============================================================================= 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 30.167 2.665 34.782 -99.200 -91.000 TRP6 6 1.020 31.273 1.440 33.101 -99.200 -91.000 TYR 7 0.840 34.289 9.419 35.910 -99.200 -91.000 PHE 14 1.000 25.252 4.932 35.125 -99.200 -91.000 TYR 28 0.840 23.736 10.868 34.306 -99.200 -91.000 TYR 39 0.840 19.608 16.330 39.155 -99.200 -91.000 TYR 45 0.840 21.921 -5.917 36.242 -99.200 -91.000 TRP 60 1.040 20.772 5.548 33.547 -99.200 -91.000 TRP6 60 1.020 22.362 4.508 32.179 -99.200 -91.000 PHE 64 1.000 18.684 15.065 34.507 -99.200 -91.000 TYR 68 0.840 21.907 21.304 45.659 -99.200 -91.000 HIS 72 0.900 8.986 21.850 36.293 -99.200 -91.000 TRP 77 1.040 21.642 8.160 29.487 -99.200 -91.000 TRP6 77 1.020 20.685 9.499 31.166 -99.200 -91.000 TYR 81 0.840 29.674 -4.138 31.658 -99.200 -91.000 TRP 93 1.040 21.227 10.923 25.623 -99.200 -91.000 TRP6 93 1.020 20.167 12.948 25.026 -99.200 -91.000 TRP 105 1.040 5.590 21.072 17.701 -99.200 -91.000 TRP6 105 1.020 7.651 21.622 16.716 -99.200 -91.000 HIS 112 0.900 25.384 9.813 19.706 -99.200 -91.000 PHE 115 1.000 27.076 7.085 30.531 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1swkA1 GLY 16 HA2 0.07 -0.00 0.17 -0.51 4.01 3.74 1swkA1 GLY 16 HA3 0.01 -0.07 0.12 -0.51 4.01 3.55 1swkA1 ILE 17 H -0.37 0.09 0.03 -0.55 8.25 7.46 1swkA1 ILE 17 HA -0.26 0.07 0.41 -0.75 4.18 3.64 1swkA1 ILE 17 HB -0.48 -0.04 0.03 -0.04 1.89 1.37 1swkA1 ILE 17 HG12 -0.65 -0.01 -0.10 -0.04 1.49 0.68 1swkA1 ILE 17 HG13 -1.02 -0.02 -0.07 -0.04 1.21 0.06 1swkA1 ILE 17 HG23 -0.39 -0.01 -0.32 -0.04 0.93 0.16 1swkA1 ILE 17 HD13 -0.42 0.00 -0.12 -0.04 0.88 0.31 1swkA1 THR 18 H -0.16 0.03 -0.14 -0.55 8.28 7.46 1swkA1 THR 18 HA -0.15 0.09 0.38 -0.75 4.39 3.95 1swkA1 THR 18 HB -0.09 0.06 0.10 -0.04 4.32 4.34 1swkA1 THR 18 HG23 -0.10 0.02 -0.06 -0.04 1.22 1.03 1swkA1 GLY 19 H -0.15 0.41 0.39 -0.55 8.43 8.52 1swkA1 GLY 19 HA2 -0.19 -0.05 0.28 -0.51 4.01 3.54 1swkA1 GLY 19 HA3 -0.31 0.21 0.65 -0.51 4.01 4.05 1swkA1 THR 20 H -0.35 0.16 0.19 -0.55 8.28 7.72 1swkA1 THR 20 HA -0.28 0.22 1.09 -0.75 4.39 4.66 1swkA1 THR 20 HB -0.21 -0.04 0.17 -0.04 4.32 4.21 1swkA1 THR 20 HG23 -0.45 0.00 -0.10 -0.04 1.22 0.63 1swkA1 TRP 21 H -0.15 0.83 0.41 -0.55 7.97 8.52 1swkA1 TRP 21 HA -0.06 0.29 1.03 -0.75 4.62 5.13 1swkA1 TRP 21 HB2 0.09 -0.08 -0.03 -0.04 3.23 3.18 1swkA1 TRP 21 HB3 0.28 -0.06 -0.07 -0.04 3.23 3.33 1swkA1 TRP 21 HD1 -0.57 0.04 -0.36 -0.04 7.22 6.29 1swkA1 TRP 21 HE1 -0.28 0.64 -0.18 -0.04 10.20 10.34 1swkA1 TRP 21 HE3 0.23 -0.05 -0.59 -0.04 7.59 7.14 1swkA1 TRP 21 HZ2 0.03 0.20 -0.13 -0.04 7.44 7.50 1swkA1 TRP 21 HZ3 0.18 0.15 -0.42 -0.04 7.13 7.00 1swkA1 TRP 21 HH2 0.35 -0.06 -0.30 -0.04 7.19 7.15 1swkA1 TYR 22 H 0.52 0.69 0.41 -0.55 8.29 9.37 1swkA1 TYR 22 HA 0.22 0.36 1.13 -0.75 4.56 5.52 1swkA1 TYR 22 HB2 0.10 -0.01 0.04 -0.04 3.06 3.14 1swkA1 TYR 22 HB3 0.07 0.05 0.05 -0.04 2.98 3.12 1swkA1 TYR 22 HD2 0.04 0.11 -0.08 -0.04 7.15 7.19 1swkA1 TYR 22 HE2 -0.04 -0.03 -0.09 -0.04 6.85 6.65 1swkA1 ASN 23 H 0.13 0.36 0.21 -0.55 8.53 8.68 1swkA1 ASN 23 HA -0.13 0.53 1.20 -0.75 4.76 5.60 1swkA1 ASN 23 HB2 -0.40 -0.09 0.14 -0.04 2.88 2.49 1swkA1 ASN 23 HB3 -1.31 0.05 -0.15 -0.04 2.79 1.34 1swkA1 ASN 23 HD21 0.20 -0.00 -0.08 -0.04 7.03 7.10 1swkA1 ASN 23 HD22 -0.04 0.06 -0.12 -0.04 7.74 7.60 1swkA1 GLN 24 H -0.05 0.19 0.27 -0.55 8.47 8.33 1swkA1 GLN 24 HA 0.03 0.15 0.34 -0.75 4.36 4.14 1swkA1 GLN 24 HB2 0.04 0.06 0.15 -0.04 2.15 2.36 1swkA1 GLN 24 HB3 0.03 0.05 0.22 -0.04 2.02 2.28 1swkA1 GLN 24 HG2 0.04 0.04 -0.27 -0.04 2.40 2.16 1swkA1 GLN 24 HG3 0.04 0.06 0.03 -0.04 2.39 2.48 1swkA1 GLN 24 HE21 0.13 0.03 0.18 -0.04 6.97 7.28 1swkA1 GLN 24 HE22 0.06 0.03 0.05 -0.04 7.69 7.79 1swkA1 LEU 25 H 0.02 -0.05 -0.31 -0.55 8.37 7.50 1swkA1 LEU 25 HA 0.04 0.25 0.77 -0.75 4.35 4.65 1swkA1 LEU 25 HB2 0.07 -0.14 -0.03 -0.04 1.64 1.50 1swkA1 LEU 25 HB3 0.05 0.03 0.02 -0.04 1.64 1.70 1swkA1 LEU 25 HG 0.06 -0.05 -0.07 -0.04 1.64 1.54 1swkA1 LEU 25 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 1swkA1 LEU 25 HD23 0.04 0.04 -0.02 -0.04 0.89 0.91 1swkA1 GLY 26 H 0.05 0.45 -0.24 -0.55 8.43 8.16 1swkA1 GLY 26 HA2 0.08 0.11 0.29 -0.51 4.01 3.97 1swkA1 GLY 26 HA3 0.05 0.15 0.63 -0.51 4.01 4.34 1swkA1 SER 27 H 0.07 -0.13 -0.15 -0.55 8.46 7.71 1swkA1 SER 27 HA 0.03 0.21 0.63 -0.75 4.49 4.61 1swkA1 SER 27 HB2 0.06 -0.07 -0.08 -0.04 3.95 3.82 1swkA1 SER 27 HB3 -0.07 0.26 0.14 -0.04 3.93 4.22 1swkA1 THR 28 H -0.15 0.58 0.32 -0.55 8.28 8.49 1swkA1 THR 28 HA -0.11 0.33 1.03 -0.75 4.39 4.89 1swkA1 THR 28 HB -0.06 -0.07 0.15 -0.04 4.32 4.30 1swkA1 THR 28 HG23 -0.19 -0.01 -0.23 -0.04 1.22 0.75 1swkA1 PHE 29 H -0.04 0.91 0.33 -0.55 8.34 8.98 1swkA1 PHE 29 HA -0.35 0.18 0.93 -0.75 4.62 4.63 1swkA1 PHE 29 HB2 -0.31 -0.06 -0.20 -0.04 3.15 2.54 1swkA1 PHE 29 HB3 -0.18 0.01 0.02 -0.04 3.06 2.87 1swkA1 PHE 29 HD2 -0.68 0.03 -0.18 -0.04 7.28 6.41 1swkA1 PHE 29 HE2 -1.33 -0.01 -0.29 -0.04 7.38 5.72 1swkA1 PHE 29 HZ -1.56 -0.02 -0.29 -0.04 7.32 5.41 1swkA1 ILE 30 H -0.16 0.57 0.30 -0.55 8.25 8.41 1swkA1 ILE 30 HA -0.31 0.32 1.24 -0.75 4.18 4.67 1swkA1 ILE 30 HB -0.15 -0.07 0.22 -0.04 1.89 1.85 1swkA1 ILE 30 HG12 -0.16 0.01 -0.02 -0.04 1.49 1.28 1swkA1 ILE 30 HG13 -0.19 -0.05 -0.35 -0.04 1.21 0.58 1swkA1 ILE 30 HG23 -0.16 -0.00 -0.11 -0.04 0.93 0.62 1swkA1 ILE 30 HD13 -0.08 -0.00 -0.07 -0.04 0.88 0.68 1swkA1 VAL 31 H -0.40 0.65 0.31 -0.55 8.24 8.26 1swkA1 VAL 31 HA -0.32 0.28 1.28 -0.75 4.13 4.62 1swkA1 VAL 31 HB -1.13 -0.05 -0.43 -0.04 2.12 0.47 1swkA1 VAL 31 HG13 -0.75 -0.01 -0.23 -0.04 0.97 -0.06 1swkA1 VAL 31 HG23 -0.31 -0.02 -0.29 -0.04 0.95 0.29 1swkA1 THR 32 H -0.17 1.05 0.43 -0.55 8.28 9.03 1swkA1 THR 32 HA -0.15 0.10 0.92 -0.75 4.39 4.51 1swkA1 THR 32 HB -0.08 -0.05 0.11 -0.04 4.32 4.26 1swkA1 THR 32 HG23 -0.06 0.01 -0.11 -0.04 1.22 1.02 1swkA1 ALA 33 H -0.17 0.15 0.05 -0.55 8.40 7.87 1swkA1 ALA 33 HA -0.13 0.26 0.85 -0.75 4.34 4.57 1swkA1 ALA 33 HB3 -0.51 0.00 0.01 -0.04 1.41 0.87 1swkA1 GLY 34 H 0.16 1.01 0.30 -0.55 8.43 9.36 1swkA1 GLY 34 HA2 0.04 0.14 0.54 -0.51 4.01 4.22 1swkA1 GLY 34 HA3 0.06 -0.06 0.33 -0.51 4.01 3.84 1swkA1 ALA 35 H 0.04 0.15 0.18 -0.55 8.40 8.23 1swkA1 ALA 35 HA 0.06 0.18 0.44 -0.75 4.34 4.26 1swkA1 ALA 35 HB3 0.02 0.02 0.13 -0.04 1.41 1.53 1swkA1 ASP 36 H 0.02 0.01 -0.13 -0.55 8.40 7.75 1swkA1 ASP 36 HA -0.03 0.13 0.40 -0.75 4.63 4.38 1swkA1 ASP 36 HB2 -0.01 0.06 0.02 -0.04 2.71 2.74 1swkA1 ASP 36 HB3 -0.00 0.04 0.10 -0.04 2.70 2.79 1swkA1 GLY 37 H -0.06 0.38 -0.59 -0.55 8.43 7.61 1swkA1 GLY 37 HA2 -1.03 0.09 0.31 -0.51 4.01 2.87 1swkA1 GLY 37 HA3 -0.32 0.18 0.94 -0.51 4.01 4.30 1swkA1 ALA 38 H 0.06 -0.11 -0.13 -0.55 8.40 7.68 1swkA1 ALA 38 HA 0.10 0.29 0.77 -0.75 4.34 4.74 1swkA1 ALA 38 HB3 0.05 -0.00 0.03 -0.04 1.41 1.45 1swkA1 LEU 39 H 0.12 0.56 0.18 -0.55 8.37 8.69 1swkA1 LEU 39 HA -0.01 0.26 0.91 -0.75 4.35 4.75 1swkA1 LEU 39 HB2 0.15 -0.07 -0.26 -0.04 1.64 1.42 1swkA1 LEU 39 HB3 0.04 -0.03 -0.15 -0.04 1.64 1.46 1swkA1 LEU 39 HG -0.11 0.00 -0.23 -0.04 1.64 1.25 1swkA1 LEU 39 HD13 -0.23 0.01 -0.26 -0.04 0.93 0.42 1swkA1 LEU 39 HD23 0.19 0.00 -0.29 -0.04 0.89 0.75 1swkA1 THR 40 H -0.07 0.70 0.34 -0.55 8.28 8.70 1swkA1 THR 40 HA -0.01 0.27 0.74 -0.75 4.39 4.64 1swkA1 THR 40 HB -0.01 0.03 0.25 -0.04 4.32 4.54 1swkA1 THR 40 HG23 0.01 -0.00 -0.11 -0.04 1.22 1.07 1swkA1 GLY 41 H -0.03 0.45 0.33 -0.55 8.43 8.63 1swkA1 GLY 41 HA2 -0.09 -0.02 0.32 -0.51 4.01 3.72 1swkA1 GLY 41 HA3 -0.15 0.37 0.91 -0.51 4.01 4.63 1swkA1 THR 42 H -0.08 0.57 0.40 -0.55 8.28 8.63 1swkA1 THR 42 HA 0.06 0.35 1.04 -0.75 4.39 5.09 1swkA1 THR 42 HB -0.03 -0.05 -0.05 -0.04 4.32 4.15 1swkA1 THR 42 HG23 -0.00 -0.03 -0.18 -0.04 1.22 0.96 1swkA1 TYR 43 H 0.22 0.65 0.42 -0.55 8.29 9.04 1swkA1 TYR 43 HA 0.07 0.31 1.12 -0.75 4.56 5.30 1swkA1 TYR 43 HB2 -0.00 -0.00 -0.22 -0.04 3.06 2.79 1swkA1 TYR 43 HB3 0.09 -0.03 -0.07 -0.04 2.98 2.93 1swkA1 TYR 43 HD2 -0.03 -0.02 -0.31 -0.04 7.15 6.75 1swkA1 TYR 43 HE2 -0.14 -0.04 -0.26 -0.04 6.85 6.37 1swkA1 GLU 44 H -0.33 0.62 0.23 -0.55 8.60 8.57 1swkA1 GLU 44 HA 0.30 0.29 0.90 -0.75 4.29 5.03 1swkA1 GLU 44 HB2 0.03 -0.05 -0.16 -0.04 2.09 1.88 1swkA1 GLU 44 HB3 -0.01 -0.06 0.13 -0.04 1.99 2.00 1swkA1 GLU 44 HG2 0.08 0.11 -0.28 -0.04 2.34 2.20 1swkA1 GLU 44 HG3 0.10 0.17 -0.31 -0.04 2.34 2.26 1swkA1 SER 45 H 0.36 0.25 -0.02 -0.55 8.46 8.51 1swkA1 SER 45 HA 0.19 -0.01 0.69 -0.75 4.49 4.61 1swkA1 SER 45 HB2 0.30 -0.04 -0.05 -0.04 3.95 4.11 1swkA1 SER 45 HB3 0.04 0.14 -0.06 -0.04 3.93 4.01 1swkA1 ALA 46 H 0.07 0.05 0.06 -0.55 8.40 8.04 1swkA1 ALA 46 HA 0.04 0.15 0.51 -0.75 4.34 4.29 1swkA1 ALA 46 HB3 0.04 0.02 -0.12 -0.04 1.41 1.31 1swkA1 VAL 47 H 0.01 0.11 -0.15 -0.55 8.24 7.67 1swkA1 VAL 47 HA -0.02 0.19 0.70 -0.75 4.13 4.25 1swkA1 VAL 47 HB -0.03 -0.02 0.05 -0.04 2.12 2.09 1swkA1 VAL 47 HG13 0.01 0.01 -0.18 -0.04 0.97 0.77 1swkA1 VAL 47 HG23 -0.04 -0.03 -0.21 -0.04 0.95 0.62 1swkA1 GLY 48 H -0.05 0.13 0.09 -0.55 8.43 8.06 1swkA1 GLY 48 HA2 -0.09 0.05 0.28 -0.51 4.01 3.74 1swkA1 GLY 48 HA3 -0.18 0.08 0.39 -0.51 4.01 3.79 1swkA1 ASN 49 H -0.15 0.14 0.04 -0.55 8.53 8.01 1swkA1 ASN 49 HA -0.04 0.17 0.63 -0.75 4.76 4.77 1swkA1 ASN 49 HB2 -0.05 0.00 0.06 -0.04 2.88 2.85 1swkA1 ASN 49 HB3 -0.08 -0.01 0.20 -0.04 2.79 2.86 1swkA1 ASN 49 HD21 -0.02 0.02 -0.05 -0.04 7.03 6.93 1swkA1 ASN 49 HD22 -0.03 0.04 0.07 -0.04 7.74 7.77 1swkA1 ALA 50 H -0.02 0.58 -0.12 -0.55 8.40 8.29 1swkA1 ALA 50 HA 0.20 0.04 0.63 -0.75 4.34 4.46 1swkA1 ALA 50 HB3 -0.02 0.03 -0.24 -0.04 1.41 1.15 1swkA1 GLU 51 H 0.22 0.18 0.06 -0.55 8.60 8.53 1swkA1 GLU 51 HA 0.01 0.12 0.52 -0.75 4.29 4.19 1swkA1 GLU 51 HB2 -0.11 0.01 0.11 -0.04 2.09 2.06 1swkA1 GLU 51 HB3 -0.01 0.00 -0.12 -0.04 1.99 1.82 1swkA1 GLU 51 HG2 -0.06 -0.08 -0.08 -0.04 2.34 2.08 1swkA1 GLU 51 HG3 -0.62 -0.02 -0.18 -0.04 2.34 1.48 1swkA1 SER 52 H -0.09 0.12 0.07 -0.55 8.46 8.02 1swkA1 SER 52 HA -0.13 -0.00 0.33 -0.75 4.49 3.93 1swkA1 SER 52 HB2 -0.84 -0.09 -0.46 -0.04 3.95 2.53 1swkA1 SER 52 HB3 -0.20 0.16 0.17 -0.04 3.93 4.02 1swkA1 ARG 53 H -0.07 0.04 0.18 -0.55 8.46 8.06 1swkA1 ARG 53 HA 0.11 0.26 0.59 -0.75 4.34 4.54 1swkA1 ARG 53 HB2 -0.01 -0.02 -0.01 -0.04 1.90 1.82 1swkA1 ARG 53 HB3 0.03 -0.00 -0.01 -0.04 1.80 1.77 1swkA1 ARG 53 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.56 1swkA1 ARG 53 HG3 -0.01 -0.02 0.08 -0.04 1.67 1.67 1swkA1 ARG 53 HD2 -0.01 0.03 -0.09 -0.04 3.22 3.11 1swkA1 ARG 53 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.13 1swkA1 TYR 54 H 0.27 0.51 0.44 -0.55 8.29 8.95 1swkA1 TYR 54 HA 0.06 0.13 0.93 -0.75 4.56 4.93 1swkA1 TYR 54 HB2 0.06 -0.04 0.08 -0.04 3.06 3.12 1swkA1 TYR 54 HB3 -0.09 0.11 0.04 -0.04 2.98 3.00 1swkA1 TYR 54 HD2 0.15 0.13 -0.01 -0.04 7.15 7.38 1swkA1 TYR 54 HE2 0.19 -0.05 -0.34 -0.04 6.85 6.61 1swkA1 VAL 55 H 0.11 0.18 0.27 -0.55 8.24 8.25 1swkA1 VAL 55 HA 0.05 0.17 0.70 -0.75 4.13 4.30 1swkA1 VAL 55 HB 0.06 -0.00 0.27 -0.04 2.12 2.40 1swkA1 VAL 55 HG13 0.04 -0.00 -0.08 -0.04 0.97 0.88 1swkA1 VAL 55 HG23 0.03 0.00 0.13 -0.04 0.95 1.07 1swkA1 LEU 56 H 0.04 0.54 0.34 -0.55 8.37 8.75 1swkA1 LEU 56 HA 0.09 0.34 1.10 -0.75 4.35 5.12 1swkA1 LEU 56 HB2 0.18 0.04 -0.10 -0.04 1.64 1.72 1swkA1 LEU 56 HB3 0.10 -0.03 -0.24 -0.04 1.64 1.43 1swkA1 LEU 56 HG 0.00 -0.06 -0.45 -0.04 1.64 1.09 1swkA1 LEU 56 HD13 -0.09 -0.00 -0.55 -0.04 0.93 0.25 1swkA1 LEU 56 HD23 -0.00 -0.00 -0.43 -0.04 0.89 0.42 1swkA1 THR 57 H 0.13 0.48 0.35 -0.55 8.28 8.69 1swkA1 THR 57 HA 0.08 0.24 0.69 -0.75 4.39 4.64 1swkA1 THR 57 HB 0.05 0.00 -0.01 -0.04 4.32 4.32 1swkA1 THR 57 HG23 0.07 -0.01 -0.01 -0.04 1.22 1.22 1swkA1 GLY 58 H 0.12 0.51 0.38 -0.55 8.43 8.89 1swkA1 GLY 58 HA2 0.17 0.05 0.68 -0.51 4.01 4.40 1swkA1 GLY 58 HA3 0.28 0.17 0.63 -0.51 4.01 4.58 1swkA1 ARG 59 H 0.20 0.57 0.44 -0.55 8.46 9.12 1swkA1 ARG 59 HA 0.16 0.28 0.95 -0.75 4.34 4.98 1swkA1 ARG 59 HB2 0.08 -0.07 -0.03 -0.04 1.90 1.83 1swkA1 ARG 59 HB3 0.03 0.08 0.16 -0.04 1.80 2.03 1swkA1 ARG 59 HG2 0.08 -0.15 -0.49 -0.04 1.67 1.06 1swkA1 ARG 59 HG3 0.04 -0.02 -0.09 -0.04 1.67 1.56 1swkA1 ARG 59 HD2 0.06 0.15 0.12 -0.04 3.22 3.51 1swkA1 ARG 59 HD3 0.04 -0.06 -0.06 -0.04 3.22 3.09 1swkA1 TYR 60 H -0.04 0.60 0.35 -0.55 8.29 8.64 1swkA1 TYR 60 HA 0.06 0.17 0.83 -0.75 4.56 4.87 1swkA1 TYR 60 HB2 0.04 0.08 0.02 -0.04 3.06 3.16 1swkA1 TYR 60 HB3 0.05 -0.02 -0.26 -0.04 2.98 2.70 1swkA1 TYR 60 HD2 0.01 0.06 -0.45 -0.04 7.15 6.73 1swkA1 TYR 60 HE2 -0.01 0.04 -0.21 -0.04 6.85 6.62 1swkA1 ASP 61 H 0.14 0.71 0.28 -0.55 8.40 8.98 1swkA1 ASP 61 HA -0.06 0.04 0.53 -0.75 4.63 4.39 1swkA1 ASP 61 HB2 0.05 0.02 0.21 -0.04 2.71 2.95 1swkA1 ASP 61 HB3 0.10 -0.05 0.28 -0.04 2.70 2.99 1swkA1 SER 62 H -0.22 0.21 0.26 -0.55 8.46 8.17 1swkA1 SER 62 HA -0.03 0.10 0.36 -0.75 4.49 4.17 1swkA1 SER 62 HB2 -0.09 0.03 0.18 -0.04 3.95 4.03 1swkA1 SER 62 HB3 -0.44 -0.01 0.08 -0.04 3.93 3.53 1swkA1 ALA 63 H -0.00 -0.04 -0.71 -0.55 8.40 7.10 1swkA1 ALA 63 HA 0.03 0.17 0.60 -0.75 4.34 4.39 1swkA1 ALA 63 HB3 0.00 0.00 0.01 -0.04 1.41 1.38 1swkA1 PRO 64 HA 0.05 -0.04 0.40 -0.51 4.44 4.34 1swkA1 PRO 64 HB2 0.08 0.20 0.00 -0.04 2.28 2.51 1swkA1 PRO 64 HB3 0.10 -0.07 0.15 -0.04 2.02 2.16 1swkA1 PRO 64 HG2 0.08 0.06 -0.01 -0.04 2.03 2.12 1swkA1 PRO 64 HG3 0.13 0.01 0.02 -0.04 2.03 2.16 1swkA1 PRO 64 HD2 0.07 0.13 -0.02 -0.04 3.68 3.82 1swkA1 PRO 64 HD3 0.10 0.30 -0.05 -0.04 3.65 3.96 1swkA1 ALA 65 H 0.04 0.07 0.18 -0.55 8.40 8.14 1swkA1 ALA 65 HA 0.03 0.10 0.53 -0.75 4.34 4.24 1swkA1 ALA 65 HB3 0.03 -0.02 0.16 -0.04 1.41 1.54 1swkA1 THR 66 H 0.02 0.13 0.20 -0.55 8.28 8.09 1swkA1 THR 66 HA 0.03 0.28 0.73 -0.75 4.39 4.68 1swkA1 THR 66 HB 0.03 0.08 0.06 -0.04 4.32 4.44 1swkA1 THR 66 HG23 0.02 -0.01 -0.03 -0.04 1.22 1.16 1swkA1 ASP 67 H 0.02 -0.01 -0.18 -0.55 8.40 7.69 1swkA1 ASP 67 HA 0.02 0.14 0.34 -0.75 4.63 4.37 1swkA1 ASP 67 HB2 0.02 0.07 0.11 -0.04 2.71 2.86 1swkA1 ASP 67 HB3 0.02 0.00 0.09 -0.04 2.70 2.77 1swkA1 GLY 68 H 0.03 0.17 -0.71 -0.55 8.43 7.37 1swkA1 GLY 68 HA2 0.02 0.04 0.22 -0.51 4.01 3.78 1swkA1 GLY 68 HA3 0.02 0.16 0.72 -0.51 4.01 4.39 1swkA1 SER 69 H 0.03 -0.11 -0.28 -0.55 8.46 7.55 1swkA1 SER 69 HA 0.02 0.10 0.66 -0.75 4.49 4.52 1swkA1 SER 69 HB2 0.03 -0.09 0.03 -0.04 3.95 3.89 1swkA1 SER 69 HB3 0.03 0.07 0.05 -0.04 3.93 4.05 1swkA1 GLY 70 H 0.03 0.04 0.11 -0.55 8.43 8.06 1swkA1 GLY 70 HA2 0.04 0.15 0.57 -0.51 4.01 4.26 1swkA1 GLY 70 HA3 0.04 0.01 0.34 -0.51 4.01 3.89 1swkA1 THR 71 H 0.15 0.63 0.36 -0.55 8.28 8.87 1swkA1 THR 71 HA 0.13 0.11 0.97 -0.75 4.39 4.84 1swkA1 THR 71 HB 0.30 -0.11 0.21 -0.04 4.32 4.68 1swkA1 THR 71 HG23 0.23 0.03 -0.05 -0.04 1.22 1.39 1swkA1 ALA 72 H 0.10 0.11 0.25 -0.55 8.40 8.31 1swkA1 ALA 72 HA 0.10 0.26 0.62 -0.75 4.34 4.57 1swkA1 ALA 72 HB3 0.07 -0.01 0.13 -0.04 1.41 1.56 1swkA1 LEU 73 H 0.12 0.64 0.45 -0.55 8.37 9.04 1swkA1 LEU 73 HA 0.18 0.16 0.80 -0.75 4.35 4.73 1swkA1 LEU 73 HB2 0.26 0.09 0.12 -0.04 1.64 2.07 1swkA1 LEU 73 HB3 0.22 0.00 -0.11 -0.04 1.64 1.71 1swkA1 LEU 73 HG 0.29 -0.04 -0.38 -0.04 1.64 1.47 1swkA1 LEU 73 HD13 0.10 -0.01 -0.23 -0.04 0.93 0.75 1swkA1 LEU 73 HD23 0.16 0.03 -0.20 -0.04 0.89 0.84 1swkA1 GLY 74 H 0.23 0.61 0.43 -0.55 8.43 9.16 1swkA1 GLY 74 HA2 0.01 0.25 0.70 -0.51 4.01 4.46 1swkA1 GLY 74 HA3 0.05 -0.00 0.50 -0.51 4.01 4.06 1swkA1 TRP 75 H -0.26 0.48 0.39 -0.55 7.97 8.03 1swkA1 TRP 75 HA 0.06 0.14 0.72 -0.75 4.62 4.79 1swkA1 TRP 75 HB2 0.03 0.04 -0.19 -0.04 3.23 3.06 1swkA1 TRP 75 HB3 0.03 0.02 -0.23 -0.04 3.23 3.01 1swkA1 TRP 75 HD1 -0.15 0.07 -0.45 -0.04 7.22 6.65 1swkA1 TRP 75 HE1 -2.06 -0.02 -0.27 -0.04 10.20 7.81 1swkA1 TRP 75 HE3 -0.07 -0.02 -0.44 -0.04 7.59 7.02 1swkA1 TRP 75 HZ2 -2.10 -0.03 -0.25 -0.04 7.44 5.03 1swkA1 TRP 75 HZ3 -0.26 0.02 -0.33 -0.04 7.13 6.52 1swkA1 TRP 75 HH2 -1.04 0.02 -0.28 -0.04 7.19 5.85 1swkA1 THR 76 H 0.29 0.74 0.41 -0.55 8.28 9.17 1swkA1 THR 76 HA 0.12 0.30 1.15 -0.75 4.39 5.20 1swkA1 THR 76 HB 0.08 -0.02 0.10 -0.04 4.32 4.44 1swkA1 THR 76 HG23 0.01 0.00 -0.10 -0.04 1.22 1.10 1swkA1 VAL 77 H 0.07 0.60 0.33 -0.55 8.24 8.69 1swkA1 VAL 77 HA -0.04 0.27 0.85 -0.75 4.13 4.46 1swkA1 VAL 77 HB -0.21 -0.09 0.05 -0.04 2.12 1.83 1swkA1 VAL 77 HG13 -0.99 0.01 -0.36 -0.04 0.97 -0.41 1swkA1 VAL 77 HG23 0.04 0.02 -0.28 -0.04 0.95 0.68 1swkA1 ALA 78 H -0.07 0.24 0.19 -0.55 8.40 8.22 1swkA1 ALA 78 HA -0.05 0.18 1.01 -0.75 4.34 4.73 1swkA1 ALA 78 HB3 0.01 0.01 0.18 -0.04 1.41 1.57 1swkA1 PHE 79 H 0.08 0.68 0.25 -0.55 8.34 8.79 1swkA1 PHE 79 HA -0.36 0.15 0.53 -0.75 4.62 4.19 1swkA1 PHE 79 HB2 -0.15 -0.01 0.12 -0.04 3.15 3.08 1swkA1 PHE 79 HB3 -0.24 0.04 0.17 -0.04 3.06 2.98 1swkA1 PHE 79 HD2 -0.82 0.02 -0.15 -0.04 7.28 6.29 1swkA1 PHE 79 HE2 -0.19 -0.03 -0.15 -0.04 7.38 6.97 1swkA1 PHE 79 HZ 0.05 -0.04 -0.18 -0.04 7.32 7.11 1swkA1 LYS 80 H 0.19 0.68 0.03 -0.55 8.42 8.78 1swkA1 LYS 80 HA 0.21 0.24 1.14 -0.75 4.32 5.16 1swkA1 LYS 80 HB2 0.08 -0.11 0.05 -0.04 1.87 1.85 1swkA1 LYS 80 HB3 0.10 -0.02 0.08 -0.04 1.79 1.91 1swkA1 LYS 80 HG2 0.08 0.11 -0.32 -0.04 1.46 1.29 1swkA1 LYS 80 HG3 0.06 0.01 0.05 -0.04 1.46 1.53 1swkA1 LYS 80 HD2 0.07 -0.05 -0.01 -0.04 1.69 1.66 1swkA1 LYS 80 HD3 0.06 -0.02 -0.05 -0.04 1.68 1.63 1swkA1 LYS 80 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.97 1swkA1 LYS 80 HE3 0.04 -0.02 -0.04 -0.04 2.99 2.93 1swkA1 ASN 81 H 0.17 0.73 0.39 -0.55 8.53 9.27 1swkA1 ASN 81 HA 0.03 0.13 0.59 -0.75 4.76 4.76 1swkA1 ASN 81 HB2 -0.07 -0.10 0.32 -0.04 2.88 3.00 1swkA1 ASN 81 HB3 -0.20 0.13 0.09 -0.04 2.79 2.76 1swkA1 ASN 81 HD21 -0.31 0.42 0.09 -0.04 7.03 7.18 1swkA1 ASN 81 HD22 -0.72 0.35 0.02 -0.04 7.74 7.35 1swkA1 ASN 82 H -0.07 0.17 0.20 -0.55 8.53 8.29 1swkA1 ASN 82 HA -0.06 0.14 0.39 -0.75 4.76 4.48 1swkA1 ASN 82 HB2 -0.35 0.01 0.08 -0.04 2.88 2.57 1swkA1 ASN 82 HB3 -0.17 0.04 0.13 -0.04 2.79 2.75 1swkA1 ASN 82 HD21 -0.04 0.01 0.01 -0.04 7.03 6.97 1swkA1 ASN 82 HD22 -0.06 0.04 0.00 -0.04 7.74 7.69 1swkA1 TYR 83 H 0.07 0.00 -0.20 -0.55 8.29 7.62 1swkA1 TYR 83 HA -0.00 0.15 0.60 -0.75 4.56 4.55 1swkA1 TYR 83 HB2 -0.02 0.04 0.01 -0.04 3.06 3.06 1swkA1 TYR 83 HB3 0.01 0.00 -0.05 -0.04 2.98 2.90 1swkA1 TYR 83 HD2 -0.06 0.03 0.01 -0.04 7.15 7.10 1swkA1 TYR 83 HE2 -0.04 0.00 0.00 -0.04 6.85 6.78 1swkA1 ARG 84 H 0.15 0.12 -0.07 -0.55 8.46 8.11 1swkA1 ARG 84 HA 0.06 0.14 0.41 -0.75 4.34 4.20 1swkA1 ARG 84 HB2 0.07 -0.02 0.03 -0.04 1.90 1.94 1swkA1 ARG 84 HB3 0.09 0.19 -0.05 -0.04 1.80 1.99 1swkA1 ARG 84 HG2 0.20 -0.14 -0.24 -0.04 1.67 1.45 1swkA1 ARG 84 HG3 0.22 0.06 -0.19 -0.04 1.67 1.72 1swkA1 ARG 84 HD2 0.09 0.01 -0.21 -0.04 3.22 3.07 1swkA1 ARG 84 HD3 0.13 -0.18 -0.26 -0.04 3.22 2.88 1swkA1 ASN 85 H -0.01 0.25 0.11 -0.55 8.53 8.34 1swkA1 ASN 85 HA 0.05 0.22 1.15 -0.75 4.76 5.43 1swkA1 ASN 85 HB2 -0.02 0.07 -0.03 -0.04 2.88 2.86 1swkA1 ASN 85 HB3 -0.21 0.02 0.17 -0.04 2.79 2.73 1swkA1 ASN 85 HD21 0.19 -0.01 0.00 -0.04 7.03 7.17 1swkA1 ASN 85 HD22 0.07 0.04 0.01 -0.04 7.74 7.81 1swkA1 ALA 86 H 0.04 0.84 0.36 -0.55 8.40 9.08 1swkA1 ALA 86 HA -0.08 0.13 0.66 -0.75 4.34 4.30 1swkA1 ALA 86 HB3 -0.02 0.04 0.16 -0.04 1.41 1.54 1swkA1 HIS 87 H -0.13 0.05 -0.23 -0.55 8.41 7.56 1swkA1 HIS 87 HA 0.03 -0.01 0.30 -0.75 4.63 4.20 1swkA1 HIS 87 HB2 0.01 0.24 0.16 -0.04 3.26 3.63 1swkA1 HIS 87 HB3 0.01 -0.08 0.26 -0.04 3.20 3.35 1swkA1 HIS 87 HD2 0.03 -0.03 0.02 -0.04 6.97 6.94 1swkA1 HIS 87 HE1 0.02 -0.01 -0.01 -0.04 7.75 7.71 1swkA1 SER 88 H 0.09 0.11 0.04 -0.55 8.46 8.16 1swkA1 SER 88 HA 0.04 0.31 0.81 -0.75 4.49 4.91 1swkA1 SER 88 HB2 -0.00 0.03 -0.02 -0.04 3.95 3.91 1swkA1 SER 88 HB3 0.01 0.18 -0.23 -0.04 3.93 3.85 1swkA1 ALA 89 H 0.02 0.63 0.35 -0.55 8.40 8.85 1swkA1 ALA 89 HA 0.03 0.25 0.99 -0.75 4.34 4.85 1swkA1 ALA 89 HB3 -0.00 0.00 0.01 -0.04 1.41 1.37 1swkA1 THR 90 H -0.05 0.56 0.37 -0.55 8.28 8.61 1swkA1 THR 90 HA -0.23 0.39 1.15 -0.75 4.39 4.94 1swkA1 THR 90 HB -0.43 -0.03 0.03 -0.04 4.32 3.85 1swkA1 THR 90 HG23 -1.52 -0.01 -0.27 -0.04 1.22 -0.62 1swkA1 THR 91 H -0.29 0.65 0.40 -0.55 8.28 8.49 1swkA1 THR 91 HA -0.14 0.30 1.13 -0.75 4.39 4.93 1swkA1 THR 91 HB -0.10 0.06 0.07 -0.04 4.32 4.31 1swkA1 THR 91 HG23 -0.05 -0.01 -0.10 -0.04 1.22 1.02 1swkA1 TRP 92 H -0.28 0.56 0.31 -0.55 7.97 8.02 1swkA1 TRP 92 HA -0.23 0.19 0.95 -0.75 4.62 4.78 1swkA1 TRP 92 HB2 -2.56 -0.04 0.06 -0.04 3.23 0.65 1swkA1 TRP 92 HB3 -1.16 0.03 -0.19 -0.04 3.23 1.87 1swkA1 TRP 92 HD1 0.20 0.00 -0.24 -0.04 7.22 7.15 1swkA1 TRP 92 HE1 0.13 -0.05 -0.22 -0.04 10.20 10.02 1swkA1 TRP 92 HE3 -0.96 0.13 -0.21 -0.04 7.59 6.51 1swkA1 TRP 92 HZ2 -0.33 -0.02 -0.21 -0.04 7.44 6.83 1swkA1 TRP 92 HZ3 -0.31 0.02 -0.19 -0.04 7.13 6.61 1swkA1 TRP 92 HH2 -0.45 0.00 -0.19 -0.04 7.19 6.51 1swkA1 SER 93 H -0.05 0.92 0.46 -0.55 8.46 9.24 1swkA1 SER 93 HA -0.05 0.22 1.13 -0.75 4.49 5.04 1swkA1 SER 93 HB2 -0.06 -0.04 -0.03 -0.04 3.95 3.78 1swkA1 SER 93 HB3 -0.03 -0.03 0.17 -0.04 3.93 4.00 1swkA1 GLY 94 H 0.05 0.71 0.40 -0.55 8.43 9.04 1swkA1 GLY 94 HA2 0.06 0.03 0.50 -0.51 4.01 4.08 1swkA1 GLY 94 HA3 0.10 0.19 0.64 -0.51 4.01 4.43 1swkA1 GLN 95 H 0.10 0.54 0.34 -0.55 8.47 8.91 1swkA1 GLN 95 HA 0.12 0.28 0.78 -0.75 4.36 4.79 1swkA1 GLN 95 HB2 0.08 -0.00 -0.14 -0.04 2.15 2.04 1swkA1 GLN 95 HB3 0.08 -0.00 -0.17 -0.04 2.02 1.89 1swkA1 GLN 95 HG2 0.06 -0.03 -0.13 -0.04 2.40 2.26 1swkA1 GLN 95 HG3 0.06 -0.00 0.00 -0.04 2.39 2.40 1swkA1 GLN 95 HE21 0.03 -0.01 -0.04 -0.04 6.97 6.91 1swkA1 GLN 95 HE22 0.03 0.01 -0.07 -0.04 7.69 7.63 1swkA1 TYR 96 H 0.20 0.60 0.31 -0.55 8.29 8.85 1swkA1 TYR 96 HA -0.02 0.27 0.98 -0.75 4.56 5.04 1swkA1 TYR 96 HB2 -0.10 -0.00 -0.01 -0.04 3.06 2.91 1swkA1 TYR 96 HB3 0.01 0.00 0.14 -0.04 2.98 3.09 1swkA1 TYR 96 HD2 -0.04 -0.02 -0.18 -0.04 7.15 6.87 1swkA1 TYR 96 HE2 0.31 0.04 -0.19 -0.04 6.85 6.97 1swkA1 VAL 97 H -0.33 0.89 0.38 -0.55 8.24 8.63 1swkA1 VAL 97 HA -0.25 0.06 0.84 -0.75 4.13 4.03 1swkA1 VAL 97 HB -0.08 0.01 0.22 -0.04 2.12 2.23 1swkA1 VAL 97 HG13 -0.05 0.05 -0.01 -0.04 0.97 0.91 1swkA1 VAL 97 HG23 -0.02 0.01 -0.18 -0.04 0.95 0.72 1swkA1 GLY 98 H -0.32 0.12 0.05 -0.55 8.43 7.74 1swkA1 GLY 98 HA2 -0.16 0.12 0.56 -0.51 4.01 4.02 1swkA1 GLY 98 HA3 -0.05 0.03 0.30 -0.51 4.01 3.79 1swkA1 GLY 99 H 0.06 0.18 0.13 -0.55 8.43 8.25 1swkA1 GLY 99 HA2 0.03 0.04 0.28 -0.51 4.01 3.85 1swkA1 GLY 99 HA3 0.02 0.15 0.72 -0.51 4.01 4.39 1swkA1 ALA 100 H 0.02 0.14 0.11 -0.55 8.40 8.12 1swkA1 ALA 100 HA 0.02 0.09 0.40 -0.75 4.34 4.09 1swkA1 ALA 100 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 1swkA1 GLU 101 H 0.03 0.08 -0.18 -0.55 8.60 7.99 1swkA1 GLU 101 HA 0.06 0.23 0.93 -0.75 4.29 4.76 1swkA1 GLU 101 HB2 0.04 -0.09 0.03 -0.04 2.09 2.03 1swkA1 GLU 101 HB3 0.06 0.02 0.14 -0.04 1.99 2.17 1swkA1 GLU 101 HG2 0.04 0.04 -0.00 -0.04 2.34 2.37 1swkA1 GLU 101 HG3 0.04 -0.04 -0.00 -0.04 2.34 2.29 1swkA1 ALA 102 H 0.09 0.23 -0.36 -0.55 8.40 7.81 1swkA1 ALA 102 HA 0.05 0.22 0.34 -0.75 4.34 4.20 1swkA1 ALA 102 HB3 0.31 -0.02 0.04 -0.04 1.41 1.69 1swkA1 ARG 103 H 0.05 0.76 0.44 -0.55 8.46 9.16 1swkA1 ARG 103 HA 0.42 0.29 0.92 -0.75 4.34 5.21 1swkA1 ARG 103 HB2 0.08 -0.05 0.06 -0.04 1.90 1.95 1swkA1 ARG 103 HB3 0.14 -0.09 -0.05 -0.04 1.80 1.76 1swkA1 ARG 103 HG2 0.19 0.01 -0.03 -0.04 1.67 1.80 1swkA1 ARG 103 HG3 0.14 0.29 -0.40 -0.04 1.67 1.65 1swkA1 ARG 103 HD2 0.07 -0.02 -0.05 -0.04 3.22 3.18 1swkA1 ARG 103 HD3 0.10 -0.08 -0.06 -0.04 3.22 3.14 1swkA1 ILE 104 H 0.16 0.58 0.23 -0.55 8.25 8.67 1swkA1 ILE 104 HA 0.05 0.31 1.02 -0.75 4.18 4.80 1swkA1 ILE 104 HB -0.16 -0.08 0.05 -0.04 1.89 1.66 1swkA1 ILE 104 HG12 -0.12 -0.02 -0.13 -0.04 1.49 1.19 1swkA1 ILE 104 HG13 -1.04 -0.00 -0.37 -0.04 1.21 -0.24 1swkA1 ILE 104 HG23 0.12 -0.01 -0.36 -0.04 0.93 0.63 1swkA1 ILE 104 HD13 -0.95 0.00 -0.21 -0.04 0.88 -0.31 1swkA1 ASN 105 H 0.11 0.56 0.24 -0.55 8.53 8.90 1swkA1 ASN 105 HA 0.20 0.12 0.94 -0.75 4.76 5.26 1swkA1 ASN 105 HB2 0.08 -0.01 0.20 -0.04 2.88 3.11 1swkA1 ASN 105 HB3 0.09 0.02 0.03 -0.04 2.79 2.89 1swkA1 ASN 105 HD21 0.06 0.03 -0.04 -0.04 7.03 7.04 1swkA1 ASN 105 HD22 0.05 -0.01 -0.00 -0.04 7.74 7.74 1swkA1 THR 106 H 0.25 0.57 0.38 -0.55 8.28 8.93 1swkA1 THR 106 HA 0.14 0.28 1.16 -0.75 4.39 5.22 1swkA1 THR 106 HB 0.25 0.03 -0.10 -0.04 4.32 4.46 1swkA1 THR 106 HG23 0.25 -0.00 -0.51 -0.04 1.22 0.92 1swkA1 GLN 107 H 0.05 0.75 0.49 -0.55 8.47 9.22 1swkA1 GLN 107 HA -0.08 0.17 1.05 -0.75 4.36 4.75 1swkA1 GLN 107 HB2 -0.07 -0.03 0.15 -0.04 2.15 2.16 1swkA1 GLN 107 HB3 -0.15 0.08 0.23 -0.04 2.02 2.13 1swkA1 GLN 107 HG2 -0.00 0.05 -0.26 -0.04 2.40 2.14 1swkA1 GLN 107 HG3 -0.02 0.00 -0.01 -0.04 2.39 2.31 1swkA1 GLN 107 HE21 -0.12 -0.03 -0.02 -0.04 6.97 6.76 1swkA1 GLN 107 HE22 -0.12 0.13 0.04 -0.04 7.69 7.70 1swkA1 TRP 108 H -0.62 0.60 0.36 -0.55 7.97 7.75 1swkA1 TRP 108 HA -0.41 0.37 1.19 -0.75 4.62 5.02 1swkA1 TRP 108 HB2 -1.02 0.03 -0.08 -0.04 3.23 2.12 1swkA1 TRP 108 HB3 -1.22 -0.06 -0.17 -0.04 3.23 1.74 1swkA1 TRP 108 HD1 0.01 -0.05 -0.34 -0.04 7.22 6.80 1swkA1 TRP 108 HE1 -0.03 0.05 -0.38 -0.04 10.20 9.80 1swkA1 TRP 108 HE3 -0.35 0.05 -0.58 -0.04 7.59 6.67 1swkA1 TRP 108 HZ2 -0.11 0.03 -0.13 -0.04 7.44 7.19 1swkA1 TRP 108 HZ3 -0.17 0.01 -0.32 -0.04 7.13 6.60 1swkA1 TRP 108 HH2 -0.12 0.04 -0.20 -0.04 7.19 6.87 1swkA1 LEU 109 H -0.10 0.58 0.40 -0.55 8.37 8.71 1swkA1 LEU 109 HA 0.01 0.34 0.97 -0.75 4.35 4.92 1swkA1 LEU 109 HB2 -0.07 -0.06 0.19 -0.04 1.64 1.66 1swkA1 LEU 109 HB3 -0.04 0.04 -0.01 -0.04 1.64 1.60 1swkA1 LEU 109 HG -0.09 -0.05 -0.22 -0.04 1.64 1.23 1swkA1 LEU 109 HD13 -0.05 -0.00 -0.04 -0.04 0.93 0.79 1swkA1 LEU 109 HD23 -0.11 0.05 0.05 -0.04 0.89 0.84 1swkA1 LEU 110 H 0.16 0.69 0.26 -0.55 8.37 8.94 1swkA1 LEU 110 HA -0.08 0.23 1.03 -0.75 4.35 4.78 1swkA1 LEU 110 HB2 -0.24 -0.06 -0.08 -0.04 1.64 1.23 1swkA1 LEU 110 HB3 0.19 -0.03 0.11 -0.04 1.64 1.87 1swkA1 LEU 110 HG -0.04 0.01 -0.17 -0.04 1.64 1.39 1swkA1 LEU 110 HD13 -0.08 0.03 -0.21 -0.04 0.93 0.62 1swkA1 LEU 110 HD23 -0.25 -0.01 -0.12 -0.04 0.89 0.47 1swkA1 THR 111 H -0.04 0.67 0.40 -0.55 8.28 8.76 1swkA1 THR 111 HA -0.03 0.48 1.32 -0.75 4.39 5.41 1swkA1 THR 111 HB -0.02 -0.08 0.12 -0.04 4.32 4.31 1swkA1 THR 111 HG23 -0.02 0.02 -0.08 -0.04 1.22 1.10 1swkA1 SER 112 H -0.04 0.65 0.38 -0.55 8.46 8.90 1swkA1 SER 112 HA 0.00 0.15 1.14 -0.75 4.49 5.03 1swkA1 SER 112 HB2 -0.05 -0.01 0.13 -0.04 3.95 3.98 1swkA1 SER 112 HB3 -0.02 0.16 0.07 -0.04 3.93 4.10 1swkA1 GLY 113 H 0.03 0.57 0.32 -0.55 8.43 8.80 1swkA1 GLY 113 HA2 -0.02 0.01 0.60 -0.51 4.01 4.10 1swkA1 GLY 113 HA3 -0.02 -0.02 0.37 -0.51 4.01 3.83 1swkA1 THR 114 H -0.03 0.23 0.25 -0.55 8.28 8.18 1swkA1 THR 114 HA -0.04 0.08 0.64 -0.75 4.39 4.32 1swkA1 THR 114 HB -0.07 -0.12 -0.03 -0.04 4.32 4.05 1swkA1 THR 114 HG23 -0.08 0.12 -0.25 -0.04 1.22 0.97 1swkA1 THR 115 H -0.03 0.13 0.10 -0.55 8.28 7.94 1swkA1 THR 115 HA -0.01 0.16 0.65 -0.75 4.39 4.44 1swkA1 THR 115 HB 0.01 -0.07 0.16 -0.04 4.32 4.38 1swkA1 THR 115 HG23 -0.01 0.04 0.05 -0.04 1.22 1.27 1swkA1 GLU 116 H 0.01 0.19 0.18 -0.55 8.60 8.43 1swkA1 GLU 116 HA 0.02 0.14 0.45 -0.75 4.29 4.15 1swkA1 GLU 116 HB2 0.02 -0.03 0.14 -0.04 2.09 2.18 1swkA1 GLU 116 HB3 0.03 0.06 0.07 -0.04 1.99 2.10 1swkA1 GLU 116 HG2 0.01 0.05 0.06 -0.04 2.34 2.42 1swkA1 GLU 116 HG3 0.01 0.06 0.07 -0.04 2.34 2.43 1swkA1 ALA 117 H 0.04 0.06 -0.10 -0.55 8.40 7.86 1swkA1 ALA 117 HA 0.10 0.11 0.41 -0.75 4.34 4.21 1swkA1 ALA 117 HB3 0.07 0.01 0.03 -0.04 1.41 1.48 1swkA1 ASN 118 H 0.02 0.25 -0.72 -0.55 8.53 7.53 1swkA1 ASN 118 HA -0.03 0.23 0.91 -0.75 4.76 5.12 1swkA1 ASN 118 HB2 -0.06 -0.06 0.02 -0.04 2.88 2.74 1swkA1 ASN 118 HB3 -0.18 0.05 0.10 -0.04 2.79 2.72 1swkA1 ASN 118 HD21 0.01 0.04 -0.05 -0.04 7.03 6.99 1swkA1 ASN 118 HD22 -0.02 -0.08 -0.00 -0.04 7.74 7.60 1swkA1 ALA 119 H 0.05 0.39 -0.25 -0.55 8.40 8.05 1swkA1 ALA 119 HA -0.06 0.08 0.35 -0.75 4.34 3.96 1swkA1 ALA 119 HB3 0.03 0.01 0.10 -0.04 1.41 1.52 1swkA1 TRP 120 H 0.26 0.14 -0.30 -0.55 7.97 7.53 1swkA1 TRP 120 HA -0.01 0.05 0.33 -0.75 4.62 4.24 1swkA1 TRP 120 HB2 -0.01 0.01 0.07 -0.04 3.23 3.26 1swkA1 TRP 120 HB3 -0.01 -0.01 0.07 -0.04 3.23 3.24 1swkA1 TRP 120 HD1 -0.00 0.10 0.00 -0.04 7.22 7.28 1swkA1 TRP 120 HE1 -0.00 0.02 0.05 -0.04 10.20 10.22 1swkA1 TRP 120 HE3 -0.01 -0.00 -0.15 -0.04 7.59 7.39 1swkA1 TRP 120 HZ2 -0.00 -0.01 -0.01 -0.04 7.44 7.38 1swkA1 TRP 120 HZ3 -0.01 -0.01 -0.03 -0.04 7.13 7.05 1swkA1 TRP 120 HH2 -0.00 -0.01 -0.01 -0.04 7.19 7.12 1swkA1 LYS 121 H -0.83 0.38 -0.51 -0.55 8.42 6.91 1swkA1 LYS 121 HA -0.40 0.27 1.10 -0.75 4.32 4.54 1swkA1 LYS 121 HB2 -0.64 -0.02 0.20 -0.04 1.87 1.36 1swkA1 LYS 121 HB3 -2.05 -0.03 -0.01 -0.04 1.79 -0.33 1swkA1 LYS 121 HG2 -1.44 -0.06 0.04 -0.04 1.46 -0.04 1swkA1 LYS 121 HG3 -0.57 0.08 -0.01 -0.04 1.46 0.92 1swkA1 LYS 121 HD2 -0.41 -0.01 0.03 -0.04 1.69 1.27 1swkA1 LYS 121 HD3 -0.89 -0.02 0.01 -0.04 1.68 0.74 1swkA1 LYS 121 HE2 -0.21 -0.01 0.02 -0.04 2.99 2.75 1swkA1 LYS 121 HE3 -0.25 -0.01 0.02 -0.04 2.99 2.71 1swkA1 SER 122 H -0.15 0.52 -0.15 -0.55 8.46 8.12 1swkA1 SER 122 HA -0.13 0.10 0.57 -0.75 4.49 4.27 1swkA1 SER 122 HB2 -0.06 0.06 0.19 -0.04 3.95 4.10 1swkA1 SER 122 HB3 -0.08 -0.05 0.14 -0.04 3.93 3.89 1swkA1 THR 123 H -0.08 0.17 -0.22 -0.55 8.28 7.60 1swkA1 THR 123 HA -0.03 0.48 1.34 -0.75 4.39 5.43 1swkA1 THR 123 HB -0.03 -0.02 0.09 -0.04 4.32 4.32 1swkA1 THR 123 HG23 -0.03 -0.00 -0.19 -0.04 1.22 0.95 1swkA1 LEU 124 H 0.03 0.52 0.36 -0.55 8.37 8.73 1swkA1 LEU 124 HA -0.02 0.14 0.80 -0.75 4.35 4.52 1swkA1 LEU 124 HB2 0.26 -0.08 0.06 -0.04 1.64 1.84 1swkA1 LEU 124 HB3 0.15 0.02 -0.01 -0.04 1.64 1.75 1swkA1 LEU 124 HG 0.00 0.04 -0.07 -0.04 1.64 1.57 1swkA1 LEU 124 HD13 0.05 -0.01 -0.04 -0.04 0.93 0.88 1swkA1 LEU 124 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1swkA1 VAL 125 H -0.17 0.23 0.24 -0.55 8.24 8.00 1swkA1 VAL 125 HA -0.44 0.32 1.13 -0.75 4.13 4.39 1swkA1 VAL 125 HB -0.17 0.01 -0.03 -0.04 2.12 1.89 1swkA1 VAL 125 HG13 -0.16 -0.01 0.04 -0.04 0.97 0.80 1swkA1 VAL 125 HG23 -0.29 0.04 0.08 -0.04 0.95 0.74 1swkA1 GLY 126 H -1.47 0.52 0.37 -0.55 8.43 7.29 1swkA1 GLY 126 HA2 -0.66 0.15 0.63 -0.51 4.01 3.63 1swkA1 GLY 126 HA3 -1.73 -0.00 0.32 -0.51 4.01 2.09 1swkA1 HIS 127 H -0.78 0.27 0.20 -0.55 8.41 7.57 1swkA1 HIS 127 HA -0.18 0.09 0.85 -0.75 4.63 4.64 1swkA1 HIS 127 HB2 -0.01 0.10 0.10 -0.04 3.26 3.42 1swkA1 HIS 127 HB3 -0.14 0.03 0.12 -0.04 3.20 3.17 1swkA1 HIS 127 HD2 -0.20 -0.01 -0.12 -0.04 6.97 6.60 1swkA1 HIS 127 HE1 -0.00 0.01 0.03 -0.04 7.75 7.73 1swkA1 ASP 128 H 0.41 0.29 0.07 -0.55 8.40 8.63 1swkA1 ASP 128 HA 0.17 0.15 0.97 -0.75 4.63 5.16 1swkA1 ASP 128 HB2 0.67 0.01 -0.08 -0.04 2.71 3.27 1swkA1 ASP 128 HB3 -0.21 -0.01 -0.11 -0.04 2.70 2.33 1swkA1 THR 129 H 0.02 0.12 0.21 -0.55 8.28 8.07 1swkA1 THR 129 HA 0.19 0.31 1.15 -0.75 4.39 5.29 1swkA1 THR 129 HB 0.09 -0.05 0.15 -0.04 4.32 4.47 1swkA1 THR 129 HG23 0.14 0.03 -0.10 -0.04 1.22 1.25 1swkA1 PHE 130 H 0.39 0.70 0.29 -0.55 8.34 9.16 1swkA1 PHE 130 HA 0.27 0.34 0.86 -0.75 4.62 5.34 1swkA1 PHE 130 HB2 0.00 -0.03 0.06 -0.04 3.15 3.14 1swkA1 PHE 130 HB3 0.35 0.03 -0.13 -0.04 3.06 3.27 1swkA1 PHE 130 HD2 0.20 0.14 -0.32 -0.04 7.28 7.26 1swkA1 PHE 130 HE2 0.12 -0.01 -0.29 -0.04 7.38 7.16 1swkA1 PHE 130 HZ -0.07 -0.03 -0.25 -0.04 7.32 6.93 1swkA1 THR 131 H 0.53 0.56 0.41 -0.55 8.28 9.23 1swkA1 THR 131 HA 0.67 0.22 0.70 -0.75 4.39 5.23 1swkA1 THR 131 HB 0.26 -0.06 -0.23 -0.04 4.32 4.25 1swkA1 THR 131 HG23 0.18 0.06 -0.09 -0.04 1.22 1.33 1swkA1 LYS 132 H 0.03 0.18 0.08 -0.55 8.42 8.16 1swkA1 LYS 132 HA -0.20 0.32 0.79 -0.75 4.32 4.47 1swkA1 LYS 132 HB2 -0.35 0.00 0.12 -0.04 1.87 1.59 1swkA1 LYS 132 HB3 -0.28 -0.01 0.12 -0.04 1.79 1.58 1swkA1 LYS 132 HG2 -0.76 -0.02 0.07 -0.04 1.46 0.71 1swkA1 LYS 132 HG3 -1.74 0.07 -0.09 -0.04 1.46 -0.34 1swkA1 LYS 132 HD2 -2.80 -0.01 -0.16 -0.04 1.69 -1.32 1swkA1 LYS 132 HD3 -0.63 -0.05 -0.02 -0.04 1.68 0.94 1swkA1 LYS 132 HE2 -0.24 -0.04 0.00 -0.04 2.99 2.67 1swkA1 LYS 132 HE3 -0.47 -0.09 0.03 -0.04 2.99 2.41