============================================================================= 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 10.342 11.781 37.373 -99.200 -91.000 TRP6 6 1.020 11.849 12.664 35.784 -99.200 -91.000 TYR 7 0.840 10.254 17.879 41.793 -99.200 -91.000 PHE 14 1.000 5.583 11.494 37.272 -99.200 -91.000 TYR 28 0.840 -0.006 13.519 38.384 -99.200 -91.000 TYR 39 0.840 -6.566 11.650 42.677 -99.200 -91.000 TYR 45 0.840 10.800 1.507 31.854 -99.200 -91.000 TRP 60 1.040 1.776 8.888 33.992 -99.200 -91.000 TRP6 60 1.020 3.664 9.943 33.063 -99.200 -91.000 TRP 64 1.040 -7.703 12.484 36.978 -99.200 -91.000 TRP6 64 1.020 -5.684 13.179 38.006 -99.200 -91.000 TYR 68 0.840 -9.062 10.993 51.605 -99.200 -91.000 HIS 72 0.900 -18.005 9.889 38.665 -99.200 -91.000 TRP 77 1.040 0.398 13.049 32.018 -99.200 -91.000 TRP6 77 1.020 -1.069 12.213 33.658 -99.200 -91.000 TYR 81 0.840 14.768 9.302 31.656 -99.200 -91.000 TRP 93 1.040 -1.978 16.864 29.657 -99.200 -91.000 TRP6 93 1.020 -4.209 17.651 29.625 -99.200 -91.000 TRP 105 1.040 -20.434 17.387 21.300 -99.200 -91.000 TRP6 105 1.020 -19.548 19.557 21.499 -99.200 -91.000 HIS 112 0.900 1.812 21.993 26.226 -99.200 -91.000 PHE 115 1.000 4.969 15.446 34.659 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swcD1 GLY 16 HA2 0.05 0.02 0.14 -0.51 4.01 3.72 1swcD1 GLY 16 HA3 0.23 -0.08 0.12 -0.51 4.01 3.77 1swcD1 ILE 17 H -0.30 0.14 0.05 -0.55 8.25 7.59 1swcD1 ILE 17 HA -0.08 0.08 0.35 -0.75 4.18 3.77 1swcD1 ILE 17 HB -0.44 -0.05 0.03 -0.04 1.89 1.39 1swcD1 ILE 17 HG12 -1.13 -0.02 -0.10 -0.04 1.49 0.19 1swcD1 ILE 17 HG13 -0.82 0.03 -0.01 -0.04 1.21 0.36 1swcD1 ILE 17 HG23 -0.36 -0.01 -0.29 -0.04 0.93 0.22 1swcD1 ILE 17 HD13 -0.67 0.00 -0.10 -0.04 0.88 0.07 1swcD1 THR 18 H -0.11 0.02 -0.06 -0.55 8.28 7.58 1swcD1 THR 18 HA -0.04 0.09 0.34 -0.75 4.39 4.02 1swcD1 THR 18 HB -0.06 0.02 0.10 -0.04 4.32 4.35 1swcD1 THR 18 HG23 -0.05 0.03 0.03 -0.04 1.22 1.18 1swcD1 GLY 19 H -0.04 0.53 0.43 -0.55 8.43 8.80 1swcD1 GLY 19 HA2 -0.15 -0.06 0.28 -0.51 4.01 3.56 1swcD1 GLY 19 HA3 -0.26 0.22 0.85 -0.51 4.01 4.31 1swcD1 THR 20 H -0.43 0.21 0.20 -0.55 8.28 7.72 1swcD1 THR 20 HA -0.35 0.22 1.01 -0.75 4.39 4.52 1swcD1 THR 20 HB -0.29 0.02 0.16 -0.04 4.32 4.17 1swcD1 THR 20 HG23 -0.29 0.00 -0.13 -0.04 1.22 0.76 1swcD1 TRP 21 H -0.57 0.73 0.41 -0.55 7.97 7.99 1swcD1 TRP 21 HA -0.72 0.34 0.84 -0.75 4.62 4.33 1swcD1 TRP 21 HB2 -2.12 -0.05 -0.01 -0.04 3.23 1.00 1swcD1 TRP 21 HB3 -0.59 -0.06 -0.15 -0.04 3.23 2.39 1swcD1 TRP 21 HD1 -0.79 0.04 -0.30 -0.04 7.22 6.13 1swcD1 TRP 21 HE1 -0.28 0.70 -0.15 -0.04 10.20 10.43 1swcD1 TRP 21 HE3 0.01 -0.05 -0.68 -0.04 7.59 6.83 1swcD1 TRP 21 HZ2 0.01 0.18 -0.12 -0.04 7.44 7.47 1swcD1 TRP 21 HZ3 0.11 0.08 -0.43 -0.04 7.13 6.84 1swcD1 TRP 21 HH2 0.29 -0.06 -0.29 -0.04 7.19 7.09 1swcD1 TYR 22 H -0.00 0.69 0.40 -0.55 8.29 8.82 1swcD1 TYR 22 HA 0.16 0.31 1.11 -0.75 4.56 5.39 1swcD1 TYR 22 HB2 0.07 -0.02 0.03 -0.04 3.06 3.10 1swcD1 TYR 22 HB3 0.05 0.04 0.09 -0.04 2.98 3.12 1swcD1 TYR 22 HD2 -0.01 -0.04 -0.06 -0.04 7.15 7.01 1swcD1 TYR 22 HE2 -0.11 -0.13 -0.11 -0.04 6.85 6.47 1swcD1 ASN 23 H 0.25 0.43 0.20 -0.55 8.53 8.86 1swcD1 ASN 23 HA -0.10 0.46 1.06 -0.75 4.76 5.43 1swcD1 ASN 23 HB2 -0.35 -0.08 0.20 -0.04 2.88 2.60 1swcD1 ASN 23 HB3 -0.84 0.04 -0.07 -0.04 2.79 1.87 1swcD1 ASN 23 HD21 0.19 0.06 -0.04 -0.04 7.03 7.20 1swcD1 ASN 23 HD22 0.12 0.06 -0.04 -0.04 7.74 7.84 1swcD1 GLN 24 H -0.02 0.14 0.25 -0.55 8.47 8.29 1swcD1 GLN 24 HA 0.05 0.16 0.48 -0.75 4.36 4.30 1swcD1 GLN 24 HB2 0.04 0.05 0.09 -0.04 2.15 2.29 1swcD1 GLN 24 HB3 0.04 0.03 0.17 -0.04 2.02 2.23 1swcD1 GLN 24 HG2 0.04 -0.08 0.11 -0.04 2.40 2.43 1swcD1 GLN 24 HG3 0.04 0.05 0.04 -0.04 2.39 2.48 1swcD1 GLN 24 HE21 0.08 -0.03 0.09 -0.04 6.97 7.08 1swcD1 GLN 24 HE22 0.06 0.04 0.07 -0.04 7.69 7.83 1swcD1 LEU 25 H 0.05 0.02 -0.03 -0.55 8.37 7.86 1swcD1 LEU 25 HA 0.04 0.14 0.38 -0.75 4.35 4.16 1swcD1 LEU 25 HB2 0.09 -0.07 0.03 -0.04 1.64 1.64 1swcD1 LEU 25 HB3 0.05 0.08 0.10 -0.04 1.64 1.83 1swcD1 LEU 25 HG 0.06 -0.10 0.08 -0.04 1.64 1.63 1swcD1 LEU 25 HD13 0.07 0.01 0.01 -0.04 0.93 0.98 1swcD1 LEU 25 HD23 0.04 0.02 -0.01 -0.04 0.89 0.90 1swcD1 GLY 26 H 0.08 0.20 -0.76 -0.55 8.43 7.40 1swcD1 GLY 26 HA2 0.08 0.08 0.20 -0.51 4.01 3.86 1swcD1 GLY 26 HA3 0.05 0.10 0.56 -0.51 4.01 4.20 1swcD1 SER 27 H 0.13 -0.16 -0.20 -0.55 8.46 7.68 1swcD1 SER 27 HA 0.09 0.32 0.70 -0.75 4.49 4.85 1swcD1 SER 27 HB2 0.29 -0.19 -0.01 -0.04 3.95 4.01 1swcD1 SER 27 HB3 0.04 0.04 -0.06 -0.04 3.93 3.90 1swcD1 THR 28 H -0.09 0.78 0.28 -0.55 8.28 8.70 1swcD1 THR 28 HA 0.05 0.35 1.08 -0.75 4.39 5.12 1swcD1 THR 28 HB 0.03 0.05 0.05 -0.04 4.32 4.41 1swcD1 THR 28 HG23 -0.04 -0.04 -0.15 -0.04 1.22 0.94 1swcD1 PHE 29 H -0.30 0.64 0.33 -0.55 8.34 8.46 1swcD1 PHE 29 HA -0.22 0.20 0.66 -0.75 4.62 4.51 1swcD1 PHE 29 HB2 -0.29 0.09 -0.00 -0.04 3.15 2.91 1swcD1 PHE 29 HB3 -0.48 -0.04 -0.06 -0.04 3.06 2.44 1swcD1 PHE 29 HD2 -0.46 0.00 -0.44 -0.04 7.28 6.34 1swcD1 PHE 29 HE2 -1.76 -0.01 -0.29 -0.04 7.38 5.28 1swcD1 PHE 29 HZ -1.40 -0.00 -0.26 -0.04 7.32 5.62 1swcD1 ILE 30 H 0.03 0.62 0.31 -0.55 8.25 8.66 1swcD1 ILE 30 HA -0.13 0.33 1.06 -0.75 4.18 4.68 1swcD1 ILE 30 HB -0.03 -0.09 0.21 -0.04 1.89 1.94 1swcD1 ILE 30 HG12 -0.06 -0.01 -0.06 -0.04 1.49 1.33 1swcD1 ILE 30 HG13 -0.12 0.07 -0.15 -0.04 1.21 0.97 1swcD1 ILE 30 HG23 -0.06 -0.00 -0.11 -0.04 0.93 0.71 1swcD1 ILE 30 HD13 -0.05 -0.05 -0.20 -0.04 0.88 0.55 1swcD1 VAL 31 H -0.03 0.75 0.36 -0.55 8.24 8.78 1swcD1 VAL 31 HA -0.06 0.29 1.32 -0.75 4.13 4.93 1swcD1 VAL 31 HB -0.13 -0.04 -0.32 -0.04 2.12 1.60 1swcD1 VAL 31 HG13 -0.25 -0.02 -0.38 -0.04 0.97 0.28 1swcD1 VAL 31 HG23 -0.03 -0.00 -0.21 -0.04 0.95 0.68 1swcD1 THR 32 H -0.06 0.92 0.38 -0.55 8.28 8.97 1swcD1 THR 32 HA -0.05 0.11 0.95 -0.75 4.39 4.64 1swcD1 THR 32 HB -0.03 0.01 0.15 -0.04 4.32 4.41 1swcD1 THR 32 HG23 -0.02 -0.01 -0.21 -0.04 1.22 0.93 1swcD1 ALA 33 H -0.09 0.15 0.07 -0.55 8.40 7.98 1swcD1 ALA 33 HA -0.05 0.30 0.99 -0.75 4.34 4.83 1swcD1 ALA 33 HB3 -0.41 0.00 0.00 -0.04 1.41 0.96 1swcD1 GLY 34 H 0.12 0.72 0.23 -0.55 8.43 8.96 1swcD1 GLY 34 HA2 0.05 0.08 0.52 -0.51 4.01 4.16 1swcD1 GLY 34 HA3 0.07 -0.05 0.35 -0.51 4.01 3.87 1swcD1 ALA 35 H 0.04 0.15 0.21 -0.55 8.40 8.26 1swcD1 ALA 35 HA 0.07 0.18 0.44 -0.75 4.34 4.28 1swcD1 ALA 35 HB3 0.02 0.02 0.13 -0.04 1.41 1.54 1swcD1 ASP 36 H 0.01 -0.01 -0.09 -0.55 8.40 7.76 1swcD1 ASP 36 HA -0.02 0.10 0.45 -0.75 4.63 4.40 1swcD1 ASP 36 HB2 0.00 0.03 0.09 -0.04 2.71 2.79 1swcD1 ASP 36 HB3 0.02 -0.17 0.01 -0.04 2.70 2.51 1swcD1 GLY 37 H -0.03 0.56 -0.41 -0.55 8.43 8.01 1swcD1 GLY 37 HA2 -0.78 0.06 0.27 -0.51 4.01 3.05 1swcD1 GLY 37 HA3 -0.25 0.19 0.90 -0.51 4.01 4.34 1swcD1 ALA 38 H 0.03 -0.11 -0.14 -0.55 8.40 7.63 1swcD1 ALA 38 HA 0.06 0.27 0.83 -0.75 4.34 4.75 1swcD1 ALA 38 HB3 0.03 -0.01 0.05 -0.04 1.41 1.44 1swcD1 LEU 39 H 0.07 0.60 0.28 -0.55 8.37 8.77 1swcD1 LEU 39 HA -0.01 0.25 0.81 -0.75 4.35 4.65 1swcD1 LEU 39 HB2 0.09 0.01 -0.36 -0.04 1.64 1.33 1swcD1 LEU 39 HB3 -0.05 -0.05 -0.17 -0.04 1.64 1.33 1swcD1 LEU 39 HG -0.20 -0.00 -0.25 -0.04 1.64 1.15 1swcD1 LEU 39 HD13 -0.17 0.01 -0.24 -0.04 0.93 0.50 1swcD1 LEU 39 HD23 0.11 0.00 -0.32 -0.04 0.89 0.64 1swcD1 THR 40 H -0.05 0.59 0.31 -0.55 8.28 8.58 1swcD1 THR 40 HA -0.04 0.30 1.06 -0.75 4.39 4.96 1swcD1 THR 40 HB -0.02 0.04 0.20 -0.04 4.32 4.50 1swcD1 THR 40 HG23 -0.00 0.01 -0.15 -0.04 1.22 1.04 1swcD1 GLY 41 H -0.05 0.50 0.38 -0.55 8.43 8.71 1swcD1 GLY 41 HA2 -0.04 -0.03 0.37 -0.51 4.01 3.80 1swcD1 GLY 41 HA3 -0.07 0.39 0.81 -0.51 4.01 4.64 1swcD1 THR 42 H -0.01 0.44 0.38 -0.55 8.28 8.53 1swcD1 THR 42 HA 0.03 0.23 1.10 -0.75 4.39 4.99 1swcD1 THR 42 HB 0.04 0.03 0.01 -0.04 4.32 4.37 1swcD1 THR 42 HG23 0.00 -0.01 -0.18 -0.04 1.22 0.99 1swcD1 TYR 43 H 0.18 0.72 0.30 -0.55 8.29 8.94 1swcD1 TYR 43 HA 0.10 0.21 0.98 -0.75 4.56 5.09 1swcD1 TYR 43 HB2 -0.12 -0.03 -0.12 -0.04 3.06 2.75 1swcD1 TYR 43 HB3 0.08 -0.03 0.06 -0.04 2.98 3.05 1swcD1 TYR 43 HD2 -0.01 -0.04 -0.29 -0.04 7.15 6.77 1swcD1 TYR 43 HE2 0.09 -0.02 -0.21 -0.04 6.85 6.67 1swcD1 GLU 44 H -0.11 0.81 0.28 -0.55 8.60 9.03 1swcD1 GLU 44 HA 0.20 0.26 0.93 -0.75 4.29 4.94 1swcD1 GLU 44 HB2 0.01 -0.00 0.22 -0.04 2.09 2.27 1swcD1 GLU 44 HB3 0.05 0.14 0.13 -0.04 1.99 2.27 1swcD1 GLU 44 HG2 0.05 -0.00 -0.16 -0.04 2.34 2.18 1swcD1 GLU 44 HG3 0.04 -0.08 -0.35 -0.04 2.34 1.91 1swcD1 SER 45 H 0.45 0.46 0.18 -0.55 8.46 9.01 1swcD1 SER 45 HA 0.36 -0.02 0.51 -0.75 4.49 4.59 1swcD1 SER 45 HB2 0.23 -0.03 0.05 -0.04 3.95 4.15 1swcD1 SER 45 HB3 0.64 0.03 0.05 -0.04 3.93 4.61 1swcD1 ALA 46 H 0.15 0.06 -0.21 -0.55 8.40 7.86 1swcD1 ALA 46 HA 0.07 0.24 0.61 -0.75 4.34 4.51 1swcD1 ALA 46 HB3 0.05 -0.03 -0.02 -0.04 1.41 1.37 1swcD1 VAL 47 H 0.03 0.21 0.08 -0.55 8.24 8.01 1swcD1 VAL 47 HA 0.03 0.18 0.98 -0.75 4.13 4.57 1swcD1 VAL 47 HB 0.02 -0.01 0.09 -0.04 2.12 2.18 1swcD1 VAL 47 HG13 0.02 -0.00 -0.09 -0.04 0.97 0.85 1swcD1 VAL 47 HG23 0.05 0.04 -0.24 -0.04 0.95 0.76 1swcD1 GLY 48 H 0.01 0.25 -0.05 -0.55 8.43 8.09 1swcD1 GLY 48 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 1swcD1 GLY 48 HA3 -0.01 0.19 0.85 -0.51 4.01 4.53 1swcD1 ASN 49 H -0.02 0.16 -0.23 -0.55 8.53 7.90 1swcD1 ASN 49 HA -0.05 0.08 0.10 -0.75 4.76 4.13 1swcD1 ASN 49 HB2 -0.12 -0.11 -0.06 -0.04 2.88 2.55 1swcD1 ASN 49 HB3 -0.05 0.11 0.02 -0.04 2.79 2.83 1swcD1 ASN 49 HD21 -0.02 0.08 -0.12 -0.04 7.03 6.93 1swcD1 ASN 49 HD22 -0.08 0.02 -0.10 -0.04 7.74 7.54 1swcD1 ALA 50 H -0.09 0.21 0.14 -0.55 8.40 8.11 1swcD1 ALA 50 HA -0.07 0.11 0.37 -0.75 4.34 4.00 1swcD1 ALA 50 HB3 -0.06 0.03 0.10 -0.04 1.41 1.44 1swcD1 GLU 51 H -0.32 0.02 -0.46 -0.55 8.60 7.29 1swcD1 GLU 51 HA -0.85 0.07 0.28 -0.75 4.29 3.03 1swcD1 GLU 51 HB2 -0.20 0.06 -0.07 -0.04 2.09 1.84 1swcD1 GLU 51 HB3 -0.65 0.04 0.05 -0.04 1.99 1.39 1swcD1 GLU 51 HG2 -0.21 -0.06 -0.05 -0.04 2.34 1.97 1swcD1 GLU 51 HG3 -0.20 0.07 -0.03 -0.04 2.34 2.15 1swcD1 SER 52 H -0.12 0.52 -0.47 -0.55 8.46 7.84 1swcD1 SER 52 HA 0.10 0.17 0.63 -0.75 4.49 4.63 1swcD1 SER 52 HB2 0.01 0.03 -0.03 -0.04 3.95 3.92 1swcD1 SER 52 HB3 0.12 -0.17 0.08 -0.04 3.93 3.91 1swcD1 ARG 53 H -0.23 0.40 -0.29 -0.55 8.46 7.79 1swcD1 ARG 53 HA 0.08 0.23 0.84 -0.75 4.34 4.74 1swcD1 ARG 53 HB2 -0.03 -0.03 -0.06 -0.04 1.90 1.73 1swcD1 ARG 53 HB3 -0.06 0.05 0.14 -0.04 1.80 1.89 1swcD1 ARG 53 HG2 0.00 -0.03 -0.13 -0.04 1.67 1.47 1swcD1 ARG 53 HG3 0.04 0.03 -0.09 -0.04 1.67 1.61 1swcD1 ARG 53 HD2 0.01 -0.02 -0.10 -0.04 3.22 3.07 1swcD1 ARG 53 HD3 0.01 0.01 -0.14 -0.04 3.22 3.05 1swcD1 TYR 54 H 0.26 0.57 0.37 -0.55 8.29 8.93 1swcD1 TYR 54 HA 0.04 0.14 0.93 -0.75 4.56 4.92 1swcD1 TYR 54 HB2 -0.06 -0.03 0.04 -0.04 3.06 2.97 1swcD1 TYR 54 HB3 -0.14 0.12 0.11 -0.04 2.98 3.04 1swcD1 TYR 54 HD2 0.23 0.16 -0.17 -0.04 7.15 7.33 1swcD1 TYR 54 HE2 0.28 -0.03 -0.29 -0.04 6.85 6.77 1swcD1 VAL 55 H 0.08 0.17 0.28 -0.55 8.24 8.22 1swcD1 VAL 55 HA 0.02 0.15 0.78 -0.75 4.13 4.33 1swcD1 VAL 55 HB 0.01 -0.02 0.21 -0.04 2.12 2.28 1swcD1 VAL 55 HG13 -0.01 -0.00 -0.06 -0.04 0.97 0.86 1swcD1 VAL 55 HG23 0.01 -0.00 0.12 -0.04 0.95 1.04 1swcD1 LEU 56 H -0.03 0.61 0.40 -0.55 8.37 8.81 1swcD1 LEU 56 HA -0.02 0.36 1.24 -0.75 4.35 5.18 1swcD1 LEU 56 HB2 -0.03 0.05 -0.07 -0.04 1.64 1.55 1swcD1 LEU 56 HB3 -0.09 -0.04 -0.22 -0.04 1.64 1.25 1swcD1 LEU 56 HG -0.17 -0.08 -0.36 -0.04 1.64 0.99 1swcD1 LEU 56 HD13 -0.45 -0.00 -0.55 -0.04 0.93 -0.12 1swcD1 LEU 56 HD23 -0.58 -0.00 -0.41 -0.04 0.89 -0.15 1swcD1 THR 57 H 0.05 0.52 0.38 -0.55 8.28 8.69 1swcD1 THR 57 HA -0.00 0.29 0.91 -0.75 4.39 4.83 1swcD1 THR 57 HB 0.00 -0.03 -0.16 -0.04 4.32 4.09 1swcD1 THR 57 HG23 0.03 -0.01 -0.03 -0.04 1.22 1.17 1swcD1 GLY 58 H 0.05 0.58 0.43 -0.55 8.43 8.95 1swcD1 GLY 58 HA2 0.12 0.03 0.54 -0.51 4.01 4.18 1swcD1 GLY 58 HA3 0.21 0.19 0.73 -0.51 4.01 4.63 1swcD1 ARG 59 H 0.15 0.60 0.43 -0.55 8.46 9.09 1swcD1 ARG 59 HA 0.11 0.31 1.03 -0.75 4.34 5.03 1swcD1 ARG 59 HB2 0.06 -0.07 0.01 -0.04 1.90 1.85 1swcD1 ARG 59 HB3 0.02 0.09 0.12 -0.04 1.80 1.98 1swcD1 ARG 59 HG2 0.05 -0.15 -0.55 -0.04 1.67 0.98 1swcD1 ARG 59 HG3 0.03 -0.03 -0.09 -0.04 1.67 1.53 1swcD1 ARG 59 HD2 0.03 0.10 0.06 -0.04 3.22 3.37 1swcD1 ARG 59 HD3 0.02 -0.07 -0.06 -0.04 3.22 3.06 1swcD1 TYR 60 H -0.01 0.56 0.32 -0.55 8.29 8.62 1swcD1 TYR 60 HA 0.04 0.18 0.84 -0.75 4.56 4.87 1swcD1 TYR 60 HB2 0.02 0.07 0.07 -0.04 3.06 3.18 1swcD1 TYR 60 HB3 0.01 -0.05 -0.22 -0.04 2.98 2.68 1swcD1 TYR 60 HD2 -0.01 0.07 -0.33 -0.04 7.15 6.83 1swcD1 TYR 60 HE2 -0.02 0.06 -0.14 -0.04 6.85 6.71 1swcD1 ASP 61 H 0.14 0.63 0.25 -0.55 8.40 8.87 1swcD1 ASP 61 HA -0.10 0.05 0.76 -0.75 4.63 4.59 1swcD1 ASP 61 HB2 0.03 0.02 0.16 -0.04 2.71 2.89 1swcD1 ASP 61 HB3 0.09 -0.03 0.29 -0.04 2.70 3.02 1swcD1 SER 62 H -0.25 0.21 0.16 -0.55 8.46 8.03 1swcD1 SER 62 HA -0.02 0.18 0.62 -0.75 4.49 4.52 1swcD1 SER 62 HB2 -0.08 -0.00 0.17 -0.04 3.95 4.00 1swcD1 SER 62 HB3 -0.66 -0.02 -0.02 -0.04 3.93 3.19 1swcD1 ALA 63 H -0.03 -0.02 -0.43 -0.55 8.40 7.37 1swcD1 ALA 63 HA 0.03 0.24 0.64 -0.75 4.34 4.50 1swcD1 ALA 63 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 1swcD1 PRO 64 HA 0.05 -0.04 0.48 -0.51 4.44 4.42 1swcD1 PRO 64 HB2 0.08 0.24 -0.15 -0.04 2.28 2.41 1swcD1 PRO 64 HB3 0.10 -0.02 0.08 -0.04 2.02 2.14 1swcD1 PRO 64 HG2 0.11 0.02 -0.02 -0.04 2.03 2.11 1swcD1 PRO 64 HG3 0.15 0.07 0.03 -0.04 2.03 2.23 1swcD1 PRO 64 HD2 0.07 0.14 -0.07 -0.04 3.68 3.78 1swcD1 PRO 64 HD3 0.09 0.16 -0.44 -0.04 3.65 3.42 1swcD1 ALA 65 H 0.04 0.07 0.18 -0.55 8.40 8.14 1swcD1 ALA 65 HA 0.03 0.06 0.51 -0.75 4.34 4.19 1swcD1 ALA 65 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 1swcD1 THR 66 H 0.03 0.15 0.10 -0.55 8.28 8.01 1swcD1 THR 66 HA 0.04 0.30 1.00 -0.75 4.39 4.97 1swcD1 THR 66 HB 0.03 -0.02 0.25 -0.04 4.32 4.54 1swcD1 THR 66 HG23 0.04 0.04 -0.05 -0.04 1.22 1.21 1swcD1 ASP 67 H 0.03 0.09 -0.34 -0.55 8.40 7.63 1swcD1 ASP 67 HA 0.02 0.28 0.87 -0.75 4.63 5.04 1swcD1 ASP 67 HB2 0.02 0.05 0.18 -0.04 2.71 2.92 1swcD1 ASP 67 HB3 0.02 0.02 0.03 -0.04 2.70 2.73 1swcD1 GLY 68 H 0.03 0.18 -0.27 -0.55 8.43 7.82 1swcD1 GLY 68 HA2 0.02 0.03 0.27 -0.51 4.01 3.82 1swcD1 GLY 68 HA3 0.02 0.19 0.81 -0.51 4.01 4.52 1swcD1 SER 69 H 0.03 -0.12 -0.26 -0.55 8.46 7.57 1swcD1 SER 69 HA 0.03 0.12 0.54 -0.75 4.49 4.42 1swcD1 SER 69 HB2 0.03 0.01 0.13 -0.04 3.95 4.08 1swcD1 SER 69 HB3 0.02 0.01 0.02 -0.04 3.93 3.94 1swcD1 GLY 70 H 0.04 0.03 0.13 -0.55 8.43 8.08 1swcD1 GLY 70 HA2 0.04 0.16 0.64 -0.51 4.01 4.34 1swcD1 GLY 70 HA3 0.05 -0.00 0.32 -0.51 4.01 3.86 1swcD1 THR 71 H 0.15 0.66 0.34 -0.55 8.28 8.88 1swcD1 THR 71 HA 0.13 0.11 0.92 -0.75 4.39 4.80 1swcD1 THR 71 HB 0.34 -0.09 0.26 -0.04 4.32 4.78 1swcD1 THR 71 HG23 0.22 0.02 0.01 -0.04 1.22 1.44 1swcD1 ALA 72 H 0.10 0.12 0.24 -0.55 8.40 8.31 1swcD1 ALA 72 HA 0.10 0.28 0.81 -0.75 4.34 4.77 1swcD1 ALA 72 HB3 0.06 -0.01 0.14 -0.04 1.41 1.56 1swcD1 LEU 73 H 0.11 0.62 0.44 -0.55 8.37 8.99 1swcD1 LEU 73 HA 0.16 0.17 0.80 -0.75 4.35 4.72 1swcD1 LEU 73 HB2 0.24 0.01 0.02 -0.04 1.64 1.87 1swcD1 LEU 73 HB3 0.20 -0.00 0.02 -0.04 1.64 1.83 1swcD1 LEU 73 HG 0.16 0.06 -0.25 -0.04 1.64 1.57 1swcD1 LEU 73 HD13 0.27 -0.02 -0.40 -0.04 0.93 0.74 1swcD1 LEU 73 HD23 0.02 -0.01 -0.22 -0.04 0.89 0.64 1swcD1 GLY 74 H 0.21 0.62 0.39 -0.55 8.43 9.10 1swcD1 GLY 74 HA2 0.00 0.33 0.85 -0.51 4.01 4.68 1swcD1 GLY 74 HA3 0.06 -0.02 0.41 -0.51 4.01 3.95 1swcD1 TRP 75 H -0.26 0.46 0.38 -0.55 7.97 8.00 1swcD1 TRP 75 HA -0.00 0.13 0.67 -0.75 4.62 4.66 1swcD1 TRP 75 HB2 -0.12 0.04 -0.17 -0.04 3.23 2.94 1swcD1 TRP 75 HB3 -0.13 0.02 -0.23 -0.04 3.23 2.85 1swcD1 TRP 75 HD1 -0.28 0.07 -0.46 -0.04 7.22 6.51 1swcD1 TRP 75 HE1 -2.16 -0.01 -0.28 -0.04 10.20 7.72 1swcD1 TRP 75 HE3 -0.18 -0.02 -0.46 -0.04 7.59 6.89 1swcD1 TRP 75 HZ2 -1.83 -0.01 -0.27 -0.04 7.44 5.30 1swcD1 TRP 75 HZ3 -0.24 0.01 -0.34 -0.04 7.13 6.52 1swcD1 TRP 75 HH2 -0.59 0.01 -0.30 -0.04 7.19 6.27 1swcD1 THR 76 H 0.25 0.73 0.44 -0.55 8.28 9.16 1swcD1 THR 76 HA 0.09 0.28 1.16 -0.75 4.39 5.17 1swcD1 THR 76 HB 0.04 -0.02 0.12 -0.04 4.32 4.42 1swcD1 THR 76 HG23 -0.05 -0.01 -0.17 -0.04 1.22 0.95 1swcD1 VAL 77 H 0.00 0.62 0.36 -0.55 8.24 8.68 1swcD1 VAL 77 HA -0.20 0.30 0.80 -0.75 4.13 4.27 1swcD1 VAL 77 HB -0.72 -0.09 0.09 -0.04 2.12 1.36 1swcD1 VAL 77 HG13 -1.21 0.02 -0.21 -0.04 0.97 -0.47 1swcD1 VAL 77 HG23 -0.15 0.01 -0.20 -0.04 0.95 0.57 1swcD1 ALA 78 H -0.23 0.24 0.20 -0.55 8.40 8.06 1swcD1 ALA 78 HA -0.28 0.17 1.09 -0.75 4.34 4.56 1swcD1 ALA 78 HB3 -0.07 0.01 0.16 -0.04 1.41 1.47 1swcD1 TRP 79 H -0.08 0.76 0.28 -0.55 7.97 8.39 1swcD1 TRP 79 HA -0.44 0.18 0.45 -0.75 4.62 4.05 1swcD1 TRP 79 HB2 -0.15 -0.07 0.15 -0.04 3.23 3.12 1swcD1 TRP 79 HB3 -0.28 -0.00 0.11 -0.04 3.23 3.02 1swcD1 TRP 79 HD1 -0.16 0.01 -0.49 -0.04 7.22 6.54 1swcD1 TRP 79 HE1 -0.29 -0.02 -0.16 -0.04 10.20 9.69 1swcD1 TRP 79 HE3 -1.45 0.02 -0.13 -0.04 7.59 5.99 1swcD1 TRP 79 HZ2 -0.20 -0.01 -0.11 -0.04 7.44 7.08 1swcD1 TRP 79 HZ3 -0.02 0.02 -0.11 -0.04 7.13 6.98 1swcD1 TRP 79 HH2 -0.25 -0.01 -0.13 -0.04 7.19 6.76 1swcD1 LYS 80 H 0.09 0.59 -0.32 -0.55 8.42 8.23 1swcD1 LYS 80 HA 0.19 0.23 1.11 -0.75 4.32 5.09 1swcD1 LYS 80 HB2 0.06 -0.13 -0.02 -0.04 1.87 1.75 1swcD1 LYS 80 HB3 0.07 0.01 0.10 -0.04 1.79 1.93 1swcD1 LYS 80 HG2 0.07 0.20 0.20 -0.04 1.46 1.89 1swcD1 LYS 80 HG3 0.05 -0.09 0.05 -0.04 1.46 1.43 1swcD1 LYS 80 HD2 0.04 -0.06 -0.03 -0.04 1.69 1.61 1swcD1 LYS 80 HD3 0.05 -0.02 -0.16 -0.04 1.68 1.50 1swcD1 LYS 80 HE2 0.04 0.07 -0.02 -0.04 2.99 3.04 1swcD1 LYS 80 HE3 0.03 -0.06 -0.04 -0.04 2.99 2.89 1swcD1 ASN 81 H 0.21 0.59 0.37 -0.55 8.53 9.15 1swcD1 ASN 81 HA 0.06 0.16 0.67 -0.75 4.76 4.89 1swcD1 ASN 81 HB2 -0.03 -0.05 0.34 -0.04 2.88 3.10 1swcD1 ASN 81 HB3 -0.18 0.13 0.10 -0.04 2.79 2.80 1swcD1 ASN 81 HD21 -0.23 0.35 0.00 -0.04 7.03 7.11 1swcD1 ASN 81 HD22 -0.75 0.42 -0.02 -0.04 7.74 7.34 1swcD1 ASN 82 H -0.00 0.20 0.19 -0.55 8.53 8.37 1swcD1 ASN 82 HA -0.07 0.17 0.50 -0.75 4.76 4.61 1swcD1 ASN 82 HB2 -0.24 -0.01 0.12 -0.04 2.88 2.71 1swcD1 ASN 82 HB3 -0.29 0.03 0.16 -0.04 2.79 2.65 1swcD1 ASN 82 HD21 -0.04 0.01 0.02 -0.04 7.03 6.99 1swcD1 ASN 82 HD22 -0.06 -0.00 0.06 -0.04 7.74 7.70 1swcD1 TYR 83 H 0.15 -0.04 -0.33 -0.55 8.29 7.52 1swcD1 TYR 83 HA 0.00 0.23 0.97 -0.75 4.56 5.01 1swcD1 TYR 83 HB2 -0.02 0.09 0.06 -0.04 3.06 3.15 1swcD1 TYR 83 HB3 0.00 -0.00 0.04 -0.04 2.98 2.98 1swcD1 TYR 83 HD2 -0.03 0.03 0.00 -0.04 7.15 7.11 1swcD1 TYR 83 HE2 -0.02 0.02 -0.07 -0.04 6.85 6.74 1swcD1 ARG 84 H 0.15 0.09 0.05 -0.55 8.46 8.20 1swcD1 ARG 84 HA 0.09 0.18 0.81 -0.75 4.34 4.66 1swcD1 ARG 84 HB2 0.21 -0.01 -0.05 -0.04 1.90 2.01 1swcD1 ARG 84 HB3 0.16 0.01 -0.03 -0.04 1.80 1.90 1swcD1 ARG 84 HG2 0.09 -0.02 -0.04 -0.04 1.67 1.66 1swcD1 ARG 84 HG3 0.11 0.28 -0.06 -0.04 1.67 1.97 1swcD1 ARG 84 HD2 0.16 -0.13 -0.26 -0.04 3.22 2.94 1swcD1 ARG 84 HD3 0.10 0.10 -0.09 -0.04 3.22 3.29 1swcD1 ASN 85 H 0.01 0.27 0.12 -0.55 8.53 8.38 1swcD1 ASN 85 HA 0.05 0.25 0.83 -0.75 4.76 5.13 1swcD1 ASN 85 HB2 -0.02 0.11 0.03 -0.04 2.88 2.96 1swcD1 ASN 85 HB3 -0.19 0.02 0.14 -0.04 2.79 2.71 1swcD1 ASN 85 HD21 0.10 -0.02 0.00 -0.04 7.03 7.08 1swcD1 ASN 85 HD22 0.04 0.05 0.01 -0.04 7.74 7.79 1swcD1 ALA 86 H 0.04 0.58 0.24 -0.55 8.40 8.70 1swcD1 ALA 86 HA -0.07 0.18 0.73 -0.75 4.34 4.44 1swcD1 ALA 86 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 1swcD1 HIS 87 H -0.26 0.04 -0.20 -0.55 8.41 7.44 1swcD1 HIS 87 HA 0.05 -0.00 0.29 -0.75 4.63 4.21 1swcD1 HIS 87 HB2 0.02 0.18 0.08 -0.04 3.26 3.50 1swcD1 HIS 87 HB3 0.02 -0.06 0.22 -0.04 3.20 3.34 1swcD1 HIS 87 HD2 0.02 0.05 -0.09 -0.04 6.97 6.89 1swcD1 HIS 87 HE1 0.03 -0.00 -0.01 -0.04 7.75 7.72 1swcD1 SER 88 H 0.13 0.09 -0.00 -0.55 8.46 8.13 1swcD1 SER 88 HA 0.08 0.12 0.51 -0.75 4.49 4.45 1swcD1 SER 88 HB2 0.07 0.15 0.07 -0.04 3.95 4.20 1swcD1 SER 88 HB3 0.05 0.14 0.06 -0.04 3.93 4.14 1swcD1 ALA 89 H 0.08 0.66 0.41 -0.55 8.40 9.00 1swcD1 ALA 89 HA -0.05 0.07 0.79 -0.75 4.34 4.39 1swcD1 ALA 89 HB3 -0.06 0.01 0.08 -0.04 1.41 1.41 1swcD1 THR 90 H -0.17 0.54 0.39 -0.55 8.28 8.50 1swcD1 THR 90 HA -0.19 0.39 1.30 -0.75 4.39 5.14 1swcD1 THR 90 HB -0.29 -0.06 0.12 -0.04 4.32 4.05 1swcD1 THR 90 HG23 -1.61 -0.01 -0.26 -0.04 1.22 -0.70 1swcD1 THR 91 H -0.26 0.61 0.40 -0.55 8.28 8.48 1swcD1 THR 91 HA -0.14 0.28 1.10 -0.75 4.39 4.87 1swcD1 THR 91 HB -0.08 0.07 0.08 -0.04 4.32 4.34 1swcD1 THR 91 HG23 -0.06 -0.01 -0.10 -0.04 1.22 1.02 1swcD1 TRP 92 H -0.15 0.55 0.30 -0.55 7.97 8.12 1swcD1 TRP 92 HA -0.18 0.29 1.04 -0.75 4.62 5.02 1swcD1 TRP 92 HB2 -2.19 -0.08 0.04 -0.04 3.23 0.96 1swcD1 TRP 92 HB3 -0.83 0.03 -0.16 -0.04 3.23 2.22 1swcD1 TRP 92 HD1 0.21 -0.00 -0.25 -0.04 7.22 7.13 1swcD1 TRP 92 HE1 0.20 -0.03 -0.24 -0.04 10.20 10.09 1swcD1 TRP 92 HE3 -0.93 0.16 -0.20 -0.04 7.59 6.57 1swcD1 TRP 92 HZ2 -0.15 -0.00 -0.19 -0.04 7.44 7.06 1swcD1 TRP 92 HZ3 -0.28 -0.03 -0.18 -0.04 7.13 6.60 1swcD1 TRP 92 HH2 -0.41 0.00 -0.15 -0.04 7.19 6.60 1swcD1 SER 93 H -0.00 0.78 0.41 -0.55 8.46 9.10 1swcD1 SER 93 HA -0.02 0.21 1.09 -0.75 4.49 5.01 1swcD1 SER 93 HB2 -0.03 -0.03 -0.03 -0.04 3.95 3.82 1swcD1 SER 93 HB3 -0.01 -0.04 0.19 -0.04 3.93 4.03 1swcD1 GLY 94 H 0.06 0.64 0.37 -0.55 8.43 8.95 1swcD1 GLY 94 HA2 0.07 0.02 0.60 -0.51 4.01 4.20 1swcD1 GLY 94 HA3 0.11 0.17 0.55 -0.51 4.01 4.34 1swcD1 GLN 95 H 0.12 0.54 0.36 -0.55 8.47 8.94 1swcD1 GLN 95 HA 0.13 0.29 0.78 -0.75 4.36 4.80 1swcD1 GLN 95 HB2 0.09 -0.07 -0.11 -0.04 2.15 2.03 1swcD1 GLN 95 HB3 0.09 0.03 -0.17 -0.04 2.02 1.92 1swcD1 GLN 95 HG2 0.07 -0.05 -0.25 -0.04 2.40 2.13 1swcD1 GLN 95 HG3 0.07 -0.01 0.03 -0.04 2.39 2.44 1swcD1 GLN 95 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1swcD1 GLN 95 HE22 0.04 0.01 -0.07 -0.04 7.69 7.63 1swcD1 TYR 96 H 0.22 0.61 0.34 -0.55 8.29 8.91 1swcD1 TYR 96 HA 0.00 0.26 0.88 -0.75 4.56 4.96 1swcD1 TYR 96 HB2 -0.07 0.01 -0.00 -0.04 3.06 2.96 1swcD1 TYR 96 HB3 0.03 -0.02 0.18 -0.04 2.98 3.13 1swcD1 TYR 96 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.94 1swcD1 TYR 96 HE2 0.30 0.05 -0.18 -0.04 6.85 6.98 1swcD1 VAL 97 H -0.24 0.77 0.33 -0.55 8.24 8.55 1swcD1 VAL 97 HA -0.20 0.07 0.82 -0.75 4.13 4.07 1swcD1 VAL 97 HB -0.06 0.03 0.25 -0.04 2.12 2.29 1swcD1 VAL 97 HG13 -0.04 0.03 -0.03 -0.04 0.97 0.89 1swcD1 VAL 97 HG23 -0.00 -0.00 -0.11 -0.04 0.95 0.80 1swcD1 GLY 98 H -0.33 0.12 0.02 -0.55 8.43 7.69 1swcD1 GLY 98 HA2 -0.36 0.13 0.40 -0.51 4.01 3.66 1swcD1 GLY 98 HA3 -0.08 0.02 0.32 -0.51 4.01 3.75 1swcD1 GLY 99 H 0.07 0.13 0.13 -0.55 8.43 8.21 1swcD1 GLY 99 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 1swcD1 GLY 99 HA3 0.01 0.13 0.68 -0.51 4.01 4.32 1swcD1 ALA 100 H 0.01 0.15 0.14 -0.55 8.40 8.15 1swcD1 ALA 100 HA 0.01 0.11 0.35 -0.75 4.34 4.05 1swcD1 ALA 100 HB3 0.00 0.01 0.09 -0.04 1.41 1.47 1swcD1 GLU 101 H 0.02 0.08 -0.33 -0.55 8.60 7.82 1swcD1 GLU 101 HA 0.03 0.15 0.71 -0.75 4.29 4.42 1swcD1 GLU 101 HB2 0.02 0.01 0.01 -0.04 2.09 2.08 1swcD1 GLU 101 HB3 0.02 -0.06 0.06 -0.04 1.99 1.96 1swcD1 GLU 101 HG2 0.03 -0.04 0.03 -0.04 2.34 2.32 1swcD1 GLU 101 HG3 0.04 0.05 0.15 -0.04 2.34 2.55 1swcD1 ALA 102 H 0.04 0.16 -0.36 -0.55 8.40 7.69 1swcD1 ALA 102 HA 0.05 0.30 0.22 -0.75 4.34 4.16 1swcD1 ALA 102 HB3 0.22 0.02 0.02 -0.04 1.41 1.63 1swcD1 ARG 103 H 0.12 0.50 0.37 -0.55 8.46 8.90 1swcD1 ARG 103 HA 0.50 0.26 0.97 -0.75 4.34 5.31 1swcD1 ARG 103 HB2 0.11 -0.03 0.01 -0.04 1.90 1.95 1swcD1 ARG 103 HB3 0.17 -0.09 -0.13 -0.04 1.80 1.70 1swcD1 ARG 103 HG2 0.15 -0.12 -0.06 -0.04 1.67 1.61 1swcD1 ARG 103 HG3 0.22 0.12 0.09 -0.04 1.67 2.06 1swcD1 ARG 103 HD2 0.09 -0.13 -0.07 -0.04 3.22 3.07 1swcD1 ARG 103 HD3 0.10 0.57 -0.23 -0.04 3.22 3.62 1swcD1 ILE 104 H 0.28 0.59 0.25 -0.55 8.25 8.83 1swcD1 ILE 104 HA 0.09 0.30 1.08 -0.75 4.18 4.90 1swcD1 ILE 104 HB -0.03 -0.06 0.03 -0.04 1.89 1.79 1swcD1 ILE 104 HG12 -0.18 -0.00 -0.18 -0.04 1.49 1.09 1swcD1 ILE 104 HG13 -1.08 -0.03 -0.43 -0.04 1.21 -0.37 1swcD1 ILE 104 HG23 0.23 -0.01 -0.35 -0.04 0.93 0.76 1swcD1 ILE 104 HD13 -1.23 0.01 -0.23 -0.04 0.88 -0.62 1swcD1 ASN 105 H 0.14 0.51 0.28 -0.55 8.53 8.91 1swcD1 ASN 105 HA 0.23 0.16 1.16 -0.75 4.76 5.55 1swcD1 ASN 105 HB2 0.11 -0.03 0.19 -0.04 2.88 3.10 1swcD1 ASN 105 HB3 0.12 0.02 0.05 -0.04 2.79 2.94 1swcD1 ASN 105 HD21 0.07 0.03 -0.05 -0.04 7.03 7.04 1swcD1 ASN 105 HD22 0.07 -0.01 0.01 -0.04 7.74 7.77 1swcD1 THR 106 H 0.28 0.69 0.40 -0.55 8.28 9.10 1swcD1 THR 106 HA 0.16 0.25 1.16 -0.75 4.39 5.21 1swcD1 THR 106 HB 0.29 0.07 -0.07 -0.04 4.32 4.58 1swcD1 THR 106 HG23 0.25 -0.01 -0.50 -0.04 1.22 0.92 1swcD1 GLN 107 H 0.09 0.65 0.46 -0.55 8.47 9.11 1swcD1 GLN 107 HA -0.03 0.18 0.81 -0.75 4.36 4.56 1swcD1 GLN 107 HB2 -0.03 -0.02 0.21 -0.04 2.15 2.27 1swcD1 GLN 107 HB3 -0.12 0.06 0.26 -0.04 2.02 2.17 1swcD1 GLN 107 HG2 0.02 0.10 0.07 -0.04 2.40 2.55 1swcD1 GLN 107 HG3 0.01 -0.02 -0.07 -0.04 2.39 2.27 1swcD1 GLN 107 HE21 -0.10 -0.03 0.01 -0.04 6.97 6.81 1swcD1 GLN 107 HE22 -0.11 0.10 0.06 -0.04 7.69 7.70 1swcD1 TRP 108 H -0.51 0.61 0.32 -0.55 7.97 7.85 1swcD1 TRP 108 HA -0.33 0.34 1.15 -0.75 4.62 5.03 1swcD1 TRP 108 HB2 -0.91 0.06 -0.08 -0.04 3.23 2.26 1swcD1 TRP 108 HB3 -0.83 -0.05 -0.23 -0.04 3.23 2.09 1swcD1 TRP 108 HD1 0.10 -0.04 -0.45 -0.04 7.22 6.79 1swcD1 TRP 108 HE1 -0.02 0.13 -0.32 -0.04 10.20 9.95 1swcD1 TRP 108 HE3 -0.28 0.06 -0.75 -0.04 7.59 6.57 1swcD1 TRP 108 HZ2 -0.09 0.03 -0.10 -0.04 7.44 7.24 1swcD1 TRP 108 HZ3 -0.15 -0.02 -0.31 -0.04 7.13 6.62 1swcD1 TRP 108 HH2 -0.10 0.04 -0.18 -0.04 7.19 6.90 1swcD1 LEU 109 H -0.04 0.59 0.40 -0.55 8.37 8.76 1swcD1 LEU 109 HA 0.05 0.36 1.06 -0.75 4.35 5.06 1swcD1 LEU 109 HB2 -0.04 -0.07 0.17 -0.04 1.64 1.66 1swcD1 LEU 109 HB3 -0.02 0.05 0.03 -0.04 1.64 1.66 1swcD1 LEU 109 HG -0.07 -0.07 -0.20 -0.04 1.64 1.27 1swcD1 LEU 109 HD13 -0.04 -0.01 -0.04 -0.04 0.93 0.80 1swcD1 LEU 109 HD23 -0.09 0.03 0.02 -0.04 0.89 0.82 1swcD1 LEU 110 H 0.21 0.68 0.31 -0.55 8.37 9.02 1swcD1 LEU 110 HA -0.02 0.28 1.15 -0.75 4.35 5.01 1swcD1 LEU 110 HB2 -0.17 -0.04 -0.04 -0.04 1.64 1.35 1swcD1 LEU 110 HB3 0.18 -0.06 0.13 -0.04 1.64 1.84 1swcD1 LEU 110 HG -0.03 0.01 -0.22 -0.04 1.64 1.35 1swcD1 LEU 110 HD13 0.03 0.01 -0.19 -0.04 0.93 0.74 1swcD1 LEU 110 HD23 -0.29 -0.01 -0.11 -0.04 0.89 0.44 1swcD1 THR 111 H 0.01 0.67 0.40 -0.55 8.28 8.81 1swcD1 THR 111 HA -0.01 0.41 1.26 -0.75 4.39 5.30 1swcD1 THR 111 HB -0.00 -0.08 0.10 -0.04 4.32 4.30 1swcD1 THR 111 HG23 -0.01 0.00 -0.12 -0.04 1.22 1.05 1swcD1 SER 112 H -0.02 0.68 0.37 -0.55 8.46 8.95 1swcD1 SER 112 HA 0.03 0.18 1.33 -0.75 4.49 5.27 1swcD1 SER 112 HB2 -0.03 -0.01 0.07 -0.04 3.95 3.94 1swcD1 SER 112 HB3 0.01 0.13 0.17 -0.04 3.93 4.21 1swcD1 GLY 113 H 0.05 0.55 0.30 -0.55 8.43 8.79 1swcD1 GLY 113 HA2 -0.01 0.00 0.58 -0.51 4.01 4.07 1swcD1 GLY 113 HA3 -0.00 -0.02 0.37 -0.51 4.01 3.85 1swcD1 THR 114 H -0.03 0.23 0.23 -0.55 8.28 8.17 1swcD1 THR 114 HA -0.04 0.10 0.61 -0.75 4.39 4.30 1swcD1 THR 114 HB -0.07 -0.12 -0.02 -0.04 4.32 4.06 1swcD1 THR 114 HG23 -0.09 0.09 -0.25 -0.04 1.22 0.93 1swcD1 THR 115 H -0.03 0.13 0.09 -0.55 8.28 7.92 1swcD1 THR 115 HA -0.01 0.17 0.71 -0.75 4.39 4.50 1swcD1 THR 115 HB 0.01 -0.07 0.12 -0.04 4.32 4.34 1swcD1 THR 115 HG23 -0.01 0.04 0.05 -0.04 1.22 1.26 1swcD1 GLU 116 H 0.01 0.18 0.17 -0.55 8.60 8.42 1swcD1 GLU 116 HA 0.02 0.13 0.38 -0.75 4.29 4.08 1swcD1 GLU 116 HB2 0.02 -0.04 0.15 -0.04 2.09 2.18 1swcD1 GLU 116 HB3 0.03 0.06 0.06 -0.04 1.99 2.09 1swcD1 GLU 116 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 1swcD1 GLU 116 HG3 0.01 0.05 0.09 -0.04 2.34 2.44 1swcD1 ALA 117 H 0.04 0.08 -0.11 -0.55 8.40 7.86 1swcD1 ALA 117 HA 0.09 0.09 0.30 -0.75 4.34 4.08 1swcD1 ALA 117 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 1swcD1 ASN 118 H 0.03 0.27 -0.69 -0.55 8.53 7.60 1swcD1 ASN 118 HA -0.00 0.16 0.71 -0.75 4.76 4.87 1swcD1 ASN 118 HB2 -0.05 -0.05 0.06 -0.04 2.88 2.80 1swcD1 ASN 118 HB3 -0.15 0.04 0.13 -0.04 2.79 2.76 1swcD1 ASN 118 HD21 0.01 0.03 -0.03 -0.04 7.03 7.01 1swcD1 ASN 118 HD22 -0.02 -0.07 0.02 -0.04 7.74 7.63 1swcD1 ALA 119 H 0.06 0.52 -0.21 -0.55 8.40 8.23 1swcD1 ALA 119 HA -0.07 0.08 0.28 -0.75 4.34 3.88 1swcD1 ALA 119 HB3 0.03 0.01 0.09 -0.04 1.41 1.50 1swcD1 TRP 120 H 0.20 0.15 -0.34 -0.55 7.97 7.43 1swcD1 TRP 120 HA -0.01 0.08 0.40 -0.75 4.62 4.34 1swcD1 TRP 120 HB2 -0.01 0.01 0.10 -0.04 3.23 3.29 1swcD1 TRP 120 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.24 1swcD1 TRP 120 HD1 -0.00 0.12 0.04 -0.04 7.22 7.33 1swcD1 TRP 120 HE1 -0.00 0.02 0.04 -0.04 10.20 10.21 1swcD1 TRP 120 HE3 -0.01 0.00 -0.13 -0.04 7.59 7.41 1swcD1 TRP 120 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.37 1swcD1 TRP 120 HZ3 -0.01 -0.00 -0.03 -0.04 7.13 7.05 1swcD1 TRP 120 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 1swcD1 LYS 121 H -0.80 0.37 -0.37 -0.55 8.42 7.07 1swcD1 LYS 121 HA -0.39 0.21 0.90 -0.75 4.32 4.28 1swcD1 LYS 121 HB2 -0.64 -0.01 0.16 -0.04 1.87 1.34 1swcD1 LYS 121 HB3 -2.19 -0.05 -0.04 -0.04 1.79 -0.53 1swcD1 LYS 121 HG2 -0.99 -0.00 0.05 -0.04 1.46 0.48 1swcD1 LYS 121 HG3 -0.47 0.05 -0.01 -0.04 1.46 0.99 1swcD1 LYS 121 HD2 -0.31 -0.00 0.04 -0.04 1.69 1.38 1swcD1 LYS 121 HD3 -0.58 -0.02 0.02 -0.04 1.68 1.07 1swcD1 LYS 121 HE2 -0.21 0.00 0.02 -0.04 2.99 2.76 1swcD1 LYS 121 HE3 -0.13 -0.02 0.01 -0.04 2.99 2.81 1swcD1 SER 122 H -0.16 0.40 -0.21 -0.55 8.46 7.95 1swcD1 SER 122 HA -0.13 0.22 0.79 -0.75 4.49 4.61 1swcD1 SER 122 HB2 -0.06 0.15 0.21 -0.04 3.95 4.21 1swcD1 SER 122 HB3 -0.10 -0.05 0.04 -0.04 3.93 3.77 1swcD1 THR 123 H -0.06 0.17 -0.14 -0.55 8.28 7.70 1swcD1 THR 123 HA -0.01 0.46 1.23 -0.75 4.39 5.31 1swcD1 THR 123 HB -0.02 -0.03 0.12 -0.04 4.32 4.35 1swcD1 THR 123 HG23 -0.01 0.01 -0.16 -0.04 1.22 1.02 1swcD1 LEU 124 H 0.04 0.54 0.37 -0.55 8.37 8.77 1swcD1 LEU 124 HA -0.01 0.12 0.78 -0.75 4.35 4.48 1swcD1 LEU 124 HB2 0.26 -0.07 0.13 -0.04 1.64 1.92 1swcD1 LEU 124 HB3 0.21 0.03 0.02 -0.04 1.64 1.85 1swcD1 LEU 124 HG 0.01 0.04 -0.07 -0.04 1.64 1.58 1swcD1 LEU 124 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.89 1swcD1 LEU 124 HD23 0.01 0.01 0.02 -0.04 0.89 0.89 1swcD1 VAL 125 H -0.17 0.21 0.25 -0.55 8.24 7.98 1swcD1 VAL 125 HA -0.43 0.35 1.10 -0.75 4.13 4.40 1swcD1 VAL 125 HB -0.17 0.01 0.03 -0.04 2.12 1.95 1swcD1 VAL 125 HG13 -0.16 -0.01 0.05 -0.04 0.97 0.80 1swcD1 VAL 125 HG23 -0.28 0.02 0.07 -0.04 0.95 0.72 1swcD1 GLY 126 H -1.31 0.56 0.40 -0.55 8.43 7.55 1swcD1 GLY 126 HA2 -0.62 0.11 0.54 -0.51 4.01 3.53 1swcD1 GLY 126 HA3 -1.71 0.02 0.37 -0.51 4.01 2.18 1swcD1 HIS 127 H -0.54 0.27 0.24 -0.55 8.41 7.83 1swcD1 HIS 127 HA -0.10 0.12 0.79 -0.75 4.63 4.69 1swcD1 HIS 127 HB2 0.02 0.12 0.17 -0.04 3.26 3.54 1swcD1 HIS 127 HB3 -0.12 0.03 0.06 -0.04 3.20 3.12 1swcD1 HIS 127 HD2 -0.15 -0.01 -0.05 -0.04 6.97 6.71 1swcD1 HIS 127 HE1 0.02 -0.00 -0.00 -0.04 7.75 7.72 1swcD1 ASP 128 H 0.37 0.59 0.21 -0.55 8.40 9.03 1swcD1 ASP 128 HA 0.18 0.11 0.92 -0.75 4.63 5.08 1swcD1 ASP 128 HB2 0.82 -0.03 -0.17 -0.04 2.71 3.28 1swcD1 ASP 128 HB3 0.21 0.04 -0.25 -0.04 2.70 2.65 1swcD1 THR 129 H 0.02 0.12 0.22 -0.55 8.28 8.09 1swcD1 THR 129 HA 0.20 0.31 1.17 -0.75 4.39 5.32 1swcD1 THR 129 HB 0.10 -0.06 0.14 -0.04 4.32 4.46 1swcD1 THR 129 HG23 0.16 0.02 -0.10 -0.04 1.22 1.26 1swcD1 PHE 130 H 0.41 0.71 0.34 -0.55 8.34 9.24 1swcD1 PHE 130 HA 0.28 0.33 1.07 -0.75 4.62 5.54 1swcD1 PHE 130 HB2 0.15 -0.03 0.06 -0.04 3.15 3.28 1swcD1 PHE 130 HB3 0.33 0.03 -0.18 -0.04 3.06 3.20 1swcD1 PHE 130 HD2 0.30 0.09 -0.43 -0.04 7.28 7.20 1swcD1 PHE 130 HE2 0.36 -0.00 -0.33 -0.04 7.38 7.37 1swcD1 PHE 130 HZ 0.39 -0.01 -0.25 -0.04 7.32 7.41 1swcD1 THR 131 H 0.43 0.77 0.42 -0.55 8.28 9.35 1swcD1 THR 131 HA 0.47 0.28 0.92 -0.75 4.39 5.30 1swcD1 THR 131 HB 0.17 -0.02 0.12 -0.04 4.32 4.55 1swcD1 THR 131 HG23 0.20 0.01 -0.19 -0.04 1.22 1.20 1swcD1 LYS 132 H -0.11 0.27 0.05 -0.55 8.42 8.08 1swcD1 LYS 132 HA -1.11 0.26 0.49 -0.75 4.32 3.20 1swcD1 LYS 132 HB2 -1.46 -0.01 -0.06 -0.04 1.87 0.30 1swcD1 LYS 132 HB3 -0.47 -0.01 0.08 -0.04 1.79 1.35 1swcD1 LYS 132 HG2 -0.59 -0.07 0.06 -0.04 1.46 0.82 1swcD1 LYS 132 HG3 -1.44 0.13 -0.02 -0.04 1.46 0.08 1swcD1 LYS 132 HD2 -1.14 -0.05 -0.10 -0.04 1.69 0.36 1swcD1 LYS 132 HD3 -0.35 -0.07 -0.00 -0.04 1.68 1.22 1swcD1 LYS 132 HE2 -0.57 -0.24 -0.05 -0.04 2.99 2.09 1swcD1 LYS 132 HE3 -0.22 0.12 -0.30 -0.04 2.99 2.54