============================================================================= 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 -17.781 27.314 11.951 -99.200 -91.000 TRP6 6 1.020 -16.461 26.466 10.191 -99.200 -91.000 TYR 7 0.840 -14.082 21.594 17.158 -99.200 -91.000 PHE 14 1.000 -17.027 31.188 14.955 -99.200 -91.000 TYR 28 0.840 -15.039 33.449 19.945 -99.200 -91.000 TYR 39 0.840 -18.418 37.848 26.663 -99.200 -91.000 TYR 45 0.840 -21.134 35.516 3.509 -99.200 -91.000 TRP 60 1.040 -15.692 36.544 14.159 -99.200 -91.000 TRP6 60 1.020 -14.685 34.846 12.878 -99.200 -91.000 TRP 64 1.040 -13.545 40.084 24.293 -99.200 -91.000 TRP6 64 1.020 -14.211 37.842 23.967 -99.200 -91.000 TYR 68 0.840 -24.277 36.130 32.926 -99.200 -91.000 HIS 72 0.900 -14.175 48.552 31.311 -99.200 -91.000 TRP 77 1.040 -11.120 35.848 15.749 -99.200 -91.000 TRP6 77 1.020 -12.381 36.672 17.561 -99.200 -91.000 TYR 81 0.840 -16.323 27.675 3.961 -99.200 -91.000 TRP 93 1.040 -6.205 35.880 17.359 -99.200 -91.000 TRP6 93 1.020 -5.246 36.889 19.265 -99.200 -91.000 TRP 105 1.040 4.222 51.629 25.601 -99.200 -91.000 TRP6 105 1.020 5.220 49.513 25.836 -99.200 -91.000 HIS 112 0.900 -1.098 31.570 14.370 -99.200 -91.000 PHE 115 1.000 -12.090 30.046 15.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swtA1 GLY 16 HA2 0.08 -0.03 0.14 -0.51 4.01 3.69 1swtA1 GLY 16 HA3 -0.19 -0.09 0.16 -0.51 4.01 3.39 1swtA1 ILE 17 H -0.40 0.08 0.01 -0.55 8.25 7.39 1swtA1 ILE 17 HA 0.12 0.08 0.31 -0.75 4.18 3.93 1swtA1 ILE 17 HB -0.37 -0.03 -0.02 -0.04 1.89 1.43 1swtA1 ILE 17 HG12 -0.44 -0.01 -0.13 -0.04 1.49 0.88 1swtA1 ILE 17 HG13 -1.01 -0.05 -0.08 -0.04 1.21 0.03 1swtA1 ILE 17 HG23 -0.26 -0.01 -0.29 -0.04 0.93 0.33 1swtA1 ILE 17 HD13 -0.53 0.01 -0.09 -0.04 0.88 0.22 1swtA1 THR 18 H -0.09 0.05 -0.14 -0.55 8.28 7.56 1swtA1 THR 18 HA -0.01 0.04 0.24 -0.75 4.39 3.90 1swtA1 THR 18 HB -0.05 0.06 0.11 -0.04 4.32 4.40 1swtA1 THR 18 HG23 -0.04 0.02 0.02 -0.04 1.22 1.18 1swtA1 GLY 19 H 0.02 0.48 0.41 -0.55 8.43 8.79 1swtA1 GLY 19 HA2 -0.11 -0.04 0.36 -0.51 4.01 3.71 1swtA1 GLY 19 HA3 -0.23 0.15 0.67 -0.51 4.01 4.08 1swtA1 THR 20 H -0.37 0.16 0.25 -0.55 8.28 7.77 1swtA1 THR 20 HA -0.17 0.26 1.11 -0.75 4.39 4.84 1swtA1 THR 20 HB -0.18 -0.05 0.18 -0.04 4.32 4.23 1swtA1 THR 20 HG23 -0.06 0.03 -0.05 -0.04 1.22 1.09 1swtA1 TRP 21 H -0.20 0.50 0.38 -0.55 7.97 8.09 1swtA1 TRP 21 HA -0.30 0.33 1.05 -0.75 4.62 4.95 1swtA1 TRP 21 HB2 -1.40 -0.07 -0.06 -0.04 3.23 1.66 1swtA1 TRP 21 HB3 -0.40 -0.05 -0.14 -0.04 3.23 2.61 1swtA1 TRP 21 HD1 -0.73 0.05 -0.36 -0.04 7.22 6.15 1swtA1 TRP 21 HE1 -0.25 0.45 -0.16 -0.04 10.20 10.20 1swtA1 TRP 21 HE3 -0.08 -0.05 -0.64 -0.04 7.59 6.78 1swtA1 TRP 21 HZ2 -0.06 0.11 -0.13 -0.04 7.44 7.32 1swtA1 TRP 21 HZ3 0.04 0.09 -0.27 -0.04 7.13 6.95 1swtA1 TRP 21 HH2 0.28 -0.04 -0.33 -0.04 7.19 7.05 1swtA1 TYR 22 H -0.24 0.57 0.40 -0.55 8.29 8.47 1swtA1 TYR 22 HA 0.24 0.18 0.90 -0.75 4.56 5.12 1swtA1 TYR 22 HB2 0.07 0.07 0.13 -0.04 3.06 3.29 1swtA1 TYR 22 HB3 0.04 0.05 -0.04 -0.04 2.98 2.98 1swtA1 TYR 22 HD2 0.01 -0.00 -0.29 -0.04 7.15 6.82 1swtA1 TYR 22 HE2 -0.02 0.01 -0.16 -0.04 6.85 6.64 1swtA1 ASN 23 H 0.29 0.47 0.24 -0.55 8.53 8.98 1swtA1 ASN 23 HA -0.02 0.37 0.99 -0.75 4.76 5.34 1swtA1 ASN 23 HB2 -0.24 -0.01 0.14 -0.04 2.88 2.73 1swtA1 ASN 23 HB3 -0.83 0.05 -0.10 -0.04 2.79 1.87 1swtA1 ASN 23 HD21 0.26 -0.05 -0.08 -0.04 7.03 7.12 1swtA1 ASN 23 HD22 0.05 0.07 -0.15 -0.04 7.74 7.67 1swtA1 GLN 24 H 0.03 0.21 0.19 -0.55 8.47 8.36 1swtA1 GLN 24 HA 0.10 0.19 0.39 -0.75 4.36 4.28 1swtA1 GLN 24 HB2 0.05 0.04 0.18 -0.04 2.15 2.39 1swtA1 GLN 24 HB3 0.08 0.04 0.10 -0.04 2.02 2.20 1swtA1 GLN 24 HG2 0.03 -0.08 0.14 -0.04 2.40 2.46 1swtA1 GLN 24 HG3 0.04 0.02 -0.03 -0.04 2.39 2.39 1swtA1 GLN 24 HE21 0.06 0.02 0.04 -0.04 6.97 7.04 1swtA1 GLN 24 HE22 0.05 -0.00 0.10 -0.04 7.69 7.79 1swtA1 LEU 25 H 0.06 0.00 -0.38 -0.55 8.37 7.50 1swtA1 LEU 25 HA 0.04 0.20 0.78 -0.75 4.35 4.62 1swtA1 LEU 25 HB2 0.08 -0.11 0.02 -0.04 1.64 1.59 1swtA1 LEU 25 HB3 0.05 -0.00 0.03 -0.04 1.64 1.68 1swtA1 LEU 25 HG 0.06 -0.02 -0.01 -0.04 1.64 1.62 1swtA1 LEU 25 HD13 0.05 -0.01 -0.03 -0.04 0.93 0.90 1swtA1 LEU 25 HD23 0.04 0.03 0.01 -0.04 0.89 0.92 1swtA1 GLY 26 H 0.08 0.54 -0.10 -0.55 8.43 8.40 1swtA1 GLY 26 HA2 0.02 0.06 0.31 -0.51 4.01 3.90 1swtA1 GLY 26 HA3 0.02 0.18 0.75 -0.51 4.01 4.45 1swtA1 SER 27 H 0.11 -0.09 -0.22 -0.55 8.46 7.71 1swtA1 SER 27 HA 0.09 0.21 0.62 -0.75 4.49 4.65 1swtA1 SER 27 HB2 0.24 -0.10 0.01 -0.04 3.95 4.07 1swtA1 SER 27 HB3 0.17 0.11 -0.01 -0.04 3.93 4.16 1swtA1 THR 28 H -0.06 0.61 0.36 -0.55 8.28 8.63 1swtA1 THR 28 HA 0.06 0.23 1.01 -0.75 4.39 4.94 1swtA1 THR 28 HB -0.00 -0.07 0.03 -0.04 4.32 4.23 1swtA1 THR 28 HG23 0.00 0.06 -0.03 -0.04 1.22 1.21 1swtA1 PHE 29 H -0.19 0.48 0.32 -0.55 8.34 8.40 1swtA1 PHE 29 HA -0.19 0.21 0.97 -0.75 4.62 4.86 1swtA1 PHE 29 HB2 -0.27 0.11 0.01 -0.04 3.15 2.97 1swtA1 PHE 29 HB3 -0.60 -0.08 -0.20 -0.04 3.06 2.14 1swtA1 PHE 29 HD2 -0.53 -0.00 -0.40 -0.04 7.28 6.31 1swtA1 PHE 29 HE2 -1.54 -0.01 -0.29 -0.04 7.38 5.49 1swtA1 PHE 29 HZ -1.42 0.00 -0.26 -0.04 7.32 5.60 1swtA1 ILE 30 H 0.08 0.53 0.38 -0.55 8.25 8.69 1swtA1 ILE 30 HA -0.05 0.32 1.19 -0.75 4.18 4.89 1swtA1 ILE 30 HB -0.00 -0.10 0.20 -0.04 1.89 1.95 1swtA1 ILE 30 HG12 -0.03 -0.01 -0.03 -0.04 1.49 1.39 1swtA1 ILE 30 HG13 -0.05 0.05 -0.05 -0.04 1.21 1.13 1swtA1 ILE 30 HG23 -0.03 0.01 -0.15 -0.04 0.93 0.71 1swtA1 ILE 30 HD13 -0.01 -0.05 -0.16 -0.04 0.88 0.62 1swtA1 VAL 31 H 0.02 0.67 0.38 -0.55 8.24 8.76 1swtA1 VAL 31 HA -0.04 0.25 1.04 -0.75 4.13 4.63 1swtA1 VAL 31 HB 0.02 -0.02 -0.46 -0.04 2.12 1.62 1swtA1 VAL 31 HG13 0.01 0.00 -0.27 -0.04 0.97 0.67 1swtA1 VAL 31 HG23 -0.18 -0.01 -0.29 -0.04 0.95 0.43 1swtA1 THR 32 H -0.05 0.55 0.30 -0.55 8.28 8.53 1swtA1 THR 32 HA -0.04 0.08 0.81 -0.75 4.39 4.48 1swtA1 THR 32 HB -0.03 0.04 0.16 -0.04 4.32 4.45 1swtA1 THR 32 HG23 -0.02 -0.01 -0.18 -0.04 1.22 0.98 1swtA1 ALA 33 H -0.08 0.17 0.10 -0.55 8.40 8.04 1swtA1 ALA 33 HA -0.06 0.36 1.00 -0.75 4.34 4.88 1swtA1 ALA 33 HB3 -0.40 -0.00 -0.01 -0.04 1.41 0.95 1swtA1 GLY 34 H 0.15 0.55 0.21 -0.55 8.43 8.79 1swtA1 GLY 34 HA2 0.06 0.21 0.69 -0.51 4.01 4.45 1swtA1 GLY 34 HA3 0.06 -0.03 0.30 -0.51 4.01 3.83 1swtA1 ALA 35 H 0.04 0.18 0.20 -0.55 8.40 8.27 1swtA1 ALA 35 HA 0.06 0.16 0.36 -0.75 4.34 4.16 1swtA1 ALA 35 HB3 0.02 0.02 0.14 -0.04 1.41 1.55 1swtA1 ASP 36 H 0.03 -0.03 -0.37 -0.55 8.40 7.48 1swtA1 ASP 36 HA -0.02 0.18 0.56 -0.75 4.63 4.60 1swtA1 ASP 36 HB2 -0.00 0.06 0.15 -0.04 2.71 2.87 1swtA1 ASP 36 HB3 0.00 0.01 0.07 -0.04 2.70 2.74 1swtA1 GLY 37 H -0.03 0.49 -0.32 -0.55 8.43 8.03 1swtA1 GLY 37 HA2 -0.51 0.09 0.33 -0.51 4.01 3.41 1swtA1 GLY 37 HA3 -0.17 0.11 0.61 -0.51 4.01 4.05 1swtA1 ALA 38 H 0.06 -0.06 -0.16 -0.55 8.40 7.70 1swtA1 ALA 38 HA 0.09 0.32 1.04 -0.75 4.34 5.02 1swtA1 ALA 38 HB3 0.04 -0.00 0.05 -0.04 1.41 1.46 1swtA1 LEU 39 H 0.07 0.64 0.27 -0.55 8.37 8.81 1swtA1 LEU 39 HA -0.02 0.25 0.79 -0.75 4.35 4.62 1swtA1 LEU 39 HB2 0.06 -0.08 -0.23 -0.04 1.64 1.36 1swtA1 LEU 39 HB3 -0.08 -0.03 -0.19 -0.04 1.64 1.30 1swtA1 LEU 39 HG -0.18 -0.01 -0.23 -0.04 1.64 1.17 1swtA1 LEU 39 HD13 -0.08 0.02 -0.30 -0.04 0.93 0.53 1swtA1 LEU 39 HD23 0.11 0.01 -0.24 -0.04 0.89 0.73 1swtA1 THR 40 H -0.06 0.39 0.24 -0.55 8.28 8.31 1swtA1 THR 40 HA -0.04 0.29 1.15 -0.75 4.39 5.03 1swtA1 THR 40 HB -0.02 -0.05 0.13 -0.04 4.32 4.34 1swtA1 THR 40 HG23 -0.02 0.01 0.01 -0.04 1.22 1.19 1swtA1 GLY 41 H -0.07 0.63 0.37 -0.55 8.43 8.82 1swtA1 GLY 41 HA2 -0.03 0.02 0.52 -0.51 4.01 4.01 1swtA1 GLY 41 HA3 -0.06 0.32 0.65 -0.51 4.01 4.40 1swtA1 THR 42 H -0.00 0.42 0.38 -0.55 8.28 8.53 1swtA1 THR 42 HA 0.02 0.20 0.89 -0.75 4.39 4.75 1swtA1 THR 42 HB 0.01 0.02 -0.15 -0.04 4.32 4.16 1swtA1 THR 42 HG23 0.02 -0.01 -0.04 -0.04 1.22 1.16 1swtA1 TYR 43 H 0.17 0.64 0.36 -0.55 8.29 8.91 1swtA1 TYR 43 HA 0.10 0.21 1.01 -0.75 4.56 5.12 1swtA1 TYR 43 HB2 -0.18 -0.03 -0.19 -0.04 3.06 2.62 1swtA1 TYR 43 HB3 -0.03 -0.00 -0.03 -0.04 2.98 2.87 1swtA1 TYR 43 HD2 -0.14 -0.03 -0.39 -0.04 7.15 6.55 1swtA1 TYR 43 HE2 -0.04 -0.04 -0.28 -0.04 6.85 6.45 1swtA1 GLU 44 H -0.05 0.80 0.34 -0.55 8.60 9.15 1swtA1 GLU 44 HA 0.38 0.23 0.89 -0.75 4.29 5.04 1swtA1 GLU 44 HB2 0.11 -0.08 -0.10 -0.04 2.09 1.99 1swtA1 GLU 44 HB3 0.06 0.01 0.15 -0.04 1.99 2.17 1swtA1 GLU 44 HG2 0.10 0.04 -0.27 -0.04 2.34 2.17 1swtA1 GLU 44 HG3 0.16 0.16 -0.05 -0.04 2.34 2.58 1swtA1 SER 45 H 0.42 0.23 0.01 -0.55 8.46 8.58 1swtA1 SER 45 HA 0.34 -0.01 0.59 -0.75 4.49 4.66 1swtA1 SER 45 HB2 0.36 -0.04 -0.09 -0.04 3.95 4.15 1swtA1 SER 45 HB3 0.03 0.07 -0.07 -0.04 3.93 3.92 1swtA1 ALA 46 H 0.11 0.00 0.10 -0.55 8.40 8.07 1swtA1 ALA 46 HA 0.05 0.24 0.71 -0.75 4.34 4.57 1swtA1 ALA 46 HB3 0.04 0.02 -0.11 -0.04 1.41 1.31 1swtA1 VAL 47 H -0.01 -0.03 -0.05 -0.55 8.24 7.61 1swtA1 VAL 47 HA -0.04 0.24 0.77 -0.75 4.13 4.35 1swtA1 VAL 47 HB -0.05 -0.04 0.07 -0.04 2.12 2.06 1swtA1 VAL 47 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 1swtA1 VAL 47 HG23 -0.06 -0.03 -0.13 -0.04 0.95 0.68 1swtA1 GLY 48 H -0.09 0.11 0.10 -0.55 8.43 8.01 1swtA1 GLY 48 HA2 -0.14 0.03 0.28 -0.51 4.01 3.67 1swtA1 GLY 48 HA3 -0.27 0.07 0.40 -0.51 4.01 3.71 1swtA1 ASN 49 H -0.23 0.13 0.03 -0.55 8.53 7.92 1swtA1 ASN 49 HA -0.06 0.12 0.56 -0.75 4.76 4.63 1swtA1 ASN 49 HB2 -0.08 -0.02 0.08 -0.04 2.88 2.81 1swtA1 ASN 49 HB3 -0.12 -0.01 0.21 -0.04 2.79 2.82 1swtA1 ASN 49 HD21 -0.01 0.02 -0.01 -0.04 7.03 6.99 1swtA1 ASN 49 HD22 -0.04 0.02 0.05 -0.04 7.74 7.74 1swtA1 ALA 50 H -0.04 0.47 0.01 -0.55 8.40 8.29 1swtA1 ALA 50 HA 0.18 0.05 0.60 -0.75 4.34 4.40 1swtA1 ALA 50 HB3 -0.11 0.04 -0.31 -0.04 1.41 0.99 1swtA1 GLU 51 H 0.33 0.26 0.05 -0.55 8.60 8.69 1swtA1 GLU 51 HA 0.08 0.11 0.57 -0.75 4.29 4.30 1swtA1 GLU 51 HB2 -0.01 0.03 0.06 -0.04 2.09 2.13 1swtA1 GLU 51 HB3 0.05 0.01 -0.24 -0.04 1.99 1.77 1swtA1 GLU 51 HG2 0.06 -0.06 -0.08 -0.04 2.34 2.22 1swtA1 GLU 51 HG3 -0.17 -0.01 -0.31 -0.04 2.34 1.81 1swtA1 SER 52 H 0.02 0.15 0.10 -0.55 8.46 8.19 1swtA1 SER 52 HA -0.05 0.04 0.30 -0.75 4.49 4.03 1swtA1 SER 52 HB2 -0.43 -0.03 -0.41 -0.04 3.95 3.04 1swtA1 SER 52 HB3 -0.25 0.08 0.28 -0.04 3.93 4.00 1swtA1 ARG 53 H -0.07 0.08 0.20 -0.55 8.46 8.12 1swtA1 ARG 53 HA 0.18 0.25 0.63 -0.75 4.34 4.65 1swtA1 ARG 53 HB2 0.00 -0.04 0.11 -0.04 1.90 1.93 1swtA1 ARG 53 HB3 0.05 0.02 -0.02 -0.04 1.80 1.80 1swtA1 ARG 53 HG2 0.04 -0.03 -0.21 -0.04 1.67 1.43 1swtA1 ARG 53 HG3 0.01 -0.01 -0.02 -0.04 1.67 1.61 1swtA1 ARG 53 HD2 0.02 -0.01 -0.08 -0.04 3.22 3.12 1swtA1 ARG 53 HD3 0.06 0.00 -0.18 -0.04 3.22 3.05 1swtA1 TYR 54 H 0.30 0.58 0.39 -0.55 8.29 9.01 1swtA1 TYR 54 HA 0.04 0.16 1.02 -0.75 4.56 5.03 1swtA1 TYR 54 HB2 -0.09 -0.01 0.07 -0.04 3.06 2.98 1swtA1 TYR 54 HB3 -0.18 0.10 0.08 -0.04 2.98 2.93 1swtA1 TYR 54 HD2 0.17 0.16 -0.12 -0.04 7.15 7.32 1swtA1 TYR 54 HE2 0.25 -0.03 -0.40 -0.04 6.85 6.62 1swtA1 VAL 55 H 0.05 0.18 0.28 -0.55 8.24 8.19 1swtA1 VAL 55 HA 0.01 0.12 0.60 -0.75 4.13 4.10 1swtA1 VAL 55 HB -0.00 -0.01 0.24 -0.04 2.12 2.31 1swtA1 VAL 55 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 1swtA1 VAL 55 HG23 -0.00 -0.00 0.11 -0.04 0.95 1.02 1swtA1 LEU 56 H -0.03 0.65 0.44 -0.55 8.37 8.88 1swtA1 LEU 56 HA -0.03 0.33 1.15 -0.75 4.35 5.04 1swtA1 LEU 56 HB2 -0.08 0.06 -0.07 -0.04 1.64 1.52 1swtA1 LEU 56 HB3 -0.10 -0.05 -0.22 -0.04 1.64 1.22 1swtA1 LEU 56 HG -0.19 -0.13 -0.30 -0.04 1.64 0.98 1swtA1 LEU 56 HD13 -0.46 -0.00 -0.50 -0.04 0.93 -0.07 1swtA1 LEU 56 HD23 -0.58 -0.01 -0.37 -0.04 0.89 -0.11 1swtA1 THR 57 H 0.03 0.49 0.37 -0.55 8.28 8.63 1swtA1 THR 57 HA -0.01 0.30 0.99 -0.75 4.39 4.91 1swtA1 THR 57 HB 0.00 -0.01 -0.11 -0.04 4.32 4.16 1swtA1 THR 57 HG23 0.02 -0.00 -0.03 -0.04 1.22 1.18 1swtA1 GLY 58 H 0.04 0.51 0.44 -0.55 8.43 8.88 1swtA1 GLY 58 HA2 0.10 0.03 0.55 -0.51 4.01 4.19 1swtA1 GLY 58 HA3 0.17 0.23 0.62 -0.51 4.01 4.53 1swtA1 ARG 59 H 0.14 0.43 0.37 -0.55 8.46 8.84 1swtA1 ARG 59 HA 0.13 0.32 0.97 -0.75 4.34 5.01 1swtA1 ARG 59 HB2 0.06 -0.06 -0.01 -0.04 1.90 1.85 1swtA1 ARG 59 HB3 0.03 0.07 0.12 -0.04 1.80 1.98 1swtA1 ARG 59 HG2 0.06 -0.16 -0.36 -0.04 1.67 1.17 1swtA1 ARG 59 HG3 0.03 -0.01 -0.06 -0.04 1.67 1.59 1swtA1 ARG 59 HD2 0.04 0.12 0.02 -0.04 3.22 3.36 1swtA1 ARG 59 HD3 0.02 -0.05 -0.07 -0.04 3.22 3.09 1swtA1 TYR 60 H 0.02 0.53 0.32 -0.55 8.29 8.60 1swtA1 TYR 60 HA 0.05 0.13 0.80 -0.75 4.56 4.79 1swtA1 TYR 60 HB2 0.04 0.09 0.03 -0.04 3.06 3.18 1swtA1 TYR 60 HB3 0.03 -0.05 -0.26 -0.04 2.98 2.67 1swtA1 TYR 60 HD2 0.01 0.06 -0.34 -0.04 7.15 6.84 1swtA1 TYR 60 HE2 -0.01 0.03 -0.17 -0.04 6.85 6.65 1swtA1 ASP 61 H 0.15 0.64 0.26 -0.55 8.40 8.90 1swtA1 ASP 61 HA -0.10 0.04 0.54 -0.75 4.63 4.36 1swtA1 ASP 61 HB2 0.04 0.03 0.18 -0.04 2.71 2.93 1swtA1 ASP 61 HB3 0.09 -0.05 0.26 -0.04 2.70 2.96 1swtA1 SER 62 H -0.25 0.19 0.23 -0.55 8.46 8.08 1swtA1 SER 62 HA -0.02 0.15 0.53 -0.75 4.49 4.39 1swtA1 SER 62 HB2 -0.08 0.02 0.18 -0.04 3.95 4.02 1swtA1 SER 62 HB3 -0.53 -0.00 0.07 -0.04 3.93 3.43 1swtA1 ALA 63 H -0.02 -0.02 -0.50 -0.55 8.40 7.32 1swtA1 ALA 63 HA 0.03 0.21 0.73 -0.75 4.34 4.54 1swtA1 ALA 63 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.38 1swtA1 PRO 64 HA 0.05 -0.04 0.42 -0.51 4.44 4.36 1swtA1 PRO 64 HB2 0.07 0.22 -0.05 -0.04 2.28 2.48 1swtA1 PRO 64 HB3 0.10 -0.05 0.08 -0.04 2.02 2.11 1swtA1 PRO 64 HG2 0.08 0.05 -0.02 -0.04 2.03 2.10 1swtA1 PRO 64 HG3 0.12 0.02 0.00 -0.04 2.03 2.13 1swtA1 PRO 64 HD2 0.07 0.17 -0.09 -0.04 3.68 3.78 1swtA1 PRO 64 HD3 0.09 0.24 -0.14 -0.04 3.65 3.80 1swtA1 ALA 65 H 0.04 0.05 0.16 -0.55 8.40 8.10 1swtA1 ALA 65 HA 0.03 0.12 0.49 -0.75 4.34 4.22 1swtA1 ALA 65 HB3 0.03 -0.01 0.15 -0.04 1.41 1.53 1swtA1 THR 66 H 0.02 0.14 0.13 -0.55 8.28 8.03 1swtA1 THR 66 HA 0.03 0.32 1.05 -0.75 4.39 5.04 1swtA1 THR 66 HB 0.02 0.01 0.22 -0.04 4.32 4.53 1swtA1 THR 66 HG23 0.03 0.03 -0.08 -0.04 1.22 1.16 1swtA1 ASP 67 H 0.02 0.07 -0.15 -0.55 8.40 7.80 1swtA1 ASP 67 HA 0.02 0.20 0.62 -0.75 4.63 4.71 1swtA1 ASP 67 HB2 0.02 0.06 0.14 -0.04 2.71 2.89 1swtA1 ASP 67 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 1swtA1 GLY 68 H 0.03 0.10 -0.52 -0.55 8.43 7.49 1swtA1 GLY 68 HA2 0.02 0.04 0.23 -0.51 4.01 3.80 1swtA1 GLY 68 HA3 0.02 0.17 0.75 -0.51 4.01 4.44 1swtA1 SER 69 H 0.03 -0.10 -0.18 -0.55 8.46 7.66 1swtA1 SER 69 HA 0.02 0.17 0.66 -0.75 4.49 4.59 1swtA1 SER 69 HB2 0.03 0.06 0.14 -0.04 3.95 4.14 1swtA1 SER 69 HB3 0.02 0.01 0.04 -0.04 3.93 3.97 1swtA1 GLY 70 H 0.04 0.03 0.13 -0.55 8.43 8.08 1swtA1 GLY 70 HA2 0.05 0.19 0.69 -0.51 4.01 4.43 1swtA1 GLY 70 HA3 0.05 0.00 0.33 -0.51 4.01 3.88 1swtA1 THR 71 H 0.16 0.65 0.36 -0.55 8.28 8.89 1swtA1 THR 71 HA 0.13 0.08 0.84 -0.75 4.39 4.69 1swtA1 THR 71 HB 0.29 -0.10 0.24 -0.04 4.32 4.70 1swtA1 THR 71 HG23 0.23 0.02 -0.03 -0.04 1.22 1.40 1swtA1 ALA 72 H 0.10 0.12 0.25 -0.55 8.40 8.32 1swtA1 ALA 72 HA 0.11 0.25 0.70 -0.75 4.34 4.65 1swtA1 ALA 72 HB3 0.07 -0.00 0.14 -0.04 1.41 1.58 1swtA1 LEU 73 H 0.12 0.59 0.45 -0.55 8.37 8.99 1swtA1 LEU 73 HA 0.17 0.14 0.86 -0.75 4.35 4.76 1swtA1 LEU 73 HB2 0.22 0.01 0.04 -0.04 1.64 1.87 1swtA1 LEU 73 HB3 0.21 0.00 -0.04 -0.04 1.64 1.77 1swtA1 LEU 73 HG 0.16 0.03 -0.15 -0.04 1.64 1.63 1swtA1 LEU 73 HD13 0.27 -0.03 -0.41 -0.04 0.93 0.72 1swtA1 LEU 73 HD23 0.06 -0.01 -0.22 -0.04 0.89 0.68 1swtA1 GLY 74 H 0.21 0.56 0.39 -0.55 8.43 9.04 1swtA1 GLY 74 HA2 0.05 0.24 0.68 -0.51 4.01 4.47 1swtA1 GLY 74 HA3 0.07 -0.00 0.49 -0.51 4.01 4.06 1swtA1 TRP 75 H -0.13 0.49 0.39 -0.55 7.97 8.17 1swtA1 TRP 75 HA -0.00 0.13 0.62 -0.75 4.62 4.61 1swtA1 TRP 75 HB2 -0.13 0.03 -0.12 -0.04 3.23 2.98 1swtA1 TRP 75 HB3 -0.12 0.07 -0.31 -0.04 3.23 2.83 1swtA1 TRP 75 HD1 -0.27 0.07 -0.42 -0.04 7.22 6.56 1swtA1 TRP 75 HE1 -1.79 -0.01 -0.29 -0.04 10.20 8.08 1swtA1 TRP 75 HE3 -0.16 -0.02 -0.40 -0.04 7.59 6.96 1swtA1 TRP 75 HZ2 -1.62 -0.01 -0.27 -0.04 7.44 5.50 1swtA1 TRP 75 HZ3 -0.20 0.01 -0.33 -0.04 7.13 6.57 1swtA1 TRP 75 HH2 -0.52 0.02 -0.28 -0.04 7.19 6.37 1swtA1 THR 76 H 0.22 0.67 0.42 -0.55 8.28 9.05 1swtA1 THR 76 HA 0.11 0.26 1.27 -0.75 4.39 5.28 1swtA1 THR 76 HB 0.05 0.02 0.16 -0.04 4.32 4.51 1swtA1 THR 76 HG23 -0.02 -0.01 -0.13 -0.04 1.22 1.02 1swtA1 VAL 77 H 0.03 0.69 0.39 -0.55 8.24 8.80 1swtA1 VAL 77 HA -0.16 0.27 0.89 -0.75 4.13 4.38 1swtA1 VAL 77 HB -0.47 -0.08 0.03 -0.04 2.12 1.57 1swtA1 VAL 77 HG13 -1.27 -0.01 -0.34 -0.04 0.97 -0.69 1swtA1 VAL 77 HG23 -0.18 0.02 -0.22 -0.04 0.95 0.53 1swtA1 ALA 78 H -0.21 0.27 0.23 -0.55 8.40 8.14 1swtA1 ALA 78 HA -0.24 0.17 1.14 -0.75 4.34 4.65 1swtA1 ALA 78 HB3 -0.04 0.01 0.15 -0.04 1.41 1.49 1swtA1 TRP 79 H 0.07 0.58 0.28 -0.55 7.97 8.34 1swtA1 TRP 79 HA -0.18 0.16 0.40 -0.75 4.62 4.25 1swtA1 TRP 79 HB2 -0.09 -0.07 0.17 -0.04 3.23 3.20 1swtA1 TRP 79 HB3 -0.22 0.07 0.14 -0.04 3.23 3.17 1swtA1 TRP 79 HD1 -0.11 -0.01 -0.45 -0.04 7.22 6.61 1swtA1 TRP 79 HE1 -0.21 -0.02 -0.17 -0.04 10.20 9.76 1swtA1 TRP 79 HE3 -1.48 0.03 -0.14 -0.04 7.59 5.96 1swtA1 TRP 79 HZ2 -0.10 -0.02 -0.16 -0.04 7.44 7.12 1swtA1 TRP 79 HZ3 -0.22 -0.01 -0.17 -0.04 7.13 6.69 1swtA1 TRP 79 HH2 -0.06 -0.05 -0.21 -0.04 7.19 6.83 1swtA1 LYS 80 H 0.21 0.54 -0.14 -0.55 8.42 8.47 1swtA1 LYS 80 HA 0.24 0.27 1.12 -0.75 4.32 5.19 1swtA1 LYS 80 HB2 0.09 -0.10 0.09 -0.04 1.87 1.91 1swtA1 LYS 80 HB3 0.09 -0.02 0.12 -0.04 1.79 1.93 1swtA1 LYS 80 HG2 0.06 0.00 -0.28 -0.04 1.46 1.20 1swtA1 LYS 80 HG3 0.06 0.09 0.05 -0.04 1.46 1.62 1swtA1 LYS 80 HD2 0.05 -0.05 0.00 -0.04 1.69 1.65 1swtA1 LYS 80 HD3 0.04 -0.03 -0.02 -0.04 1.68 1.64 1swtA1 LYS 80 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 1swtA1 LYS 80 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.93 1swtA1 ASN 81 H 0.14 0.51 0.30 -0.55 8.53 8.94 1swtA1 ASN 81 HA -0.02 0.15 0.54 -0.75 4.76 4.67 1swtA1 ASN 81 HB2 -0.13 -0.07 0.35 -0.04 2.88 3.00 1swtA1 ASN 81 HB3 -0.52 0.11 0.16 -0.04 2.79 2.50 1swtA1 ASN 81 HD21 -0.29 0.34 0.12 -0.04 7.03 7.16 1swtA1 ASN 81 HD22 -0.80 0.34 0.01 -0.04 7.74 7.25 1swtA1 ASN 82 H -0.02 0.18 0.20 -0.55 8.53 8.35 1swtA1 ASN 82 HA -0.12 0.16 0.51 -0.75 4.76 4.54 1swtA1 ASN 82 HB2 -0.51 -0.01 0.13 -0.04 2.88 2.45 1swtA1 ASN 82 HB3 -0.43 0.04 0.13 -0.04 2.79 2.49 1swtA1 ASN 82 HD21 -0.07 0.01 0.03 -0.04 7.03 6.96 1swtA1 ASN 82 HD22 -0.15 0.01 0.05 -0.04 7.74 7.60 1swtA1 TYR 83 H 0.16 -0.05 -0.28 -0.55 8.29 7.57 1swtA1 TYR 83 HA -0.00 0.21 0.75 -0.75 4.56 4.76 1swtA1 TYR 83 HB2 -0.00 0.05 0.01 -0.04 3.06 3.07 1swtA1 TYR 83 HB3 0.01 0.02 0.03 -0.04 2.98 2.99 1swtA1 TYR 83 HD2 -0.05 -0.01 0.02 -0.04 7.15 7.08 1swtA1 TYR 83 HE2 -0.03 0.00 0.01 -0.04 6.85 6.79 1swtA1 ARG 84 H 0.14 0.05 0.03 -0.55 8.46 8.12 1swtA1 ARG 84 HA 0.06 0.12 0.42 -0.75 4.34 4.19 1swtA1 ARG 84 HB2 0.07 0.01 0.11 -0.04 1.90 2.04 1swtA1 ARG 84 HB3 0.12 0.16 -0.41 -0.04 1.80 1.63 1swtA1 ARG 84 HG2 0.26 -0.09 -0.14 -0.04 1.67 1.66 1swtA1 ARG 84 HG3 0.14 0.09 -0.26 -0.04 1.67 1.59 1swtA1 ARG 84 HD2 0.12 0.00 -0.22 -0.04 3.22 3.08 1swtA1 ARG 84 HD3 0.16 -0.16 -0.22 -0.04 3.22 2.96 1swtA1 ASN 85 H 0.01 0.26 0.16 -0.55 8.53 8.41 1swtA1 ASN 85 HA 0.08 0.28 1.14 -0.75 4.76 5.50 1swtA1 ASN 85 HB2 -0.02 0.05 -0.01 -0.04 2.88 2.86 1swtA1 ASN 85 HB3 -0.18 0.03 0.16 -0.04 2.79 2.76 1swtA1 ASN 85 HD21 0.11 -0.01 0.00 -0.04 7.03 7.09 1swtA1 ASN 85 HD22 0.02 0.04 0.01 -0.04 7.74 7.76 1swtA1 ALA 86 H 0.08 0.62 0.31 -0.55 8.40 8.86 1swtA1 ALA 86 HA -0.05 0.16 0.67 -0.75 4.34 4.36 1swtA1 ALA 86 HB3 0.00 0.03 0.13 -0.04 1.41 1.53 1swtA1 HIS 87 H -0.12 0.03 -0.15 -0.55 8.41 7.62 1swtA1 HIS 87 HA 0.06 -0.02 0.33 -0.75 4.63 4.24 1swtA1 HIS 87 HB2 0.02 0.22 0.07 -0.04 3.26 3.53 1swtA1 HIS 87 HB3 0.02 -0.05 0.24 -0.04 3.20 3.37 1swtA1 HIS 87 HD2 0.02 0.03 -0.07 -0.04 6.97 6.91 1swtA1 HIS 87 HE1 0.03 -0.01 -0.01 -0.04 7.75 7.71 1swtA1 SER 88 H 0.17 0.11 0.08 -0.55 8.46 8.27 1swtA1 SER 88 HA 0.10 0.21 0.77 -0.75 4.49 4.82 1swtA1 SER 88 HB2 0.07 0.07 0.03 -0.04 3.95 4.08 1swtA1 SER 88 HB3 0.06 0.21 -0.34 -0.04 3.93 3.81 1swtA1 ALA 89 H 0.11 0.60 0.38 -0.55 8.40 8.94 1swtA1 ALA 89 HA 0.05 0.10 0.84 -0.75 4.34 4.59 1swtA1 ALA 89 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1swtA1 THR 90 H -0.09 0.68 0.42 -0.55 8.28 8.74 1swtA1 THR 90 HA -0.15 0.40 1.18 -0.75 4.39 5.07 1swtA1 THR 90 HB -0.20 -0.04 0.05 -0.04 4.32 4.09 1swtA1 THR 90 HG23 -1.45 -0.01 -0.26 -0.04 1.22 -0.54 1swtA1 THR 91 H -0.25 0.53 0.41 -0.55 8.28 8.42 1swtA1 THR 91 HA -0.07 0.28 1.24 -0.75 4.39 5.08 1swtA1 THR 91 HB -0.07 0.04 0.08 -0.04 4.32 4.33 1swtA1 THR 91 HG23 -0.03 -0.01 -0.07 -0.04 1.22 1.07 1swtA1 TRP 92 H -0.16 0.64 0.39 -0.55 7.97 8.30 1swtA1 TRP 92 HA -0.22 0.25 1.05 -0.75 4.62 4.95 1swtA1 TRP 92 HB2 -2.16 -0.04 0.03 -0.04 3.23 1.03 1swtA1 TRP 92 HB3 -1.03 0.02 -0.15 -0.04 3.23 2.03 1swtA1 TRP 92 HD1 0.11 0.02 -0.26 -0.04 7.22 7.05 1swtA1 TRP 92 HE1 0.15 -0.02 -0.26 -0.04 10.20 10.03 1swtA1 TRP 92 HE3 -0.67 0.10 -0.27 -0.04 7.59 6.71 1swtA1 TRP 92 HZ2 -0.14 -0.02 -0.22 -0.04 7.44 7.02 1swtA1 TRP 92 HZ3 -0.31 0.01 -0.18 -0.04 7.13 6.60 1swtA1 TRP 92 HH2 -0.40 -0.00 -0.20 -0.04 7.19 6.54 1swtA1 SER 93 H 0.00 0.64 0.39 -0.55 8.46 8.95 1swtA1 SER 93 HA -0.01 0.22 1.09 -0.75 4.49 5.03 1swtA1 SER 93 HB2 -0.03 -0.05 -0.03 -0.04 3.95 3.80 1swtA1 SER 93 HB3 -0.00 -0.03 0.14 -0.04 3.93 4.00 1swtA1 GLY 94 H 0.06 0.54 0.36 -0.55 8.43 8.85 1swtA1 GLY 94 HA2 0.07 -0.00 0.50 -0.51 4.01 4.07 1swtA1 GLY 94 HA3 0.10 0.24 0.65 -0.51 4.01 4.49 1swtA1 GLN 95 H 0.11 0.51 0.33 -0.55 8.47 8.87 1swtA1 GLN 95 HA 0.13 0.22 0.79 -0.75 4.36 4.75 1swtA1 GLN 95 HB2 0.10 -0.02 -0.13 -0.04 2.15 2.06 1swtA1 GLN 95 HB3 0.09 0.02 -0.24 -0.04 2.02 1.84 1swtA1 GLN 95 HG2 0.07 -0.01 -0.01 -0.04 2.40 2.41 1swtA1 GLN 95 HG3 0.06 -0.00 -0.15 -0.04 2.39 2.26 1swtA1 GLN 95 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1swtA1 GLN 95 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65 1swtA1 TYR 96 H 0.22 0.61 0.34 -0.55 8.29 8.90 1swtA1 TYR 96 HA 0.03 0.28 1.00 -0.75 4.56 5.12 1swtA1 TYR 96 HB2 -0.04 0.00 -0.03 -0.04 3.06 2.96 1swtA1 TYR 96 HB3 0.03 0.01 0.15 -0.04 2.98 3.13 1swtA1 TYR 96 HD2 0.07 -0.00 -0.19 -0.04 7.15 6.99 1swtA1 TYR 96 HE2 0.23 0.05 -0.20 -0.04 6.85 6.90 1swtA1 VAL 97 H -0.34 0.66 0.31 -0.55 8.24 8.32 1swtA1 VAL 97 HA -0.22 0.07 0.75 -0.75 4.13 3.97 1swtA1 VAL 97 HB -0.09 0.00 0.22 -0.04 2.12 2.22 1swtA1 VAL 97 HG13 -0.06 0.04 -0.10 -0.04 0.97 0.80 1swtA1 VAL 97 HG23 -0.02 -0.01 -0.13 -0.04 0.95 0.75 1swtA1 GLY 98 H -0.30 0.13 0.05 -0.55 8.43 7.77 1swtA1 GLY 98 HA2 -0.23 0.14 0.61 -0.51 4.01 4.01 1swtA1 GLY 98 HA3 -0.07 0.03 0.30 -0.51 4.01 3.76 1swtA1 GLY 99 H 0.04 0.21 0.14 -0.55 8.43 8.27 1swtA1 GLY 99 HA2 0.02 0.05 0.27 -0.51 4.01 3.83 1swtA1 GLY 99 HA3 -0.00 0.16 0.78 -0.51 4.01 4.43 1swtA1 ALA 100 H 0.00 0.15 0.11 -0.55 8.40 8.12 1swtA1 ALA 100 HA -0.00 0.07 0.38 -0.75 4.34 4.04 1swtA1 ALA 100 HB3 0.00 0.01 0.10 -0.04 1.41 1.47 1swtA1 GLU 101 H -0.00 0.07 -0.34 -0.55 8.60 7.77 1swtA1 GLU 101 HA -0.01 0.25 0.97 -0.75 4.29 4.76 1swtA1 GLU 101 HB2 0.01 -0.09 -0.01 -0.04 2.09 1.95 1swtA1 GLU 101 HB3 0.01 0.02 0.13 -0.04 1.99 2.11 1swtA1 GLU 101 HG2 -0.00 0.10 0.01 -0.04 2.34 2.41 1swtA1 GLU 101 HG3 0.01 -0.05 -0.05 -0.04 2.34 2.21 1swtA1 ALA 102 H 0.01 0.22 -0.11 -0.55 8.40 7.97 1swtA1 ALA 102 HA -0.02 0.27 0.47 -0.75 4.34 4.31 1swtA1 ALA 102 HB3 0.15 -0.02 0.04 -0.04 1.41 1.54 1swtA1 ARG 103 H 0.01 0.57 0.40 -0.55 8.46 8.89 1swtA1 ARG 103 HA 0.39 0.27 1.03 -0.75 4.34 5.27 1swtA1 ARG 103 HB2 0.07 -0.06 0.02 -0.04 1.90 1.88 1swtA1 ARG 103 HB3 0.14 -0.04 -0.03 -0.04 1.80 1.82 1swtA1 ARG 103 HG2 0.10 -0.02 -0.09 -0.04 1.67 1.61 1swtA1 ARG 103 HG3 0.09 0.09 -0.65 -0.04 1.67 1.16 1swtA1 ARG 103 HD2 0.05 -0.09 -0.05 -0.04 3.22 3.09 1swtA1 ARG 103 HD3 0.05 -0.05 -0.06 -0.04 3.22 3.11 1swtA1 ILE 104 H 0.22 0.47 0.24 -0.55 8.25 8.62 1swtA1 ILE 104 HA 0.09 0.31 0.99 -0.75 4.18 4.83 1swtA1 ILE 104 HB -0.08 -0.06 0.04 -0.04 1.89 1.75 1swtA1 ILE 104 HG12 -0.09 -0.00 -0.19 -0.04 1.49 1.17 1swtA1 ILE 104 HG13 -0.55 -0.03 -0.44 -0.04 1.21 0.15 1swtA1 ILE 104 HG23 0.22 -0.00 -0.35 -0.04 0.93 0.75 1swtA1 ILE 104 HD13 -1.33 0.00 -0.23 -0.04 0.88 -0.72 1swtA1 ASN 105 H 0.13 0.50 0.25 -0.55 8.53 8.86 1swtA1 ASN 105 HA 0.19 0.13 0.94 -0.75 4.76 5.26 1swtA1 ASN 105 HB2 0.09 -0.03 0.17 -0.04 2.88 3.07 1swtA1 ASN 105 HB3 0.10 0.02 0.05 -0.04 2.79 2.92 1swtA1 ASN 105 HD21 0.05 0.03 -0.05 -0.04 7.03 7.02 1swtA1 ASN 105 HD22 0.05 -0.01 -0.01 -0.04 7.74 7.72 1swtA1 THR 106 H 0.24 0.48 0.29 -0.55 8.28 8.75 1swtA1 THR 106 HA 0.15 0.29 1.20 -0.75 4.39 5.27 1swtA1 THR 106 HB 0.24 0.02 -0.00 -0.04 4.32 4.53 1swtA1 THR 106 HG23 0.23 -0.02 -0.49 -0.04 1.22 0.91 1swtA1 GLN 107 H 0.10 0.64 0.45 -0.55 8.47 9.12 1swtA1 GLN 107 HA 0.00 0.12 0.98 -0.75 4.36 4.72 1swtA1 GLN 107 HB2 -0.03 -0.02 0.14 -0.04 2.15 2.20 1swtA1 GLN 107 HB3 -0.10 0.06 0.20 -0.04 2.02 2.14 1swtA1 GLN 107 HG2 0.03 0.04 -0.38 -0.04 2.40 2.06 1swtA1 GLN 107 HG3 0.01 0.03 -0.04 -0.04 2.39 2.35 1swtA1 GLN 107 HE21 -0.09 -0.01 -0.02 -0.04 6.97 6.80 1swtA1 GLN 107 HE22 -0.07 0.03 0.02 -0.04 7.69 7.62 1swtA1 TRP 108 H -0.48 0.71 0.37 -0.55 7.97 8.02 1swtA1 TRP 108 HA -0.32 0.25 1.12 -0.75 4.62 4.91 1swtA1 TRP 108 HB2 -0.87 0.06 -0.02 -0.04 3.23 2.36 1swtA1 TRP 108 HB3 -0.83 -0.04 -0.16 -0.04 3.23 2.16 1swtA1 TRP 108 HD1 0.09 -0.03 -0.46 -0.04 7.22 6.78 1swtA1 TRP 108 HE1 -0.02 0.16 -0.26 -0.04 10.20 10.04 1swtA1 TRP 108 HE3 -0.30 0.05 -0.56 -0.04 7.59 6.74 1swtA1 TRP 108 HZ2 -0.06 0.02 -0.08 -0.04 7.44 7.28 1swtA1 TRP 108 HZ3 -0.14 -0.00 -0.27 -0.04 7.13 6.68 1swtA1 TRP 108 HH2 -0.08 0.03 -0.17 -0.04 7.19 6.92 1swtA1 LEU 109 H -0.08 0.52 0.37 -0.55 8.37 8.63 1swtA1 LEU 109 HA 0.01 0.36 1.07 -0.75 4.35 5.04 1swtA1 LEU 109 HB2 -0.06 -0.07 0.18 -0.04 1.64 1.65 1swtA1 LEU 109 HB3 -0.03 0.03 -0.02 -0.04 1.64 1.58 1swtA1 LEU 109 HG -0.08 -0.06 -0.22 -0.04 1.64 1.24 1swtA1 LEU 109 HD13 -0.04 -0.01 -0.05 -0.04 0.93 0.79 1swtA1 LEU 109 HD23 -0.09 0.04 0.01 -0.04 0.89 0.81 1swtA1 LEU 110 H 0.15 0.60 0.27 -0.55 8.37 8.85 1swtA1 LEU 110 HA -0.01 0.29 1.22 -0.75 4.35 5.10 1swtA1 LEU 110 HB2 -0.07 -0.04 -0.06 -0.04 1.64 1.44 1swtA1 LEU 110 HB3 0.20 -0.05 0.11 -0.04 1.64 1.87 1swtA1 LEU 110 HG 0.00 -0.03 -0.14 -0.04 1.64 1.43 1swtA1 LEU 110 HD13 0.01 0.02 -0.22 -0.04 0.93 0.70 1swtA1 LEU 110 HD23 -0.19 -0.02 -0.12 -0.04 0.89 0.53 1swtA1 THR 111 H 0.01 0.57 0.38 -0.55 8.28 8.69 1swtA1 THR 111 HA -0.00 0.35 1.09 -0.75 4.39 5.08 1swtA1 THR 111 HB 0.01 -0.06 0.14 -0.04 4.32 4.37 1swtA1 THR 111 HG23 -0.00 0.00 -0.16 -0.04 1.22 1.02 1swtA1 SER 112 H -0.02 0.70 0.41 -0.55 8.46 9.00 1swtA1 SER 112 HA 0.03 0.14 1.21 -0.75 4.49 5.11 1swtA1 SER 112 HB2 -0.03 -0.01 0.10 -0.04 3.95 3.97 1swtA1 SER 112 HB3 0.00 0.12 0.10 -0.04 3.93 4.11 1swtA1 GLY 113 H 0.04 0.46 0.28 -0.55 8.43 8.66 1swtA1 GLY 113 HA2 -0.01 0.02 0.62 -0.51 4.01 4.13 1swtA1 GLY 113 HA3 -0.00 -0.01 0.37 -0.51 4.01 3.86 1swtA1 THR 114 H -0.03 0.22 0.25 -0.55 8.28 8.17 1swtA1 THR 114 HA -0.04 0.08 0.65 -0.75 4.39 4.32 1swtA1 THR 114 HB -0.08 -0.11 -0.02 -0.04 4.32 4.07 1swtA1 THR 114 HG23 -0.08 0.12 -0.19 -0.04 1.22 1.02 1swtA1 THR 115 H -0.03 0.11 0.11 -0.55 8.28 7.92 1swtA1 THR 115 HA -0.01 0.20 0.71 -0.75 4.39 4.53 1swtA1 THR 115 HB -0.00 -0.02 0.19 -0.04 4.32 4.44 1swtA1 THR 115 HG23 -0.02 0.04 0.06 -0.04 1.22 1.26 1swtA1 GLU 116 H 0.00 0.18 0.16 -0.55 8.60 8.40 1swtA1 GLU 116 HA 0.02 0.12 0.38 -0.75 4.29 4.06 1swtA1 GLU 116 HB2 0.02 -0.04 0.13 -0.04 2.09 2.16 1swtA1 GLU 116 HB3 0.02 0.06 0.06 -0.04 1.99 2.09 1swtA1 GLU 116 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 1swtA1 GLU 116 HG3 0.01 0.05 0.08 -0.04 2.34 2.44 1swtA1 ALA 117 H 0.03 0.03 -0.23 -0.55 8.40 7.68 1swtA1 ALA 117 HA 0.09 0.13 0.38 -0.75 4.34 4.18 1swtA1 ALA 117 HB3 0.06 0.01 0.04 -0.04 1.41 1.48 1swtA1 ASN 118 H 0.01 0.16 -0.33 -0.55 8.53 7.82 1swtA1 ASN 118 HA -0.08 0.16 0.63 -0.75 4.76 4.71 1swtA1 ASN 118 HB2 -0.08 -0.03 0.04 -0.04 2.88 2.77 1swtA1 ASN 118 HB3 -0.19 0.06 0.11 -0.04 2.79 2.72 1swtA1 ASN 118 HD21 -0.01 0.04 0.00 -0.04 7.03 7.02 1swtA1 ASN 118 HD22 -0.03 -0.10 0.06 -0.04 7.74 7.62 1swtA1 ALA 119 H 0.03 0.35 -0.40 -0.55 8.40 7.83 1swtA1 ALA 119 HA -0.06 0.07 0.32 -0.75 4.34 3.91 1swtA1 ALA 119 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 1swtA1 TRP 120 H 0.21 0.16 -0.33 -0.55 7.97 7.46 1swtA1 TRP 120 HA -0.01 0.06 0.38 -0.75 4.62 4.29 1swtA1 TRP 120 HB2 -0.01 0.00 0.10 -0.04 3.23 3.29 1swtA1 TRP 120 HB3 -0.01 0.00 0.09 -0.04 3.23 3.27 1swtA1 TRP 120 HD1 -0.00 0.16 0.09 -0.04 7.22 7.43 1swtA1 TRP 120 HE1 -0.00 -0.01 0.01 -0.04 10.20 10.16 1swtA1 TRP 120 HE3 -0.01 -0.00 -0.15 -0.04 7.59 7.39 1swtA1 TRP 120 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 1swtA1 TRP 120 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 1swtA1 TRP 120 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 1swtA1 LYS 121 H -0.71 0.42 -0.46 -0.55 8.42 7.12 1swtA1 LYS 121 HA -0.30 0.23 0.99 -0.75 4.32 4.49 1swtA1 LYS 121 HB2 -0.62 -0.02 0.21 -0.04 1.87 1.41 1swtA1 LYS 121 HB3 -1.52 0.01 0.00 -0.04 1.79 0.25 1swtA1 LYS 121 HG2 -2.99 -0.05 -0.04 -0.04 1.46 -1.66 1swtA1 LYS 121 HG3 -1.11 0.21 0.06 -0.04 1.46 0.58 1swtA1 LYS 121 HD2 -0.43 0.01 0.03 -0.04 1.69 1.26 1swtA1 LYS 121 HD3 -0.51 -0.00 0.05 -0.04 1.68 1.17 1swtA1 LYS 121 HE2 -0.18 -0.01 0.01 -0.04 2.99 2.77 1swtA1 LYS 121 HE3 -0.42 -0.01 0.00 -0.04 2.99 2.53 1swtA1 SER 122 H -0.13 0.41 -0.14 -0.55 8.46 8.06 1swtA1 SER 122 HA -0.12 0.15 0.80 -0.75 4.49 4.57 1swtA1 SER 122 HB2 -0.05 0.10 0.25 -0.04 3.95 4.21 1swtA1 SER 122 HB3 -0.09 -0.05 0.10 -0.04 3.93 3.85 1swtA1 THR 123 H -0.06 0.17 -0.11 -0.55 8.28 7.73 1swtA1 THR 123 HA -0.01 0.43 1.26 -0.75 4.39 5.31 1swtA1 THR 123 HB -0.02 -0.02 0.08 -0.04 4.32 4.32 1swtA1 THR 123 HG23 -0.02 0.00 -0.22 -0.04 1.22 0.95 1swtA1 LEU 124 H 0.03 0.49 0.34 -0.55 8.37 8.69 1swtA1 LEU 124 HA -0.03 0.16 0.89 -0.75 4.35 4.62 1swtA1 LEU 124 HB2 0.23 -0.07 0.08 -0.04 1.64 1.84 1swtA1 LEU 124 HB3 0.09 0.03 0.04 -0.04 1.64 1.76 1swtA1 LEU 124 HG 0.01 0.00 -0.08 -0.04 1.64 1.53 1swtA1 LEU 124 HD13 0.06 -0.01 -0.04 -0.04 0.93 0.90 1swtA1 LEU 124 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1swtA1 VAL 125 H -0.18 0.22 0.26 -0.55 8.24 7.99 1swtA1 VAL 125 HA -0.44 0.37 1.11 -0.75 4.13 4.41 1swtA1 VAL 125 HB -0.16 0.01 -0.02 -0.04 2.12 1.90 1swtA1 VAL 125 HG13 -0.16 -0.01 0.04 -0.04 0.97 0.80 1swtA1 VAL 125 HG23 -0.27 0.02 0.09 -0.04 0.95 0.76 1swtA1 GLY 126 H -1.33 0.52 0.39 -0.55 8.43 7.47 1swtA1 GLY 126 HA2 -0.61 0.12 0.60 -0.51 4.01 3.60 1swtA1 GLY 126 HA3 -1.88 0.03 0.33 -0.51 4.01 1.98 1swtA1 HIS 127 H -0.42 0.26 0.25 -0.55 8.41 7.95 1swtA1 HIS 127 HA -0.11 0.11 0.96 -0.75 4.63 4.84 1swtA1 HIS 127 HB2 0.01 0.14 0.23 -0.04 3.26 3.61 1swtA1 HIS 127 HB3 -0.12 0.01 0.02 -0.04 3.20 3.07 1swtA1 HIS 127 HD2 -0.14 -0.03 -0.01 -0.04 6.97 6.74 1swtA1 HIS 127 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1swtA1 ALA 128 H 0.30 0.64 0.24 -0.55 8.40 9.04 1swtA1 ALA 128 HA 0.09 0.02 0.45 -0.75 4.34 4.14 1swtA1 ALA 128 HB3 0.20 0.04 -0.12 -0.04 1.41 1.49 1swtA1 THR 129 H 0.03 0.14 0.19 -0.55 8.28 8.09 1swtA1 THR 129 HA 0.17 0.31 1.00 -0.75 4.39 5.12 1swtA1 THR 129 HB 0.07 -0.07 0.17 -0.04 4.32 4.46 1swtA1 THR 129 HG23 0.11 0.01 -0.16 -0.04 1.22 1.14 1swtA1 PHE 130 H 0.36 0.59 0.34 -0.55 8.34 9.07 1swtA1 PHE 130 HA 0.14 0.37 1.08 -0.75 4.62 5.46 1swtA1 PHE 130 HB2 0.07 -0.05 0.00 -0.04 3.15 3.12 1swtA1 PHE 130 HB3 0.20 0.00 -0.09 -0.04 3.06 3.14 1swtA1 PHE 130 HD2 0.23 0.06 -0.36 -0.04 7.28 7.16 1swtA1 PHE 130 HE2 0.32 -0.01 -0.29 -0.04 7.38 7.35 1swtA1 PHE 130 HZ 0.39 -0.03 -0.26 -0.04 7.32 7.38 1swtA1 THR 131 H 0.04 0.60 0.41 -0.55 8.28 8.78 1swtA1 THR 131 HA 0.19 0.25 1.00 -0.75 4.39 5.08 1swtA1 THR 131 HB -0.35 -0.02 0.09 -0.04 4.32 4.00 1swtA1 THR 131 HG23 -0.16 0.04 -0.02 -0.04 1.22 1.04 1swtA1 LYS 132 H -0.26 0.26 0.22 -0.55 8.42 8.08 1swtA1 LYS 132 HA -0.95 0.25 0.92 -0.75 4.32 3.79 1swtA1 LYS 132 HB2 -2.03 -0.01 -0.01 -0.04 1.87 -0.22 1swtA1 LYS 132 HB3 -0.59 -0.02 0.08 -0.04 1.79 1.21 1swtA1 LYS 132 HG2 -0.61 -0.05 0.01 -0.04 1.46 0.77 1swtA1 LYS 132 HG3 -1.45 0.06 0.06 -0.04 1.46 0.10 1swtA1 LYS 132 HD2 -0.58 0.01 -0.05 -0.04 1.69 1.03 1swtA1 LYS 132 HD3 -0.35 -0.07 -0.02 -0.04 1.68 1.20 1swtA1 LYS 132 HE2 -0.34 -0.15 0.06 -0.04 2.99 2.51 1swtA1 LYS 132 HE3 -0.51 0.02 -0.17 -0.04 2.99 2.28 1swtA1 VAL 133 H -0.50 0.63 0.27 -0.55 8.24 8.09 1swtA1 VAL 133 HA -0.21 0.01 0.23 -0.75 4.13 3.41 1swtA1 VAL 133 HB -0.21 -0.00 -0.13 -0.04 2.12 1.74 1swtA1 VAL 133 HG13 -0.08 0.13 0.12 -0.04 0.97 1.09 1swtA1 VAL 133 HG23 -0.09 -0.01 0.05 -0.04 0.95 0.86