============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. TYR 10 0.840 20.598 38.560 44.802 -99.200 -91.000 HIS 13 0.900 31.164 39.650 40.555 -99.200 -91.000 PHE 22 1.000 26.556 45.018 37.224 -99.200 -91.000 TYR 26 0.840 14.741 35.952 41.532 -99.200 -91.000 PHE 30 1.000 6.138 39.069 40.825 -99.200 -91.000 HIS 31 0.900 -0.631 34.809 38.509 -99.200 -91.000 HIS 51 0.900 12.437 45.533 33.678 -99.200 -91.000 PHE 56 1.000 4.731 31.509 32.734 -99.200 -91.000 TRP 60 1.040 0.432 27.665 36.239 -99.200 -91.000 TRP6 60 1.020 0.932 27.618 33.947 -99.200 -91.000 PHE 62 1.000 3.434 36.324 35.850 -99.200 -91.000 TYR 63 0.840 11.554 33.614 36.719 -99.200 -91.000 TYR 66 0.840 12.467 45.434 38.609 -99.200 -91.000 TYR 67 0.840 20.148 44.161 35.426 -99.200 -91.000 PHE 70 1.000 26.215 47.652 45.142 -99.200 -91.000 TYR 78 0.840 23.914 51.181 47.722 -99.200 -91.000 HIS 84 0.900 1.824 41.524 43.495 -99.200 -91.000 TRP 95 1.040 23.282 44.182 49.947 -99.200 -91.000 TRP6 95 1.020 25.379 45.301 49.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a1mB1 ILE 1 HA 0.02 -0.05 0.14 -0.75 4.18 3.54 1a1mB1 ILE 1 HB 0.00 -0.01 0.05 -0.04 1.89 1.90 1a1mB1 ILE 1 HG12 0.02 0.00 0.04 -0.04 1.49 1.50 1a1mB1 ILE 1 HG13 0.03 0.01 0.03 -0.04 1.21 1.25 1a1mB1 ILE 1 HG23 0.02 -0.11 0.07 -0.04 0.93 0.87 1a1mB1 ILE 1 HD13 0.01 -0.00 -0.00 -0.04 0.88 0.85 1a1mB1 GLN 2 H 0.05 0.09 0.08 -0.55 8.47 8.15 1a1mB1 GLN 2 HA 0.17 0.33 1.20 -0.75 4.36 5.31 1a1mB1 GLN 2 HB2 0.07 -0.05 0.07 -0.04 2.15 2.20 1a1mB1 GLN 2 HB3 0.13 0.01 -0.08 -0.04 2.02 2.04 1a1mB1 GLN 2 HG2 0.11 0.11 -0.18 -0.04 2.40 2.40 1a1mB1 GLN 2 HG3 0.06 -0.10 -0.25 -0.04 2.39 2.07 1a1mB1 GLN 2 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.85 1a1mB1 GLN 2 HE22 0.02 0.00 -0.04 -0.04 7.69 7.63 1a1mB1 ARG 3 H 0.25 0.67 0.38 -0.55 8.46 9.21 1a1mB1 ARG 3 HA 0.12 0.10 0.99 -0.75 4.34 4.79 1a1mB1 ARG 3 HB2 0.19 -0.09 0.06 -0.04 1.90 2.01 1a1mB1 ARG 3 HB3 0.12 0.28 0.04 -0.04 1.80 2.20 1a1mB1 ARG 3 HG2 0.07 -0.01 -0.04 -0.04 1.67 1.65 1a1mB1 ARG 3 HG3 0.08 -0.04 -0.35 -0.04 1.67 1.33 1a1mB1 ARG 3 HD2 0.08 0.06 -0.08 -0.04 3.22 3.23 1a1mB1 ARG 3 HD3 0.05 -0.04 -0.06 -0.04 3.22 3.12 1a1mB1 THR 4 H 0.10 0.11 0.18 -0.55 8.28 8.13 1a1mB1 THR 4 HA 0.09 0.05 0.45 -0.75 4.39 4.23 1a1mB1 THR 4 HB 0.09 -0.02 0.07 -0.04 4.32 4.42 1a1mB1 THR 4 HG23 0.05 0.01 -0.06 -0.04 1.22 1.18 1a1mB1 PRO 5 HA 0.16 0.25 0.49 -0.51 4.44 4.83 1a1mB1 PRO 5 HB2 -0.09 0.06 -0.10 -0.04 2.28 2.11 1a1mB1 PRO 5 HB3 -0.30 -0.01 -0.04 -0.04 2.02 1.63 1a1mB1 PRO 5 HG2 -0.09 0.00 -0.02 -0.04 2.03 1.88 1a1mB1 PRO 5 HG3 -0.31 -0.00 -0.08 -0.04 2.03 1.59 1a1mB1 PRO 5 HD2 -0.05 0.00 0.13 -0.04 3.68 3.73 1a1mB1 PRO 5 HD3 -0.61 0.16 0.10 -0.04 3.65 3.25 1a1mB1 LYS 6 H 0.10 0.74 0.38 -0.55 8.42 9.09 1a1mB1 LYS 6 HA 0.05 0.09 0.69 -0.75 4.32 4.40 1a1mB1 LYS 6 HB2 0.06 -0.02 0.10 -0.04 1.87 1.98 1a1mB1 LYS 6 HB3 0.06 -0.03 0.01 -0.04 1.79 1.79 1a1mB1 LYS 6 HG2 0.05 -0.04 0.01 -0.04 1.46 1.44 1a1mB1 LYS 6 HG3 0.05 0.07 -0.04 -0.04 1.46 1.50 1a1mB1 LYS 6 HD2 0.05 -0.00 -0.01 -0.04 1.69 1.68 1a1mB1 LYS 6 HD3 0.06 0.15 -0.03 -0.04 1.68 1.82 1a1mB1 LYS 6 HE2 0.06 -0.04 -0.11 -0.04 2.99 2.85 1a1mB1 LYS 6 HE3 0.04 -0.01 -0.05 -0.04 2.99 2.93 1a1mB1 ILE 7 H 0.06 0.20 0.16 -0.55 8.25 8.12 1a1mB1 ILE 7 HA 0.08 0.33 1.06 -0.75 4.18 4.90 1a1mB1 ILE 7 HB 0.06 -0.03 -0.00 -0.04 1.89 1.88 1a1mB1 ILE 7 HG12 -0.00 0.02 -0.31 -0.04 1.49 1.17 1a1mB1 ILE 7 HG13 0.02 0.01 -0.62 -0.04 1.21 0.58 1a1mB1 ILE 7 HG23 0.07 -0.01 -0.27 -0.04 0.93 0.68 1a1mB1 ILE 7 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 1a1mB1 GLN 8 H 0.21 0.46 0.20 -0.55 8.47 8.80 1a1mB1 GLN 8 HA 0.19 0.14 0.88 -0.75 4.36 4.82 1a1mB1 GLN 8 HB2 0.32 -0.02 0.07 -0.04 2.15 2.48 1a1mB1 GLN 8 HB3 0.18 0.03 -0.06 -0.04 2.02 2.13 1a1mB1 GLN 8 HG2 0.10 0.08 -0.02 -0.04 2.40 2.52 1a1mB1 GLN 8 HG3 0.14 -0.04 -0.37 -0.04 2.39 2.07 1a1mB1 GLN 8 HE21 0.00 -0.01 -0.08 -0.04 6.97 6.84 1a1mB1 GLN 8 HE22 0.17 -0.01 -0.13 -0.04 7.69 7.69 1a1mB1 VAL 9 H 0.27 0.22 0.14 -0.55 8.24 8.31 1a1mB1 VAL 9 HA 0.11 0.37 1.06 -0.75 4.13 4.92 1a1mB1 VAL 9 HB 0.34 -0.05 -0.01 -0.04 2.12 2.36 1a1mB1 VAL 9 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.85 1a1mB1 VAL 9 HG23 0.14 0.04 -0.16 -0.04 0.95 0.93 1a1mB1 TYR 10 H -0.28 0.66 0.34 -0.55 8.29 8.45 1a1mB1 TYR 10 HA 0.50 0.15 0.64 -0.75 4.56 5.10 1a1mB1 TYR 10 HB2 0.17 0.05 0.08 -0.04 3.06 3.32 1a1mB1 TYR 10 HB3 0.19 0.09 -0.20 -0.04 2.98 3.02 1a1mB1 TYR 10 HD2 0.08 0.02 -0.56 -0.04 7.15 6.65 1a1mB1 TYR 10 HE2 0.06 -0.01 -0.16 -0.04 6.85 6.69 1a1mB1 SER 11 H 0.36 0.26 0.18 -0.55 8.46 8.71 1a1mB1 SER 11 HA -0.16 0.31 1.05 -0.75 4.49 4.94 1a1mB1 SER 11 HB2 0.20 0.00 0.12 -0.04 3.95 4.23 1a1mB1 SER 11 HB3 0.03 -0.06 0.04 -0.04 3.93 3.90 1a1mB1 ARG 12 H 0.04 0.29 0.27 -0.55 8.46 8.50 1a1mB1 ARG 12 HA -0.05 0.07 0.44 -0.75 4.34 4.04 1a1mB1 ARG 12 HB2 -0.14 -0.02 0.08 -0.04 1.90 1.78 1a1mB1 ARG 12 HB3 -0.11 -0.08 0.13 -0.04 1.80 1.69 1a1mB1 ARG 12 HG2 -0.85 0.04 -0.21 -0.04 1.67 0.61 1a1mB1 ARG 12 HG3 -0.30 0.00 0.02 -0.04 1.67 1.34 1a1mB1 ARG 12 HD2 -0.22 -0.01 -0.07 -0.04 3.22 2.88 1a1mB1 ARG 12 HD3 -0.32 0.01 -0.06 -0.04 3.22 2.81 1a1mB1 HIS 13 H 0.13 0.05 -0.06 -0.55 8.41 7.98 1a1mB1 HIS 13 HA 0.08 0.21 0.78 -0.75 4.63 4.94 1a1mB1 HIS 13 HB2 0.08 -0.02 -0.04 -0.04 3.26 3.25 1a1mB1 HIS 13 HB3 0.06 0.09 0.05 -0.04 3.20 3.36 1a1mB1 HIS 13 HD2 0.13 -0.03 -0.02 -0.04 6.97 7.00 1a1mB1 HIS 13 HE1 0.02 -0.01 -0.05 -0.04 7.75 7.66 1a1mB1 PRO 14 HA 0.18 0.04 0.44 -0.51 4.44 4.60 1a1mB1 PRO 14 HB2 0.09 0.01 0.03 -0.04 2.28 2.37 1a1mB1 PRO 14 HB3 0.10 0.04 0.07 -0.04 2.02 2.19 1a1mB1 PRO 14 HG2 0.08 0.03 0.07 -0.04 2.03 2.16 1a1mB1 PRO 14 HG3 0.11 0.07 0.05 -0.04 2.03 2.21 1a1mB1 PRO 14 HD2 0.14 0.08 0.18 -0.04 3.68 4.04 1a1mB1 PRO 14 HD3 0.17 0.15 0.19 -0.04 3.65 4.13 1a1mB1 ALA 15 H 0.24 0.12 0.18 -0.55 8.40 8.40 1a1mB1 ALA 15 HA 0.17 0.08 0.46 -0.75 4.34 4.29 1a1mB1 ALA 15 HB3 0.45 -0.01 0.03 -0.04 1.41 1.84 1a1mB1 GLU 16 H 0.06 0.27 0.08 -0.55 8.60 8.46 1a1mB1 GLU 16 HA 0.05 0.14 0.86 -0.75 4.29 4.58 1a1mB1 GLU 16 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 1a1mB1 GLU 16 HB3 0.01 0.03 -0.06 -0.04 1.99 1.94 1a1mB1 GLU 16 HG2 0.03 0.01 -0.11 -0.04 2.34 2.23 1a1mB1 GLU 16 HG3 0.04 0.10 -0.25 -0.04 2.34 2.19 1a1mB1 ASN 17 H 0.04 0.14 0.00 -0.55 8.53 8.16 1a1mB1 ASN 17 HA 0.04 0.04 -0.06 -0.75 4.76 4.02 1a1mB1 ASN 17 HB2 0.02 0.02 0.10 -0.04 2.88 2.98 1a1mB1 ASN 17 HB3 0.03 -0.08 0.02 -0.04 2.79 2.72 1a1mB1 ASN 17 HD21 0.03 0.07 -0.04 -0.04 7.03 7.05 1a1mB1 ASN 17 HD22 0.03 0.00 0.01 -0.04 7.74 7.73 1a1mB1 GLY 18 H -0.02 0.64 0.17 -0.55 8.43 8.67 1a1mB1 GLY 18 HA2 -0.02 -0.06 0.37 -0.51 4.01 3.80 1a1mB1 GLY 18 HA3 -0.01 0.13 0.69 -0.51 4.01 4.31 1a1mB1 LYS 19 H -0.03 0.55 -0.29 -0.55 8.42 8.09 1a1mB1 LYS 19 HA -0.04 0.02 0.74 -0.75 4.32 4.28 1a1mB1 LYS 19 HB2 -0.02 0.03 0.12 -0.04 1.87 1.96 1a1mB1 LYS 19 HB3 -0.04 0.08 0.01 -0.04 1.79 1.80 1a1mB1 LYS 19 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.41 1a1mB1 LYS 19 HG3 -0.03 -0.02 0.06 -0.04 1.46 1.43 1a1mB1 LYS 19 HD2 -0.02 -0.01 -0.07 -0.04 1.69 1.55 1a1mB1 LYS 19 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 1a1mB1 LYS 19 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1a1mB1 LYS 19 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1a1mB1 SER 20 H -0.07 0.06 0.21 -0.55 8.46 8.12 1a1mB1 SER 20 HA -0.18 0.09 0.63 -0.75 4.49 4.27 1a1mB1 SER 20 HB2 -0.07 -0.02 0.17 -0.04 3.95 3.99 1a1mB1 SER 20 HB3 -0.06 -0.05 0.07 -0.04 3.93 3.85 1a1mB1 ASN 21 H -0.24 0.74 0.37 -0.55 8.53 8.86 1a1mB1 ASN 21 HA 0.15 0.12 0.68 -0.75 4.76 4.95 1a1mB1 ASN 21 HB2 -0.22 0.16 -0.42 -0.04 2.88 2.35 1a1mB1 ASN 21 HB3 -0.21 -0.05 -0.11 -0.04 2.79 2.37 1a1mB1 ASN 21 HD21 0.21 0.43 -0.16 -0.04 7.03 7.47 1a1mB1 ASN 21 HD22 0.05 -0.05 -0.16 -0.04 7.74 7.54 1a1mB1 PHE 22 H 0.33 0.18 0.18 -0.55 8.34 8.48 1a1mB1 PHE 22 HA 0.12 0.18 0.88 -0.75 4.62 5.04 1a1mB1 PHE 22 HB2 -0.04 -0.10 0.10 -0.04 3.15 3.07 1a1mB1 PHE 22 HB3 -0.06 0.06 -0.08 -0.04 3.06 2.94 1a1mB1 PHE 22 HD2 0.08 -0.04 -0.25 -0.04 7.28 7.03 1a1mB1 PHE 22 HE2 0.09 0.00 -0.07 -0.04 7.38 7.36 1a1mB1 PHE 22 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 1a1mB1 LEU 23 H -0.25 0.83 0.30 -0.55 8.37 8.71 1a1mB1 LEU 23 HA -0.99 0.13 0.82 -0.75 4.35 3.56 1a1mB1 LEU 23 HB2 -2.05 -0.05 0.04 -0.04 1.64 -0.47 1a1mB1 LEU 23 HB3 -0.62 -0.02 0.16 -0.04 1.64 1.12 1a1mB1 LEU 23 HG -0.52 0.04 -0.22 -0.04 1.64 0.91 1a1mB1 LEU 23 HD13 -1.26 0.02 -0.00 -0.04 0.93 -0.36 1a1mB1 LEU 23 HD23 -0.65 -0.02 -0.07 -0.04 0.89 0.10 1a1mB1 ASN 24 H -0.55 0.83 0.41 -0.55 8.53 8.68 1a1mB1 ASN 24 HA -0.13 0.23 1.05 -0.75 4.76 5.15 1a1mB1 ASN 24 HB2 -1.13 0.10 -0.08 -0.04 2.88 1.73 1a1mB1 ASN 24 HB3 -0.65 -0.02 -0.16 -0.04 2.79 1.92 1a1mB1 ASN 24 HD21 -0.16 -0.03 -0.18 -0.04 7.03 6.62 1a1mB1 ASN 24 HD22 -0.26 0.06 -0.34 -0.04 7.74 7.17 1a1mB1 CYS 25 H 0.03 0.69 0.28 -0.55 8.50 8.95 1a1mB1 CYS 25 HA 0.06 0.32 0.95 -0.75 4.58 5.16 1a1mB1 CYS 25 HB2 -0.01 -0.02 -0.05 -0.04 2.97 2.85 1a1mB1 CYS 25 HB3 0.10 -0.02 0.14 -0.04 2.97 3.15 1a1mB1 TYR 26 H 0.40 0.60 0.24 -0.55 8.29 8.97 1a1mB1 TYR 26 HA 0.23 0.20 1.06 -0.75 4.56 5.30 1a1mB1 TYR 26 HB2 0.35 -0.04 -0.02 -0.04 3.06 3.31 1a1mB1 TYR 26 HB3 0.33 -0.02 0.12 -0.04 2.98 3.36 1a1mB1 TYR 26 HD2 0.15 -0.03 -0.16 -0.04 7.15 7.07 1a1mB1 TYR 26 HE2 0.11 -0.03 -0.19 -0.04 6.85 6.70 1a1mB1 VAL 27 H 0.04 0.61 0.32 -0.55 8.24 8.67 1a1mB1 VAL 27 HA 0.00 0.41 1.07 -0.75 4.13 4.86 1a1mB1 VAL 27 HB -0.05 0.02 -0.01 -0.04 2.12 2.04 1a1mB1 VAL 27 HG13 -0.03 -0.01 -0.18 -0.04 0.97 0.71 1a1mB1 VAL 27 HG23 0.19 -0.03 0.05 -0.04 0.95 1.13 1a1mB1 SER 28 H 0.03 0.51 0.29 -0.55 8.46 8.74 1a1mB1 SER 28 HA 0.06 0.28 0.87 -0.75 4.49 4.96 1a1mB1 SER 28 HB2 -0.00 -0.06 0.07 -0.04 3.95 3.92 1a1mB1 SER 28 HB3 -0.44 0.01 -0.12 -0.04 3.93 3.33 1a1mB1 GLY 29 H -0.01 0.25 0.09 -0.55 8.43 8.21 1a1mB1 GLY 29 HA2 0.02 -0.06 0.26 -0.51 4.01 3.72 1a1mB1 GLY 29 HA3 0.06 0.05 0.41 -0.51 4.01 4.02 1a1mB1 PHE 30 H -0.40 0.23 -0.15 -0.55 8.34 7.47 1a1mB1 PHE 30 HA 0.03 0.35 0.69 -0.75 4.62 4.93 1a1mB1 PHE 30 HB2 -0.56 0.10 -0.02 -0.04 3.15 2.63 1a1mB1 PHE 30 HB3 -0.23 -0.07 -0.31 -0.04 3.06 2.40 1a1mB1 PHE 30 HD2 -0.04 0.16 -0.30 -0.04 7.28 7.06 1a1mB1 PHE 30 HE2 -0.05 0.09 -0.25 -0.04 7.38 7.13 1a1mB1 PHE 30 HZ 0.03 -0.04 -0.23 -0.04 7.32 7.04 1a1mB1 HIS 31 H 0.36 0.67 0.28 -0.55 8.41 9.18 1a1mB1 HIS 31 HA 0.41 -0.05 0.46 -0.75 4.63 4.70 1a1mB1 HIS 31 HB2 0.13 -0.04 -0.36 -0.04 3.26 2.96 1a1mB1 HIS 31 HB3 0.15 0.07 0.08 -0.04 3.20 3.46 1a1mB1 HIS 31 HD2 -0.10 0.16 -0.09 -0.04 6.97 6.90 1a1mB1 HIS 31 HE1 0.06 -0.05 0.03 -0.04 7.75 7.74 1a1mB1 PRO 32 HA -0.29 0.12 0.36 -0.51 4.44 4.12 1a1mB1 PRO 32 HB2 -0.05 -0.11 0.16 -0.04 2.28 2.24 1a1mB1 PRO 32 HB3 0.05 0.10 0.14 -0.04 2.02 2.27 1a1mB1 PRO 32 HG2 -0.04 -0.00 0.03 -0.04 2.03 1.98 1a1mB1 PRO 32 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1a1mB1 PRO 32 HD2 0.08 0.05 0.39 -0.04 3.68 4.17 1a1mB1 PRO 32 HD3 0.15 0.15 0.16 -0.04 3.65 4.06 1a1mB1 SER 33 H -0.33 0.11 0.12 -0.55 8.46 7.82 1a1mB1 SER 33 HA -0.25 0.18 0.45 -0.75 4.49 4.12 1a1mB1 SER 33 HB2 -0.50 0.01 -0.03 -0.04 3.95 3.39 1a1mB1 SER 33 HB3 -1.88 0.04 0.06 -0.04 3.93 2.11 1a1mB1 ASP 34 H -0.08 -0.00 -0.09 -0.55 8.40 7.68 1a1mB1 ASP 34 HA -0.05 0.05 0.52 -0.75 4.63 4.39 1a1mB1 ASP 34 HB2 -0.08 -0.05 0.08 -0.04 2.71 2.62 1a1mB1 ASP 34 HB3 -0.06 0.04 -0.06 -0.04 2.70 2.58 1a1mB1 ILE 35 H -0.05 0.26 0.28 -0.55 8.25 8.20 1a1mB1 ILE 35 HA -0.04 0.17 0.76 -0.75 4.18 4.31 1a1mB1 ILE 35 HB -0.44 0.10 -0.27 -0.04 1.89 1.24 1a1mB1 ILE 35 HG12 -0.39 -0.06 -0.18 -0.04 1.49 0.81 1a1mB1 ILE 35 HG13 -0.24 0.00 -0.08 -0.04 1.21 0.85 1a1mB1 ILE 35 HG23 -0.08 0.00 -0.07 -0.04 0.93 0.75 1a1mB1 ILE 35 HD13 -0.67 -0.01 -0.10 -0.04 0.88 0.05 1a1mB1 GLU 36 H -0.12 0.71 0.30 -0.55 8.60 8.94 1a1mB1 GLU 36 HA -0.12 0.15 0.92 -0.75 4.29 4.49 1a1mB1 GLU 36 HB2 -0.07 -0.02 -0.05 -0.04 2.09 1.91 1a1mB1 GLU 36 HB3 -0.09 -0.08 0.13 -0.04 1.99 1.91 1a1mB1 GLU 36 HG2 -0.08 0.04 -0.05 -0.04 2.34 2.20 1a1mB1 GLU 36 HG3 -0.06 0.03 0.02 -0.04 2.34 2.29 1a1mB1 VAL 37 H -0.38 0.26 0.13 -0.55 8.24 7.69 1a1mB1 VAL 37 HA -0.26 0.35 1.14 -0.75 4.13 4.61 1a1mB1 VAL 37 HB -1.61 -0.00 0.02 -0.04 2.12 0.49 1a1mB1 VAL 37 HG13 -0.27 -0.00 -0.18 -0.04 0.97 0.47 1a1mB1 VAL 37 HG23 -0.31 -0.01 -0.25 -0.04 0.95 0.35 1a1mB1 ASP 38 H -0.16 0.72 0.33 -0.55 8.40 8.75 1a1mB1 ASP 38 HA -0.12 0.20 0.91 -0.75 4.63 4.86 1a1mB1 ASP 38 HB2 -0.06 -0.05 0.00 -0.04 2.71 2.56 1a1mB1 ASP 38 HB3 -0.05 0.04 -0.11 -0.04 2.70 2.54 1a1mB1 LEU 39 H -0.05 0.24 0.12 -0.55 8.37 8.14 1a1mB1 LEU 39 HA -0.03 0.22 0.85 -0.75 4.35 4.64 1a1mB1 LEU 39 HB2 -0.03 0.02 0.08 -0.04 1.64 1.66 1a1mB1 LEU 39 HB3 -0.03 -0.03 -0.02 -0.04 1.64 1.52 1a1mB1 LEU 39 HG -0.15 -0.03 -0.10 -0.04 1.64 1.33 1a1mB1 LEU 39 HD13 -0.06 0.03 -0.13 -0.04 0.93 0.73 1a1mB1 LEU 39 HD23 -0.03 0.03 -0.24 -0.04 0.89 0.61 1a1mB1 LEU 40 H 0.04 0.82 0.29 -0.55 8.37 8.97 1a1mB1 LEU 40 HA 0.02 0.29 0.91 -0.75 4.35 4.82 1a1mB1 LEU 40 HB2 0.04 -0.14 -0.08 -0.04 1.64 1.42 1a1mB1 LEU 40 HB3 0.01 -0.02 -0.31 -0.04 1.64 1.29 1a1mB1 LEU 40 HG 0.01 0.01 -0.41 -0.04 1.64 1.21 1a1mB1 LEU 40 HD13 0.01 0.02 -0.22 -0.04 0.93 0.69 1a1mB1 LEU 40 HD23 -0.01 0.03 -0.54 -0.04 0.89 0.34 1a1mB1 LYS 41 H 0.01 0.72 0.13 -0.55 8.42 8.73 1a1mB1 LYS 41 HA -0.28 0.29 0.95 -0.75 4.32 4.53 1a1mB1 LYS 41 HB2 0.13 -0.03 -0.02 -0.04 1.87 1.91 1a1mB1 LYS 41 HB3 -0.00 0.02 0.12 -0.04 1.79 1.89 1a1mB1 LYS 41 HG2 -0.13 -0.02 -0.10 -0.04 1.46 1.17 1a1mB1 LYS 41 HG3 -0.51 0.04 0.00 -0.04 1.46 0.95 1a1mB1 LYS 41 HD2 0.23 -0.01 -0.04 -0.04 1.69 1.84 1a1mB1 LYS 41 HD3 0.05 -0.01 -0.03 -0.04 1.68 1.66 1a1mB1 LYS 41 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.90 1a1mB1 LYS 41 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.91 1a1mB1 ASN 42 H -0.14 0.41 0.00 -0.55 8.53 8.26 1a1mB1 ASN 42 HA -0.05 0.01 0.30 -0.75 4.76 4.26 1a1mB1 ASN 42 HB2 -0.07 0.22 -0.01 -0.04 2.88 2.98 1a1mB1 ASN 42 HB3 -0.04 0.01 0.24 -0.04 2.79 2.96 1a1mB1 ASN 42 HD21 -0.11 -0.08 0.01 -0.04 7.03 6.81 1a1mB1 ASN 42 HD22 -0.11 0.09 -0.16 -0.04 7.74 7.52 1a1mB1 GLY 43 H -0.01 0.04 -0.44 -0.55 8.43 7.47 1a1mB1 GLY 43 HA2 -0.00 -0.02 0.20 -0.51 4.01 3.68 1a1mB1 GLY 43 HA3 -0.01 0.19 0.58 -0.51 4.01 4.26 1a1mB1 GLU 44 H -0.02 0.34 -0.45 -0.55 8.60 7.93 1a1mB1 GLU 44 HA -0.01 0.14 0.65 -0.75 4.29 4.32 1a1mB1 GLU 44 HB2 -0.01 0.07 0.03 -0.04 2.09 2.14 1a1mB1 GLU 44 HB3 -0.00 0.01 0.04 -0.04 1.99 1.99 1a1mB1 GLU 44 HG2 -0.01 -0.00 -0.01 -0.04 2.34 2.27 1a1mB1 GLU 44 HG3 -0.01 -0.02 -0.17 -0.04 2.34 2.10 1a1mB1 ARG 45 H -0.00 0.13 0.11 -0.55 8.46 8.15 1a1mB1 ARG 45 HA 0.01 0.22 1.21 -0.75 4.34 5.03 1a1mB1 ARG 45 HB2 -0.01 0.12 0.02 -0.04 1.90 1.98 1a1mB1 ARG 45 HB3 -0.01 -0.04 -0.07 -0.04 1.80 1.64 1a1mB1 ARG 45 HG2 -0.01 -0.06 0.06 -0.04 1.67 1.62 1a1mB1 ARG 45 HG3 -0.01 -0.00 -0.04 -0.04 1.67 1.58 1a1mB1 ARG 45 HD2 -0.02 -0.01 -0.04 -0.04 3.22 3.11 1a1mB1 ARG 45 HD3 -0.02 -0.03 -0.03 -0.04 3.22 3.10 1a1mB1 ILE 46 H 0.02 0.45 0.24 -0.55 8.25 8.41 1a1mB1 ILE 46 HA 0.02 -0.00 0.37 -0.75 4.18 3.82 1a1mB1 ILE 46 HB 0.01 0.01 0.01 -0.04 1.89 1.88 1a1mB1 ILE 46 HG12 0.09 0.01 -0.08 -0.04 1.49 1.47 1a1mB1 ILE 46 HG13 0.08 -0.00 -0.04 -0.04 1.21 1.20 1a1mB1 ILE 46 HG23 0.01 -0.01 -0.16 -0.04 0.93 0.73 1a1mB1 ILE 46 HD13 0.09 -0.03 -0.21 -0.04 0.88 0.70 1a1mB1 GLU 47 H 0.01 0.05 0.16 -0.55 8.60 8.27 1a1mB1 GLU 47 HA 0.00 0.19 0.65 -0.75 4.29 4.38 1a1mB1 GLU 47 HB2 0.00 -0.10 0.20 -0.04 2.09 2.16 1a1mB1 GLU 47 HB3 0.00 0.02 0.00 -0.04 1.99 1.97 1a1mB1 GLU 47 HG2 0.00 0.07 0.01 -0.04 2.34 2.38 1a1mB1 GLU 47 HG3 0.00 -0.00 0.08 -0.04 2.34 2.38 1a1mB1 LYS 48 H -0.00 0.05 0.08 -0.55 8.42 8.00 1a1mB1 LYS 48 HA -0.02 0.15 0.71 -0.75 4.32 4.41 1a1mB1 LYS 48 HB2 -0.00 -0.04 0.22 -0.04 1.87 2.01 1a1mB1 LYS 48 HB3 -0.01 0.02 0.09 -0.04 1.79 1.85 1a1mB1 LYS 48 HG2 -0.01 0.06 0.03 -0.04 1.46 1.50 1a1mB1 LYS 48 HG3 -0.00 -0.04 0.03 -0.04 1.46 1.40 1a1mB1 LYS 48 HD2 0.00 -0.02 0.05 -0.04 1.69 1.69 1a1mB1 LYS 48 HD3 0.00 0.01 0.02 -0.04 1.68 1.67 1a1mB1 LYS 48 HE2 -0.00 0.02 0.01 -0.04 2.99 2.98 1a1mB1 LYS 48 HE3 -0.00 -0.01 0.02 -0.04 2.99 2.96 1a1mB1 VAL 49 H -0.03 0.41 0.23 -0.55 8.24 8.30 1a1mB1 VAL 49 HA -0.08 0.17 0.83 -0.75 4.13 4.29 1a1mB1 VAL 49 HB 0.02 0.05 0.07 -0.04 2.12 2.23 1a1mB1 VAL 49 HG13 0.04 0.00 -0.16 -0.04 0.97 0.81 1a1mB1 VAL 49 HG23 -0.01 -0.04 -0.39 -0.04 0.95 0.47 1a1mB1 GLU 50 H -0.47 0.52 0.33 -0.55 8.60 8.42 1a1mB1 GLU 50 HA -0.32 0.23 1.07 -0.75 4.29 4.52 1a1mB1 GLU 50 HB2 -1.16 -0.01 0.10 -0.04 2.09 0.97 1a1mB1 GLU 50 HB3 -0.37 -0.01 0.18 -0.04 1.99 1.75 1a1mB1 GLU 50 HG2 -0.15 0.05 -0.01 -0.04 2.34 2.18 1a1mB1 GLU 50 HG3 -0.15 -0.04 -0.13 -0.04 2.34 1.97 1a1mB1 HIS 51 H -0.51 0.24 0.26 -0.55 8.41 7.86 1a1mB1 HIS 51 HA -0.18 0.29 0.80 -0.75 4.63 4.78 1a1mB1 HIS 51 HB2 -0.72 -0.03 0.14 -0.04 3.26 2.61 1a1mB1 HIS 51 HB3 -1.05 0.03 -0.03 -0.04 3.20 2.11 1a1mB1 HIS 51 HD2 0.05 0.04 -0.09 -0.04 6.97 6.92 1a1mB1 HIS 51 HE1 -0.04 -0.06 -0.01 -0.04 7.75 7.60 1a1mB1 SER 52 H 0.11 0.25 0.32 -0.55 8.46 8.59 1a1mB1 SER 52 HA 0.11 0.05 0.57 -0.75 4.49 4.46 1a1mB1 SER 52 HB2 0.10 0.16 0.14 -0.04 3.95 4.32 1a1mB1 SER 52 HB3 0.12 -0.00 0.15 -0.04 3.93 4.16 1a1mB1 ASP 53 H 0.06 0.07 0.20 -0.55 8.40 8.18 1a1mB1 ASP 53 HA 0.08 0.05 0.60 -0.75 4.63 4.60 1a1mB1 ASP 53 HB2 0.03 -0.00 0.11 -0.04 2.71 2.81 1a1mB1 ASP 53 HB3 0.03 0.04 0.11 -0.04 2.70 2.84 1a1mB1 LEU 54 H 0.04 0.06 0.18 -0.55 8.37 8.10 1a1mB1 LEU 54 HA -0.00 0.10 0.45 -0.75 4.35 4.14 1a1mB1 LEU 54 HB2 0.01 -0.01 0.17 -0.04 1.64 1.78 1a1mB1 LEU 54 HB3 0.07 -0.04 0.11 -0.04 1.64 1.73 1a1mB1 LEU 54 HG 0.24 0.03 -0.10 -0.04 1.64 1.77 1a1mB1 LEU 54 HD13 -0.05 0.01 0.04 -0.04 0.93 0.90 1a1mB1 LEU 54 HD23 -0.14 -0.02 -0.01 -0.04 0.89 0.68 1a1mB1 SER 55 H -0.15 0.37 0.37 -0.55 8.46 8.51 1a1mB1 SER 55 HA -0.09 0.09 0.54 -0.75 4.49 4.27 1a1mB1 SER 55 HB2 -0.18 0.10 -0.18 -0.04 3.95 3.66 1a1mB1 SER 55 HB3 -0.69 -0.02 -0.00 -0.04 3.93 3.18 1a1mB1 PHE 56 H -0.66 0.24 0.20 -0.55 8.34 7.57 1a1mB1 PHE 56 HA -0.18 0.12 0.85 -0.75 4.62 4.66 1a1mB1 PHE 56 HB2 -0.30 0.04 -0.31 -0.04 3.15 2.54 1a1mB1 PHE 56 HB3 -0.83 -0.00 -0.29 -0.04 3.06 1.90 1a1mB1 PHE 56 HD2 -0.09 0.09 -0.18 -0.04 7.28 7.06 1a1mB1 PHE 56 HE2 0.09 -0.01 -0.04 -0.04 7.38 7.38 1a1mB1 PHE 56 HZ 0.21 -0.02 -0.01 -0.04 7.32 7.45 1a1mB1 SER 57 H 0.18 0.58 0.15 -0.55 8.46 8.82 1a1mB1 SER 57 HA 0.05 0.16 0.67 -0.75 4.49 4.62 1a1mB1 SER 57 HB2 0.02 -0.10 0.05 -0.04 3.95 3.87 1a1mB1 SER 57 HB3 -0.02 -0.05 0.17 -0.04 3.93 3.98 1a1mB1 LYS 58 H -0.10 0.16 0.14 -0.55 8.42 8.06 1a1mB1 LYS 58 HA -0.34 0.19 0.50 -0.75 4.32 3.91 1a1mB1 LYS 58 HB2 -0.21 0.05 0.15 -0.04 1.87 1.81 1a1mB1 LYS 58 HB3 -0.15 0.02 0.11 -0.04 1.79 1.72 1a1mB1 LYS 58 HG2 -0.10 -0.06 0.10 -0.04 1.46 1.35 1a1mB1 LYS 58 HG3 -0.12 0.03 -0.08 -0.04 1.46 1.25 1a1mB1 LYS 58 HD2 -0.10 0.02 0.03 -0.04 1.69 1.60 1a1mB1 LYS 58 HD3 -0.08 -0.00 0.02 -0.04 1.68 1.58 1a1mB1 LYS 58 HE2 -0.07 0.01 -0.01 -0.04 2.99 2.89 1a1mB1 LYS 58 HE3 -0.06 0.00 -0.00 -0.04 2.99 2.89 1a1mB1 ASP 59 H -0.13 0.00 -0.37 -0.55 8.40 7.36 1a1mB1 ASP 59 HA -0.23 0.25 0.77 -0.75 4.63 4.67 1a1mB1 ASP 59 HB2 -0.01 0.08 0.14 -0.04 2.71 2.88 1a1mB1 ASP 59 HB3 -0.06 -0.00 0.01 -0.04 2.70 2.61 1a1mB1 TRP 60 H -0.30 0.35 -0.51 -0.55 7.97 6.97 1a1mB1 TRP 60 HA -0.13 0.08 0.21 -0.75 4.62 4.03 1a1mB1 TRP 60 HB2 -0.20 0.23 0.02 -0.04 3.23 3.24 1a1mB1 TRP 60 HB3 -0.30 -0.04 0.06 -0.04 3.23 2.90 1a1mB1 TRP 60 HD1 -0.09 0.06 -0.21 -0.04 7.22 6.94 1a1mB1 TRP 60 HE1 -0.04 -0.02 -0.05 -0.04 10.20 10.05 1a1mB1 TRP 60 HE3 -0.68 -0.01 -0.01 -0.04 7.59 6.85 1a1mB1 TRP 60 HZ2 -0.01 -0.02 -0.02 -0.04 7.44 7.35 1a1mB1 TRP 60 HZ3 0.03 -0.03 -0.02 -0.04 7.13 7.08 1a1mB1 TRP 60 HH2 0.04 -0.03 -0.01 -0.04 7.19 7.15 1a1mB1 SER 61 H 0.04 -0.03 -0.61 -0.55 8.46 7.30 1a1mB1 SER 61 HA 0.10 0.22 0.36 -0.75 4.49 4.42 1a1mB1 SER 61 HB2 0.01 -0.02 -0.27 -0.04 3.95 3.63 1a1mB1 SER 61 HB3 0.06 0.10 -0.11 -0.04 3.93 3.94 1a1mB1 PHE 62 H -0.14 0.77 0.32 -0.55 8.34 8.73 1a1mB1 PHE 62 HA -0.09 0.17 0.86 -0.75 4.62 4.80 1a1mB1 PHE 62 HB2 -1.18 0.03 -0.00 -0.04 3.15 1.96 1a1mB1 PHE 62 HB3 -0.36 -0.00 0.08 -0.04 3.06 2.74 1a1mB1 PHE 62 HD2 -0.16 0.16 -0.02 -0.04 7.28 7.23 1a1mB1 PHE 62 HE2 -0.46 -0.05 -0.04 -0.04 7.38 6.80 1a1mB1 PHE 62 HZ -0.15 -0.03 -0.00 -0.04 7.32 7.09 1a1mB1 TYR 63 H -0.18 0.62 0.38 -0.55 8.29 8.55 1a1mB1 TYR 63 HA -0.02 0.29 0.92 -0.75 4.56 4.99 1a1mB1 TYR 63 HB2 -0.10 0.04 0.05 -0.04 3.06 3.01 1a1mB1 TYR 63 HB3 -0.05 -0.10 -0.11 -0.04 2.98 2.68 1a1mB1 TYR 63 HD2 0.15 -0.02 -0.30 -0.04 7.15 6.93 1a1mB1 TYR 63 HE2 0.02 0.05 -0.37 -0.04 6.85 6.50 1a1mB1 LEU 64 H 0.20 0.70 0.38 -0.55 8.37 9.11 1a1mB1 LEU 64 HA 0.17 0.12 0.72 -0.75 4.35 4.60 1a1mB1 LEU 64 HB2 0.26 -0.02 -0.00 -0.04 1.64 1.84 1a1mB1 LEU 64 HB3 -0.05 0.03 -0.05 -0.04 1.64 1.53 1a1mB1 LEU 64 HG 0.17 -0.02 -0.40 -0.04 1.64 1.36 1a1mB1 LEU 64 HD13 0.11 0.00 -0.07 -0.04 0.93 0.93 1a1mB1 LEU 64 HD23 -0.05 0.01 -0.09 -0.04 0.89 0.72 1a1mB1 LEU 65 H 0.16 0.11 0.20 -0.55 8.37 8.30 1a1mB1 LEU 65 HA 0.38 0.22 1.04 -0.75 4.35 5.24 1a1mB1 LEU 65 HB2 0.33 0.02 -0.03 -0.04 1.64 1.93 1a1mB1 LEU 65 HB3 0.21 -0.08 0.17 -0.04 1.64 1.89 1a1mB1 LEU 65 HG 0.26 0.01 -0.33 -0.04 1.64 1.54 1a1mB1 LEU 65 HD13 0.16 0.02 -0.15 -0.04 0.93 0.92 1a1mB1 LEU 65 HD23 -0.06 -0.00 -0.09 -0.04 0.89 0.69 1a1mB1 TYR 66 H 0.33 0.91 0.40 -0.55 8.29 9.37 1a1mB1 TYR 66 HA 0.08 0.37 1.16 -0.75 4.56 5.41 1a1mB1 TYR 66 HB2 0.03 0.01 0.17 -0.04 3.06 3.23 1a1mB1 TYR 66 HB3 -0.01 -0.01 -0.05 -0.04 2.98 2.87 1a1mB1 TYR 66 HD2 0.04 0.04 -0.14 -0.04 7.15 7.05 1a1mB1 TYR 66 HE2 -0.00 0.00 -0.08 -0.04 6.85 6.73 1a1mB1 TYR 67 H -0.35 0.57 0.26 -0.55 8.29 8.23 1a1mB1 TYR 67 HA -0.03 0.38 1.17 -0.75 4.56 5.33 1a1mB1 TYR 67 HB2 0.10 -0.02 -0.10 -0.04 3.06 2.99 1a1mB1 TYR 67 HB3 -0.03 -0.04 -0.19 -0.04 2.98 2.68 1a1mB1 TYR 67 HD2 0.09 -0.03 -0.30 -0.04 7.15 6.86 1a1mB1 TYR 67 HE2 -0.01 -0.01 -0.16 -0.04 6.85 6.63 1a1mB1 THR 68 H 0.05 0.62 0.33 -0.55 8.28 8.73 1a1mB1 THR 68 HA 0.05 0.12 0.94 -0.75 4.39 4.74 1a1mB1 THR 68 HB -0.04 -0.01 -0.15 -0.04 4.32 4.08 1a1mB1 THR 68 HG23 -0.16 -0.01 -0.07 -0.04 1.22 0.93 1a1mB1 GLU 69 H -0.02 0.16 0.19 -0.55 8.60 8.39 1a1mB1 GLU 69 HA -0.83 0.14 0.74 -0.75 4.29 3.58 1a1mB1 GLU 69 HB2 -0.23 -0.03 0.20 -0.04 2.09 1.98 1a1mB1 GLU 69 HB3 -0.15 -0.02 0.17 -0.04 1.99 1.95 1a1mB1 GLU 69 HG2 -0.24 -0.01 0.00 -0.04 2.34 2.05 1a1mB1 GLU 69 HG3 -0.74 0.18 0.18 -0.04 2.34 1.92 1a1mB1 PHE 70 H -0.03 0.45 0.17 -0.55 8.34 8.37 1a1mB1 PHE 70 HA -0.14 0.16 0.52 -0.75 4.62 4.41 1a1mB1 PHE 70 HB2 -0.27 -0.02 0.01 -0.04 3.15 2.84 1a1mB1 PHE 70 HB3 -0.31 0.07 -0.32 -0.04 3.06 2.47 1a1mB1 PHE 70 HD2 -0.80 -0.02 -0.35 -0.04 7.28 6.07 1a1mB1 PHE 70 HE2 -0.61 -0.00 -0.25 -0.04 7.38 6.47 1a1mB1 PHE 70 HZ -1.12 0.02 -0.14 -0.04 7.32 6.04 1a1mB1 THR 71 H -0.12 0.21 -0.11 -0.55 8.28 7.72 1a1mB1 THR 71 HA -0.42 0.19 0.49 -0.75 4.39 3.90 1a1mB1 THR 71 HB -0.06 -0.07 0.06 -0.04 4.32 4.21 1a1mB1 THR 71 HG23 -0.08 0.04 -0.29 -0.04 1.22 0.84 1a1mB1 PRO 72 HA 0.18 0.04 0.38 -0.51 4.44 4.54 1a1mB1 PRO 72 HB2 0.19 0.02 -0.16 -0.04 2.28 2.29 1a1mB1 PRO 72 HB3 0.13 0.02 -0.03 -0.04 2.02 2.11 1a1mB1 PRO 72 HG2 -0.10 0.16 -0.23 -0.04 2.03 1.81 1a1mB1 PRO 72 HG3 -0.15 -0.03 -0.10 -0.04 2.03 1.71 1a1mB1 PRO 72 HD2 -0.50 0.44 0.09 -0.04 3.68 3.68 1a1mB1 PRO 72 HD3 -1.66 0.01 -0.12 -0.04 3.65 1.84 1a1mB1 THR 73 H 0.23 0.38 0.18 -0.55 8.28 8.52 1a1mB1 THR 73 HA 0.06 0.07 0.61 -0.75 4.39 4.38 1a1mB1 THR 73 HB 0.05 -0.05 0.15 -0.04 4.32 4.43 1a1mB1 THR 73 HG23 0.06 0.06 -0.19 -0.04 1.22 1.11 1a1mB1 GLU 74 H 0.04 0.14 0.14 -0.55 8.60 8.38 1a1mB1 GLU 74 HA 0.05 0.10 0.34 -0.75 4.29 4.02 1a1mB1 GLU 74 HB2 0.03 0.02 0.13 -0.04 2.09 2.22 1a1mB1 GLU 74 HB3 0.03 -0.06 0.17 -0.04 1.99 2.09 1a1mB1 GLU 74 HG2 0.02 -0.00 -0.01 -0.04 2.34 2.30 1a1mB1 GLU 74 HG3 0.02 0.05 -0.32 -0.04 2.34 2.04 1a1mB1 LYS 75 H 0.04 -0.05 -0.07 -0.55 8.42 7.79 1a1mB1 LYS 75 HA 0.03 0.20 0.67 -0.75 4.32 4.46 1a1mB1 LYS 75 HB2 0.01 0.04 -0.06 -0.04 1.87 1.82 1a1mB1 LYS 75 HB3 0.02 0.01 0.04 -0.04 1.79 1.81 1a1mB1 LYS 75 HG2 0.02 0.01 0.04 -0.04 1.46 1.49 1a1mB1 LYS 75 HG3 0.03 -0.17 0.09 -0.04 1.46 1.36 1a1mB1 LYS 75 HD2 0.00 0.02 -0.10 -0.04 1.69 1.57 1a1mB1 LYS 75 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 1a1mB1 LYS 75 HE2 0.01 0.01 0.00 -0.04 2.99 2.98 1a1mB1 LYS 75 HE3 0.02 -0.04 0.00 -0.04 2.99 2.93 1a1mB1 ASP 76 H 0.05 -0.07 -0.08 -0.55 8.40 7.76 1a1mB1 ASP 76 HA -0.05 -0.00 0.37 -0.75 4.63 4.19 1a1mB1 ASP 76 HB2 0.14 -0.06 0.02 -0.04 2.71 2.76 1a1mB1 ASP 76 HB3 -0.24 0.07 -0.08 -0.04 2.70 2.42 1a1mB1 GLU 77 H -0.14 0.07 0.23 -0.55 8.60 8.22 1a1mB1 GLU 77 HA 0.14 0.25 0.91 -0.75 4.29 4.83 1a1mB1 GLU 77 HB2 -0.03 -0.12 0.16 -0.04 2.09 2.06 1a1mB1 GLU 77 HB3 0.04 0.02 0.05 -0.04 1.99 2.06 1a1mB1 GLU 77 HG2 0.05 0.10 0.03 -0.04 2.34 2.48 1a1mB1 GLU 77 HG3 0.01 0.08 -0.01 -0.04 2.34 2.38 1a1mB1 TYR 78 H 0.36 0.32 0.28 -0.55 8.29 8.70 1a1mB1 TYR 78 HA 0.08 0.46 1.00 -0.75 4.56 5.35 1a1mB1 TYR 78 HB2 0.30 -0.04 0.05 -0.04 3.06 3.34 1a1mB1 TYR 78 HB3 -0.05 0.03 0.11 -0.04 2.98 3.03 1a1mB1 TYR 78 HD2 0.23 0.05 -0.19 -0.04 7.15 7.19 1a1mB1 TYR 78 HE2 0.19 -0.02 -0.14 -0.04 6.85 6.84 1a1mB1 ALA 79 H 0.16 0.56 0.43 -0.55 8.40 9.00 1a1mB1 ALA 79 HA 0.16 0.13 0.70 -0.75 4.34 4.58 1a1mB1 ALA 79 HB3 0.08 -0.00 -0.09 -0.04 1.41 1.35 1a1mB1 CYS 80 H 0.06 0.64 0.35 -0.55 8.50 9.00 1a1mB1 CYS 80 HA -0.01 0.30 1.06 -0.75 4.58 5.17 1a1mB1 CYS 80 HB2 0.02 -0.01 -0.04 -0.04 2.97 2.90 1a1mB1 CYS 80 HB3 0.04 -0.05 0.07 -0.04 2.97 2.99 1a1mB1 ARG 81 H -0.05 0.82 0.33 -0.55 8.46 9.01 1a1mB1 ARG 81 HA -0.02 0.32 1.03 -0.75 4.34 4.91 1a1mB1 ARG 81 HB2 -0.02 -0.05 -0.15 -0.04 1.90 1.64 1a1mB1 ARG 81 HB3 -0.04 -0.07 0.04 -0.04 1.80 1.69 1a1mB1 ARG 81 HG2 -0.04 -0.01 -0.32 -0.04 1.67 1.26 1a1mB1 ARG 81 HG3 -0.02 0.07 -0.26 -0.04 1.67 1.42 1a1mB1 ARG 81 HD2 -0.02 0.02 -0.15 -0.04 3.22 3.03 1a1mB1 ARG 81 HD3 -0.01 -0.01 -0.15 -0.04 3.22 3.00 1a1mB1 VAL 82 H -0.04 0.83 0.32 -0.55 8.24 8.80 1a1mB1 VAL 82 HA -0.12 0.34 1.23 -0.75 4.13 4.82 1a1mB1 VAL 82 HB -0.05 -0.02 0.06 -0.04 2.12 2.07 1a1mB1 VAL 82 HG13 -0.15 -0.01 -0.21 -0.04 0.97 0.57 1a1mB1 VAL 82 HG23 -0.07 -0.01 -0.26 -0.04 0.95 0.58 1a1mB1 ASN 83 H -0.10 0.86 0.40 -0.55 8.53 9.15 1a1mB1 ASN 83 HA -0.02 0.14 0.89 -0.75 4.76 5.01 1a1mB1 ASN 83 HB2 -0.05 -0.01 -0.07 -0.04 2.88 2.71 1a1mB1 ASN 83 HB3 -0.05 -0.05 0.05 -0.04 2.79 2.70 1a1mB1 ASN 83 HD21 -0.03 0.06 -0.08 -0.04 7.03 6.93 1a1mB1 ASN 83 HD22 -0.04 -0.04 -0.08 -0.04 7.74 7.55 1a1mB1 HIS 84 H 0.03 0.36 0.15 -0.55 8.41 8.40 1a1mB1 HIS 84 HA -0.09 0.19 0.64 -0.75 4.63 4.61 1a1mB1 HIS 84 HB2 -0.17 0.05 -0.19 -0.04 3.26 2.91 1a1mB1 HIS 84 HB3 -0.06 -0.06 -0.03 -0.04 3.20 3.01 1a1mB1 HIS 84 HD2 -0.17 0.28 0.10 -0.04 6.97 7.14 1a1mB1 HIS 84 HE1 0.14 0.25 -0.16 -0.04 7.75 7.94 1a1mB1 VAL 85 H -0.63 0.26 0.08 -0.55 8.24 7.40 1a1mB1 VAL 85 HA -0.13 0.08 0.27 -0.75 4.13 3.60 1a1mB1 VAL 85 HB -0.26 -0.01 0.11 -0.04 2.12 1.92 1a1mB1 VAL 85 HG13 -0.31 0.02 -0.06 -0.04 0.97 0.58 1a1mB1 VAL 85 HG23 -0.08 0.01 -0.01 -0.04 0.95 0.83 1a1mB1 THR 86 H 0.03 0.06 -0.41 -0.55 8.28 7.41 1a1mB1 THR 86 HA 0.05 0.08 0.27 -0.75 4.39 4.04 1a1mB1 THR 86 HB 0.12 -0.00 -0.00 -0.04 4.32 4.39 1a1mB1 THR 86 HG23 0.22 -0.01 -0.29 -0.04 1.22 1.09 1a1mB1 LEU 87 H 0.04 0.61 -0.36 -0.55 8.37 8.11 1a1mB1 LEU 87 HA 0.03 0.06 0.84 -0.75 4.35 4.54 1a1mB1 LEU 87 HB2 0.02 -0.05 0.14 -0.04 1.64 1.72 1a1mB1 LEU 87 HB3 0.01 0.16 -0.07 -0.04 1.64 1.69 1a1mB1 LEU 87 HG 0.08 -0.11 -0.17 -0.04 1.64 1.40 1a1mB1 LEU 87 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.85 1a1mB1 LEU 87 HD23 0.03 0.03 -0.00 -0.04 0.89 0.91 1a1mB1 SER 88 H 0.02 0.16 0.20 -0.55 8.46 8.29 1a1mB1 SER 88 HA 0.00 0.05 0.29 -0.75 4.49 4.08 1a1mB1 SER 88 HB2 0.00 0.00 -0.02 -0.04 3.95 3.90 1a1mB1 SER 88 HB3 0.01 -0.00 0.13 -0.04 3.93 4.02 1a1mB1 GLN 89 H 0.00 0.18 -0.34 -0.55 8.47 7.78 1a1mB1 GLN 89 HA -0.01 0.12 0.50 -0.75 4.36 4.23 1a1mB1 GLN 89 HB2 -0.00 0.04 -0.01 -0.04 2.15 2.14 1a1mB1 GLN 89 HB3 -0.00 0.09 -0.07 -0.04 2.02 2.00 1a1mB1 GLN 89 HG2 0.00 -0.10 -0.26 -0.04 2.40 2.00 1a1mB1 GLN 89 HG3 0.00 -0.00 -0.16 -0.04 2.39 2.19 1a1mB1 GLN 89 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 1a1mB1 GLN 89 HE22 0.00 -0.04 -0.06 -0.04 7.69 7.56 1a1mB1 PRO 90 HA -0.02 0.16 0.50 -0.51 4.44 4.58 1a1mB1 PRO 90 HB2 -0.01 -0.02 -0.00 -0.04 2.28 2.20 1a1mB1 PRO 90 HB3 -0.03 0.02 -0.15 -0.04 2.02 1.83 1a1mB1 PRO 90 HG2 -0.02 0.02 0.00 -0.04 2.03 1.99 1a1mB1 PRO 90 HG3 -0.02 0.02 0.01 -0.04 2.03 2.00 1a1mB1 PRO 90 HD2 -0.01 0.09 0.14 -0.04 3.68 3.85 1a1mB1 PRO 90 HD3 -0.01 0.15 0.17 -0.04 3.65 3.92 1a1mB1 LYS 91 H -0.01 0.52 0.39 -0.55 8.42 8.76 1a1mB1 LYS 91 HA 0.00 0.08 0.69 -0.75 4.32 4.34 1a1mB1 LYS 91 HB2 0.00 0.03 0.16 -0.04 1.87 2.02 1a1mB1 LYS 91 HB3 -0.00 -0.05 0.14 -0.04 1.79 1.83 1a1mB1 LYS 91 HG2 0.02 0.02 -0.11 -0.04 1.46 1.35 1a1mB1 LYS 91 HG3 0.01 -0.00 0.07 -0.04 1.46 1.50 1a1mB1 LYS 91 HD2 0.01 0.01 -0.03 -0.04 1.69 1.64 1a1mB1 LYS 91 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.63 1a1mB1 LYS 91 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 1a1mB1 LYS 91 HE3 0.02 -0.00 0.02 -0.04 2.99 2.98 1a1mB1 ILE 92 H 0.01 0.21 0.21 -0.55 8.25 8.14 1a1mB1 ILE 92 HA 0.01 0.33 1.17 -0.75 4.18 4.94 1a1mB1 ILE 92 HB 0.01 -0.01 0.09 -0.04 1.89 1.95 1a1mB1 ILE 92 HG12 0.00 -0.01 -0.13 -0.04 1.49 1.30 1a1mB1 ILE 92 HG13 -0.00 0.04 -0.35 -0.04 1.21 0.85 1a1mB1 ILE 92 HG23 0.03 -0.03 -0.29 -0.04 0.93 0.59 1a1mB1 ILE 92 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.73 1a1mB1 VAL 93 H 0.04 0.73 0.30 -0.55 8.24 8.76 1a1mB1 VAL 93 HA 0.05 0.15 0.94 -0.75 4.13 4.51 1a1mB1 VAL 93 HB 0.07 -0.06 0.08 -0.04 2.12 2.18 1a1mB1 VAL 93 HG13 0.10 0.02 -0.10 -0.04 0.97 0.95 1a1mB1 VAL 93 HG23 0.05 0.01 -0.19 -0.04 0.95 0.78 1a1mB1 LYS 94 H 0.07 0.17 0.13 -0.55 8.42 8.23 1a1mB1 LYS 94 HA 0.13 0.07 0.79 -0.75 4.32 4.56 1a1mB1 LYS 94 HB2 0.05 -0.04 0.16 -0.04 1.87 2.01 1a1mB1 LYS 94 HB3 0.07 0.12 -0.04 -0.04 1.79 1.90 1a1mB1 LYS 94 HG2 0.07 0.02 0.05 -0.04 1.46 1.56 1a1mB1 LYS 94 HG3 0.05 -0.04 -0.01 -0.04 1.46 1.43 1a1mB1 LYS 94 HD2 0.03 -0.01 0.02 -0.04 1.69 1.69 1a1mB1 LYS 94 HD3 0.03 0.03 0.02 -0.04 1.68 1.72 1a1mB1 LYS 94 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.95 1a1mB1 LYS 94 HE3 0.03 -0.01 -0.02 -0.04 2.99 2.95 1a1mB1 TRP 95 H 0.33 0.59 0.29 -0.55 7.97 8.64 1a1mB1 TRP 95 HA 0.07 0.07 0.40 -0.75 4.62 4.41 1a1mB1 TRP 95 HB2 0.05 -0.04 -0.09 -0.04 3.23 3.10 1a1mB1 TRP 95 HB3 0.13 -0.04 0.09 -0.04 3.23 3.37 1a1mB1 TRP 95 HD1 0.08 0.18 -0.30 -0.04 7.22 7.14 1a1mB1 TRP 95 HE1 0.12 0.02 0.01 -0.04 10.20 10.31 1a1mB1 TRP 95 HE3 0.31 -0.03 -0.09 -0.04 7.59 7.73 1a1mB1 TRP 95 HZ2 0.18 0.02 -0.01 -0.04 7.44 7.59 1a1mB1 TRP 95 HZ3 0.32 -0.00 -0.08 -0.04 7.13 7.32 1a1mB1 TRP 95 HH2 0.18 -0.04 -0.08 -0.04 7.19 7.21 1a1mB1 ASP 96 H -0.08 0.31 0.23 -0.55 8.40 8.32 1a1mB1 ASP 96 HA -0.36 0.14 0.86 -0.75 4.63 4.52 1a1mB1 ASP 96 HB2 -0.06 0.12 -0.02 -0.04 2.71 2.70 1a1mB1 ASP 96 HB3 -0.07 -0.02 0.09 -0.04 2.70 2.66 1a1mB1 ARG 97 H -0.53 0.18 0.14 -0.55 8.46 7.69 1a1mB1 ARG 97 HA -0.61 0.10 0.51 -0.75 4.34 3.58 1a1mB1 ARG 97 HB2 -0.22 -0.01 0.11 -0.04 1.90 1.73 1a1mB1 ARG 97 HB3 -0.16 0.03 0.09 -0.04 1.80 1.71 1a1mB1 ARG 97 HG2 -0.78 -0.01 0.00 -0.04 1.67 0.85 1a1mB1 ARG 97 HG3 -0.62 0.00 0.07 -0.04 1.67 1.09 1a1mB1 ARG 97 HD2 -0.14 0.07 0.02 -0.04 3.22 3.13 1a1mB1 ARG 97 HD3 -0.13 -0.01 0.03 -0.04 3.22 3.07 1a1mB1 ASP 98 H -0.14 0.03 -0.16 -0.55 8.40 7.58 1a1mB1 ASP 98 HA -0.01 0.20 0.67 -0.75 4.63 4.74 1a1mB1 ASP 98 HB2 -0.04 -0.00 0.04 -0.04 2.71 2.67 1a1mB1 ASP 98 HB3 -0.01 0.03 0.18 -0.04 2.70 2.85 1a1mB1 MET 99 H 0.01 0.39 -0.55 -0.55 8.47 7.78 1a1mB1 MET 99 HA 0.03 0.21 0.55 -0.75 4.52 4.57 1a1mB1 MET 99 HB2 0.06 0.04 0.07 -0.04 2.15 2.28 1a1mB1 MET 99 HB3 0.05 0.02 0.08 -0.04 2.03 2.14 1a1mB1 MET 99 HG2 -0.00 0.22 -0.77 -0.04 2.63 2.03 1a1mB1 MET 99 HG3 -0.02 -0.09 -0.20 -0.04 2.56 2.22 1a1mB1 MET 99 HE3 0.03 0.00 0.03 -0.04 2.10 2.12