============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 43 rings ring int. center anis. iso. TYR 5 0.840 33.492 44.296 5.176 -99.200 -91.000 TRP 6 1.040 36.699 40.894 -0.918 -99.200 -91.000 TRP6 6 1.020 35.791 38.750 -1.385 -99.200 -91.000 TRP 9 1.040 42.895 37.975 8.834 -99.200 -91.000 TRP6 9 1.020 42.847 35.873 9.937 -99.200 -91.000 TYR 26 0.840 31.813 34.358 -0.768 -99.200 -91.000 TRP 30 1.040 40.092 26.042 1.957 -99.200 -91.000 TRP6 30 1.020 37.788 26.093 1.356 -99.200 -91.000 PHE 36 1.000 40.200 29.867 4.400 -99.200 -91.000 TRP 42 1.040 24.245 43.764 3.541 -99.200 -91.000 TRP6 42 1.020 23.842 41.433 3.658 -99.200 -91.000 PHE 48 1.000 15.792 44.799 14.848 -99.200 -91.000 TYR 53 0.840 23.436 30.430 2.781 -99.200 -91.000 TRP 58 1.040 29.913 23.552 2.667 -99.200 -91.000 TRP6 58 1.020 31.701 25.010 3.189 -99.200 -91.000 TYR 65 0.840 34.123 26.506 11.571 -99.200 -91.000 TYR 69 0.840 33.705 36.240 11.076 -99.200 -91.000 TRP 71 1.040 34.543 40.480 14.238 -99.200 -91.000 TRP6 71 1.020 35.919 39.741 16.021 -99.200 -91.000 TYR 79 0.840 27.400 38.394 14.594 -99.200 -91.000 TYR 80 0.840 32.332 32.131 13.929 -99.200 -91.000 TRP 85 1.040 29.868 20.279 10.205 -99.200 -91.000 TRP6 85 1.020 27.629 20.844 10.818 -99.200 -91.000 TYR 88 0.840 35.780 21.405 15.253 -99.200 -91.000 TYR 94 0.840 23.561 22.497 24.967 -99.200 -91.000 TYR 105 0.840 20.608 27.087 12.782 -99.200 -91.000 TYR 108 0.840 27.635 24.262 20.754 -99.200 -91.000 TYR 113 0.840 43.632 35.494 28.661 -99.200 -91.000 PHE 125 1.000 37.788 37.598 20.279 -99.200 -91.000 TYR 128 0.840 27.473 36.269 22.545 -99.200 -91.000 TRP 129 1.040 30.951 29.616 18.588 -99.200 -91.000 TRP6 129 1.020 32.180 29.217 16.588 -99.200 -91.000 PHE 146 1.000 22.546 37.944 13.706 -99.200 -91.000 HIS 149 0.900 20.229 31.691 14.417 -99.200 -91.000 TRP 153 1.040 22.877 33.368 19.752 -99.200 -91.000 TRP6 153 1.020 24.150 34.589 18.169 -99.200 -91.000 HIS 156 0.900 19.467 29.882 25.590 -99.200 -91.000 TRP 164 1.040 24.916 46.045 15.787 -99.200 -91.000 TRP6 164 1.020 24.589 43.709 15.584 -99.200 -91.000 TYR 166 0.840 33.883 42.212 9.413 -99.200 -91.000 TYR 174 0.840 43.498 25.374 12.461 -99.200 -91.000 TRP 185 1.040 19.036 37.150 -2.280 -99.200 -91.000 TRP6 185 1.020 19.923 34.998 -2.746 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dcyA1 ALA 1 HA 0.23 -0.06 0.22 -0.75 4.34 3.97 2dcyA1 ALA 1 HB3 0.34 -0.00 0.05 -0.04 1.41 1.76 2dcyA1 SER 2 H 0.23 0.06 0.11 -0.55 8.46 8.31 2dcyA1 SER 2 HA 0.16 0.07 0.75 -0.75 4.49 4.72 2dcyA1 SER 2 HB2 0.15 -0.04 0.07 -0.04 3.95 4.09 2dcyA1 SER 2 HB3 0.10 0.13 0.04 -0.04 3.93 4.16 2dcyA1 THR 3 H 0.02 0.12 0.17 -0.55 8.28 8.04 2dcyA1 THR 3 HA -0.65 0.11 0.73 -0.75 4.39 3.82 2dcyA1 THR 3 HB -0.39 0.04 0.26 -0.04 4.32 4.19 2dcyA1 THR 3 HG23 -0.47 0.01 -0.07 -0.04 1.22 0.65 2dcyA1 ASP 4 H -0.20 0.36 0.40 -0.55 8.40 8.41 2dcyA1 ASP 4 HA 0.02 0.21 0.71 -0.75 4.63 4.82 2dcyA1 ASP 4 HB2 0.10 -0.01 0.20 -0.04 2.71 2.97 2dcyA1 ASP 4 HB3 0.10 0.08 -0.03 -0.04 2.70 2.80 2dcyA1 TYR 5 H -0.00 0.44 0.23 -0.55 8.29 8.40 2dcyA1 TYR 5 HA 0.05 0.21 0.90 -0.75 4.56 4.96 2dcyA1 TYR 5 HB2 0.07 -0.11 -0.44 -0.04 3.06 2.54 2dcyA1 TYR 5 HB3 0.00 -0.10 -0.59 -0.04 2.98 2.24 2dcyA1 TYR 5 HD2 -0.03 -0.02 -0.27 -0.04 7.15 6.78 2dcyA1 TYR 5 HE2 -0.47 -0.02 -0.14 -0.04 6.85 6.17 2dcyA1 TRP 6 H -0.48 0.25 0.08 -0.55 7.97 7.27 2dcyA1 TRP 6 HA -0.30 0.23 0.92 -0.75 4.62 4.72 2dcyA1 TRP 6 HB2 -0.19 0.03 -0.06 -0.04 3.23 2.97 2dcyA1 TRP 6 HB3 -0.29 -0.02 0.12 -0.04 3.23 3.00 2dcyA1 TRP 6 HD1 -0.14 -0.02 -0.07 -0.04 7.22 6.95 2dcyA1 TRP 6 HE1 -0.07 0.01 -0.09 -0.04 10.20 10.01 2dcyA1 TRP 6 HE3 -0.21 0.04 -0.01 -0.04 7.59 7.37 2dcyA1 TRP 6 HZ2 -0.02 0.06 -0.35 -0.04 7.44 7.08 2dcyA1 TRP 6 HZ3 -0.37 -0.04 -0.18 -0.04 7.13 6.50 2dcyA1 TRP 6 HH2 0.03 -0.03 -0.30 -0.04 7.19 6.85 2dcyA1 GLN 7 H -0.57 0.80 0.26 -0.55 8.47 8.41 2dcyA1 GLN 7 HA -0.55 0.11 0.75 -0.75 4.36 3.91 2dcyA1 GLN 7 HB2 -0.16 -0.02 -0.18 -0.04 2.15 1.75 2dcyA1 GLN 7 HB3 -0.30 -0.02 -0.02 -0.04 2.02 1.64 2dcyA1 GLN 7 HG2 -0.02 -0.03 -0.32 -0.04 2.40 1.99 2dcyA1 GLN 7 HG3 -0.21 0.12 -0.41 -0.04 2.39 1.85 2dcyA1 GLN 7 HE21 0.05 -0.00 -0.13 -0.04 6.97 6.85 2dcyA1 GLN 7 HE22 0.10 0.04 -0.14 -0.04 7.69 7.64 2dcyA1 ASN 8 H -0.37 0.20 -0.02 -0.55 8.53 7.79 2dcyA1 ASN 8 HA -0.40 0.11 0.69 -0.75 4.76 4.41 2dcyA1 ASN 8 HB2 -1.22 0.05 -0.24 -0.04 2.88 1.43 2dcyA1 ASN 8 HB3 -0.31 0.00 0.07 -0.04 2.79 2.51 2dcyA1 ASN 8 HD21 0.11 0.00 0.00 -0.04 7.03 7.10 2dcyA1 ASN 8 HD22 0.25 0.00 -0.01 -0.04 7.74 7.94 2dcyA1 TRP 9 H 0.08 0.65 0.25 -0.55 7.97 8.40 2dcyA1 TRP 9 HA -0.05 0.21 1.00 -0.75 4.62 5.02 2dcyA1 TRP 9 HB2 -0.05 0.01 -0.09 -0.04 3.23 3.05 2dcyA1 TRP 9 HB3 -0.03 -0.01 0.05 -0.04 3.23 3.20 2dcyA1 TRP 9 HD1 -0.01 0.02 0.01 -0.04 7.22 7.21 2dcyA1 TRP 9 HE1 0.02 0.02 -0.08 -0.04 10.20 10.12 2dcyA1 TRP 9 HE3 0.01 -0.15 -0.25 -0.04 7.59 7.16 2dcyA1 TRP 9 HZ2 0.06 0.04 -0.12 -0.04 7.44 7.38 2dcyA1 TRP 9 HZ3 0.04 -0.05 -0.40 -0.04 7.13 6.67 2dcyA1 TRP 9 HH2 0.09 -0.01 -0.10 -0.04 7.19 7.12 2dcyA1 THR 10 H -0.93 0.35 0.24 -0.55 8.28 7.39 2dcyA1 THR 10 HA -0.79 0.19 0.92 -0.75 4.39 3.95 2dcyA1 THR 10 HB -0.25 0.06 -0.12 -0.04 4.32 3.97 2dcyA1 THR 10 HG23 -0.28 0.02 -0.05 -0.04 1.22 0.87 2dcyA1 ASP 11 H -0.71 0.57 0.31 -0.55 8.40 8.03 2dcyA1 ASP 11 HA -0.37 0.18 0.69 -0.75 4.63 4.38 2dcyA1 ASP 11 HB2 0.06 0.05 0.23 -0.04 2.71 3.02 2dcyA1 ASP 11 HB3 0.00 0.04 0.15 -0.04 2.70 2.86 2dcyA1 GLY 12 H -0.29 0.04 -0.36 -0.55 8.43 7.28 2dcyA1 GLY 12 HA2 -0.12 0.05 0.26 -0.51 4.01 3.68 2dcyA1 GLY 12 HA3 -0.09 0.20 0.72 -0.51 4.01 4.33 2dcyA1 GLY 13 H -0.08 -0.08 -0.19 -0.55 8.43 7.52 2dcyA1 GLY 13 HA2 -0.03 0.18 0.62 -0.51 4.01 4.28 2dcyA1 GLY 13 HA3 -0.02 -0.06 0.25 -0.51 4.01 3.67 2dcyA1 GLY 14 H -0.02 0.10 0.16 -0.55 8.43 8.13 2dcyA1 GLY 14 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2dcyA1 GLY 14 HA3 -0.00 0.09 0.13 -0.51 4.01 3.72 2dcyA1 ILE 15 H -0.01 0.56 0.21 -0.55 8.25 8.47 2dcyA1 ILE 15 HA -0.05 0.15 0.79 -0.75 4.18 4.32 2dcyA1 ILE 15 HB -0.02 -0.04 0.09 -0.04 1.89 1.88 2dcyA1 ILE 15 HG12 -0.02 -0.07 -0.40 -0.04 1.49 0.96 2dcyA1 ILE 15 HG13 -0.02 -0.02 -0.09 -0.04 1.21 1.04 2dcyA1 ILE 15 HG23 -0.02 -0.00 -0.14 -0.04 0.93 0.73 2dcyA1 ILE 15 HD13 -0.02 0.06 -0.05 -0.04 0.88 0.83 2dcyA1 VAL 16 H -0.09 0.26 0.05 -0.55 8.24 7.90 2dcyA1 VAL 16 HA -0.11 0.17 0.86 -0.75 4.13 4.30 2dcyA1 VAL 16 HB -0.20 0.00 0.05 -0.04 2.12 1.93 2dcyA1 VAL 16 HG13 -0.31 -0.01 -0.26 -0.04 0.97 0.34 2dcyA1 VAL 16 HG23 -0.58 0.01 -0.21 -0.04 0.95 0.12 2dcyA1 ASN 17 H 0.04 0.86 0.17 -0.55 8.53 9.06 2dcyA1 ASN 17 HA 0.05 0.13 0.73 -0.75 4.76 4.91 2dcyA1 ASN 17 HB2 0.03 -0.01 -0.01 -0.04 2.88 2.85 2dcyA1 ASN 17 HB3 0.06 -0.01 0.25 -0.04 2.79 3.04 2dcyA1 ASN 17 HD21 0.03 0.00 -0.05 -0.04 7.03 6.97 2dcyA1 ASN 17 HD22 0.03 -0.02 -0.01 -0.04 7.74 7.70 2dcyA1 ALA 18 H 0.11 0.28 -0.01 -0.55 8.40 8.23 2dcyA1 ALA 18 HA 0.28 0.25 1.00 -0.75 4.34 5.12 2dcyA1 ALA 18 HB3 0.24 -0.00 -0.00 -0.04 1.41 1.60 2dcyA1 VAL 19 H 0.31 0.75 0.32 -0.55 8.24 9.07 2dcyA1 VAL 19 HA 0.03 0.16 0.96 -0.75 4.13 4.53 2dcyA1 VAL 19 HB 0.09 -0.07 0.11 -0.04 2.12 2.22 2dcyA1 VAL 19 HG13 -0.03 0.00 -0.20 -0.04 0.97 0.70 2dcyA1 VAL 19 HG23 0.07 0.01 -0.27 -0.04 0.95 0.72 2dcyA1 ASN 20 H -0.43 0.19 0.11 -0.55 8.53 7.86 2dcyA1 ASN 20 HA -1.02 0.09 0.70 -0.75 4.76 3.77 2dcyA1 ASN 20 HB2 -2.68 -0.03 0.06 -0.04 2.88 0.19 2dcyA1 ASN 20 HB3 -0.81 -0.03 0.20 -0.04 2.79 2.12 2dcyA1 ASN 20 HD21 -0.37 -0.00 -0.06 -0.04 7.03 6.56 2dcyA1 ASN 20 HD22 -0.90 -0.04 -0.01 -0.04 7.74 6.74 2dcyA1 GLY 21 H -0.11 0.37 0.31 -0.55 8.43 8.46 2dcyA1 GLY 21 HA2 -0.09 0.03 0.41 -0.51 4.01 3.85 2dcyA1 GLY 21 HA3 -0.03 -0.05 0.24 -0.51 4.01 3.66 2dcyA1 SER 22 H -0.03 0.04 0.12 -0.55 8.46 8.04 2dcyA1 SER 22 HA -0.04 0.11 0.53 -0.75 4.49 4.33 2dcyA1 SER 22 HB2 -0.03 0.00 0.11 -0.04 3.95 3.99 2dcyA1 SER 22 HB3 -0.02 0.00 0.11 -0.04 3.93 3.98 2dcyA1 GLY 23 H -0.02 0.12 0.20 -0.55 8.43 8.19 2dcyA1 GLY 23 HA2 0.01 0.04 0.41 -0.51 4.01 3.96 2dcyA1 GLY 23 HA3 0.01 -0.03 0.41 -0.51 4.01 3.89 2dcyA1 GLY 24 H 0.06 0.08 0.26 -0.55 8.43 8.29 2dcyA1 GLY 24 HA2 0.08 0.10 0.72 -0.51 4.01 4.39 2dcyA1 GLY 24 HA3 0.17 0.29 0.56 -0.51 4.01 4.53 2dcyA1 ASN 25 H 0.06 0.57 -0.27 -0.55 8.53 8.34 2dcyA1 ASN 25 HA 0.12 0.19 0.79 -0.75 4.76 5.11 2dcyA1 ASN 25 HB2 0.05 -0.08 0.06 -0.04 2.88 2.87 2dcyA1 ASN 25 HB3 0.03 0.04 0.06 -0.04 2.79 2.88 2dcyA1 ASN 25 HD21 0.02 -0.05 -0.08 -0.04 7.03 6.87 2dcyA1 ASN 25 HD22 0.05 -0.02 -0.20 -0.04 7.74 7.53 2dcyA1 TYR 26 H -0.04 0.64 0.49 -0.55 8.29 8.83 2dcyA1 TYR 26 HA 0.04 0.08 0.79 -0.75 4.56 4.71 2dcyA1 TYR 26 HB2 0.36 0.13 0.18 -0.04 3.06 3.69 2dcyA1 TYR 26 HB3 0.22 0.04 -0.11 -0.04 2.98 3.08 2dcyA1 TYR 26 HD2 0.27 0.07 -0.20 -0.04 7.15 7.25 2dcyA1 TYR 26 HE2 0.15 0.01 -0.08 -0.04 6.85 6.89 2dcyA1 SER 27 H 0.30 0.51 0.39 -0.55 8.46 9.11 2dcyA1 SER 27 HA 0.13 0.17 0.81 -0.75 4.49 4.84 2dcyA1 SER 27 HB2 0.14 0.09 0.20 -0.04 3.95 4.34 2dcyA1 SER 27 HB3 0.09 -0.02 0.10 -0.04 3.93 4.05 2dcyA1 VAL 28 H 0.29 0.66 0.35 -0.55 8.24 8.98 2dcyA1 VAL 28 HA 0.29 0.30 0.98 -0.75 4.13 4.95 2dcyA1 VAL 28 HB 0.58 -0.07 -0.11 -0.04 2.12 2.48 2dcyA1 VAL 28 HG13 0.22 0.00 -0.29 -0.04 0.97 0.86 2dcyA1 VAL 28 HG23 0.47 0.01 -0.30 -0.04 0.95 1.09 2dcyA1 ASN 29 H 0.20 0.63 0.26 -0.55 8.53 9.08 2dcyA1 ASN 29 HA 0.09 0.28 0.89 -0.75 4.76 5.27 2dcyA1 ASN 29 HB2 0.06 -0.02 0.17 -0.04 2.88 3.06 2dcyA1 ASN 29 HB3 -0.01 0.02 0.09 -0.04 2.79 2.85 2dcyA1 ASN 29 HD21 -0.01 -0.03 0.01 -0.04 7.03 6.95 2dcyA1 ASN 29 HD22 -0.07 0.04 0.06 -0.04 7.74 7.73 2dcyA1 TRP 30 H -0.19 0.67 0.32 -0.55 7.97 8.22 2dcyA1 TRP 30 HA -0.15 0.31 1.06 -0.75 4.62 5.08 2dcyA1 TRP 30 HB2 -0.40 0.05 0.00 -0.04 3.23 2.84 2dcyA1 TRP 30 HB3 -0.38 -0.05 -0.29 -0.04 3.23 2.47 2dcyA1 TRP 30 HD1 0.10 0.16 -0.51 -0.04 7.22 6.93 2dcyA1 TRP 30 HE1 0.18 0.01 -0.54 -0.04 10.20 9.81 2dcyA1 TRP 30 HE3 0.09 -0.08 -0.61 -0.04 7.59 6.94 2dcyA1 TRP 30 HZ2 0.04 0.00 -0.30 -0.04 7.44 7.13 2dcyA1 TRP 30 HZ3 0.23 -0.02 -0.57 -0.04 7.13 6.73 2dcyA1 TRP 30 HH2 -0.06 0.04 -0.39 -0.04 7.19 6.74 2dcyA1 SER 31 H 0.09 0.60 0.34 -0.55 8.46 8.95 2dcyA1 SER 31 HA -0.05 0.04 0.89 -0.75 4.49 4.62 2dcyA1 SER 31 HB2 -0.04 -0.00 0.03 -0.04 3.95 3.90 2dcyA1 SER 31 HB3 -0.08 0.08 -0.04 -0.04 3.93 3.84 2dcyA1 ASN 32 H 0.02 0.15 0.07 -0.55 8.53 8.22 2dcyA1 ASN 32 HA 0.01 0.05 0.28 -0.75 4.76 4.35 2dcyA1 ASN 32 HB2 -0.00 0.06 0.02 -0.04 2.88 2.91 2dcyA1 ASN 32 HB3 -0.01 0.02 0.19 -0.04 2.79 2.94 2dcyA1 ASN 32 HD21 -0.03 0.02 0.00 -0.04 7.03 6.99 2dcyA1 ASN 32 HD22 -0.01 0.04 0.05 -0.04 7.74 7.78 2dcyA1 THR 33 H 0.13 0.29 -0.10 -0.55 8.28 8.06 2dcyA1 THR 33 HA 0.03 0.15 -0.22 -0.75 4.39 3.60 2dcyA1 THR 33 HB 0.18 -0.03 -0.20 -0.04 4.32 4.24 2dcyA1 THR 33 HG23 0.15 0.03 -0.25 -0.04 1.22 1.11 2dcyA1 GLY 34 H 0.02 0.19 -0.11 -0.55 8.43 7.99 2dcyA1 GLY 34 HA2 -0.05 0.21 0.72 -0.51 4.01 4.37 2dcyA1 GLY 34 HA3 0.04 -0.03 0.44 -0.51 4.01 3.95 2dcyA1 ASN 35 H 0.17 0.13 0.19 -0.55 8.53 8.46 2dcyA1 ASN 35 HA 0.18 0.48 1.04 -0.75 4.76 5.71 2dcyA1 ASN 35 HB2 0.38 -0.01 0.09 -0.04 2.88 3.29 2dcyA1 ASN 35 HB3 0.37 -0.06 0.12 -0.04 2.79 3.18 2dcyA1 ASN 35 HD21 0.06 -0.04 -0.06 -0.04 7.03 6.94 2dcyA1 ASN 35 HD22 0.06 0.40 0.22 -0.04 7.74 8.38 2dcyA1 PHE 36 H -0.26 0.56 0.34 -0.55 8.34 8.43 2dcyA1 PHE 36 HA -0.07 0.11 0.74 -0.75 4.62 4.65 2dcyA1 PHE 36 HB2 -0.16 0.17 0.13 -0.04 3.15 3.25 2dcyA1 PHE 36 HB3 -0.19 -0.06 -0.23 -0.04 3.06 2.54 2dcyA1 PHE 36 HD2 -0.16 0.03 -0.36 -0.04 7.28 6.75 2dcyA1 PHE 36 HE2 -0.54 0.02 -0.32 -0.04 7.38 6.50 2dcyA1 PHE 36 HZ -2.60 0.03 -0.40 -0.04 7.32 4.31 2dcyA1 VAL 37 H 0.37 0.62 0.27 -0.55 8.24 8.95 2dcyA1 VAL 37 HA -0.18 0.23 0.80 -0.75 4.13 4.23 2dcyA1 VAL 37 HB -0.01 -0.07 -0.04 -0.04 2.12 1.97 2dcyA1 VAL 37 HG13 -0.59 -0.00 -0.27 -0.04 0.97 0.06 2dcyA1 VAL 37 HG23 -0.15 -0.01 -0.26 -0.04 0.95 0.49 2dcyA1 VAL 38 H -0.07 0.71 0.26 -0.55 8.24 8.59 2dcyA1 VAL 38 HA -0.40 0.28 0.76 -0.75 4.13 4.01 2dcyA1 VAL 38 HB 0.04 -0.01 0.03 -0.04 2.12 2.14 2dcyA1 VAL 38 HG13 -0.41 0.02 -0.12 -0.04 0.97 0.42 2dcyA1 VAL 38 HG23 -0.01 -0.03 -0.21 -0.04 0.95 0.66 2dcyA1 GLY 39 H -0.78 0.63 0.32 -0.55 8.43 8.06 2dcyA1 GLY 39 HA2 -0.98 0.08 0.36 -0.51 4.01 2.97 2dcyA1 GLY 39 HA3 -0.25 0.05 0.32 -0.51 4.01 3.62 2dcyA1 LYS 40 H -0.12 0.40 0.26 -0.55 8.42 8.41 2dcyA1 LYS 40 HA 0.05 0.30 1.02 -0.75 4.32 4.94 2dcyA1 LYS 40 HB2 0.26 0.01 0.12 -0.04 1.87 2.21 2dcyA1 LYS 40 HB3 0.04 0.03 0.04 -0.04 1.79 1.85 2dcyA1 LYS 40 HG2 0.38 0.03 0.02 -0.04 1.46 1.85 2dcyA1 LYS 40 HG3 0.37 -0.09 -0.20 -0.04 1.46 1.50 2dcyA1 LYS 40 HD2 0.27 0.02 -0.55 -0.04 1.69 1.39 2dcyA1 LYS 40 HD3 0.09 -0.02 -0.07 -0.04 1.68 1.64 2dcyA1 LYS 40 HE2 -0.05 -0.06 -0.09 -0.04 2.99 2.75 2dcyA1 LYS 40 HE3 -0.15 -0.16 -0.06 -0.04 2.99 2.58 2dcyA1 GLY 41 H -0.11 0.54 0.23 -0.55 8.43 8.55 2dcyA1 GLY 41 HA2 -1.20 0.07 0.49 -0.51 4.01 2.86 2dcyA1 GLY 41 HA3 -0.15 0.18 0.66 -0.51 4.01 4.19 2dcyA1 TRP 42 H 0.34 0.75 0.27 -0.55 7.97 8.78 2dcyA1 TRP 42 HA 0.14 -0.00 0.81 -0.75 4.62 4.82 2dcyA1 TRP 42 HB2 0.06 0.05 -0.01 -0.04 3.23 3.30 2dcyA1 TRP 42 HB3 0.06 0.04 -0.03 -0.04 3.23 3.26 2dcyA1 TRP 42 HD1 0.08 -0.02 0.01 -0.04 7.22 7.25 2dcyA1 TRP 42 HE1 0.09 0.27 -0.07 -0.04 10.20 10.45 2dcyA1 TRP 42 HE3 0.05 0.19 0.09 -0.04 7.59 7.88 2dcyA1 TRP 42 HZ2 0.10 0.01 -0.10 -0.04 7.44 7.41 2dcyA1 TRP 42 HZ3 0.03 -0.04 -0.01 -0.04 7.13 7.07 2dcyA1 TRP 42 HH2 0.03 0.13 0.06 -0.04 7.19 7.38 2dcyA1 THR 43 H 0.25 0.16 0.08 -0.55 8.28 8.23 2dcyA1 THR 43 HA -0.14 0.03 0.40 -0.75 4.39 3.91 2dcyA1 THR 43 HB 0.15 0.00 0.07 -0.04 4.32 4.50 2dcyA1 THR 43 HG23 0.10 0.01 -0.06 -0.04 1.22 1.23 2dcyA1 THR 44 H 0.19 0.05 -0.18 -0.55 8.28 7.80 2dcyA1 THR 44 HA 0.13 0.32 0.74 -0.75 4.39 4.82 2dcyA1 THR 44 HB 0.09 -0.09 0.11 -0.04 4.32 4.39 2dcyA1 THR 44 HG23 0.09 0.07 -0.03 -0.04 1.22 1.31 2dcyA1 GLY 45 H 0.23 0.80 0.01 -0.55 8.43 8.93 2dcyA1 GLY 45 HA2 0.09 -0.03 0.45 -0.51 4.01 4.01 2dcyA1 GLY 45 HA3 0.35 0.07 0.17 -0.51 4.01 4.08 2dcyA1 SER 46 H -0.25 0.20 0.14 -0.55 8.46 8.00 2dcyA1 SER 46 HA -1.17 0.27 0.66 -0.75 4.49 3.50 2dcyA1 SER 46 HB2 -0.29 0.19 -0.12 -0.04 3.95 3.69 2dcyA1 SER 46 HB3 -0.28 -0.04 0.02 -0.04 3.93 3.58 2dcyA1 PRO 47 HA -0.28 0.12 0.47 -0.51 4.44 4.23 2dcyA1 PRO 47 HB2 -0.64 0.02 0.03 -0.04 2.28 1.65 2dcyA1 PRO 47 HB3 -0.14 0.06 0.03 -0.04 2.02 1.93 2dcyA1 PRO 47 HG2 -0.83 0.03 -0.04 -0.04 2.03 1.14 2dcyA1 PRO 47 HG3 -0.22 0.12 0.00 -0.04 2.03 1.89 2dcyA1 PRO 47 HD2 -0.64 0.11 0.17 -0.04 3.68 3.28 2dcyA1 PRO 47 HD3 -1.98 0.22 0.06 -0.04 3.65 1.91 2dcyA1 PHE 48 H -0.22 0.05 -0.44 -0.55 8.34 7.18 2dcyA1 PHE 48 HA -0.16 0.14 0.75 -0.75 4.62 4.60 2dcyA1 PHE 48 HB2 -0.19 0.02 -0.04 -0.04 3.15 2.90 2dcyA1 PHE 48 HB3 -0.14 0.01 0.08 -0.04 3.06 2.97 2dcyA1 PHE 48 HD2 -0.17 -0.01 -0.03 -0.04 7.28 7.04 2dcyA1 PHE 48 HE2 -0.10 0.02 -0.05 -0.04 7.38 7.22 2dcyA1 PHE 48 HZ -0.07 0.03 -0.05 -0.04 7.32 7.18 2dcyA1 ARG 49 H -0.10 0.26 -0.24 -0.55 8.46 7.82 2dcyA1 ARG 49 HA -0.16 0.08 0.38 -0.75 4.34 3.89 2dcyA1 ARG 49 HB2 -0.30 -0.04 0.08 -0.04 1.90 1.60 2dcyA1 ARG 49 HB3 -0.22 -0.01 0.03 -0.04 1.80 1.56 2dcyA1 ARG 49 HG2 -0.47 0.13 -0.29 -0.04 1.67 1.00 2dcyA1 ARG 49 HG3 -0.56 0.00 0.02 -0.04 1.67 1.09 2dcyA1 ARG 49 HD2 -0.84 -0.05 -0.11 -0.04 3.22 2.18 2dcyA1 ARG 49 HD3 -2.34 0.06 -0.05 -0.04 3.22 0.85 2dcyA1 THR 50 H -0.14 0.21 0.22 -0.55 8.28 8.02 2dcyA1 THR 50 HA -0.04 0.12 0.97 -0.75 4.39 4.69 2dcyA1 THR 50 HB -0.06 0.01 0.19 -0.04 4.32 4.42 2dcyA1 THR 50 HG23 -0.04 -0.01 -0.19 -0.04 1.22 0.94 2dcyA1 ILE 51 H -0.02 0.53 0.24 -0.55 8.25 8.45 2dcyA1 ILE 51 HA 0.03 0.24 0.87 -0.75 4.18 4.57 2dcyA1 ILE 51 HB 0.06 -0.07 0.17 -0.04 1.89 2.01 2dcyA1 ILE 51 HG12 0.19 -0.01 -0.10 -0.04 1.49 1.54 2dcyA1 ILE 51 HG13 -0.10 0.06 -0.16 -0.04 1.21 0.97 2dcyA1 ILE 51 HG23 0.26 0.01 -0.15 -0.04 0.93 1.01 2dcyA1 ILE 51 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.58 2dcyA1 ASN 52 H -0.17 0.75 0.24 -0.55 8.53 8.80 2dcyA1 ASN 52 HA -0.40 0.28 1.11 -0.75 4.76 4.99 2dcyA1 ASN 52 HB2 -2.09 -0.08 0.15 -0.04 2.88 0.83 2dcyA1 ASN 52 HB3 -1.58 0.01 0.10 -0.04 2.79 1.27 2dcyA1 ASN 52 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.88 2dcyA1 ASN 52 HD22 -0.26 0.01 0.07 -0.04 7.74 7.52 2dcyA1 TYR 53 H -0.60 0.68 0.41 -0.55 8.29 8.24 2dcyA1 TYR 53 HA -0.26 0.30 0.68 -0.75 4.56 4.52 2dcyA1 TYR 53 HB2 0.04 0.02 0.06 -0.04 3.06 3.14 2dcyA1 TYR 53 HB3 -0.05 0.02 -0.16 -0.04 2.98 2.75 2dcyA1 TYR 53 HD2 -0.02 -0.03 -0.31 -0.04 7.15 6.75 2dcyA1 TYR 53 HE2 -0.01 -0.00 -0.14 -0.04 6.85 6.66 2dcyA1 ASN 54 H 0.39 0.57 0.27 -0.55 8.53 9.22 2dcyA1 ASN 54 HA 0.04 0.27 0.62 -0.75 4.76 4.93 2dcyA1 ASN 54 HB2 0.43 0.00 -0.21 -0.04 2.88 3.06 2dcyA1 ASN 54 HB3 0.35 -0.05 0.07 -0.04 2.79 3.12 2dcyA1 ASN 54 HD21 0.09 0.27 -0.28 -0.04 7.03 7.07 2dcyA1 ASN 54 HD22 0.17 -0.08 -0.28 -0.04 7.74 7.52 2dcyA1 ALA 55 H 0.19 0.23 0.06 -0.55 8.40 8.32 2dcyA1 ALA 55 HA 0.17 0.20 1.07 -0.75 4.34 5.03 2dcyA1 ALA 55 HB3 0.22 0.02 0.09 -0.04 1.41 1.71 2dcyA1 GLY 56 H 0.12 0.26 0.11 -0.55 8.43 8.38 2dcyA1 GLY 56 HA2 0.10 0.06 0.49 -0.51 4.01 4.15 2dcyA1 GLY 56 HA3 0.09 -0.00 0.30 -0.51 4.01 3.89 2dcyA1 VAL 57 H 0.15 0.36 0.07 -0.55 8.24 8.28 2dcyA1 VAL 57 HA 0.13 0.20 0.67 -0.75 4.13 4.38 2dcyA1 VAL 57 HB 0.13 -0.13 -0.05 -0.04 2.12 2.03 2dcyA1 VAL 57 HG13 0.07 0.02 -0.26 -0.04 0.97 0.76 2dcyA1 VAL 57 HG23 0.06 0.01 -0.18 -0.04 0.95 0.80 2dcyA1 TRP 58 H 0.21 0.26 -0.08 -0.55 7.97 7.81 2dcyA1 TRP 58 HA 0.16 0.07 0.72 -0.75 4.62 4.82 2dcyA1 TRP 58 HB2 0.12 -0.00 -0.07 -0.04 3.23 3.24 2dcyA1 TRP 58 HB3 0.08 0.03 0.10 -0.04 3.23 3.40 2dcyA1 TRP 58 HD1 0.02 0.04 0.04 -0.04 7.22 7.28 2dcyA1 TRP 58 HE1 0.02 0.06 -0.05 -0.04 10.20 10.18 2dcyA1 TRP 58 HE3 0.24 0.02 0.09 -0.04 7.59 7.89 2dcyA1 TRP 58 HZ2 0.27 0.03 -0.50 -0.04 7.44 7.21 2dcyA1 TRP 58 HZ3 0.30 -0.04 -0.17 -0.04 7.13 7.18 2dcyA1 TRP 58 HH2 0.22 -0.03 -0.46 -0.04 7.19 6.88 2dcyA1 ALA 59 H -0.14 0.65 0.13 -0.55 8.40 8.50 2dcyA1 ALA 59 HA -0.34 0.27 0.90 -0.75 4.34 4.41 2dcyA1 ALA 59 HB3 -0.15 -0.02 0.05 -0.04 1.41 1.25 2dcyA1 PRO 60 HA -0.20 0.03 0.53 -0.51 4.44 4.29 2dcyA1 PRO 60 HB2 0.04 0.09 -0.15 -0.04 2.28 2.22 2dcyA1 PRO 60 HB3 -0.11 -0.03 -0.11 -0.04 2.02 1.72 2dcyA1 PRO 60 HG2 -0.31 0.03 0.07 -0.04 2.03 1.78 2dcyA1 PRO 60 HG3 -0.56 0.07 -0.28 -0.04 2.03 1.22 2dcyA1 PRO 60 HD2 -0.97 0.32 -0.10 -0.04 3.68 2.88 2dcyA1 PRO 60 HD3 -2.62 0.01 -0.29 -0.04 3.65 0.71 2dcyA1 ASN 61 H -0.20 0.77 0.30 -0.55 8.53 8.86 2dcyA1 ASN 61 HA -0.09 0.12 0.81 -0.75 4.76 4.84 2dcyA1 ASN 61 HB2 -0.20 0.03 -0.03 -0.04 2.88 2.63 2dcyA1 ASN 61 HB3 -0.19 -0.08 0.14 -0.04 2.79 2.63 2dcyA1 ASN 61 HD21 -0.08 -0.00 0.00 -0.04 7.03 6.91 2dcyA1 ASN 61 HD22 -0.13 -0.01 -0.01 -0.04 7.74 7.55 2dcyA1 GLY 62 H 0.03 0.22 0.03 -0.55 8.43 8.16 2dcyA1 GLY 62 HA2 0.08 0.05 0.37 -0.51 4.01 4.00 2dcyA1 GLY 62 HA3 0.09 0.23 0.99 -0.51 4.01 4.81 2dcyA1 ASN 63 H 0.15 0.34 0.11 -0.55 8.53 8.58 2dcyA1 ASN 63 HA 0.27 -0.09 0.52 -0.75 4.76 4.70 2dcyA1 ASN 63 HB2 0.17 -0.01 0.08 -0.04 2.88 3.08 2dcyA1 ASN 63 HB3 0.15 0.33 0.23 -0.04 2.79 3.46 2dcyA1 ASN 63 HD21 0.04 0.00 -0.11 -0.04 7.03 6.93 2dcyA1 ASN 63 HD22 0.14 0.05 -0.04 -0.04 7.74 7.85 2dcyA1 GLY 64 H 0.34 0.18 0.37 -0.55 8.43 8.78 2dcyA1 GLY 64 HA2 -0.00 0.16 0.65 -0.51 4.01 4.31 2dcyA1 GLY 64 HA3 0.38 0.02 0.31 -0.51 4.01 4.21 2dcyA1 TYR 65 H 0.18 0.60 0.29 -0.55 8.29 8.81 2dcyA1 TYR 65 HA 0.46 0.25 1.06 -0.75 4.56 5.58 2dcyA1 TYR 65 HB2 0.16 -0.09 -0.01 -0.04 3.06 3.07 2dcyA1 TYR 65 HB3 0.23 0.06 -0.03 -0.04 2.98 3.20 2dcyA1 TYR 65 HD2 0.27 0.06 -0.15 -0.04 7.15 7.29 2dcyA1 TYR 65 HE2 0.19 0.06 -0.15 -0.04 6.85 6.90 2dcyA1 LEU 66 H 0.01 0.68 0.22 -0.55 8.37 8.72 2dcyA1 LEU 66 HA -0.42 0.30 0.91 -0.75 4.35 4.39 2dcyA1 LEU 66 HB2 -2.58 0.01 0.00 -0.04 1.64 -0.97 2dcyA1 LEU 66 HB3 -0.89 -0.09 0.20 -0.04 1.64 0.82 2dcyA1 LEU 66 HG -0.46 -0.05 -0.14 -0.04 1.64 0.96 2dcyA1 LEU 66 HD13 -0.37 0.04 -0.04 -0.04 0.93 0.51 2dcyA1 LEU 66 HD23 -0.45 -0.00 -0.03 -0.04 0.89 0.36 2dcyA1 THR 67 H -0.07 0.66 0.24 -0.55 8.28 8.57 2dcyA1 THR 67 HA 0.05 0.17 1.08 -0.75 4.39 4.94 2dcyA1 THR 67 HB 0.21 -0.04 -0.43 -0.04 4.32 4.02 2dcyA1 THR 67 HG23 0.27 0.00 -0.27 -0.04 1.22 1.18 2dcyA1 LEU 68 H 0.03 0.48 0.35 -0.55 8.37 8.68 2dcyA1 LEU 68 HA 0.01 0.22 0.90 -0.75 4.35 4.72 2dcyA1 LEU 68 HB2 -0.02 0.02 0.17 -0.04 1.64 1.76 2dcyA1 LEU 68 HB3 0.00 -0.17 0.15 -0.04 1.64 1.58 2dcyA1 LEU 68 HG -0.08 0.03 -0.19 -0.04 1.64 1.36 2dcyA1 LEU 68 HD13 0.00 0.05 -0.09 -0.04 0.93 0.85 2dcyA1 LEU 68 HD23 -0.47 -0.01 -0.12 -0.04 0.89 0.25 2dcyA1 TYR 69 H -0.01 0.53 0.32 -0.55 8.29 8.57 2dcyA1 TYR 69 HA -0.63 0.38 0.93 -0.75 4.56 4.49 2dcyA1 TYR 69 HB2 -0.22 0.05 -0.37 -0.04 3.06 2.47 2dcyA1 TYR 69 HB3 -0.13 -0.06 -0.09 -0.04 2.98 2.66 2dcyA1 TYR 69 HD2 -0.72 0.00 -0.18 -0.04 7.15 6.21 2dcyA1 TYR 69 HE2 -0.22 -0.03 -0.17 -0.04 6.85 6.40 2dcyA1 GLY 70 H -1.71 0.55 0.32 -0.55 8.43 7.05 2dcyA1 GLY 70 HA2 -0.80 0.05 0.31 -0.51 4.01 3.06 2dcyA1 GLY 70 HA3 -0.79 0.10 0.54 -0.51 4.01 3.34 2dcyA1 TRP 71 H -0.40 0.44 0.23 -0.55 7.97 7.69 2dcyA1 TRP 71 HA -0.58 0.33 1.17 -0.75 4.62 4.80 2dcyA1 TRP 71 HB2 -0.61 -0.12 0.02 -0.04 3.23 2.49 2dcyA1 TRP 71 HB3 -0.48 0.13 0.07 -0.04 3.23 2.91 2dcyA1 TRP 71 HD1 -1.21 -0.03 -0.19 -0.04 7.22 5.75 2dcyA1 TRP 71 HE1 -0.18 0.01 -0.14 -0.04 10.20 9.84 2dcyA1 TRP 71 HE3 -0.53 0.15 -0.21 -0.04 7.59 6.96 2dcyA1 TRP 71 HZ2 -0.26 0.06 -0.08 -0.04 7.44 7.12 2dcyA1 TRP 71 HZ3 -1.49 0.03 -0.18 -0.04 7.13 5.45 2dcyA1 TRP 71 HH2 -0.84 0.16 -0.02 -0.04 7.19 6.45 2dcyA1 THR 72 H -0.16 0.48 0.39 -0.55 8.28 8.44 2dcyA1 THR 72 HA -0.37 0.16 0.79 -0.75 4.39 4.22 2dcyA1 THR 72 HB -0.59 0.14 0.02 -0.04 4.32 3.85 2dcyA1 THR 72 HG23 -1.21 0.00 -0.16 -0.04 1.22 -0.19 2dcyA1 ARG 73 H -0.23 0.85 0.27 -0.55 8.46 8.79 2dcyA1 ARG 73 HA -0.13 0.03 0.28 -0.75 4.34 3.76 2dcyA1 ARG 73 HB2 -0.12 0.05 0.01 -0.04 1.90 1.80 2dcyA1 ARG 73 HB3 -0.11 -0.06 0.03 -0.04 1.80 1.63 2dcyA1 ARG 73 HG2 -0.17 -0.03 0.00 -0.04 1.67 1.43 2dcyA1 ARG 73 HG3 -0.19 -0.01 -0.30 -0.04 1.67 1.13 2dcyA1 ARG 73 HD2 -0.13 0.03 -0.12 -0.04 3.22 2.96 2dcyA1 ARG 73 HD3 -0.12 -0.00 -0.05 -0.04 3.22 3.01 2dcyA1 SER 74 H -0.08 0.08 -0.03 -0.55 8.46 7.88 2dcyA1 SER 74 HA -0.05 0.03 0.35 -0.75 4.49 4.06 2dcyA1 SER 74 HB2 -0.06 -0.04 0.22 -0.04 3.95 4.04 2dcyA1 SER 74 HB3 -0.03 0.07 0.17 -0.04 3.93 4.09 2dcyA1 PRO 75 HA -0.06 -0.10 0.34 -0.51 4.44 4.12 2dcyA1 PRO 75 HB2 -0.03 0.12 -0.06 -0.04 2.28 2.26 2dcyA1 PRO 75 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 2dcyA1 PRO 75 HG2 -0.06 0.08 -0.17 -0.04 2.03 1.84 2dcyA1 PRO 75 HG3 -0.01 0.07 -0.05 -0.04 2.03 2.00 2dcyA1 PRO 75 HD2 -0.07 0.10 -0.09 -0.04 3.68 3.57 2dcyA1 PRO 75 HD3 -0.03 0.16 0.07 -0.04 3.65 3.81 2dcyA1 LEU 76 H -0.05 0.11 0.13 -0.55 8.37 8.02 2dcyA1 LEU 76 HA -0.08 0.38 0.75 -0.75 4.35 4.64 2dcyA1 LEU 76 HB2 -0.07 -0.07 0.19 -0.04 1.64 1.65 2dcyA1 LEU 76 HB3 0.02 0.05 0.24 -0.04 1.64 1.91 2dcyA1 LEU 76 HG -0.03 0.03 -0.24 -0.04 1.64 1.35 2dcyA1 LEU 76 HD13 -0.27 0.03 0.01 -0.04 0.93 0.66 2dcyA1 LEU 76 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 2dcyA1 ILE 77 H -0.09 0.55 0.37 -0.55 8.25 8.53 2dcyA1 ILE 77 HA -0.19 0.30 1.00 -0.75 4.18 4.54 2dcyA1 ILE 77 HB -0.32 -0.15 0.04 -0.04 1.89 1.42 2dcyA1 ILE 77 HG12 -0.21 -0.08 -0.77 -0.04 1.49 0.39 2dcyA1 ILE 77 HG13 -0.33 0.04 -0.12 -0.04 1.21 0.75 2dcyA1 ILE 77 HG23 -0.87 0.01 -0.27 -0.04 0.93 -0.23 2dcyA1 ILE 77 HD13 -0.49 0.01 -0.06 -0.04 0.88 0.29 2dcyA1 GLU 78 H -0.34 0.48 0.29 -0.55 8.60 8.49 2dcyA1 GLU 78 HA -1.59 0.22 1.03 -0.75 4.29 3.20 2dcyA1 GLU 78 HB2 -1.98 -0.06 0.04 -0.04 2.09 0.05 2dcyA1 GLU 78 HB3 -0.53 -0.03 0.13 -0.04 1.99 1.52 2dcyA1 GLU 78 HG2 -1.09 0.05 -0.12 -0.04 2.34 1.14 2dcyA1 GLU 78 HG3 -2.40 0.01 0.03 -0.04 2.34 -0.06 2dcyA1 TYR 79 H -1.33 0.67 0.32 -0.55 8.29 7.40 2dcyA1 TYR 79 HA -0.50 0.34 1.14 -0.75 4.56 4.78 2dcyA1 TYR 79 HB2 0.13 0.02 -0.04 -0.04 3.06 3.12 2dcyA1 TYR 79 HB3 -0.24 -0.03 -0.22 -0.04 2.98 2.45 2dcyA1 TYR 79 HD2 -0.08 0.01 -0.47 -0.04 7.15 6.57 2dcyA1 TYR 79 HE2 -0.33 0.01 -0.38 -0.04 6.85 6.12 2dcyA1 TYR 80 H 0.15 0.51 0.26 -0.55 8.29 8.66 2dcyA1 TYR 80 HA -0.03 0.41 0.95 -0.75 4.56 5.14 2dcyA1 TYR 80 HB2 -0.40 -0.01 0.07 -0.04 3.06 2.68 2dcyA1 TYR 80 HB3 0.01 -0.02 -0.13 -0.04 2.98 2.80 2dcyA1 TYR 80 HD2 -0.74 0.05 -0.22 -0.04 7.15 6.19 2dcyA1 TYR 80 HE2 -0.27 -0.03 -0.19 -0.04 6.85 6.32 2dcyA1 VAL 81 H 0.17 0.40 0.14 -0.55 8.24 8.40 2dcyA1 VAL 81 HA 0.20 0.27 0.83 -0.75 4.13 4.67 2dcyA1 VAL 81 HB -0.06 -0.11 0.18 -0.04 2.12 2.09 2dcyA1 VAL 81 HG13 -0.41 -0.00 -0.13 -0.04 0.97 0.39 2dcyA1 VAL 81 HG23 -0.14 -0.01 -0.15 -0.04 0.95 0.61 2dcyA1 VAL 82 H 0.34 0.79 0.25 -0.55 8.24 9.07 2dcyA1 VAL 82 HA 0.22 0.06 0.71 -0.75 4.13 4.36 2dcyA1 VAL 82 HB 0.23 -0.02 0.26 -0.04 2.12 2.55 2dcyA1 VAL 82 HG13 0.25 -0.01 -0.08 -0.04 0.97 1.09 2dcyA1 VAL 82 HG23 0.21 0.00 -0.08 -0.04 0.95 1.04 2dcyA1 ASP 83 H 0.14 0.51 0.54 -0.55 8.40 9.04 2dcyA1 ASP 83 HA 0.29 0.11 0.88 -0.75 4.63 5.16 2dcyA1 ASP 83 HB2 0.09 0.03 0.15 -0.04 2.71 2.94 2dcyA1 ASP 83 HB3 0.15 0.01 0.05 -0.04 2.70 2.87 2dcyA1 SER 84 H 0.10 0.42 0.39 -0.55 8.46 8.81 2dcyA1 SER 84 HA -0.32 0.13 0.59 -0.75 4.49 4.13 2dcyA1 SER 84 HB2 -0.12 0.12 -0.02 -0.04 3.95 3.88 2dcyA1 SER 84 HB3 -0.46 -0.07 0.06 -0.04 3.93 3.41 2dcyA1 TRP 85 H -0.16 0.37 0.28 -0.55 7.97 7.91 2dcyA1 TRP 85 HA 0.68 0.20 0.87 -0.75 4.62 5.61 2dcyA1 TRP 85 HB2 0.36 0.03 0.16 -0.04 3.23 3.74 2dcyA1 TRP 85 HB3 0.28 -0.00 -0.03 -0.04 3.23 3.44 2dcyA1 TRP 85 HD1 0.15 0.03 -0.62 -0.04 7.22 6.74 2dcyA1 TRP 85 HE1 0.06 0.01 -0.18 -0.04 10.20 10.05 2dcyA1 TRP 85 HE3 0.10 -0.05 -0.49 -0.04 7.59 7.10 2dcyA1 TRP 85 HZ2 0.03 0.01 -0.13 -0.04 7.44 7.31 2dcyA1 TRP 85 HZ3 0.04 0.03 -0.29 -0.04 7.13 6.87 2dcyA1 TRP 85 HH2 0.02 0.03 -0.58 -0.04 7.19 6.61 2dcyA1 GLY 86 H 0.64 0.13 0.24 -0.55 8.43 8.90 2dcyA1 GLY 86 HA2 0.12 0.22 0.87 -0.51 4.01 4.71 2dcyA1 GLY 86 HA3 0.22 0.20 0.55 -0.51 4.01 4.47 2dcyA1 THR 87 H 0.24 0.34 0.00 -0.55 8.28 8.31 2dcyA1 THR 87 HA 0.23 0.22 0.65 -0.75 4.39 4.74 2dcyA1 THR 87 HB 0.15 0.04 0.09 -0.04 4.32 4.55 2dcyA1 THR 87 HG23 0.09 0.00 0.04 -0.04 1.22 1.32 2dcyA1 TYR 88 H 0.44 0.03 -0.26 -0.55 8.29 7.95 2dcyA1 TYR 88 HA 0.06 0.20 0.83 -0.75 4.56 4.90 2dcyA1 TYR 88 HB2 0.09 0.03 -0.15 -0.04 3.06 2.99 2dcyA1 TYR 88 HB3 0.16 -0.11 0.00 -0.04 2.98 2.99 2dcyA1 TYR 88 HD2 0.09 -0.03 -0.13 -0.04 7.15 7.05 2dcyA1 TYR 88 HE2 -0.09 -0.01 -0.11 -0.04 6.85 6.59 2dcyA1 ARG 89 H -0.44 0.19 -0.01 -0.55 8.46 7.65 2dcyA1 ARG 89 HA -1.46 0.14 0.64 -0.75 4.34 2.91 2dcyA1 ARG 89 HB2 -1.13 0.00 -0.05 -0.04 1.90 0.68 2dcyA1 ARG 89 HB3 -0.64 -0.04 0.05 -0.04 1.80 1.13 2dcyA1 ARG 89 HG2 -0.86 0.08 -0.33 -0.04 1.67 0.53 2dcyA1 ARG 89 HG3 -2.11 0.01 -0.10 -0.04 1.67 -0.58 2dcyA1 ARG 89 HD2 -0.51 -0.02 -0.11 -0.04 3.22 2.54 2dcyA1 ARG 89 HD3 -0.35 -0.07 -0.09 -0.04 3.22 2.67 2dcyA1 PRO 90 HA -0.97 0.02 0.35 -0.51 4.44 3.33 2dcyA1 PRO 90 HB2 -1.46 0.02 -0.18 -0.04 2.28 0.63 2dcyA1 PRO 90 HB3 -0.68 -0.00 -0.06 -0.04 2.02 1.24 2dcyA1 PRO 90 HG2 -0.57 0.01 -0.01 -0.04 2.03 1.42 2dcyA1 PRO 90 HG3 -1.05 -0.00 -0.03 -0.04 2.03 0.90 2dcyA1 PRO 90 HD2 -0.83 0.09 0.11 -0.04 3.68 3.01 2dcyA1 PRO 90 HD3 -0.47 0.23 0.14 -0.04 3.65 3.52 2dcyA1 THR 91 H -0.66 0.22 0.17 -0.55 8.28 7.47 2dcyA1 THR 91 HA -1.70 0.13 0.51 -0.75 4.39 2.58 2dcyA1 THR 91 HB -0.94 -0.03 0.06 -0.04 4.32 3.37 2dcyA1 THR 91 HG23 -0.52 0.06 -0.31 -0.04 1.22 0.41 2dcyA1 GLY 92 H -1.19 0.21 -0.04 -0.55 8.43 6.86 2dcyA1 GLY 92 HA2 -0.26 0.09 0.50 -0.51 4.01 3.84 2dcyA1 GLY 92 HA3 -0.27 0.06 0.23 -0.51 4.01 3.52 2dcyA1 THR 93 H 0.02 0.70 0.32 -0.55 8.28 8.76 2dcyA1 THR 93 HA 0.06 0.03 0.59 -0.75 4.39 4.32 2dcyA1 THR 93 HB 0.04 0.01 0.29 -0.04 4.32 4.62 2dcyA1 THR 93 HG23 0.02 0.02 -0.04 -0.04 1.22 1.18 2dcyA1 TYR 94 H 0.22 0.12 0.28 -0.55 8.29 8.36 2dcyA1 TYR 94 HA 0.05 0.11 0.53 -0.75 4.56 4.50 2dcyA1 TYR 94 HB2 0.14 0.02 0.14 -0.04 3.06 3.32 2dcyA1 TYR 94 HB3 0.03 -0.02 0.18 -0.04 2.98 3.12 2dcyA1 TYR 94 HD2 -0.17 0.01 -0.04 -0.04 7.15 6.91 2dcyA1 TYR 94 HE2 -0.11 0.01 -0.03 -0.04 6.85 6.68 2dcyA1 LYS 95 H -0.73 0.61 0.45 -0.55 8.42 8.20 2dcyA1 LYS 95 HA -0.34 0.18 0.92 -0.75 4.32 4.33 2dcyA1 LYS 95 HB2 -0.56 -0.05 -0.04 -0.04 1.87 1.18 2dcyA1 LYS 95 HB3 -0.40 0.03 -0.02 -0.04 1.79 1.35 2dcyA1 LYS 95 HG2 -0.22 0.08 -0.17 -0.04 1.46 1.10 2dcyA1 LYS 95 HG3 -0.25 -0.03 -0.25 -0.04 1.46 0.89 2dcyA1 LYS 95 HD2 -0.13 0.08 -0.46 -0.04 1.69 1.14 2dcyA1 LYS 95 HD3 -0.08 -0.08 -0.17 -0.04 1.68 1.29 2dcyA1 LYS 95 HE2 -0.11 0.01 -0.09 -0.04 2.99 2.75 2dcyA1 LYS 95 HE3 -0.10 0.04 0.00 -0.04 2.99 2.89 2dcyA1 GLY 96 H -1.12 0.24 0.36 -0.55 8.43 7.37 2dcyA1 GLY 96 HA2 -0.30 0.04 0.40 -0.51 4.01 3.64 2dcyA1 GLY 96 HA3 -0.38 0.16 0.47 -0.51 4.01 3.74 2dcyA1 THR 97 H 0.01 0.25 0.23 -0.55 8.28 8.22 2dcyA1 THR 97 HA 0.02 0.28 1.08 -0.75 4.39 5.02 2dcyA1 THR 97 HB 0.08 0.04 0.08 -0.04 4.32 4.48 2dcyA1 THR 97 HG23 0.13 -0.02 -0.16 -0.04 1.22 1.12 2dcyA1 VAL 98 H 0.12 0.61 0.33 -0.55 8.24 8.75 2dcyA1 VAL 98 HA 0.02 0.10 0.66 -0.75 4.13 4.16 2dcyA1 VAL 98 HB -0.01 0.09 -0.11 -0.04 2.12 2.06 2dcyA1 VAL 98 HG13 -0.00 -0.01 -0.14 -0.04 0.97 0.78 2dcyA1 VAL 98 HG23 -0.22 0.03 -0.16 -0.04 0.95 0.55 2dcyA1 LYS 99 H 0.01 0.18 0.16 -0.55 8.42 8.20 2dcyA1 LYS 99 HA 0.13 0.28 1.09 -0.75 4.32 5.07 2dcyA1 LYS 99 HB2 0.01 -0.03 0.15 -0.04 1.87 1.96 2dcyA1 LYS 99 HB3 0.04 -0.00 0.01 -0.04 1.79 1.79 2dcyA1 LYS 99 HG2 0.06 0.06 -0.00 -0.04 1.46 1.53 2dcyA1 LYS 99 HG3 0.04 -0.06 -0.06 -0.04 1.46 1.34 2dcyA1 LYS 99 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 2dcyA1 LYS 99 HD3 0.03 0.01 -0.05 -0.04 1.68 1.63 2dcyA1 LYS 99 HE2 0.03 -0.00 -0.04 -0.04 2.99 2.93 2dcyA1 LYS 99 HE3 0.02 0.01 -0.04 -0.04 2.99 2.94 2dcyA1 SER 100 H 0.20 0.70 0.24 -0.55 8.46 9.05 2dcyA1 SER 100 HA -0.01 0.04 0.54 -0.75 4.49 4.30 2dcyA1 SER 100 HB2 -0.33 0.09 -0.34 -0.04 3.95 3.32 2dcyA1 SER 100 HB3 -0.05 0.02 -0.11 -0.04 3.93 3.75 2dcyA1 ASP 101 H 0.04 0.15 0.16 -0.55 8.40 8.20 2dcyA1 ASP 101 HA 0.05 0.03 0.38 -0.75 4.63 4.33 2dcyA1 ASP 101 HB2 0.19 0.12 0.04 -0.04 2.71 3.02 2dcyA1 ASP 101 HB3 0.09 0.09 0.27 -0.04 2.70 3.11 2dcyA1 GLY 102 H 0.06 0.01 -0.19 -0.55 8.43 7.77 2dcyA1 GLY 102 HA2 0.04 -0.02 0.29 -0.51 4.01 3.81 2dcyA1 GLY 102 HA3 0.05 0.11 0.42 -0.51 4.01 4.08 2dcyA1 GLY 103 H 0.15 0.47 -0.38 -0.55 8.43 8.12 2dcyA1 GLY 103 HA2 -0.00 0.17 0.90 -0.51 4.01 4.57 2dcyA1 GLY 103 HA3 -0.05 0.07 0.27 -0.51 4.01 3.79 2dcyA1 THR 104 H -0.06 0.21 0.24 -0.55 8.28 8.11 2dcyA1 THR 104 HA 0.13 0.20 0.97 -0.75 4.39 4.93 2dcyA1 THR 104 HB 0.02 -0.02 0.12 -0.04 4.32 4.40 2dcyA1 THR 104 HG23 0.07 0.01 -0.11 -0.04 1.22 1.14 2dcyA1 TYR 105 H 0.32 0.72 0.33 -0.55 8.29 9.11 2dcyA1 TYR 105 HA 0.14 0.23 0.88 -0.75 4.56 5.06 2dcyA1 TYR 105 HB2 0.19 -0.01 0.02 -0.04 3.06 3.22 2dcyA1 TYR 105 HB3 0.23 -0.02 -0.19 -0.04 2.98 2.95 2dcyA1 TYR 105 HD2 0.18 0.03 -0.38 -0.04 7.15 6.95 2dcyA1 TYR 105 HE2 0.17 0.15 -0.17 -0.04 6.85 6.95 2dcyA1 ASP 106 H 0.14 0.64 0.26 -0.55 8.40 8.88 2dcyA1 ASP 106 HA 0.01 0.18 1.00 -0.75 4.63 5.06 2dcyA1 ASP 106 HB2 -0.06 0.04 0.10 -0.04 2.71 2.74 2dcyA1 ASP 106 HB3 -0.30 0.01 0.06 -0.04 2.70 2.44 2dcyA1 ILE 107 H -0.32 0.66 0.38 -0.55 8.25 8.43 2dcyA1 ILE 107 HA 0.01 0.37 1.01 -0.75 4.18 4.80 2dcyA1 ILE 107 HB -0.40 -0.11 0.02 -0.04 1.89 1.35 2dcyA1 ILE 107 HG12 0.35 0.02 -0.17 -0.04 1.49 1.65 2dcyA1 ILE 107 HG13 0.04 -0.06 -0.38 -0.04 1.21 0.77 2dcyA1 ILE 107 HG23 -0.16 0.03 -0.14 -0.04 0.93 0.62 2dcyA1 ILE 107 HD13 0.02 -0.01 -0.38 -0.04 0.88 0.47 2dcyA1 TYR 108 H 0.07 0.60 0.31 -0.55 8.29 8.72 2dcyA1 TYR 108 HA -0.08 0.36 0.94 -0.75 4.56 5.02 2dcyA1 TYR 108 HB2 -0.12 -0.04 -0.22 -0.04 3.06 2.64 2dcyA1 TYR 108 HB3 -0.12 -0.05 -0.21 -0.04 2.98 2.56 2dcyA1 TYR 108 HD2 -0.04 0.07 -0.45 -0.04 7.15 6.68 2dcyA1 TYR 108 HE2 -0.04 0.08 -0.07 -0.04 6.85 6.78 2dcyA1 THR 109 H 0.10 0.54 0.30 -0.55 8.28 8.68 2dcyA1 THR 109 HA 0.27 0.36 0.88 -0.75 4.39 5.14 2dcyA1 THR 109 HB 0.12 0.02 0.12 -0.04 4.32 4.54 2dcyA1 THR 109 HG23 -0.13 0.00 -0.10 -0.04 1.22 0.95 2dcyA1 THR 110 H 0.26 0.60 0.33 -0.55 8.28 8.92 2dcyA1 THR 110 HA 0.06 0.10 0.57 -0.75 4.39 4.37 2dcyA1 THR 110 HB 0.06 0.05 0.09 -0.04 4.32 4.48 2dcyA1 THR 110 HG23 -0.08 -0.00 -0.14 -0.04 1.22 0.96 2dcyA1 THR 111 H 0.00 0.20 0.17 -0.55 8.28 8.10 2dcyA1 THR 111 HA -0.06 0.24 1.11 -0.75 4.39 4.92 2dcyA1 THR 111 HB -0.02 -0.03 0.11 -0.04 4.32 4.34 2dcyA1 THR 111 HG23 0.00 0.00 -0.17 -0.04 1.22 1.02 2dcyA1 ARG 112 H -0.41 0.58 0.30 -0.55 8.46 8.38 2dcyA1 ARG 112 HA -0.15 0.13 0.77 -0.75 4.34 4.35 2dcyA1 ARG 112 HB2 -1.77 -0.03 0.00 -0.04 1.90 0.06 2dcyA1 ARG 112 HB3 -0.40 0.02 -0.04 -0.04 1.80 1.33 2dcyA1 ARG 112 HG2 -0.21 -0.07 -0.32 -0.04 1.67 1.03 2dcyA1 ARG 112 HG3 -0.28 -0.00 -0.14 -0.04 1.67 1.21 2dcyA1 ARG 112 HD2 0.07 -0.02 -0.11 -0.04 3.22 3.12 2dcyA1 ARG 112 HD3 0.02 0.02 -0.05 -0.04 3.22 3.17 2dcyA1 TYR 113 H 0.01 0.30 0.06 -0.55 8.29 8.10 2dcyA1 TYR 113 HA -0.07 0.06 0.90 -0.75 4.56 4.70 2dcyA1 TYR 113 HB2 -0.07 0.01 -0.27 -0.04 3.06 2.69 2dcyA1 TYR 113 HB3 -0.05 0.03 0.02 -0.04 2.98 2.94 2dcyA1 TYR 113 HD2 -0.02 0.02 -0.16 -0.04 7.15 6.95 2dcyA1 TYR 113 HE2 -0.01 0.00 -0.06 -0.04 6.85 6.75 2dcyA1 ASN 114 H -0.44 0.09 -0.10 -0.55 8.53 7.54 2dcyA1 ASN 114 HA -0.13 -0.07 0.11 -0.75 4.76 3.91 2dcyA1 ASN 114 HB2 0.03 0.11 -0.09 -0.04 2.88 2.89 2dcyA1 ASN 114 HB3 -0.01 0.01 0.23 -0.04 2.79 2.98 2dcyA1 ASN 114 HD21 -0.06 -0.01 -0.05 -0.04 7.03 6.88 2dcyA1 ASN 114 HD22 0.11 0.03 -0.07 -0.04 7.74 7.77 2dcyA1 ALA 115 H 0.03 0.57 0.05 -0.55 8.40 8.51 2dcyA1 ALA 115 HA 0.08 0.24 0.85 -0.75 4.34 4.77 2dcyA1 ALA 115 HB3 0.07 0.00 -0.16 -0.04 1.41 1.28 2dcyA1 PRO 116 HA 0.04 0.21 0.56 -0.51 4.44 4.74 2dcyA1 PRO 116 HB2 -0.02 -0.03 -0.06 -0.04 2.28 2.13 2dcyA1 PRO 116 HB3 0.07 0.02 0.14 -0.04 2.02 2.21 2dcyA1 PRO 116 HG2 0.12 -0.03 0.08 -0.04 2.03 2.16 2dcyA1 PRO 116 HG3 0.17 0.03 0.10 -0.04 2.03 2.28 2dcyA1 PRO 116 HD2 0.13 0.04 0.22 -0.04 3.68 4.03 2dcyA1 PRO 116 HD3 0.11 0.23 0.24 -0.04 3.65 4.18 2dcyA1 SER 117 H -0.14 0.68 0.30 -0.55 8.46 8.76 2dcyA1 SER 117 HA -0.32 0.16 0.55 -0.75 4.49 4.13 2dcyA1 SER 117 HB2 -1.08 -0.06 0.04 -0.04 3.95 2.81 2dcyA1 SER 117 HB3 -0.38 0.16 -0.37 -0.04 3.93 3.30 2dcyA1 ILE 118 H -1.84 0.19 0.06 -0.55 8.25 6.11 2dcyA1 ILE 118 HA -0.53 0.14 0.51 -0.75 4.18 3.55 2dcyA1 ILE 118 HB -0.58 0.04 0.07 -0.04 1.89 1.38 2dcyA1 ILE 118 HG12 -1.80 -0.04 0.02 -0.04 1.49 -0.37 2dcyA1 ILE 118 HG13 -0.69 0.03 -0.22 -0.04 1.21 0.28 2dcyA1 ILE 118 HG23 -1.22 0.00 -0.00 -0.04 0.93 -0.33 2dcyA1 ILE 118 HD13 -0.62 0.02 -0.11 -0.04 0.88 0.13 2dcyA1 ASP 119 H -0.48 -0.01 -0.47 -0.55 8.40 6.89 2dcyA1 ASP 119 HA -0.21 0.23 0.79 -0.75 4.63 4.68 2dcyA1 ASP 119 HB2 -0.22 -0.03 -0.03 -0.04 2.71 2.39 2dcyA1 ASP 119 HB3 -0.13 0.02 0.05 -0.04 2.70 2.60 2dcyA1 GLY 120 H -0.20 0.44 -0.19 -0.55 8.43 7.93 2dcyA1 GLY 120 HA2 -0.07 0.07 0.26 -0.51 4.01 3.76 2dcyA1 GLY 120 HA3 -0.07 0.17 0.60 -0.51 4.01 4.20 2dcyA1 ASP 121 H -0.02 0.17 0.09 -0.55 8.40 8.10 2dcyA1 ASP 121 HA 0.02 0.09 0.34 -0.75 4.63 4.32 2dcyA1 ASP 121 HB2 0.01 0.00 0.01 -0.04 2.71 2.69 2dcyA1 ASP 121 HB3 0.04 0.05 -0.01 -0.04 2.70 2.73 2dcyA1 ARG 122 H -0.01 0.05 -0.33 -0.55 8.46 7.62 2dcyA1 ARG 122 HA 0.01 0.19 0.38 -0.75 4.34 4.17 2dcyA1 ARG 122 HB2 -0.02 -0.04 0.06 -0.04 1.90 1.86 2dcyA1 ARG 122 HB3 -0.03 -0.01 -0.02 -0.04 1.80 1.70 2dcyA1 ARG 122 HG2 0.02 -0.07 -0.61 -0.04 1.67 0.97 2dcyA1 ARG 122 HG3 0.01 -0.03 -0.11 -0.04 1.67 1.50 2dcyA1 ARG 122 HD2 0.01 -0.06 -0.01 -0.04 3.22 3.12 2dcyA1 ARG 122 HD3 0.02 0.28 -0.10 -0.04 3.22 3.38 2dcyA1 THR 123 H 0.06 0.64 0.07 -0.55 8.28 8.49 2dcyA1 THR 123 HA -0.02 0.18 0.85 -0.75 4.39 4.65 2dcyA1 THR 123 HB 0.07 -0.00 -0.03 -0.04 4.32 4.32 2dcyA1 THR 123 HG23 -0.04 -0.04 -0.53 -0.04 1.22 0.56 2dcyA1 THR 124 H 0.04 0.22 0.16 -0.55 8.28 8.16 2dcyA1 THR 124 HA -0.07 0.33 0.98 -0.75 4.39 4.88 2dcyA1 THR 124 HB -0.03 -0.01 0.15 -0.04 4.32 4.39 2dcyA1 THR 124 HG23 0.07 0.05 0.02 -0.04 1.22 1.31 2dcyA1 PHE 125 H -0.28 0.64 0.34 -0.55 8.34 8.50 2dcyA1 PHE 125 HA -0.01 0.10 0.67 -0.75 4.62 4.62 2dcyA1 PHE 125 HB2 0.01 0.20 0.02 -0.04 3.15 3.33 2dcyA1 PHE 125 HB3 0.04 0.03 -0.28 -0.04 3.06 2.81 2dcyA1 PHE 125 HD2 -0.03 0.02 -0.51 -0.04 7.28 6.73 2dcyA1 PHE 125 HE2 -0.02 0.06 -0.34 -0.04 7.38 7.04 2dcyA1 PHE 125 HZ 0.18 0.12 -0.16 -0.04 7.32 7.42 2dcyA1 THR 126 H 0.08 0.28 0.27 -0.55 8.28 8.37 2dcyA1 THR 126 HA -0.02 0.21 1.11 -0.75 4.39 4.94 2dcyA1 THR 126 HB -0.08 -0.01 0.08 -0.04 4.32 4.26 2dcyA1 THR 126 HG23 0.16 0.03 -0.04 -0.04 1.22 1.34 2dcyA1 GLN 127 H 0.04 0.79 0.38 -0.55 8.47 9.12 2dcyA1 GLN 127 HA -0.24 0.36 1.01 -0.75 4.36 4.73 2dcyA1 GLN 127 HB2 0.28 -0.11 0.04 -0.04 2.15 2.31 2dcyA1 GLN 127 HB3 -0.36 0.06 -0.11 -0.04 2.02 1.56 2dcyA1 GLN 127 HG2 0.07 0.00 -0.11 -0.04 2.40 2.32 2dcyA1 GLN 127 HG3 0.00 -0.06 -0.25 -0.04 2.39 2.04 2dcyA1 GLN 127 HE21 0.31 -0.00 -0.15 -0.04 6.97 7.08 2dcyA1 GLN 127 HE22 0.22 -0.00 -0.14 -0.04 7.69 7.72 2dcyA1 TYR 128 H -0.37 0.53 0.30 -0.55 8.29 8.21 2dcyA1 TYR 128 HA -0.34 0.25 0.98 -0.75 4.56 4.69 2dcyA1 TYR 128 HB2 -0.75 -0.09 0.06 -0.04 3.06 2.25 2dcyA1 TYR 128 HB3 -1.78 0.03 -0.07 -0.04 2.98 1.12 2dcyA1 TYR 128 HD2 -0.27 0.02 -0.35 -0.04 7.15 6.51 2dcyA1 TYR 128 HE2 -0.06 -0.00 -0.47 -0.04 6.85 6.27 2dcyA1 TRP 129 H 0.03 0.71 0.31 -0.55 7.97 8.47 2dcyA1 TRP 129 HA 0.16 0.22 1.10 -0.75 4.62 5.35 2dcyA1 TRP 129 HB2 0.16 -0.12 -0.03 -0.04 3.23 3.20 2dcyA1 TRP 129 HB3 0.10 0.05 -0.21 -0.04 3.23 3.13 2dcyA1 TRP 129 HD1 -0.00 0.13 -0.52 -0.04 7.22 6.78 2dcyA1 TRP 129 HE1 -0.06 -0.05 -0.30 -0.04 10.20 9.75 2dcyA1 TRP 129 HE3 -0.29 0.04 -0.18 -0.04 7.59 7.12 2dcyA1 TRP 129 HZ2 -0.16 -0.02 -0.20 -0.04 7.44 7.03 2dcyA1 TRP 129 HZ3 -1.11 -0.02 -0.15 -0.04 7.13 5.81 2dcyA1 TRP 129 HH2 -0.49 -0.02 -0.17 -0.04 7.19 6.47 2dcyA1 SER 130 H 0.59 0.65 0.32 -0.55 8.46 9.47 2dcyA1 SER 130 HA 0.42 0.33 0.64 -0.75 4.49 5.13 2dcyA1 SER 130 HB2 0.17 -0.07 0.20 -0.04 3.95 4.21 2dcyA1 SER 130 HB3 0.27 -0.02 -0.07 -0.04 3.93 4.07 2dcyA1 VAL 131 H 0.33 0.69 0.17 -0.55 8.24 8.89 2dcyA1 VAL 131 HA 0.34 0.12 0.99 -0.75 4.13 4.82 2dcyA1 VAL 131 HB 0.22 -0.04 0.07 -0.04 2.12 2.33 2dcyA1 VAL 131 HG13 -0.28 0.08 -0.09 -0.04 0.97 0.64 2dcyA1 VAL 131 HG23 0.17 0.02 -0.28 -0.04 0.95 0.81 2dcyA1 ARG 132 H 0.35 0.60 0.25 -0.55 8.46 9.11 2dcyA1 ARG 132 HA -0.42 0.01 0.44 -0.75 4.34 3.62 2dcyA1 ARG 132 HB2 0.05 0.08 0.30 -0.04 1.90 2.29 2dcyA1 ARG 132 HB3 0.23 0.14 0.04 -0.04 1.80 2.16 2dcyA1 ARG 132 HG2 -0.20 -0.13 0.19 -0.04 1.67 1.49 2dcyA1 ARG 132 HG3 -1.04 -0.10 0.03 -0.04 1.67 0.53 2dcyA1 ARG 132 HD2 -0.02 -0.07 0.14 -0.04 3.22 3.22 2dcyA1 ARG 132 HD3 -0.01 0.20 0.19 -0.04 3.22 3.56 2dcyA1 GLN 133 H -0.05 0.52 0.45 -0.55 8.47 8.85 2dcyA1 GLN 133 HA 0.09 0.10 0.37 -0.75 4.36 4.16 2dcyA1 GLN 133 HB2 0.03 -0.03 0.17 -0.04 2.15 2.28 2dcyA1 GLN 133 HB3 0.06 -0.03 0.09 -0.04 2.02 2.10 2dcyA1 GLN 133 HG2 0.05 -0.00 -0.02 -0.04 2.40 2.39 2dcyA1 GLN 133 HG3 0.05 0.03 -0.15 -0.04 2.39 2.27 2dcyA1 GLN 133 HE21 0.05 -0.02 -0.09 -0.04 6.97 6.87 2dcyA1 GLN 133 HE22 0.06 0.00 -0.14 -0.04 7.69 7.57 2dcyA1 SER 134 H 0.12 0.18 -0.08 -0.55 8.46 8.13 2dcyA1 SER 134 HA 0.25 0.11 0.64 -0.75 4.49 4.73 2dcyA1 SER 134 HB2 0.07 0.00 -0.11 -0.04 3.95 3.87 2dcyA1 SER 134 HB3 0.04 0.00 0.01 -0.04 3.93 3.94 2dcyA1 LYS 135 H -0.18 0.09 0.10 -0.55 8.42 7.88 2dcyA1 LYS 135 HA -0.66 0.09 0.52 -0.75 4.32 3.52 2dcyA1 LYS 135 HB2 -0.26 -0.04 0.15 -0.04 1.87 1.67 2dcyA1 LYS 135 HB3 -0.32 0.07 0.08 -0.04 1.79 1.58 2dcyA1 LYS 135 HG2 -2.06 -0.10 0.10 -0.04 1.46 -0.64 2dcyA1 LYS 135 HG3 -0.93 -0.03 0.08 -0.04 1.46 0.53 2dcyA1 LYS 135 HD2 -0.25 -0.04 0.07 -0.04 1.69 1.42 2dcyA1 LYS 135 HD3 -0.32 0.05 0.12 -0.04 1.68 1.49 2dcyA1 LYS 135 HE2 -0.78 0.09 -0.08 -0.04 2.99 2.19 2dcyA1 LYS 135 HE3 -0.34 -0.06 -0.02 -0.04 2.99 2.52 2dcyA1 ARG 136 H -0.08 0.59 0.43 -0.55 8.46 8.85 2dcyA1 ARG 136 HA -0.00 0.06 0.49 -0.75 4.34 4.13 2dcyA1 ARG 136 HB2 0.06 0.03 0.26 -0.04 1.90 2.21 2dcyA1 ARG 136 HB3 0.06 -0.10 0.06 -0.04 1.80 1.78 2dcyA1 ARG 136 HG2 0.04 0.20 0.02 -0.04 1.67 1.89 2dcyA1 ARG 136 HG3 0.04 -0.02 0.12 -0.04 1.67 1.77 2dcyA1 ARG 136 HD2 0.17 -0.04 0.07 -0.04 3.22 3.38 2dcyA1 ARG 136 HD3 0.18 -0.08 0.01 -0.04 3.22 3.29 2dcyA1 PRO 137 HA 0.04 0.02 0.53 -0.51 4.44 4.52 2dcyA1 PRO 137 HB2 0.02 -0.03 0.01 -0.04 2.28 2.25 2dcyA1 PRO 137 HB3 0.03 0.02 0.12 -0.04 2.02 2.15 2dcyA1 PRO 137 HG2 0.02 0.00 0.11 -0.04 2.03 2.11 2dcyA1 PRO 137 HG3 0.01 0.04 0.13 -0.04 2.03 2.18 2dcyA1 PRO 137 HD2 0.02 0.06 0.23 -0.04 3.68 3.95 2dcyA1 PRO 137 HD3 0.01 0.19 0.26 -0.04 3.65 4.06 2dcyA1 THR 138 H 0.08 0.14 0.24 -0.55 8.28 8.19 2dcyA1 THR 138 HA 0.08 0.16 0.94 -0.75 4.39 4.81 2dcyA1 THR 138 HB 0.18 0.12 0.18 -0.04 4.32 4.76 2dcyA1 THR 138 HG23 0.17 0.03 -0.07 -0.04 1.22 1.31 2dcyA1 GLY 139 H 0.10 0.12 0.13 -0.55 8.43 8.23 2dcyA1 GLY 139 HA2 0.09 0.00 0.18 -0.51 4.01 3.77 2dcyA1 GLY 139 HA3 0.07 0.13 0.62 -0.51 4.01 4.32 2dcyA1 SER 140 H 0.04 0.16 -0.29 -0.55 8.46 7.82 2dcyA1 SER 140 HA 0.06 0.15 0.78 -0.75 4.49 4.72 2dcyA1 SER 140 HB2 0.02 0.06 -0.09 -0.04 3.95 3.90 2dcyA1 SER 140 HB3 0.04 -0.04 0.10 -0.04 3.93 3.99 2dcyA1 ASN 141 H 0.08 0.08 0.12 -0.55 8.53 8.27 2dcyA1 ASN 141 HA 0.12 0.15 0.56 -0.75 4.76 4.83 2dcyA1 ASN 141 HB2 0.14 -0.03 0.11 -0.04 2.88 3.06 2dcyA1 ASN 141 HB3 0.26 0.03 0.01 -0.04 2.79 3.05 2dcyA1 ASN 141 HD21 0.12 -0.00 -0.01 -0.04 7.03 7.10 2dcyA1 ASN 141 HD22 0.22 0.00 -0.00 -0.04 7.74 7.92 2dcyA1 ALA 142 H -0.32 0.60 0.49 -0.55 8.40 8.62 2dcyA1 ALA 142 HA -0.15 0.12 0.85 -0.75 4.34 4.41 2dcyA1 ALA 142 HB3 -0.66 0.02 0.04 -0.04 1.41 0.77 2dcyA1 THR 143 H -0.06 0.26 0.23 -0.55 8.28 8.16 2dcyA1 THR 143 HA -0.09 0.32 1.02 -0.75 4.39 4.88 2dcyA1 THR 143 HB -0.01 0.00 0.09 -0.04 4.32 4.36 2dcyA1 THR 143 HG23 -0.02 -0.03 -0.21 -0.04 1.22 0.92 2dcyA1 ILE 144 H 0.04 0.84 0.28 -0.55 8.25 8.86 2dcyA1 ILE 144 HA 0.12 0.12 0.70 -0.75 4.18 4.37 2dcyA1 ILE 144 HB 0.09 -0.00 0.18 -0.04 1.89 2.11 2dcyA1 ILE 144 HG12 0.19 0.07 -0.03 -0.04 1.49 1.68 2dcyA1 ILE 144 HG13 0.28 0.00 -0.31 -0.04 1.21 1.14 2dcyA1 ILE 144 HG23 0.03 -0.02 -0.17 -0.04 0.93 0.73 2dcyA1 ILE 144 HD13 0.08 -0.00 -0.02 -0.04 0.88 0.89 2dcyA1 THR 145 H 0.07 0.22 -0.05 -0.55 8.28 7.97 2dcyA1 THR 145 HA 0.01 0.14 0.70 -0.75 4.39 4.48 2dcyA1 THR 145 HB -0.03 -0.04 0.23 -0.04 4.32 4.45 2dcyA1 THR 145 HG23 -0.04 -0.01 0.02 -0.04 1.22 1.14 2dcyA1 PHE 146 H 0.11 0.55 0.14 -0.55 8.34 8.59 2dcyA1 PHE 146 HA -0.08 -0.02 0.19 -0.75 4.62 3.96 2dcyA1 PHE 146 HB2 -0.10 -0.00 0.04 -0.04 3.15 3.04 2dcyA1 PHE 146 HB3 -0.18 0.19 0.05 -0.04 3.06 3.08 2dcyA1 PHE 146 HD2 -0.27 0.06 -0.02 -0.04 7.28 7.01 2dcyA1 PHE 146 HE2 -0.21 0.01 -0.23 -0.04 7.38 6.91 2dcyA1 PHE 146 HZ -0.86 0.02 -0.21 -0.04 7.32 6.23 2dcyA1 SER 147 H -0.13 0.13 -0.33 -0.55 8.46 7.60 2dcyA1 SER 147 HA -0.52 0.18 0.38 -0.75 4.49 3.78 2dcyA1 SER 147 HB2 -0.23 -0.00 0.05 -0.04 3.95 3.72 2dcyA1 SER 147 HB3 -0.19 0.08 0.13 -0.04 3.93 3.90 2dcyA1 ASN 148 H -0.22 0.34 -0.27 -0.55 8.53 7.85 2dcyA1 ASN 148 HA -0.25 0.06 0.46 -0.75 4.76 4.28 2dcyA1 ASN 148 HB2 -0.33 0.11 0.11 -0.04 2.88 2.73 2dcyA1 ASN 148 HB3 -0.34 0.07 0.01 -0.04 2.79 2.49 2dcyA1 ASN 148 HD21 -0.07 -0.02 0.09 -0.04 7.03 6.98 2dcyA1 ASN 148 HD22 -0.11 -0.08 0.14 -0.04 7.74 7.65 2dcyA1 HIS 149 H -0.45 0.26 -0.21 -0.55 8.41 7.47 2dcyA1 HIS 149 HA -0.69 0.04 0.49 -0.75 4.63 3.72 2dcyA1 HIS 149 HB2 -0.83 0.15 0.10 -0.04 3.26 2.64 2dcyA1 HIS 149 HB3 -1.43 0.00 -0.08 -0.04 3.20 1.65 2dcyA1 HIS 149 HD2 -0.20 0.05 -0.21 -0.04 6.97 6.57 2dcyA1 HIS 149 HE1 -1.47 0.02 -0.17 -0.04 7.75 6.09 2dcyA1 VAL 150 H -0.95 0.57 -0.01 -0.55 8.24 7.30 2dcyA1 VAL 150 HA -0.58 0.02 0.31 -0.75 4.13 3.12 2dcyA1 VAL 150 HB -0.61 0.09 0.15 -0.04 2.12 1.72 2dcyA1 VAL 150 HG13 -0.24 -0.01 -0.12 -0.04 0.97 0.56 2dcyA1 VAL 150 HG23 -1.25 0.02 -0.02 -0.04 0.95 -0.34 2dcyA1 ASN 151 H -0.38 0.60 -0.19 -0.55 8.53 8.02 2dcyA1 ASN 151 HA -0.15 0.02 0.43 -0.75 4.76 4.32 2dcyA1 ASN 151 HB2 -0.20 0.07 0.14 -0.04 2.88 2.85 2dcyA1 ASN 151 HB3 -0.13 -0.04 0.02 -0.04 2.79 2.60 2dcyA1 ASN 151 HD21 -0.12 -0.06 -0.03 -0.04 7.03 6.77 2dcyA1 ASN 151 HD22 -0.14 -0.03 -0.04 -0.04 7.74 7.49 2dcyA1 ALA 152 H -0.27 0.49 -0.18 -0.55 8.40 7.89 2dcyA1 ALA 152 HA -0.03 0.01 0.46 -0.75 4.34 4.03 2dcyA1 ALA 152 HB3 -0.06 0.01 0.08 -0.04 1.41 1.40 2dcyA1 TRP 153 H -0.11 0.69 -0.14 -0.55 7.97 7.86 2dcyA1 TRP 153 HA -0.07 -0.02 0.34 -0.75 4.62 4.12 2dcyA1 TRP 153 HB2 -0.12 0.13 0.11 -0.04 3.23 3.30 2dcyA1 TRP 153 HB3 -0.26 -0.01 -0.03 -0.04 3.23 2.89 2dcyA1 TRP 153 HD1 -0.07 -0.06 -0.18 -0.04 7.22 6.88 2dcyA1 TRP 153 HE1 0.08 -0.01 -0.20 -0.04 10.20 10.04 2dcyA1 TRP 153 HE3 0.03 0.05 -0.17 -0.04 7.59 7.45 2dcyA1 TRP 153 HZ2 0.13 0.03 -0.20 -0.04 7.44 7.36 2dcyA1 TRP 153 HZ3 -0.05 -0.03 -0.21 -0.04 7.13 6.79 2dcyA1 TRP 153 HH2 0.27 -0.07 -0.27 -0.04 7.19 7.08 2dcyA1 LYS 154 H 0.05 0.53 -0.19 -0.55 8.42 8.26 2dcyA1 LYS 154 HA 0.03 0.01 0.25 -0.75 4.32 3.85 2dcyA1 LYS 154 HB2 -0.01 0.04 0.11 -0.04 1.87 1.98 2dcyA1 LYS 154 HB3 -0.04 0.12 0.14 -0.04 1.79 1.98 2dcyA1 LYS 154 HG2 -0.02 -0.01 -0.15 -0.04 1.46 1.24 2dcyA1 LYS 154 HG3 0.00 -0.05 -0.02 -0.04 1.46 1.35 2dcyA1 LYS 154 HD2 -0.01 -0.03 -0.03 -0.04 1.69 1.58 2dcyA1 LYS 154 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 2dcyA1 LYS 154 HE2 -0.04 0.04 -0.05 -0.04 2.99 2.90 2dcyA1 LYS 154 HE3 -0.02 -0.02 -0.05 -0.04 2.99 2.86 2dcyA1 SER 155 H -0.03 0.46 -0.28 -0.55 8.46 8.07 2dcyA1 SER 155 HA -0.10 -0.00 0.35 -0.75 4.49 3.99 2dcyA1 SER 155 HB2 -0.18 -0.09 0.12 -0.04 3.95 3.75 2dcyA1 SER 155 HB3 -0.11 0.06 0.15 -0.04 3.93 3.99 2dcyA1 HIS 156 H 0.06 0.43 -0.45 -0.55 8.41 7.90 2dcyA1 HIS 156 HA -0.05 0.13 0.78 -0.75 4.63 4.74 2dcyA1 HIS 156 HB2 -0.07 0.04 0.04 -0.04 3.26 3.24 2dcyA1 HIS 156 HB3 -0.10 -0.05 0.13 -0.04 3.20 3.13 2dcyA1 HIS 156 HD2 -0.10 0.08 0.03 -0.04 6.97 6.94 2dcyA1 HIS 156 HE1 -0.03 0.02 -0.04 -0.04 7.75 7.66 2dcyA1 GLY 157 H -0.02 0.46 -0.41 -0.55 8.43 7.92 2dcyA1 GLY 157 HA2 -0.01 0.04 0.25 -0.51 4.01 3.77 2dcyA1 GLY 157 HA3 -0.01 0.01 0.43 -0.51 4.01 3.93 2dcyA1 MET 158 H -0.04 0.61 -0.16 -0.55 8.47 8.33 2dcyA1 MET 158 HA -0.14 0.09 0.70 -0.75 4.52 4.41 2dcyA1 MET 158 HB2 -0.27 0.00 -0.01 -0.04 2.15 1.83 2dcyA1 MET 158 HB3 -1.43 -0.07 -0.15 -0.04 2.03 0.35 2dcyA1 MET 158 HG2 -0.58 -0.04 -0.14 -0.04 2.63 1.83 2dcyA1 MET 158 HG3 -0.22 0.12 -0.37 -0.04 2.56 2.05 2dcyA1 MET 158 HE3 -1.20 -0.01 -0.07 -0.04 2.10 0.78 2dcyA1 ASN 159 H 0.12 0.22 0.00 -0.55 8.53 8.33 2dcyA1 ASN 159 HA 0.11 0.08 0.58 -0.75 4.76 4.78 2dcyA1 ASN 159 HB2 0.07 -0.02 0.04 -0.04 2.88 2.93 2dcyA1 ASN 159 HB3 0.05 0.09 -0.04 -0.04 2.79 2.85 2dcyA1 ASN 159 HD21 0.02 -0.00 -0.08 -0.04 7.03 6.92 2dcyA1 ASN 159 HD22 0.03 -0.01 -0.05 -0.04 7.74 7.67 2dcyA1 LEU 160 H 0.14 0.10 0.08 -0.55 8.37 8.14 2dcyA1 LEU 160 HA -0.02 0.08 0.59 -0.75 4.35 4.24 2dcyA1 LEU 160 HB2 0.09 -0.01 0.00 -0.04 1.64 1.69 2dcyA1 LEU 160 HB3 -0.29 0.03 -0.03 -0.04 1.64 1.31 2dcyA1 LEU 160 HG 0.39 0.03 -0.18 -0.04 1.64 1.84 2dcyA1 LEU 160 HD13 0.24 -0.01 -0.11 -0.04 0.93 1.00 2dcyA1 LEU 160 HD23 -0.04 -0.00 -0.16 -0.04 0.89 0.65 2dcyA1 GLY 161 H -0.29 0.01 -0.00 -0.55 8.43 7.60 2dcyA1 GLY 161 HA2 -0.10 0.22 0.23 -0.51 4.01 3.84 2dcyA1 GLY 161 HA3 -0.22 0.15 -0.14 -0.51 4.01 3.29 2dcyA1 SER 162 H -0.08 0.38 0.26 -0.55 8.46 8.48 2dcyA1 SER 162 HA 0.11 0.13 0.62 -0.75 4.49 4.60 2dcyA1 SER 162 HB2 0.08 -0.05 0.12 -0.04 3.95 4.06 2dcyA1 SER 162 HB3 0.04 0.03 0.09 -0.04 3.93 4.05 2dcyA1 ASN 163 H -0.16 0.47 -0.03 -0.55 8.53 8.26 2dcyA1 ASN 163 HA 0.07 0.16 0.84 -0.75 4.76 5.07 2dcyA1 ASN 163 HB2 -0.03 -0.00 -0.08 -0.04 2.88 2.73 2dcyA1 ASN 163 HB3 -0.10 -0.16 0.03 -0.04 2.79 2.52 2dcyA1 ASN 163 HD21 -0.03 0.03 -0.08 -0.04 7.03 6.91 2dcyA1 ASN 163 HD22 -0.06 -0.08 -0.09 -0.04 7.74 7.47 2dcyA1 TRP 164 H 0.28 0.20 0.11 -0.55 7.97 8.02 2dcyA1 TRP 164 HA 0.01 0.08 0.58 -0.75 4.62 4.53 2dcyA1 TRP 164 HB2 0.02 -0.03 0.15 -0.04 3.23 3.33 2dcyA1 TRP 164 HB3 0.02 0.02 0.03 -0.04 3.23 3.27 2dcyA1 TRP 164 HD1 0.02 0.08 -0.13 -0.04 7.22 7.14 2dcyA1 TRP 164 HE1 0.01 0.03 -0.07 -0.04 10.20 10.13 2dcyA1 TRP 164 HE3 0.10 0.04 -0.23 -0.04 7.59 7.45 2dcyA1 TRP 164 HZ2 -0.05 0.02 -0.11 -0.04 7.44 7.26 2dcyA1 TRP 164 HZ3 0.11 -0.03 -0.30 -0.04 7.13 6.88 2dcyA1 TRP 164 HH2 -0.00 -0.03 -0.20 -0.04 7.19 6.91 2dcyA1 ALA 165 H -0.05 0.42 0.25 -0.55 8.40 8.47 2dcyA1 ALA 165 HA -0.04 0.16 0.80 -0.75 4.34 4.50 2dcyA1 ALA 165 HB3 -0.29 -0.04 0.11 -0.04 1.41 1.15 2dcyA1 TYR 166 H -0.42 -0.00 0.15 -0.55 8.29 7.46 2dcyA1 TYR 166 HA -0.13 0.28 0.31 -0.75 4.56 4.27 2dcyA1 TYR 166 HB2 -0.70 -0.04 -0.05 -0.04 3.06 2.23 2dcyA1 TYR 166 HB3 -1.02 0.03 0.08 -0.04 2.98 2.03 2dcyA1 TYR 166 HD2 -0.15 0.04 -0.22 -0.04 7.15 6.78 2dcyA1 TYR 166 HE2 0.02 0.01 -0.16 -0.04 6.85 6.68 2dcyA1 GLN 167 H 0.23 0.45 0.10 -0.55 8.47 8.70 2dcyA1 GLN 167 HA 0.06 0.23 0.86 -0.75 4.36 4.75 2dcyA1 GLN 167 HB2 0.23 0.06 -0.24 -0.04 2.15 2.15 2dcyA1 GLN 167 HB3 0.29 -0.04 0.04 -0.04 2.02 2.27 2dcyA1 GLN 167 HG2 0.17 -0.01 -0.21 -0.04 2.40 2.32 2dcyA1 GLN 167 HG3 0.06 0.03 -0.09 -0.04 2.39 2.35 2dcyA1 GLN 167 HE21 -0.11 0.31 0.01 -0.04 6.97 7.15 2dcyA1 GLN 167 HE22 -0.42 0.01 -0.12 -0.04 7.69 7.12 2dcyA1 VAL 168 H 0.12 0.76 0.31 -0.55 8.24 8.88 2dcyA1 VAL 168 HA 0.16 0.16 0.81 -0.75 4.13 4.51 2dcyA1 VAL 168 HB 0.04 0.04 -0.44 -0.04 2.12 1.72 2dcyA1 VAL 168 HG13 0.23 -0.04 -0.58 -0.04 0.97 0.54 2dcyA1 VAL 168 HG23 0.19 0.02 -0.34 -0.04 0.95 0.78 2dcyA1 MET 169 H 0.08 0.68 0.28 -0.55 8.47 8.96 2dcyA1 MET 169 HA 0.01 0.13 0.92 -0.75 4.52 4.82 2dcyA1 MET 169 HB2 0.07 -0.01 0.06 -0.04 2.15 2.23 2dcyA1 MET 169 HB3 0.11 0.02 0.19 -0.04 2.03 2.32 2dcyA1 MET 169 HG2 -0.37 -0.02 -0.12 -0.04 2.63 2.08 2dcyA1 MET 169 HG3 -0.21 0.04 -0.23 -0.04 2.56 2.11 2dcyA1 MET 169 HE3 -0.73 -0.00 -0.21 -0.04 2.10 1.11 2dcyA1 ALA 170 H 0.01 0.83 0.27 -0.55 8.40 8.96 2dcyA1 ALA 170 HA 0.02 0.21 0.82 -0.75 4.34 4.63 2dcyA1 ALA 170 HB3 -0.03 -0.01 -0.20 -0.04 1.41 1.12 2dcyA1 THR 171 H 0.08 0.70 0.35 -0.55 8.28 8.86 2dcyA1 THR 171 HA 0.10 0.33 0.89 -0.75 4.39 4.95 2dcyA1 THR 171 HB 0.23 -0.05 0.11 -0.04 4.32 4.57 2dcyA1 THR 171 HG23 0.15 -0.01 -0.27 -0.04 1.22 1.05 2dcyA1 GLU 172 H 0.02 0.62 0.26 -0.55 8.60 8.95 2dcyA1 GLU 172 HA -0.58 0.26 0.99 -0.75 4.29 4.21 2dcyA1 GLU 172 HB2 -0.11 -0.02 -0.04 -0.04 2.09 1.88 2dcyA1 GLU 172 HB3 0.04 -0.08 0.04 -0.04 1.99 1.96 2dcyA1 GLU 172 HG2 -0.35 -0.08 -0.24 -0.04 2.34 1.63 2dcyA1 GLU 172 HG3 -0.31 0.32 0.19 -0.04 2.34 2.50 2dcyA1 GLY 173 H -1.66 0.42 0.26 -0.55 8.43 6.91 2dcyA1 GLY 173 HA2 -0.32 0.13 0.51 -0.51 4.01 3.83 2dcyA1 GLY 173 HA3 -0.53 0.00 0.35 -0.51 4.01 3.32 2dcyA1 TYR 174 H 0.04 0.60 0.08 -0.55 8.29 8.47 2dcyA1 TYR 174 HA -0.01 0.28 0.60 -0.75 4.56 4.68 2dcyA1 TYR 174 HB2 -0.09 0.00 -0.13 -0.04 3.06 2.80 2dcyA1 TYR 174 HB3 -0.07 -0.03 0.01 -0.04 2.98 2.85 2dcyA1 TYR 174 HD2 -0.01 -0.03 -0.16 -0.04 7.15 6.91 2dcyA1 TYR 174 HE2 0.00 -0.02 -0.07 -0.04 6.85 6.72 2dcyA1 GLN 175 H -0.25 0.49 -0.13 -0.55 8.47 8.03 2dcyA1 GLN 175 HA -0.15 0.38 0.35 -0.75 4.36 4.19 2dcyA1 GLN 175 HB2 -0.52 0.02 -0.15 -0.04 2.15 1.46 2dcyA1 GLN 175 HB3 -0.22 -0.02 0.18 -0.04 2.02 1.91 2dcyA1 GLN 175 HG2 -0.38 0.23 0.14 -0.04 2.40 2.35 2dcyA1 GLN 175 HG3 -1.63 -0.11 -0.10 -0.04 2.39 0.51 2dcyA1 GLN 175 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.91 2dcyA1 GLN 175 HE22 -0.11 -0.01 0.03 -0.04 7.69 7.56 2dcyA1 SER 176 H 0.20 0.07 -0.13 -0.55 8.46 8.06 2dcyA1 SER 176 HA 0.10 0.20 0.80 -0.75 4.49 4.83 2dcyA1 SER 176 HB2 0.26 0.13 -0.02 -0.04 3.95 4.28 2dcyA1 SER 176 HB3 0.19 -0.07 -0.11 -0.04 3.93 3.89 2dcyA1 SER 177 H 0.01 0.61 0.30 -0.55 8.46 8.84 2dcyA1 SER 177 HA -0.37 0.13 0.45 -0.75 4.49 3.94 2dcyA1 SER 177 HB2 -0.19 0.00 0.13 -0.04 3.95 3.85 2dcyA1 SER 177 HB3 -0.28 0.00 0.31 -0.04 3.93 3.91 2dcyA1 GLY 178 H -1.12 0.58 0.37 -0.55 8.43 7.71 2dcyA1 GLY 178 HA2 -0.71 0.10 0.35 -0.51 4.01 3.25 2dcyA1 GLY 178 HA3 -1.50 0.07 0.77 -0.51 4.01 2.83 2dcyA1 SER 179 H -0.56 0.50 0.15 -0.55 8.46 8.00 2dcyA1 SER 179 HA -0.01 0.30 0.77 -0.75 4.49 4.80 2dcyA1 SER 179 HB2 0.02 0.07 0.17 -0.04 3.95 4.16 2dcyA1 SER 179 HB3 -0.14 -0.00 -0.01 -0.04 3.93 3.73 2dcyA1 SER 180 H 0.35 0.71 0.39 -0.55 8.46 9.37 2dcyA1 SER 180 HA 0.36 0.18 0.41 -0.75 4.49 4.68 2dcyA1 SER 180 HB2 0.55 0.08 0.09 -0.04 3.95 4.63 2dcyA1 SER 180 HB3 0.89 -0.00 -0.12 -0.04 3.93 4.66 2dcyA1 ASN 181 H 0.21 0.65 0.29 -0.55 8.53 9.13 2dcyA1 ASN 181 HA 0.01 0.25 0.91 -0.75 4.76 5.18 2dcyA1 ASN 181 HB2 0.09 0.02 -0.09 -0.04 2.88 2.85 2dcyA1 ASN 181 HB3 0.08 -0.15 0.15 -0.04 2.79 2.83 2dcyA1 ASN 181 HD21 0.04 -0.02 -0.04 -0.04 7.03 6.97 2dcyA1 ASN 181 HD22 0.06 -0.00 0.03 -0.04 7.74 7.78 2dcyA1 VAL 182 H -0.30 0.72 0.40 -0.55 8.24 8.51 2dcyA1 VAL 182 HA 0.05 0.18 1.15 -0.75 4.13 4.76 2dcyA1 VAL 182 HB -0.78 0.01 0.01 -0.04 2.12 1.32 2dcyA1 VAL 182 HG13 0.11 0.00 -0.22 -0.04 0.97 0.83 2dcyA1 VAL 182 HG23 -0.01 -0.02 -0.25 -0.04 0.95 0.63 2dcyA1 THR 183 H 0.21 0.56 0.35 -0.55 8.28 8.86 2dcyA1 THR 183 HA 0.19 0.29 0.91 -0.75 4.39 5.03 2dcyA1 THR 183 HB 0.32 -0.04 0.14 -0.04 4.32 4.70 2dcyA1 THR 183 HG23 0.18 -0.00 -0.16 -0.04 1.22 1.19 2dcyA1 VAL 184 H 0.30 0.57 0.29 -0.55 8.24 8.85 2dcyA1 VAL 184 HA 0.28 0.25 1.01 -0.75 4.13 4.91 2dcyA1 VAL 184 HB 0.10 -0.01 0.14 -0.04 2.12 2.30 2dcyA1 VAL 184 HG13 0.04 0.03 0.03 -0.04 0.97 1.03 2dcyA1 VAL 184 HG23 0.27 0.01 -0.04 -0.04 0.95 1.14 2dcyA1 TRP 185 H 0.06 0.70 0.25 -0.55 7.97 8.43 2dcyA1 TRP 185 HA 0.25 0.25 0.38 -0.75 4.62 4.75 2dcyA1 TRP 185 HB2 0.16 0.28 0.16 -0.04 3.23 3.78 2dcyA1 TRP 185 HB3 0.12 -0.01 -0.10 -0.04 3.23 3.20 2dcyA1 TRP 185 HD1 0.11 0.12 0.03 -0.04 7.22 7.44 2dcyA1 TRP 185 HE1 0.06 -0.02 -0.03 -0.04 10.20 10.18 2dcyA1 TRP 185 HE3 0.12 -0.09 -0.64 -0.04 7.59 6.93 2dcyA1 TRP 185 HZ2 0.03 -0.01 -0.07 -0.04 7.44 7.35 2dcyA1 TRP 185 HZ3 0.08 0.01 -0.22 -0.04 7.13 6.97 2dcyA1 TRP 185 HH2 0.02 -0.01 -0.23 -0.04 7.19 6.92