============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 2 1.000 8.731 43.747 -4.385 -99.200 -91.000 TYR 65 0.840 1.014 48.434 -9.458 -99.200 -91.000 TYR 71 0.840 -6.705 49.644 -9.104 -99.200 -91.000 HIS 77 0.900 -11.445 42.148 -15.219 -99.200 -91.000 TRP 92 1.040 6.033 50.625 6.801 -99.200 -91.000 TRP6 92 1.020 6.508 48.563 5.754 -99.200 -91.000 TYR 94 0.840 0.753 52.622 -2.985 -99.200 -91.000 PHE 99 1.000 2.898 50.349 3.282 -99.200 -91.000 TYR 100 0.840 9.779 52.724 -0.899 -99.200 -91.000 TRP 107 1.040 8.394 46.579 11.554 -99.200 -91.000 TRP6 107 1.020 6.448 46.048 10.318 -99.200 -91.000 HIS 110 0.900 0.022 41.837 12.819 -99.200 -91.000 TYR 127 0.840 -15.102 44.948 -5.266 -99.200 -91.000 TYR 135 0.840 15.878 42.470 -1.341 -99.200 -91.000 TRP 136 1.040 12.978 51.197 -2.475 -99.200 -91.000 TRP6 136 1.020 11.527 51.375 -4.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bcmC1 THR 1 HA -0.50 -0.09 0.19 -0.75 4.39 3.24 2bcmC1 THR 1 HB -0.33 -0.03 0.03 -0.04 4.32 3.95 2bcmC1 THR 1 HG23 -0.39 0.01 -0.03 -0.04 1.22 0.77 2bcmC1 PHE 2 H 0.04 0.08 0.07 -0.55 8.34 7.99 2bcmC1 PHE 2 HA -0.00 0.24 0.72 -0.75 4.62 4.82 2bcmC1 PHE 2 HB2 0.22 0.01 -0.06 -0.04 3.15 3.27 2bcmC1 PHE 2 HB3 0.04 -0.04 0.04 -0.04 3.06 3.06 2bcmC1 PHE 2 HD2 0.09 -0.02 -0.32 -0.04 7.28 6.99 2bcmC1 PHE 2 HE2 0.07 -0.02 -0.43 -0.04 7.38 6.95 2bcmC1 PHE 2 HZ 0.05 0.09 -0.69 -0.04 7.32 6.73 2bcmC1 GLN 3 H -0.83 0.78 0.30 -0.55 8.47 8.17 2bcmC1 GLN 3 HA -0.44 0.11 0.82 -0.75 4.36 4.10 2bcmC1 GLN 3 HB2 -0.44 0.01 -0.03 -0.04 2.15 1.65 2bcmC1 GLN 3 HB3 -1.15 0.03 0.08 -0.04 2.02 0.94 2bcmC1 GLN 3 HG2 -0.45 -0.04 -0.09 -0.04 2.40 1.78 2bcmC1 GLN 3 HG3 -0.68 0.02 -0.45 -0.04 2.39 1.24 2bcmC1 GLN 3 HE21 -0.10 -0.10 0.03 -0.04 6.97 6.76 2bcmC1 GLN 3 HE22 -0.16 0.37 0.02 -0.04 7.69 7.87 2bcmC1 ALA 4 H -0.30 0.13 0.06 -0.55 8.40 7.73 2bcmC1 ALA 4 HA -0.28 0.12 0.35 -0.75 4.34 3.77 2bcmC1 ALA 4 HB3 0.09 -0.00 0.03 -0.04 1.41 1.48 2bcmC1 SER 5 H -0.02 0.64 0.32 -0.55 8.46 8.84 2bcmC1 SER 5 HA 0.01 -0.01 0.49 -0.75 4.49 4.23 2bcmC1 SER 5 HB2 -0.02 0.14 -0.08 -0.04 3.95 3.95 2bcmC1 SER 5 HB3 0.08 -0.05 0.03 -0.04 3.93 3.94 2bcmC1 GLY 6 H 0.06 0.22 0.18 -0.55 8.43 8.33 2bcmC1 GLY 6 HA2 0.07 -0.00 0.34 -0.51 4.01 3.91 2bcmC1 GLY 6 HA3 0.10 0.15 0.84 -0.51 4.01 4.59 2bcmC1 THR 7 H 0.09 0.14 0.23 -0.55 8.28 8.20 2bcmC1 THR 7 HA 0.06 0.21 0.81 -0.75 4.39 4.72 2bcmC1 THR 7 HB 0.05 0.03 0.14 -0.04 4.32 4.50 2bcmC1 THR 7 HG23 0.04 0.00 -0.04 -0.04 1.22 1.18 2bcmC1 THR 8 H 0.05 0.18 0.22 -0.55 8.28 8.18 2bcmC1 THR 8 HA 0.06 0.34 1.12 -0.75 4.39 5.16 2bcmC1 THR 8 HB 0.04 -0.03 0.09 -0.04 4.32 4.37 2bcmC1 THR 8 HG23 0.04 -0.00 -0.28 -0.04 1.22 0.93 2bcmC1 GLY 9 H 0.04 0.73 0.36 -0.55 8.43 9.02 2bcmC1 GLY 9 HA2 0.03 0.12 0.98 -0.51 4.01 4.62 2bcmC1 GLY 9 HA3 0.03 0.04 0.36 -0.51 4.01 3.92 2bcmC1 ILE 10 H 0.02 0.16 0.19 -0.55 8.25 8.07 2bcmC1 ILE 10 HA 0.02 0.25 1.01 -0.75 4.18 4.70 2bcmC1 ILE 10 HB 0.02 0.00 0.01 -0.04 1.89 1.88 2bcmC1 ILE 10 HG12 0.02 0.00 0.10 -0.04 1.49 1.56 2bcmC1 ILE 10 HG13 0.01 -0.00 -0.29 -0.04 1.21 0.89 2bcmC1 ILE 10 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 2bcmC1 ILE 10 HD13 0.01 0.00 -0.03 -0.04 0.88 0.83 2bcmC1 THR 11 H 0.01 0.69 0.36 -0.55 8.28 8.79 2bcmC1 THR 11 HA 0.01 0.13 0.83 -0.75 4.39 4.61 2bcmC1 THR 11 HB -0.01 -0.02 0.09 -0.04 4.32 4.34 2bcmC1 THR 11 HG23 -0.01 -0.00 -0.22 -0.04 1.22 0.94 2bcmC1 THR 12 H 0.01 0.21 0.15 -0.55 8.28 8.11 2bcmC1 THR 12 HA 0.04 0.33 1.06 -0.75 4.39 5.07 2bcmC1 THR 12 HB 0.02 -0.04 0.09 -0.04 4.32 4.34 2bcmC1 THR 12 HG23 0.03 0.01 -0.12 -0.04 1.22 1.10 2bcmC1 LEU 13 H 0.07 0.73 0.29 -0.55 8.37 8.91 2bcmC1 LEU 13 HA 0.02 0.23 0.63 -0.75 4.35 4.47 2bcmC1 LEU 13 HB2 -0.01 0.01 -0.14 -0.04 1.64 1.47 2bcmC1 LEU 13 HB3 0.01 -0.05 -0.02 -0.04 1.64 1.54 2bcmC1 LEU 13 HG -0.03 -0.02 -0.55 -0.04 1.64 1.01 2bcmC1 LEU 13 HD13 -0.03 0.03 -0.29 -0.04 0.93 0.60 2bcmC1 LEU 13 HD23 -0.12 -0.01 -0.21 -0.04 0.89 0.51 2bcmC1 THR 14 H 0.03 0.74 0.24 -0.55 8.28 8.74 2bcmC1 THR 14 HA 0.11 0.22 0.96 -0.75 4.39 4.92 2bcmC1 THR 14 HB 0.02 0.02 0.12 -0.04 4.32 4.44 2bcmC1 THR 14 HG23 0.03 -0.02 -0.20 -0.04 1.22 0.99 2bcmC1 VAL 15 H 0.18 0.60 0.28 -0.55 8.24 8.75 2bcmC1 VAL 15 HA -0.00 0.30 0.76 -0.75 4.13 4.43 2bcmC1 VAL 15 HB 0.20 -0.01 0.16 -0.04 2.12 2.43 2bcmC1 VAL 15 HG13 0.00 0.01 -0.25 -0.04 0.97 0.70 2bcmC1 VAL 15 HG23 -0.24 0.01 -0.12 -0.04 0.95 0.55 2bcmC1 THR 16 H 0.01 0.53 0.24 -0.55 8.28 8.50 2bcmC1 THR 16 HA 0.02 0.12 0.90 -0.75 4.39 4.68 2bcmC1 THR 16 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 2bcmC1 THR 16 HG23 0.01 0.03 -0.25 -0.04 1.22 0.97 2bcmC1 GLU 17 H 0.01 0.14 0.13 -0.55 8.60 8.33 2bcmC1 GLU 17 HA 0.00 0.08 0.73 -0.75 4.29 4.35 2bcmC1 GLU 17 HB2 0.00 0.17 0.11 -0.04 2.09 2.33 2bcmC1 GLU 17 HB3 0.00 -0.10 0.22 -0.04 1.99 2.07 2bcmC1 GLU 17 HG2 0.01 -0.03 0.09 -0.04 2.34 2.37 2bcmC1 GLU 17 HG3 0.00 0.04 0.08 -0.04 2.34 2.42 2bcmC1 GLU 18 H -0.00 0.11 0.13 -0.55 8.60 8.30 2bcmC1 GLU 18 HA -0.00 0.06 0.34 -0.75 4.29 3.93 2bcmC1 GLU 18 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 2bcmC1 GLU 18 HB3 -0.00 -0.03 0.14 -0.04 1.99 2.05 2bcmC1 GLU 18 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 2bcmC1 GLU 18 HG3 -0.00 0.03 -0.27 -0.04 2.34 2.06 2bcmC1 CYS 19 H -0.00 0.01 -0.06 -0.55 8.50 7.91 2bcmC1 CYS 19 HA -0.00 0.14 0.79 -0.75 4.58 4.76 2bcmC1 CYS 19 HB2 -0.00 0.02 0.07 -0.04 2.97 3.02 2bcmC1 CYS 19 HB3 -0.00 -0.06 0.12 -0.04 2.97 2.98 2bcmC1 ARG 20 H -0.00 0.28 0.13 -0.55 8.46 8.31 2bcmC1 ARG 20 HA 0.00 0.11 0.70 -0.75 4.34 4.40 2bcmC1 ARG 20 HB2 0.00 -0.02 -0.05 -0.04 1.90 1.79 2bcmC1 ARG 20 HB3 0.00 0.13 -0.32 -0.04 1.80 1.57 2bcmC1 ARG 20 HG2 -0.00 -0.03 -0.26 -0.04 1.67 1.34 2bcmC1 ARG 20 HG3 -0.00 -0.01 -0.18 -0.04 1.67 1.44 2bcmC1 ARG 20 HD2 -0.00 0.12 -0.17 -0.04 3.22 3.13 2bcmC1 ARG 20 HD3 -0.00 -0.06 0.04 -0.04 3.22 3.16 2bcmC1 VAL 21 H 0.00 0.23 0.07 -0.55 8.24 7.99 2bcmC1 VAL 21 HA -0.00 0.15 0.91 -0.75 4.13 4.44 2bcmC1 VAL 21 HB 0.00 -0.02 0.06 -0.04 2.12 2.12 2bcmC1 VAL 21 HG13 -0.00 0.01 -0.17 -0.04 0.97 0.77 2bcmC1 VAL 21 HG23 -0.00 -0.01 -0.24 -0.04 0.95 0.67 2bcmC1 GLN 22 H -0.00 0.19 0.11 -0.55 8.47 8.23 2bcmC1 GLN 22 HA 0.00 0.11 0.67 -0.75 4.36 4.38 2bcmC1 GLN 22 HB2 -0.00 -0.02 0.12 -0.04 2.15 2.20 2bcmC1 GLN 22 HB3 0.00 0.07 -0.07 -0.04 2.02 1.98 2bcmC1 GLN 22 HG2 0.00 0.08 -0.03 -0.04 2.40 2.41 2bcmC1 GLN 22 HG3 0.00 -0.08 -0.17 -0.04 2.39 2.10 2bcmC1 GLN 22 HE21 -0.00 0.00 -0.00 -0.04 6.97 6.92 2bcmC1 GLN 22 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.59 2bcmC1 VAL 23 H 0.00 0.25 0.10 -0.55 8.24 8.04 2bcmC1 VAL 23 HA 0.00 0.12 0.81 -0.75 4.13 4.30 2bcmC1 VAL 23 HB 0.00 0.00 0.05 -0.04 2.12 2.14 2bcmC1 VAL 23 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 2bcmC1 VAL 23 HG23 0.00 0.03 -0.24 -0.04 0.95 0.70 2bcmC1 GLY 24 H 0.00 0.11 0.10 -0.55 8.43 8.10 2bcmC1 GLY 24 HA2 0.00 0.01 0.31 -0.51 4.01 3.82 2bcmC1 GLY 24 HA3 0.00 0.02 0.41 -0.51 4.01 3.93 2bcmC1 ASN 25 H 0.00 0.07 0.16 -0.55 8.53 8.22 2bcmC1 ASN 25 HA 0.00 -0.03 0.32 -0.75 4.76 4.30 2bcmC1 ASN 25 HB2 0.00 -0.00 0.11 -0.04 2.88 2.95 2bcmC1 ASN 25 HB3 0.00 0.09 -0.04 -0.04 2.79 2.80 2bcmC1 ASN 25 HD21 0.00 -0.00 0.03 -0.04 7.03 7.02 2bcmC1 ASN 25 HD22 0.00 0.02 0.02 -0.04 7.74 7.75 2bcmC1 VAL 26 H 0.00 0.06 0.15 -0.55 8.24 7.90 2bcmC1 VAL 26 HA 0.00 0.10 0.54 -0.75 4.13 4.01 2bcmC1 VAL 26 HB -0.00 -0.04 0.13 -0.04 2.12 2.17 2bcmC1 VAL 26 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 2bcmC1 VAL 26 HG23 -0.00 -0.00 0.05 -0.04 0.95 0.95 2bcmC1 THR 27 H 0.00 0.25 0.23 -0.55 8.28 8.21 2bcmC1 THR 27 HA 0.00 0.13 0.59 -0.75 4.39 4.36 2bcmC1 THR 27 HB 0.01 -0.01 0.10 -0.04 4.32 4.37 2bcmC1 THR 27 HG23 0.01 0.01 -0.19 -0.04 1.22 1.00 2bcmC1 ALA 28 H 0.00 0.20 0.18 -0.55 8.40 8.24 2bcmC1 ALA 28 HA -0.01 0.03 0.36 -0.75 4.34 3.97 2bcmC1 ALA 28 HB3 -0.01 0.05 0.18 -0.04 1.41 1.59 2bcmC1 THR 29 H -0.01 0.21 0.29 -0.55 8.28 8.22 2bcmC1 THR 29 HA 0.00 0.27 0.93 -0.75 4.39 4.83 2bcmC1 THR 29 HB 0.00 0.03 0.03 -0.04 4.32 4.33 2bcmC1 THR 29 HG23 0.01 0.02 -0.13 -0.04 1.22 1.07 2bcmC1 LEU 30 H -0.01 0.57 0.21 -0.55 8.37 8.60 2bcmC1 LEU 30 HA -0.02 0.09 0.49 -0.75 4.35 4.16 2bcmC1 LEU 30 HB2 -0.05 -0.04 -0.08 -0.04 1.64 1.43 2bcmC1 LEU 30 HB3 -0.04 0.06 -0.15 -0.04 1.64 1.48 2bcmC1 LEU 30 HG -0.03 0.03 -0.31 -0.04 1.64 1.29 2bcmC1 LEU 30 HD13 -0.05 0.03 -0.17 -0.04 0.93 0.69 2bcmC1 LEU 30 HD23 -0.03 0.01 0.08 -0.04 0.89 0.92 2bcmC1 ALA 31 H -0.01 0.13 0.05 -0.55 8.40 8.01 2bcmC1 ALA 31 HA -0.01 0.24 0.55 -0.75 4.34 4.37 2bcmC1 ALA 31 HB3 -0.01 0.00 -0.06 -0.04 1.41 1.30 2bcmC1 ARG 32 H -0.01 0.46 0.25 -0.55 8.46 8.61 2bcmC1 ARG 32 HA -0.03 0.12 0.30 -0.75 4.34 3.98 2bcmC1 ARG 32 HB2 -0.01 -0.17 0.15 -0.04 1.90 1.84 2bcmC1 ARG 32 HB3 -0.01 0.26 0.04 -0.04 1.80 2.04 2bcmC1 ARG 32 HG2 0.01 0.25 -0.06 -0.04 1.67 1.82 2bcmC1 ARG 32 HG3 0.01 0.05 0.02 -0.04 1.67 1.71 2bcmC1 ARG 32 HD2 0.01 -0.15 -0.03 -0.04 3.22 3.01 2bcmC1 ARG 32 HD3 0.00 -0.10 0.02 -0.04 3.22 3.10 2bcmC1 SER 33 H -0.01 0.03 -0.24 -0.55 8.46 7.69 2bcmC1 SER 33 HA -0.01 0.10 0.32 -0.75 4.49 4.15 2bcmC1 SER 33 HB2 -0.01 0.02 0.08 -0.04 3.95 4.00 2bcmC1 SER 33 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.92 2bcmC1 LYS 34 H -0.02 0.54 -0.64 -0.55 8.42 7.74 2bcmC1 LYS 34 HA -0.02 0.15 0.77 -0.75 4.32 4.46 2bcmC1 LYS 34 HB2 -0.03 0.10 0.03 -0.04 1.87 1.94 2bcmC1 LYS 34 HB3 -0.02 -0.00 0.15 -0.04 1.79 1.88 2bcmC1 LYS 34 HG2 -0.02 -0.12 -0.12 -0.04 1.46 1.16 2bcmC1 LYS 34 HG3 -0.02 -0.01 0.02 -0.04 1.46 1.41 2bcmC1 LYS 34 HD2 -0.02 0.02 -0.01 -0.04 1.69 1.65 2bcmC1 LYS 34 HD3 -0.02 0.11 -0.25 -0.04 1.68 1.49 2bcmC1 LYS 34 HE2 -0.01 0.02 -0.07 -0.04 2.99 2.89 2bcmC1 LYS 34 HE3 -0.01 -0.06 -0.09 -0.04 2.99 2.79 2bcmC1 LEU 35 H -0.04 0.46 -0.32 -0.55 8.37 7.93 2bcmC1 LEU 35 HA -0.05 0.12 0.43 -0.75 4.35 4.10 2bcmC1 LEU 35 HB2 -0.05 0.04 -0.09 -0.04 1.64 1.50 2bcmC1 LEU 35 HB3 -0.07 -0.04 0.03 -0.04 1.64 1.51 2bcmC1 LEU 35 HG -0.06 0.08 -0.09 -0.04 1.64 1.52 2bcmC1 LEU 35 HD13 -0.11 -0.00 -0.03 -0.04 0.93 0.74 2bcmC1 LEU 35 HD23 -0.11 -0.01 -0.18 -0.04 0.89 0.54 2bcmC1 LYS 36 H -0.03 0.54 -0.28 -0.55 8.42 8.09 2bcmC1 LYS 36 HA -0.03 -0.04 0.61 -0.75 4.32 4.11 2bcmC1 LYS 36 HB2 -0.02 0.06 -0.01 -0.04 1.87 1.85 2bcmC1 LYS 36 HB3 -0.02 0.03 -0.02 -0.04 1.79 1.74 2bcmC1 LYS 36 HG2 -0.02 -0.05 -0.05 -0.04 1.46 1.30 2bcmC1 LYS 36 HG3 -0.02 0.00 -0.26 -0.04 1.46 1.14 2bcmC1 LYS 36 HD2 -0.02 0.00 -0.02 -0.04 1.69 1.62 2bcmC1 LYS 36 HD3 -0.01 -0.03 -0.01 -0.04 1.68 1.59 2bcmC1 LYS 36 HE2 -0.02 0.19 0.09 -0.04 2.99 3.22 2bcmC1 LYS 36 HE3 -0.02 0.04 0.04 -0.04 2.99 3.01 2bcmC1 ASP 37 H -0.02 0.02 -0.00 -0.55 8.40 7.85 2bcmC1 ASP 37 HA -0.03 0.05 0.15 -0.75 4.63 4.04 2bcmC1 ASP 37 HB2 -0.02 -0.12 0.09 -0.04 2.71 2.63 2bcmC1 ASP 37 HB3 -0.02 0.05 0.06 -0.04 2.70 2.76 2bcmC1 ASP 38 H -0.03 0.67 0.24 -0.55 8.40 8.73 2bcmC1 ASP 38 HA -0.04 0.04 0.27 -0.75 4.63 4.15 2bcmC1 ASP 38 HB2 -0.02 0.24 -0.17 -0.04 2.71 2.71 2bcmC1 ASP 38 HB3 -0.02 -0.04 0.11 -0.04 2.70 2.71 2bcmC1 THR 39 H -0.04 0.50 -0.29 -0.55 8.28 7.90 2bcmC1 THR 39 HA -0.03 0.02 0.57 -0.75 4.39 4.19 2bcmC1 THR 39 HB -0.04 -0.08 0.11 -0.04 4.32 4.26 2bcmC1 THR 39 HG23 -0.03 0.06 -0.03 -0.04 1.22 1.17 2bcmC1 ALA 40 H -0.03 0.10 0.21 -0.55 8.40 8.13 2bcmC1 ALA 40 HA -0.04 0.06 0.49 -0.75 4.34 4.10 2bcmC1 ALA 40 HB3 -0.03 0.00 0.08 -0.04 1.41 1.41 2bcmC1 ILE 41 H -0.05 0.56 0.44 -0.55 8.25 8.65 2bcmC1 ILE 41 HA -0.04 0.16 0.82 -0.75 4.18 4.37 2bcmC1 ILE 41 HB -0.06 0.06 -0.08 -0.04 1.89 1.77 2bcmC1 ILE 41 HG12 -0.06 0.01 -0.19 -0.04 1.49 1.21 2bcmC1 ILE 41 HG13 -0.06 0.06 -0.34 -0.04 1.21 0.84 2bcmC1 ILE 41 HG23 -0.04 -0.02 -0.28 -0.04 0.93 0.55 2bcmC1 ILE 41 HD13 -0.07 -0.02 -0.34 -0.04 0.88 0.41 2bcmC1 GLY 42 H -0.04 0.40 0.37 -0.55 8.43 8.61 2bcmC1 GLY 42 HA2 -0.02 0.10 0.56 -0.51 4.01 4.14 2bcmC1 GLY 42 HA3 -0.02 0.07 0.31 -0.51 4.01 3.85 2bcmC1 VAL 43 H -0.01 0.28 0.24 -0.55 8.24 8.20 2bcmC1 VAL 43 HA -0.01 0.25 0.82 -0.75 4.13 4.44 2bcmC1 VAL 43 HB -0.00 -0.01 0.01 -0.04 2.12 2.08 2bcmC1 VAL 43 HG13 0.08 -0.01 -0.21 -0.04 0.97 0.79 2bcmC1 VAL 43 HG23 -0.03 -0.01 -0.17 -0.04 0.95 0.70 2bcmC1 ILE 44 H 0.04 0.53 0.26 -0.55 8.25 8.53 2bcmC1 ILE 44 HA 0.05 0.11 0.84 -0.75 4.18 4.43 2bcmC1 ILE 44 HB -0.00 0.02 -0.24 -0.04 1.89 1.62 2bcmC1 ILE 44 HG12 0.02 0.13 -0.07 -0.04 1.49 1.52 2bcmC1 ILE 44 HG13 0.02 -0.04 0.12 -0.04 1.21 1.27 2bcmC1 ILE 44 HG23 -0.03 0.04 -0.09 -0.04 0.93 0.81 2bcmC1 ILE 44 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.68 2bcmC1 GLY 45 H 0.03 0.15 0.15 -0.55 8.43 8.22 2bcmC1 GLY 45 HA2 -0.50 0.16 0.77 -0.51 4.01 3.92 2bcmC1 GLY 45 HA3 -0.16 0.02 0.36 -0.51 4.01 3.71 2bcmC1 VAL 46 H -0.25 0.64 0.30 -0.55 8.24 8.38 2bcmC1 VAL 46 HA 0.08 0.14 0.79 -0.75 4.13 4.39 2bcmC1 VAL 46 HB 0.40 -0.09 -0.13 -0.04 2.12 2.26 2bcmC1 VAL 46 HG13 0.46 0.01 -0.25 -0.04 0.97 1.15 2bcmC1 VAL 46 HG23 0.10 0.03 -0.39 -0.04 0.95 0.64 2bcmC1 THR 47 H 0.10 0.26 0.13 -0.55 8.28 8.22 2bcmC1 THR 47 HA 0.02 0.22 1.13 -0.75 4.39 5.01 2bcmC1 THR 47 HB 0.02 -0.01 0.11 -0.04 4.32 4.40 2bcmC1 THR 47 HG23 -0.01 -0.01 -0.13 -0.04 1.22 1.04 2bcmC1 ALA 48 H 0.20 0.83 0.40 -0.55 8.40 9.28 2bcmC1 ALA 48 HA 0.15 0.18 0.94 -0.75 4.34 4.85 2bcmC1 ALA 48 HB3 0.23 -0.02 0.13 -0.04 1.41 1.71 2bcmC1 LEU 49 H 0.08 0.36 0.20 -0.55 8.37 8.47 2bcmC1 LEU 49 HA 0.05 0.07 0.84 -0.75 4.35 4.55 2bcmC1 LEU 49 HB2 0.04 0.05 0.02 -0.04 1.64 1.71 2bcmC1 LEU 49 HB3 0.03 -0.00 0.03 -0.04 1.64 1.66 2bcmC1 LEU 49 HG 0.04 -0.03 -0.44 -0.04 1.64 1.18 2bcmC1 LEU 49 HD13 0.02 0.01 -0.06 -0.04 0.93 0.86 2bcmC1 LEU 49 HD23 0.02 0.02 0.03 -0.04 0.89 0.92 2bcmC1 GLY 50 H 0.02 0.12 0.15 -0.55 8.43 8.17 2bcmC1 GLY 50 HA2 -0.01 0.01 0.33 -0.51 4.01 3.84 2bcmC1 GLY 50 HA3 -0.00 0.15 0.47 -0.51 4.01 4.12 2bcmC1 CYS 51 H 0.00 -0.01 -0.28 -0.55 8.50 7.67 2bcmC1 CYS 51 HA -0.10 0.32 0.49 -0.75 4.58 4.53 2bcmC1 CYS 51 HB2 0.03 -0.06 -0.34 -0.04 2.97 2.56 2bcmC1 CYS 51 HB3 -0.02 0.09 -0.07 -0.04 2.97 2.93 2bcmC1 ASN 52 H -0.03 0.06 -0.27 -0.55 8.53 7.74 2bcmC1 ASN 52 HA -0.02 -0.04 0.49 -0.75 4.76 4.43 2bcmC1 ASN 52 HB2 -0.03 0.05 0.07 -0.04 2.88 2.93 2bcmC1 ASN 52 HB3 -0.03 0.07 -0.00 -0.04 2.79 2.79 2bcmC1 ASN 52 HD21 -0.00 0.00 0.02 -0.04 7.03 7.01 2bcmC1 ASN 52 HD22 -0.01 0.05 0.01 -0.04 7.74 7.75 2bcmC1 GLY 53 H -0.03 0.09 0.19 -0.55 8.43 8.13 2bcmC1 GLY 53 HA2 -0.04 -0.02 0.34 -0.51 4.01 3.79 2bcmC1 GLY 53 HA3 -0.05 0.10 0.39 -0.51 4.01 3.94 2bcmC1 LEU 54 H -0.07 0.53 -0.21 -0.55 8.37 8.08 2bcmC1 LEU 54 HA -0.04 0.20 0.91 -0.75 4.35 4.66 2bcmC1 LEU 54 HB2 -0.21 -0.04 -0.10 -0.04 1.64 1.25 2bcmC1 LEU 54 HB3 -0.20 0.03 -0.05 -0.04 1.64 1.38 2bcmC1 LEU 54 HG -0.19 0.00 -0.44 -0.04 1.64 0.97 2bcmC1 LEU 54 HD13 -0.75 -0.01 -0.10 -0.04 0.93 0.03 2bcmC1 LEU 54 HD23 -0.16 0.02 -0.04 -0.04 0.89 0.67 2bcmC1 GLN 55 H 0.08 0.37 0.23 -0.55 8.47 8.60 2bcmC1 GLN 55 HA -0.06 0.09 0.75 -0.75 4.36 4.39 2bcmC1 GLN 55 HB2 0.21 -0.01 0.19 -0.04 2.15 2.50 2bcmC1 GLN 55 HB3 -0.00 0.16 -0.01 -0.04 2.02 2.12 2bcmC1 GLN 55 HG2 -0.06 0.13 -0.29 -0.04 2.40 2.14 2bcmC1 GLN 55 HG3 0.03 -0.17 -0.12 -0.04 2.39 2.09 2bcmC1 GLN 55 HE21 0.34 -0.05 -0.05 -0.04 6.97 7.17 2bcmC1 GLN 55 HE22 0.18 -0.01 0.01 -0.04 7.69 7.83 2bcmC1 ALA 56 H -0.12 0.21 0.20 -0.55 8.40 8.14 2bcmC1 ALA 56 HA 0.17 0.16 0.56 -0.75 4.34 4.47 2bcmC1 ALA 56 HB3 0.08 -0.01 0.09 -0.04 1.41 1.53 2bcmC1 ALA 57 H 0.32 0.51 0.35 -0.55 8.40 9.03 2bcmC1 ALA 57 HA 0.43 0.23 0.92 -0.75 4.34 5.17 2bcmC1 ALA 57 HB3 0.49 -0.00 -0.37 -0.04 1.41 1.49 2bcmC1 LEU 58 H 0.39 0.70 0.31 -0.55 8.37 9.22 2bcmC1 LEU 58 HA 0.22 0.31 0.80 -0.75 4.35 4.93 2bcmC1 LEU 58 HB2 0.23 -0.07 0.01 -0.04 1.64 1.76 2bcmC1 LEU 58 HB3 0.10 -0.03 -0.12 -0.04 1.64 1.55 2bcmC1 LEU 58 HG 0.36 -0.00 -0.23 -0.04 1.64 1.72 2bcmC1 LEU 58 HD13 0.06 -0.02 -0.18 -0.04 0.93 0.75 2bcmC1 LEU 58 HD23 0.22 0.04 -0.21 -0.04 0.89 0.90 2bcmC1 GLN 59 H -0.15 0.59 0.24 -0.55 8.47 8.60 2bcmC1 GLN 59 HA -0.35 0.33 1.05 -0.75 4.36 4.62 2bcmC1 GLN 59 HB2 -2.03 -0.03 -0.13 -0.04 2.15 -0.07 2bcmC1 GLN 59 HB3 -0.76 -0.05 0.02 -0.04 2.02 1.19 2bcmC1 GLN 59 HG2 -0.24 0.00 -0.13 -0.04 2.40 1.98 2bcmC1 GLN 59 HG3 -0.20 0.00 -0.35 -0.04 2.39 1.80 2bcmC1 GLN 59 HE21 -0.35 -0.00 -0.04 -0.04 6.97 6.53 2bcmC1 GLN 59 HE22 -0.27 0.29 0.04 -0.04 7.69 7.71 2bcmC1 ALA 60 H -0.19 0.73 0.27 -0.55 8.40 8.66 2bcmC1 ALA 60 HA -0.02 0.23 0.84 -0.75 4.34 4.63 2bcmC1 ALA 60 HB3 -0.04 -0.03 0.06 -0.04 1.41 1.36 2bcmC1 ASP 61 H 0.05 0.27 0.26 -0.55 8.40 8.43 2bcmC1 ASP 61 HA 0.08 0.12 0.46 -0.75 4.63 4.54 2bcmC1 ASP 61 HB2 0.06 -0.04 0.13 -0.04 2.71 2.83 2bcmC1 ASP 61 HB3 0.06 -0.10 0.04 -0.04 2.70 2.66 2bcmC1 PRO 62 HA -0.13 0.15 0.44 -0.51 4.44 4.39 2bcmC1 PRO 62 HB2 -0.00 -0.00 0.03 -0.04 2.28 2.26 2bcmC1 PRO 62 HB3 -0.04 0.06 0.10 -0.04 2.02 2.09 2bcmC1 PRO 62 HG2 0.04 0.03 0.09 -0.04 2.03 2.14 2bcmC1 PRO 62 HG3 0.07 0.09 0.10 -0.04 2.03 2.24 2bcmC1 PRO 62 HD2 0.06 0.04 0.20 -0.04 3.68 3.94 2bcmC1 PRO 62 HD3 0.09 0.18 0.22 -0.04 3.65 4.10 2bcmC1 ASP 63 H 0.04 0.06 -0.25 -0.55 8.40 7.70 2bcmC1 ASP 63 HA 0.07 0.11 0.45 -0.75 4.63 4.50 2bcmC1 ASP 63 HB2 0.06 -0.04 0.06 -0.04 2.71 2.75 2bcmC1 ASP 63 HB3 0.07 -0.01 -0.05 -0.04 2.70 2.67 2bcmC1 ASN 64 H 0.04 0.53 -0.58 -0.55 8.53 7.97 2bcmC1 ASN 64 HA 0.02 0.28 0.85 -0.75 4.76 5.15 2bcmC1 ASN 64 HB2 0.08 0.09 0.09 -0.04 2.88 3.09 2bcmC1 ASN 64 HB3 -0.02 -0.06 0.23 -0.04 2.79 2.91 2bcmC1 ASN 64 HD21 0.08 0.07 0.16 -0.04 7.03 7.30 2bcmC1 ASN 64 HD22 0.13 0.28 0.14 -0.04 7.74 8.25 2bcmC1 TYR 65 H -0.27 0.41 -0.01 -0.55 8.29 7.87 2bcmC1 TYR 65 HA -0.87 0.11 0.50 -0.75 4.56 3.54 2bcmC1 TYR 65 HB2 -0.04 0.03 0.19 -0.04 3.06 3.20 2bcmC1 TYR 65 HB3 -0.13 0.00 -0.06 -0.04 2.98 2.76 2bcmC1 TYR 65 HD2 -0.03 0.05 -0.32 -0.04 7.15 6.81 2bcmC1 TYR 65 HE2 -0.01 0.04 -0.30 -0.04 6.85 6.54 2bcmC1 ASP 66 H 0.10 0.48 0.27 -0.55 8.40 8.70 2bcmC1 ASP 66 HA -0.04 0.21 0.47 -0.75 4.63 4.52 2bcmC1 ASP 66 HB2 0.08 -0.06 0.23 -0.04 2.71 2.92 2bcmC1 ASP 66 HB3 0.18 0.16 0.00 -0.04 2.70 3.00 2bcmC1 ALA 67 H 0.08 0.18 0.15 -0.55 8.40 8.27 2bcmC1 ALA 67 HA 0.11 0.10 0.46 -0.75 4.34 4.26 2bcmC1 ALA 67 HB3 0.06 0.02 0.12 -0.04 1.41 1.57 2bcmC1 THR 68 H 0.13 -0.08 -0.32 -0.55 8.28 7.46 2bcmC1 THR 68 HA 0.09 0.24 0.73 -0.75 4.39 4.70 2bcmC1 THR 68 HB 0.07 0.00 -0.04 -0.04 4.32 4.31 2bcmC1 THR 68 HG23 0.10 -0.01 -0.02 -0.04 1.22 1.25 2bcmC1 ASN 69 H 0.19 -0.03 -0.02 -0.55 8.53 8.12 2bcmC1 ASN 69 HA 0.14 0.24 0.97 -0.75 4.76 5.35 2bcmC1 ASN 69 HB2 0.33 -0.09 -0.06 -0.04 2.88 3.01 2bcmC1 ASN 69 HB3 0.27 0.15 -0.13 -0.04 2.79 3.04 2bcmC1 ASN 69 HD21 0.06 -0.01 -0.05 -0.04 7.03 6.99 2bcmC1 ASN 69 HD22 0.07 0.06 0.05 -0.04 7.74 7.88 2bcmC1 LEU 70 H -0.03 0.24 0.23 -0.55 8.37 8.26 2bcmC1 LEU 70 HA -0.14 0.23 0.92 -0.75 4.35 4.61 2bcmC1 LEU 70 HB2 -0.50 -0.08 0.06 -0.04 1.64 1.08 2bcmC1 LEU 70 HB3 -0.36 0.16 0.17 -0.04 1.64 1.58 2bcmC1 LEU 70 HG -0.17 0.01 -0.28 -0.04 1.64 1.15 2bcmC1 LEU 70 HD13 -0.09 0.06 0.01 -0.04 0.93 0.87 2bcmC1 LEU 70 HD23 -0.41 -0.03 -0.22 -0.04 0.89 0.20 2bcmC1 TYR 71 H -0.39 0.82 0.24 -0.55 8.29 8.40 2bcmC1 TYR 71 HA -0.01 0.10 0.78 -0.75 4.56 4.68 2bcmC1 TYR 71 HB2 0.05 0.06 -0.22 -0.04 3.06 2.92 2bcmC1 TYR 71 HB3 0.02 -0.06 -0.39 -0.04 2.98 2.50 2bcmC1 TYR 71 HD2 0.06 0.01 -0.38 -0.04 7.15 6.79 2bcmC1 TYR 71 HE2 0.04 0.04 -0.22 -0.04 6.85 6.67 2bcmC1 MET 72 H 0.11 0.43 0.18 -0.55 8.47 8.64 2bcmC1 MET 72 HA 0.12 0.23 0.76 -0.75 4.52 4.88 2bcmC1 MET 72 HB2 0.12 -0.05 -0.09 -0.04 2.15 2.09 2bcmC1 MET 72 HB3 0.16 -0.06 -0.30 -0.04 2.03 1.78 2bcmC1 MET 72 HG2 0.03 -0.02 -0.21 -0.04 2.63 2.39 2bcmC1 MET 72 HG3 0.01 0.05 -0.09 -0.04 2.56 2.50 2bcmC1 MET 72 HE3 0.03 -0.01 -0.41 -0.04 2.10 1.67 2bcmC1 THR 73 H 0.15 0.50 0.34 -0.55 8.28 8.72 2bcmC1 THR 73 HA 0.15 0.41 1.02 -0.75 4.39 5.21 2bcmC1 THR 73 HB 0.09 -0.10 0.09 -0.04 4.32 4.37 2bcmC1 THR 73 HG23 0.07 0.06 -0.04 -0.04 1.22 1.26 2bcmC1 SER 74 H -0.21 0.52 0.22 -0.55 8.46 8.45 2bcmC1 SER 74 HA -0.35 0.43 0.94 -0.75 4.49 4.75 2bcmC1 SER 74 HB2 -0.52 -0.04 0.07 -0.04 3.95 3.42 2bcmC1 SER 74 HB3 -1.41 0.10 -0.10 -0.04 3.93 2.48 2bcmC1 ARG 75 H -0.22 0.22 0.23 -0.55 8.46 8.14 2bcmC1 ARG 75 HA -0.26 0.15 0.47 -0.75 4.34 3.95 2bcmC1 ARG 75 HB2 -0.13 0.03 0.15 -0.04 1.90 1.91 2bcmC1 ARG 75 HB3 -0.12 0.03 0.16 -0.04 1.80 1.83 2bcmC1 ARG 75 HG2 -0.12 -0.03 0.11 -0.04 1.67 1.59 2bcmC1 ARG 75 HG3 -0.13 0.03 -0.15 -0.04 1.67 1.38 2bcmC1 ARG 75 HD2 -0.06 0.01 0.03 -0.04 3.22 3.16 2bcmC1 ARG 75 HD3 -0.06 -0.01 0.02 -0.04 3.22 3.13 2bcmC1 ASN 76 H -0.23 0.03 -0.19 -0.55 8.53 7.59 2bcmC1 ASN 76 HA -0.15 0.22 0.76 -0.75 4.76 4.83 2bcmC1 ASN 76 HB2 -0.13 -0.03 0.05 -0.04 2.88 2.73 2bcmC1 ASN 76 HB3 -0.05 0.05 0.15 -0.04 2.79 2.90 2bcmC1 ASN 76 HD21 -0.06 0.01 0.01 -0.04 7.03 6.94 2bcmC1 ASN 76 HD22 -0.08 0.04 0.03 -0.04 7.74 7.69 2bcmC1 HIS 77 H -0.45 0.45 -0.56 -0.55 8.41 7.31 2bcmC1 HIS 77 HA -0.04 0.14 0.24 -0.75 4.63 4.21 2bcmC1 HIS 77 HB2 -0.03 0.12 0.02 -0.04 3.26 3.32 2bcmC1 HIS 77 HB3 -0.03 -0.02 0.13 -0.04 3.20 3.23 2bcmC1 HIS 77 HD2 -0.03 0.00 -0.23 -0.04 6.97 6.68 2bcmC1 HIS 77 HE1 -0.01 -0.05 0.00 -0.04 7.75 7.65 2bcmC1 ASP 79 H -0.12 -0.11 -0.37 -0.55 8.40 7.25 2bcmC1 ASP 79 HA 0.01 0.12 0.57 -0.75 4.63 4.58 2bcmC1 ASP 79 HB2 -0.16 -0.09 -0.04 -0.04 2.71 2.38 2bcmC1 ASP 79 HB3 0.15 0.07 0.01 -0.04 2.70 2.89 2bcmC1 LYS 80 H 0.03 0.17 0.15 -0.55 8.42 8.22 2bcmC1 LYS 80 HA 0.10 0.38 0.96 -0.75 4.32 5.01 2bcmC1 LYS 80 HB2 -0.25 -0.06 0.07 -0.04 1.87 1.58 2bcmC1 LYS 80 HB3 -0.52 -0.02 -0.14 -0.04 1.79 1.08 2bcmC1 LYS 80 HG2 -0.43 0.09 -0.19 -0.04 1.46 0.89 2bcmC1 LYS 80 HG3 -0.17 0.10 -0.37 -0.04 1.46 0.98 2bcmC1 LYS 80 HD2 -0.36 -0.05 -0.05 -0.04 1.69 1.19 2bcmC1 LYS 80 HD3 -1.37 -0.06 -0.13 -0.04 1.68 0.08 2bcmC1 LYS 80 HE2 -0.18 0.07 -0.11 -0.04 2.99 2.73 2bcmC1 LYS 80 HE3 -0.13 0.07 -0.05 -0.04 2.99 2.84 2bcmC1 LEU 81 H 0.18 0.79 0.18 -0.55 8.37 8.97 2bcmC1 LEU 81 HA -0.04 0.15 0.89 -0.75 4.35 4.59 2bcmC1 LEU 81 HB2 -0.46 0.02 -0.10 -0.04 1.64 1.06 2bcmC1 LEU 81 HB3 -0.13 -0.08 0.05 -0.04 1.64 1.45 2bcmC1 LEU 81 HG -0.10 0.07 -0.35 -0.04 1.64 1.22 2bcmC1 LEU 81 HD13 -0.16 0.00 -0.02 -0.04 0.93 0.71 2bcmC1 LEU 81 HD23 -0.25 -0.02 -0.17 -0.04 0.89 0.41 2bcmC1 ASN 82 H 0.01 0.17 0.06 -0.55 8.53 8.22 2bcmC1 ASN 82 HA 0.13 0.17 0.62 -0.75 4.76 4.93 2bcmC1 ASN 82 HB2 0.02 0.13 0.19 -0.04 2.88 3.17 2bcmC1 ASN 82 HB3 0.04 0.03 0.10 -0.04 2.79 2.93 2bcmC1 ASN 82 HD21 0.03 -0.05 -0.03 -0.04 7.03 6.94 2bcmC1 ASN 82 HD22 0.02 0.07 0.03 -0.04 7.74 7.82 2bcmC1 VAL 83 H -0.02 0.68 0.41 -0.55 8.24 8.77 2bcmC1 VAL 83 HA -0.07 0.11 0.97 -0.75 4.13 4.38 2bcmC1 VAL 83 HB -0.11 -0.01 0.03 -0.04 2.12 1.98 2bcmC1 VAL 83 HG13 -0.05 0.03 -0.38 -0.04 0.97 0.52 2bcmC1 VAL 83 HG23 -0.09 -0.03 -0.29 -0.04 0.95 0.50 2bcmC1 LYS 84 H -0.14 0.51 0.30 -0.55 8.42 8.53 2bcmC1 LYS 84 HA -0.30 0.11 0.76 -0.75 4.32 4.13 2bcmC1 LYS 84 HB2 -0.14 0.02 0.03 -0.04 1.87 1.74 2bcmC1 LYS 84 HB3 -0.12 0.05 -0.15 -0.04 1.79 1.53 2bcmC1 LYS 84 HG2 -0.09 0.07 -0.24 -0.04 1.46 1.15 2bcmC1 LYS 84 HG3 -0.10 -0.01 -0.27 -0.04 1.46 1.04 2bcmC1 LYS 84 HD2 -0.05 0.03 -0.10 -0.04 1.69 1.53 2bcmC1 LYS 84 HD3 -0.05 -0.04 -0.11 -0.04 1.68 1.44 2bcmC1 LYS 84 HE2 -0.05 0.10 -0.14 -0.04 2.99 2.85 2bcmC1 LYS 84 HE3 -0.05 0.00 -0.13 -0.04 2.99 2.78 2bcmC1 LEU 85 H -0.37 0.18 0.14 -0.55 8.37 7.78 2bcmC1 LEU 85 HA -0.37 0.45 0.90 -0.75 4.35 4.58 2bcmC1 LEU 85 HB2 -1.32 -0.02 -0.04 -0.04 1.64 0.21 2bcmC1 LEU 85 HB3 -1.23 -0.02 -0.13 -0.04 1.64 0.22 2bcmC1 LEU 85 HG -0.55 -0.06 -0.22 -0.04 1.64 0.77 2bcmC1 LEU 85 HD13 -0.59 0.00 -0.19 -0.04 0.93 0.11 2bcmC1 LEU 85 HD23 -0.33 0.03 -0.29 -0.04 0.89 0.26 2bcmC1 LYS 86 H -0.26 0.52 0.20 -0.55 8.42 8.33 2bcmC1 LYS 86 HA 0.01 0.08 0.57 -0.75 4.32 4.23 2bcmC1 LYS 86 HB2 -0.06 0.05 -0.26 -0.04 1.87 1.56 2bcmC1 LYS 86 HB3 -0.06 -0.05 -0.01 -0.04 1.79 1.63 2bcmC1 LYS 86 HG2 0.01 0.15 -0.15 -0.04 1.46 1.43 2bcmC1 LYS 86 HG3 0.03 0.02 0.07 -0.04 1.46 1.53 2bcmC1 LYS 86 HD2 -0.00 -0.01 -0.06 -0.04 1.69 1.58 2bcmC1 LYS 86 HD3 -0.01 -0.03 -0.09 -0.04 1.68 1.51 2bcmC1 LYS 86 HE2 0.03 0.03 -0.04 -0.04 2.99 2.97 2bcmC1 LYS 86 HE3 0.03 0.02 -0.01 -0.04 2.99 2.99 2bcmC1 ALA 87 H -0.08 0.20 0.07 -0.55 8.40 8.04 2bcmC1 ALA 87 HA -0.02 0.17 0.78 -0.75 4.34 4.51 2bcmC1 ALA 87 HB3 -0.13 0.03 0.03 -0.04 1.41 1.29 2bcmC1 THR 88 H 0.16 0.58 0.37 -0.55 8.28 8.84 2bcmC1 THR 88 HA 0.06 0.16 0.26 -0.75 4.39 4.11 2bcmC1 THR 88 HB 0.04 0.03 0.11 -0.04 4.32 4.47 2bcmC1 THR 88 HG23 0.04 0.02 -0.05 -0.04 1.22 1.18 2bcmC1 ASP 89 H 0.26 0.02 -0.23 -0.55 8.40 7.90 2bcmC1 ASP 89 HA 0.13 0.23 0.71 -0.75 4.63 4.94 2bcmC1 ASP 89 HB2 0.20 0.07 0.17 -0.04 2.71 3.11 2bcmC1 ASP 89 HB3 0.23 -0.02 0.08 -0.04 2.70 2.95 2bcmC1 GLY 90 H 0.13 0.33 -0.33 -0.55 8.43 8.01 2bcmC1 GLY 90 HA2 0.08 0.07 0.27 -0.51 4.01 3.92 2bcmC1 GLY 90 HA3 0.08 0.11 0.42 -0.51 4.01 4.12 2bcmC1 SER 91 H 0.22 -0.10 -0.44 -0.55 8.46 7.60 2bcmC1 SER 91 HA 0.07 0.10 0.37 -0.75 4.49 4.28 2bcmC1 SER 91 HB2 -0.08 0.03 0.02 -0.04 3.95 3.88 2bcmC1 SER 91 HB3 0.18 0.04 0.00 -0.04 3.93 4.12 2bcmC1 SER 92 H -0.07 0.11 0.19 -0.55 8.46 8.13 2bcmC1 SER 92 HA 0.05 0.15 0.56 -0.75 4.49 4.50 2bcmC1 SER 92 HB2 -0.04 0.07 0.10 -0.04 3.95 4.04 2bcmC1 SER 92 HB3 -0.13 -0.08 0.21 -0.04 3.93 3.89 2bcmC1 TRP 93 H 0.09 0.34 0.29 -0.55 7.97 8.14 2bcmC1 TRP 93 HA -0.52 0.16 0.84 -0.75 4.62 4.36 2bcmC1 TRP 93 HB2 -0.55 -0.03 -0.10 -0.04 3.23 2.51 2bcmC1 TRP 93 HB3 -1.48 0.06 -0.18 -0.04 3.23 1.58 2bcmC1 TRP 93 HD1 -0.28 0.15 -0.80 -0.04 7.22 6.25 2bcmC1 TRP 93 HE1 -0.77 -0.07 -0.24 -0.04 10.20 9.08 2bcmC1 TRP 93 HE3 -1.15 0.01 -0.65 -0.04 7.59 5.75 2bcmC1 TRP 93 HZ2 -1.86 -0.03 -0.20 -0.04 7.44 5.30 2bcmC1 TRP 93 HZ3 -0.07 0.10 -0.30 -0.04 7.13 6.83 2bcmC1 TRP 93 HH2 -0.05 -0.02 -0.26 -0.04 7.19 6.82 2bcmC1 THR 94 H -0.66 0.70 0.30 -0.55 8.28 8.08 2bcmC1 THR 94 HA -0.20 0.14 0.92 -0.75 4.39 4.50 2bcmC1 THR 94 HB -1.59 0.01 0.05 -0.04 4.32 2.76 2bcmC1 THR 94 HG23 -0.31 0.01 -0.16 -0.04 1.22 0.72 2bcmC1 TYR 95 H 0.06 0.19 0.18 -0.55 8.29 8.17 2bcmC1 TYR 95 HA 0.06 0.36 1.16 -0.75 4.56 5.38 2bcmC1 TYR 95 HB2 0.24 -0.04 0.01 -0.04 3.06 3.24 2bcmC1 TYR 95 HB3 0.05 -0.01 0.12 -0.04 2.98 3.10 2bcmC1 TYR 95 HD2 0.05 0.03 -0.22 -0.04 7.15 6.96 2bcmC1 TYR 95 HE2 -0.07 0.02 -0.30 -0.04 6.85 6.47 2bcmC1 GLY 96 H -0.69 0.71 0.20 -0.55 8.43 8.11 2bcmC1 GLY 96 HA2 -0.55 0.04 0.33 -0.51 4.01 3.31 2bcmC1 GLY 96 HA3 -0.26 0.08 0.40 -0.51 4.01 3.72 2bcmC1 ASN 97 H -0.21 0.24 0.06 -0.55 8.53 8.06 2bcmC1 ASN 97 HA 0.07 0.14 0.28 -0.75 4.76 4.50 2bcmC1 ASN 97 HB2 -0.01 0.09 -0.16 -0.04 2.88 2.77 2bcmC1 ASN 97 HB3 0.11 0.00 0.11 -0.04 2.79 2.97 2bcmC1 ASN 97 HD21 0.07 -0.01 0.05 -0.04 7.03 7.09 2bcmC1 ASN 97 HD22 0.12 -0.02 -0.02 -0.04 7.74 7.79 2bcmC1 GLY 98 H -0.31 0.04 -0.25 -0.55 8.43 7.36 2bcmC1 GLY 98 HA2 -0.48 -0.03 0.22 -0.51 4.01 3.21 2bcmC1 GLY 98 HA3 -1.84 0.15 0.33 -0.51 4.01 2.14 2bcmC1 VAL 99 H -0.34 0.50 -0.38 -0.55 8.24 7.46 2bcmC1 VAL 99 HA -0.07 0.32 1.05 -0.75 4.13 4.68 2bcmC1 VAL 99 HB 0.01 0.05 0.03 -0.04 2.12 2.17 2bcmC1 VAL 99 HG13 0.30 -0.01 -0.24 -0.04 0.97 0.97 2bcmC1 VAL 99 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.80 2bcmC1 PHE 100 H 0.26 0.69 0.26 -0.55 8.34 8.99 2bcmC1 PHE 100 HA 0.10 0.30 0.89 -0.75 4.62 5.16 2bcmC1 PHE 100 HB2 0.13 -0.03 -0.11 -0.04 3.15 3.11 2bcmC1 PHE 100 HB3 0.09 -0.07 0.10 -0.04 3.06 3.15 2bcmC1 PHE 100 HD2 -0.11 0.00 -0.20 -0.04 7.28 6.93 2bcmC1 PHE 100 HE2 -0.71 0.02 -0.24 -0.04 7.38 6.40 2bcmC1 PHE 100 HZ -0.46 -0.14 -0.24 -0.04 7.32 6.44 2bcmC1 TYR 101 H -0.45 0.61 0.25 -0.55 8.29 8.15 2bcmC1 TYR 101 HA -0.03 0.26 1.09 -0.75 4.56 5.12 2bcmC1 TYR 101 HB2 -0.23 0.11 -0.06 -0.04 3.06 2.84 2bcmC1 TYR 101 HB3 -0.10 -0.04 -0.21 -0.04 2.98 2.59 2bcmC1 TYR 101 HD2 -0.58 0.05 -0.30 -0.04 7.15 6.27 2bcmC1 TYR 101 HE2 -0.69 0.00 -0.14 -0.04 6.85 5.98 2bcmC1 LYS 102 H -0.62 0.65 0.19 -0.55 8.42 8.09 2bcmC1 LYS 102 HA -1.78 0.02 0.50 -0.75 4.32 2.30 2bcmC1 LYS 102 HB2 -2.32 -0.04 0.05 -0.04 1.87 -0.48 2bcmC1 LYS 102 HB3 -0.84 0.01 0.08 -0.04 1.79 1.00 2bcmC1 LYS 102 HG2 -0.87 -0.02 0.01 -0.04 1.46 0.54 2bcmC1 LYS 102 HG3 -2.05 -0.03 -0.01 -0.04 1.46 -0.67 2bcmC1 LYS 102 HD2 -1.25 -0.09 -0.08 -0.04 1.69 0.23 2bcmC1 LYS 102 HD3 -0.61 0.19 -0.04 -0.04 1.68 1.17 2bcmC1 LYS 102 HE2 -1.13 -0.11 -0.09 -0.04 2.99 1.62 2bcmC1 LYS 102 HE3 -1.36 -0.03 -0.08 -0.04 2.99 1.47 2bcmC1 THR 103 H -0.65 0.56 0.32 -0.55 8.28 7.96 2bcmC1 THR 103 HA -0.23 0.07 0.40 -0.75 4.39 3.89 2bcmC1 THR 103 HB -0.25 -0.05 0.13 -0.04 4.32 4.11 2bcmC1 THR 103 HG23 -0.12 -0.01 -0.09 -0.04 1.22 0.96 2bcmC1 GLU 104 H -0.34 0.07 0.02 -0.55 8.60 7.80 2bcmC1 GLU 104 HA -0.12 0.07 0.73 -0.75 4.29 4.22 2bcmC1 GLU 104 HB2 -0.19 -0.04 0.13 -0.04 2.09 1.95 2bcmC1 GLU 104 HB3 -0.09 0.10 0.03 -0.04 1.99 1.99 2bcmC1 GLU 104 HG2 -0.09 0.03 -0.02 -0.04 2.34 2.23 2bcmC1 GLU 104 HG3 -0.13 -0.07 0.04 -0.04 2.34 2.13 2bcmC1 GLY 105 H -0.07 0.06 0.10 -0.55 8.43 7.97 2bcmC1 GLY 105 HA2 -0.09 0.10 0.30 -0.51 4.01 3.82 2bcmC1 GLY 105 HA3 -0.05 -0.06 0.14 -0.51 4.01 3.53 2bcmC1 GLY 106 H -0.03 0.74 0.32 -0.55 8.43 8.91 2bcmC1 GLY 106 HA2 -0.00 -0.12 0.16 -0.51 4.01 3.54 2bcmC1 GLY 106 HA3 0.01 0.16 0.75 -0.51 4.01 4.41 2bcmC1 ASN 107 H 0.05 0.01 0.07 -0.55 8.53 8.11 2bcmC1 ASN 107 HA 0.12 0.07 0.41 -0.75 4.76 4.60 2bcmC1 ASN 107 HB2 0.06 -0.01 0.10 -0.04 2.88 2.99 2bcmC1 ASN 107 HB3 0.07 0.17 0.15 -0.04 2.79 3.14 2bcmC1 ASN 107 HD21 0.02 -0.10 0.08 -0.04 7.03 6.99 2bcmC1 ASN 107 HD22 0.03 0.11 0.07 -0.04 7.74 7.90 2bcmC1 TRP 108 H 0.24 0.38 0.33 -0.55 7.97 8.38 2bcmC1 TRP 108 HA 0.05 0.06 0.57 -0.75 4.62 4.55 2bcmC1 TRP 108 HB2 0.03 0.23 -0.24 -0.04 3.23 3.21 2bcmC1 TRP 108 HB3 0.10 -0.05 -0.06 -0.04 3.23 3.17 2bcmC1 TRP 108 HD1 0.07 0.06 0.03 -0.04 7.22 7.34 2bcmC1 TRP 108 HE1 0.15 -0.03 -0.05 -0.04 10.20 10.23 2bcmC1 TRP 108 HE3 0.29 -0.03 -0.31 -0.04 7.59 7.51 2bcmC1 TRP 108 HZ2 0.19 -0.12 -0.06 -0.04 7.44 7.42 2bcmC1 TRP 108 HZ3 0.20 0.00 -0.26 -0.04 7.13 7.03 2bcmC1 TRP 108 HH2 0.04 -0.01 -0.24 -0.04 7.19 6.93 2bcmC1 GLY 109 H -0.63 0.26 0.20 -0.55 8.43 7.72 2bcmC1 GLY 109 HA2 -0.41 0.25 1.09 -0.51 4.01 4.43 2bcmC1 GLY 109 HA3 -0.35 -0.00 0.40 -0.51 4.01 3.55 2bcmC1 GLY 110 H -0.75 0.72 0.34 -0.55 8.43 8.20 2bcmC1 GLY 110 HA2 -0.38 0.09 0.51 -0.51 4.01 3.71 2bcmC1 GLY 110 HA3 -0.97 -0.02 0.39 -0.51 4.01 2.90 2bcmC1 HIS 111 H 0.18 0.17 0.24 -0.55 8.41 8.45 2bcmC1 HIS 111 HA 0.04 0.31 0.99 -0.75 4.63 5.22 2bcmC1 HIS 111 HB2 0.01 -0.06 0.01 -0.04 3.26 3.19 2bcmC1 HIS 111 HB3 0.00 0.03 -0.10 -0.04 3.20 3.09 2bcmC1 HIS 111 HD2 -0.01 -0.04 -0.33 -0.04 6.97 6.54 2bcmC1 HIS 111 HE1 -0.06 0.02 -0.10 -0.04 7.75 7.57 2bcmC1 VAL 112 H 0.07 0.73 0.29 -0.55 8.24 8.77 2bcmC1 VAL 112 HA -0.04 0.11 0.87 -0.75 4.13 4.31 2bcmC1 VAL 112 HB -0.09 0.04 0.02 -0.04 2.12 2.04 2bcmC1 VAL 112 HG13 -0.39 -0.00 -0.30 -0.04 0.97 0.23 2bcmC1 VAL 112 HG23 -0.19 -0.01 -0.27 -0.04 0.95 0.43 2bcmC1 GLY 113 H -0.07 0.70 0.28 -0.55 8.43 8.80 2bcmC1 GLY 113 HA2 -0.05 0.15 0.90 -0.51 4.01 4.50 2bcmC1 GLY 113 HA3 -0.06 0.05 0.36 -0.51 4.01 3.85 2bcmC1 ILE 114 H -0.07 0.67 0.36 -0.55 8.25 8.66 2bcmC1 ILE 114 HA -0.16 0.33 0.91 -0.75 4.18 4.50 2bcmC1 ILE 114 HB -0.07 -0.11 0.08 -0.04 1.89 1.75 2bcmC1 ILE 114 HG12 -0.14 0.02 -0.23 -0.04 1.49 1.10 2bcmC1 ILE 114 HG13 -0.13 -0.05 -0.55 -0.04 1.21 0.44 2bcmC1 ILE 114 HG23 -0.09 0.00 -0.21 -0.04 0.93 0.59 2bcmC1 ILE 114 HD13 -0.06 -0.01 -0.27 -0.04 0.88 0.49 2bcmC1 SER 115 H -0.12 0.56 0.28 -0.55 8.46 8.64 2bcmC1 SER 115 HA -0.07 0.15 0.85 -0.75 4.49 4.68 2bcmC1 SER 115 HB2 -0.05 0.07 -0.28 -0.04 3.95 3.64 2bcmC1 SER 115 HB3 -0.06 -0.05 -0.26 -0.04 3.93 3.52 2bcmC1 VAL 116 H -0.06 0.67 0.13 -0.55 8.24 8.43 2bcmC1 VAL 116 HA -0.06 0.16 0.52 -0.75 4.13 3.99 2bcmC1 VAL 116 HB -0.05 -0.04 0.06 -0.04 2.12 2.05 2bcmC1 VAL 116 HG13 -0.05 -0.03 -0.43 -0.04 0.97 0.42 2bcmC1 VAL 116 HG23 -0.07 0.02 -0.09 -0.04 0.95 0.78 2bcmC1 ASP 117 H -0.04 0.76 0.18 -0.55 8.40 8.75 2bcmC1 ASP 117 HA -0.04 0.01 0.75 -0.75 4.63 4.60 2bcmC1 ASP 117 HB2 -0.07 -0.05 -0.37 -0.04 2.71 2.18 2bcmC1 ASP 117 HB3 -0.03 0.02 -0.28 -0.04 2.70 2.36 2bcmC1 GLY 118 H -0.02 0.04 -0.01 -0.55 8.43 7.89 2bcmC1 GLY 118 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.79 2bcmC1 GLY 118 HA3 -0.01 0.20 0.56 -0.51 4.01 4.25 2bcmC1 ASN 119 H -0.01 0.09 0.15 -0.55 8.53 8.21 2bcmC1 ASN 119 HA -0.02 0.06 0.55 -0.75 4.76 4.59 2bcmC1 ASN 119 HB2 -0.01 0.02 0.19 -0.04 2.88 3.03 2bcmC1 ASN 119 HB3 -0.02 0.02 0.05 -0.04 2.79 2.80 2bcmC1 ASN 119 HD21 -0.01 0.04 0.06 -0.04 7.03 7.08 2bcmC1 ASN 119 HD22 -0.01 0.03 0.07 -0.04 7.74 7.79 2bcmC1 GLN 120 H -0.03 0.77 0.29 -0.55 8.47 8.95 2bcmC1 GLN 120 HA -0.02 0.08 0.82 -0.75 4.36 4.49 2bcmC1 GLN 120 HB2 -0.05 0.08 0.10 -0.04 2.15 2.24 2bcmC1 GLN 120 HB3 -0.05 -0.07 0.22 -0.04 2.02 2.08 2bcmC1 GLN 120 HG2 -0.02 -0.04 -0.06 -0.04 2.40 2.24 2bcmC1 GLN 120 HG3 -0.02 0.08 -0.83 -0.04 2.39 1.57 2bcmC1 GLN 120 HE21 -0.03 0.23 0.09 -0.04 6.97 7.22 2bcmC1 GLN 120 HE22 -0.03 0.32 -0.22 -0.04 7.69 7.71 2bcmC1 THR 121 H -0.02 0.12 -0.02 -0.55 8.28 7.81 2bcmC1 THR 121 HA -0.03 0.31 0.37 -0.75 4.39 4.29 2bcmC1 THR 121 HB -0.02 -0.03 0.02 -0.04 4.32 4.25 2bcmC1 THR 121 HG23 -0.02 -0.01 -0.11 -0.04 1.22 1.04 2bcmC1 ASP 122 H -0.01 0.03 -0.43 -0.55 8.40 7.44 2bcmC1 ASP 122 HA -0.00 0.17 0.77 -0.75 4.63 4.81 2bcmC1 ASP 122 HB2 -0.00 0.01 -0.00 -0.04 2.71 2.67 2bcmC1 ASP 122 HB3 -0.00 0.01 0.09 -0.04 2.70 2.76 2bcmC1 LYS 123 H -0.02 0.33 -0.17 -0.55 8.42 8.01 2bcmC1 LYS 123 HA 0.03 0.04 0.41 -0.75 4.32 4.05 2bcmC1 LYS 123 HB2 -0.06 0.02 0.06 -0.04 1.87 1.85 2bcmC1 LYS 123 HB3 0.03 0.03 -0.02 -0.04 1.79 1.79 2bcmC1 LYS 123 HG2 -0.03 -0.05 0.11 -0.04 1.46 1.45 2bcmC1 LYS 123 HG3 -0.08 -0.03 0.08 -0.04 1.46 1.40 2bcmC1 LYS 123 HD2 0.05 0.01 0.01 -0.04 1.69 1.73 2bcmC1 LYS 123 HD3 0.02 -0.04 0.01 -0.04 1.68 1.62 2bcmC1 LYS 123 HE2 -0.01 -0.11 0.03 -0.04 2.99 2.86 2bcmC1 LYS 123 HE3 -0.02 -0.01 0.16 -0.04 2.99 3.08 2bcmC1 PRO 124 HA 0.05 0.05 0.47 -0.51 4.44 4.50 2bcmC1 PRO 124 HB2 0.04 0.12 0.01 -0.04 2.28 2.42 2bcmC1 PRO 124 HB3 0.03 -0.00 0.11 -0.04 2.02 2.12 2bcmC1 PRO 124 HG2 0.09 -0.01 -0.01 -0.04 2.03 2.07 2bcmC1 PRO 124 HG3 0.04 0.02 0.06 -0.04 2.03 2.11 2bcmC1 PRO 124 HD2 0.15 0.04 0.16 -0.04 3.68 3.98 2bcmC1 PRO 124 HD3 0.05 0.16 0.20 -0.04 3.65 4.02 2bcmC1 THR 125 H 0.05 0.02 0.10 -0.55 8.28 7.91 2bcmC1 THR 125 HA 0.11 0.11 0.41 -0.75 4.39 4.26 2bcmC1 THR 125 HB 0.04 0.13 0.11 -0.04 4.32 4.55 2bcmC1 THR 125 HG23 0.02 -0.02 -0.21 -0.04 1.22 0.97 2bcmC1 GLY 126 H 0.10 0.58 0.34 -0.55 8.43 8.90 2bcmC1 GLY 126 HA2 0.01 -0.01 0.32 -0.51 4.01 3.82 2bcmC1 GLY 126 HA3 -0.05 0.14 0.83 -0.51 4.01 4.41 2bcmC1 GLU 127 H -0.07 0.10 0.19 -0.55 8.60 8.28 2bcmC1 GLU 127 HA 0.09 0.19 0.74 -0.75 4.29 4.55 2bcmC1 GLU 127 HB2 -0.00 -0.01 0.06 -0.04 2.09 2.10 2bcmC1 GLU 127 HB3 -0.04 -0.06 0.19 -0.04 1.99 2.03 2bcmC1 GLU 127 HG2 0.01 0.05 -0.32 -0.04 2.34 2.03 2bcmC1 GLU 127 HG3 0.03 0.02 -0.10 -0.04 2.34 2.25 2bcmC1 TYR 128 H 0.25 0.79 0.41 -0.55 8.29 9.19 2bcmC1 TYR 128 HA -0.01 0.24 0.60 -0.75 4.56 4.64 2bcmC1 TYR 128 HB2 -0.00 0.06 0.03 -0.04 3.06 3.10 2bcmC1 TYR 128 HB3 0.01 -0.06 -0.29 -0.04 2.98 2.60 2bcmC1 TYR 128 HD2 0.00 0.11 -0.30 -0.04 7.15 6.92 2bcmC1 TYR 128 HE2 -0.01 0.02 -0.40 -0.04 6.85 6.41 2bcmC1 THR 129 H 0.09 0.57 0.33 -0.55 8.28 8.72 2bcmC1 THR 129 HA 0.05 0.30 1.07 -0.75 4.39 5.06 2bcmC1 THR 129 HB 0.03 0.04 0.07 -0.04 4.32 4.41 2bcmC1 THR 129 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.05 2bcmC1 LEU 130 H 0.03 0.69 0.35 -0.55 8.37 8.89 2bcmC1 LEU 130 HA 0.04 0.15 0.75 -0.75 4.35 4.53 2bcmC1 LEU 130 HB2 0.02 0.03 -0.07 -0.04 1.64 1.57 2bcmC1 LEU 130 HB3 -0.00 -0.02 0.07 -0.04 1.64 1.64 2bcmC1 LEU 130 HG -0.03 -0.02 -0.40 -0.04 1.64 1.15 2bcmC1 LEU 130 HD13 -0.03 0.01 -0.05 -0.04 0.93 0.82 2bcmC1 LEU 130 HD23 -0.08 -0.02 -0.21 -0.04 0.89 0.54 2bcmC1 ASN 131 H 0.03 0.18 0.15 -0.55 8.53 8.34 2bcmC1 ASN 131 HA 0.02 0.27 0.98 -0.75 4.76 5.27 2bcmC1 ASN 131 HB2 0.03 -0.07 0.14 -0.04 2.88 2.94 2bcmC1 ASN 131 HB3 0.03 0.04 -0.06 -0.04 2.79 2.76 2bcmC1 ASN 131 HD21 0.02 0.02 -0.12 -0.04 7.03 6.92 2bcmC1 ASN 131 HD22 0.03 -0.01 -0.11 -0.04 7.74 7.62 2bcmC1 LEU 132 H 0.02 0.63 0.27 -0.55 8.37 8.74 2bcmC1 LEU 132 HA -0.00 0.30 0.84 -0.75 4.35 4.73 2bcmC1 LEU 132 HB2 0.01 0.01 0.07 -0.04 1.64 1.69 2bcmC1 LEU 132 HB3 0.02 -0.00 -0.12 -0.04 1.64 1.49 2bcmC1 LEU 132 HG -0.03 -0.06 -0.47 -0.04 1.64 1.04 2bcmC1 LEU 132 HD13 -0.08 -0.01 -0.20 -0.04 0.93 0.60 2bcmC1 LEU 132 HD23 -0.05 0.02 -0.24 -0.04 0.89 0.58 2bcmC1 THR 133 H 0.01 0.63 0.27 -0.55 8.28 8.64 2bcmC1 THR 133 HA 0.09 0.19 0.94 -0.75 4.39 4.86 2bcmC1 THR 133 HB 0.08 0.03 0.04 -0.04 4.32 4.43 2bcmC1 THR 133 HG23 0.16 0.03 -0.21 -0.04 1.22 1.16 2bcmC1 GLY 134 H 0.15 0.55 0.19 -0.55 8.43 8.78 2bcmC1 GLY 134 HA2 0.27 0.18 0.64 -0.51 4.01 4.59 2bcmC1 GLY 134 HA3 0.19 -0.06 0.38 -0.51 4.01 4.01 2bcmC1 GLY 135 H 0.33 0.54 0.40 -0.55 8.43 9.15 2bcmC1 GLY 135 HA2 -0.02 0.10 0.50 -0.51 4.01 4.08 2bcmC1 GLY 135 HA3 -0.40 0.10 0.48 -0.51 4.01 3.68 2bcmC1 TYR 136 H -0.72 0.57 0.32 -0.55 8.29 7.91 2bcmC1 TYR 136 HA 0.12 0.16 0.78 -0.75 4.56 4.87 2bcmC1 TYR 136 HB2 0.02 0.05 0.04 -0.04 3.06 3.12 2bcmC1 TYR 136 HB3 0.02 -0.02 -0.17 -0.04 2.98 2.77 2bcmC1 TYR 136 HD2 -0.06 0.04 -0.31 -0.04 7.15 6.78 2bcmC1 TYR 136 HE2 -0.08 -0.02 -0.12 -0.04 6.85 6.59 2bcmC1 TRP 137 H 0.36 0.62 0.26 -0.55 7.97 8.66 2bcmC1 TRP 137 HA -0.08 0.33 0.83 -0.75 4.62 4.95 2bcmC1 TRP 137 HB2 -0.09 -0.07 -0.12 -0.04 3.23 2.91 2bcmC1 TRP 137 HB3 -0.08 -0.05 0.08 -0.04 3.23 3.14 2bcmC1 TRP 137 HD1 -0.19 -0.10 -0.19 -0.04 7.22 6.70 2bcmC1 TRP 137 HE1 -0.26 -0.09 -0.09 -0.04 10.20 9.73 2bcmC1 TRP 137 HE3 -0.12 -0.09 -0.31 -0.04 7.59 7.02 2bcmC1 TRP 137 HZ2 -0.20 -0.09 -0.07 -0.04 7.44 7.05 2bcmC1 TRP 137 HZ3 -0.09 -0.08 -0.13 -0.04 7.13 6.79 2bcmC1 TRP 137 HH2 -0.11 -0.08 -0.07 -0.04 7.19 6.89 2bcmC1 THR 138 H -0.65 0.81 0.18 -0.55 8.28 8.07 2bcmC1 THR 138 HA -0.13 0.13 0.62 -0.75 4.39 4.25 2bcmC1 THR 138 HB -0.18 -0.04 0.06 -0.04 4.32 4.12 2bcmC1 THR 138 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06