============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TRP 6 1.040 0.088 11.651 1.049 -99.200 -91.000 TRP6 6 1.020 -0.856 9.613 1.792 -99.200 -91.000 TYR 7 0.840 -4.472 17.848 3.738 -99.200 -91.000 PHE 14 1.000 4.757 13.723 2.067 -99.200 -91.000 TYR 28 0.840 6.083 18.592 5.980 -99.200 -91.000 TYR 39 0.840 9.973 25.988 4.789 -99.200 -91.000 TYR 45 0.840 8.548 5.315 -4.588 -99.200 -91.000 TRP 60 1.040 9.314 13.858 3.684 -99.200 -91.000 TRP6 60 1.020 7.789 12.178 4.320 -99.200 -91.000 PHE 64 1.000 11.008 22.344 8.158 -99.200 -91.000 TYR 68 0.840 7.435 33.659 1.477 -99.200 -91.000 HIS 72 0.900 20.059 29.555 10.293 -99.200 -91.000 TRP 77 1.040 8.408 13.888 8.559 -99.200 -91.000 TRP6 77 1.020 9.221 15.959 7.797 -99.200 -91.000 TYR 81 0.840 0.756 3.736 0.238 -99.200 -91.000 TRP 93 1.040 8.670 13.969 13.369 -99.200 -91.000 TRP6 93 1.020 9.585 15.438 14.963 -99.200 -91.000 TRP 105 1.040 23.966 19.208 25.587 -99.200 -91.000 TRP6 105 1.020 21.899 18.992 26.700 -99.200 -91.000 HIS 112 0.900 4.484 9.748 17.733 -99.200 -91.000 PHE 115 1.000 2.931 13.160 7.048 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swkD1 GLY 16 HA2 -0.21 -0.04 0.13 -0.51 4.01 3.38 1swkD1 GLY 16 HA3 -0.09 -0.07 0.14 -0.51 4.01 3.48 1swkD1 ILE 17 H -0.33 0.05 0.05 -0.55 8.25 7.47 1swkD1 ILE 17 HA 0.09 0.13 0.41 -0.75 4.18 4.06 1swkD1 ILE 17 HB -0.42 -0.04 0.03 -0.04 1.89 1.41 1swkD1 ILE 17 HG12 -0.36 -0.01 -0.11 -0.04 1.49 0.97 1swkD1 ILE 17 HG13 -0.85 -0.01 -0.09 -0.04 1.21 0.22 1swkD1 ILE 17 HG23 -0.32 -0.01 -0.33 -0.04 0.93 0.24 1swkD1 ILE 17 HD13 -0.45 0.00 -0.10 -0.04 0.88 0.30 1swkD1 THR 18 H -0.13 -0.01 -0.03 -0.55 8.28 7.56 1swkD1 THR 18 HA -0.12 0.16 0.48 -0.75 4.39 4.16 1swkD1 THR 18 HB -0.09 0.02 0.11 -0.04 4.32 4.32 1swkD1 THR 18 HG23 -0.10 0.02 0.01 -0.04 1.22 1.11 1swkD1 GLY 19 H -0.14 0.65 0.44 -0.55 8.43 8.84 1swkD1 GLY 19 HA2 -0.19 -0.06 0.30 -0.51 4.01 3.56 1swkD1 GLY 19 HA3 -0.30 0.24 0.79 -0.51 4.01 4.23 1swkD1 THR 20 H -0.38 0.20 0.16 -0.55 8.28 7.71 1swkD1 THR 20 HA -0.27 0.18 1.07 -0.75 4.39 4.62 1swkD1 THR 20 HB -0.20 0.03 0.16 -0.04 4.32 4.27 1swkD1 THR 20 HG23 -0.41 -0.01 -0.15 -0.04 1.22 0.62 1swkD1 TRP 21 H -0.09 0.74 0.35 -0.55 7.97 8.41 1swkD1 TRP 21 HA -0.06 0.28 0.99 -0.75 4.62 5.07 1swkD1 TRP 21 HB2 0.03 -0.06 -0.01 -0.04 3.23 3.15 1swkD1 TRP 21 HB3 0.26 -0.06 -0.13 -0.04 3.23 3.26 1swkD1 TRP 21 HD1 -0.67 0.13 -0.23 -0.04 7.22 6.40 1swkD1 TRP 21 HE1 -0.30 0.54 -0.21 -0.04 10.20 10.18 1swkD1 TRP 21 HE3 0.22 -0.08 -0.69 -0.04 7.59 7.00 1swkD1 TRP 21 HZ2 0.07 0.23 -0.08 -0.04 7.44 7.62 1swkD1 TRP 21 HZ3 0.15 0.07 -0.46 -0.04 7.13 6.85 1swkD1 TRP 21 HH2 0.29 -0.04 -0.24 -0.04 7.19 7.15 1swkD1 TYR 22 H 0.48 0.73 0.42 -0.55 8.29 9.36 1swkD1 TYR 22 HA 0.21 0.38 1.11 -0.75 4.56 5.51 1swkD1 TYR 22 HB2 0.11 -0.05 0.10 -0.04 3.06 3.18 1swkD1 TYR 22 HB3 0.08 0.03 0.04 -0.04 2.98 3.09 1swkD1 TYR 22 HD2 0.04 0.05 -0.08 -0.04 7.15 7.12 1swkD1 TYR 22 HE2 -0.03 0.06 -0.09 -0.04 6.85 6.75 1swkD1 ASN 23 H 0.15 0.32 0.20 -0.55 8.53 8.65 1swkD1 ASN 23 HA -0.15 0.54 1.27 -0.75 4.76 5.67 1swkD1 ASN 23 HB2 -0.42 -0.10 0.19 -0.04 2.88 2.51 1swkD1 ASN 23 HB3 -1.22 0.05 -0.11 -0.04 2.79 1.47 1swkD1 ASN 23 HD21 0.20 0.00 -0.06 -0.04 7.03 7.13 1swkD1 ASN 23 HD22 0.03 0.07 -0.10 -0.04 7.74 7.70 1swkD1 GLN 24 H -0.06 0.18 0.29 -0.55 8.47 8.33 1swkD1 GLN 24 HA 0.04 0.15 0.43 -0.75 4.36 4.22 1swkD1 GLN 24 HB2 0.04 0.06 0.17 -0.04 2.15 2.37 1swkD1 GLN 24 HB3 0.03 0.02 0.23 -0.04 2.02 2.26 1swkD1 GLN 24 HG2 0.04 0.04 -0.16 -0.04 2.40 2.28 1swkD1 GLN 24 HG3 0.04 0.06 0.06 -0.04 2.39 2.51 1swkD1 GLN 24 HE21 0.13 -0.00 0.19 -0.04 6.97 7.25 1swkD1 GLN 24 HE22 0.06 0.05 0.06 -0.04 7.69 7.82 1swkD1 LEU 25 H 0.03 -0.05 -0.31 -0.55 8.37 7.49 1swkD1 LEU 25 HA 0.04 0.21 0.63 -0.75 4.35 4.48 1swkD1 LEU 25 HB2 0.07 -0.16 -0.03 -0.04 1.64 1.48 1swkD1 LEU 25 HB3 0.05 0.03 0.01 -0.04 1.64 1.69 1swkD1 LEU 25 HG 0.07 -0.08 -0.02 -0.04 1.64 1.57 1swkD1 LEU 25 HD13 0.09 -0.00 -0.06 -0.04 0.93 0.92 1swkD1 LEU 25 HD23 0.05 0.04 -0.04 -0.04 0.89 0.89 1swkD1 GLY 26 H 0.07 0.47 -0.23 -0.55 8.43 8.18 1swkD1 GLY 26 HA2 0.09 0.09 0.28 -0.51 4.01 3.96 1swkD1 GLY 26 HA3 0.06 0.17 0.68 -0.51 4.01 4.40 1swkD1 SER 27 H 0.08 -0.13 -0.11 -0.55 8.46 7.77 1swkD1 SER 27 HA 0.04 0.22 0.70 -0.75 4.49 4.69 1swkD1 SER 27 HB2 0.03 -0.04 -0.09 -0.04 3.95 3.81 1swkD1 SER 27 HB3 -0.03 0.25 0.24 -0.04 3.93 4.34 1swkD1 THR 28 H -0.15 0.63 0.35 -0.55 8.28 8.56 1swkD1 THR 28 HA -0.10 0.36 1.08 -0.75 4.39 4.98 1swkD1 THR 28 HB -0.05 -0.09 0.13 -0.04 4.32 4.26 1swkD1 THR 28 HG23 -0.24 0.00 -0.17 -0.04 1.22 0.78 1swkD1 PHE 29 H -0.03 0.86 0.27 -0.55 8.34 8.89 1swkD1 PHE 29 HA -0.31 0.18 0.86 -0.75 4.62 4.60 1swkD1 PHE 29 HB2 -0.28 -0.06 -0.17 -0.04 3.15 2.61 1swkD1 PHE 29 HB3 -0.19 0.01 -0.01 -0.04 3.06 2.83 1swkD1 PHE 29 HD2 -0.83 0.03 -0.21 -0.04 7.28 6.23 1swkD1 PHE 29 HE2 -1.33 -0.01 -0.30 -0.04 7.38 5.71 1swkD1 PHE 29 HZ -1.42 -0.01 -0.30 -0.04 7.32 5.55 1swkD1 ILE 30 H -0.12 0.64 0.26 -0.55 8.25 8.48 1swkD1 ILE 30 HA -0.29 0.33 1.25 -0.75 4.18 4.72 1swkD1 ILE 30 HB -0.12 -0.13 0.23 -0.04 1.89 1.82 1swkD1 ILE 30 HG12 -0.16 0.03 -0.06 -0.04 1.49 1.26 1swkD1 ILE 30 HG13 -0.15 -0.06 -0.24 -0.04 1.21 0.72 1swkD1 ILE 30 HG23 -0.14 0.00 -0.11 -0.04 0.93 0.64 1swkD1 ILE 30 HD13 -0.07 -0.01 -0.07 -0.04 0.88 0.69 1swkD1 VAL 31 H -0.38 0.72 0.34 -0.55 8.24 8.36 1swkD1 VAL 31 HA -0.31 0.29 1.25 -0.75 4.13 4.60 1swkD1 VAL 31 HB -0.40 -0.05 -0.55 -0.04 2.12 1.07 1swkD1 VAL 31 HG13 -0.39 -0.01 -0.28 -0.04 0.97 0.25 1swkD1 VAL 31 HG23 -1.32 0.02 -0.21 -0.04 0.95 -0.60 1swkD1 THR 32 H -0.16 0.80 0.39 -0.55 8.28 8.76 1swkD1 THR 32 HA -0.13 0.10 0.98 -0.75 4.39 4.59 1swkD1 THR 32 HB -0.07 -0.01 0.11 -0.04 4.32 4.30 1swkD1 THR 32 HG23 -0.05 -0.01 -0.20 -0.04 1.22 0.92 1swkD1 ALA 33 H -0.14 0.14 0.11 -0.55 8.40 7.96 1swkD1 ALA 33 HA -0.11 0.29 0.90 -0.75 4.34 4.66 1swkD1 ALA 33 HB3 -0.45 0.00 0.02 -0.04 1.41 0.93 1swkD1 GLY 34 H 0.12 0.79 0.25 -0.55 8.43 9.04 1swkD1 GLY 34 HA2 0.04 0.11 0.52 -0.51 4.01 4.17 1swkD1 GLY 34 HA3 0.06 -0.05 0.35 -0.51 4.01 3.86 1swkD1 ALA 35 H 0.04 0.17 0.20 -0.55 8.40 8.25 1swkD1 ALA 35 HA 0.08 0.19 0.43 -0.75 4.34 4.28 1swkD1 ALA 35 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1swkD1 ASP 36 H 0.03 -0.04 -0.28 -0.55 8.40 7.56 1swkD1 ASP 36 HA -0.03 0.20 0.60 -0.75 4.63 4.65 1swkD1 ASP 36 HB2 -0.01 0.07 0.14 -0.04 2.71 2.87 1swkD1 ASP 36 HB3 0.00 0.01 0.08 -0.04 2.70 2.75 1swkD1 GLY 37 H -0.04 0.43 -0.42 -0.55 8.43 7.85 1swkD1 GLY 37 HA2 -0.86 0.06 0.29 -0.51 4.01 2.99 1swkD1 GLY 37 HA3 -0.25 0.17 0.79 -0.51 4.01 4.21 1swkD1 ALA 38 H 0.07 -0.11 -0.20 -0.55 8.40 7.62 1swkD1 ALA 38 HA 0.09 0.32 0.89 -0.75 4.34 4.89 1swkD1 ALA 38 HB3 0.05 -0.01 0.04 -0.04 1.41 1.45 1swkD1 LEU 39 H 0.11 0.60 0.29 -0.55 8.37 8.83 1swkD1 LEU 39 HA 0.00 0.28 0.90 -0.75 4.35 4.78 1swkD1 LEU 39 HB2 0.15 -0.02 -0.36 -0.04 1.64 1.38 1swkD1 LEU 39 HB3 0.06 -0.05 -0.17 -0.04 1.64 1.44 1swkD1 LEU 39 HG -0.10 0.01 -0.25 -0.04 1.64 1.26 1swkD1 LEU 39 HD13 -0.12 0.02 -0.27 -0.04 0.93 0.52 1swkD1 LEU 39 HD23 0.19 0.01 -0.30 -0.04 0.89 0.75 1swkD1 THR 40 H -0.06 0.55 0.31 -0.55 8.28 8.53 1swkD1 THR 40 HA -0.00 0.27 0.83 -0.75 4.39 4.74 1swkD1 THR 40 HB -0.01 0.03 0.18 -0.04 4.32 4.48 1swkD1 THR 40 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 1swkD1 GLY 41 H -0.02 0.45 0.34 -0.55 8.43 8.66 1swkD1 GLY 41 HA2 -0.07 -0.03 0.36 -0.51 4.01 3.76 1swkD1 GLY 41 HA3 -0.13 0.42 0.91 -0.51 4.01 4.71 1swkD1 THR 42 H -0.07 0.53 0.41 -0.55 8.28 8.60 1swkD1 THR 42 HA 0.06 0.33 1.20 -0.75 4.39 5.23 1swkD1 THR 42 HB 0.05 -0.05 0.05 -0.04 4.32 4.33 1swkD1 THR 42 HG23 -0.00 -0.01 -0.21 -0.04 1.22 0.95 1swkD1 TYR 43 H 0.21 0.54 0.36 -0.55 8.29 8.85 1swkD1 TYR 43 HA 0.07 0.28 1.04 -0.75 4.56 5.19 1swkD1 TYR 43 HB2 0.02 0.00 -0.21 -0.04 3.06 2.83 1swkD1 TYR 43 HB3 0.12 -0.03 -0.06 -0.04 2.98 2.97 1swkD1 TYR 43 HD2 0.02 -0.02 -0.29 -0.04 7.15 6.82 1swkD1 TYR 43 HE2 -0.10 -0.04 -0.24 -0.04 6.85 6.43 1swkD1 GLU 44 H -0.28 0.72 0.27 -0.55 8.60 8.76 1swkD1 GLU 44 HA 0.28 0.26 0.85 -0.75 4.29 4.93 1swkD1 GLU 44 HB2 0.06 -0.05 -0.12 -0.04 2.09 1.94 1swkD1 GLU 44 HB3 -0.01 -0.03 0.13 -0.04 1.99 2.05 1swkD1 GLU 44 HG2 0.06 -0.02 -0.33 -0.04 2.34 2.00 1swkD1 GLU 44 HG3 0.11 0.18 -0.12 -0.04 2.34 2.47 1swkD1 SER 45 H 0.35 0.25 -0.01 -0.55 8.46 8.51 1swkD1 SER 45 HA 0.18 -0.02 0.73 -0.75 4.49 4.62 1swkD1 SER 45 HB2 0.41 -0.04 -0.07 -0.04 3.95 4.21 1swkD1 SER 45 HB3 0.12 0.13 -0.06 -0.04 3.93 4.08 1swkD1 ALA 46 H 0.08 0.04 0.07 -0.55 8.40 8.04 1swkD1 ALA 46 HA 0.05 0.12 0.42 -0.75 4.34 4.17 1swkD1 ALA 46 HB3 0.05 0.01 -0.16 -0.04 1.41 1.27 1swkD1 VAL 47 H 0.04 -0.04 -0.14 -0.55 8.24 7.55 1swkD1 VAL 47 HA -0.00 0.28 0.87 -0.75 4.13 4.52 1swkD1 VAL 47 HB -0.02 -0.04 0.06 -0.04 2.12 2.08 1swkD1 VAL 47 HG13 0.02 0.01 -0.18 -0.04 0.97 0.78 1swkD1 VAL 47 HG23 -0.02 -0.03 -0.18 -0.04 0.95 0.68 1swkD1 GLY 48 H -0.04 0.13 0.11 -0.55 8.43 8.08 1swkD1 GLY 48 HA2 -0.08 0.04 0.30 -0.51 4.01 3.76 1swkD1 GLY 48 HA3 -0.16 0.06 0.42 -0.51 4.01 3.82 1swkD1 ASN 49 H -0.15 0.13 0.05 -0.55 8.53 8.02 1swkD1 ASN 49 HA -0.02 0.17 0.46 -0.75 4.76 4.61 1swkD1 ASN 49 HB2 -0.05 -0.01 0.06 -0.04 2.88 2.84 1swkD1 ASN 49 HB3 -0.08 -0.01 0.21 -0.04 2.79 2.87 1swkD1 ASN 49 HD21 -0.01 0.04 -0.05 -0.04 7.03 6.97 1swkD1 ASN 49 HD22 -0.03 0.02 0.09 -0.04 7.74 7.78 1swkD1 ALA 50 H 0.01 0.61 0.04 -0.55 8.40 8.52 1swkD1 ALA 50 HA 0.24 0.04 0.60 -0.75 4.34 4.47 1swkD1 ALA 50 HB3 0.06 0.03 -0.28 -0.04 1.41 1.17 1swkD1 GLU 51 H 0.32 0.24 0.09 -0.55 8.60 8.70 1swkD1 GLU 51 HA 0.08 0.14 0.50 -0.75 4.29 4.25 1swkD1 GLU 51 HB2 -0.07 -0.03 0.04 -0.04 2.09 1.99 1swkD1 GLU 51 HB3 0.02 0.11 -0.04 -0.04 1.99 2.04 1swkD1 GLU 51 HG2 0.11 -0.06 -0.14 -0.04 2.34 2.20 1swkD1 GLU 51 HG3 -0.02 -0.06 -0.15 -0.04 2.34 2.08 1swkD1 SER 52 H -0.01 0.13 0.11 -0.55 8.46 8.15 1swkD1 SER 52 HA -0.04 0.03 0.30 -0.75 4.49 4.03 1swkD1 SER 52 HB2 -0.38 -0.04 -0.27 -0.04 3.95 3.23 1swkD1 SER 52 HB3 0.00 0.10 0.30 -0.04 3.93 4.30 1swkD1 ARG 53 H -0.03 0.10 0.23 -0.55 8.46 8.20 1swkD1 ARG 53 HA 0.12 0.30 0.81 -0.75 4.34 4.82 1swkD1 ARG 53 HB2 0.00 -0.05 0.08 -0.04 1.90 1.89 1swkD1 ARG 53 HB3 0.01 0.02 -0.16 -0.04 1.80 1.64 1swkD1 ARG 53 HG2 0.03 -0.04 -0.18 -0.04 1.67 1.44 1swkD1 ARG 53 HG3 0.06 0.05 -0.26 -0.04 1.67 1.48 1swkD1 ARG 53 HD2 -0.00 0.03 -0.12 -0.04 3.22 3.08 1swkD1 ARG 53 HD3 0.01 -0.03 -0.10 -0.04 3.22 3.05 1swkD1 TYR 54 H 0.24 0.50 0.38 -0.55 8.29 8.85 1swkD1 TYR 54 HA 0.04 0.09 0.82 -0.75 4.56 4.75 1swkD1 TYR 54 HB2 0.05 0.01 0.09 -0.04 3.06 3.17 1swkD1 TYR 54 HB3 -0.11 0.13 0.00 -0.04 2.98 2.96 1swkD1 TYR 54 HD2 0.13 0.16 -0.05 -0.04 7.15 7.35 1swkD1 TYR 54 HE2 0.19 -0.03 -0.36 -0.04 6.85 6.60 1swkD1 VAL 55 H 0.09 0.16 0.28 -0.55 8.24 8.22 1swkD1 VAL 55 HA 0.05 0.15 0.75 -0.75 4.13 4.33 1swkD1 VAL 55 HB 0.05 -0.02 0.24 -0.04 2.12 2.35 1swkD1 VAL 55 HG13 0.03 -0.00 -0.09 -0.04 0.97 0.87 1swkD1 VAL 55 HG23 0.02 -0.01 0.13 -0.04 0.95 1.05 1swkD1 LEU 56 H 0.04 0.70 0.45 -0.55 8.37 9.02 1swkD1 LEU 56 HA 0.10 0.34 1.18 -0.75 4.35 5.22 1swkD1 LEU 56 HB2 0.19 0.02 -0.08 -0.04 1.64 1.72 1swkD1 LEU 56 HB3 0.10 -0.04 -0.26 -0.04 1.64 1.40 1swkD1 LEU 56 HG -0.01 -0.09 -0.30 -0.04 1.64 1.20 1swkD1 LEU 56 HD13 -0.15 -0.01 -0.55 -0.04 0.93 0.18 1swkD1 LEU 56 HD23 -0.04 -0.02 -0.46 -0.04 0.89 0.32 1swkD1 THR 57 H 0.16 0.52 0.37 -0.55 8.28 8.78 1swkD1 THR 57 HA 0.08 0.26 0.72 -0.75 4.39 4.69 1swkD1 THR 57 HB 0.06 0.00 -0.07 -0.04 4.32 4.27 1swkD1 THR 57 HG23 0.07 -0.01 0.00 -0.04 1.22 1.25 1swkD1 GLY 58 H 0.11 0.57 0.44 -0.55 8.43 9.00 1swkD1 GLY 58 HA2 0.19 0.03 0.67 -0.51 4.01 4.39 1swkD1 GLY 58 HA3 0.29 0.12 0.61 -0.51 4.01 4.51 1swkD1 ARG 59 H 0.19 0.56 0.45 -0.55 8.46 9.11 1swkD1 ARG 59 HA 0.15 0.33 1.04 -0.75 4.34 5.11 1swkD1 ARG 59 HB2 0.08 -0.09 0.00 -0.04 1.90 1.85 1swkD1 ARG 59 HB3 0.03 0.10 0.18 -0.04 1.80 2.06 1swkD1 ARG 59 HG2 0.08 -0.14 -0.41 -0.04 1.67 1.16 1swkD1 ARG 59 HG3 0.04 -0.04 -0.06 -0.04 1.67 1.58 1swkD1 ARG 59 HD2 0.06 0.12 0.12 -0.04 3.22 3.48 1swkD1 ARG 59 HD3 0.04 -0.07 -0.04 -0.04 3.22 3.11 1swkD1 TYR 60 H 0.00 0.57 0.33 -0.55 8.29 8.64 1swkD1 TYR 60 HA 0.06 0.18 0.91 -0.75 4.56 4.96 1swkD1 TYR 60 HB2 0.04 0.07 0.03 -0.04 3.06 3.16 1swkD1 TYR 60 HB3 0.05 -0.04 -0.27 -0.04 2.98 2.67 1swkD1 TYR 60 HD2 0.01 0.08 -0.38 -0.04 7.15 6.82 1swkD1 TYR 60 HE2 -0.02 0.05 -0.14 -0.04 6.85 6.69 1swkD1 ASP 61 H 0.14 0.62 0.26 -0.55 8.40 8.88 1swkD1 ASP 61 HA -0.09 0.06 0.67 -0.75 4.63 4.52 1swkD1 ASP 61 HB2 0.04 0.02 0.19 -0.04 2.71 2.92 1swkD1 ASP 61 HB3 0.09 -0.04 0.28 -0.04 2.70 2.99 1swkD1 SER 62 H -0.24 0.20 0.18 -0.55 8.46 8.06 1swkD1 SER 62 HA -0.09 0.12 0.43 -0.75 4.49 4.19 1swkD1 SER 62 HB2 -0.12 0.06 0.15 -0.04 3.95 4.01 1swkD1 SER 62 HB3 -0.51 -0.03 0.02 -0.04 3.93 3.36 1swkD1 ALA 63 H -0.02 -0.03 -0.47 -0.55 8.40 7.33 1swkD1 ALA 63 HA 0.02 0.20 0.63 -0.75 4.34 4.44 1swkD1 ALA 63 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 1swkD1 PRO 64 HA 0.05 -0.04 0.44 -0.51 4.44 4.37 1swkD1 PRO 64 HB2 0.08 0.25 -0.02 -0.04 2.28 2.55 1swkD1 PRO 64 HB3 0.09 -0.08 0.15 -0.04 2.02 2.14 1swkD1 PRO 64 HG2 0.08 0.06 -0.05 -0.04 2.03 2.08 1swkD1 PRO 64 HG3 0.12 0.02 0.03 -0.04 2.03 2.15 1swkD1 PRO 64 HD2 0.06 0.13 -0.06 -0.04 3.68 3.77 1swkD1 PRO 64 HD3 0.09 0.29 -0.11 -0.04 3.65 3.87 1swkD1 ALA 65 H 0.04 0.05 0.19 -0.55 8.40 8.13 1swkD1 ALA 65 HA 0.03 0.10 0.56 -0.75 4.34 4.28 1swkD1 ALA 65 HB3 0.03 -0.01 0.15 -0.04 1.41 1.54 1swkD1 THR 66 H 0.03 0.15 0.12 -0.55 8.28 8.03 1swkD1 THR 66 HA 0.05 0.33 1.01 -0.75 4.39 5.03 1swkD1 THR 66 HB 0.03 0.01 0.22 -0.04 4.32 4.54 1swkD1 THR 66 HG23 0.04 0.04 -0.08 -0.04 1.22 1.18 1swkD1 ASP 67 H 0.03 0.08 -0.18 -0.55 8.40 7.78 1swkD1 ASP 67 HA 0.02 0.23 0.61 -0.75 4.63 4.74 1swkD1 ASP 67 HB2 0.02 0.06 0.19 -0.04 2.71 2.94 1swkD1 ASP 67 HB3 0.02 0.01 0.08 -0.04 2.70 2.77 1swkD1 GLY 68 H 0.03 0.16 -0.67 -0.55 8.43 7.40 1swkD1 GLY 68 HA2 0.03 0.05 0.23 -0.51 4.01 3.81 1swkD1 GLY 68 HA3 0.02 0.21 0.86 -0.51 4.01 4.60 1swkD1 SER 69 H 0.04 -0.11 -0.28 -0.55 8.46 7.56 1swkD1 SER 69 HA 0.03 0.05 0.45 -0.75 4.49 4.28 1swkD1 SER 69 HB2 0.04 -0.14 0.01 -0.04 3.95 3.83 1swkD1 SER 69 HB3 0.04 0.16 -0.01 -0.04 3.93 4.08 1swkD1 GLY 70 H 0.04 0.05 0.13 -0.55 8.43 8.10 1swkD1 GLY 70 HA2 0.08 0.14 0.64 -0.51 4.01 4.36 1swkD1 GLY 70 HA3 0.06 -0.00 0.34 -0.51 4.01 3.90 1swkD1 THR 71 H 0.18 0.61 0.33 -0.55 8.28 8.85 1swkD1 THR 71 HA 0.13 0.10 0.93 -0.75 4.39 4.79 1swkD1 THR 71 HB 0.29 -0.08 0.26 -0.04 4.32 4.75 1swkD1 THR 71 HG23 0.20 0.02 -0.01 -0.04 1.22 1.39 1swkD1 ALA 72 H 0.10 0.13 0.24 -0.55 8.40 8.33 1swkD1 ALA 72 HA 0.11 0.24 0.74 -0.75 4.34 4.67 1swkD1 ALA 72 HB3 0.07 -0.00 0.13 -0.04 1.41 1.56 1swkD1 LEU 73 H 0.12 0.66 0.48 -0.55 8.37 9.08 1swkD1 LEU 73 HA 0.18 0.16 0.90 -0.75 4.35 4.84 1swkD1 LEU 73 HB2 0.26 0.05 -0.03 -0.04 1.64 1.87 1swkD1 LEU 73 HB3 0.23 0.01 -0.15 -0.04 1.64 1.69 1swkD1 LEU 73 HG 0.17 0.04 -0.15 -0.04 1.64 1.66 1swkD1 LEU 73 HD13 0.33 -0.03 -0.41 -0.04 0.93 0.78 1swkD1 LEU 73 HD23 0.09 -0.00 -0.20 -0.04 0.89 0.73 1swkD1 GLY 74 H 0.22 0.74 0.45 -0.55 8.43 9.30 1swkD1 GLY 74 HA2 0.06 0.22 0.80 -0.51 4.01 4.59 1swkD1 GLY 74 HA3 0.07 -0.02 0.47 -0.51 4.01 4.03 1swkD1 TRP 75 H -0.23 0.51 0.40 -0.55 7.97 8.11 1swkD1 TRP 75 HA 0.06 0.14 0.73 -0.75 4.62 4.79 1swkD1 TRP 75 HB2 0.02 0.07 -0.08 -0.04 3.23 3.20 1swkD1 TRP 75 HB3 0.01 0.02 -0.19 -0.04 3.23 3.03 1swkD1 TRP 75 HD1 -0.13 0.05 -0.41 -0.04 7.22 6.69 1swkD1 TRP 75 HE1 -1.92 -0.02 -0.27 -0.04 10.20 7.95 1swkD1 TRP 75 HE3 -0.10 -0.02 -0.44 -0.04 7.59 6.99 1swkD1 TRP 75 HZ2 -2.14 -0.03 -0.24 -0.04 7.44 4.99 1swkD1 TRP 75 HZ3 -0.28 0.02 -0.33 -0.04 7.13 6.50 1swkD1 TRP 75 HH2 -1.11 0.00 -0.27 -0.04 7.19 5.76 1swkD1 THR 76 H 0.32 0.72 0.45 -0.55 8.28 9.22 1swkD1 THR 76 HA 0.09 0.28 1.20 -0.75 4.39 5.21 1swkD1 THR 76 HB 0.09 -0.00 0.11 -0.04 4.32 4.47 1swkD1 THR 76 HG23 0.01 -0.00 -0.16 -0.04 1.22 1.03 1swkD1 VAL 77 H 0.08 0.58 0.33 -0.55 8.24 8.68 1swkD1 VAL 77 HA -0.02 0.29 0.94 -0.75 4.13 4.58 1swkD1 VAL 77 HB -0.04 -0.06 0.06 -0.04 2.12 2.03 1swkD1 VAL 77 HG13 -1.09 -0.01 -0.34 -0.04 0.97 -0.50 1swkD1 VAL 77 HG23 0.08 0.02 -0.28 -0.04 0.95 0.73 1swkD1 ALA 78 H -0.06 0.23 0.19 -0.55 8.40 8.21 1swkD1 ALA 78 HA -0.08 0.20 1.22 -0.75 4.34 4.93 1swkD1 ALA 78 HB3 0.01 0.01 0.16 -0.04 1.41 1.54 1swkD1 PHE 79 H 0.05 0.67 0.25 -0.55 8.34 8.76 1swkD1 PHE 79 HA -0.52 0.11 0.34 -0.75 4.62 3.80 1swkD1 PHE 79 HB2 -0.16 -0.00 0.14 -0.04 3.15 3.09 1swkD1 PHE 79 HB3 -0.28 0.04 0.16 -0.04 3.06 2.94 1swkD1 PHE 79 HD2 -0.67 0.02 -0.18 -0.04 7.28 6.41 1swkD1 PHE 79 HE2 -0.14 -0.04 -0.15 -0.04 7.38 7.01 1swkD1 PHE 79 HZ 0.10 -0.04 -0.17 -0.04 7.32 7.17 1swkD1 LYS 80 H 0.19 0.69 0.10 -0.55 8.42 8.84 1swkD1 LYS 80 HA 0.20 0.24 1.12 -0.75 4.32 5.13 1swkD1 LYS 80 HB2 0.06 -0.10 0.08 -0.04 1.87 1.88 1swkD1 LYS 80 HB3 0.09 -0.02 0.09 -0.04 1.79 1.90 1swkD1 LYS 80 HG2 0.06 -0.04 -0.14 -0.04 1.46 1.30 1swkD1 LYS 80 HG3 0.06 0.19 -0.11 -0.04 1.46 1.56 1swkD1 LYS 80 HD2 0.05 -0.04 0.00 -0.04 1.69 1.67 1swkD1 LYS 80 HD3 0.05 -0.04 -0.00 -0.04 1.68 1.65 1swkD1 LYS 80 HE2 0.03 0.03 -0.04 -0.04 2.99 2.96 1swkD1 LYS 80 HE3 0.03 -0.03 -0.03 -0.04 2.99 2.93 1swkD1 ASN 81 H 0.18 0.58 0.34 -0.55 8.53 9.08 1swkD1 ASN 81 HA -0.02 0.21 0.83 -0.75 4.76 5.02 1swkD1 ASN 81 HB2 -0.18 -0.07 0.36 -0.04 2.88 2.94 1swkD1 ASN 81 HB3 -0.46 0.09 0.07 -0.04 2.79 2.45 1swkD1 ASN 81 HD21 -0.23 0.48 0.11 -0.04 7.03 7.35 1swkD1 ASN 81 HD22 -0.75 0.32 -0.07 -0.04 7.74 7.20 1swkD1 ASN 82 H -0.20 0.19 0.22 -0.55 8.53 8.19 1swkD1 ASN 82 HA -0.14 0.15 0.48 -0.75 4.76 4.50 1swkD1 ASN 82 HB2 -0.44 -0.03 0.16 -0.04 2.88 2.53 1swkD1 ASN 82 HB3 -0.43 0.04 0.08 -0.04 2.79 2.44 1swkD1 ASN 82 HD21 -0.10 0.01 0.03 -0.04 7.03 6.93 1swkD1 ASN 82 HD22 -0.17 -0.00 0.05 -0.04 7.74 7.58 1swkD1 TYR 83 H -0.05 -0.05 -0.28 -0.55 8.29 7.35 1swkD1 TYR 83 HA -0.00 0.19 0.71 -0.75 4.56 4.71 1swkD1 TYR 83 HB2 -0.03 0.05 0.05 -0.04 3.06 3.08 1swkD1 TYR 83 HB3 0.00 0.01 -0.04 -0.04 2.98 2.92 1swkD1 TYR 83 HD2 -0.06 0.06 0.02 -0.04 7.15 7.12 1swkD1 TYR 83 HE2 -0.03 0.00 0.01 -0.04 6.85 6.78 1swkD1 ARG 84 H 0.12 0.06 -0.02 -0.55 8.46 8.07 1swkD1 ARG 84 HA 0.08 0.17 0.76 -0.75 4.34 4.59 1swkD1 ARG 84 HB2 0.16 -0.01 -0.43 -0.04 1.90 1.57 1swkD1 ARG 84 HB3 0.23 -0.04 -0.10 -0.04 1.80 1.86 1swkD1 ARG 84 HG2 0.08 0.08 -0.22 -0.04 1.67 1.57 1swkD1 ARG 84 HG3 0.06 0.02 -0.00 -0.04 1.67 1.71 1swkD1 ARG 84 HD2 0.11 -0.11 -0.32 -0.04 3.22 2.87 1swkD1 ARG 84 HD3 0.05 0.00 -0.26 -0.04 3.22 2.98 1swkD1 ASN 85 H 0.00 0.27 0.13 -0.55 8.53 8.38 1swkD1 ASN 85 HA 0.02 0.19 1.04 -0.75 4.76 5.26 1swkD1 ASN 85 HB2 -0.03 0.06 -0.02 -0.04 2.88 2.86 1swkD1 ASN 85 HB3 -0.20 0.02 0.17 -0.04 2.79 2.74 1swkD1 ASN 85 HD21 0.15 -0.01 0.01 -0.04 7.03 7.14 1swkD1 ASN 85 HD22 0.06 0.04 0.01 -0.04 7.74 7.81 1swkD1 ALA 86 H 0.00 0.70 0.31 -0.55 8.40 8.86 1swkD1 ALA 86 HA -0.08 0.16 0.78 -0.75 4.34 4.44 1swkD1 ALA 86 HB3 -0.03 0.06 0.17 -0.04 1.41 1.57 1swkD1 HIS 87 H -0.27 0.05 -0.15 -0.55 8.41 7.49 1swkD1 HIS 87 HA 0.03 -0.01 0.32 -0.75 4.63 4.21 1swkD1 HIS 87 HB2 0.00 0.25 0.08 -0.04 3.26 3.55 1swkD1 HIS 87 HB3 0.00 -0.08 0.27 -0.04 3.20 3.35 1swkD1 HIS 87 HD2 0.03 -0.02 0.03 -0.04 6.97 6.96 1swkD1 HIS 87 HE1 0.02 0.00 -0.02 -0.04 7.75 7.71 1swkD1 SER 88 H 0.08 0.08 -0.04 -0.55 8.46 8.03 1swkD1 SER 88 HA 0.04 0.28 0.73 -0.75 4.49 4.78 1swkD1 SER 88 HB2 -0.01 0.03 -0.02 -0.04 3.95 3.90 1swkD1 SER 88 HB3 -0.00 0.17 -0.17 -0.04 3.93 3.88 1swkD1 ALA 89 H 0.02 0.66 0.34 -0.55 8.40 8.88 1swkD1 ALA 89 HA 0.03 0.24 0.95 -0.75 4.34 4.81 1swkD1 ALA 89 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.38 1swkD1 THR 90 H -0.07 0.52 0.37 -0.55 8.28 8.55 1swkD1 THR 90 HA -0.24 0.41 1.29 -0.75 4.39 5.09 1swkD1 THR 90 HB -0.48 -0.05 0.04 -0.04 4.32 3.79 1swkD1 THR 90 HG23 -1.48 -0.01 -0.31 -0.04 1.22 -0.63 1swkD1 THR 91 H -0.32 0.60 0.39 -0.55 8.28 8.41 1swkD1 THR 91 HA -0.18 0.30 1.13 -0.75 4.39 4.88 1swkD1 THR 91 HB -0.11 0.07 0.08 -0.04 4.32 4.32 1swkD1 THR 91 HG23 -0.06 -0.01 -0.11 -0.04 1.22 1.00 1swkD1 TRP 92 H -0.31 0.61 0.33 -0.55 7.97 8.05 1swkD1 TRP 92 HA -0.23 0.23 1.02 -0.75 4.62 4.88 1swkD1 TRP 92 HB2 -2.55 -0.05 0.07 -0.04 3.23 0.66 1swkD1 TRP 92 HB3 -1.01 0.03 -0.12 -0.04 3.23 2.09 1swkD1 TRP 92 HD1 0.16 0.00 -0.22 -0.04 7.22 7.13 1swkD1 TRP 92 HE1 0.01 -0.05 -0.22 -0.04 10.20 9.90 1swkD1 TRP 92 HE3 -1.04 0.12 -0.23 -0.04 7.59 6.40 1swkD1 TRP 92 HZ2 -0.34 -0.03 -0.20 -0.04 7.44 6.83 1swkD1 TRP 92 HZ3 -0.32 -0.00 -0.17 -0.04 7.13 6.59 1swkD1 TRP 92 HH2 -0.45 0.01 -0.18 -0.04 7.19 6.52 1swkD1 SER 93 H -0.04 0.77 0.42 -0.55 8.46 9.06 1swkD1 SER 93 HA -0.03 0.21 1.05 -0.75 4.49 4.96 1swkD1 SER 93 HB2 -0.04 -0.03 -0.00 -0.04 3.95 3.83 1swkD1 SER 93 HB3 -0.03 -0.02 0.16 -0.04 3.93 4.01 1swkD1 GLY 94 H 0.06 0.66 0.42 -0.55 8.43 9.02 1swkD1 GLY 94 HA2 0.06 -0.00 0.56 -0.51 4.01 4.13 1swkD1 GLY 94 HA3 0.10 0.20 0.60 -0.51 4.01 4.40 1swkD1 GLN 95 H 0.11 0.56 0.34 -0.55 8.47 8.94 1swkD1 GLN 95 HA 0.13 0.25 0.89 -0.75 4.36 4.89 1swkD1 GLN 95 HB2 0.09 -0.03 -0.13 -0.04 2.15 2.05 1swkD1 GLN 95 HB3 0.08 0.02 -0.21 -0.04 2.02 1.87 1swkD1 GLN 95 HG2 0.06 -0.02 -0.08 -0.04 2.40 2.31 1swkD1 GLN 95 HG3 0.06 -0.03 -0.02 -0.04 2.39 2.36 1swkD1 GLN 95 HE21 0.03 -0.00 -0.04 -0.04 6.97 6.92 1swkD1 GLN 95 HE22 0.03 0.01 -0.05 -0.04 7.69 7.65 1swkD1 TYR 96 H 0.22 0.62 0.32 -0.55 8.29 8.90 1swkD1 TYR 96 HA -0.00 0.20 0.84 -0.75 4.56 4.84 1swkD1 TYR 96 HB2 -0.03 -0.00 0.04 -0.04 3.06 3.03 1swkD1 TYR 96 HB3 0.04 -0.04 0.21 -0.04 2.98 3.15 1swkD1 TYR 96 HD2 0.02 -0.05 -0.15 -0.04 7.15 6.93 1swkD1 TYR 96 HE2 0.28 0.07 -0.16 -0.04 6.85 7.00 1swkD1 VAL 97 H -0.24 0.90 0.39 -0.55 8.24 8.74 1swkD1 VAL 97 HA -0.12 0.09 0.91 -0.75 4.13 4.25 1swkD1 VAL 97 HB -0.06 0.02 0.17 -0.04 2.12 2.22 1swkD1 VAL 97 HG13 -0.03 -0.02 -0.06 -0.04 0.97 0.81 1swkD1 VAL 97 HG23 0.00 0.00 -0.15 -0.04 0.95 0.76 1swkD1 GLY 98 H -0.12 0.20 -0.01 -0.55 8.43 7.95 1swkD1 GLY 98 HA2 -0.20 0.15 0.65 -0.51 4.01 4.11 1swkD1 GLY 98 HA3 0.03 0.02 0.33 -0.51 4.01 3.88 1swkD1 GLY 99 H -0.06 0.27 -0.42 -0.55 8.43 7.67 1swkD1 GLY 99 HA2 0.01 0.13 0.51 -0.51 4.01 4.15 1swkD1 GLY 99 HA3 0.00 -0.09 0.35 -0.51 4.01 3.76 1swkD1 ALA 100 H 0.01 0.08 0.12 -0.55 8.40 8.07 1swkD1 ALA 100 HA 0.02 0.11 0.45 -0.75 4.34 4.16 1swkD1 ALA 100 HB3 0.02 -0.01 0.08 -0.04 1.41 1.46 1swkD1 GLU 101 H 0.02 0.01 -0.22 -0.55 8.60 7.87 1swkD1 GLU 101 HA 0.04 0.18 0.79 -0.75 4.29 4.55 1swkD1 GLU 101 HB2 0.06 0.05 0.03 -0.04 2.09 2.19 1swkD1 GLU 101 HB3 0.04 -0.02 -0.09 -0.04 1.99 1.88 1swkD1 GLU 101 HG2 0.04 -0.12 -0.03 -0.04 2.34 2.19 1swkD1 GLU 101 HG3 0.05 0.04 -0.33 -0.04 2.34 2.06 1swkD1 ALA 102 H 0.07 0.10 0.11 -0.55 8.40 8.14 1swkD1 ALA 102 HA 0.06 0.20 0.77 -0.75 4.34 4.61 1swkD1 ALA 102 HB3 0.24 0.01 0.09 -0.04 1.41 1.71 1swkD1 ARG 103 H -0.04 0.48 0.32 -0.55 8.46 8.67 1swkD1 ARG 103 HA 0.39 0.28 0.81 -0.75 4.34 5.06 1swkD1 ARG 103 HB2 0.09 0.01 -0.34 -0.04 1.90 1.61 1swkD1 ARG 103 HB3 0.05 -0.10 0.00 -0.04 1.80 1.71 1swkD1 ARG 103 HG2 0.15 -0.00 -0.07 -0.04 1.67 1.71 1swkD1 ARG 103 HG3 0.15 0.03 -0.02 -0.04 1.67 1.79 1swkD1 ARG 103 HD2 0.07 -0.04 -0.09 -0.04 3.22 3.13 1swkD1 ARG 103 HD3 0.08 -0.02 -0.07 -0.04 3.22 3.18 1swkD1 ILE 104 H 0.18 0.63 0.27 -0.55 8.25 8.78 1swkD1 ILE 104 HA 0.04 0.29 1.02 -0.75 4.18 4.77 1swkD1 ILE 104 HB -0.15 -0.06 0.05 -0.04 1.89 1.69 1swkD1 ILE 104 HG12 -0.07 -0.01 -0.10 -0.04 1.49 1.27 1swkD1 ILE 104 HG13 -0.66 -0.03 -0.44 -0.04 1.21 0.04 1swkD1 ILE 104 HG23 0.13 -0.01 -0.33 -0.04 0.93 0.69 1swkD1 ILE 104 HD13 -0.99 0.01 -0.20 -0.04 0.88 -0.35 1swkD1 ASN 105 H 0.10 0.50 0.25 -0.55 8.53 8.85 1swkD1 ASN 105 HA 0.18 0.16 1.14 -0.75 4.76 5.49 1swkD1 ASN 105 HB2 0.08 -0.02 0.18 -0.04 2.88 3.08 1swkD1 ASN 105 HB3 0.09 0.04 0.06 -0.04 2.79 2.93 1swkD1 ASN 105 HD21 0.05 0.00 -0.04 -0.04 7.03 7.00 1swkD1 ASN 105 HD22 0.04 -0.00 0.00 -0.04 7.74 7.74 1swkD1 THR 106 H 0.24 0.56 0.35 -0.55 8.28 8.89 1swkD1 THR 106 HA 0.14 0.26 1.15 -0.75 4.39 5.19 1swkD1 THR 106 HB 0.24 0.05 -0.05 -0.04 4.32 4.52 1swkD1 THR 106 HG23 0.26 -0.02 -0.48 -0.04 1.22 0.94 1swkD1 GLN 107 H 0.06 0.73 0.49 -0.55 8.47 9.21 1swkD1 GLN 107 HA -0.06 0.15 0.98 -0.75 4.36 4.68 1swkD1 GLN 107 HB2 -0.05 -0.02 0.18 -0.04 2.15 2.21 1swkD1 GLN 107 HB3 -0.15 0.07 0.22 -0.04 2.02 2.13 1swkD1 GLN 107 HG2 -0.01 0.06 -0.05 -0.04 2.40 2.35 1swkD1 GLN 107 HG3 -0.02 -0.02 -0.03 -0.04 2.39 2.28 1swkD1 GLN 107 HE21 -0.12 -0.03 -0.02 -0.04 6.97 6.75 1swkD1 GLN 107 HE22 -0.11 0.11 0.01 -0.04 7.69 7.66 1swkD1 TRP 108 H -0.66 0.64 0.36 -0.55 7.97 7.76 1swkD1 TRP 108 HA -0.35 0.31 1.23 -0.75 4.62 5.05 1swkD1 TRP 108 HB2 -0.96 0.05 -0.05 -0.04 3.23 2.23 1swkD1 TRP 108 HB3 -0.96 -0.05 -0.14 -0.04 3.23 2.04 1swkD1 TRP 108 HD1 0.07 -0.05 -0.36 -0.04 7.22 6.84 1swkD1 TRP 108 HE1 -0.01 0.04 -0.41 -0.04 10.20 9.78 1swkD1 TRP 108 HE3 -0.34 0.06 -0.57 -0.04 7.59 6.70 1swkD1 TRP 108 HZ2 -0.10 0.03 -0.13 -0.04 7.44 7.20 1swkD1 TRP 108 HZ3 -0.17 0.02 -0.31 -0.04 7.13 6.62 1swkD1 TRP 108 HH2 -0.12 0.05 -0.20 -0.04 7.19 6.88 1swkD1 LEU 109 H -0.09 0.58 0.40 -0.55 8.37 8.71 1swkD1 LEU 109 HA 0.03 0.36 1.07 -0.75 4.35 5.06 1swkD1 LEU 109 HB2 -0.07 -0.07 0.16 -0.04 1.64 1.62 1swkD1 LEU 109 HB3 -0.04 0.05 -0.03 -0.04 1.64 1.58 1swkD1 LEU 109 HG -0.09 -0.07 -0.23 -0.04 1.64 1.21 1swkD1 LEU 109 HD13 -0.05 -0.00 -0.05 -0.04 0.93 0.78 1swkD1 LEU 109 HD23 -0.10 0.04 -0.02 -0.04 0.89 0.77 1swkD1 LEU 110 H 0.16 0.67 0.31 -0.55 8.37 8.97 1swkD1 LEU 110 HA -0.11 0.27 1.13 -0.75 4.35 4.89 1swkD1 LEU 110 HB2 -0.19 -0.06 -0.06 -0.04 1.64 1.28 1swkD1 LEU 110 HB3 0.12 -0.06 0.19 -0.04 1.64 1.85 1swkD1 LEU 110 HG -0.08 0.02 -0.22 -0.04 1.64 1.32 1swkD1 LEU 110 HD13 -0.11 0.03 -0.19 -0.04 0.93 0.62 1swkD1 LEU 110 HD23 -0.30 -0.02 -0.11 -0.04 0.89 0.42 1swkD1 THR 111 H -0.05 0.65 0.39 -0.55 8.28 8.73 1swkD1 THR 111 HA -0.03 0.37 1.10 -0.75 4.39 5.07 1swkD1 THR 111 HB -0.03 -0.05 0.13 -0.04 4.32 4.34 1swkD1 THR 111 HG23 -0.02 -0.00 -0.19 -0.04 1.22 0.97 1swkD1 SER 112 H -0.04 0.65 0.37 -0.55 8.46 8.89 1swkD1 SER 112 HA 0.00 0.17 1.06 -0.75 4.49 4.97 1swkD1 SER 112 HB2 -0.05 0.01 0.15 -0.04 3.95 4.02 1swkD1 SER 112 HB3 -0.02 0.15 0.01 -0.04 3.93 4.03 1swkD1 GLY 113 H 0.04 0.55 0.29 -0.55 8.43 8.76 1swkD1 GLY 113 HA2 -0.02 -0.00 0.60 -0.51 4.01 4.09 1swkD1 GLY 113 HA3 -0.01 -0.02 0.38 -0.51 4.01 3.85 1swkD1 THR 114 H -0.03 0.21 0.23 -0.55 8.28 8.15 1swkD1 THR 114 HA -0.04 0.10 0.61 -0.75 4.39 4.30 1swkD1 THR 114 HB -0.07 -0.14 -0.00 -0.04 4.32 4.06 1swkD1 THR 114 HG23 -0.09 0.12 -0.23 -0.04 1.22 0.98 1swkD1 THR 115 H -0.03 0.11 0.10 -0.55 8.28 7.92 1swkD1 THR 115 HA -0.01 0.21 0.74 -0.75 4.39 4.58 1swkD1 THR 115 HB 0.00 -0.05 0.17 -0.04 4.32 4.41 1swkD1 THR 115 HG23 -0.01 0.04 0.03 -0.04 1.22 1.24 1swkD1 GLU 116 H 0.01 0.19 0.17 -0.55 8.60 8.42 1swkD1 GLU 116 HA 0.02 0.14 0.36 -0.75 4.29 4.06 1swkD1 GLU 116 HB2 0.01 0.02 0.18 -0.04 2.09 2.26 1swkD1 GLU 116 HB3 0.03 0.02 0.08 -0.04 1.99 2.08 1swkD1 GLU 116 HG2 0.02 0.03 0.03 -0.04 2.34 2.37 1swkD1 GLU 116 HG3 0.03 0.00 0.09 -0.04 2.34 2.42 1swkD1 ALA 117 H 0.03 0.05 -0.16 -0.55 8.40 7.78 1swkD1 ALA 117 HA 0.10 0.09 0.31 -0.75 4.34 4.08 1swkD1 ALA 117 HB3 0.06 0.01 0.03 -0.04 1.41 1.47 1swkD1 ASN 118 H 0.02 0.26 -0.54 -0.55 8.53 7.72 1swkD1 ASN 118 HA -0.05 0.23 0.90 -0.75 4.76 5.09 1swkD1 ASN 118 HB2 -0.07 -0.07 0.06 -0.04 2.88 2.76 1swkD1 ASN 118 HB3 -0.18 0.06 0.10 -0.04 2.79 2.73 1swkD1 ASN 118 HD21 0.00 0.03 -0.04 -0.04 7.03 6.98 1swkD1 ASN 118 HD22 -0.03 -0.03 0.01 -0.04 7.74 7.65 1swkD1 ALA 119 H 0.04 0.46 -0.22 -0.55 8.40 8.13 1swkD1 ALA 119 HA -0.06 0.06 0.26 -0.75 4.34 3.83 1swkD1 ALA 119 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 1swkD1 TRP 120 H 0.23 0.16 -0.36 -0.55 7.97 7.46 1swkD1 TRP 120 HA -0.01 0.06 0.40 -0.75 4.62 4.31 1swkD1 TRP 120 HB2 -0.01 0.00 0.08 -0.04 3.23 3.26 1swkD1 TRP 120 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.24 1swkD1 TRP 120 HD1 -0.01 0.09 0.01 -0.04 7.22 7.27 1swkD1 TRP 120 HE1 -0.00 0.02 0.05 -0.04 10.20 10.23 1swkD1 TRP 120 HE3 -0.01 -0.00 -0.15 -0.04 7.59 7.39 1swkD1 TRP 120 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.38 1swkD1 TRP 120 HZ3 -0.01 -0.01 -0.02 -0.04 7.13 7.05 1swkD1 TRP 120 HH2 -0.01 -0.01 -0.01 -0.04 7.19 7.13 1swkD1 LYS 121 H -0.73 0.51 -0.41 -0.55 8.42 7.23 1swkD1 LYS 121 HA -0.45 0.19 0.89 -0.75 4.32 4.20 1swkD1 LYS 121 HB2 -0.81 -0.02 0.17 -0.04 1.87 1.18 1swkD1 LYS 121 HB3 -2.82 -0.04 -0.04 -0.04 1.79 -1.15 1swkD1 LYS 121 HG2 -1.03 0.16 0.10 -0.04 1.46 0.64 1swkD1 LYS 121 HG3 -0.54 -0.00 0.01 -0.04 1.46 0.90 1swkD1 LYS 121 HD2 -0.75 -0.01 0.03 -0.04 1.69 0.92 1swkD1 LYS 121 HD3 -0.67 -0.02 0.02 -0.04 1.68 0.97 1swkD1 LYS 121 HE2 -0.23 -0.01 0.02 -0.04 2.99 2.72 1swkD1 LYS 121 HE3 -0.23 0.00 0.02 -0.04 2.99 2.75 1swkD1 SER 122 H -0.17 0.37 -0.21 -0.55 8.46 7.90 1swkD1 SER 122 HA -0.14 0.10 0.48 -0.75 4.49 4.17 1swkD1 SER 122 HB2 -0.06 0.07 0.14 -0.04 3.95 4.06 1swkD1 SER 122 HB3 -0.10 -0.07 0.10 -0.04 3.93 3.82 1swkD1 THR 123 H -0.09 0.16 -0.18 -0.55 8.28 7.62 1swkD1 THR 123 HA -0.04 0.41 1.28 -0.75 4.39 5.29 1swkD1 THR 123 HB -0.03 -0.02 0.06 -0.04 4.32 4.30 1swkD1 THR 123 HG23 -0.03 -0.00 -0.23 -0.04 1.22 0.92 1swkD1 LEU 124 H 0.02 0.66 0.40 -0.55 8.37 8.90 1swkD1 LEU 124 HA -0.02 0.14 0.81 -0.75 4.35 4.53 1swkD1 LEU 124 HB2 0.21 -0.05 0.13 -0.04 1.64 1.89 1swkD1 LEU 124 HB3 0.19 0.00 -0.02 -0.04 1.64 1.78 1swkD1 LEU 124 HG -0.00 0.05 -0.08 -0.04 1.64 1.56 1swkD1 LEU 124 HD13 0.03 -0.01 -0.04 -0.04 0.93 0.87 1swkD1 LEU 124 HD23 0.00 0.02 -0.00 -0.04 0.89 0.86 1swkD1 VAL 125 H -0.17 0.24 0.25 -0.55 8.24 8.00 1swkD1 VAL 125 HA -0.42 0.35 1.18 -0.75 4.13 4.49 1swkD1 VAL 125 HB -0.17 0.01 -0.03 -0.04 2.12 1.88 1swkD1 VAL 125 HG13 -0.16 -0.01 0.08 -0.04 0.97 0.84 1swkD1 VAL 125 HG23 -0.28 0.01 0.02 -0.04 0.95 0.66 1swkD1 GLY 126 H -1.65 0.50 0.35 -0.55 8.43 7.09 1swkD1 GLY 126 HA2 -0.67 0.16 0.59 -0.51 4.01 3.58 1swkD1 GLY 126 HA3 -1.67 -0.00 0.37 -0.51 4.01 2.20 1swkD1 HIS 127 H -0.60 0.28 0.17 -0.55 8.41 7.72 1swkD1 HIS 127 HA -0.15 0.11 0.88 -0.75 4.63 4.72 1swkD1 HIS 127 HB2 -0.01 0.12 0.14 -0.04 3.26 3.46 1swkD1 HIS 127 HB3 -0.15 0.04 0.05 -0.04 3.20 3.10 1swkD1 HIS 127 HD2 -0.18 0.00 -0.08 -0.04 6.97 6.66 1swkD1 HIS 127 HE1 -0.00 0.01 0.02 -0.04 7.75 7.73 1swkD1 ASP 128 H 0.42 0.33 0.10 -0.55 8.40 8.70 1swkD1 ASP 128 HA 0.16 0.13 0.93 -0.75 4.63 5.10 1swkD1 ASP 128 HB2 0.68 0.01 -0.06 -0.04 2.71 3.30 1swkD1 ASP 128 HB3 -0.21 0.00 -0.12 -0.04 2.70 2.34 1swkD1 THR 129 H -0.02 0.08 0.22 -0.55 8.28 8.02 1swkD1 THR 129 HA 0.16 0.38 1.19 -0.75 4.39 5.36 1swkD1 THR 129 HB 0.07 -0.05 0.12 -0.04 4.32 4.42 1swkD1 THR 129 HG23 0.13 0.03 -0.10 -0.04 1.22 1.25 1swkD1 PHE 130 H 0.33 0.70 0.34 -0.55 8.34 9.16 1swkD1 PHE 130 HA 0.28 0.37 0.94 -0.75 4.62 5.45 1swkD1 PHE 130 HB2 0.00 -0.05 0.07 -0.04 3.15 3.13 1swkD1 PHE 130 HB3 0.36 0.05 -0.15 -0.04 3.06 3.28 1swkD1 PHE 130 HD2 0.21 0.10 -0.36 -0.04 7.28 7.18 1swkD1 PHE 130 HE2 0.13 -0.00 -0.30 -0.04 7.38 7.17 1swkD1 PHE 130 HZ -0.01 -0.02 -0.24 -0.04 7.32 7.00 1swkD1 THR 131 H 0.45 0.58 0.39 -0.55 8.28 9.15 1swkD1 THR 131 HA 0.56 0.26 0.76 -0.75 4.39 5.21 1swkD1 THR 131 HB 0.17 -0.02 0.12 -0.04 4.32 4.55 1swkD1 THR 131 HG23 0.19 0.01 -0.14 -0.04 1.22 1.24 1swkD1 LYS 132 H -0.04 0.22 0.08 -0.55 8.42 8.13 1swkD1 LYS 132 HA -0.26 0.31 0.70 -0.75 4.32 4.32 1swkD1 LYS 132 HB2 -0.34 -0.03 0.13 -0.04 1.87 1.59 1swkD1 LYS 132 HB3 -0.33 0.01 0.13 -0.04 1.79 1.55 1swkD1 LYS 132 HG2 -1.09 0.03 -0.04 -0.04 1.46 0.31 1swkD1 LYS 132 HG3 -2.46 -0.07 -0.20 -0.04 1.46 -1.31 1swkD1 LYS 132 HD2 -0.59 -0.07 -0.01 -0.04 1.69 0.98 1swkD1 LYS 132 HD3 -0.42 -0.04 0.02 -0.04 1.68 1.20 1swkD1 LYS 132 HE2 -1.03 -0.03 -0.18 -0.04 2.99 1.71 1swkD1 LYS 132 HE3 -0.19 0.15 -0.03 -0.04 2.99 2.88