============================================================================= 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 3.583 -1.871 33.146 -99.200 -91.000 HIS 13 0.900 -1.761 8.535 31.363 -99.200 -91.000 PHE 22 1.000 5.407 7.878 27.508 -99.200 -91.000 TYR 26 0.840 9.194 -3.687 37.110 -99.200 -91.000 PHE 30 1.000 17.139 -8.414 35.257 -99.200 -91.000 HIS 31 0.900 22.491 -11.228 40.814 -99.200 -91.000 HIS 51 0.900 18.599 2.190 29.287 -99.200 -91.000 PHE 56 1.000 20.423 -2.916 44.856 -99.200 -91.000 TRP 60 1.040 20.781 -8.342 48.518 -99.200 -91.000 TRP6 60 1.020 21.816 -6.224 48.498 -99.200 -91.000 PHE 62 1.000 21.200 -6.708 39.687 -99.200 -91.000 TYR 63 0.840 13.818 -1.997 40.650 -99.200 -91.000 TYR 66 0.840 15.321 -1.213 27.536 -99.200 -91.000 TYR 67 0.840 11.422 5.364 29.247 -99.200 -91.000 PHE 70 1.000 0.895 2.466 23.024 -99.200 -91.000 TYR 78 0.840 2.717 -1.618 19.662 -99.200 -91.000 HIS 84 0.900 19.517 -13.578 33.523 -99.200 -91.000 TRP 95 1.040 0.068 -4.407 26.348 -99.200 -91.000 TRP6 95 1.020 -0.665 -2.838 24.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m1bB1 ILE 1 HA -0.01 -0.09 0.14 -0.75 4.18 3.47 3m1bB1 ILE 1 HB 0.00 0.03 0.08 -0.04 1.89 1.96 3m1bB1 ILE 1 HG12 -0.03 -0.04 0.00 -0.04 1.49 1.38 3m1bB1 ILE 1 HG13 -0.08 -0.03 0.00 -0.04 1.21 1.06 3m1bB1 ILE 1 HG23 -0.02 -0.02 0.04 -0.04 0.93 0.90 3m1bB1 ILE 1 HD13 -0.02 0.01 -0.16 -0.04 0.88 0.67 3m1bB1 GLN 2 H 0.05 0.02 0.08 -0.55 8.47 8.07 3m1bB1 GLN 2 HA 0.21 0.17 0.52 -0.75 4.36 4.51 3m1bB1 GLN 2 HB2 0.06 -0.07 0.14 -0.04 2.15 2.24 3m1bB1 GLN 2 HB3 0.10 0.00 -0.05 -0.04 2.02 2.04 3m1bB1 GLN 2 HG2 0.13 0.16 0.19 -0.04 2.40 2.85 3m1bB1 GLN 2 HG3 0.07 -0.06 0.03 -0.04 2.39 2.39 3m1bB1 GLN 2 HE21 0.01 0.02 -0.05 -0.04 6.97 6.91 3m1bB1 GLN 2 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.66 3m1bB1 ARG 3 H 0.31 0.73 0.49 -0.55 8.46 9.44 3m1bB1 ARG 3 HA 0.12 0.10 0.62 -0.75 4.34 4.43 3m1bB1 ARG 3 HB2 0.18 -0.07 -0.03 -0.04 1.90 1.94 3m1bB1 ARG 3 HB3 0.11 0.17 0.18 -0.04 1.80 2.21 3m1bB1 ARG 3 HG2 0.06 0.04 0.10 -0.04 1.67 1.83 3m1bB1 ARG 3 HG3 0.06 0.08 -0.37 -0.04 1.67 1.40 3m1bB1 ARG 3 HD2 0.04 -0.01 -0.06 -0.04 3.22 3.16 3m1bB1 ARG 3 HD3 0.05 -0.01 0.06 -0.04 3.22 3.28 3m1bB1 THR 4 H 0.11 0.19 0.17 -0.55 8.28 8.20 3m1bB1 THR 4 HA 0.18 0.13 0.83 -0.75 4.39 4.78 3m1bB1 THR 4 HB 0.11 0.01 -0.04 -0.04 4.32 4.36 3m1bB1 THR 4 HG23 0.07 -0.00 -0.01 -0.04 1.22 1.23 3m1bB1 PRO 5 HA 0.19 0.10 0.35 -0.51 4.44 4.57 3m1bB1 PRO 5 HB2 -0.01 0.03 -0.19 -0.04 2.28 2.07 3m1bB1 PRO 5 HB3 0.00 0.02 -0.14 -0.04 2.02 1.86 3m1bB1 PRO 5 HG2 -0.04 0.02 -0.01 -0.04 2.03 1.96 3m1bB1 PRO 5 HG3 -0.21 0.01 -0.04 -0.04 2.03 1.74 3m1bB1 PRO 5 HD2 0.07 0.11 0.08 -0.04 3.68 3.90 3m1bB1 PRO 5 HD3 0.09 0.10 0.18 -0.04 3.65 3.98 3m1bB1 LYS 6 H 0.08 0.38 0.13 -0.55 8.42 8.46 3m1bB1 LYS 6 HA 0.05 0.05 0.69 -0.75 4.32 4.36 3m1bB1 LYS 6 HB2 0.04 -0.01 0.16 -0.04 1.87 2.03 3m1bB1 LYS 6 HB3 0.03 0.14 0.20 -0.04 1.79 2.12 3m1bB1 LYS 6 HG2 0.06 0.05 -0.02 -0.04 1.46 1.51 3m1bB1 LYS 6 HG3 0.05 -0.03 0.08 -0.04 1.46 1.51 3m1bB1 LYS 6 HD2 0.05 -0.02 0.02 -0.04 1.69 1.69 3m1bB1 LYS 6 HD3 0.06 0.01 -0.05 -0.04 1.68 1.66 3m1bB1 LYS 6 HE2 0.08 0.05 -0.04 -0.04 2.99 3.03 3m1bB1 LYS 6 HE3 0.05 -0.02 0.01 -0.04 2.99 3.00 3m1bB1 ILE 7 H 0.05 0.19 0.19 -0.55 8.25 8.13 3m1bB1 ILE 7 HA 0.04 0.13 0.79 -0.75 4.18 4.39 3m1bB1 ILE 7 HB 0.05 -0.01 -0.02 -0.04 1.89 1.87 3m1bB1 ILE 7 HG12 -0.00 -0.03 -0.18 -0.04 1.49 1.25 3m1bB1 ILE 7 HG13 0.02 -0.00 -0.58 -0.04 1.21 0.61 3m1bB1 ILE 7 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 3m1bB1 ILE 7 HD13 0.02 -0.00 -0.02 -0.04 0.88 0.85 3m1bB1 GLN 8 H 0.11 0.14 0.02 -0.55 8.47 8.19 3m1bB1 GLN 8 HA 0.17 0.14 0.69 -0.75 4.36 4.60 3m1bB1 GLN 8 HB2 0.35 0.07 -0.01 -0.04 2.15 2.52 3m1bB1 GLN 8 HB3 0.42 0.02 -0.07 -0.04 2.02 2.35 3m1bB1 GLN 8 HG2 0.17 0.01 0.06 -0.04 2.40 2.61 3m1bB1 GLN 8 HG3 0.15 0.10 -0.37 -0.04 2.39 2.22 3m1bB1 GLN 8 HE21 0.31 -0.03 -0.07 -0.04 6.97 7.13 3m1bB1 GLN 8 HE22 0.29 0.11 -0.11 -0.04 7.69 7.93 3m1bB1 VAL 9 H 0.23 0.27 0.16 -0.55 8.24 8.36 3m1bB1 VAL 9 HA -0.22 0.39 1.10 -0.75 4.13 4.64 3m1bB1 VAL 9 HB 0.27 -0.06 0.00 -0.04 2.12 2.29 3m1bB1 VAL 9 HG13 -0.30 0.00 -0.10 -0.04 0.97 0.53 3m1bB1 VAL 9 HG23 0.07 0.01 -0.30 -0.04 0.95 0.69 3m1bB1 TYR 10 H -0.66 0.57 0.31 -0.55 8.29 7.96 3m1bB1 TYR 10 HA 0.09 0.03 0.64 -0.75 4.56 4.57 3m1bB1 TYR 10 HB2 0.04 0.14 -0.06 -0.04 3.06 3.14 3m1bB1 TYR 10 HB3 0.11 0.12 -0.04 -0.04 2.98 3.13 3m1bB1 TYR 10 HD2 0.00 0.02 -0.45 -0.04 7.15 6.68 3m1bB1 TYR 10 HE2 0.00 -0.01 -0.19 -0.04 6.85 6.62 3m1bB1 SER 11 H 0.16 0.08 0.16 -0.55 8.46 8.32 3m1bB1 SER 11 HA -0.24 0.08 0.98 -0.75 4.49 4.55 3m1bB1 SER 11 HB2 0.27 0.18 0.19 -0.04 3.95 4.54 3m1bB1 SER 11 HB3 -0.10 -0.11 0.15 -0.04 3.93 3.83 3m1bB1 ARG 12 H 0.10 0.09 -0.06 -0.55 8.46 8.04 3m1bB1 ARG 12 HA 0.05 0.05 0.25 -0.75 4.34 3.93 3m1bB1 ARG 12 HB2 -0.04 -0.01 0.01 -0.04 1.90 1.82 3m1bB1 ARG 12 HB3 0.04 -0.11 0.13 -0.04 1.80 1.81 3m1bB1 ARG 12 HG2 -0.42 0.06 -0.35 -0.04 1.67 0.92 3m1bB1 ARG 12 HG3 -0.20 -0.00 -0.06 -0.04 1.67 1.36 3m1bB1 ARG 12 HD2 -0.21 -0.04 -0.05 -0.04 3.22 2.89 3m1bB1 ARG 12 HD3 -0.50 0.01 -0.09 -0.04 3.22 2.61 3m1bB1 HIS 13 H 0.18 -0.03 0.08 -0.55 8.41 8.09 3m1bB1 HIS 13 HA 0.07 0.15 0.73 -0.75 4.63 4.82 3m1bB1 HIS 13 HB2 0.12 -0.04 0.11 -0.04 3.26 3.41 3m1bB1 HIS 13 HB3 0.08 0.07 0.10 -0.04 3.20 3.40 3m1bB1 HIS 13 HD2 0.11 -0.06 0.01 -0.04 6.97 6.99 3m1bB1 HIS 13 HE1 0.00 -0.00 -0.02 -0.04 7.75 7.68 3m1bB1 PRO 14 HA 0.19 0.03 0.27 -0.51 4.44 4.41 3m1bB1 PRO 14 HB2 0.11 0.06 -0.10 -0.04 2.28 2.31 3m1bB1 PRO 14 HB3 0.11 -0.01 0.11 -0.04 2.02 2.18 3m1bB1 PRO 14 HG2 0.09 0.04 0.05 -0.04 2.03 2.17 3m1bB1 PRO 14 HG3 0.10 0.06 0.08 -0.04 2.03 2.23 3m1bB1 PRO 14 HD2 0.18 0.09 0.13 -0.04 3.68 4.04 3m1bB1 PRO 14 HD3 0.17 0.14 0.23 -0.04 3.65 4.16 3m1bB1 ALA 15 H 0.19 0.04 0.14 -0.55 8.40 8.23 3m1bB1 ALA 15 HA 0.30 0.12 0.55 -0.75 4.34 4.56 3m1bB1 ALA 15 HB3 0.23 -0.02 0.08 -0.04 1.41 1.67 3m1bB1 GLU 16 H 0.09 0.31 0.19 -0.55 8.60 8.64 3m1bB1 GLU 16 HA 0.05 0.10 0.77 -0.75 4.29 4.45 3m1bB1 GLU 16 HB2 0.03 0.09 0.04 -0.04 2.09 2.21 3m1bB1 GLU 16 HB3 0.01 -0.00 -0.06 -0.04 1.99 1.90 3m1bB1 GLU 16 HG2 0.04 0.08 -0.03 -0.04 2.34 2.39 3m1bB1 GLU 16 HG3 0.06 0.02 -0.30 -0.04 2.34 2.08 3m1bB1 ASN 17 H 0.02 0.14 0.06 -0.55 8.53 8.21 3m1bB1 ASN 17 HA 0.02 0.05 0.26 -0.75 4.76 4.33 3m1bB1 ASN 17 HB2 0.02 -0.01 0.15 -0.04 2.88 3.00 3m1bB1 ASN 17 HB3 0.01 0.04 0.04 -0.04 2.79 2.84 3m1bB1 ASN 17 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 3m1bB1 ASN 17 HD22 0.03 0.04 -0.00 -0.04 7.74 7.76 3m1bB1 GLY 18 H -0.03 0.48 0.30 -0.55 8.43 8.63 3m1bB1 GLY 18 HA2 -0.04 0.04 0.31 -0.51 4.01 3.81 3m1bB1 GLY 18 HA3 -0.02 0.01 0.36 -0.51 4.01 3.86 3m1bB1 LYS 19 H -0.05 0.25 -0.64 -0.55 8.42 7.42 3m1bB1 LYS 19 HA -0.05 0.06 0.84 -0.75 4.32 4.41 3m1bB1 LYS 19 HB2 -0.02 -0.02 -0.02 -0.04 1.87 1.77 3m1bB1 LYS 19 HB3 -0.03 -0.02 -0.04 -0.04 1.79 1.66 3m1bB1 LYS 19 HG2 -0.04 0.23 -0.26 -0.04 1.46 1.36 3m1bB1 LYS 19 HG3 -0.03 -0.06 0.02 -0.04 1.46 1.34 3m1bB1 LYS 19 HD2 -0.02 -0.04 -0.02 -0.04 1.69 1.57 3m1bB1 LYS 19 HD3 -0.01 -0.05 -0.05 -0.04 1.68 1.53 3m1bB1 LYS 19 HE2 -0.03 -0.06 -0.03 -0.04 2.99 2.84 3m1bB1 LYS 19 HE3 -0.02 0.03 -0.04 -0.04 2.99 2.92 3m1bB1 SER 20 H -0.06 0.08 0.13 -0.55 8.46 8.06 3m1bB1 SER 20 HA -0.18 0.07 0.42 -0.75 4.49 4.05 3m1bB1 SER 20 HB2 -0.06 -0.02 0.07 -0.04 3.95 3.90 3m1bB1 SER 20 HB3 -0.04 -0.04 0.09 -0.04 3.93 3.90 3m1bB1 ASN 21 H -0.16 0.51 0.28 -0.55 8.53 8.61 3m1bB1 ASN 21 HA 0.15 0.08 0.70 -0.75 4.76 4.93 3m1bB1 ASN 21 HB2 -0.05 0.19 -0.18 -0.04 2.88 2.80 3m1bB1 ASN 21 HB3 0.17 0.00 0.20 -0.04 2.79 3.12 3m1bB1 ASN 21 HD21 0.25 -0.15 -0.07 -0.04 7.03 7.02 3m1bB1 ASN 21 HD22 0.09 0.07 -0.02 -0.04 7.74 7.85 3m1bB1 PHE 22 H 0.46 0.28 0.32 -0.55 8.34 8.84 3m1bB1 PHE 22 HA 0.19 0.15 0.94 -0.75 4.62 5.14 3m1bB1 PHE 22 HB2 0.12 -0.09 0.05 -0.04 3.15 3.19 3m1bB1 PHE 22 HB3 0.01 0.01 0.04 -0.04 3.06 3.08 3m1bB1 PHE 22 HD2 0.09 -0.01 -0.14 -0.04 7.28 7.19 3m1bB1 PHE 22 HE2 0.16 -0.01 -0.08 -0.04 7.38 7.41 3m1bB1 PHE 22 HZ 0.09 -0.00 -0.03 -0.04 7.32 7.34 3m1bB1 LEU 23 H -0.01 0.57 0.40 -0.55 8.37 8.79 3m1bB1 LEU 23 HA -0.55 0.13 0.89 -0.75 4.35 4.07 3m1bB1 LEU 23 HB2 -1.62 -0.02 -0.17 -0.04 1.64 -0.21 3m1bB1 LEU 23 HB3 -0.64 -0.02 0.02 -0.04 1.64 0.95 3m1bB1 LEU 23 HG -0.94 0.04 -0.12 -0.04 1.64 0.58 3m1bB1 LEU 23 HD13 -2.30 -0.00 -0.13 -0.04 0.93 -1.55 3m1bB1 LEU 23 HD23 -0.81 -0.01 -0.19 -0.04 0.89 -0.16 3m1bB1 ASN 24 H -0.54 0.73 0.36 -0.55 8.53 8.53 3m1bB1 ASN 24 HA -0.13 0.26 1.17 -0.75 4.76 5.30 3m1bB1 ASN 24 HB2 -0.99 0.02 0.03 -0.04 2.88 1.90 3m1bB1 ASN 24 HB3 -0.28 0.03 -0.03 -0.04 2.79 2.47 3m1bB1 ASN 24 HD21 -0.01 -0.04 -0.13 -0.04 7.03 6.80 3m1bB1 ASN 24 HD22 0.30 0.04 -0.15 -0.04 7.74 7.89 3m1bB1 CYS 25 H -0.03 0.77 0.40 -0.55 8.50 9.09 3m1bB1 CYS 25 HA -0.14 0.34 1.02 -0.75 4.58 5.04 3m1bB1 CYS 25 HB2 -0.07 -0.04 -0.03 -0.04 2.97 2.78 3m1bB1 CYS 25 HB3 0.05 -0.04 0.13 -0.04 2.97 3.07 3m1bB1 TYR 26 H 0.13 0.52 0.19 -0.55 8.29 8.58 3m1bB1 TYR 26 HA 0.14 0.50 1.11 -0.75 4.56 5.56 3m1bB1 TYR 26 HB2 0.17 -0.04 -0.17 -0.04 3.06 2.98 3m1bB1 TYR 26 HB3 0.24 -0.03 0.08 -0.04 2.98 3.23 3m1bB1 TYR 26 HD2 0.15 0.06 -0.14 -0.04 7.15 7.18 3m1bB1 TYR 26 HE2 0.04 -0.02 -0.14 -0.04 6.85 6.70 3m1bB1 VAL 27 H 0.11 0.18 0.03 -0.55 8.24 8.01 3m1bB1 VAL 27 HA 0.01 0.34 0.81 -0.75 4.13 4.53 3m1bB1 VAL 27 HB 0.00 -0.02 -0.00 -0.04 2.12 2.06 3m1bB1 VAL 27 HG13 -0.03 -0.02 -0.26 -0.04 0.97 0.61 3m1bB1 VAL 27 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.78 3m1bB1 SER 28 H 0.04 0.72 0.31 -0.55 8.46 8.98 3m1bB1 SER 28 HA 0.04 0.14 1.02 -0.75 4.49 4.94 3m1bB1 SER 28 HB2 -0.19 -0.01 -0.11 -0.04 3.95 3.60 3m1bB1 SER 28 HB3 -0.59 -0.11 -0.13 -0.04 3.93 3.06 3m1bB1 GLY 29 H -0.20 0.81 0.31 -0.55 8.43 8.80 3m1bB1 GLY 29 HA2 -0.03 -0.04 0.24 -0.51 4.01 3.68 3m1bB1 GLY 29 HA3 0.03 0.13 0.94 -0.51 4.01 4.60 3m1bB1 PHE 30 H -0.34 0.09 0.05 -0.55 8.34 7.59 3m1bB1 PHE 30 HA -0.03 0.12 0.03 -0.75 4.62 3.99 3m1bB1 PHE 30 HB2 -0.71 0.06 -0.13 -0.04 3.15 2.34 3m1bB1 PHE 30 HB3 -0.26 -0.10 -0.25 -0.04 3.06 2.41 3m1bB1 PHE 30 HD2 -0.08 0.07 -0.24 -0.04 7.28 7.00 3m1bB1 PHE 30 HE2 -0.05 0.18 -0.20 -0.04 7.38 7.27 3m1bB1 PHE 30 HZ 0.02 0.00 -0.23 -0.04 7.32 7.07 3m1bB1 HIS 31 H 0.29 0.36 0.16 -0.55 8.41 8.68 3m1bB1 HIS 31 HA 0.40 0.32 0.56 -0.75 4.63 5.16 3m1bB1 HIS 31 HB2 0.06 -0.03 -0.12 -0.04 3.26 3.13 3m1bB1 HIS 31 HB3 0.13 0.16 0.15 -0.04 3.20 3.60 3m1bB1 HIS 31 HD2 -0.38 -0.00 -0.09 -0.04 6.97 6.46 3m1bB1 HIS 31 HE1 0.12 -0.08 -0.01 -0.04 7.75 7.74 3m1bB1 PRO 32 HA -0.37 0.17 0.30 -0.51 4.44 4.03 3m1bB1 PRO 32 HB2 0.06 -0.33 0.27 -0.04 2.28 2.24 3m1bB1 PRO 32 HB3 0.16 0.12 0.14 -0.04 2.02 2.39 3m1bB1 PRO 32 HG2 0.16 -0.05 0.08 -0.04 2.03 2.19 3m1bB1 PRO 32 HG3 0.08 0.07 0.13 -0.04 2.03 2.26 3m1bB1 PRO 32 HD2 0.17 0.06 0.35 -0.04 3.68 4.22 3m1bB1 PRO 32 HD3 0.20 0.12 0.25 -0.04 3.65 4.19 3m1bB1 SER 33 H -0.00 0.05 0.15 -0.55 8.46 8.11 3m1bB1 SER 33 HA 0.01 0.27 0.79 -0.75 4.49 4.80 3m1bB1 SER 33 HB2 -0.64 0.03 0.05 -0.04 3.95 3.35 3m1bB1 SER 33 HB3 -0.64 -0.01 -0.04 -0.04 3.93 3.20 3m1bB1 ASP 34 H 0.07 -0.05 0.07 -0.55 8.40 7.93 3m1bB1 ASP 34 HA -0.01 0.12 0.67 -0.75 4.63 4.65 3m1bB1 ASP 34 HB2 0.01 -0.08 0.15 -0.04 2.71 2.75 3m1bB1 ASP 34 HB3 0.00 0.03 -0.04 -0.04 2.70 2.65 3m1bB1 ILE 35 H -0.05 0.34 0.26 -0.55 8.25 8.25 3m1bB1 ILE 35 HA -0.06 0.30 0.45 -0.75 4.18 4.12 3m1bB1 ILE 35 HB -0.36 0.05 -0.42 -0.04 1.89 1.11 3m1bB1 ILE 35 HG12 -0.22 -0.14 -0.26 -0.04 1.49 0.82 3m1bB1 ILE 35 HG13 -0.07 0.11 0.07 -0.04 1.21 1.28 3m1bB1 ILE 35 HG23 -0.24 -0.03 -0.30 -0.04 0.93 0.32 3m1bB1 ILE 35 HD13 -1.04 -0.01 -0.20 -0.04 0.88 -0.41 3m1bB1 GLU 36 H -0.10 0.20 0.17 -0.55 8.60 8.32 3m1bB1 GLU 36 HA -0.11 0.17 0.91 -0.75 4.29 4.50 3m1bB1 GLU 36 HB2 -0.06 0.01 -0.01 -0.04 2.09 1.98 3m1bB1 GLU 36 HB3 -0.08 -0.05 0.15 -0.04 1.99 1.97 3m1bB1 GLU 36 HG2 -0.08 0.03 0.04 -0.04 2.34 2.30 3m1bB1 GLU 36 HG3 -0.06 -0.02 -0.03 -0.04 2.34 2.19 3m1bB1 VAL 37 H -0.26 0.18 0.09 -0.55 8.24 7.71 3m1bB1 VAL 37 HA -0.23 0.30 0.92 -0.75 4.13 4.36 3m1bB1 VAL 37 HB -1.22 0.01 0.03 -0.04 2.12 0.90 3m1bB1 VAL 37 HG13 -0.39 -0.01 -0.14 -0.04 0.97 0.39 3m1bB1 VAL 37 HG23 -0.25 -0.00 -0.14 -0.04 0.95 0.52 3m1bB1 ASP 38 H -0.17 0.78 0.38 -0.55 8.40 8.84 3m1bB1 ASP 38 HA -0.15 0.10 0.68 -0.75 4.63 4.51 3m1bB1 ASP 38 HB2 -0.08 0.01 -0.03 -0.04 2.71 2.57 3m1bB1 ASP 38 HB3 -0.06 0.00 -0.07 -0.04 2.70 2.53 3m1bB1 LEU 39 H -0.06 0.18 0.15 -0.55 8.37 8.09 3m1bB1 LEU 39 HA -0.02 0.30 1.03 -0.75 4.35 4.91 3m1bB1 LEU 39 HB2 0.00 -0.02 -0.00 -0.04 1.64 1.58 3m1bB1 LEU 39 HB3 0.00 0.01 -0.04 -0.04 1.64 1.57 3m1bB1 LEU 39 HG -0.03 0.01 -0.10 -0.04 1.64 1.48 3m1bB1 LEU 39 HD13 -0.04 0.00 -0.25 -0.04 0.93 0.61 3m1bB1 LEU 39 HD23 -0.05 -0.00 -0.22 -0.04 0.89 0.57 3m1bB1 LEU 40 H 0.06 0.46 0.29 -0.55 8.37 8.64 3m1bB1 LEU 40 HA 0.02 0.35 0.66 -0.75 4.35 4.62 3m1bB1 LEU 40 HB2 0.02 -0.18 0.02 -0.04 1.64 1.46 3m1bB1 LEU 40 HB3 -0.00 -0.08 -0.25 -0.04 1.64 1.28 3m1bB1 LEU 40 HG 0.01 0.16 -0.30 -0.04 1.64 1.46 3m1bB1 LEU 40 HD13 0.01 -0.02 -0.17 -0.04 0.93 0.70 3m1bB1 LEU 40 HD23 -0.01 0.09 -0.38 -0.04 0.89 0.54 3m1bB1 LYS 41 H 0.01 0.76 -0.07 -0.55 8.42 8.57 3m1bB1 LYS 41 HA -0.36 0.24 0.83 -0.75 4.32 4.27 3m1bB1 LYS 41 HB2 0.13 -0.06 -0.01 -0.04 1.87 1.89 3m1bB1 LYS 41 HB3 0.01 0.09 0.12 -0.04 1.79 1.97 3m1bB1 LYS 41 HG2 -0.16 0.01 -0.08 -0.04 1.46 1.19 3m1bB1 LYS 41 HG3 -0.02 -0.02 -0.00 -0.04 1.46 1.38 3m1bB1 LYS 41 HD2 0.06 -0.02 0.01 -0.04 1.69 1.70 3m1bB1 LYS 41 HD3 0.00 0.03 0.05 -0.04 1.68 1.73 3m1bB1 LYS 41 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 3m1bB1 LYS 41 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3m1bB1 ASN 42 H -0.16 0.32 -0.28 -0.55 8.53 7.87 3m1bB1 ASN 42 HA -0.06 -0.02 0.24 -0.75 4.76 4.17 3m1bB1 ASN 42 HB2 -0.05 0.15 0.40 -0.04 2.88 3.33 3m1bB1 ASN 42 HB3 -0.04 -0.00 0.13 -0.04 2.79 2.83 3m1bB1 ASN 42 HD21 -0.06 0.03 -0.02 -0.04 7.03 6.95 3m1bB1 ASN 42 HD22 -0.04 0.03 0.01 -0.04 7.74 7.70 3m1bB1 GLY 43 H -0.02 0.08 -0.18 -0.55 8.43 7.76 3m1bB1 GLY 43 HA2 -0.01 0.00 0.23 -0.51 4.01 3.73 3m1bB1 GLY 43 HA3 -0.01 0.09 0.23 -0.51 4.01 3.80 3m1bB1 GLU 44 H -0.02 0.78 -0.11 -0.55 8.60 8.70 3m1bB1 GLU 44 HA -0.01 -0.03 0.45 -0.75 4.29 3.94 3m1bB1 GLU 44 HB2 -0.01 0.11 0.09 -0.04 2.09 2.24 3m1bB1 GLU 44 HB3 -0.00 0.01 0.05 -0.04 1.99 2.00 3m1bB1 GLU 44 HG2 -0.01 -0.06 0.06 -0.04 2.34 2.30 3m1bB1 GLU 44 HG3 -0.01 0.09 0.15 -0.04 2.34 2.52 3m1bB1 ARG 45 H -0.01 0.04 0.17 -0.55 8.46 8.12 3m1bB1 ARG 45 HA -0.00 0.31 0.45 -0.75 4.34 4.34 3m1bB1 ARG 45 HB2 -0.01 -0.06 0.01 -0.04 1.90 1.80 3m1bB1 ARG 45 HB3 -0.01 0.03 0.10 -0.04 1.80 1.87 3m1bB1 ARG 45 HG2 -0.02 0.05 0.02 -0.04 1.67 1.68 3m1bB1 ARG 45 HG3 -0.01 -0.04 0.11 -0.04 1.67 1.69 3m1bB1 ARG 45 HD2 -0.02 0.00 -0.00 -0.04 3.22 3.16 3m1bB1 ARG 45 HD3 -0.01 -0.04 0.01 -0.04 3.22 3.14 3m1bB1 ILE 46 H 0.01 0.30 0.18 -0.55 8.25 8.19 3m1bB1 ILE 46 HA 0.02 0.15 0.90 -0.75 4.18 4.50 3m1bB1 ILE 46 HB 0.02 -0.02 -0.03 -0.04 1.89 1.83 3m1bB1 ILE 46 HG12 0.09 0.06 -0.20 -0.04 1.49 1.40 3m1bB1 ILE 46 HG13 0.06 0.05 -0.38 -0.04 1.21 0.90 3m1bB1 ILE 46 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 3m1bB1 ILE 46 HD13 0.15 -0.01 -0.33 -0.04 0.88 0.64 3m1bB1 GLU 47 H 0.01 0.13 0.10 -0.55 8.60 8.29 3m1bB1 GLU 47 HA 0.01 0.16 0.39 -0.75 4.29 4.08 3m1bB1 GLU 47 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 3m1bB1 GLU 47 HB3 0.00 0.03 0.04 -0.04 1.99 2.02 3m1bB1 GLU 47 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 3m1bB1 GLU 47 HG3 0.00 0.02 0.01 -0.04 2.34 2.33 3m1bB1 LYS 48 H 0.00 0.04 0.01 -0.55 8.42 7.92 3m1bB1 LYS 48 HA -0.01 0.12 0.46 -0.75 4.32 4.14 3m1bB1 VAL 49 H -0.00 0.66 0.08 -0.55 8.24 8.43 3m1bB1 VAL 49 HA -0.08 0.19 1.04 -0.75 4.13 4.53 3m1bB1 VAL 49 HB 0.05 0.10 0.08 -0.04 2.12 2.30 3m1bB1 VAL 49 HG13 0.17 -0.01 -0.16 -0.04 0.97 0.93 3m1bB1 VAL 49 HG23 -0.00 -0.08 -0.32 -0.04 0.95 0.51 3m1bB1 GLU 50 H -0.41 0.36 0.32 -0.55 8.60 8.32 3m1bB1 GLU 50 HA -0.16 0.21 0.90 -0.75 4.29 4.49 3m1bB1 GLU 50 HB2 -0.71 0.00 0.10 -0.04 2.09 1.44 3m1bB1 GLU 50 HB3 -0.77 -0.02 0.02 -0.04 1.99 1.19 3m1bB1 GLU 50 HG2 -0.13 0.02 0.06 -0.04 2.34 2.26 3m1bB1 GLU 50 HG3 -0.11 0.05 -0.03 -0.04 2.34 2.21 3m1bB1 HIS 51 H -0.35 0.28 0.23 -0.55 8.41 8.03 3m1bB1 HIS 51 HA -0.27 0.16 0.91 -0.75 4.63 4.67 3m1bB1 HIS 51 HB2 -0.64 0.15 0.17 -0.04 3.26 2.91 3m1bB1 HIS 51 HB3 -2.05 -0.02 -0.05 -0.04 3.20 1.03 3m1bB1 HIS 51 HD2 -0.23 -0.03 0.12 -0.04 6.97 6.79 3m1bB1 HIS 51 HE1 -0.02 -0.04 0.02 -0.04 7.75 7.66 3m1bB1 SER 52 H 0.17 0.19 0.16 -0.55 8.46 8.44 3m1bB1 SER 52 HA -0.05 0.10 0.72 -0.75 4.49 4.51 3m1bB1 SER 52 HB2 -0.01 -0.04 0.17 -0.04 3.95 4.03 3m1bB1 SER 52 HB3 -0.01 -0.03 0.09 -0.04 3.93 3.94 3m1bB1 ASP 53 H -0.01 0.07 0.14 -0.55 8.40 8.05 3m1bB1 ASP 53 HA 0.02 0.08 0.40 -0.75 4.63 4.38 3m1bB1 ASP 53 HB2 -0.01 -0.06 0.15 -0.04 2.71 2.76 3m1bB1 ASP 53 HB3 0.00 0.15 0.01 -0.04 2.70 2.82 3m1bB1 LEU 54 H 0.06 0.07 0.21 -0.55 8.37 8.17 3m1bB1 LEU 54 HA 0.05 0.15 0.57 -0.75 4.35 4.37 3m1bB1 LEU 54 HB2 0.03 -0.05 0.22 -0.04 1.64 1.80 3m1bB1 LEU 54 HB3 -0.03 -0.02 0.01 -0.04 1.64 1.57 3m1bB1 LEU 54 HG 0.10 0.03 0.09 -0.04 1.64 1.81 3m1bB1 LEU 54 HD13 -0.03 0.02 0.05 -0.04 0.93 0.92 3m1bB1 LEU 54 HD23 -0.16 0.00 0.01 -0.04 0.89 0.70 3m1bB1 SER 55 H -0.14 0.42 0.36 -0.55 8.46 8.55 3m1bB1 SER 55 HA -0.20 0.05 0.81 -0.75 4.49 4.40 3m1bB1 SER 55 HB2 -0.13 0.13 -0.38 -0.04 3.95 3.52 3m1bB1 SER 55 HB3 -0.50 -0.01 -0.03 -0.04 3.93 3.35 3m1bB1 PHE 56 H -0.74 0.14 0.17 -0.55 8.34 7.36 3m1bB1 PHE 56 HA -0.30 0.11 1.06 -0.75 4.62 4.73 3m1bB1 PHE 56 HB2 -0.24 0.15 -0.18 -0.04 3.15 2.84 3m1bB1 PHE 56 HB3 -0.20 -0.04 -0.18 -0.04 3.06 2.60 3m1bB1 PHE 56 HD2 -0.03 0.12 -0.16 -0.04 7.28 7.16 3m1bB1 PHE 56 HE2 -0.06 -0.03 -0.04 -0.04 7.38 7.21 3m1bB1 PHE 56 HZ 0.18 -0.03 -0.01 -0.04 7.32 7.41 3m1bB1 SER 57 H 0.11 0.63 0.08 -0.55 8.46 8.73 3m1bB1 SER 57 HA 0.10 0.20 0.79 -0.75 4.49 4.83 3m1bB1 SER 57 HB2 0.01 -0.20 0.17 -0.04 3.95 3.88 3m1bB1 SER 57 HB3 0.17 0.06 -0.00 -0.04 3.93 4.11 3m1bB1 LYS 58 H -0.09 0.14 0.12 -0.55 8.42 8.04 3m1bB1 LYS 58 HA -0.47 0.14 0.38 -0.75 4.32 3.62 3m1bB1 LYS 58 HB2 -0.11 -0.04 0.15 -0.04 1.87 1.82 3m1bB1 LYS 58 HB3 -0.17 0.06 0.02 -0.04 1.79 1.65 3m1bB1 ASP 59 H -0.11 0.07 -0.03 -0.55 8.40 7.77 3m1bB1 ASP 59 HA -0.02 0.13 0.49 -0.75 4.63 4.48 3m1bB1 ASP 59 HB2 0.01 0.07 0.17 -0.04 2.71 2.92 3m1bB1 ASP 59 HB3 -0.01 0.01 0.11 -0.04 2.70 2.76 3m1bB1 TRP 60 H -0.40 0.19 -1.22 -0.55 7.97 6.00 3m1bB1 TRP 60 HA -0.30 0.10 0.26 -0.75 4.62 3.93 3m1bB1 TRP 60 HB2 -0.22 0.21 -0.18 -0.04 3.23 3.00 3m1bB1 TRP 60 HB3 -0.33 -0.05 0.03 -0.04 3.23 2.84 3m1bB1 TRP 60 HD1 -0.11 -0.04 -0.13 -0.04 7.22 6.90 3m1bB1 TRP 60 HE1 -0.07 -0.08 0.01 -0.04 10.20 10.03 3m1bB1 TRP 60 HE3 -0.90 -0.02 0.04 -0.04 7.59 6.67 3m1bB1 TRP 60 HZ2 -0.05 -0.04 0.01 -0.04 7.44 7.32 3m1bB1 TRP 60 HZ3 -0.69 -0.04 -0.00 -0.04 7.13 6.35 3m1bB1 TRP 60 HH2 -0.05 -0.04 -0.00 -0.04 7.19 7.05 3m1bB1 SER 61 H -0.03 0.12 -0.76 -0.55 8.46 7.25 3m1bB1 SER 61 HA -0.19 0.18 0.42 -0.75 4.49 4.14 3m1bB1 SER 61 HB2 -0.07 0.08 -0.38 -0.04 3.95 3.53 3m1bB1 SER 61 HB3 -0.01 0.08 -0.08 -0.04 3.93 3.88 3m1bB1 PHE 62 H -0.39 0.44 0.23 -0.55 8.34 8.06 3m1bB1 PHE 62 HA -0.16 0.05 0.72 -0.75 4.62 4.48 3m1bB1 PHE 62 HB2 -0.74 -0.02 -0.00 -0.04 3.15 2.34 3m1bB1 PHE 62 HB3 -0.24 -0.01 0.02 -0.04 3.06 2.79 3m1bB1 PHE 62 HD2 -0.15 0.09 -0.07 -0.04 7.28 7.11 3m1bB1 PHE 62 HE2 -0.44 -0.09 -0.12 -0.04 7.38 6.69 3m1bB1 PHE 62 HZ -0.10 -0.05 -0.05 -0.04 7.32 7.08 3m1bB1 TYR 63 H -0.50 1.18 0.56 -0.55 8.29 8.98 3m1bB1 TYR 63 HA -0.09 0.10 0.95 -0.75 4.56 4.77 3m1bB1 TYR 63 HB2 0.09 -0.03 0.00 -0.04 3.06 3.08 3m1bB1 TYR 63 HB3 -0.03 -0.05 -0.04 -0.04 2.98 2.82 3m1bB1 TYR 63 HD2 0.15 -0.05 -0.31 -0.04 7.15 6.90 3m1bB1 TYR 63 HE2 0.01 0.06 -0.31 -0.04 6.85 6.57 3m1bB1 LEU 64 H 0.25 0.29 0.08 -0.55 8.37 8.45 3m1bB1 LEU 64 HA 0.30 0.10 0.77 -0.75 4.35 4.77 3m1bB1 LEU 64 HB2 0.46 -0.01 -0.35 -0.04 1.64 1.69 3m1bB1 LEU 64 HB3 0.31 -0.06 -0.03 -0.04 1.64 1.81 3m1bB1 LEU 64 HG 0.26 -0.00 -0.02 -0.04 1.64 1.84 3m1bB1 LEU 64 HD13 0.22 -0.02 -0.12 -0.04 0.93 0.97 3m1bB1 LEU 64 HD23 0.28 -0.03 -0.11 -0.04 0.89 1.00 3m1bB1 LEU 65 H 0.27 0.21 0.10 -0.55 8.37 8.40 3m1bB1 LEU 65 HA 0.32 0.37 1.14 -0.75 4.35 5.43 3m1bB1 LEU 65 HB2 0.20 0.01 -0.04 -0.04 1.64 1.77 3m1bB1 LEU 65 HB3 0.15 -0.13 0.11 -0.04 1.64 1.73 3m1bB1 LEU 65 HG 0.19 0.04 -0.26 -0.04 1.64 1.58 3m1bB1 LEU 65 HD13 0.05 0.03 -0.08 -0.04 0.93 0.89 3m1bB1 LEU 65 HD23 -0.15 -0.03 -0.09 -0.04 0.89 0.58 3m1bB1 TYR 66 H 0.28 0.71 0.42 -0.55 8.29 9.15 3m1bB1 TYR 66 HA 0.17 0.27 1.03 -0.75 4.56 5.27 3m1bB1 TYR 66 HB2 0.04 -0.04 0.08 -0.04 3.06 3.11 3m1bB1 TYR 66 HB3 0.00 -0.04 -0.04 -0.04 2.98 2.86 3m1bB1 TYR 66 HD2 0.01 -0.03 -0.18 -0.04 7.15 6.92 3m1bB1 TYR 66 HE2 -0.08 0.03 -0.06 -0.04 6.85 6.71 3m1bB1 TYR 67 H -0.16 0.82 0.30 -0.55 8.29 8.69 3m1bB1 TYR 67 HA -0.00 0.21 1.08 -0.75 4.56 5.10 3m1bB1 TYR 67 HB2 0.18 0.02 0.07 -0.04 3.06 3.29 3m1bB1 TYR 67 HB3 0.03 0.00 -0.13 -0.04 2.98 2.84 3m1bB1 TYR 67 HD2 0.15 -0.03 -0.28 -0.04 7.15 6.96 3m1bB1 TYR 67 HE2 -0.01 -0.04 -0.21 -0.04 6.85 6.55 3m1bB1 THR 68 H 0.05 0.51 0.33 -0.55 8.28 8.62 3m1bB1 THR 68 HA -0.05 0.15 0.65 -0.75 4.39 4.39 3m1bB1 THR 68 HB -0.05 0.03 -0.12 -0.04 4.32 4.15 3m1bB1 THR 68 HG23 -0.16 -0.02 -0.20 -0.04 1.22 0.79 3m1bB1 GLU 69 H -0.19 0.21 0.17 -0.55 8.60 8.25 3m1bB1 GLU 69 HA -0.97 0.13 0.91 -0.75 4.29 3.61 3m1bB1 GLU 69 HB2 -0.63 -0.03 0.15 -0.04 2.09 1.55 3m1bB1 GLU 69 HB3 -0.23 -0.02 0.20 -0.04 1.99 1.89 3m1bB1 GLU 69 HG2 -0.26 -0.02 -0.11 -0.04 2.34 1.91 3m1bB1 GLU 69 HG3 -0.66 0.15 0.14 -0.04 2.34 1.93 3m1bB1 PHE 70 H 0.09 0.26 -0.05 -0.55 8.34 8.09 3m1bB1 PHE 70 HA -0.13 0.19 0.90 -0.75 4.62 4.83 3m1bB1 PHE 70 HB2 -0.22 0.04 -0.15 -0.04 3.15 2.77 3m1bB1 PHE 70 HB3 -0.29 -0.00 -0.39 -0.04 3.06 2.34 3m1bB1 PHE 70 HD2 -0.35 -0.04 -0.30 -0.04 7.28 6.55 3m1bB1 PHE 70 HE2 0.03 0.04 -0.05 -0.04 7.38 7.36 3m1bB1 PHE 70 HZ 0.10 -0.03 -0.05 -0.04 7.32 7.30 3m1bB1 THR 71 H -0.06 0.24 0.06 -0.55 8.28 7.98 3m1bB1 THR 71 HA -0.38 0.29 0.63 -0.75 4.39 4.17 3m1bB1 THR 71 HB -0.06 -0.02 0.08 -0.04 4.32 4.28 3m1bB1 THR 71 HG23 -0.09 -0.02 -0.37 -0.04 1.22 0.70 3m1bB1 PRO 72 HA 0.17 0.13 0.38 -0.51 4.44 4.61 3m1bB1 PRO 72 HB2 0.14 -0.01 -0.18 -0.04 2.28 2.20 3m1bB1 PRO 72 HB3 0.26 0.04 -0.07 -0.04 2.02 2.21 3m1bB1 PRO 72 HG2 -0.15 0.16 -0.01 -0.04 2.03 1.99 3m1bB1 PRO 72 HG3 -1.03 0.04 -0.04 -0.04 2.03 0.96 3m1bB1 PRO 72 HD2 -0.19 -0.09 0.16 -0.04 3.68 3.52 3m1bB1 PRO 72 HD3 -0.52 0.31 0.11 -0.04 3.65 3.51 3m1bB1 THR 73 H 0.23 0.35 0.18 -0.55 8.28 8.49 3m1bB1 THR 73 HA 0.06 0.10 0.56 -0.75 4.39 4.36 3m1bB1 THR 73 HB 0.06 -0.10 -0.02 -0.04 4.32 4.23 3m1bB1 THR 73 HG23 0.03 -0.02 0.10 -0.04 1.22 1.28 3m1bB1 GLU 74 H 0.04 0.13 0.11 -0.55 8.60 8.34 3m1bB1 GLU 74 HA 0.04 0.11 0.29 -0.75 4.29 3.98 3m1bB1 GLU 74 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 3m1bB1 GLU 74 HB3 0.02 -0.06 0.13 -0.04 1.99 2.04 3m1bB1 GLU 74 HG2 0.00 -0.00 -0.04 -0.04 2.34 2.26 3m1bB1 GLU 74 HG3 0.00 0.06 -0.15 -0.04 2.34 2.22 3m1bB1 LYS 75 H 0.02 0.01 -0.05 -0.55 8.42 7.85 3m1bB1 LYS 75 HA 0.00 0.09 0.33 -0.75 4.32 3.99 3m1bB1 ASP 76 H 0.03 -0.06 -0.32 -0.55 8.40 7.50 3m1bB1 ASP 76 HA -0.08 -0.02 0.41 -0.75 4.63 4.18 3m1bB1 ASP 76 HB2 0.10 -0.02 0.10 -0.04 2.71 2.85 3m1bB1 ASP 76 HB3 -0.18 0.08 -0.05 -0.04 2.70 2.51 3m1bB1 GLU 77 H -0.12 0.04 0.23 -0.55 8.60 8.21 3m1bB1 GLU 77 HA 0.04 0.21 0.78 -0.75 4.29 4.58 3m1bB1 TYR 78 H 0.26 0.25 0.18 -0.55 8.29 8.43 3m1bB1 TYR 78 HA 0.11 0.44 0.88 -0.75 4.56 5.24 3m1bB1 TYR 78 HB2 0.61 -0.04 0.00 -0.04 3.06 3.59 3m1bB1 TYR 78 HB3 0.06 -0.03 -0.06 -0.04 2.98 2.90 3m1bB1 TYR 78 HD2 0.28 0.02 -0.17 -0.04 7.15 7.23 3m1bB1 TYR 78 HE2 0.22 -0.05 -0.13 -0.04 6.85 6.86 3m1bB1 ALA 79 H 0.15 0.37 0.32 -0.55 8.40 8.70 3m1bB1 ALA 79 HA 0.14 0.21 1.01 -0.75 4.34 4.95 3m1bB1 ALA 79 HB3 0.06 -0.01 -0.15 -0.04 1.41 1.27 3m1bB1 CYS 80 H 0.05 0.56 0.29 -0.55 8.50 8.85 3m1bB1 CYS 80 HA -0.03 0.26 1.02 -0.75 4.58 5.09 3m1bB1 CYS 80 HB2 -0.01 -0.04 -0.03 -0.04 2.97 2.85 3m1bB1 CYS 80 HB3 -0.00 -0.04 0.08 -0.04 2.97 2.96 3m1bB1 ARG 81 H -0.05 1.30 0.46 -0.55 8.46 9.62 3m1bB1 ARG 81 HA -0.03 0.31 1.10 -0.75 4.34 4.96 3m1bB1 ARG 81 HB2 -0.03 -0.06 -0.02 -0.04 1.90 1.75 3m1bB1 ARG 81 HB3 -0.05 -0.07 0.10 -0.04 1.80 1.73 3m1bB1 ARG 81 HG2 -0.04 0.08 -0.19 -0.04 1.67 1.48 3m1bB1 ARG 81 HG3 -0.02 -0.00 -0.16 -0.04 1.67 1.44 3m1bB1 ARG 81 HD2 -0.05 -0.04 -0.14 -0.04 3.22 2.95 3m1bB1 ARG 81 HD3 -0.04 -0.01 -0.18 -0.04 3.22 2.95 3m1bB1 VAL 82 H -0.04 0.77 0.34 -0.55 8.24 8.76 3m1bB1 VAL 82 HA -0.11 0.40 0.96 -0.75 4.13 4.62 3m1bB1 VAL 82 HB -0.06 -0.00 -0.01 -0.04 2.12 2.01 3m1bB1 VAL 82 HG13 -0.15 -0.03 -0.22 -0.04 0.97 0.54 3m1bB1 VAL 82 HG23 -0.09 -0.01 -0.35 -0.04 0.95 0.45 3m1bB1 ASN 83 H -0.09 0.20 0.19 -0.55 8.53 8.28 3m1bB1 ASN 83 HA -0.02 0.11 0.83 -0.75 4.76 4.93 3m1bB1 ASN 83 HB2 -0.04 -0.01 -0.07 -0.04 2.88 2.72 3m1bB1 ASN 83 HB3 -0.04 -0.05 0.11 -0.04 2.79 2.76 3m1bB1 ASN 83 HD21 -0.03 0.07 -0.13 -0.04 7.03 6.91 3m1bB1 ASN 83 HD22 -0.03 -0.07 -0.08 -0.04 7.74 7.52 3m1bB1 HIS 84 H 0.06 0.15 0.12 -0.55 8.41 8.19 3m1bB1 HIS 84 HA -0.08 0.30 0.85 -0.75 4.63 4.95 3m1bB1 HIS 84 HB2 -0.12 0.03 0.00 -0.04 3.26 3.13 3m1bB1 HIS 84 HB3 -0.02 -0.07 0.04 -0.04 3.20 3.10 3m1bB1 HIS 84 HD2 -0.06 0.63 0.10 -0.04 6.97 7.60 3m1bB1 HIS 84 HE1 0.17 0.55 0.09 -0.04 7.75 8.52 3m1bB1 VAL 85 H -0.80 0.22 0.12 -0.55 8.24 7.23 3m1bB1 VAL 85 HA -0.14 0.18 0.53 -0.75 4.13 3.93 3m1bB1 VAL 85 HB -0.16 0.04 0.03 -0.04 2.12 1.98 3m1bB1 VAL 85 HG13 -0.12 0.01 0.02 -0.04 0.97 0.84 3m1bB1 VAL 85 HG23 -0.53 0.01 0.09 -0.04 0.95 0.48 3m1bB1 THR 86 H -0.34 0.08 -0.13 -0.55 8.28 7.34 3m1bB1 THR 86 HA 0.01 0.13 0.51 -0.75 4.39 4.29 3m1bB1 THR 86 HB 0.13 -0.02 0.01 -0.04 4.32 4.40 3m1bB1 THR 86 HG23 0.15 -0.01 -0.13 -0.04 1.22 1.19 3m1bB1 LEU 87 H 0.02 0.23 -0.79 -0.55 8.37 7.28 3m1bB1 LEU 87 HA 0.03 0.09 0.86 -0.75 4.35 4.58 3m1bB1 LEU 87 HB2 0.02 0.05 0.24 -0.04 1.64 1.91 3m1bB1 LEU 87 HB3 0.02 0.31 0.17 -0.04 1.64 2.09 3m1bB1 LEU 87 HG 0.11 -0.14 0.00 -0.04 1.64 1.57 3m1bB1 LEU 87 HD13 0.00 -0.04 0.03 -0.04 0.93 0.88 3m1bB1 LEU 87 HD23 0.05 0.04 -0.12 -0.04 0.89 0.83 3m1bB1 SER 88 H 0.01 0.20 0.09 -0.55 8.46 8.21 3m1bB1 SER 88 HA -0.00 0.06 0.28 -0.75 4.49 4.07 3m1bB1 SER 88 HB2 0.01 -0.02 -0.00 -0.04 3.95 3.89 3m1bB1 SER 88 HB3 0.00 -0.01 0.08 -0.04 3.93 3.95 3m1bB1 GLN 89 H 0.00 0.12 -0.57 -0.55 8.47 7.48 3m1bB1 GLN 89 HA -0.01 0.13 0.45 -0.75 4.36 4.18 3m1bB1 GLN 89 HB2 -0.00 0.07 0.01 -0.04 2.15 2.18 3m1bB1 GLN 89 HB3 -0.00 0.07 -0.01 -0.04 2.02 2.04 3m1bB1 GLN 89 HG2 0.00 -0.15 -0.24 -0.04 2.40 1.96 3m1bB1 GLN 89 HG3 0.00 0.02 -0.23 -0.04 2.39 2.15 3m1bB1 GLN 89 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 3m1bB1 GLN 89 HE22 0.01 -0.04 -0.07 -0.04 7.69 7.54 3m1bB1 PRO 90 HA -0.02 0.09 0.66 -0.51 4.44 4.66 3m1bB1 PRO 90 HB2 -0.02 0.02 -0.09 -0.04 2.28 2.15 3m1bB1 PRO 90 HB3 -0.03 -0.00 -0.00 -0.04 2.02 1.94 3m1bB1 PRO 90 HG2 -0.01 0.01 0.08 -0.04 2.03 2.07 3m1bB1 PRO 90 HG3 -0.02 0.03 0.04 -0.04 2.03 2.03 3m1bB1 PRO 90 HD2 -0.01 0.08 0.18 -0.04 3.68 3.89 3m1bB1 PRO 90 HD3 -0.02 0.14 0.11 -0.04 3.65 3.85 3m1bB1 LYS 91 H -0.01 0.44 0.47 -0.55 8.42 8.77 3m1bB1 LYS 91 HA 0.00 0.05 0.59 -0.75 4.32 4.21 3m1bB1 LYS 91 HB2 0.01 0.02 0.17 -0.04 1.87 2.03 3m1bB1 LYS 91 HB3 -0.00 -0.04 0.12 -0.04 1.79 1.83 3m1bB1 ILE 92 H 0.01 0.20 0.18 -0.55 8.25 8.09 3m1bB1 ILE 92 HA 0.00 0.25 0.95 -0.75 4.18 4.62 3m1bB1 ILE 92 HB 0.01 -0.02 0.07 -0.04 1.89 1.91 3m1bB1 ILE 92 HG12 -0.01 0.00 -0.19 -0.04 1.49 1.25 3m1bB1 ILE 92 HG13 -0.01 0.03 -0.46 -0.04 1.21 0.73 3m1bB1 ILE 92 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 3m1bB1 ILE 92 HD13 -0.00 -0.01 -0.07 -0.04 0.88 0.76 3m1bB1 VAL 93 H 0.02 0.54 0.20 -0.55 8.24 8.46 3m1bB1 VAL 93 HA 0.04 0.17 0.94 -0.75 4.13 4.53 3m1bB1 VAL 93 HB 0.05 -0.06 0.03 -0.04 2.12 2.09 3m1bB1 VAL 93 HG13 0.07 0.03 -0.09 -0.04 0.97 0.94 3m1bB1 VAL 93 HG23 0.03 0.03 -0.17 -0.04 0.95 0.80 3m1bB1 LYS 94 H 0.06 0.19 0.16 -0.55 8.42 8.28 3m1bB1 LYS 94 HA 0.12 0.10 0.77 -0.75 4.32 4.56 3m1bB1 LYS 94 HB2 0.05 -0.01 0.12 -0.04 1.87 1.99 3m1bB1 LYS 94 HB3 0.06 0.10 -0.03 -0.04 1.79 1.87 3m1bB1 TRP 95 H 0.32 0.56 0.38 -0.55 7.97 8.67 3m1bB1 TRP 95 HA 0.04 0.06 0.57 -0.75 4.62 4.54 3m1bB1 TRP 95 HB2 0.02 -0.06 -0.04 -0.04 3.23 3.11 3m1bB1 TRP 95 HB3 0.07 0.13 0.13 -0.04 3.23 3.52 3m1bB1 TRP 95 HD1 0.06 0.19 -0.16 -0.04 7.22 7.26 3m1bB1 TRP 95 HE1 0.07 -0.07 -0.04 -0.04 10.20 10.12 3m1bB1 TRP 95 HE3 0.18 0.01 -0.07 -0.04 7.59 7.67 3m1bB1 TRP 95 HZ2 0.11 -0.08 0.03 -0.04 7.44 7.45 3m1bB1 TRP 95 HZ3 0.29 0.06 -0.11 -0.04 7.13 7.33 3m1bB1 TRP 95 HH2 0.29 0.01 -0.06 -0.04 7.19 7.39 3m1bB1 ASP 96 H 0.06 0.21 0.15 -0.55 8.40 8.28 3m1bB1 ASP 96 HA -0.43 0.15 0.87 -0.75 4.63 4.47 3m1bB1 ASP 96 HB2 -0.06 0.01 0.03 -0.04 2.71 2.65 3m1bB1 ASP 96 HB3 -0.04 -0.03 0.10 -0.04 2.70 2.69 3m1bB1 ARG 97 H -1.01 0.20 0.02 -0.55 8.46 7.12 3m1bB1 ARG 97 HA -0.29 -0.03 0.63 -0.75 4.34 3.91 3m1bB1 ARG 97 HB2 -0.09 -0.06 0.07 -0.04 1.90 1.78 3m1bB1 ARG 97 HB3 -1.11 0.04 0.07 -0.04 1.80 0.75 3m1bB1 ARG 97 HG2 -0.36 0.05 0.07 -0.04 1.67 1.38 3m1bB1 ARG 97 HG3 -0.19 0.03 -0.07 -0.04 1.67 1.40 3m1bB1 ARG 97 HD2 -0.06 0.01 -0.04 -0.04 3.22 3.09 3m1bB1 ARG 97 HD3 -0.01 -0.02 -0.07 -0.04 3.22 3.08 3m1bB1 ASP 98 H 0.14 0.03 0.18 -0.55 8.40 8.20 3m1bB1 ASP 98 HA 0.08 -0.02 0.37 -0.75 4.63 4.30 3m1bB1 ASP 98 HB2 -0.02 0.20 0.46 -0.04 2.71 3.31 3m1bB1 ASP 98 HB3 0.02 -0.02 0.20 -0.04 2.70 2.86 3m1bB1 MET 99 H 0.19 0.01 0.06 -0.55 8.47 8.18 3m1bB1 MET 99 HA 0.07 0.19 0.48 -0.75 4.52 4.51 3m1bB1 MET 99 HB2 0.07 0.07 -0.01 -0.04 2.15 2.24 3m1bB1 MET 99 HB3 0.30 0.06 0.23 -0.04 2.03 2.57 3m1bB1 MET 99 HG2 0.20 0.01 0.16 -0.04 2.63 2.96 3m1bB1 MET 99 HG3 0.12 -0.03 0.11 -0.04 2.56 2.72 3m1bB1 MET 99 HE3 0.08 -0.01 0.06 -0.04 2.10 2.19