============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TRP 9 1.040 42.800 15.662 7.505 -99.200 -91.000 TRP6 9 1.020 43.475 13.754 8.711 -99.200 -91.000 TYR 10 0.840 46.759 17.338 0.197 -99.200 -91.000 PHE 17 1.000 38.140 16.411 5.171 -99.200 -91.000 TYR 31 0.840 36.595 16.331 -1.155 -99.200 -91.000 TYR 42 0.840 32.667 21.894 -6.257 -99.200 -91.000 TYR 48 0.840 34.459 16.398 16.567 -99.200 -91.000 TRP 63 1.040 33.319 15.109 4.418 -99.200 -91.000 TRP6 63 1.020 34.897 13.553 5.261 -99.200 -91.000 TRP 67 1.040 29.840 16.496 -5.768 -99.200 -91.000 TRP6 67 1.020 32.042 17.006 -5.059 -99.200 -91.000 TYR 71 0.840 33.894 30.235 -10.318 -99.200 -91.000 HIS 75 0.900 21.722 20.141 -12.106 -99.200 -91.000 TRP 80 1.040 34.003 11.097 1.260 -99.200 -91.000 TRP6 80 1.020 33.154 13.039 0.182 -99.200 -91.000 TYR 84 0.840 41.868 11.543 14.455 -99.200 -91.000 TRP 96 1.040 33.490 7.383 -2.035 -99.200 -91.000 TRP6 96 1.020 32.388 7.096 -4.108 -99.200 -91.000 TRP 108 1.040 17.057 1.459 -13.152 -99.200 -91.000 TRP6 108 1.020 18.930 0.019 -13.375 -99.200 -91.000 HIS 115 0.900 37.502 1.206 -1.465 -99.200 -91.000 PHE 118 1.000 39.586 11.874 2.419 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sleB1 ALA 13 HA 0.12 0.07 0.17 -0.75 4.34 3.95 1sleB1 ALA 13 HB3 0.04 -0.02 0.00 -0.04 1.41 1.39 1sleB1 GLU 14 H 0.10 0.15 0.04 -0.55 8.60 8.35 1sleB1 GLU 14 HA -0.30 0.06 0.18 -0.75 4.29 3.48 1sleB1 GLU 14 HB2 -0.03 0.21 -0.05 -0.04 2.09 2.18 1sleB1 GLU 14 HB3 0.18 0.05 -0.07 -0.04 1.99 2.10 1sleB1 GLU 14 HG2 0.05 0.00 -0.03 -0.04 2.34 2.32 1sleB1 GLU 14 HG3 0.03 -0.08 0.08 -0.04 2.34 2.33 1sleB1 ALA 15 H -0.03 0.07 -0.10 -0.55 8.40 7.79 1sleB1 ALA 15 HA -0.06 0.05 0.35 -0.75 4.34 3.93 1sleB1 ALA 15 HB3 -0.02 0.01 0.08 -0.04 1.41 1.44 1sleB1 GLY 16 H -0.06 0.16 -0.15 -0.55 8.43 7.83 1sleB1 GLY 16 HA2 0.03 0.03 0.21 -0.51 4.01 3.76 1sleB1 GLY 16 HA3 -0.00 0.02 0.24 -0.51 4.01 3.76 1sleB1 ILE 17 H -0.28 0.31 -0.39 -0.55 8.25 7.33 1sleB1 ILE 17 HA -0.02 0.02 0.44 -0.75 4.18 3.86 1sleB1 ILE 17 HB -0.45 0.07 -0.03 -0.04 1.89 1.43 1sleB1 ILE 17 HG12 -0.79 -0.06 -0.14 -0.04 1.49 0.46 1sleB1 ILE 17 HG13 -0.77 0.12 -0.15 -0.04 1.21 0.37 1sleB1 ILE 17 HG23 -0.35 -0.04 -0.21 -0.04 0.93 0.29 1sleB1 ILE 17 HD13 -0.48 -0.02 -0.18 -0.04 0.88 0.16 1sleB1 THR 18 H -0.12 0.40 -0.11 -0.55 8.28 7.90 1sleB1 THR 18 HA -0.12 0.05 0.35 -0.75 4.39 3.90 1sleB1 THR 18 HB -0.08 0.15 0.22 -0.04 4.32 4.57 1sleB1 THR 18 HG23 -0.10 -0.01 0.07 -0.04 1.22 1.15 1sleB1 GLY 19 H -0.10 0.41 0.41 -0.55 8.43 8.60 1sleB1 GLY 19 HA2 -0.14 -0.04 0.29 -0.51 4.01 3.61 1sleB1 GLY 19 HA3 -0.21 0.17 0.76 -0.51 4.01 4.21 1sleB1 THR 20 H -0.28 0.14 0.23 -0.55 8.28 7.82 1sleB1 THR 20 HA -0.20 0.26 1.04 -0.75 4.39 4.73 1sleB1 THR 20 HB -0.18 -0.08 0.18 -0.04 4.32 4.20 1sleB1 THR 20 HG23 -0.31 0.01 -0.05 -0.04 1.22 0.83 1sleB1 TRP 21 H -0.09 0.65 0.41 -0.55 7.97 8.39 1sleB1 TRP 21 HE1 -0.25 0.40 -0.23 -0.04 10.20 10.08 1sleB1 TRP 21 HA -0.05 0.26 0.98 -0.75 4.62 5.05 1sleB1 TRP 21 HB2 0.20 -0.04 -0.06 -0.04 3.23 3.29 1sleB1 TRP 21 HB3 0.25 -0.05 -0.13 -0.04 3.23 3.26 1sleB1 TRP 21 HD1 -0.48 0.07 -0.36 -0.04 7.22 6.41 1sleB1 TRP 21 HE3 0.21 -0.07 -0.73 -0.04 7.59 6.95 1sleB1 TRP 21 HZ2 0.04 0.21 -0.08 -0.04 7.44 7.57 1sleB1 TRP 21 HZ3 0.15 0.05 -0.49 -0.04 7.13 6.81 1sleB1 TRP 21 HH2 0.32 -0.03 -0.26 -0.04 7.19 7.19 1sleB1 TYR 22 H 0.44 0.47 0.33 -0.55 8.29 8.98 1sleB1 TYR 22 HA 0.26 0.31 1.02 -0.75 4.56 5.39 1sleB1 TYR 22 HB2 0.11 -0.03 0.07 -0.04 3.06 3.17 1sleB1 TYR 22 HB3 0.09 0.03 0.06 -0.04 2.98 3.13 1sleB1 TYR 22 HD2 0.06 0.09 -0.21 -0.04 7.15 7.05 1sleB1 TYR 22 HE2 0.00 -0.03 -0.10 -0.04 6.85 6.69 1sleB1 ASN 23 H 0.20 0.33 0.23 -0.55 8.53 8.75 1sleB1 ASN 23 HD21 0.20 0.03 -0.06 -0.04 7.03 7.15 1sleB1 ASN 23 HD22 -0.02 0.05 -0.09 -0.04 7.74 7.64 1sleB1 ASN 23 HA -0.08 0.47 1.22 -0.75 4.76 5.61 1sleB1 ASN 23 HB2 -0.35 -0.07 0.22 -0.04 2.88 2.64 1sleB1 ASN 23 HB3 -1.15 0.05 -0.06 -0.04 2.79 1.58 1sleB1 GLN 24 H -0.03 0.20 0.26 -0.55 8.47 8.36 1sleB1 GLN 24 HE21 0.11 0.06 0.24 -0.04 6.97 7.34 1sleB1 GLN 24 HE22 0.06 0.04 0.07 -0.04 7.69 7.82 1sleB1 GLN 24 HA 0.04 0.17 0.55 -0.75 4.36 4.37 1sleB1 GLN 24 HB2 0.04 0.05 0.15 -0.04 2.15 2.35 1sleB1 GLN 24 HB3 0.04 0.03 0.19 -0.04 2.02 2.24 1sleB1 GLN 24 HG2 0.04 0.03 -0.12 -0.04 2.40 2.32 1sleB1 GLN 24 HG3 0.05 0.05 0.06 -0.04 2.39 2.51 1sleB1 LEU 25 H 0.04 -0.01 -0.24 -0.55 8.37 7.62 1sleB1 LEU 25 HA 0.04 0.25 0.80 -0.75 4.35 4.68 1sleB1 LEU 25 HB2 0.07 -0.08 -0.04 -0.04 1.64 1.55 1sleB1 LEU 25 HB3 0.04 0.04 0.09 -0.04 1.64 1.77 1sleB1 LEU 25 HG 0.06 -0.06 -0.01 -0.04 1.64 1.58 1sleB1 LEU 25 HD13 0.05 0.00 -0.04 -0.04 0.93 0.90 1sleB1 LEU 25 HD23 0.03 0.03 -0.04 -0.04 0.89 0.88 1sleB1 GLY 26 H 0.07 0.29 -0.35 -0.55 8.43 7.89 1sleB1 GLY 26 HA2 0.05 0.10 0.27 -0.51 4.01 3.92 1sleB1 GLY 26 HA3 0.04 0.13 0.62 -0.51 4.01 4.30 1sleB1 SER 27 H 0.13 -0.11 -0.05 -0.55 8.46 7.87 1sleB1 SER 27 HA 0.12 0.27 0.82 -0.75 4.49 4.95 1sleB1 SER 27 HB2 0.19 -0.18 0.02 -0.04 3.95 3.94 1sleB1 SER 27 HB3 -0.01 0.18 0.03 -0.04 3.93 4.08 1sleB1 THR 28 H -0.00 0.59 0.35 -0.55 8.28 8.67 1sleB1 THR 28 HA -0.10 0.29 0.92 -0.75 4.39 4.75 1sleB1 THR 28 HB 0.01 -0.07 0.15 -0.04 4.32 4.37 1sleB1 THR 28 HG23 -0.14 0.00 -0.07 -0.04 1.22 0.98 1sleB1 PHE 29 H -0.12 0.61 0.32 -0.55 8.34 8.60 1sleB1 PHE 29 HA -0.31 0.19 0.85 -0.75 4.62 4.59 1sleB1 PHE 29 HB2 -0.38 -0.01 -0.16 -0.04 3.15 2.55 1sleB1 PHE 29 HB3 -0.22 -0.01 -0.02 -0.04 3.06 2.77 1sleB1 PHE 29 HD2 -0.59 -0.01 -0.18 -0.04 7.28 6.47 1sleB1 PHE 29 HE2 -1.47 -0.00 -0.26 -0.04 7.38 5.60 1sleB1 PHE 29 HZ -1.54 -0.00 -0.26 -0.04 7.32 5.48 1sleB1 ILE 30 H -0.21 0.63 0.29 -0.55 8.25 8.41 1sleB1 ILE 30 HA -0.29 0.23 1.02 -0.75 4.18 4.38 1sleB1 ILE 30 HB -0.14 -0.07 0.23 -0.04 1.89 1.87 1sleB1 ILE 30 HG12 -0.10 0.01 -0.02 -0.04 1.49 1.34 1sleB1 ILE 30 HG13 -0.17 0.03 -0.16 -0.04 1.21 0.87 1sleB1 ILE 30 HG23 -0.14 0.00 -0.06 -0.04 0.93 0.69 1sleB1 ILE 30 HD13 -0.07 0.01 -0.12 -0.04 0.88 0.67 1sleB1 VAL 31 H -0.36 0.64 0.32 -0.55 8.24 8.29 1sleB1 VAL 31 HA -0.34 0.24 0.97 -0.75 4.13 4.25 1sleB1 VAL 31 HB -1.27 -0.07 -0.39 -0.04 2.12 0.35 1sleB1 VAL 31 HG13 -0.64 0.02 -0.14 -0.04 0.97 0.16 1sleB1 VAL 31 HG23 -0.38 -0.01 -0.22 -0.04 0.95 0.30 1sleB1 THR 32 H -0.19 0.59 0.33 -0.55 8.28 8.46 1sleB1 THR 32 HA -0.14 0.15 0.79 -0.75 4.39 4.43 1sleB1 THR 32 HB -0.09 -0.05 0.09 -0.04 4.32 4.24 1sleB1 THR 32 HG23 -0.07 0.01 -0.12 -0.04 1.22 1.00 1sleB1 ALA 33 H -0.15 0.21 0.05 -0.55 8.40 7.96 1sleB1 ALA 33 HA -0.14 0.28 0.96 -0.75 4.34 4.69 1sleB1 ALA 33 HB3 -0.49 0.02 0.04 -0.04 1.41 0.95 1sleB1 GLY 34 H 0.09 0.77 0.22 -0.55 8.43 8.97 1sleB1 GLY 34 HA2 0.03 0.14 0.76 -0.51 4.01 4.43 1sleB1 GLY 34 HA3 0.04 -0.02 0.31 -0.51 4.01 3.83 1sleB1 ALA 35 H 0.03 0.19 0.16 -0.55 8.40 8.23 1sleB1 ALA 35 HA 0.07 0.12 0.28 -0.75 4.34 4.05 1sleB1 ALA 35 HB3 0.01 0.02 0.11 -0.04 1.41 1.52 1sleB1 ASP 36 H 0.01 0.03 -0.25 -0.55 8.40 7.64 1sleB1 ASP 36 HA -0.03 0.21 0.77 -0.75 4.63 4.82 1sleB1 ASP 36 HB2 -0.02 0.05 0.16 -0.04 2.71 2.87 1sleB1 ASP 36 HB3 -0.01 0.01 0.07 -0.04 2.70 2.73 1sleB1 GLY 37 H -0.04 0.42 -0.20 -0.55 8.43 8.06 1sleB1 GLY 37 HA2 -0.71 0.05 0.29 -0.51 4.01 3.13 1sleB1 GLY 37 HA3 -0.22 0.18 0.78 -0.51 4.01 4.24 1sleB1 ALA 38 H 0.07 -0.05 -0.06 -0.55 8.40 7.81 1sleB1 ALA 38 HA 0.08 0.28 0.72 -0.75 4.34 4.67 1sleB1 ALA 38 HB3 0.03 -0.01 0.04 -0.04 1.41 1.43 1sleB1 LEU 39 H 0.07 0.50 0.31 -0.55 8.37 8.70 1sleB1 LEU 39 HA -0.04 0.34 0.90 -0.75 4.35 4.81 1sleB1 LEU 39 HB2 0.09 -0.03 -0.32 -0.04 1.64 1.35 1sleB1 LEU 39 HB3 -0.01 -0.05 -0.15 -0.04 1.64 1.39 1sleB1 LEU 39 HG -0.16 0.01 -0.21 -0.04 1.64 1.24 1sleB1 LEU 39 HD13 -0.13 0.03 -0.24 -0.04 0.93 0.55 1sleB1 LEU 39 HD23 0.12 -0.01 -0.26 -0.04 0.89 0.70 1sleB1 THR 40 H -0.09 0.44 0.30 -0.55 8.28 8.37 1sleB1 THR 40 HA -0.04 0.24 0.80 -0.75 4.39 4.64 1sleB1 THR 40 HB -0.04 0.03 0.11 -0.04 4.32 4.38 1sleB1 THR 40 HG23 -0.01 -0.01 -0.04 -0.04 1.22 1.12 1sleB1 GLY 41 H -0.05 0.42 0.31 -0.55 8.43 8.57 1sleB1 GLY 41 HA2 -0.09 -0.00 0.43 -0.51 4.01 3.83 1sleB1 GLY 41 HA3 -0.17 0.35 0.72 -0.51 4.01 4.40 1sleB1 THR 42 H -0.11 0.55 0.34 -0.55 8.28 8.51 1sleB1 THR 42 HA 0.06 0.26 1.00 -0.75 4.39 4.96 1sleB1 THR 42 HB -0.03 -0.02 0.08 -0.04 4.32 4.31 1sleB1 THR 42 HG23 0.04 0.01 -0.12 -0.04 1.22 1.11 1sleB1 TYR 43 H 0.24 0.52 0.31 -0.55 8.29 8.80 1sleB1 TYR 43 HA 0.14 0.27 1.06 -0.75 4.56 5.27 1sleB1 TYR 43 HB2 0.08 -0.02 -0.04 -0.04 3.06 3.03 1sleB1 TYR 43 HB3 0.22 -0.05 0.02 -0.04 2.98 3.13 1sleB1 TYR 43 HD2 0.21 -0.04 -0.23 -0.04 7.15 7.04 1sleB1 TYR 43 HE2 0.02 -0.04 -0.19 -0.04 6.85 6.60 1sleB1 GLU 44 H -0.15 0.76 0.35 -0.55 8.60 9.01 1sleB1 GLU 44 HA 0.27 0.33 1.17 -0.75 4.29 5.31 1sleB1 GLU 44 HB2 0.04 -0.08 0.17 -0.04 2.09 2.18 1sleB1 GLU 44 HB3 0.10 0.10 -0.03 -0.04 1.99 2.12 1sleB1 GLU 44 HG2 0.09 0.06 -0.07 -0.04 2.34 2.38 1sleB1 GLU 44 HG3 0.06 -0.10 -0.18 -0.04 2.34 2.08 1sleB1 SER 45 H 0.29 0.45 0.15 -0.55 8.46 8.80 1sleB1 SER 45 HA 0.23 0.10 0.62 -0.75 4.49 4.68 1sleB1 SER 45 HB2 0.12 -0.09 0.13 -0.04 3.95 4.07 1sleB1 SER 45 HB3 0.37 0.02 -0.07 -0.04 3.93 4.21 1sleB1 ALA 46 H 0.09 0.09 0.03 -0.55 8.40 8.07 1sleB1 ALA 46 HA 0.04 -0.01 0.22 -0.75 4.34 3.84 1sleB1 ALA 46 HB3 0.03 0.01 0.04 -0.04 1.41 1.45 1sleB1 VAL 47 H 0.05 0.10 0.03 -0.55 8.24 7.88 1sleB1 VAL 47 HA 0.05 0.18 0.42 -0.75 4.13 4.02 1sleB1 VAL 47 HB 0.01 -0.01 0.17 -0.04 2.12 2.25 1sleB1 VAL 47 HG13 0.02 0.01 0.08 -0.04 0.97 1.03 1sleB1 VAL 47 HG23 0.01 -0.02 -0.08 -0.04 0.95 0.82 1sleB1 GLY 48 H 0.07 0.39 -0.18 -0.55 8.43 8.17 1sleB1 GLY 48 HA2 0.07 -0.04 0.26 -0.51 4.01 3.78 1sleB1 GLY 48 HA3 0.04 0.00 0.27 -0.51 4.01 3.81 1sleB1 ASN 49 H 0.02 0.32 0.35 -0.55 8.53 8.68 1sleB1 ASN 49 HD21 -0.03 -0.00 -0.09 -0.04 7.03 6.87 1sleB1 ASN 49 HD22 0.02 0.03 -0.13 -0.04 7.74 7.62 1sleB1 ASN 49 HA -0.00 -0.01 0.29 -0.75 4.76 4.29 1sleB1 ASN 49 HB2 0.01 0.17 -0.13 -0.04 2.88 2.90 1sleB1 ASN 49 HB3 0.02 0.18 -0.06 -0.04 2.79 2.89 1sleB1 ALA 50 H -0.05 0.07 0.04 -0.55 8.40 7.92 1sleB1 ALA 50 HA -0.03 0.15 0.56 -0.75 4.34 4.28 1sleB1 ALA 50 HB3 -0.07 -0.01 0.09 -0.04 1.41 1.37 1sleB1 GLU 51 H -0.17 0.12 -0.04 -0.55 8.60 7.97 1sleB1 GLU 51 HA -0.05 0.28 1.02 -0.75 4.29 4.80 1sleB1 GLU 51 HB2 -0.42 -0.01 0.16 -0.04 2.09 1.78 1sleB1 GLU 51 HB3 0.03 -0.03 0.15 -0.04 1.99 2.09 1sleB1 GLU 51 HG2 0.09 -0.01 0.02 -0.04 2.34 2.40 1sleB1 GLU 51 HG3 -0.01 0.22 -0.20 -0.04 2.34 2.31 1sleB1 SER 52 H -0.02 0.43 -0.43 -0.55 8.46 7.90 1sleB1 SER 52 HA -0.05 0.09 0.27 -0.75 4.49 4.05 1sleB1 SER 52 HB2 0.22 -0.14 0.13 -0.04 3.95 4.13 1sleB1 SER 52 HB3 0.09 0.03 0.09 -0.04 3.93 4.10 1sleB1 ARG 53 H -0.16 0.10 -0.08 -0.55 8.46 7.76 1sleB1 ARG 53 HA 0.11 0.31 0.94 -0.75 4.34 4.95 1sleB1 ARG 53 HB2 -0.02 -0.08 0.16 -0.04 1.90 1.92 1sleB1 ARG 53 HB3 0.01 0.02 -0.05 -0.04 1.80 1.73 1sleB1 ARG 53 HG2 0.05 0.02 -0.05 -0.04 1.67 1.65 1sleB1 ARG 53 HG3 0.03 0.03 -0.10 -0.04 1.67 1.59 1sleB1 ARG 53 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 1sleB1 ARG 53 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1sleB1 TYR 54 H 0.30 0.56 0.32 -0.55 8.29 8.92 1sleB1 TYR 54 HA 0.08 0.14 0.85 -0.75 4.56 4.88 1sleB1 TYR 54 HB2 0.06 -0.01 0.04 -0.04 3.06 3.10 1sleB1 TYR 54 HB3 -0.05 0.12 0.11 -0.04 2.98 3.11 1sleB1 TYR 54 HD2 0.29 0.19 -0.21 -0.04 7.15 7.37 1sleB1 TYR 54 HE2 0.27 -0.02 -0.31 -0.04 6.85 6.75 1sleB1 VAL 55 H 0.10 0.17 0.27 -0.55 8.24 8.22 1sleB1 VAL 55 HA 0.04 0.18 0.84 -0.75 4.13 4.44 1sleB1 VAL 55 HB 0.02 -0.03 0.23 -0.04 2.12 2.30 1sleB1 VAL 55 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1sleB1 VAL 55 HG23 0.02 -0.01 0.10 -0.04 0.95 1.02 1sleB1 LEU 56 H 0.02 0.55 0.36 -0.55 8.37 8.75 1sleB1 LEU 56 HA 0.05 0.33 0.95 -0.75 4.35 4.93 1sleB1 LEU 56 HB2 0.15 0.02 -0.02 -0.04 1.64 1.74 1sleB1 LEU 56 HB3 0.09 -0.03 -0.14 -0.04 1.64 1.52 1sleB1 LEU 56 HG -0.04 -0.05 -0.43 -0.04 1.64 1.08 1sleB1 LEU 56 HD13 -0.23 0.00 -0.46 -0.04 0.93 0.20 1sleB1 LEU 56 HD23 0.04 -0.01 -0.36 -0.04 0.89 0.52 1sleB1 THR 57 H 0.11 0.39 0.30 -0.55 8.28 8.54 1sleB1 THR 57 HA 0.03 0.25 0.80 -0.75 4.39 4.72 1sleB1 THR 57 HB 0.03 0.00 -0.16 -0.04 4.32 4.14 1sleB1 THR 57 HG23 0.04 0.00 0.02 -0.04 1.22 1.24 1sleB1 GLY 58 H 0.07 0.52 0.37 -0.55 8.43 8.84 1sleB1 GLY 58 HA2 0.14 0.06 0.62 -0.51 4.01 4.32 1sleB1 GLY 58 HA3 0.22 0.14 0.58 -0.51 4.01 4.43 1sleB1 ARG 59 H 0.16 0.51 0.36 -0.55 8.46 8.94 1sleB1 ARG 59 HA 0.12 0.29 1.01 -0.75 4.34 5.00 1sleB1 ARG 59 HB2 0.07 -0.07 0.03 -0.04 1.90 1.89 1sleB1 ARG 59 HB3 0.03 0.08 0.05 -0.04 1.80 1.92 1sleB1 ARG 59 HG2 0.06 -0.11 -0.36 -0.04 1.67 1.22 1sleB1 ARG 59 HG3 0.03 -0.03 -0.07 -0.04 1.67 1.56 1sleB1 ARG 59 HD2 0.04 0.09 0.04 -0.04 3.22 3.35 1sleB1 ARG 59 HD3 0.02 -0.06 -0.05 -0.04 3.22 3.09 1sleB1 TYR 60 H 0.04 0.59 0.31 -0.55 8.29 8.68 1sleB1 TYR 60 HA 0.04 0.22 1.02 -0.75 4.56 5.09 1sleB1 TYR 60 HB2 0.02 0.10 0.04 -0.04 3.06 3.18 1sleB1 TYR 60 HB3 0.02 -0.06 -0.21 -0.04 2.98 2.68 1sleB1 TYR 60 HD2 -0.02 0.09 -0.31 -0.04 7.15 6.87 1sleB1 TYR 60 HE2 -0.03 0.03 -0.17 -0.04 6.85 6.63 1sleB1 ASP 61 H 0.10 0.51 0.19 -0.55 8.40 8.65 1sleB1 ASP 61 HA -0.12 0.05 0.64 -0.75 4.63 4.45 1sleB1 ASP 61 HB2 0.02 0.02 0.13 -0.04 2.71 2.84 1sleB1 ASP 61 HB3 0.06 -0.02 0.24 -0.04 2.70 2.94 1sleB1 SER 62 H -0.29 0.21 0.12 -0.55 8.46 7.95 1sleB1 SER 62 HA -0.14 0.15 0.59 -0.75 4.49 4.34 1sleB1 SER 62 HB2 -0.10 0.02 0.12 -0.04 3.95 3.94 1sleB1 SER 62 HB3 -0.46 -0.04 0.00 -0.04 3.93 3.39 1sleB1 ALA 63 H -0.05 0.04 -0.42 -0.55 8.40 7.42 1sleB1 ALA 63 HA 0.01 0.20 0.83 -0.75 4.34 4.63 1sleB1 ALA 63 HB3 -0.01 -0.01 0.07 -0.04 1.41 1.41 1sleB1 PRO 64 HA 0.04 0.01 0.43 -0.51 4.44 4.41 1sleB1 PRO 64 HB2 0.08 0.03 -0.19 -0.04 2.28 2.16 1sleB1 PRO 64 HB3 0.09 0.03 0.03 -0.04 2.02 2.13 1sleB1 PRO 64 HG2 0.12 0.13 -0.03 -0.04 2.03 2.21 1sleB1 PRO 64 HG3 0.10 0.19 -0.02 -0.04 2.03 2.26 1sleB1 PRO 64 HD2 0.06 0.08 0.02 -0.04 3.68 3.80 1sleB1 PRO 64 HD3 0.05 0.19 -0.58 -0.04 3.65 3.27 1sleB1 ALA 65 H 0.05 0.19 0.14 -0.55 8.40 8.23 1sleB1 ALA 65 HA 0.03 0.09 0.53 -0.75 4.34 4.23 1sleB1 ALA 65 HB3 0.03 -0.00 0.10 -0.04 1.41 1.50 1sleB1 THR 66 H 0.03 0.22 0.16 -0.55 8.28 8.14 1sleB1 THR 66 HA 0.04 0.02 0.92 -0.75 4.39 4.61 1sleB1 THR 66 HB 0.03 -0.00 0.08 -0.04 4.32 4.39 1sleB1 THR 66 HG23 0.04 0.01 -0.07 -0.04 1.22 1.17 1sleB1 ASP 67 H 0.03 0.20 -0.19 -0.55 8.40 7.90 1sleB1 ASP 67 HA 0.02 0.09 0.26 -0.75 4.63 4.26 1sleB1 ASP 67 HB2 0.02 0.15 0.15 -0.04 2.71 2.99 1sleB1 ASP 67 HB3 0.02 -0.24 0.17 -0.04 2.70 2.61 1sleB1 GLY 68 H 0.02 0.13 0.07 -0.55 8.43 8.11 1sleB1 GLY 68 HA2 0.03 0.24 0.87 -0.51 4.01 4.64 1sleB1 GLY 68 HA3 0.02 0.01 0.31 -0.51 4.01 3.85 1sleB1 SER 69 H 0.04 0.02 0.05 -0.55 8.46 8.02 1sleB1 SER 69 HA 0.03 0.08 0.74 -0.75 4.49 4.59 1sleB1 SER 69 HB2 0.04 0.28 0.11 -0.04 3.95 4.34 1sleB1 SER 69 HB3 0.04 0.02 0.14 -0.04 3.93 4.09 1sleB1 GLY 70 H 0.04 0.04 0.17 -0.55 8.43 8.13 1sleB1 GLY 70 HA2 0.06 0.16 0.71 -0.51 4.01 4.43 1sleB1 GLY 70 HA3 0.06 -0.02 0.34 -0.51 4.01 3.87 1sleB1 THR 71 H 0.19 0.64 0.34 -0.55 8.28 8.90 1sleB1 THR 71 HA 0.13 0.09 0.92 -0.75 4.39 4.78 1sleB1 THR 71 HB 0.30 -0.09 0.17 -0.04 4.32 4.65 1sleB1 THR 71 HG23 0.21 0.03 -0.06 -0.04 1.22 1.37 1sleB1 ALA 72 H 0.10 0.11 0.22 -0.55 8.40 8.28 1sleB1 ALA 72 HA 0.10 0.23 0.69 -0.75 4.34 4.61 1sleB1 ALA 72 HB3 0.06 -0.00 0.14 -0.04 1.41 1.57 1sleB1 LEU 73 H 0.12 0.53 0.43 -0.55 8.37 8.90 1sleB1 LEU 73 HA 0.16 0.19 0.76 -0.75 4.35 4.71 1sleB1 LEU 73 HB2 0.21 0.03 0.08 -0.04 1.64 1.91 1sleB1 LEU 73 HB3 0.18 0.04 -0.32 -0.04 1.64 1.50 1sleB1 LEU 73 HG 0.34 -0.03 -0.33 -0.04 1.64 1.58 1sleB1 LEU 73 HD13 0.02 0.00 -0.21 -0.04 0.93 0.70 1sleB1 LEU 73 HD23 0.17 -0.00 -0.32 -0.04 0.89 0.70 1sleB1 GLY 74 H 0.23 0.47 0.34 -0.55 8.43 8.92 1sleB1 GLY 74 HA2 0.10 0.12 0.55 -0.51 4.01 4.27 1sleB1 GLY 74 HA3 0.09 0.04 0.55 -0.51 4.01 4.17 1sleB1 TRP 75 H -0.09 0.50 0.38 -0.55 7.97 8.21 1sleB1 TRP 75 HE1 -1.49 -0.01 -0.24 -0.04 10.20 8.42 1sleB1 TRP 75 HA 0.04 0.16 0.70 -0.75 4.62 4.76 1sleB1 TRP 75 HB2 -0.01 0.04 -0.07 -0.04 3.23 3.15 1sleB1 TRP 75 HB3 -0.01 0.03 -0.23 -0.04 3.23 2.98 1sleB1 TRP 75 HD1 -0.17 0.07 -0.35 -0.04 7.22 6.72 1sleB1 TRP 75 HE3 -0.13 -0.03 -0.37 -0.04 7.59 7.02 1sleB1 TRP 75 HZ2 -2.05 -0.01 -0.23 -0.04 7.44 5.11 1sleB1 TRP 75 HZ3 -0.36 0.02 -0.30 -0.04 7.13 6.45 1sleB1 TRP 75 HH2 -1.31 0.00 -0.26 -0.04 7.19 5.58 1sleB1 THR 76 H 0.25 0.49 0.36 -0.55 8.28 8.83 1sleB1 THR 76 HA 0.08 0.27 1.09 -0.75 4.39 5.08 1sleB1 THR 76 HB 0.04 -0.02 0.11 -0.04 4.32 4.41 1sleB1 THR 76 HG23 -0.04 -0.00 -0.14 -0.04 1.22 1.00 1sleB1 VAL 77 H -0.03 0.62 0.32 -0.55 8.24 8.59 1sleB1 VAL 77 HA -0.17 0.30 0.81 -0.75 4.13 4.33 1sleB1 VAL 77 HB -0.66 -0.07 0.07 -0.04 2.12 1.42 1sleB1 VAL 77 HG13 -1.10 0.02 -0.22 -0.04 0.97 -0.37 1sleB1 VAL 77 HG23 -0.07 0.00 -0.20 -0.04 0.95 0.65 1sleB1 ALA 78 H -0.24 0.33 0.20 -0.55 8.40 8.14 1sleB1 ALA 78 HA -0.26 0.13 0.99 -0.75 4.34 4.45 1sleB1 ALA 78 HB3 -0.07 0.01 0.13 -0.04 1.41 1.45 1sleB1 TRP 79 H -0.10 0.66 0.23 -0.55 7.97 8.21 1sleB1 TRP 79 HE1 -0.27 -0.01 -0.16 -0.04 10.20 9.72 1sleB1 TRP 79 HA -0.33 0.13 0.41 -0.75 4.62 4.08 1sleB1 TRP 79 HB2 -0.13 -0.01 0.12 -0.04 3.23 3.17 1sleB1 TRP 79 HB3 -0.25 -0.04 0.09 -0.04 3.23 2.98 1sleB1 TRP 79 HD1 -0.15 -0.01 -0.46 -0.04 7.22 6.56 1sleB1 TRP 79 HE3 -1.45 0.00 -0.15 -0.04 7.59 5.95 1sleB1 TRP 79 HZ2 -0.19 -0.01 -0.12 -0.04 7.44 7.08 1sleB1 TRP 79 HZ3 -0.09 0.03 -0.19 -0.04 7.13 6.84 1sleB1 TRP 79 HH2 -0.10 -0.00 -0.17 -0.04 7.19 6.88 1sleB1 LYS 80 H 0.17 0.71 0.17 -0.55 8.42 8.91 1sleB1 LYS 80 HA 0.19 0.20 0.92 -0.75 4.32 4.88 1sleB1 LYS 80 HB2 0.03 -0.10 -0.03 -0.04 1.87 1.73 1sleB1 LYS 80 HB3 0.06 -0.01 0.08 -0.04 1.79 1.88 1sleB1 LYS 80 HG2 0.04 0.17 0.06 -0.04 1.46 1.69 1sleB1 LYS 80 HG3 -0.00 -0.03 0.14 -0.04 1.46 1.53 1sleB1 LYS 80 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 1sleB1 LYS 80 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 1sleB1 LYS 80 HE2 0.00 0.00 -0.02 -0.04 2.99 2.94 1sleB1 LYS 80 HE3 0.01 -0.03 -0.02 -0.04 2.99 2.90 1sleB1 ASN 81 H 0.16 0.62 0.34 -0.55 8.53 9.11 1sleB1 ASN 81 HD21 -0.15 0.04 -0.10 -0.04 7.03 6.79 1sleB1 ASN 81 HD22 -0.49 0.44 0.03 -0.04 7.74 7.69 1sleB1 ASN 81 HA 0.03 0.16 0.40 -0.75 4.76 4.60 1sleB1 ASN 81 HB2 -0.06 -0.07 0.33 -0.04 2.88 3.03 1sleB1 ASN 81 HB3 -0.12 0.16 0.18 -0.04 2.79 2.97 1sleB1 ASN 82 H -0.15 0.18 0.19 -0.55 8.53 8.20 1sleB1 ASN 82 HD21 -0.07 0.02 -0.01 -0.04 7.03 6.92 1sleB1 ASN 82 HD22 -0.10 0.05 -0.07 -0.04 7.74 7.57 1sleB1 ASN 82 HA -0.17 0.18 0.57 -0.75 4.76 4.59 1sleB1 ASN 82 HB2 -0.64 -0.01 0.13 -0.04 2.88 2.32 1sleB1 ASN 82 HB3 -0.45 0.04 0.15 -0.04 2.79 2.50 1sleB1 TYR 83 H -0.04 -0.08 -0.31 -0.55 8.29 7.31 1sleB1 TYR 83 HA 0.01 0.24 0.90 -0.75 4.56 4.96 1sleB1 TYR 83 HB2 -0.00 0.01 0.06 -0.04 3.06 3.09 1sleB1 TYR 83 HB3 0.01 0.02 0.06 -0.04 2.98 3.03 1sleB1 TYR 83 HD2 -0.03 0.02 0.03 -0.04 7.15 7.13 1sleB1 TYR 83 HE2 -0.02 0.00 0.01 -0.04 6.85 6.80 1sleB1 ARG 84 H 0.13 0.02 0.03 -0.55 8.46 8.09 1sleB1 ARG 84 HA 0.09 0.25 0.89 -0.75 4.34 4.82 1sleB1 ARG 84 HB2 0.25 -0.05 -0.10 -0.04 1.90 1.97 1sleB1 ARG 84 HB3 0.13 0.02 0.01 -0.04 1.80 1.92 1sleB1 ARG 84 HG2 0.19 -0.11 -0.27 -0.04 1.67 1.44 1sleB1 ARG 84 HG3 0.17 0.00 -0.09 -0.04 1.67 1.71 1sleB1 ARG 84 HD2 0.11 0.25 -0.13 -0.04 3.22 3.40 1sleB1 ARG 84 HD3 0.09 -0.01 -0.09 -0.04 3.22 3.17 1sleB1 ASN 85 H 0.04 0.27 0.10 -0.55 8.53 8.39 1sleB1 ASN 85 HD21 -0.12 -0.01 0.01 -0.04 7.03 6.87 1sleB1 ASN 85 HD22 -0.09 0.04 0.02 -0.04 7.74 7.67 1sleB1 ASN 85 HA 0.04 0.20 0.87 -0.75 4.76 5.12 1sleB1 ASN 85 HB2 -0.06 0.07 -0.01 -0.04 2.88 2.84 1sleB1 ASN 85 HB3 -0.20 0.02 0.19 -0.04 2.79 2.76 1sleB1 ALA 86 H 0.08 0.66 0.24 -0.55 8.40 8.83 1sleB1 ALA 86 HA 0.02 0.22 0.89 -0.75 4.34 4.72 1sleB1 ALA 86 HB3 0.00 -0.00 0.09 -0.04 1.41 1.46 1sleB1 HIS 87 H -0.13 0.06 -0.14 -0.55 8.41 7.65 1sleB1 HIS 87 HA 0.05 -0.01 0.31 -0.75 4.63 4.22 1sleB1 HIS 87 HB2 0.02 0.17 -0.10 -0.04 3.26 3.32 1sleB1 HIS 87 HB3 0.02 -0.05 0.22 -0.04 3.20 3.35 1sleB1 HIS 87 HD2 0.02 0.06 -0.12 -0.04 6.97 6.88 1sleB1 HIS 87 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.72 1sleB1 SER 88 H 0.13 0.11 0.03 -0.55 8.46 8.18 1sleB1 SER 88 HA 0.08 0.26 0.75 -0.75 4.49 4.83 1sleB1 SER 88 HB2 0.13 -0.01 -0.06 -0.04 3.95 3.97 1sleB1 SER 88 HB3 0.06 0.11 -0.04 -0.04 3.93 4.02 1sleB1 ALA 89 H 0.07 0.60 0.33 -0.55 8.40 8.86 1sleB1 ALA 89 HA -0.19 0.14 0.97 -0.75 4.34 4.50 1sleB1 ALA 89 HB3 -0.05 0.00 0.03 -0.04 1.41 1.34 1sleB1 THR 90 H -0.24 0.55 0.38 -0.55 8.28 8.43 1sleB1 THR 90 HA -0.17 0.34 1.14 -0.75 4.39 4.95 1sleB1 THR 90 HB -0.44 -0.06 0.06 -0.04 4.32 3.84 1sleB1 THR 90 HG23 -1.40 -0.00 -0.23 -0.04 1.22 -0.45 1sleB1 THR 91 H -0.23 0.56 0.38 -0.55 8.28 8.44 1sleB1 THR 91 HA -0.06 0.27 1.09 -0.75 4.39 4.93 1sleB1 THR 91 HB -0.05 0.06 0.06 -0.04 4.32 4.35 1sleB1 THR 91 HG23 -0.04 -0.01 -0.07 -0.04 1.22 1.06 1sleB1 TRP 92 H -0.11 0.60 0.33 -0.55 7.97 8.25 1sleB1 TRP 92 HE1 0.17 -0.03 -0.21 -0.04 10.20 10.08 1sleB1 TRP 92 HA -0.19 0.22 1.00 -0.75 4.62 4.88 1sleB1 TRP 92 HB2 -2.00 -0.04 0.06 -0.04 3.23 1.21 1sleB1 TRP 92 HB3 -0.88 0.02 -0.11 -0.04 3.23 2.22 1sleB1 TRP 92 HD1 0.13 -0.01 -0.23 -0.04 7.22 7.07 1sleB1 TRP 92 HE3 -0.81 0.09 -0.24 -0.04 7.59 6.59 1sleB1 TRP 92 HZ2 -0.23 -0.01 -0.18 -0.04 7.44 6.98 1sleB1 TRP 92 HZ3 -0.34 -0.00 -0.18 -0.04 7.13 6.57 1sleB1 TRP 92 HH2 -0.46 -0.00 -0.16 -0.04 7.19 6.53 1sleB1 SER 93 H 0.01 0.71 0.38 -0.55 8.46 9.01 1sleB1 SER 93 HA -0.01 0.22 1.01 -0.75 4.49 4.96 1sleB1 SER 93 HB2 -0.02 -0.03 -0.07 -0.04 3.95 3.80 1sleB1 SER 93 HB3 -0.01 -0.00 0.19 -0.04 3.93 4.07 1sleB1 GLY 94 H 0.07 0.54 0.32 -0.55 8.43 8.81 1sleB1 GLY 94 HA2 0.06 0.04 0.59 -0.51 4.01 4.19 1sleB1 GLY 94 HA3 0.10 0.20 0.55 -0.51 4.01 4.35 1sleB1 GLN 95 H 0.10 0.47 0.32 -0.55 8.47 8.81 1sleB1 GLN 95 HE21 0.03 -0.01 -0.01 -0.04 6.97 6.94 1sleB1 GLN 95 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1sleB1 GLN 95 HA 0.12 0.27 0.77 -0.75 4.36 4.78 1sleB1 GLN 95 HB2 0.09 0.03 -0.02 -0.04 2.15 2.21 1sleB1 GLN 95 HB3 0.08 0.02 -0.13 -0.04 2.02 1.95 1sleB1 GLN 95 HG2 0.06 -0.02 -0.03 -0.04 2.40 2.36 1sleB1 GLN 95 HG3 0.06 -0.01 -0.01 -0.04 2.39 2.39 1sleB1 TYR 96 H 0.20 0.65 0.31 -0.55 8.29 8.90 1sleB1 TYR 96 HA 0.02 0.23 0.87 -0.75 4.56 4.92 1sleB1 TYR 96 HB2 -0.03 -0.00 0.02 -0.04 3.06 3.01 1sleB1 TYR 96 HB3 0.05 -0.00 0.16 -0.04 2.98 3.14 1sleB1 TYR 96 HD2 0.06 -0.03 -0.16 -0.04 7.15 6.98 1sleB1 TYR 96 HE2 0.26 0.05 -0.15 -0.04 6.85 6.97 1sleB1 VAL 97 H -0.38 0.65 0.25 -0.55 8.24 8.21 1sleB1 VAL 97 HA -0.19 0.08 0.82 -0.75 4.13 4.08 1sleB1 VAL 97 HB -0.07 0.01 0.15 -0.04 2.12 2.18 1sleB1 VAL 97 HG13 -0.04 0.03 -0.05 -0.04 0.97 0.87 1sleB1 VAL 97 HG23 -0.01 -0.02 -0.22 -0.04 0.95 0.66 1sleB1 GLY 98 H -0.25 0.15 0.09 -0.55 8.43 7.87 1sleB1 GLY 98 HA2 -0.20 0.09 0.64 -0.51 4.01 4.04 1sleB1 GLY 98 HA3 -0.02 0.05 0.31 -0.51 4.01 3.84 1sleB1 GLY 99 H 0.03 0.32 0.15 -0.55 8.43 8.38 1sleB1 GLY 99 HA2 0.02 0.04 0.26 -0.51 4.01 3.83 1sleB1 GLY 99 HA3 0.01 0.14 0.52 -0.51 4.01 4.17 1sleB1 ALA 100 H 0.01 0.16 0.10 -0.55 8.40 8.13 1sleB1 ALA 100 HA 0.01 0.15 0.61 -0.75 4.34 4.36 1sleB1 ALA 100 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 1sleB1 GLU 101 H 0.02 0.08 -0.23 -0.55 8.60 7.92 1sleB1 GLU 101 HA 0.01 0.19 0.72 -0.75 4.29 4.45 1sleB1 GLU 101 HB2 0.03 -0.04 0.15 -0.04 2.09 2.20 1sleB1 GLU 101 HB3 0.04 0.06 0.05 -0.04 1.99 2.10 1sleB1 GLU 101 HG2 0.02 0.07 -0.00 -0.04 2.34 2.39 1sleB1 GLU 101 HG3 0.02 -0.09 -0.17 -0.04 2.34 2.06 1sleB1 ALA 102 H 0.02 0.17 -0.03 -0.55 8.40 8.01 1sleB1 ALA 102 HA 0.04 0.23 0.66 -0.75 4.34 4.51 1sleB1 ALA 102 HB3 0.18 0.00 0.06 -0.04 1.41 1.61 1sleB1 ARG 103 H 0.08 0.56 0.34 -0.55 8.46 8.89 1sleB1 ARG 103 HA 0.47 0.33 1.07 -0.75 4.34 5.45 1sleB1 ARG 103 HB2 0.09 -0.04 0.02 -0.04 1.90 1.93 1sleB1 ARG 103 HB3 0.17 -0.04 -0.06 -0.04 1.80 1.83 1sleB1 ARG 103 HG2 0.12 0.08 -0.36 -0.04 1.67 1.46 1sleB1 ARG 103 HG3 0.09 -0.05 -0.09 -0.04 1.67 1.58 1sleB1 ARG 103 HD2 0.15 -0.09 -0.09 -0.04 3.22 3.15 1sleB1 ARG 103 HD3 0.23 0.18 -0.00 -0.04 3.22 3.59 1sleB1 ILE 104 H 0.28 0.44 0.26 -0.55 8.25 8.69 1sleB1 ILE 104 HA 0.07 0.35 0.93 -0.75 4.18 4.77 1sleB1 ILE 104 HB -0.06 -0.08 0.06 -0.04 1.89 1.77 1sleB1 ILE 104 HG12 -0.12 0.02 -0.09 -0.04 1.49 1.27 1sleB1 ILE 104 HG13 -0.76 -0.01 -0.35 -0.04 1.21 0.05 1sleB1 ILE 104 HG23 0.10 -0.01 -0.33 -0.04 0.93 0.66 1sleB1 ILE 104 HD13 -0.90 0.00 -0.20 -0.04 0.88 -0.26 1sleB1 ASN 105 H 0.12 0.62 0.26 -0.55 8.53 8.98 1sleB1 ASN 105 HD21 0.06 0.01 -0.05 -0.04 7.03 7.01 1sleB1 ASN 105 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.73 1sleB1 ASN 105 HA 0.18 0.18 1.14 -0.75 4.76 5.51 1sleB1 ASN 105 HB2 0.08 -0.04 0.19 -0.04 2.88 3.07 1sleB1 ASN 105 HB3 0.09 0.04 0.07 -0.04 2.79 2.94 1sleB1 THR 106 H 0.24 0.63 0.34 -0.55 8.28 8.93 1sleB1 THR 106 HA 0.13 0.26 1.06 -0.75 4.39 5.08 1sleB1 THR 106 HB 0.24 0.04 -0.05 -0.04 4.32 4.51 1sleB1 THR 106 HG23 0.12 -0.01 -0.44 -0.04 1.22 0.85 1sleB1 GLN 107 H 0.08 0.60 0.42 -0.55 8.47 9.02 1sleB1 GLN 107 HE21 -0.08 -0.03 0.00 -0.04 6.97 6.83 1sleB1 GLN 107 HE22 -0.09 0.06 0.04 -0.04 7.69 7.65 1sleB1 GLN 107 HA -0.04 0.21 0.95 -0.75 4.36 4.72 1sleB1 GLN 107 HB2 -0.03 0.00 0.19 -0.04 2.15 2.27 1sleB1 GLN 107 HB3 -0.12 0.04 0.18 -0.04 2.02 2.08 1sleB1 GLN 107 HG2 -0.02 0.09 0.20 -0.04 2.40 2.62 1sleB1 GLN 107 HG3 0.00 -0.05 -0.16 -0.04 2.39 2.14 1sleB1 TRP 108 H -0.48 0.55 0.30 -0.55 7.97 7.79 1sleB1 TRP 108 HE1 -0.06 0.05 -0.31 -0.04 10.20 9.84 1sleB1 TRP 108 HA -0.32 0.31 1.18 -0.75 4.62 5.04 1sleB1 TRP 108 HB2 -0.95 0.07 -0.05 -0.04 3.23 2.26 1sleB1 TRP 108 HB3 -0.93 -0.06 -0.18 -0.04 3.23 2.02 1sleB1 TRP 108 HD1 -0.02 -0.04 -0.34 -0.04 7.22 6.78 1sleB1 TRP 108 HE3 -0.31 0.04 -0.61 -0.04 7.59 6.67 1sleB1 TRP 108 HZ2 -0.13 0.02 -0.11 -0.04 7.44 7.18 1sleB1 TRP 108 HZ3 -0.17 0.01 -0.32 -0.04 7.13 6.62 1sleB1 TRP 108 HH2 -0.13 0.04 -0.18 -0.04 7.19 6.88 1sleB1 LEU 109 H -0.05 0.55 0.37 -0.55 8.37 8.71 1sleB1 LEU 109 HA 0.04 0.33 1.01 -0.75 4.35 4.98 1sleB1 LEU 109 HB2 -0.04 -0.07 0.18 -0.04 1.64 1.66 1sleB1 LEU 109 HB3 -0.02 0.04 0.00 -0.04 1.64 1.62 1sleB1 LEU 109 HG -0.07 -0.05 -0.21 -0.04 1.64 1.26 1sleB1 LEU 109 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1sleB1 LEU 109 HD23 -0.08 0.02 -0.01 -0.04 0.89 0.78 1sleB1 LEU 110 H 0.17 0.74 0.30 -0.55 8.37 9.04 1sleB1 LEU 110 HA -0.03 0.21 1.10 -0.75 4.35 4.88 1sleB1 LEU 110 HB2 -0.17 -0.05 -0.03 -0.04 1.64 1.35 1sleB1 LEU 110 HB3 0.17 -0.02 0.15 -0.04 1.64 1.89 1sleB1 LEU 110 HG -0.02 0.02 -0.12 -0.04 1.64 1.48 1sleB1 LEU 110 HD13 0.01 0.02 -0.19 -0.04 0.93 0.73 1sleB1 LEU 110 HD23 -0.21 -0.01 -0.08 -0.04 0.89 0.54 1sleB1 THR 111 H -0.00 0.61 0.34 -0.55 8.28 8.67 1sleB1 THR 111 HA -0.02 0.37 1.12 -0.75 4.39 5.12 1sleB1 THR 111 HB -0.01 -0.05 0.09 -0.04 4.32 4.32 1sleB1 THR 111 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 1sleB1 SER 112 H -0.02 0.45 0.30 -0.55 8.46 8.64 1sleB1 SER 112 HA 0.03 0.16 1.04 -0.75 4.49 4.97 1sleB1 SER 112 HB2 -0.03 -0.00 0.10 -0.04 3.95 3.98 1sleB1 SER 112 HB3 -0.00 0.09 0.08 -0.04 3.93 4.06 1sleB1 GLY 113 H 0.05 0.55 0.29 -0.55 8.43 8.77 1sleB1 GLY 113 HA2 0.00 0.01 0.60 -0.51 4.01 4.10 1sleB1 GLY 113 HA3 0.01 -0.02 0.36 -0.51 4.01 3.85 1sleB1 THR 114 H -0.02 0.14 0.19 -0.55 8.28 8.04 1sleB1 THR 114 HA -0.03 0.24 0.91 -0.75 4.39 4.75 1sleB1 THR 114 HB -0.03 -0.15 0.01 -0.04 4.32 4.10 1sleB1 THR 114 HG23 -0.07 0.08 -0.23 -0.04 1.22 0.97 1sleB1 THR 115 H -0.01 0.12 0.10 -0.55 8.28 7.95 1sleB1 THR 115 HA -0.00 0.19 0.70 -0.75 4.39 4.52 1sleB1 THR 115 HB 0.01 -0.03 0.12 -0.04 4.32 4.38 1sleB1 THR 115 HG23 -0.01 0.04 0.02 -0.04 1.22 1.23 1sleB1 GLU 116 H 0.02 0.21 0.14 -0.55 8.60 8.41 1sleB1 GLU 116 HA 0.03 0.11 0.29 -0.75 4.29 3.97 1sleB1 GLU 116 HB2 0.02 0.06 0.14 -0.04 2.09 2.27 1sleB1 GLU 116 HB3 0.03 -0.05 0.13 -0.04 1.99 2.05 1sleB1 GLU 116 HG2 0.04 0.00 -0.25 -0.04 2.34 2.10 1sleB1 GLU 116 HG3 0.03 0.03 0.02 -0.04 2.34 2.38 1sleB1 ALA 117 H 0.04 0.08 -0.17 -0.55 8.40 7.81 1sleB1 ALA 117 HA 0.10 0.12 0.45 -0.75 4.34 4.25 1sleB1 ALA 117 HB3 0.06 0.02 0.05 -0.04 1.41 1.50 1sleB1 ASN 118 H 0.06 0.40 -0.42 -0.55 8.53 8.02 1sleB1 ASN 118 HD21 0.03 0.02 -0.04 -0.04 7.03 7.00 1sleB1 ASN 118 HD22 0.00 -0.01 -0.00 -0.04 7.74 7.69 1sleB1 ASN 118 HA 0.17 0.27 1.07 -0.75 4.76 5.52 1sleB1 ASN 118 HB2 -0.01 -0.05 0.04 -0.04 2.88 2.82 1sleB1 ASN 118 HB3 -0.08 0.05 0.11 -0.04 2.79 2.83 1sleB1 ALA 119 H 0.07 0.35 -0.20 -0.55 8.40 8.08 1sleB1 ALA 119 HA -0.04 0.07 0.31 -0.75 4.34 3.92 1sleB1 ALA 119 HB3 0.04 0.02 0.08 -0.04 1.41 1.51 1sleB1 TRP 120 H 0.24 0.13 -0.37 -0.55 7.97 7.43 1sleB1 TRP 120 HE1 -0.00 0.02 0.05 -0.04 10.20 10.23 1sleB1 TRP 120 HA -0.01 0.04 0.26 -0.75 4.62 4.16 1sleB1 TRP 120 HB2 -0.01 0.01 0.08 -0.04 3.23 3.27 1sleB1 TRP 120 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.24 1sleB1 TRP 120 HD1 -0.00 0.10 -0.00 -0.04 7.22 7.27 1sleB1 TRP 120 HE3 -0.01 -0.01 -0.09 -0.04 7.59 7.44 1sleB1 TRP 120 HZ2 -0.01 -0.01 -0.00 -0.04 7.44 7.38 1sleB1 TRP 120 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.04 1sleB1 TRP 120 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.12 1sleB1 LYS 121 H -0.85 0.32 -0.48 -0.55 8.42 6.85 1sleB1 LYS 121 HA -0.58 0.19 0.91 -0.75 4.32 4.09 1sleB1 LYS 121 HB2 -0.66 -0.01 0.17 -0.04 1.87 1.33 1sleB1 LYS 121 HB3 -2.05 -0.03 -0.02 -0.04 1.79 -0.35 1sleB1 LYS 121 HG2 -1.43 -0.08 0.03 -0.04 1.46 -0.06 1sleB1 LYS 121 HG3 -0.54 0.15 0.01 -0.04 1.46 1.04 1sleB1 LYS 121 HD2 -0.31 0.00 0.04 -0.04 1.69 1.38 1sleB1 LYS 121 HD3 -0.48 -0.02 0.02 -0.04 1.68 1.16 1sleB1 LYS 121 HE2 -0.11 -0.00 0.03 -0.04 2.99 2.86 1sleB1 LYS 121 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1sleB1 SER 122 H -0.20 0.43 -0.12 -0.55 8.46 8.03 1sleB1 SER 122 HA -0.13 0.13 0.69 -0.75 4.49 4.42 1sleB1 SER 122 HB2 -0.06 -0.02 0.20 -0.04 3.95 4.03 1sleB1 SER 122 HB3 -0.08 -0.05 0.12 -0.04 3.93 3.88 1sleB1 THR 123 H -0.11 0.12 -0.11 -0.55 8.28 7.63 1sleB1 THR 123 HA -0.04 0.41 1.12 -0.75 4.39 5.13 1sleB1 THR 123 HB -0.05 -0.01 0.08 -0.04 4.32 4.29 1sleB1 THR 123 HG23 -0.03 -0.00 -0.20 -0.04 1.22 0.95 1sleB1 LEU 124 H 0.02 0.61 0.40 -0.55 8.37 8.85 1sleB1 LEU 124 HA -0.04 0.15 0.88 -0.75 4.35 4.58 1sleB1 LEU 124 HB2 0.17 -0.04 0.17 -0.04 1.64 1.91 1sleB1 LEU 124 HB3 0.15 0.01 0.05 -0.04 1.64 1.80 1sleB1 LEU 124 HG -0.02 0.05 -0.09 -0.04 1.64 1.53 1sleB1 LEU 124 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.89 1sleB1 LEU 124 HD23 -0.02 0.01 0.01 -0.04 0.89 0.85 1sleB1 VAL 125 H -0.18 0.22 0.24 -0.55 8.24 7.96 1sleB1 VAL 125 HA -0.47 0.32 1.01 -0.75 4.13 4.24 1sleB1 VAL 125 HB -0.17 0.00 -0.05 -0.04 2.12 1.86 1sleB1 VAL 125 HG13 -0.16 -0.01 0.06 -0.04 0.97 0.82 1sleB1 VAL 125 HG23 -0.25 0.02 0.07 -0.04 0.95 0.76 1sleB1 GLY 126 H -1.29 0.51 0.36 -0.55 8.43 7.47 1sleB1 GLY 126 HA2 -0.65 0.12 0.49 -0.51 4.01 3.46 1sleB1 GLY 126 HA3 -1.59 0.01 0.39 -0.51 4.01 2.31 1sleB1 HIS 127 H -0.61 0.23 0.18 -0.55 8.41 7.67 1sleB1 HIS 127 HA -0.13 0.08 0.78 -0.75 4.63 4.62 1sleB1 HIS 127 HB2 0.00 0.12 0.11 -0.04 3.26 3.45 1sleB1 HIS 127 HB3 -0.13 0.05 0.06 -0.04 3.20 3.14 1sleB1 HIS 127 HD2 -0.17 0.00 -0.12 -0.04 6.97 6.64 1sleB1 HIS 127 HE1 -0.00 0.00 0.02 -0.04 7.75 7.72 1sleB1 ASP 128 H 0.35 0.39 0.14 -0.55 8.40 8.73 1sleB1 ASP 128 HA 0.16 0.15 0.91 -0.75 4.63 5.09 1sleB1 ASP 128 HB2 0.54 -0.01 -0.08 -0.04 2.71 3.11 1sleB1 ASP 128 HB3 -0.21 0.02 -0.11 -0.04 2.70 2.36 1sleB1 THR 129 H 0.01 0.11 0.23 -0.55 8.28 8.08 1sleB1 THR 129 HA 0.19 0.31 1.00 -0.75 4.39 5.14 1sleB1 THR 129 HB 0.09 -0.06 0.14 -0.04 4.32 4.45 1sleB1 THR 129 HG23 0.13 0.02 -0.08 -0.04 1.22 1.25 1sleB1 PHE 130 H 0.36 0.55 0.30 -0.55 8.34 9.00 1sleB1 PHE 130 HA 0.27 0.31 0.93 -0.75 4.62 5.38 1sleB1 PHE 130 HB2 0.08 -0.02 0.05 -0.04 3.15 3.23 1sleB1 PHE 130 HB3 0.36 0.02 -0.14 -0.04 3.06 3.26 1sleB1 PHE 130 HD2 0.17 0.06 -0.36 -0.04 7.28 7.11 1sleB1 PHE 130 HE2 0.07 0.00 -0.28 -0.04 7.38 7.14 1sleB1 PHE 130 HZ 0.08 -0.01 -0.22 -0.04 7.32 7.13 1sleB1 THR 131 H 0.42 0.56 0.34 -0.55 8.28 9.05 1sleB1 THR 131 HA 0.34 0.24 0.91 -0.75 4.39 5.13 1sleB1 THR 131 HB 0.21 -0.01 0.12 -0.04 4.32 4.60 1sleB1 THR 131 HG23 0.09 0.03 -0.06 -0.04 1.22 1.24 1sleB1 LYS 132 H -0.07 0.31 0.19 -0.55 8.42 8.30 1sleB1 LYS 132 HA -0.79 0.14 0.80 -0.75 4.32 3.72 1sleB1 LYS 132 HB2 -1.94 0.02 0.01 -0.04 1.87 -0.08 1sleB1 LYS 132 HB3 -0.53 -0.04 0.12 -0.04 1.79 1.30 1sleB1 LYS 132 HG2 -0.58 -0.09 -0.07 -0.04 1.46 0.68 1sleB1 LYS 132 HG3 -1.50 0.04 -0.03 -0.04 1.46 -0.08 1sleB1 LYS 132 HD2 -0.66 0.06 -0.05 -0.04 1.69 0.99 1sleB1 LYS 132 HD3 -0.34 -0.07 -0.01 -0.04 1.68 1.22 1sleB1 LYS 132 HE2 -0.26 -0.12 0.02 -0.04 2.99 2.59 1sleB1 LYS 132 HE3 -0.39 -0.03 -0.05 -0.04 2.99 2.49 1sleB1 VAL 133 H -0.35 0.57 0.28 -0.55 8.24 8.19 1sleB1 VAL 133 HA -0.05 0.17 0.59 -0.75 4.13 4.08 1sleB1 VAL 133 HB 0.12 0.07 -0.02 -0.04 2.12 2.24 1sleB1 VAL 133 HG13 0.15 -0.01 0.01 -0.04 0.97 1.08 1sleB1 VAL 133 HG23 0.20 0.01 -0.20 -0.04 0.95 0.91