============================================================================= 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 6 1.040 35.122 -0.048 14.132 -99.200 -91.000 TRP6 6 1.020 34.861 -2.156 15.139 -99.200 -91.000 TYR 7 0.840 38.101 -1.784 6.793 -99.200 -91.000 PHE 14 1.000 32.023 3.100 11.811 -99.200 -91.000 TYR 28 0.840 29.380 5.208 6.620 -99.200 -91.000 TYR 36 0.840 28.601 11.839 2.190 -99.200 -91.000 TYR 42 0.840 32.297 5.706 24.117 -99.200 -91.000 TRP 57 1.040 27.491 5.980 13.127 -99.200 -91.000 TRP6 57 1.020 27.885 3.768 13.868 -99.200 -91.000 TRP 61 1.040 23.543 9.827 3.924 -99.200 -91.000 TRP6 61 1.020 25.535 8.548 4.058 -99.200 -91.000 TYR 65 0.840 34.064 18.005 -2.766 -99.200 -91.000 HIS 69 0.900 18.615 18.247 -0.604 -99.200 -91.000 TRP 74 1.040 24.601 2.923 10.603 -99.200 -91.000 TRP6 74 1.020 24.973 4.985 9.513 -99.200 -91.000 TYR 78 0.840 33.690 -2.791 21.190 -99.200 -91.000 TRP 90 1.040 20.747 0.458 8.147 -99.200 -91.000 TRP6 90 1.020 19.315 1.136 6.396 -99.200 -91.000 TRP 102 1.040 2.943 7.533 1.736 -99.200 -91.000 TRP6 102 1.020 3.585 5.453 0.835 -99.200 -91.000 HIS 109 0.900 20.073 -6.691 8.676 -99.200 -91.000 PHE 112 1.000 29.286 -0.516 10.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swbB1 GLY 16 HA2 0.07 0.01 0.16 -0.51 4.01 3.74 1swbB1 GLY 16 HA3 0.15 -0.07 0.09 -0.51 4.01 3.68 1swbB1 ILE 17 H -0.26 0.13 0.06 -0.55 8.25 7.63 1swbB1 ILE 17 HA 0.11 0.13 0.42 -0.75 4.18 4.08 1swbB1 ILE 17 HB -0.40 -0.03 0.02 -0.04 1.89 1.44 1swbB1 ILE 17 HG12 -0.74 -0.01 -0.15 -0.04 1.49 0.55 1swbB1 ILE 17 HG13 -1.01 -0.01 -0.11 -0.04 1.21 0.04 1swbB1 ILE 17 HG23 -0.28 -0.01 -0.32 -0.04 0.93 0.27 1swbB1 ILE 17 HD13 -0.43 -0.00 -0.11 -0.04 0.88 0.30 1swbB1 THR 18 H -0.11 0.02 -0.00 -0.55 8.28 7.64 1swbB1 THR 18 HA -0.06 0.09 0.44 -0.75 4.39 4.11 1swbB1 THR 18 HB -0.07 0.02 0.12 -0.04 4.32 4.35 1swbB1 THR 18 HG23 -0.06 0.02 -0.09 -0.04 1.22 1.05 1swbB1 GLY 19 H -0.07 0.49 0.41 -0.55 8.43 8.72 1swbB1 GLY 19 HA2 -0.16 -0.05 0.32 -0.51 4.01 3.61 1swbB1 GLY 19 HA3 -0.25 0.18 0.72 -0.51 4.01 4.15 1swbB1 THR 20 H -0.39 0.18 0.19 -0.55 8.28 7.71 1swbB1 THR 20 HA -0.38 0.20 0.92 -0.75 4.39 4.38 1swbB1 THR 20 HB -0.33 0.02 0.14 -0.04 4.32 4.11 1swbB1 THR 20 HG23 -0.61 -0.00 -0.16 -0.04 1.22 0.41 1swbB1 TRP 21 H -0.59 0.78 0.42 -0.55 7.97 8.03 1swbB1 TRP 21 HA -0.38 0.28 0.93 -0.75 4.62 4.69 1swbB1 TRP 21 HB2 -1.82 -0.03 0.01 -0.04 3.23 1.36 1swbB1 TRP 21 HB3 -0.44 -0.07 -0.11 -0.04 3.23 2.56 1swbB1 TRP 21 HD1 -0.82 0.04 -0.27 -0.04 7.22 6.13 1swbB1 TRP 21 HE1 -0.27 0.56 -0.14 -0.04 10.20 10.31 1swbB1 TRP 21 HE3 0.05 -0.03 -0.65 -0.04 7.59 6.92 1swbB1 TRP 21 HZ2 0.01 0.21 -0.12 -0.04 7.44 7.50 1swbB1 TRP 21 HZ3 0.12 0.08 -0.38 -0.04 7.13 6.90 1swbB1 TRP 21 HH2 0.27 -0.07 -0.31 -0.04 7.19 7.03 1swbB1 TYR 22 H 0.30 0.68 0.34 -0.55 8.29 9.06 1swbB1 TYR 22 HA 0.16 0.35 1.13 -0.75 4.56 5.44 1swbB1 TYR 22 HB2 0.08 -0.15 0.03 -0.04 3.06 2.98 1swbB1 TYR 22 HB3 0.07 0.13 0.05 -0.04 2.98 3.19 1swbB1 TYR 22 HD2 -0.02 0.04 -0.17 -0.04 7.15 6.96 1swbB1 TYR 22 HE2 -0.08 0.05 -0.08 -0.04 6.85 6.70 1swbB1 ASN 23 H 0.34 0.46 0.12 -0.55 8.53 8.90 1swbB1 ASN 23 HA 0.06 0.36 1.04 -0.75 4.76 5.47 1swbB1 ASN 23 HB2 -0.26 0.00 0.18 -0.04 2.88 2.76 1swbB1 ASN 23 HB3 -0.12 0.04 -0.06 -0.04 2.79 2.61 1swbB1 ASN 23 HD21 0.17 0.03 -0.06 -0.04 7.03 7.13 1swbB1 ASN 23 HD22 0.08 0.05 -0.04 -0.04 7.74 7.78 1swbB1 GLN 24 H 0.03 0.17 0.20 -0.55 8.47 8.32 1swbB1 GLN 24 HA 0.06 0.17 0.51 -0.75 4.36 4.35 1swbB1 GLN 24 HB2 0.05 0.03 0.11 -0.04 2.15 2.30 1swbB1 GLN 24 HB3 0.05 0.04 0.11 -0.04 2.02 2.18 1swbB1 GLN 24 HG2 0.05 -0.01 -0.00 -0.04 2.40 2.39 1swbB1 GLN 24 HG3 0.05 0.03 0.03 -0.04 2.39 2.46 1swbB1 GLN 24 HE21 0.00 -0.27 0.22 -0.04 6.97 6.88 1swbB1 GLN 24 HE22 0.04 0.08 0.11 -0.04 7.69 7.88 1swbB1 LEU 25 H 0.08 0.01 -0.29 -0.55 8.37 7.62 1swbB1 LEU 25 HA 0.05 0.22 0.66 -0.75 4.35 4.52 1swbB1 LEU 25 HB2 0.09 -0.06 0.02 -0.04 1.64 1.65 1swbB1 LEU 25 HB3 0.06 0.03 0.19 -0.04 1.64 1.88 1swbB1 LEU 25 HG 0.06 -0.03 0.00 -0.04 1.64 1.63 1swbB1 LEU 25 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1swbB1 LEU 25 HD23 0.04 0.01 -0.08 -0.04 0.89 0.82 1swbB1 GLY 26 H 0.09 0.28 -0.55 -0.55 8.43 7.69 1swbB1 GLY 26 HA2 0.07 0.06 0.30 -0.51 4.01 3.94 1swbB1 GLY 26 HA3 0.07 0.16 0.75 -0.51 4.01 4.49 1swbB1 SER 27 H 0.14 0.11 -0.36 -0.55 8.46 7.79 1swbB1 SER 27 HA 0.09 0.13 0.40 -0.75 4.49 4.35 1swbB1 SER 27 HB2 0.29 -0.18 -0.03 -0.04 3.95 3.99 1swbB1 SER 27 HB3 0.09 0.07 -0.08 -0.04 3.93 3.96 1swbB1 THR 28 H -0.10 0.86 0.42 -0.55 8.28 8.91 1swbB1 THR 28 HA -0.05 0.34 1.38 -0.75 4.39 5.31 1swbB1 THR 28 HB -0.03 -0.06 0.02 -0.04 4.32 4.21 1swbB1 THR 28 HG23 -0.25 -0.02 -0.15 -0.04 1.22 0.75 1swbB1 PHE 29 H -0.32 0.70 0.36 -0.55 8.34 8.52 1swbB1 PHE 29 HA -0.27 0.20 0.90 -0.75 4.62 4.69 1swbB1 PHE 29 HB2 -0.31 0.14 0.08 -0.04 3.15 3.02 1swbB1 PHE 29 HB3 -0.52 -0.06 -0.21 -0.04 3.06 2.22 1swbB1 PHE 29 HD2 -0.57 0.01 -0.39 -0.04 7.28 6.28 1swbB1 PHE 29 HE2 -1.64 -0.02 -0.26 -0.04 7.38 5.42 1swbB1 PHE 29 HZ -1.29 -0.01 -0.24 -0.04 7.32 5.74 1swbB1 ILE 30 H -0.03 0.42 0.26 -0.55 8.25 8.35 1swbB1 ILE 30 HA -0.16 0.30 0.89 -0.75 4.18 4.46 1swbB1 ILE 30 HB -0.06 -0.04 0.20 -0.04 1.89 1.95 1swbB1 ILE 30 HG12 -0.08 -0.02 -0.05 -0.04 1.49 1.30 1swbB1 ILE 30 HG13 -0.13 0.02 -0.08 -0.04 1.21 0.97 1swbB1 ILE 30 HG23 -0.07 -0.01 -0.13 -0.04 0.93 0.68 1swbB1 ILE 30 HD13 -0.18 0.03 -0.29 -0.04 0.88 0.39 1swbB1 VAL 31 H -0.06 0.64 0.35 -0.55 8.24 8.62 1swbB1 VAL 31 HA -0.07 0.24 1.15 -0.75 4.13 4.70 1swbB1 VAL 31 HB -0.12 -0.03 -0.33 -0.04 2.12 1.60 1swbB1 VAL 31 HG13 -0.23 -0.02 -0.31 -0.04 0.97 0.38 1swbB1 VAL 31 HG23 -0.03 -0.01 -0.16 -0.04 0.95 0.71 1swbB1 THR 32 H -0.07 0.67 0.35 -0.55 8.28 8.67 1swbB1 THR 32 HA -0.07 0.09 0.89 -0.75 4.39 4.56 1swbB1 THR 32 HB -0.04 0.04 0.13 -0.04 4.32 4.41 1swbB1 THR 32 HG23 -0.02 -0.02 -0.20 -0.04 1.22 0.94 1swbB1 ALA 33 H -0.10 0.15 0.08 -0.55 8.40 7.99 1swbB1 ALA 33 HA -0.06 0.35 1.07 -0.75 4.34 4.94 1swbB1 ALA 33 HB3 -0.49 0.00 -0.00 -0.04 1.41 0.88 1swbB1 GLY 34 H 0.11 0.54 0.09 -0.55 8.43 8.63 1swbB1 GLY 34 HA2 0.05 0.07 0.44 -0.51 4.01 4.06 1swbB1 GLY 34 HA3 0.07 -0.05 0.29 -0.51 4.01 3.80 1swbB1 ALA 35 H 0.04 0.13 0.17 -0.55 8.40 8.19 1swbB1 ALA 35 HA 0.07 0.18 0.46 -0.75 4.34 4.30 1swbB1 ALA 35 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1swbB1 ASP 36 H 0.02 0.01 -0.25 -0.55 8.40 7.64 1swbB1 ASP 36 HA -0.04 0.31 1.02 -0.75 4.63 5.16 1swbB1 ASP 36 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.68 1swbB1 ASP 36 HB3 -0.01 -0.02 0.21 -0.04 2.70 2.83 1swbB1 GLY 37 H -0.13 0.38 -0.36 -0.55 8.43 7.77 1swbB1 GLY 37 HA2 -0.84 0.10 0.26 -0.51 4.01 3.02 1swbB1 GLY 37 HA3 -0.27 0.06 0.33 -0.51 4.01 3.62 1swbB1 ALA 38 H 0.06 -0.05 -0.55 -0.55 8.40 7.31 1swbB1 ALA 38 HA 0.07 0.24 0.76 -0.75 4.34 4.66 1swbB1 ALA 38 HB3 0.04 -0.01 0.05 -0.04 1.41 1.45 1swbB1 LEU 39 H 0.07 0.61 0.29 -0.55 8.37 8.80 1swbB1 LEU 39 HA -0.01 0.29 0.83 -0.75 4.35 4.71 1swbB1 LEU 39 HB2 0.11 -0.03 -0.37 -0.04 1.64 1.30 1swbB1 LEU 39 HB3 -0.01 -0.06 -0.09 -0.04 1.64 1.44 1swbB1 LEU 39 HG -0.16 0.00 -0.20 -0.04 1.64 1.24 1swbB1 LEU 39 HD13 -0.11 0.02 -0.21 -0.04 0.93 0.58 1swbB1 LEU 39 HD23 0.10 0.01 -0.24 -0.04 0.89 0.72 1swbB1 THR 40 H -0.05 0.50 0.31 -0.55 8.28 8.49 1swbB1 THR 40 HA -0.04 0.29 0.99 -0.75 4.39 4.87 1swbB1 THR 40 HB -0.02 0.04 0.16 -0.04 4.32 4.45 1swbB1 THR 40 HG23 -0.00 -0.02 -0.13 -0.04 1.22 1.02 1swbB1 GLY 41 H -0.06 0.52 0.37 -0.55 8.43 8.71 1swbB1 GLY 41 HA2 -0.05 0.01 0.48 -0.51 4.01 3.94 1swbB1 GLY 41 HA3 -0.09 0.26 0.63 -0.51 4.01 4.31 1swbB1 THR 42 H -0.04 0.51 0.38 -0.55 8.28 8.59 1swbB1 THR 42 HA 0.02 0.23 1.10 -0.75 4.39 4.98 1swbB1 THR 42 HB 0.04 0.06 0.04 -0.04 4.32 4.42 1swbB1 THR 42 HG23 0.00 -0.03 -0.16 -0.04 1.22 0.99 1swbB1 TYR 43 H 0.18 0.76 0.35 -0.55 8.29 9.03 1swbB1 TYR 43 HA 0.06 0.22 0.94 -0.75 4.56 5.03 1swbB1 TYR 43 HB2 -0.11 -0.03 -0.12 -0.04 3.06 2.76 1swbB1 TYR 43 HB3 0.11 -0.04 0.03 -0.04 2.98 3.04 1swbB1 TYR 43 HD2 0.02 -0.01 -0.21 -0.04 7.15 6.91 1swbB1 TYR 43 HE2 0.11 -0.03 -0.19 -0.04 6.85 6.69 1swbB1 GLU 44 H -0.20 0.76 0.38 -0.55 8.60 8.99 1swbB1 GLU 44 HA 0.21 0.40 0.83 -0.75 4.29 4.97 1swbB1 GLU 44 HB2 0.03 -0.08 -0.22 -0.04 2.09 1.77 1swbB1 GLU 44 HB3 0.01 0.05 -0.14 -0.04 1.99 1.86 1swbB1 GLU 44 HG2 0.06 0.02 -0.25 -0.04 2.34 2.13 1swbB1 GLU 44 HG3 0.02 -0.05 -0.25 -0.04 2.34 2.02 1swbB1 SER 45 H 0.14 0.24 0.05 -0.55 8.46 8.35 1swbB1 SER 45 HA 0.09 0.12 0.72 -0.75 4.49 4.67 1swbB1 SER 45 HB2 0.13 0.05 0.12 -0.04 3.95 4.20 1swbB1 SER 45 HB3 0.09 0.02 0.08 -0.04 3.93 4.07 1swbB1 ASN 49 HA -0.03 -0.01 0.24 -0.75 4.76 4.21 1swbB1 ASN 49 HB2 -0.06 -0.07 0.02 -0.04 2.88 2.73 1swbB1 ASN 49 HB3 -0.03 0.08 0.05 -0.04 2.79 2.85 1swbB1 ASN 49 HD21 0.02 0.01 0.03 -0.04 7.03 7.05 1swbB1 ASN 49 HD22 0.01 0.06 0.09 -0.04 7.74 7.86 1swbB1 ALA 50 H -0.09 0.16 0.11 -0.55 8.40 8.03 1swbB1 ALA 50 HA -0.05 0.09 0.24 -0.75 4.34 3.87 1swbB1 ALA 50 HB3 -0.14 0.02 0.08 -0.04 1.41 1.32 1swbB1 GLU 51 H -0.19 0.08 -0.30 -0.55 8.60 7.65 1swbB1 GLU 51 HA -0.16 0.10 0.46 -0.75 4.29 3.93 1swbB1 GLU 51 HB2 -0.06 0.05 0.08 -0.04 2.09 2.11 1swbB1 GLU 51 HB3 -0.34 0.00 0.05 -0.04 1.99 1.66 1swbB1 GLU 51 HG2 -0.11 0.03 -0.03 -0.04 2.34 2.19 1swbB1 GLU 51 HG3 -0.12 0.05 -0.00 -0.04 2.34 2.22 1swbB1 SER 52 H -0.05 0.59 -0.39 -0.55 8.46 8.06 1swbB1 SER 52 HA 0.10 0.19 0.87 -0.75 4.49 4.89 1swbB1 SER 52 HB2 0.06 0.19 0.13 -0.04 3.95 4.29 1swbB1 SER 52 HB3 0.17 -0.19 0.21 -0.04 3.93 4.09 1swbB1 ARG 53 H -0.14 0.36 -0.14 -0.55 8.46 7.98 1swbB1 ARG 53 HA 0.11 0.30 1.01 -0.75 4.34 5.00 1swbB1 ARG 53 HB2 -0.00 -0.02 -0.07 -0.04 1.90 1.77 1swbB1 ARG 53 HB3 -0.03 0.01 0.13 -0.04 1.80 1.87 1swbB1 ARG 53 HG2 0.01 -0.05 -0.11 -0.04 1.67 1.48 1swbB1 ARG 53 HG3 0.05 0.07 -0.04 -0.04 1.67 1.71 1swbB1 ARG 53 HD2 0.01 0.02 -0.13 -0.04 3.22 3.08 1swbB1 ARG 53 HD3 0.00 -0.04 -0.11 -0.04 3.22 3.04 1swbB1 TYR 54 H 0.28 0.78 0.42 -0.55 8.29 9.22 1swbB1 TYR 54 HA 0.06 0.15 0.94 -0.75 4.56 4.95 1swbB1 TYR 54 HB2 -0.03 -0.04 -0.02 -0.04 3.06 2.94 1swbB1 TYR 54 HB3 -0.10 0.08 0.11 -0.04 2.98 3.04 1swbB1 TYR 54 HD2 0.27 0.13 -0.22 -0.04 7.15 7.29 1swbB1 TYR 54 HE2 0.30 -0.02 -0.33 -0.04 6.85 6.76 1swbB1 VAL 55 H 0.09 0.17 0.28 -0.55 8.24 8.22 1swbB1 VAL 55 HA 0.02 0.17 0.73 -0.75 4.13 4.29 1swbB1 VAL 55 HB 0.01 -0.03 0.24 -0.04 2.12 2.30 1swbB1 VAL 55 HG13 -0.01 -0.00 -0.03 -0.04 0.97 0.88 1swbB1 VAL 55 HG23 0.01 -0.00 0.11 -0.04 0.95 1.02 1swbB1 LEU 56 H -0.04 0.65 0.35 -0.55 8.37 8.79 1swbB1 LEU 56 HA -0.04 0.35 1.15 -0.75 4.35 5.05 1swbB1 LEU 56 HB2 -0.10 0.03 -0.11 -0.04 1.64 1.42 1swbB1 LEU 56 HB3 -0.13 -0.01 -0.27 -0.04 1.64 1.19 1swbB1 LEU 56 HG -0.17 -0.12 -0.41 -0.04 1.64 0.90 1swbB1 LEU 56 HD13 -0.37 -0.01 -0.55 -0.04 0.93 -0.04 1swbB1 LEU 56 HD23 -0.61 0.01 -0.40 -0.04 0.89 -0.15 1swbB1 THR 57 H 0.04 0.52 0.36 -0.55 8.28 8.66 1swbB1 THR 57 HA -0.01 0.27 1.02 -0.75 4.39 4.91 1swbB1 THR 57 HB -0.00 -0.03 -0.26 -0.04 4.32 3.99 1swbB1 THR 57 HG23 0.02 -0.01 0.00 -0.04 1.22 1.20 1swbB1 GLY 58 H 0.04 0.62 0.47 -0.55 8.43 9.03 1swbB1 GLY 58 HA2 0.13 0.04 0.65 -0.51 4.01 4.31 1swbB1 GLY 58 HA3 0.18 0.16 0.61 -0.51 4.01 4.45 1swbB1 ARG 59 H 0.14 0.45 0.39 -0.55 8.46 8.89 1swbB1 ARG 59 HA 0.12 0.38 0.97 -0.75 4.34 5.05 1swbB1 ARG 59 HB2 0.06 -0.07 0.03 -0.04 1.90 1.88 1swbB1 ARG 59 HB3 0.02 0.06 0.12 -0.04 1.80 1.96 1swbB1 ARG 59 HG2 0.05 -0.12 -0.36 -0.04 1.67 1.20 1swbB1 ARG 59 HG3 0.03 -0.03 -0.06 -0.04 1.67 1.57 1swbB1 ARG 59 HD2 0.04 0.17 0.14 -0.04 3.22 3.52 1swbB1 ARG 59 HD3 0.02 -0.06 -0.04 -0.04 3.22 3.10 1swbB1 TYR 60 H 0.02 0.53 0.31 -0.55 8.29 8.60 1swbB1 TYR 60 HA 0.05 0.18 0.86 -0.75 4.56 4.89 1swbB1 TYR 60 HB2 0.03 0.07 0.05 -0.04 3.06 3.18 1swbB1 TYR 60 HB3 0.03 -0.04 -0.18 -0.04 2.98 2.75 1swbB1 TYR 60 HD2 0.00 0.08 -0.33 -0.04 7.15 6.85 1swbB1 TYR 60 HE2 -0.01 0.07 -0.18 -0.04 6.85 6.69 1swbB1 ASP 61 H 0.13 0.56 0.23 -0.55 8.40 8.78 1swbB1 ASP 61 HA -0.10 0.05 0.62 -0.75 4.63 4.43 1swbB1 ASP 61 HB2 0.04 0.03 0.17 -0.04 2.71 2.91 1swbB1 ASP 61 HB3 0.09 -0.03 0.28 -0.04 2.70 3.00 1swbB1 SER 62 H -0.26 0.19 0.21 -0.55 8.46 8.06 1swbB1 SER 62 HA -0.09 0.15 0.43 -0.75 4.49 4.23 1swbB1 SER 62 HB2 -0.08 0.07 0.25 -0.04 3.95 4.15 1swbB1 SER 62 HB3 -0.45 -0.07 0.10 -0.04 3.93 3.47 1swbB1 ALA 63 H -0.02 -0.03 -0.63 -0.55 8.40 7.18 1swbB1 ALA 63 HA 0.03 0.19 0.68 -0.75 4.34 4.49 1swbB1 ALA 63 HB3 0.00 -0.01 0.03 -0.04 1.41 1.40 1swbB1 PRO 64 HA 0.05 -0.04 0.49 -0.51 4.44 4.43 1swbB1 PRO 64 HB2 0.08 0.17 -0.01 -0.04 2.28 2.48 1swbB1 PRO 64 HB3 0.10 -0.07 0.17 -0.04 2.02 2.18 1swbB1 PRO 64 HG2 0.09 0.07 0.00 -0.04 2.03 2.15 1swbB1 PRO 64 HG3 0.14 0.02 0.05 -0.04 2.03 2.19 1swbB1 PRO 64 HD2 0.08 0.13 0.01 -0.04 3.68 3.85 1swbB1 PRO 64 HD3 0.10 0.32 -0.00 -0.04 3.65 4.03 1swbB1 ALA 65 H 0.04 0.05 0.17 -0.55 8.40 8.11 1swbB1 ALA 65 HA 0.03 0.12 0.46 -0.75 4.34 4.20 1swbB1 ALA 65 HB3 0.03 -0.04 0.15 -0.04 1.41 1.51 1swbB1 THR 66 H 0.02 0.09 0.20 -0.55 8.28 8.04 1swbB1 THR 66 HA 0.03 0.32 0.99 -0.75 4.39 4.98 1swbB1 THR 66 HB 0.02 0.01 0.14 -0.04 4.32 4.45 1swbB1 THR 66 HG23 0.03 0.04 -0.06 -0.04 1.22 1.20 1swbB1 ASP 67 H 0.02 0.02 0.05 -0.55 8.40 7.95 1swbB1 ASP 67 HA 0.02 0.15 0.44 -0.75 4.63 4.48 1swbB1 ASP 67 HB2 0.02 0.07 0.14 -0.04 2.71 2.90 1swbB1 ASP 67 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 1swbB1 GLY 68 H 0.03 0.11 -0.80 -0.55 8.43 7.22 1swbB1 GLY 68 HA2 0.02 0.05 0.22 -0.51 4.01 3.79 1swbB1 GLY 68 HA3 0.02 0.15 0.68 -0.51 4.01 4.35 1swbB1 SER 69 H 0.03 -0.14 -0.26 -0.55 8.46 7.54 1swbB1 SER 69 HA 0.02 0.10 0.49 -0.75 4.49 4.35 1swbB1 SER 69 HB2 0.03 -0.11 0.00 -0.04 3.95 3.84 1swbB1 SER 69 HB3 0.03 0.08 0.06 -0.04 3.93 4.07 1swbB1 GLY 70 H 0.03 0.03 0.12 -0.55 8.43 8.07 1swbB1 GLY 70 HA2 0.04 0.20 0.59 -0.51 4.01 4.33 1swbB1 GLY 70 HA3 0.04 -0.01 0.32 -0.51 4.01 3.86 1swbB1 THR 71 H 0.15 0.58 0.32 -0.55 8.28 8.78 1swbB1 THR 71 HA 0.13 0.09 0.91 -0.75 4.39 4.77 1swbB1 THR 71 HB 0.35 -0.08 0.26 -0.04 4.32 4.81 1swbB1 THR 71 HG23 0.22 0.03 -0.03 -0.04 1.22 1.41 1swbB1 ALA 72 H 0.10 0.12 0.21 -0.55 8.40 8.28 1swbB1 ALA 72 HA 0.11 0.24 0.70 -0.75 4.34 4.63 1swbB1 ALA 72 HB3 0.07 -0.00 0.13 -0.04 1.41 1.56 1swbB1 LEU 73 H 0.12 0.63 0.46 -0.55 8.37 9.04 1swbB1 LEU 73 HA 0.17 0.15 0.92 -0.75 4.35 4.84 1swbB1 LEU 73 HB2 0.24 -0.00 0.01 -0.04 1.64 1.85 1swbB1 LEU 73 HB3 0.21 -0.00 -0.05 -0.04 1.64 1.76 1swbB1 LEU 73 HG 0.17 0.03 -0.18 -0.04 1.64 1.62 1swbB1 LEU 73 HD13 0.35 -0.03 -0.43 -0.04 0.93 0.79 1swbB1 LEU 73 HD23 0.06 -0.00 -0.20 -0.04 0.89 0.70 1swbB1 GLY 74 H 0.22 0.53 0.37 -0.55 8.43 9.00 1swbB1 GLY 74 HA2 0.03 0.22 0.88 -0.51 4.01 4.63 1swbB1 GLY 74 HA3 0.07 -0.01 0.35 -0.51 4.01 3.91 1swbB1 TRP 75 H -0.22 0.51 0.41 -0.55 7.97 8.11 1swbB1 TRP 75 HA -0.00 0.15 0.64 -0.75 4.62 4.65 1swbB1 TRP 75 HB2 -0.13 0.07 -0.03 -0.04 3.23 3.09 1swbB1 TRP 75 HB3 -0.13 0.05 -0.17 -0.04 3.23 2.94 1swbB1 TRP 75 HD1 -0.33 0.05 -0.41 -0.04 7.22 6.48 1swbB1 TRP 75 HE1 -2.11 -0.00 -0.27 -0.04 10.20 7.78 1swbB1 TRP 75 HE3 -0.17 -0.02 -0.42 -0.04 7.59 6.94 1swbB1 TRP 75 HZ2 -1.71 -0.00 -0.25 -0.04 7.44 5.44 1swbB1 TRP 75 HZ3 -0.18 -0.00 -0.32 -0.04 7.13 6.59 1swbB1 TRP 75 HH2 -0.44 0.01 -0.28 -0.04 7.19 6.43 1swbB1 THR 76 H 0.24 0.62 0.42 -0.55 8.28 9.00 1swbB1 THR 76 HA 0.12 0.30 1.20 -0.75 4.39 5.25 1swbB1 THR 76 HB 0.04 -0.00 0.13 -0.04 4.32 4.45 1swbB1 THR 76 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 1swbB1 VAL 77 H 0.03 0.74 0.37 -0.55 8.24 8.84 1swbB1 VAL 77 HA -0.20 0.27 0.90 -0.75 4.13 4.34 1swbB1 VAL 77 HB -0.39 -0.06 0.07 -0.04 2.12 1.70 1swbB1 VAL 77 HG13 -1.73 -0.01 -0.41 -0.04 0.97 -1.22 1swbB1 VAL 77 HG23 -0.26 0.04 -0.21 -0.04 0.95 0.48 1swbB1 ALA 78 H -0.23 0.25 0.21 -0.55 8.40 8.08 1swbB1 ALA 78 HA -0.27 0.16 1.11 -0.75 4.34 4.59 1swbB1 ALA 78 HB3 -0.07 0.01 0.16 -0.04 1.41 1.47 1swbB1 TRP 79 H -0.09 0.52 0.18 -0.55 7.97 8.04 1swbB1 TRP 79 HA -0.39 0.18 0.53 -0.75 4.62 4.19 1swbB1 TRP 79 HB2 -0.14 -0.10 0.18 -0.04 3.23 3.13 1swbB1 TRP 79 HB3 -0.33 0.02 0.08 -0.04 3.23 2.97 1swbB1 TRP 79 HD1 -0.14 -0.03 -0.41 -0.04 7.22 6.59 1swbB1 TRP 79 HE1 -0.25 -0.02 -0.17 -0.04 10.20 9.73 1swbB1 TRP 79 HE3 -1.80 0.03 -0.15 -0.04 7.59 5.63 1swbB1 TRP 79 HZ2 -0.15 -0.02 -0.12 -0.04 7.44 7.11 1swbB1 TRP 79 HZ3 -0.04 0.05 -0.19 -0.04 7.13 6.91 1swbB1 TRP 79 HH2 -0.25 -0.00 -0.15 -0.04 7.19 6.75 1swbB1 LYS 80 H 0.16 0.67 -0.01 -0.55 8.42 8.69 1swbB1 LYS 80 HA 0.20 0.21 1.01 -0.75 4.32 4.99 1swbB1 LYS 80 HB2 0.05 -0.12 0.10 -0.04 1.87 1.85 1swbB1 LYS 80 HB3 0.06 -0.03 0.09 -0.04 1.79 1.87 1swbB1 LYS 80 HG2 0.04 0.01 -0.20 -0.04 1.46 1.27 1swbB1 LYS 80 HG3 0.03 0.10 0.08 -0.04 1.46 1.63 1swbB1 LYS 80 HD2 0.04 -0.06 0.01 -0.04 1.69 1.64 1swbB1 LYS 80 HD3 0.03 -0.03 -0.00 -0.04 1.68 1.64 1swbB1 LYS 80 HE2 0.02 0.02 -0.03 -0.04 2.99 2.95 1swbB1 LYS 80 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.92 1swbB1 ASN 81 H 0.15 0.57 0.37 -0.55 8.53 9.06 1swbB1 ASN 81 HA 0.02 0.18 0.70 -0.75 4.76 4.90 1swbB1 ASN 81 HB2 -0.06 -0.09 0.34 -0.04 2.88 3.03 1swbB1 ASN 81 HB3 -0.18 0.16 0.16 -0.04 2.79 2.89 1swbB1 ASN 81 HD21 -0.19 0.24 -0.08 -0.04 7.03 6.95 1swbB1 ASN 81 HD22 -0.58 0.44 0.01 -0.04 7.74 7.57 1swbB1 ASN 82 H -0.15 0.20 0.20 -0.55 8.53 8.24 1swbB1 ASN 82 HA -0.23 0.08 0.46 -0.75 4.76 4.32 1swbB1 ASN 82 HB2 -1.49 0.03 -0.03 -0.04 2.88 1.36 1swbB1 ASN 82 HB3 -0.45 0.02 0.14 -0.04 2.79 2.46 1swbB1 ASN 82 HD21 -0.06 0.02 0.07 -0.04 7.03 7.02 1swbB1 ASN 82 HD22 -0.14 0.01 0.07 -0.04 7.74 7.64 1swbB1 TYR 83 H -0.00 -0.04 -0.41 -0.55 8.29 7.28 1swbB1 TYR 83 HA 0.00 0.25 1.01 -0.75 4.56 5.07 1swbB1 TYR 83 HB2 -0.02 0.06 -0.00 -0.04 3.06 3.06 1swbB1 TYR 83 HB3 -0.00 0.00 0.07 -0.04 2.98 3.01 1swbB1 TYR 83 HD2 -0.04 0.07 -0.03 -0.04 7.15 7.11 1swbB1 TYR 83 HE2 -0.03 0.03 -0.04 -0.04 6.85 6.77 1swbB1 ARG 84 H 0.09 0.15 0.10 -0.55 8.46 8.25 1swbB1 ARG 84 HA 0.06 0.12 0.43 -0.75 4.34 4.20 1swbB1 ARG 84 HB2 0.11 -0.01 -0.01 -0.04 1.90 1.95 1swbB1 ARG 84 HB3 0.09 0.11 0.16 -0.04 1.80 2.11 1swbB1 ARG 84 HG2 0.12 0.06 -0.20 -0.04 1.67 1.60 1swbB1 ARG 84 HG3 0.15 -0.21 -0.15 -0.04 1.67 1.43 1swbB1 ARG 84 HD2 0.29 0.14 -0.04 -0.04 3.22 3.56 1swbB1 ARG 84 HD3 0.27 -0.04 -0.17 -0.04 3.22 3.24 1swbB1 ASN 85 H 0.00 0.26 0.13 -0.55 8.53 8.38 1swbB1 ASN 85 HA 0.03 0.22 1.00 -0.75 4.76 5.25 1swbB1 ASN 85 HB2 -0.05 0.07 -0.08 -0.04 2.88 2.78 1swbB1 ASN 85 HB3 -0.24 0.02 0.15 -0.04 2.79 2.68 1swbB1 ASN 85 HD21 0.07 -0.01 0.01 -0.04 7.03 7.05 1swbB1 ASN 85 HD22 0.01 0.04 0.00 -0.04 7.74 7.75 1swbB1 ALA 86 H 0.05 0.69 0.29 -0.55 8.40 8.89 1swbB1 ALA 86 HA -0.05 0.20 0.91 -0.75 4.34 4.65 1swbB1 ALA 86 HB3 -0.00 -0.00 0.09 -0.04 1.41 1.45 1swbB1 HIS 87 H -0.23 0.02 -0.19 -0.55 8.41 7.47 1swbB1 HIS 87 HA 0.05 -0.01 0.33 -0.75 4.63 4.25 1swbB1 HIS 87 HB2 0.02 0.23 -0.05 -0.04 3.26 3.42 1swbB1 HIS 87 HB3 0.02 -0.05 0.21 -0.04 3.20 3.33 1swbB1 HIS 87 HD2 0.02 0.05 -0.12 -0.04 6.97 6.87 1swbB1 HIS 87 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 1swbB1 SER 88 H 0.14 0.15 0.03 -0.55 8.46 8.23 1swbB1 SER 88 HA 0.09 0.24 0.75 -0.75 4.49 4.82 1swbB1 SER 88 HB2 0.12 0.00 -0.01 -0.04 3.95 4.02 1swbB1 SER 88 HB3 0.06 0.14 0.02 -0.04 3.93 4.11 1swbB1 ALA 89 H 0.09 0.63 0.35 -0.55 8.40 8.93 1swbB1 ALA 89 HA -0.12 0.15 1.01 -0.75 4.34 4.63 1swbB1 ALA 89 HB3 -0.04 -0.00 -0.02 -0.04 1.41 1.31 1swbB1 THR 90 H -0.22 0.72 0.42 -0.55 8.28 8.65 1swbB1 THR 90 HA -0.18 0.37 1.31 -0.75 4.39 5.13 1swbB1 THR 90 HB -0.25 -0.04 0.09 -0.04 4.32 4.08 1swbB1 THR 90 HG23 -1.63 0.00 -0.24 -0.04 1.22 -0.68 1swbB1 THR 91 H -0.26 0.57 0.41 -0.55 8.28 8.44 1swbB1 THR 91 HA -0.06 0.30 1.18 -0.75 4.39 5.06 1swbB1 THR 91 HB -0.07 0.07 0.08 -0.04 4.32 4.36 1swbB1 THR 91 HG23 -0.05 -0.01 -0.09 -0.04 1.22 1.03 1swbB1 TRP 92 H -0.11 0.63 0.36 -0.55 7.97 8.31 1swbB1 TRP 92 HA -0.17 0.27 1.16 -0.75 4.62 5.12 1swbB1 TRP 92 HB2 -2.02 -0.07 0.03 -0.04 3.23 1.14 1swbB1 TRP 92 HB3 -0.69 0.03 -0.12 -0.04 3.23 2.40 1swbB1 TRP 92 HD1 0.17 0.00 -0.26 -0.04 7.22 7.10 1swbB1 TRP 92 HE1 0.14 -0.02 -0.23 -0.04 10.20 10.04 1swbB1 TRP 92 HE3 -0.84 0.13 -0.23 -0.04 7.59 6.61 1swbB1 TRP 92 HZ2 -0.14 -0.00 -0.19 -0.04 7.44 7.07 1swbB1 TRP 92 HZ3 -0.28 -0.01 -0.17 -0.04 7.13 6.63 1swbB1 TRP 92 HH2 -0.36 0.00 -0.15 -0.04 7.19 6.63 1swbB1 SER 93 H 0.01 0.79 0.40 -0.55 8.46 9.11 1swbB1 SER 93 HA -0.02 0.20 1.07 -0.75 4.49 4.99 1swbB1 SER 93 HB2 -0.02 -0.02 -0.02 -0.04 3.95 3.85 1swbB1 SER 93 HB3 -0.01 -0.02 0.17 -0.04 3.93 4.03 1swbB1 GLY 94 H 0.06 0.61 0.38 -0.55 8.43 8.93 1swbB1 GLY 94 HA2 0.07 0.01 0.55 -0.51 4.01 4.13 1swbB1 GLY 94 HA3 0.11 0.21 0.63 -0.51 4.01 4.45 1swbB1 GLN 95 H 0.11 0.60 0.37 -0.55 8.47 9.01 1swbB1 GLN 95 HA 0.13 0.27 0.91 -0.75 4.36 4.91 1swbB1 GLN 95 HB2 0.08 -0.02 -0.12 -0.04 2.15 2.06 1swbB1 GLN 95 HB3 0.08 0.02 -0.16 -0.04 2.02 1.92 1swbB1 GLN 95 HG2 0.06 -0.02 -0.09 -0.04 2.40 2.31 1swbB1 GLN 95 HG3 0.06 -0.01 -0.01 -0.04 2.39 2.39 1swbB1 GLN 95 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1swbB1 GLN 95 HE22 0.03 0.01 -0.05 -0.04 7.69 7.65 1swbB1 TYR 96 H 0.22 0.57 0.31 -0.55 8.29 8.83 1swbB1 TYR 96 HA -0.01 0.23 0.84 -0.75 4.56 4.86 1swbB1 TYR 96 HB2 -0.07 0.01 -0.01 -0.04 3.06 2.96 1swbB1 TYR 96 HB3 0.03 0.02 0.19 -0.04 2.98 3.18 1swbB1 TYR 96 HD2 -0.00 -0.01 -0.14 -0.04 7.15 6.95 1swbB1 TYR 96 HE2 0.26 0.06 -0.18 -0.04 6.85 6.96 1swbB1 VAL 97 H -0.25 0.87 0.39 -0.55 8.24 8.70 1swbB1 VAL 97 HA -0.27 0.08 0.87 -0.75 4.13 4.06 1swbB1 VAL 97 HB -0.06 -0.01 0.25 -0.04 2.12 2.26 1swbB1 VAL 97 HG13 -0.05 0.06 -0.05 -0.04 0.97 0.89 1swbB1 VAL 97 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 1swbB1 GLY 98 H -0.42 0.13 0.03 -0.55 8.43 7.62 1swbB1 GLY 98 HA2 -0.15 0.10 0.46 -0.51 4.01 3.90 1swbB1 GLY 98 HA3 -0.06 0.03 0.33 -0.51 4.01 3.80 1swbB1 GLY 99 H 0.05 0.21 0.15 -0.55 8.43 8.30 1swbB1 GLY 99 HA2 0.02 0.04 0.26 -0.51 4.01 3.82 1swbB1 GLY 99 HA3 0.01 0.16 0.75 -0.51 4.01 4.42 1swbB1 ALA 100 H 0.02 0.12 0.09 -0.55 8.40 8.09 1swbB1 ALA 100 HA 0.02 0.16 0.67 -0.75 4.34 4.44 1swbB1 ALA 100 HB3 0.01 0.00 0.09 -0.04 1.41 1.48 1swbB1 GLU 101 H 0.03 0.07 -0.06 -0.55 8.60 8.09 1swbB1 GLU 101 HA 0.05 0.21 0.93 -0.75 4.29 4.73 1swbB1 GLU 101 HB2 0.04 -0.03 0.05 -0.04 2.09 2.11 1swbB1 GLU 101 HB3 0.04 -0.03 0.13 -0.04 1.99 2.09 1swbB1 GLU 101 HG2 0.06 -0.04 0.00 -0.04 2.34 2.32 1swbB1 GLU 101 HG3 0.09 0.14 -0.16 -0.04 2.34 2.38 1swbB1 ALA 102 H 0.07 0.26 -0.66 -0.55 8.40 7.52 1swbB1 ALA 102 HA 0.06 0.30 0.46 -0.75 4.34 4.41 1swbB1 ALA 102 HB3 0.25 -0.01 0.00 -0.04 1.41 1.62 1swbB1 ARG 103 H 0.07 0.60 0.39 -0.55 8.46 8.97 1swbB1 ARG 103 HA 0.43 0.26 0.77 -0.75 4.34 5.05 1swbB1 ARG 103 HB2 0.09 -0.03 0.05 -0.04 1.90 1.97 1swbB1 ARG 103 HB3 0.15 -0.07 -0.05 -0.04 1.80 1.79 1swbB1 ARG 103 HG2 0.17 -0.07 -0.05 -0.04 1.67 1.67 1swbB1 ARG 103 HG3 0.17 0.20 -0.40 -0.04 1.67 1.60 1swbB1 ARG 103 HD2 0.08 -0.08 -0.05 -0.04 3.22 3.12 1swbB1 ARG 103 HD3 0.08 -0.08 -0.06 -0.04 3.22 3.12 1swbB1 ILE 104 H 0.16 0.52 0.24 -0.55 8.25 8.62 1swbB1 ILE 104 HA 0.05 0.26 1.05 -0.75 4.18 4.79 1swbB1 ILE 104 HB -0.02 -0.06 0.07 -0.04 1.89 1.84 1swbB1 ILE 104 HG12 -0.22 -0.02 -0.16 -0.04 1.49 1.04 1swbB1 ILE 104 HG13 -1.25 -0.00 -0.33 -0.04 1.21 -0.41 1swbB1 ILE 104 HG23 0.23 -0.01 -0.38 -0.04 0.93 0.73 1swbB1 ILE 104 HD13 -1.09 0.01 -0.21 -0.04 0.88 -0.45 1swbB1 ASN 105 H 0.11 0.65 0.28 -0.55 8.53 9.02 1swbB1 ASN 105 HA 0.18 0.14 1.06 -0.75 4.76 5.38 1swbB1 ASN 105 HB2 0.08 -0.03 0.20 -0.04 2.88 3.10 1swbB1 ASN 105 HB3 0.09 0.02 0.07 -0.04 2.79 2.93 1swbB1 ASN 105 HD21 0.05 0.02 -0.04 -0.04 7.03 7.02 1swbB1 ASN 105 HD22 0.05 -0.01 0.00 -0.04 7.74 7.74 1swbB1 THR 106 H 0.24 0.63 0.40 -0.55 8.28 9.00 1swbB1 THR 106 HA 0.15 0.26 1.33 -0.75 4.39 5.38 1swbB1 THR 106 HB 0.27 0.06 -0.11 -0.04 4.32 4.49 1swbB1 THR 106 HG23 0.27 -0.01 -0.49 -0.04 1.22 0.95 1swbB1 GLN 107 H 0.08 0.78 0.50 -0.55 8.47 9.29 1swbB1 GLN 107 HA -0.00 0.18 1.08 -0.75 4.36 4.86 1swbB1 GLN 107 HB2 -0.03 -0.02 0.20 -0.04 2.15 2.26 1swbB1 GLN 107 HB3 -0.12 0.05 0.21 -0.04 2.02 2.12 1swbB1 GLN 107 HG2 0.00 0.07 0.01 -0.04 2.40 2.44 1swbB1 GLN 107 HG3 -0.00 -0.03 -0.07 -0.04 2.39 2.24 1swbB1 GLN 107 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.85 1swbB1 GLN 107 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.58 1swbB1 TRP 108 H -0.59 0.68 0.36 -0.55 7.97 7.87 1swbB1 TRP 108 HA -0.31 0.26 1.09 -0.75 4.62 4.91 1swbB1 TRP 108 HB2 -0.87 0.07 0.01 -0.04 3.23 2.39 1swbB1 TRP 108 HB3 -0.90 -0.04 -0.10 -0.04 3.23 2.14 1swbB1 TRP 108 HD1 0.01 -0.04 -0.43 -0.04 7.22 6.72 1swbB1 TRP 108 HE1 -0.07 0.19 -0.34 -0.04 10.20 9.94 1swbB1 TRP 108 HE3 -0.30 0.03 -0.57 -0.04 7.59 6.71 1swbB1 TRP 108 HZ2 -0.11 0.03 -0.10 -0.04 7.44 7.22 1swbB1 TRP 108 HZ3 -0.15 0.01 -0.26 -0.04 7.13 6.69 1swbB1 TRP 108 HH2 -0.10 0.03 -0.19 -0.04 7.19 6.88 1swbB1 LEU 109 H -0.06 0.54 0.39 -0.55 8.37 8.69 1swbB1 LEU 109 HA -0.02 0.33 1.03 -0.75 4.35 4.94 1swbB1 LEU 109 HB2 -0.05 -0.07 0.13 -0.04 1.64 1.61 1swbB1 LEU 109 HB3 -0.03 0.04 -0.02 -0.04 1.64 1.59 1swbB1 LEU 109 HG -0.09 -0.06 -0.21 -0.04 1.64 1.24 1swbB1 LEU 109 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 1swbB1 LEU 109 HD23 -0.11 0.03 -0.01 -0.04 0.89 0.76 1swbB1 LEU 110 H 0.17 0.63 0.30 -0.55 8.37 8.92 1swbB1 LEU 110 HA -0.00 0.30 1.17 -0.75 4.35 5.06 1swbB1 LEU 110 HB2 -0.09 -0.02 -0.06 -0.04 1.64 1.43 1swbB1 LEU 110 HB3 0.25 -0.03 0.10 -0.04 1.64 1.92 1swbB1 LEU 110 HG 0.01 -0.03 -0.13 -0.04 1.64 1.45 1swbB1 LEU 110 HD13 0.03 0.02 -0.25 -0.04 0.93 0.69 1swbB1 LEU 110 HD23 -0.21 -0.01 -0.10 -0.04 0.89 0.53 1swbB1 THR 111 H 0.01 0.54 0.36 -0.55 8.28 8.63 1swbB1 THR 111 HA -0.01 0.40 1.25 -0.75 4.39 5.28 1swbB1 THR 111 HB -0.00 -0.07 0.09 -0.04 4.32 4.30 1swbB1 THR 111 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 1swbB1 SER 112 H -0.02 0.60 0.36 -0.55 8.46 8.86 1swbB1 SER 112 HA 0.03 0.15 1.01 -0.75 4.49 4.93 1swbB1 SER 112 HB2 -0.04 -0.00 0.13 -0.04 3.95 3.99 1swbB1 SER 112 HB3 -0.01 0.13 0.07 -0.04 3.93 4.08 1swbB1 GLY 113 H 0.04 0.47 0.27 -0.55 8.43 8.68 1swbB1 GLY 113 HA2 -0.01 0.03 0.70 -0.51 4.01 4.22 1swbB1 GLY 113 HA3 -0.00 -0.02 0.35 -0.51 4.01 3.83 1swbB1 THR 114 H -0.03 0.25 0.22 -0.55 8.28 8.17 1swbB1 THR 114 HA -0.04 0.09 0.66 -0.75 4.39 4.34 1swbB1 THR 114 HB -0.07 -0.11 -0.07 -0.04 4.32 4.02 1swbB1 THR 114 HG23 -0.08 0.11 -0.29 -0.04 1.22 0.92 1swbB1 THR 115 H -0.03 0.13 0.11 -0.55 8.28 7.94 1swbB1 THR 115 HA -0.01 0.17 0.64 -0.75 4.39 4.43 1swbB1 THR 115 HB 0.01 -0.09 0.13 -0.04 4.32 4.32 1swbB1 THR 115 HG23 -0.01 0.04 0.05 -0.04 1.22 1.26 1swbB1 GLU 116 H 0.01 0.19 0.16 -0.55 8.60 8.41 1swbB1 GLU 116 HA 0.02 0.13 0.41 -0.75 4.29 4.09 1swbB1 GLU 116 HB2 0.02 -0.03 0.16 -0.04 2.09 2.20 1swbB1 GLU 116 HB3 0.03 0.06 0.07 -0.04 1.99 2.10 1swbB1 GLU 116 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 1swbB1 GLU 116 HG3 0.01 -0.00 0.09 -0.04 2.34 2.39 1swbB1 ALA 117 H 0.03 0.06 -0.18 -0.55 8.40 7.76 1swbB1 ALA 117 HA 0.09 0.09 0.31 -0.75 4.34 4.08 1swbB1 ALA 117 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1swbB1 ASN 118 H 0.02 0.25 -0.51 -0.55 8.53 7.74 1swbB1 ASN 118 HA -0.03 0.18 0.76 -0.75 4.76 4.92 1swbB1 ASN 118 HB2 -0.05 -0.07 0.05 -0.04 2.88 2.76 1swbB1 ASN 118 HB3 -0.16 0.06 0.08 -0.04 2.79 2.73 1swbB1 ASN 118 HD21 0.01 0.03 -0.03 -0.04 7.03 7.00 1swbB1 ASN 118 HD22 -0.02 -0.05 0.02 -0.04 7.74 7.64 1swbB1 ALA 119 H 0.04 0.49 -0.22 -0.55 8.40 8.17 1swbB1 ALA 119 HA -0.07 0.08 0.28 -0.75 4.34 3.88 1swbB1 ALA 119 HB3 0.03 0.01 0.07 -0.04 1.41 1.49 1swbB1 TRP 120 H 0.23 0.16 -0.25 -0.55 7.97 7.57 1swbB1 TRP 120 HA -0.01 0.05 0.35 -0.75 4.62 4.26 1swbB1 TRP 120 HB2 -0.01 0.01 0.08 -0.04 3.23 3.27 1swbB1 TRP 120 HB3 -0.01 -0.01 0.08 -0.04 3.23 3.26 1swbB1 TRP 120 HD1 -0.00 0.10 0.02 -0.04 7.22 7.30 1swbB1 TRP 120 HE1 -0.00 0.02 0.04 -0.04 10.20 10.22 1swbB1 TRP 120 HE3 -0.01 -0.00 -0.21 -0.04 7.59 7.33 1swbB1 TRP 120 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.38 1swbB1 TRP 120 HZ3 -0.01 -0.00 -0.03 -0.04 7.13 7.04 1swbB1 TRP 120 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 1swbB1 LYS 121 H -0.86 0.33 -0.52 -0.55 8.42 6.81 1swbB1 LYS 121 HA -0.42 0.15 0.78 -0.75 4.32 4.08 1swbB1 LYS 121 HB2 -0.75 -0.01 0.16 -0.04 1.87 1.23 1swbB1 LYS 121 HB3 -2.66 -0.05 -0.02 -0.04 1.79 -0.98 1swbB1 LYS 121 HG2 -1.12 0.21 0.04 -0.04 1.46 0.55 1swbB1 LYS 121 HG3 -0.55 0.01 -0.02 -0.04 1.46 0.86 1swbB1 LYS 121 HD2 -1.25 -0.03 0.01 -0.04 1.69 0.38 1swbB1 LYS 121 HD3 -0.45 -0.05 0.03 -0.04 1.68 1.17 1swbB1 LYS 121 HE2 -0.25 0.00 0.02 -0.04 2.99 2.72 1swbB1 LYS 121 HE3 -0.36 0.01 0.03 -0.04 2.99 2.63 1swbB1 SER 122 H -0.17 0.49 -0.15 -0.55 8.46 8.09 1swbB1 SER 122 HA -0.14 0.12 0.66 -0.75 4.49 4.37 1swbB1 SER 122 HB2 -0.06 0.09 0.19 -0.04 3.95 4.12 1swbB1 SER 122 HB3 -0.09 -0.05 0.17 -0.04 3.93 3.91 1swbB1 THR 123 H -0.08 0.15 -0.13 -0.55 8.28 7.67 1swbB1 THR 123 HA -0.02 0.40 1.26 -0.75 4.39 5.28 1swbB1 THR 123 HB -0.03 -0.02 0.09 -0.04 4.32 4.32 1swbB1 THR 123 HG23 -0.03 -0.00 -0.21 -0.04 1.22 0.94 1swbB1 LEU 124 H 0.03 0.56 0.36 -0.55 8.37 8.77 1swbB1 LEU 124 HA -0.03 0.14 0.84 -0.75 4.35 4.55 1swbB1 LEU 124 HB2 0.22 -0.04 0.12 -0.04 1.64 1.89 1swbB1 LEU 124 HB3 0.13 0.02 -0.04 -0.04 1.64 1.71 1swbB1 LEU 124 HG 0.00 0.03 -0.07 -0.04 1.64 1.56 1swbB1 LEU 124 HD13 0.06 -0.01 -0.03 -0.04 0.93 0.91 1swbB1 LEU 124 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1swbB1 VAL 125 H -0.20 0.21 0.25 -0.55 8.24 7.96 1swbB1 VAL 125 HA -0.57 0.32 1.19 -0.75 4.13 4.31 1swbB1 VAL 125 HB -0.20 -0.00 -0.06 -0.04 2.12 1.82 1swbB1 VAL 125 HG13 -0.18 -0.01 0.04 -0.04 0.97 0.77 1swbB1 VAL 125 HG23 -0.31 0.03 0.08 -0.04 0.95 0.71 1swbB1 GLY 126 H -1.59 0.55 0.36 -0.55 8.43 7.21 1swbB1 GLY 126 HA2 -0.56 0.10 0.50 -0.51 4.01 3.54 1swbB1 GLY 126 HA3 -1.26 0.03 0.42 -0.51 4.01 2.69 1swbB1 HIS 127 H -0.47 0.26 0.25 -0.55 8.41 7.91 1swbB1 HIS 127 HA -0.02 0.14 0.93 -0.75 4.63 4.92 1swbB1 HIS 127 HB2 0.04 0.13 0.18 -0.04 3.26 3.57 1swbB1 HIS 127 HB3 -0.09 0.02 0.01 -0.04 3.20 3.09 1swbB1 HIS 127 HD2 -0.12 -0.02 -0.04 -0.04 6.97 6.75 1swbB1 HIS 127 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.72 1swbB1 ASP 128 H 0.37 0.59 0.26 -0.55 8.40 9.07 1swbB1 ASP 128 HA 0.14 0.08 0.69 -0.75 4.63 4.79 1swbB1 ASP 128 HB2 0.57 -0.04 -0.22 -0.04 2.71 2.98 1swbB1 ASP 128 HB3 0.07 0.03 -0.24 -0.04 2.70 2.52 1swbB1 THR 129 H -0.02 0.17 0.19 -0.55 8.28 8.08 1swbB1 THR 129 HA 0.15 0.29 0.93 -0.75 4.39 5.01 1swbB1 THR 129 HB 0.09 -0.05 0.12 -0.04 4.32 4.44 1swbB1 THR 129 HG23 0.13 0.02 -0.07 -0.04 1.22 1.25 1swbB1 PHE 130 H 0.33 0.55 0.30 -0.55 8.34 8.96 1swbB1 PHE 130 HA 0.27 0.34 1.03 -0.75 4.62 5.51 1swbB1 PHE 130 HB2 0.10 -0.06 0.02 -0.04 3.15 3.17 1swbB1 PHE 130 HB3 0.29 0.05 -0.14 -0.04 3.06 3.22 1swbB1 PHE 130 HD2 0.30 0.06 -0.44 -0.04 7.28 7.16 1swbB1 PHE 130 HE2 0.35 -0.01 -0.28 -0.04 7.38 7.40 1swbB1 PHE 130 HZ 0.35 -0.01 -0.24 -0.04 7.32 7.38 1swbB1 THR 131 H 0.45 0.64 0.37 -0.55 8.28 9.18 1swbB1 THR 131 HA 0.54 0.34 1.04 -0.75 4.39 5.55 1swbB1 THR 131 HB 0.16 -0.12 0.16 -0.04 4.32 4.48 1swbB1 THR 131 HG23 0.19 0.03 -0.18 -0.04 1.22 1.21 1swbB1 LYS 132 H 0.01 0.23 0.18 -0.55 8.42 8.28 1swbB1 LYS 132 HA -0.49 0.29 0.70 -0.75 4.32 4.06 1swbB1 LYS 132 HB2 -0.27 -0.02 0.14 -0.04 1.87 1.69 1swbB1 LYS 132 HB3 -0.31 0.00 0.10 -0.04 1.79 1.54 1swbB1 LYS 132 HG2 -1.45 0.17 0.02 -0.04 1.46 0.16 1swbB1 LYS 132 HG3 -1.75 -0.04 -0.10 -0.04 1.46 -0.47 1swbB1 LYS 132 HD2 -0.38 -0.05 0.03 -0.04 1.69 1.25 1swbB1 LYS 132 HD3 -0.60 0.11 -0.04 -0.04 1.68 1.12 1swbB1 LYS 132 HE2 -0.06 0.08 -0.01 -0.04 2.99 2.96 1swbB1 LYS 132 HE3 -0.18 -0.05 0.01 -0.04 2.99 2.73 1swbB1 VAL 133 H 0.05 -0.02 -0.15 -0.55 8.24 7.58 1swbB1 VAL 133 HA -0.01 0.34 0.89 -0.75 4.13 4.59 1swbB1 VAL 133 HB -0.04 0.01 0.05 -0.04 2.12 2.10 1swbB1 VAL 133 HG13 -0.04 0.01 -0.07 -0.04 0.97 0.83 1swbB1 VAL 133 HG23 0.01 -0.01 0.03 -0.04 0.95 0.93