.01 0.39 -0.51 4.01 3.93 3a1mB1 TYR 106 H 0.29 0.10 0.08 -0.55 8.29 8.20 3a1mB1 TYR 106 HA -0.01 0.18 0.73 -0.75 4.56 4.71 3a1mB1 TYR 106 HB2 0.01 0.01 0.07 -0.04 3.06 3.11 3a1mB1 TYR 106 HB3 -0.00 0.05 -0.10 -0.04 2.98 2.88 3a1mB1 TYR 106 HD2 0.00 -0.02 -0.09 -0.04 7.15 7.01 3a1mB1 TYR 106 HE2 0.01 -0.01 -0.07 -0.04 6.85 6.74 3a1mB1 ILE 107 H -0.73 0.17 0.08 -0.55 8.25 7.22 3a1mB1 ILE 107 HA -0.15 0.13 0.18 -0.75 4.18 3.58 3a1mB1 ILE 107 HB -0.00 -0.04 0.00 -0.04 1.89 1.81 3a1mB1 ILE 107 HG12 -0.11 0.54 -0.02 -0.04 1.49 1.86 3a1mB1 ILE 107 HG13 -0.07 -0.16 -0.62 -0.04 1.21 0.32 3a1mB1 ILE 107 HG23 -0.21 0.05 -0.06 -0.04 0.93 0.67 3a1mB1 ILE 107 HD13 -0.21 -0.03 -0.09 -0.04 0.88 0.51 3a1mB1 PRO 108 HA -0.10 0.02 0.49 -0.51 4.44 4.34 3a1mB1 PRO 108 HB2 0.09 0.14 0.05 -0.04 2.28 2.51 3a1mB1 PRO 108 HB3 0.10 -0.03 0.11 -0.04 2.02 2.16 3a1mB1 PRO 108 HG2 0.17 0.08 -0.02 -0.04 2.03 2.22 3a1mB1 PRO 108 HG3 0.08 0.03 0.05 -0.04 2.03 2.15 3a1mB1 PRO 108 HD2 -0.04 0.12 0.14 -0.04 3.68 3.86 3a1mB1 PRO 108 HD3 0.06 0.08 0.05 -0.04 3.65 3.81 3a1mB1 GLU 109 H -0.00 0.03 0.14 -0.55 8.60 8.22 3a1mB1 GLU 109 HA -0.11 0.06 0.42 -0.75 4.29 3.89 3a1mB1 GLU 109 HB2 -0.06 -0.02 0.13 -0.04 2.09 2.10 3a1mB1 GLU 109 HB3 -0.06 -0.04 0.07 -0.04 1.99 1.91 3a1mB1 GLU 109 HG2 -0.09 -0.05 0.03 -0.04 2.34 2.19 3a1mB1 GLU 109 HG3 -0.18 0.33 -0.01 -0.04 2.34 2.43 3a1mB1 ALA 110 H -0.58 0.07 0.11 -0.55 8.40 7.45 3a1mB1 ALA 110 HA -0.82 0.15 0.69 -0.75 4.34 3.60 3a1mB1 ALA 110 HB3 -1.71 0.01 0.03 -0.04 1.41 -0.30 3a1mB1 PRO 111 HA -0.16 -0.01 0.25 -0.51 4.44 4.00 3a1mB1 PRO 111 HB2 -0.06 0.03 0.09 -0.04 2.28 2.30 3a1mB1 PRO 111 HB3 -0.11 0.00 0.10 -0.04 2.02 1.98 3a1mB1 PRO 111 HG2 -0.56 0.04 0.04 -0.04 2.03 1.51 3a1mB1 PRO 111 HG3 -0.26 0.05 0.09 -0.04 2.03 1.87 3a1mB1 PRO 111 HD2 -2.03 0.10 0.07 -0.04 3.68 1.78 3a1mB1 PRO 111 HD3 -0.57 0.10 0.19 -0.04 3.65 3.33 3a1mB1 ARG 112 H -0.07 0.06 0.15 -0.55 8.46 8.05 3a1mB1 ARG 112 HA -0.04 0.19 0.34 -0.75 4.34 4.07 3a1mB1 ARG 112 HB2 -0.04 -0.05 0.11 -0.04 1.90 1.88 3a1mB1 ARG 112 HB3 -0.03 -0.02 0.17 -0.04 1.80 1.88 3a1mB1 ARG 112 HG2 -0.09 0.07 0.01 -0.04 1.67 1.62 3a1mB1 ARG 112 HG3 -0.08 -0.00 0.03 -0.04 1.67 1.59 3a1mB1 ARG 112 HD2 -0.03 -0.02 0.05 -0.04 3.22 3.18 3a1mB1 ARG 112 HD3 -0.05 -0.00 0.02 -0.04 3.22 3.15 3a1mB1 ASP 113 H 0.03 -0.01 -0.52 -0.55 8.40 7.36 3a1mB1 ASP 113 HA 0.04 0.05 0.71 -0.75 4.63 4.67 3a1mB1 ASP 113 HB2 0.07 0.01 -0.00 -0.04 2.71 2.75 3a1mB1 ASP 113 HB3 0.06 -0.03 0.05 -0.04 2.70 2.74 3a1mB1 GLY 114 H 0.04 0.09 0.09 -0.55 8.43 8.10 3a1mB1 GLY 114 HA2 0.03 0.11 -0.00 -0.51 4.01 3.64 3a1mB1 GLY 114 HA3 0.01 -0.03 0.37 -0.51 4.01 3.86 3a1mB1 GLN 115 H 0.12 0.62 0.22 -0.55 8.47 8.89 3a1mB1 GLN 115 HA -0.09 0.20 0.82 -0.75 4.36 4.54 3a1mB1 GLN 115 HB2 0.03 -0.04 -0.03 -0.04 2.15 2.06 3a1mB1 GLN 115 HB3 -0.10 0.01 0.02 -0.04 2.02 1.91 3a1mB1 GLN 115 HG2 -0.31 -0.05 0.19 -0.04 2.40 2.19 3a1mB1 GLN 115 HG3 -0.19 0.03 0.06 -0.04 2.39 2.25 3a1mB1 GLN 115 HE21 -0.75 0.01 0.00 -0.04 6.97 6.18 3a1mB1 GLN 115 HE22 -0.47 0.01 0.05 -0.04 7.69 7.24 3a1mB1 ALA 116 H -0.31 0.11 0.14 -0.55 8.40 7.80 3a1mB1 ALA 116 HA -0.05 0.23 0.72 -0.75 4.34 4.48 3a1mB1 ALA 116 HB3 -0.08 0.02 0.04 -0.04 1.41 1.35 3a1mB1 TYR 117 H 0.14 0.21 0.23 -0.55 8.29 8.32 3a1mB1 TYR 117 HA 0.25 0.24 1.08 -0.75 4.56 5.37 3a1mB1 TYR 117 HB2 -0.09 -0.05 0.03 -0.04 3.06 2.91 3a1mB1 TYR 117 HB3 0.31 -0.01 0.05 -0.04 2.98 3.30 3a1mB1 TYR 117 HD2 -0.03 -0.02 -0.28 -0.04 7.15 6.78 3a1mB1 TYR 117 HE2 -0.21 0.16 -0.06 -0.04 6.85 6.69 3a1mB1 VAL 118 H 0.37 0.52 0.25 -0.55 8.24 8.83 3a1mB1 VAL 118 HA 0.37 0.16 0.78 -0.75 4.13 4.69 3a1mB1 VAL 118 HB 0.13 0.01 0.09 -0.04 2.12 2.31 3a1mB1 VAL 118 HG13 0.12 -0.00 -0.15 -0.04 0.97 0.89 3a1mB1 VAL 118 HG23 0.13 0.01 -0.23 -0.04 0.95 0.81 3a1mB1 ARG 119 H 0.09 0.12 0.14 -0.55 8.46 8.26 3a1mB1 ARG 119 HA -0.40 0.21 0.57 -0.75 4.34 3.96 3a1mB1 ARG 119 HB2 -0.14 -0.03 0.15 -0.04 1.90 1.85 3a1mB1 ARG 119 HB3 -0.21 -0.04 -0.09 -0.04 1.80 1.42 3a1mB1 ARG 119 HG2 -1.23 0.01 -0.08 -0.04 1.67 0.33 3a1mB1 ARG 119 HG3 -0.38 0.01 -0.04 -0.04 1.67 1.22 3a1mB1 ARG 119 HD2 -0.45 0.03 -0.11 -0.04 3.22 2.65 3a1mB1 ARG 119 HD3 -0.42 -0.11 -0.15 -0.04 3.22 2.51 3a1mB1 LYS 120 H -0.19 0.90 0.27 -0.55 8.42 8.85 3a1mB1 LYS 120 HA -0.05 0.03 0.82 -0.75 4.32 4.37 3a1mB1 LYS 120 HB2 0.01 0.02 -0.07 -0.04 1.87 1.78 3a1mB1 LYS 120 HB3 0.02 0.03 -0.30 -0.04 1.79 1.50 3a1mB1 LYS 120 HG2 0.03 -0.03 -0.10 -0.04 1.46 1.31 3a1mB1 LYS 120 HG3 -0.02 0.02 -0.10 -0.04 1.46 1.33 3a1mB1 LYS 120 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.50 3a1mB1 LYS 120 HD3 0.01 -0.01 -0.06 -0.04 1.68 1.58 3a1mB1 LYS 120 HE2 0.01 -0.01 -0.05 -0.04 2.99 2.90 3a1mB1 LYS 120 HE3 -0.00 0.03 -0.09 -0.04 2.99 2.89 3a1mB1 ASP 121 H -0.06 0.15 0.11 -0.55 8.40 8.05 3a1mB1 ASP 121 HA -0.06 0.00 0.38 -0.75 4.63 4.20 3a1mB1 ASP 121 HB2 -0.03 0.04 -0.20 -0.04 2.71 2.48 3a1mB1 ASP 121 HB3 -0.03 0.04 0.19 -0.04 2.70 2.86 3a1mB1 GLY 122 H -0.12 0.06 -0.04 -0.55 8.43 7.79 3a1mB1 GLY 122 HA2 -0.13 0.00 0.29 -0.51 4.01 3.66 3a1mB1 GLY 122 HA3 -0.08 0.08 0.50 -0.51 4.01 4.00 3a1mB1 GLU 123 H -0.17 0.16 -0.61 -0.55 8.60 7.44 3a1mB1 GLU 123 HA -0.19 0.14 0.88 -0.75 4.29 4.37 3a1mB1 GLU 123 HB2 -0.05 0.20 -0.01 -0.04 2.09 2.19 3a1mB1 GLU 123 HB3 -0.02 0.07 -0.02 -0.04 1.99 1.97 3a1mB1 GLU 123 HG2 -0.04 -0.02 0.02 -0.04 2.34 2.26 3a1mB1 GLU 123 HG3 -0.05 0.04 -0.27 -0.04 2.34 2.01 3a1mB1 TRP 124 H 0.01 0.15 0.16 -0.55 7.97 7.74 3a1mB1 TRP 124 HA 0.01 0.24 0.85 -0.75 4.62 4.96 3a1mB1 TRP 124 HB2 -0.27 -0.02 0.14 -0.04 3.23 3.04 3a1mB1 TRP 124 HB3 -0.15 0.01 0.01 -0.04 3.23 3.06 3a1mB1 TRP 124 HD1 -0.15 0.01 0.00 -0.04 7.22 7.04 3a1mB1 TRP 124 HE1 -0.11 0.37 -0.33 -0.04 10.20 10.09 3a1mB1 TRP 124 HE3 0.06 0.01 -0.42 -0.04 7.59 7.21 3a1mB1 TRP 124 HZ2 -0.08 0.11 -0.13 -0.04 7.44 7.30 3a1mB1 TRP 124 HZ3 0.03 -0.02 -0.13 -0.04 7.13 6.96 3a1mB1 TRP 124 HH2 -0.03 -0.01 -0.07 -0.04 7.19 7.04 3a1mB1 VAL 125 H 0.35 0.61 0.34 -0.55 8.24 8.99 3a1mB1 VAL 125 HA 0.18 0.18 0.83 -0.75 4.13 4.57 3a1mB1 VAL 125 HB 0.14 0.00 -0.05 -0.04 2.12 2.17 3a1mB1 VAL 125 HG13 0.11 0.05 0.11 -0.04 0.97 1.19 3a1mB1 VAL 125 HG23 0.06 0.02 -0.21 -0.04 0.95 0.78 3a1mB1 PHE 126 H 0.17 0.13 0.14 -0.55 8.34 8.23 3a1mB1 PHE 126 HA -0.16 0.26 0.66 -0.75 4.62 4.63 3a1mB1 PHE 126 HB2 -0.00 -0.04 0.13 -0.04 3.15 3.19 3a1mB1 PHE 126 HB3 -0.06 0.03 -0.16 -0.04 3.06 2.84 3a1mB1 PHE 126 HD2 -0.33 0.11 -0.06 -0.04 7.28 6.96 3a1mB1 PHE 126 HE2 -0.42 0.00 -0.14 -0.04 7.38 6.79 3a1mB1 PHE 126 HZ -0.10 -0.01 -0.06 -0.04 7.32 7.11 3a1mB1 LEU 127 H 0.08 0.80 0.32 -0.55 8.37 9.02 3a1mB1 LEU 127 HA 0.07 -0.01 0.36 -0.75 4.35 4.02 3a1mB1 LEU 127 HB2 0.01 0.05 -0.06 -0.04 1.64 1.60 3a1mB1 LEU 127 HB3 -0.07 -0.01 0.19 -0.04 1.64 1.71 3a1mB1 LEU 127 HG 0.01 -0.01 -0.03 -0.04 1.64 1.56 3a1mB1 LEU 127 HD13 0.04 -0.00 -0.08 -0.04 0.93 0.85 3a1mB1 LEU 127 HD23 -0.03 -0.00 0.01 -0.04 0.89 0.83 3a1mB1 SER 128 H 0.07 0.32 0.31 -0.55 8.46 8.62 3a1mB1 SER 128 HA 0.01 0.10 -0.05 -0.75 4.49 3.80 3a1mB1 SER 128 HB2 0.10 0.18 0.09 -0.04 3.95 4.29 3a1mB1 SER 128 HB3 0.05 -0.03 0.09 -0.04 3.93 4.01