============================================================================= 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 -3.243 -44.399 47.200 -99.200 -91.000 HIS 13 0.900 -9.719 -54.282 45.474 -99.200 -91.000 PHE 22 1.000 -5.431 -53.614 54.434 -99.200 -91.000 TYR 26 0.840 3.317 -43.335 47.298 -99.200 -91.000 PHE 30 1.000 9.468 -38.627 52.307 -99.200 -91.000 HIS 31 0.900 17.130 -35.455 50.555 -99.200 -91.000 HIS 51 0.900 6.913 -48.031 58.414 -99.200 -91.000 PHE 56 1.000 17.038 -44.587 46.303 -99.200 -91.000 TRP 60 1.040 19.551 -39.606 42.973 -99.200 -91.000 TRP6 60 1.020 20.518 -41.751 42.874 -99.200 -91.000 PHE 62 1.000 15.304 -40.591 51.140 -99.200 -91.000 TYR 63 0.840 8.934 -44.857 46.617 -99.200 -91.000 TYR 66 0.840 3.367 -44.304 58.272 -99.200 -91.000 TYR 67 0.840 0.297 -51.485 54.924 -99.200 -91.000 PHE 70 1.000 -11.125 -47.688 55.090 -99.200 -91.000 TYR 78 0.840 -12.396 -43.684 57.768 -99.200 -91.000 HIS 84 0.900 10.441 -33.683 55.052 -99.200 -91.000 TRP 95 1.040 -10.235 -41.747 51.009 -99.200 -91.000 TRP6 95 1.020 -11.752 -43.405 51.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3m1bD1 ILE 1 HA 0.01 -0.07 0.17 -0.75 4.18 3.54 3m1bD1 ILE 1 HB -0.01 -0.02 -0.07 -0.04 1.89 1.76 3m1bD1 ILE 1 HG12 -0.06 -0.01 -0.03 -0.04 1.49 1.35 3m1bD1 ILE 1 HG13 -0.14 -0.02 0.02 -0.04 1.21 1.03 3m1bD1 ILE 1 HG23 -0.01 -0.01 0.01 -0.04 0.93 0.88 3m1bD1 ILE 1 HD13 -0.10 0.00 -0.25 -0.04 0.88 0.50 3m1bD1 GLN 2 H 0.05 0.13 0.03 -0.55 8.47 8.13 3m1bD1 GLN 2 HA 0.22 0.18 0.82 -0.75 4.36 4.82 3m1bD1 GLN 2 HB2 0.09 -0.08 0.14 -0.04 2.15 2.26 3m1bD1 GLN 2 HB3 0.17 0.10 0.08 -0.04 2.02 2.32 3m1bD1 GLN 2 HG2 0.20 0.09 -0.10 -0.04 2.40 2.55 3m1bD1 GLN 2 HG3 0.09 -0.06 -0.29 -0.04 2.39 2.09 3m1bD1 GLN 2 HE21 0.02 -0.04 -0.01 -0.04 6.97 6.90 3m1bD1 GLN 2 HE22 0.08 -0.00 0.00 -0.04 7.69 7.73 3m1bD1 ARG 3 H 0.20 0.17 0.06 -0.55 8.46 8.33 3m1bD1 ARG 3 HA 0.09 0.04 0.74 -0.75 4.34 4.45 3m1bD1 ARG 3 HB2 0.13 -0.02 0.01 -0.04 1.90 1.97 3m1bD1 ARG 3 HB3 0.08 0.19 0.02 -0.04 1.80 2.06 3m1bD1 ARG 3 HG2 0.04 -0.02 -0.05 -0.04 1.67 1.60 3m1bD1 ARG 3 HG3 0.03 -0.04 -0.14 -0.04 1.67 1.48 3m1bD1 ARG 3 HD2 0.03 0.02 -0.10 -0.04 3.22 3.13 3m1bD1 ARG 3 HD3 0.03 -0.02 -0.04 -0.04 3.22 3.14 3m1bD1 THR 4 H 0.09 0.09 0.17 -0.55 8.28 8.09 3m1bD1 THR 4 HA 0.17 0.08 0.45 -0.75 4.39 4.33 3m1bD1 THR 4 HB 0.10 0.03 0.09 -0.04 4.32 4.50 3m1bD1 THR 4 HG23 0.06 -0.01 0.06 -0.04 1.22 1.28 3m1bD1 PRO 5 HA 0.15 0.01 0.16 -0.51 4.44 4.25 3m1bD1 PRO 5 HB2 0.03 0.00 -0.22 -0.04 2.28 2.05 3m1bD1 PRO 5 HB3 -0.02 0.00 -0.07 -0.04 2.02 1.89 3m1bD1 PRO 5 HG2 0.05 0.03 -0.00 -0.04 2.03 2.06 3m1bD1 PRO 5 HG3 -0.08 -0.04 -0.03 -0.04 2.03 1.85 3m1bD1 PRO 5 HD2 0.16 0.08 0.16 -0.04 3.68 4.04 3m1bD1 PRO 5 HD3 -0.08 0.15 0.14 -0.04 3.65 3.82 3m1bD1 LYS 6 H 0.07 0.41 0.15 -0.55 8.42 8.49 3m1bD1 LYS 6 HA 0.04 0.09 0.82 -0.75 4.32 4.52 3m1bD1 LYS 6 HB2 0.03 0.02 0.06 -0.04 1.87 1.94 3m1bD1 LYS 6 HB3 0.01 0.37 0.30 -0.04 1.79 2.43 3m1bD1 LYS 6 HG2 0.02 -0.06 -0.30 -0.04 1.46 1.08 3m1bD1 LYS 6 HG3 0.03 0.00 -0.03 -0.04 1.46 1.42 3m1bD1 LYS 6 HD2 0.02 0.02 -0.03 -0.04 1.69 1.65 3m1bD1 LYS 6 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 3m1bD1 LYS 6 HE2 0.05 -0.02 -0.09 -0.04 2.99 2.89 3m1bD1 LYS 6 HE3 0.04 0.02 -0.05 -0.04 2.99 2.95 3m1bD1 ILE 7 H 0.03 0.21 0.09 -0.55 8.25 8.04 3m1bD1 ILE 7 HA -0.00 0.14 0.92 -0.75 4.18 4.49 3m1bD1 ILE 7 HB 0.03 -0.00 -0.03 -0.04 1.89 1.84 3m1bD1 ILE 7 HG12 0.01 -0.01 -0.25 -0.04 1.49 1.20 3m1bD1 ILE 7 HG13 0.02 -0.04 -0.27 -0.04 1.21 0.88 3m1bD1 ILE 7 HG23 0.00 0.01 -0.24 -0.04 0.93 0.67 3m1bD1 ILE 7 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 3m1bD1 GLN 8 H 0.03 0.54 0.31 -0.55 8.47 8.80 3m1bD1 GLN 8 HA 0.13 0.17 0.88 -0.75 4.36 4.78 3m1bD1 GLN 8 HB2 0.36 0.02 0.07 -0.04 2.15 2.56 3m1bD1 GLN 8 HB3 0.35 -0.01 0.03 -0.04 2.02 2.35 3m1bD1 GLN 8 HG2 0.13 0.05 -0.12 -0.04 2.40 2.42 3m1bD1 GLN 8 HG3 0.10 -0.01 -0.17 -0.04 2.39 2.28 3m1bD1 GLN 8 HE21 0.18 -0.02 -0.07 -0.04 6.97 7.02 3m1bD1 GLN 8 HE22 0.12 0.01 -0.09 -0.04 7.69 7.69 3m1bD1 VAL 9 H 0.19 0.26 0.12 -0.55 8.24 8.26 3m1bD1 VAL 9 HA -0.18 0.26 0.99 -0.75 4.13 4.45 3m1bD1 VAL 9 HB 0.18 0.00 0.01 -0.04 2.12 2.27 3m1bD1 VAL 9 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.79 3m1bD1 VAL 9 HG23 0.03 0.01 -0.30 -0.04 0.95 0.65 3m1bD1 TYR 10 H -0.55 0.57 0.29 -0.55 8.29 8.05 3m1bD1 TYR 10 HA 0.19 0.06 0.63 -0.75 4.56 4.69 3m1bD1 TYR 10 HB2 0.08 0.09 0.12 -0.04 3.06 3.32 3m1bD1 TYR 10 HB3 0.14 0.11 0.03 -0.04 2.98 3.22 3m1bD1 TYR 10 HD2 0.05 0.06 -0.36 -0.04 7.15 6.86 3m1bD1 TYR 10 HE2 0.09 0.00 -0.15 -0.04 6.85 6.75 3m1bD1 SER 11 H 0.28 0.10 0.17 -0.55 8.46 8.47 3m1bD1 SER 11 HA -0.14 0.12 1.07 -0.75 4.49 4.78 3m1bD1 SER 11 HB2 0.20 0.11 0.14 -0.04 3.95 4.36 3m1bD1 SER 11 HB3 -0.20 -0.08 0.06 -0.04 3.93 3.67 3m1bD1 ARG 12 H 0.19 0.60 0.26 -0.55 8.46 8.96 3m1bD1 ARG 12 HA 0.07 0.06 0.37 -0.75 4.34 4.09 3m1bD1 ARG 12 HB2 0.12 -0.02 0.05 -0.04 1.90 2.01 3m1bD1 ARG 12 HB3 0.19 -0.13 0.22 -0.04 1.80 2.04 3m1bD1 ARG 12 HG2 -0.09 0.05 -0.27 -0.04 1.67 1.32 3m1bD1 ARG 12 HG3 -0.08 -0.00 -0.03 -0.04 1.67 1.52 3m1bD1 ARG 12 HD2 0.13 -0.01 -0.04 -0.04 3.22 3.26 3m1bD1 ARG 12 HD3 -0.01 0.01 -0.06 -0.04 3.22 3.12 3m1bD1 HIS 13 H 0.21 0.04 0.11 -0.55 8.41 8.22 3m1bD1 HIS 13 HA 0.06 0.24 0.88 -0.75 4.63 5.05 3m1bD1 HIS 13 HB2 0.05 -0.08 0.10 -0.04 3.26 3.29 3m1bD1 HIS 13 HB3 0.04 0.11 0.03 -0.04 3.20 3.34 3m1bD1 HIS 13 HD2 -0.02 -0.07 -0.09 -0.04 6.97 6.75 3m1bD1 HIS 13 HE1 -0.01 -0.01 0.01 -0.04 7.75 7.69 3m1bD1 PRO 14 HA 0.16 -0.08 0.36 -0.51 4.44 4.37 3m1bD1 PRO 14 HB2 0.10 0.04 0.01 -0.04 2.28 2.38 3m1bD1 PRO 14 HB3 0.09 0.03 0.03 -0.04 2.02 2.14 3m1bD1 PRO 14 HG2 0.11 0.05 0.08 -0.04 2.03 2.23 3m1bD1 PRO 14 HG3 0.09 0.04 0.09 -0.04 2.03 2.22 3m1bD1 PRO 14 HD2 0.35 0.10 0.20 -0.04 3.68 4.28 3m1bD1 PRO 14 HD3 0.10 0.18 0.20 -0.04 3.65 4.08 3m1bD1 ALA 15 H 0.22 0.01 0.14 -0.55 8.40 8.22 3m1bD1 ALA 15 HA 0.22 0.14 0.47 -0.75 4.34 4.41 3m1bD1 ALA 15 HB3 0.39 -0.02 0.11 -0.04 1.41 1.85 3m1bD1 GLU 16 H 0.06 0.38 0.22 -0.55 8.60 8.71 3m1bD1 GLU 16 HA 0.04 0.07 0.75 -0.75 4.29 4.39 3m1bD1 GLU 16 HB2 0.01 0.05 0.11 -0.04 2.09 2.22 3m1bD1 GLU 16 HB3 0.01 0.05 -0.06 -0.04 1.99 1.96 3m1bD1 GLU 16 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.19 3m1bD1 GLU 16 HG3 0.05 0.10 -0.21 -0.04 2.34 2.24 3m1bD1 ASN 17 H 0.04 0.16 0.01 -0.55 8.53 8.19 3m1bD1 ASN 17 HA 0.05 0.00 0.29 -0.75 4.76 4.34 3m1bD1 ASN 17 HB2 0.03 0.01 0.10 -0.04 2.88 2.99 3m1bD1 ASN 17 HB3 0.03 0.02 -0.07 -0.04 2.79 2.74 3m1bD1 ASN 17 HD21 0.04 -0.03 -0.01 -0.04 7.03 6.99 3m1bD1 ASN 17 HD22 0.03 0.06 0.01 -0.04 7.74 7.79 3m1bD1 GLY 18 H 0.02 0.49 0.20 -0.55 8.43 8.60 3m1bD1 GLY 18 HA2 0.01 -0.03 0.32 -0.51 4.01 3.81 3m1bD1 GLY 18 HA3 0.01 0.02 0.48 -0.51 4.01 4.01 3m1bD1 LYS 19 H -0.04 0.13 -0.03 -0.55 8.42 7.92 3m1bD1 LYS 19 HA -0.02 -0.06 0.46 -0.75 4.32 3.94 3m1bD1 LYS 19 HB2 -0.01 0.20 -0.23 -0.04 1.87 1.78 3m1bD1 LYS 19 HB3 -0.02 0.05 -0.02 -0.04 1.79 1.76 3m1bD1 LYS 19 HG2 -0.02 0.07 -0.06 -0.04 1.46 1.41 3m1bD1 LYS 19 HG3 -0.02 -0.08 0.10 -0.04 1.46 1.42 3m1bD1 LYS 19 HD2 -0.01 -0.01 0.03 -0.04 1.69 1.66 3m1bD1 LYS 19 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 3m1bD1 LYS 19 HE2 -0.02 -0.03 0.00 -0.04 2.99 2.90 3m1bD1 LYS 19 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 3m1bD1 SER 20 H -0.03 0.07 0.12 -0.55 8.46 8.07 3m1bD1 SER 20 HA -0.12 -0.00 0.35 -0.75 4.49 3.96 3m1bD1 SER 20 HB2 -0.02 -0.03 0.11 -0.04 3.95 3.98 3m1bD1 SER 20 HB3 -0.01 -0.01 0.11 -0.04 3.93 3.98 3m1bD1 ASN 21 H -0.18 0.38 0.42 -0.55 8.53 8.60 3m1bD1 ASN 21 HA 0.09 0.08 0.67 -0.75 4.76 4.84 3m1bD1 ASN 21 HB2 -0.20 0.23 -0.14 -0.04 2.88 2.73 3m1bD1 ASN 21 HB3 -0.65 -0.03 0.05 -0.04 2.79 2.12 3m1bD1 ASN 21 HD21 0.21 -0.18 0.12 -0.04 7.03 7.14 3m1bD1 ASN 21 HD22 0.07 0.18 0.14 -0.04 7.74 8.09 3m1bD1 PHE 22 H 0.31 0.16 0.30 -0.55 8.34 8.56 3m1bD1 PHE 22 HA 0.25 0.25 0.99 -0.75 4.62 5.36 3m1bD1 PHE 22 HB2 0.10 -0.08 0.10 -0.04 3.15 3.23 3m1bD1 PHE 22 HB3 0.10 0.03 -0.07 -0.04 3.06 3.09 3m1bD1 PHE 22 HD2 0.16 -0.03 -0.30 -0.04 7.28 7.07 3m1bD1 PHE 22 HE2 0.25 0.02 -0.08 -0.04 7.38 7.52 3m1bD1 PHE 22 HZ 0.12 0.02 -0.03 -0.04 7.32 7.39 3m1bD1 LEU 23 H -0.01 0.85 0.38 -0.55 8.37 9.04 3m1bD1 LEU 23 HA -0.35 0.13 1.15 -0.75 4.35 4.54 3m1bD1 LEU 23 HB2 -1.76 -0.06 -0.05 -0.04 1.64 -0.27 3m1bD1 LEU 23 HB3 -0.62 -0.01 -0.03 -0.04 1.64 0.94 3m1bD1 LEU 23 HG -0.76 0.15 -0.09 -0.04 1.64 0.89 3m1bD1 LEU 23 HD13 -2.09 -0.00 -0.16 -0.04 0.93 -1.36 3m1bD1 LEU 23 HD23 -0.92 -0.02 -0.16 -0.04 0.89 -0.26 3m1bD1 ASN 24 H -0.35 1.05 0.46 -0.55 8.53 9.14 3m1bD1 ASN 24 HA -0.02 0.21 1.16 -0.75 4.76 5.36 3m1bD1 ASN 24 HB2 -0.57 -0.02 -0.03 -0.04 2.88 2.22 3m1bD1 ASN 24 HB3 -0.18 0.02 -0.08 -0.04 2.79 2.51 3m1bD1 ASN 24 HD21 0.12 -0.03 -0.21 -0.04 7.03 6.88 3m1bD1 ASN 24 HD22 0.41 0.04 -0.24 -0.04 7.74 7.91 3m1bD1 CYS 25 H 0.02 1.08 0.31 -0.55 8.50 9.36 3m1bD1 CYS 25 HA -0.13 0.23 0.78 -0.75 4.58 4.71 3m1bD1 CYS 25 HB2 -0.06 -0.07 -0.03 -0.04 2.97 2.76 3m1bD1 CYS 25 HB3 0.04 -0.05 0.16 -0.04 2.97 3.08 3m1bD1 TYR 26 H -0.03 0.35 0.07 -0.55 8.29 8.13 3m1bD1 TYR 26 HA 0.14 0.31 1.14 -0.75 4.56 5.40 3m1bD1 TYR 26 HB2 0.12 -0.05 -0.03 -0.04 3.06 3.07 3m1bD1 TYR 26 HB3 0.08 -0.03 0.05 -0.04 2.98 3.03 3m1bD1 TYR 26 HD2 0.24 0.00 -0.24 -0.04 7.15 7.12 3m1bD1 TYR 26 HE2 0.20 -0.02 -0.18 -0.04 6.85 6.81 3m1bD1 VAL 27 H 0.02 0.62 0.37 -0.55 8.24 8.70 3m1bD1 VAL 27 HA -0.13 0.22 1.01 -0.75 4.13 4.47 3m1bD1 VAL 27 HB 0.36 -0.08 0.09 -0.04 2.12 2.45 3m1bD1 VAL 27 HG13 0.18 -0.00 -0.24 -0.04 0.97 0.86 3m1bD1 VAL 27 HG23 0.08 0.02 -0.14 -0.04 0.95 0.87 3m1bD1 SER 28 H -0.22 0.64 0.36 -0.55 8.46 8.69 3m1bD1 SER 28 HA -0.15 0.15 1.04 -0.75 4.49 4.77 3m1bD1 SER 28 HB2 -0.06 -0.01 0.03 -0.04 3.95 3.87 3m1bD1 SER 28 HB3 -0.36 -0.03 -0.09 -0.04 3.93 3.41 3m1bD1 GLY 29 H -0.10 0.36 0.10 -0.55 8.43 8.24 3m1bD1 GLY 29 HA2 -0.01 -0.04 0.21 -0.51 4.01 3.66 3m1bD1 GLY 29 HA3 0.01 0.15 0.57 -0.51 4.01 4.23 3m1bD1 PHE 30 H -0.35 0.23 -0.09 -0.55 8.34 7.58 3m1bD1 PHE 30 HA 0.04 0.43 0.32 -0.75 4.62 4.66 3m1bD1 PHE 30 HB2 -0.39 0.03 0.03 -0.04 3.15 2.78 3m1bD1 PHE 30 HB3 -0.15 -0.13 -0.14 -0.04 3.06 2.61 3m1bD1 PHE 30 HD2 0.05 0.00 -0.40 -0.04 7.28 6.89 3m1bD1 PHE 30 HE2 0.05 -0.05 -0.16 -0.04 7.38 7.18 3m1bD1 PHE 30 HZ 0.07 -0.01 -0.24 -0.04 7.32 7.11 3m1bD1 HIS 31 H 0.37 0.42 0.18 -0.55 8.41 8.83 3m1bD1 HIS 31 HA 0.57 -0.14 0.26 -0.75 4.63 4.56 3m1bD1 HIS 31 HB2 0.12 0.21 0.14 -0.04 3.26 3.69 3m1bD1 HIS 31 HB3 0.16 -0.25 0.12 -0.04 3.20 3.18 3m1bD1 HIS 31 HD2 -0.20 0.07 0.16 -0.04 6.97 6.96 3m1bD1 HIS 31 HE1 0.10 -0.01 0.06 -0.04 7.75 7.85 3m1bD1 PRO 32 HA -0.64 0.12 0.37 -0.51 4.44 3.77 3m1bD1 PRO 32 HB2 -0.06 -0.13 0.14 -0.04 2.28 2.19 3m1bD1 PRO 32 HB3 -0.09 0.12 0.16 -0.04 2.02 2.16 3m1bD1 PRO 32 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 3m1bD1 PRO 32 HG3 0.02 0.08 0.11 -0.04 2.03 2.20 3m1bD1 PRO 32 HD2 0.08 0.02 0.15 -0.04 3.68 3.90 3m1bD1 PRO 32 HD3 0.18 0.18 0.41 -0.04 3.65 4.38 3m1bD1 SER 33 H -0.14 0.14 0.13 -0.55 8.46 8.04 3m1bD1 SER 33 HA 0.20 0.14 0.30 -0.75 4.49 4.38 3m1bD1 SER 33 HB2 -0.39 0.03 0.02 -0.04 3.95 3.57 3m1bD1 SER 33 HB3 -1.50 0.02 0.05 -0.04 3.93 2.45 3m1bD1 ASP 34 H -0.04 -0.00 -0.21 -0.55 8.40 7.60 3m1bD1 ASP 34 HA -0.06 0.04 0.51 -0.75 4.63 4.36 3m1bD1 ASP 34 HB2 -0.06 -0.02 0.10 -0.04 2.71 2.69 3m1bD1 ASP 34 HB3 -0.08 -0.03 0.11 -0.04 2.70 2.67 3m1bD1 ILE 35 H -0.07 0.25 0.30 -0.55 8.25 8.18 3m1bD1 ILE 35 HA -0.02 0.12 0.80 -0.75 4.18 4.33 3m1bD1 ILE 35 HB -0.44 0.07 -0.46 -0.04 1.89 1.02 3m1bD1 ILE 35 HG12 -0.24 0.01 -0.14 -0.04 1.49 1.08 3m1bD1 ILE 35 HG13 -0.09 0.00 0.01 -0.04 1.21 1.10 3m1bD1 ILE 35 HG23 -0.21 -0.00 -0.21 -0.04 0.93 0.47 3m1bD1 ILE 35 HD13 -1.05 -0.01 -0.15 -0.04 0.88 -0.37 3m1bD1 GLU 36 H -0.09 0.43 0.22 -0.55 8.60 8.61 3m1bD1 GLU 36 HA -0.10 0.14 0.90 -0.75 4.29 4.48 3m1bD1 GLU 36 HB2 -0.07 0.04 -0.01 -0.04 2.09 2.01 3m1bD1 GLU 36 HB3 -0.08 -0.05 -0.01 -0.04 1.99 1.81 3m1bD1 GLU 36 HG2 -0.06 0.04 0.01 -0.04 2.34 2.29 3m1bD1 GLU 36 HG3 -0.06 -0.02 -0.04 -0.04 2.34 2.18 3m1bD1 VAL 37 H -0.24 0.28 0.18 -0.55 8.24 7.91 3m1bD1 VAL 37 HA -0.21 0.19 1.01 -0.75 4.13 4.36 3m1bD1 VAL 37 HB -0.83 -0.01 -0.02 -0.04 2.12 1.22 3m1bD1 VAL 37 HG13 -0.51 0.01 -0.17 -0.04 0.97 0.26 3m1bD1 VAL 37 HG23 -0.14 -0.01 -0.23 -0.04 0.95 0.52 3m1bD1 ASP 38 H -0.18 0.76 0.32 -0.55 8.40 8.76 3m1bD1 ASP 38 HA -0.18 0.13 0.79 -0.75 4.63 4.63 3m1bD1 ASP 38 HB2 -0.09 -0.00 -0.07 -0.04 2.71 2.50 3m1bD1 ASP 38 HB3 -0.07 -0.02 -0.14 -0.04 2.70 2.42 3m1bD1 LEU 39 H -0.08 0.23 0.16 -0.55 8.37 8.13 3m1bD1 LEU 39 HA -0.05 0.20 0.98 -0.75 4.35 4.72 3m1bD1 LEU 39 HB2 -0.04 0.04 0.07 -0.04 1.64 1.68 3m1bD1 LEU 39 HB3 -0.04 -0.04 -0.05 -0.04 1.64 1.46 3m1bD1 LEU 39 HG -0.06 -0.01 -0.18 -0.04 1.64 1.34 3m1bD1 LEU 39 HD13 -0.01 0.02 -0.21 -0.04 0.93 0.68 3m1bD1 LEU 39 HD23 -0.10 0.01 -0.18 -0.04 0.89 0.58 3m1bD1 LEU 40 H -0.00 0.70 0.22 -0.55 8.37 8.73 3m1bD1 LEU 40 HA -0.02 0.14 0.80 -0.75 4.35 4.52 3m1bD1 LEU 40 HB2 -0.01 0.12 0.01 -0.04 1.64 1.71 3m1bD1 LEU 40 HB3 -0.02 -0.18 -0.06 -0.04 1.64 1.34 3m1bD1 LEU 40 HG -0.03 0.00 -0.68 -0.04 1.64 0.88 3m1bD1 LEU 40 HD13 -0.02 0.03 -0.21 -0.04 0.93 0.68 3m1bD1 LEU 40 HD23 -0.03 0.02 -0.34 -0.04 0.89 0.50 3m1bD1 LYS 41 H -0.02 0.31 0.01 -0.55 8.42 8.17 3m1bD1 LYS 41 HA -0.24 0.03 0.51 -0.75 4.32 3.87 3m1bD1 LYS 41 HB2 0.01 0.02 0.13 -0.04 1.87 1.99 3m1bD1 LYS 41 HB3 -0.04 0.08 0.19 -0.04 1.79 1.98 3m1bD1 LYS 41 HG2 -0.18 0.01 -0.09 -0.04 1.46 1.16 3m1bD1 LYS 41 HG3 0.02 -0.03 -0.01 -0.04 1.46 1.40 3m1bD1 LYS 41 HD2 0.04 0.02 0.02 -0.04 1.69 1.73 3m1bD1 LYS 41 HD3 -0.00 0.03 -0.02 -0.04 1.68 1.64 3m1bD1 LYS 41 HE2 0.06 0.02 -0.01 -0.04 2.99 3.03 3m1bD1 LYS 41 HE3 0.10 -0.02 -0.04 -0.04 2.99 2.99 3m1bD1 ASN 42 H -0.22 0.40 0.31 -0.55 8.53 8.47 3m1bD1 ASN 42 HA -0.08 0.21 0.43 -0.75 4.76 4.55 3m1bD1 ASN 42 HB2 -0.09 0.03 -0.25 -0.04 2.88 2.52 3m1bD1 ASN 42 HB3 -0.06 0.04 0.16 -0.04 2.79 2.90 3m1bD1 ASN 42 HD21 -0.05 0.06 0.12 -0.04 7.03 7.11 3m1bD1 ASN 42 HD22 -0.05 0.11 0.14 -0.04 7.74 7.90 3m1bD1 GLY 43 H -0.05 -0.04 -1.25 -0.55 8.43 6.54 3m1bD1 GLY 43 HA2 -0.02 -0.05 0.10 -0.51 4.01 3.53 3m1bD1 GLY 43 HA3 -0.02 0.19 0.66 -0.51 4.01 4.32 3m1bD1 GLU 44 H -0.03 0.06 -0.25 -0.55 8.60 7.83 3m1bD1 GLU 44 HA -0.02 0.14 0.64 -0.75 4.29 4.30 3m1bD1 GLU 44 HB2 -0.02 0.05 0.08 -0.04 2.09 2.15 3m1bD1 GLU 44 HB3 -0.02 -0.00 -0.01 -0.04 1.99 1.92 3m1bD1 GLU 44 HG2 -0.02 -0.05 -0.04 -0.04 2.34 2.19 3m1bD1 GLU 44 HG3 -0.02 0.13 -0.00 -0.04 2.34 2.41 3m1bD1 ARG 45 H -0.02 0.17 -0.04 -0.55 8.46 8.01 3m1bD1 ARG 45 HA -0.03 0.13 0.31 -0.75 4.34 4.00 3m1bD1 ARG 45 HB2 -0.02 -0.03 0.10 -0.04 1.90 1.91 3m1bD1 ARG 45 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.73 3m1bD1 ARG 45 HG2 -0.04 0.02 -0.02 -0.04 1.67 1.59 3m1bD1 ARG 45 HG3 -0.03 -0.01 -0.01 -0.04 1.67 1.59 3m1bD1 ARG 45 HD2 -0.03 0.01 -0.04 -0.04 3.22 3.11 3m1bD1 ARG 45 HD3 -0.02 -0.01 -0.02 -0.04 3.22 3.12 3m1bD1 ILE 46 H -0.02 0.43 0.21 -0.55 8.25 8.33 3m1bD1 ILE 46 HA -0.00 0.03 0.62 -0.75 4.18 4.07 3m1bD1 ILE 46 HB -0.01 -0.01 0.08 -0.04 1.89 1.90 3m1bD1 ILE 46 HG12 0.02 0.05 0.05 -0.04 1.49 1.57 3m1bD1 ILE 46 HG13 -0.00 -0.05 -0.02 -0.04 1.21 1.09 3m1bD1 ILE 46 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.69 3m1bD1 ILE 46 HD13 0.03 -0.02 -0.17 -0.04 0.88 0.67 3m1bD1 GLU 47 H -0.00 0.17 0.29 -0.55 8.60 8.51 3m1bD1 GLU 47 HA -0.00 0.08 0.33 -0.75 4.29 3.94 3m1bD1 GLU 47 HB2 -0.00 -0.08 0.15 -0.04 2.09 2.12 3m1bD1 GLU 47 HB3 -0.00 0.00 0.08 -0.04 1.99 2.03 3m1bD1 GLU 47 HG2 -0.01 0.21 0.23 -0.04 2.34 2.73 3m1bD1 GLU 47 HG3 -0.00 -0.04 0.09 -0.04 2.34 2.35 3m1bD1 LYS 48 H -0.01 0.05 -0.06 -0.55 8.42 7.85 3m1bD1 LYS 48 HA -0.01 0.13 0.51 -0.75 4.32 4.19 3m1bD1 VAL 49 H -0.01 0.56 0.14 -0.55 8.24 8.38 3m1bD1 VAL 49 HA -0.08 0.09 1.00 -0.75 4.13 4.38 3m1bD1 VAL 49 HB 0.04 0.11 0.09 -0.04 2.12 2.33 3m1bD1 VAL 49 HG13 0.17 -0.01 -0.17 -0.04 0.97 0.92 3m1bD1 VAL 49 HG23 -0.02 -0.07 -0.19 -0.04 0.95 0.64 3m1bD1 GLU 50 H -0.29 0.22 0.30 -0.55 8.60 8.28 3m1bD1 GLU 50 HA -0.17 0.11 0.80 -0.75 4.29 4.28 3m1bD1 GLU 50 HB2 -1.29 0.02 0.08 -0.04 2.09 0.85 3m1bD1 GLU 50 HB3 -0.32 -0.01 0.10 -0.04 1.99 1.72 3m1bD1 GLU 50 HG2 -0.04 -0.01 0.02 -0.04 2.34 2.27 3m1bD1 GLU 50 HG3 -0.11 0.00 -0.04 -0.04 2.34 2.15 3m1bD1 HIS 51 H -0.22 0.25 0.24 -0.55 8.41 8.14 3m1bD1 HIS 51 HA -0.34 0.18 0.97 -0.75 4.63 4.68 3m1bD1 HIS 51 HB2 -1.34 0.00 0.05 -0.04 3.26 1.93 3m1bD1 HIS 51 HB3 -1.04 -0.01 -0.09 -0.04 3.20 2.02 3m1bD1 HIS 51 HD2 -0.15 -0.03 0.12 -0.04 6.97 6.87 3m1bD1 HIS 51 HE1 -0.04 -0.09 -0.08 -0.04 7.75 7.49 3m1bD1 SER 52 H 0.10 0.57 0.30 -0.55 8.46 8.89 3m1bD1 SER 52 HA -0.14 0.07 0.68 -0.75 4.49 4.35 3m1bD1 SER 52 HB2 -0.01 -0.10 0.20 -0.04 3.95 3.99 3m1bD1 SER 52 HB3 0.08 -0.02 0.12 -0.04 3.93 4.07 3m1bD1 ASP 53 H -0.06 0.03 0.15 -0.55 8.40 7.98 3m1bD1 ASP 53 HA -0.01 0.09 0.37 -0.75 4.63 4.32 3m1bD1 ASP 53 HB2 -0.03 -0.04 0.03 -0.04 2.71 2.62 3m1bD1 ASP 53 HB3 -0.02 0.07 0.08 -0.04 2.70 2.79 3m1bD1 LEU 54 H 0.04 0.16 0.21 -0.55 8.37 8.22 3m1bD1 LEU 54 HA -0.01 0.35 1.06 -0.75 4.35 4.99 3m1bD1 LEU 54 HB2 0.12 0.03 0.07 -0.04 1.64 1.81 3m1bD1 LEU 54 HB3 0.04 -0.06 0.20 -0.04 1.64 1.77 3m1bD1 LEU 54 HG 0.12 0.08 0.06 -0.04 1.64 1.87 3m1bD1 LEU 54 HD13 0.20 -0.02 -0.03 -0.04 0.93 1.05 3m1bD1 LEU 54 HD23 -0.21 -0.03 -0.15 -0.04 0.89 0.46 3m1bD1 SER 55 H -0.41 0.33 0.20 -0.55 8.46 8.04 3m1bD1 SER 55 HA -0.04 0.16 0.74 -0.75 4.49 4.60 3m1bD1 SER 55 HB2 -0.27 -0.02 -0.10 -0.04 3.95 3.51 3m1bD1 SER 55 HB3 -0.43 0.08 0.12 -0.04 3.93 3.65 3m1bD1 PHE 56 H -0.54 0.20 0.14 -0.55 8.34 7.59 3m1bD1 PHE 56 HA 0.05 0.29 0.50 -0.75 4.62 4.70 3m1bD1 PHE 56 HB2 -0.06 -0.24 -0.05 -0.04 3.15 2.76 3m1bD1 PHE 56 HB3 -0.15 0.10 -0.36 -0.04 3.06 2.60 3m1bD1 PHE 56 HD2 0.11 0.08 -0.21 -0.04 7.28 7.21 3m1bD1 PHE 56 HE2 0.14 0.02 -0.07 -0.04 7.38 7.43 3m1bD1 PHE 56 HZ 0.26 0.01 -0.04 -0.04 7.32 7.51 3m1bD1 SER 57 H 0.27 -0.02 0.17 -0.55 8.46 8.33 3m1bD1 SER 57 HA 0.07 0.29 0.87 -0.75 4.49 4.96 3m1bD1 SER 57 HB2 -0.04 -0.10 0.19 -0.04 3.95 3.97 3m1bD1 SER 57 HB3 0.04 0.13 -0.07 -0.04 3.93 3.99 3m1bD1 LYS 58 H -0.10 0.22 0.14 -0.55 8.42 8.13 3m1bD1 LYS 58 HA -0.38 0.11 0.29 -0.75 4.32 3.59 3m1bD1 LYS 58 HB2 -0.13 0.03 0.06 -0.04 1.87 1.78 3m1bD1 LYS 58 HB3 -0.17 0.06 0.17 -0.04 1.79 1.80 3m1bD1 ASP 59 H -0.20 -0.10 -0.91 -0.55 8.40 6.64 3m1bD1 ASP 59 HA -0.22 0.23 0.78 -0.75 4.63 4.66 3m1bD1 ASP 59 HB2 -0.02 0.08 0.05 -0.04 2.71 2.77 3m1bD1 ASP 59 HB3 -0.07 0.01 -0.09 -0.04 2.70 2.50 3m1bD1 TRP 60 H -0.42 0.65 0.12 -0.55 7.97 7.78 3m1bD1 TRP 60 HA -0.24 -0.00 0.35 -0.75 4.62 3.97 3m1bD1 TRP 60 HB2 -0.26 0.13 0.31 -0.04 3.23 3.37 3m1bD1 TRP 60 HB3 -0.49 -0.04 0.14 -0.04 3.23 2.80 3m1bD1 TRP 60 HD1 -0.11 0.19 -0.28 -0.04 7.22 6.98 3m1bD1 TRP 60 HE1 -0.06 0.01 -0.09 -0.04 10.20 10.01 3m1bD1 TRP 60 HE3 -0.87 -0.03 -0.02 -0.04 7.59 6.64 3m1bD1 TRP 60 HZ2 -0.02 -0.00 -0.04 -0.04 7.44 7.33 3m1bD1 TRP 60 HZ3 0.01 -0.02 -0.04 -0.04 7.13 7.04 3m1bD1 TRP 60 HH2 0.02 -0.02 -0.03 -0.04 7.19 7.12 3m1bD1 SER 61 H 0.02 -0.13 -0.03 -0.55 8.46 7.78 3m1bD1 SER 61 HA -0.15 0.35 1.01 -0.75 4.49 4.95 3m1bD1 SER 61 HB2 0.01 0.26 -0.26 -0.04 3.95 3.91 3m1bD1 SER 61 HB3 -0.00 -0.06 -0.17 -0.04 3.93 3.65 3m1bD1 PHE 62 H -0.40 0.32 0.14 -0.55 8.34 7.84 3m1bD1 PHE 62 HA -0.03 0.33 0.55 -0.75 4.62 4.71 3m1bD1 PHE 62 HB2 -0.42 -0.03 -0.07 -0.04 3.15 2.59 3m1bD1 PHE 62 HB3 -0.07 0.03 0.09 -0.04 3.06 3.07 3m1bD1 PHE 62 HD2 0.21 0.10 -0.21 -0.04 7.28 7.34 3m1bD1 PHE 62 HE2 -0.05 -0.06 -0.01 -0.04 7.38 7.22 3m1bD1 PHE 62 HZ 0.05 0.00 0.01 -0.04 7.32 7.35 3m1bD1 TYR 63 H -0.24 0.43 0.34 -0.55 8.29 8.27 3m1bD1 TYR 63 HA -0.36 0.22 0.69 -0.75 4.56 4.36 3m1bD1 TYR 63 HB2 0.07 0.07 0.13 -0.04 3.06 3.30 3m1bD1 TYR 63 HB3 -0.08 -0.08 0.11 -0.04 2.98 2.89 3m1bD1 TYR 63 HD2 0.23 0.08 -0.25 -0.04 7.15 7.17 3m1bD1 TYR 63 HE2 0.02 0.14 -0.26 -0.04 6.85 6.71 3m1bD1 LEU 64 H 0.23 0.59 0.35 -0.55 8.37 8.99 3m1bD1 LEU 64 HA 0.24 0.27 0.97 -0.75 4.35 5.07 3m1bD1 LEU 64 HB2 0.45 -0.05 -0.23 -0.04 1.64 1.77 3m1bD1 LEU 64 HB3 0.38 -0.05 -0.05 -0.04 1.64 1.89 3m1bD1 LEU 64 HG 0.22 0.10 -0.05 -0.04 1.64 1.86 3m1bD1 LEU 64 HD13 0.26 -0.01 -0.10 -0.04 0.93 1.04 3m1bD1 LEU 64 HD23 0.27 -0.02 -0.15 -0.04 0.89 0.95 3m1bD1 LEU 65 H 0.24 0.33 0.09 -0.55 8.37 8.48 3m1bD1 LEU 65 HA 0.38 0.20 1.10 -0.75 4.35 5.28 3m1bD1 LEU 65 HB2 0.25 -0.00 -0.06 -0.04 1.64 1.80 3m1bD1 LEU 65 HB3 0.17 -0.06 0.15 -0.04 1.64 1.86 3m1bD1 LEU 65 HG 0.17 -0.04 -0.23 -0.04 1.64 1.50 3m1bD1 LEU 65 HD13 0.19 0.04 -0.20 -0.04 0.93 0.93 3m1bD1 LEU 65 HD23 -0.03 -0.00 -0.09 -0.04 0.89 0.72 3m1bD1 TYR 66 H 0.37 0.66 0.27 -0.55 8.29 9.05 3m1bD1 TYR 66 HA 0.13 0.18 1.00 -0.75 4.56 5.12 3m1bD1 TYR 66 HB2 0.06 0.17 0.23 -0.04 3.06 3.48 3m1bD1 TYR 66 HB3 0.01 -0.07 0.00 -0.04 2.98 2.89 3m1bD1 TYR 66 HD2 0.04 -0.00 -0.11 -0.04 7.15 7.03 3m1bD1 TYR 66 HE2 -0.05 0.02 -0.06 -0.04 6.85 6.72 3m1bD1 TYR 67 H -0.12 0.81 0.34 -0.55 8.29 8.76 3m1bD1 TYR 67 HA 0.03 0.21 1.00 -0.75 4.56 5.05 3m1bD1 TYR 67 HB2 0.20 -0.01 -0.01 -0.04 3.06 3.19 3m1bD1 TYR 67 HB3 0.09 -0.04 -0.33 -0.04 2.98 2.65 3m1bD1 TYR 67 HD2 0.27 0.04 -0.25 -0.04 7.15 7.17 3m1bD1 TYR 67 HE2 0.10 -0.02 -0.15 -0.04 6.85 6.75 3m1bD1 THR 68 H 0.09 0.66 0.39 -0.55 8.28 8.88 3m1bD1 THR 68 HA -0.17 0.04 0.66 -0.75 4.39 4.17 3m1bD1 THR 68 HB -0.11 0.07 0.13 -0.04 4.32 4.36 3m1bD1 THR 68 HG23 -0.12 -0.04 -0.14 -0.04 1.22 0.88 3m1bD1 GLU 69 H -0.48 0.15 0.24 -0.55 8.60 7.97 3m1bD1 GLU 69 HA -0.91 0.22 0.95 -0.75 4.29 3.80 3m1bD1 GLU 69 HB2 -0.71 -0.03 0.18 -0.04 2.09 1.50 3m1bD1 GLU 69 HB3 -0.24 -0.01 0.18 -0.04 1.99 1.87 3m1bD1 GLU 69 HG2 -0.10 -0.06 -0.08 -0.04 2.34 2.06 3m1bD1 GLU 69 HG3 -0.15 0.25 0.23 -0.04 2.34 2.63 3m1bD1 PHE 70 H -0.06 0.66 0.28 -0.55 8.34 8.67 3m1bD1 PHE 70 HA -0.06 0.09 0.47 -0.75 4.62 4.37 3m1bD1 PHE 70 HB2 -0.03 -0.04 0.00 -0.04 3.15 3.05 3m1bD1 PHE 70 HB3 -0.15 0.10 -0.40 -0.04 3.06 2.58 3m1bD1 PHE 70 HD2 -0.33 -0.02 -0.29 -0.04 7.28 6.60 3m1bD1 PHE 70 HE2 -0.24 0.06 -0.43 -0.04 7.38 6.73 3m1bD1 PHE 70 HZ -0.38 -0.00 -0.12 -0.04 7.32 6.77 3m1bD1 THR 71 H 0.06 0.19 0.01 -0.55 8.28 7.98 3m1bD1 THR 71 HA -0.36 0.31 0.84 -0.75 4.39 4.44 3m1bD1 THR 71 HB -0.00 0.01 0.11 -0.04 4.32 4.39 3m1bD1 THR 71 HG23 -0.04 0.01 -0.22 -0.04 1.22 0.93 3m1bD1 PRO 72 HA 0.34 -0.02 0.24 -0.51 4.44 4.50 3m1bD1 PRO 72 HB2 0.06 -0.03 -0.25 -0.04 2.28 2.02 3m1bD1 PRO 72 HB3 0.24 0.05 -0.14 -0.04 2.02 2.12 3m1bD1 PRO 72 HG2 -0.05 0.11 -0.16 -0.04 2.03 1.88 3m1bD1 PRO 72 HG3 0.06 -0.01 -0.08 -0.04 2.03 1.96 3m1bD1 PRO 72 HD2 -0.40 0.39 0.12 -0.04 3.68 3.76 3m1bD1 PRO 72 HD3 -1.60 0.10 -0.20 -0.04 3.65 1.91 3m1bD1 THR 73 H 0.37 0.24 0.16 -0.55 8.28 8.50 3m1bD1 THR 73 HA 0.10 0.13 0.68 -0.75 4.39 4.54 3m1bD1 THR 73 HB 0.13 -0.11 0.13 -0.04 4.32 4.44 3m1bD1 THR 73 HG23 0.06 -0.03 0.07 -0.04 1.22 1.28 3m1bD1 GLU 74 H 0.06 0.18 0.11 -0.55 8.60 8.41 3m1bD1 GLU 74 HA 0.06 0.10 0.25 -0.75 4.29 3.95 3m1bD1 GLU 74 HB2 0.03 -0.01 0.11 -0.04 2.09 2.19 3m1bD1 GLU 74 HB3 0.03 -0.01 0.06 -0.04 1.99 2.03 3m1bD1 GLU 74 HG2 0.01 0.00 0.01 -0.04 2.34 2.32 3m1bD1 GLU 74 HG3 0.02 0.05 -0.03 -0.04 2.34 2.34 3m1bD1 LYS 75 H 0.05 -0.08 -0.30 -0.55 8.42 7.54 3m1bD1 LYS 75 HA 0.02 0.16 0.64 -0.75 4.32 4.39 3m1bD1 ASP 76 H 0.07 -0.06 -0.10 -0.55 8.40 7.76 3m1bD1 ASP 76 HA -0.05 0.03 0.25 -0.75 4.63 4.11 3m1bD1 ASP 76 HB2 0.13 -0.01 0.09 -0.04 2.71 2.88 3m1bD1 ASP 76 HB3 -0.29 -0.04 -0.03 -0.04 2.70 2.31 3m1bD1 GLU 77 H -0.14 0.11 0.15 -0.55 8.60 8.18 3m1bD1 GLU 77 HA 0.08 0.22 0.95 -0.75 4.29 4.77 3m1bD1 TYR 78 H 0.41 0.26 0.11 -0.55 8.29 8.52 3m1bD1 TYR 78 HA 0.07 0.06 0.76 -0.75 4.56 4.70 3m1bD1 TYR 78 HB2 0.52 0.03 0.08 -0.04 3.06 3.65 3m1bD1 TYR 78 HB3 0.01 0.02 -0.07 -0.04 2.98 2.90 3m1bD1 TYR 78 HD2 0.13 0.07 -0.11 -0.04 7.15 7.20 3m1bD1 TYR 78 HE2 0.20 -0.00 -0.09 -0.04 6.85 6.91 3m1bD1 ALA 79 H 0.08 0.37 0.27 -0.55 8.40 8.58 3m1bD1 ALA 79 HA 0.13 0.04 0.99 -0.75 4.34 4.74 3m1bD1 ALA 79 HB3 0.04 0.03 -0.13 -0.04 1.41 1.31 3m1bD1 CYS 80 H 0.05 0.93 0.36 -0.55 8.50 9.29 3m1bD1 CYS 80 HA -0.02 0.12 1.08 -0.75 4.58 5.01 3m1bD1 CYS 80 HB2 -0.03 -0.07 -0.05 -0.04 2.97 2.78 3m1bD1 CYS 80 HB3 -0.00 0.04 0.03 -0.04 2.97 3.00 3m1bD1 ARG 81 H -0.06 0.75 0.37 -0.55 8.46 8.97 3m1bD1 ARG 81 HA -0.02 0.25 1.06 -0.75 4.34 4.87 3m1bD1 ARG 81 HB2 -0.02 -0.09 -0.23 -0.04 1.90 1.52 3m1bD1 ARG 81 HB3 -0.05 -0.04 -0.02 -0.04 1.80 1.65 3m1bD1 ARG 81 HG2 -0.02 0.31 -0.27 -0.04 1.67 1.64 3m1bD1 ARG 81 HG3 -0.02 -0.04 -0.22 -0.04 1.67 1.34 3m1bD1 ARG 81 HD2 -0.05 -0.05 -0.43 -0.04 3.22 2.64 3m1bD1 ARG 81 HD3 -0.03 -0.00 -0.25 -0.04 3.22 2.89 3m1bD1 VAL 82 H -0.03 0.89 0.31 -0.55 8.24 8.87 3m1bD1 VAL 82 HA -0.09 0.16 1.04 -0.75 4.13 4.49 3m1bD1 VAL 82 HB -0.03 -0.01 -0.01 -0.04 2.12 2.04 3m1bD1 VAL 82 HG13 -0.07 -0.00 -0.15 -0.04 0.97 0.71 3m1bD1 VAL 82 HG23 -0.05 -0.02 -0.31 -0.04 0.95 0.53 3m1bD1 ASN 83 H -0.07 0.72 0.28 -0.55 8.53 8.92 3m1bD1 ASN 83 HA -0.01 0.10 0.76 -0.75 4.76 4.85 3m1bD1 ASN 83 HB2 -0.04 -0.03 -0.08 -0.04 2.88 2.69 3m1bD1 ASN 83 HB3 -0.05 -0.04 0.07 -0.04 2.79 2.73 3m1bD1 ASN 83 HD21 -0.03 0.04 -0.21 -0.04 7.03 6.80 3m1bD1 ASN 83 HD22 -0.04 -0.06 -0.12 -0.04 7.74 7.48 3m1bD1 HIS 84 H 0.05 0.20 0.12 -0.55 8.41 8.24 3m1bD1 HIS 84 HA -0.12 0.22 0.92 -0.75 4.63 4.89 3m1bD1 HIS 84 HB2 -0.14 -0.01 -0.05 -0.04 3.26 3.02 3m1bD1 HIS 84 HB3 -0.05 -0.01 -0.02 -0.04 3.20 3.08 3m1bD1 HIS 84 HD2 -0.27 0.14 0.12 -0.04 6.97 6.92 3m1bD1 HIS 84 HE1 0.11 0.18 -0.48 -0.04 7.75 7.52 3m1bD1 VAL 85 H -0.92 0.30 0.16 -0.55 8.24 7.23 3m1bD1 VAL 85 HA -0.16 0.11 0.34 -0.75 4.13 3.66 3m1bD1 VAL 85 HB -0.16 0.01 0.12 -0.04 2.12 2.05 3m1bD1 VAL 85 HG13 -0.26 0.04 0.06 -0.04 0.97 0.77 3m1bD1 VAL 85 HG23 -0.35 0.01 -0.05 -0.04 0.95 0.51 3m1bD1 THR 86 H -0.18 0.02 -0.36 -0.55 8.28 7.21 3m1bD1 THR 86 HA -0.00 0.19 0.67 -0.75 4.39 4.49 3m1bD1 THR 86 HB 0.09 0.01 0.13 -0.04 4.32 4.51 3m1bD1 THR 86 HG23 0.09 0.01 -0.08 -0.04 1.22 1.19 3m1bD1 LEU 87 H -0.02 0.42 -0.48 -0.55 8.37 7.74 3m1bD1 LEU 87 HA 0.02 0.13 0.93 -0.75 4.35 4.68 3m1bD1 LEU 87 HB2 0.01 0.14 0.09 -0.04 1.64 1.83 3m1bD1 LEU 87 HB3 0.01 -0.07 0.20 -0.04 1.64 1.75 3m1bD1 LEU 87 HG 0.08 -0.12 -0.13 -0.04 1.64 1.43 3m1bD1 LEU 87 HD13 0.02 -0.04 0.09 -0.04 0.93 0.96 3m1bD1 LEU 87 HD23 0.06 0.07 -0.13 -0.04 0.89 0.85 3m1bD1 SER 88 H 0.01 0.10 0.17 -0.55 8.46 8.19 3m1bD1 SER 88 HA -0.01 0.19 0.76 -0.75 4.49 4.68 3m1bD1 SER 88 HB2 0.00 -0.03 0.06 -0.04 3.95 3.95 3m1bD1 SER 88 HB3 -0.00 0.00 0.08 -0.04 3.93 3.97 3m1bD1 GLN 89 H 0.00 0.05 0.06 -0.55 8.47 8.04 3m1bD1 GLN 89 HA -0.01 0.23 0.77 -0.75 4.36 4.60 3m1bD1 GLN 89 HB2 -0.00 0.09 -0.00 -0.04 2.15 2.19 3m1bD1 GLN 89 HB3 -0.00 -0.05 -0.17 -0.04 2.02 1.76 3m1bD1 GLN 89 HG2 0.00 -0.12 -0.13 -0.04 2.40 2.11 3m1bD1 GLN 89 HG3 -0.00 0.13 -0.81 -0.04 2.39 1.68 3m1bD1 GLN 89 HE21 0.01 0.02 -0.01 -0.04 6.97 6.95 3m1bD1 GLN 89 HE22 0.01 -0.04 -0.01 -0.04 7.69 7.61 3m1bD1 PRO 90 HA -0.02 0.20 0.91 -0.51 4.44 5.02 3m1bD1 PRO 90 HB2 -0.02 0.01 -0.07 -0.04 2.28 2.15 3m1bD1 PRO 90 HB3 -0.03 0.00 -0.00 -0.04 2.02 1.95 3m1bD1 PRO 90 HG2 -0.02 0.01 0.08 -0.04 2.03 2.07 3m1bD1 PRO 90 HG3 -0.02 0.03 0.02 -0.04 2.03 2.02 3m1bD1 PRO 90 HD2 -0.01 0.07 0.18 -0.04 3.68 3.88 3m1bD1 PRO 90 HD3 -0.02 0.15 0.04 -0.04 3.65 3.78 3m1bD1 LYS 91 H -0.01 0.34 0.22 -0.55 8.42 8.42 3m1bD1 LYS 91 HA 0.00 0.05 0.51 -0.75 4.32 4.13 3m1bD1 LYS 91 HB2 0.01 -0.01 0.10 -0.04 1.87 1.93 3m1bD1 LYS 91 HB3 0.00 -0.02 0.08 -0.04 1.79 1.81 3m1bD1 ILE 92 H 0.01 0.19 0.21 -0.55 8.25 8.11 3m1bD1 ILE 92 HA -0.00 0.21 1.13 -0.75 4.18 4.76 3m1bD1 ILE 92 HB 0.01 -0.03 -0.01 -0.04 1.89 1.81 3m1bD1 ILE 92 HG12 -0.01 -0.02 -0.12 -0.04 1.49 1.30 3m1bD1 ILE 92 HG13 -0.01 0.07 -0.48 -0.04 1.21 0.75 3m1bD1 ILE 92 HG23 0.00 -0.02 -0.21 -0.04 0.93 0.66 3m1bD1 ILE 92 HD13 -0.00 -0.01 0.05 -0.04 0.88 0.88 3m1bD1 VAL 93 H 0.02 1.01 0.36 -0.55 8.24 9.08 3m1bD1 VAL 93 HA 0.04 0.12 0.85 -0.75 4.13 4.39 3m1bD1 VAL 93 HB 0.05 -0.04 0.02 -0.04 2.12 2.10 3m1bD1 VAL 93 HG13 0.07 0.04 -0.04 -0.04 0.97 0.99 3m1bD1 VAL 93 HG23 0.03 0.01 -0.21 -0.04 0.95 0.74 3m1bD1 LYS 94 H 0.06 0.17 0.11 -0.55 8.42 8.21 3m1bD1 LYS 94 HA 0.10 -0.04 0.72 -0.75 4.32 4.35 3m1bD1 LYS 94 HB2 0.05 -0.02 0.08 -0.04 1.87 1.94 3m1bD1 LYS 94 HB3 0.07 0.15 -0.05 -0.04 1.79 1.92 3m1bD1 TRP 95 H 0.30 0.65 0.39 -0.55 7.97 8.77 3m1bD1 TRP 95 HA 0.04 0.06 0.49 -0.75 4.62 4.46 3m1bD1 TRP 95 HB2 0.01 -0.05 -0.09 -0.04 3.23 3.06 3m1bD1 TRP 95 HB3 0.08 0.00 0.06 -0.04 3.23 3.33 3m1bD1 TRP 95 HD1 0.05 0.15 -0.17 -0.04 7.22 7.22 3m1bD1 TRP 95 HE1 0.10 -0.11 -0.09 -0.04 10.20 10.06 3m1bD1 TRP 95 HE3 0.00 -0.04 -0.09 -0.04 7.59 7.43 3m1bD1 TRP 95 HZ2 0.13 -0.08 0.01 -0.04 7.44 7.45 3m1bD1 TRP 95 HZ3 0.07 -0.02 -0.10 -0.04 7.13 7.04 3m1bD1 TRP 95 HH2 0.24 -0.00 -0.04 -0.04 7.19 7.35 3m1bD1 ASP 96 H 0.04 0.24 0.15 -0.55 8.40 8.29 3m1bD1 ASP 96 HA -0.41 0.13 0.74 -0.75 4.63 4.34 3m1bD1 ASP 96 HB2 -0.09 0.02 0.05 -0.04 2.71 2.65 3m1bD1 ASP 96 HB3 -0.04 -0.02 0.12 -0.04 2.70 2.71 3m1bD1 ARG 97 H -0.95 0.16 -0.00 -0.55 8.46 7.11 3m1bD1 ARG 97 HA -0.40 -0.04 0.56 -0.75 4.34 3.70 3m1bD1 ARG 97 HB2 -0.15 -0.06 0.09 -0.04 1.90 1.75 3m1bD1 ARG 97 HB3 -1.08 -0.01 0.07 -0.04 1.80 0.75 3m1bD1 ARG 97 HG2 -0.43 0.02 0.07 -0.04 1.67 1.30 3m1bD1 ARG 97 HG3 -0.22 0.05 -0.05 -0.04 1.67 1.41 3m1bD1 ARG 97 HD2 -0.09 0.03 -0.01 -0.04 3.22 3.10 3m1bD1 ARG 97 HD3 -0.06 0.05 0.01 -0.04 3.22 3.17 3m1bD1 ASP 98 H 0.11 -0.00 0.16 -0.55 8.40 8.12 3m1bD1 ASP 98 HA 0.07 -0.03 0.36 -0.75 4.63 4.28 3m1bD1 ASP 98 HB2 -0.03 0.31 0.42 -0.04 2.71 3.37 3m1bD1 ASP 98 HB3 0.01 0.00 0.22 -0.04 2.70 2.89 3m1bD1 MET 99 H 0.19 -0.07 0.06 -0.55 8.47 8.10 3m1bD1 MET 99 HA 0.09 0.10 0.24 -0.75 4.52 4.21 3m1bD1 MET 99 HB2 0.06 0.15 -0.13 -0.04 2.15 2.19 3m1bD1 MET 99 HB3 0.21 0.19 0.09 -0.04 2.03 2.48 3m1bD1 MET 99 HG2 0.15 -0.01 0.11 -0.04 2.63 2.85 3m1bD1 MET 99 HG3 0.17 -0.05 0.12 -0.04 2.56 2.75 3m1bD1 MET 99 HE3 0.08 -0.01 0.05 -0.04 2.10 2.17