============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. HIS 14 0.900 58.794 -5.041 76.182 -99.200 -91.000 TYR 22 0.840 48.164 -2.452 85.424 -99.200 -91.000 HIS 24 0.900 44.699 -11.611 81.582 -99.200 -91.000 HIS 34 0.900 56.299 -2.450 93.166 -99.200 -91.000 PHE 37 1.000 52.898 1.597 86.678 -99.200 -91.000 TRP 46 1.040 43.977 11.135 85.195 -99.200 -91.000 TRP6 46 1.020 45.804 10.135 86.326 -99.200 -91.000 HIS 65 0.900 47.488 2.400 95.204 -99.200 -91.000 TRP 68 1.040 44.252 2.064 100.712 -99.200 -91.000 TRP6 68 1.020 43.186 2.347 98.638 -99.200 -91.000 PHE 73 1.000 39.168 -1.495 95.999 -99.200 -91.000 TRP 76 1.040 39.821 -5.174 90.663 -99.200 -91.000 TRP6 76 1.020 37.658 -4.298 91.102 -99.200 -91.000 TRP 78 1.040 42.100 -5.292 86.389 -99.200 -91.000 TRP6 78 1.020 40.970 -3.316 86.851 -99.200 -91.000 PHE 84 1.000 39.653 -1.194 72.084 -99.200 -91.000 TRP 91 1.040 47.883 6.764 74.921 -99.200 -91.000 TRP6 91 1.020 48.085 9.109 74.825 -99.200 -91.000 PHE 92 1.000 49.833 -0.933 73.542 -99.200 -91.000 TRP 93 1.040 43.369 5.009 74.832 -99.200 -91.000 TRP6 93 1.020 42.597 6.338 76.627 -99.200 -91.000 PHE 104 1.000 37.371 2.161 99.780 -99.200 -91.000 TYR 107 0.840 32.468 4.885 103.259 -99.200 -91.000 TYR 112 0.840 34.210 -0.406 92.456 -99.200 -91.000 HIS 115 0.900 32.961 0.212 80.462 -99.200 -91.000 PHE 116 1.000 36.906 -0.564 86.764 -99.200 -91.000 HIS 118 0.900 42.424 0.223 83.838 -99.200 -91.000 PHE 120 1.000 47.448 -0.066 81.123 -99.200 -91.000 PHE 122 1.000 53.504 0.152 77.879 -99.200 -91.000 PHE 133 1.000 40.623 8.337 82.025 -99.200 -91.000 PHE 140 1.000 29.832 8.601 94.718 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jupA1 ASN 9 HA -0.00 -0.01 0.12 -0.75 4.76 4.12 3jupA1 ASN 9 HB2 -0.00 0.00 0.04 -0.04 2.88 2.88 3jupA1 ASN 9 HB3 -0.00 -0.02 0.04 -0.04 2.79 2.77 3jupA1 ASN 9 HD21 -0.00 0.02 0.02 -0.04 7.03 7.03 3jupA1 ASN 9 HD22 -0.00 -0.01 0.02 -0.04 7.74 7.72 3jupA1 THR 10 H 0.00 0.20 0.12 -0.55 8.28 8.06 3jupA1 THR 10 HA 0.00 0.15 0.67 -0.75 4.39 4.45 3jupA1 THR 10 HB 0.00 -0.08 0.16 -0.04 4.32 4.36 3jupA1 THR 10 HG23 0.00 0.05 0.06 -0.04 1.22 1.29 3jupA1 SER 11 H -0.00 0.23 0.21 -0.55 8.46 8.35 3jupA1 SER 11 HA -0.00 0.11 0.54 -0.75 4.49 4.38 3jupA1 SER 11 HB2 -0.00 0.05 0.13 -0.04 3.95 4.09 3jupA1 SER 11 HB3 -0.00 0.09 0.14 -0.04 3.93 4.12 3jupA1 GLU 12 H 0.00 0.11 -0.14 -0.55 8.60 8.02 3jupA1 GLU 12 HA 0.00 0.15 0.65 -0.75 4.29 4.34 3jupA1 GLU 12 HB2 0.00 -0.01 0.03 -0.04 2.09 2.07 3jupA1 GLU 12 HB3 0.00 0.07 0.03 -0.04 1.99 2.05 3jupA1 GLU 12 HG2 0.00 0.06 0.04 -0.04 2.34 2.40 3jupA1 GLU 12 HG3 0.00 0.04 0.06 -0.04 2.34 2.41 3jupA1 ASN 13 H 0.00 0.30 -0.35 -0.55 8.53 7.93 3jupA1 ASN 13 HA 0.00 0.15 0.82 -0.75 4.76 4.98 3jupA1 ASN 13 HB2 0.00 0.18 0.13 -0.04 2.88 3.16 3jupA1 ASN 13 HB3 0.00 0.04 0.03 -0.04 2.79 2.82 3jupA1 ASN 13 HD21 0.00 0.02 0.02 -0.04 7.03 7.03 3jupA1 ASN 13 HD22 0.00 0.06 0.07 -0.04 7.74 7.82 3jupA1 ARG 14 H 0.00 0.31 0.09 -0.55 8.46 8.31 3jupA1 ARG 14 HA 0.00 0.10 0.70 -0.75 4.34 4.39 3jupA1 ARG 14 HB2 -0.00 0.06 0.12 -0.04 1.90 2.04 3jupA1 ARG 14 HB3 -0.00 0.06 -0.01 -0.04 1.80 1.81 3jupA1 ARG 14 HG2 -0.00 0.00 0.02 -0.04 1.67 1.65 3jupA1 ARG 14 HG3 -0.00 -0.00 0.07 -0.04 1.67 1.70 3jupA1 ARG 14 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3jupA1 ARG 14 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.18 3jupA1 ALA 15 H -0.00 0.33 -0.33 -0.55 8.40 7.86 3jupA1 ALA 15 HA -0.01 0.06 0.46 -0.75 4.34 4.10 3jupA1 ALA 15 HB3 -0.00 0.09 0.13 -0.04 1.41 1.59 3jupA1 GLN 16 H 0.00 0.13 -0.48 -0.55 8.47 7.57 3jupA1 GLN 16 HA 0.01 0.07 0.51 -0.75 4.36 4.19 3jupA1 GLN 16 HB2 0.00 0.05 0.17 -0.04 2.15 2.34 3jupA1 GLN 16 HB3 0.01 0.01 0.03 -0.04 2.02 2.03 3jupA1 GLN 16 HG2 0.01 -0.06 0.01 -0.04 2.40 2.31 3jupA1 GLN 16 HG3 0.01 0.31 0.15 -0.04 2.39 2.81 3jupA1 GLN 16 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 3jupA1 GLN 16 HE22 0.01 0.04 0.07 -0.04 7.69 7.77 3jupA1 VAL 17 H 0.00 0.54 -0.00 -0.55 8.24 8.23 3jupA1 VAL 17 HA 0.01 0.04 0.48 -0.75 4.13 3.91 3jupA1 VAL 17 HB 0.00 0.03 0.24 -0.04 2.12 2.35 3jupA1 VAL 17 HG13 0.01 -0.00 -0.07 -0.04 0.97 0.87 3jupA1 VAL 17 HG23 0.00 0.03 0.11 -0.04 0.95 1.05 3jupA1 ALA 18 H 0.00 0.49 -0.36 -0.55 8.40 7.98 3jupA1 ALA 18 HA 0.01 0.02 0.38 -0.75 4.34 3.99 3jupA1 ALA 18 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 3jupA1 ALA 19 H -0.00 0.41 -0.12 -0.55 8.40 8.14 3jupA1 ALA 19 HA -0.02 -0.01 0.47 -0.75 4.34 4.03 3jupA1 ALA 19 HB3 0.00 0.02 0.10 -0.04 1.41 1.50 3jupA1 ARG 20 H 0.02 0.62 -0.23 -0.55 8.46 8.32 3jupA1 ARG 20 HA 0.15 0.17 0.37 -0.75 4.34 4.27 3jupA1 ARG 20 HB2 0.02 -0.02 0.14 -0.04 1.90 2.00 3jupA1 ARG 20 HB3 0.04 0.08 0.22 -0.04 1.80 2.09 3jupA1 ARG 20 HG2 0.13 -0.04 -0.08 -0.04 1.67 1.63 3jupA1 ARG 20 HG3 0.01 0.02 0.12 -0.04 1.67 1.77 3jupA1 ARG 20 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 3jupA1 ARG 20 HD3 -0.01 -0.06 0.02 -0.04 3.22 3.12 3jupA1 GLN 21 H 0.03 0.60 -0.01 -0.55 8.47 8.55 3jupA1 GLN 21 HA 0.01 -0.00 0.33 -0.75 4.36 3.94 3jupA1 GLN 21 HB2 0.01 0.11 0.17 -0.04 2.15 2.40 3jupA1 GLN 21 HB3 -0.00 -0.04 -0.02 -0.04 2.02 1.92 3jupA1 GLN 21 HG2 0.01 -0.04 0.04 -0.04 2.40 2.36 3jupA1 GLN 21 HG3 0.02 -0.00 0.06 -0.04 2.39 2.43 3jupA1 GLN 21 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 3jupA1 GLN 21 HE22 -0.00 0.00 -0.02 -0.04 7.69 7.63 3jupA1 HIS 22 H 0.06 0.54 -0.19 -0.55 8.41 8.28 3jupA1 HIS 22 HA -0.09 0.02 0.49 -0.75 4.63 4.30 3jupA1 HIS 22 HB2 -0.06 -0.00 0.08 -0.04 3.26 3.24 3jupA1 HIS 22 HB3 -0.10 0.08 0.16 -0.04 3.20 3.30 3jupA1 HIS 22 HD2 -0.16 -0.07 -0.16 -0.04 6.97 6.53 3jupA1 HIS 22 HE1 -0.03 -0.00 -0.01 -0.04 7.75 7.66 3jupA1 ASN 23 H -0.11 0.73 -0.00 -0.55 8.53 8.60 3jupA1 ASN 23 HA -0.86 0.01 0.47 -0.75 4.76 3.62 3jupA1 ASN 23 HB2 -0.19 0.17 0.18 -0.04 2.88 3.00 3jupA1 ASN 23 HB3 -1.57 -0.08 -0.03 -0.04 2.79 1.07 3jupA1 ASN 23 HD21 -0.04 -0.22 -0.09 -0.04 7.03 6.64 3jupA1 ASN 23 HD22 -0.03 0.31 -0.02 -0.04 7.74 7.95 3jupA1 ARG 24 H -0.27 0.70 -0.16 -0.55 8.46 8.17 3jupA1 ARG 24 HA -0.80 -0.04 0.32 -0.75 4.34 3.07 3jupA1 ARG 24 HB2 0.05 0.00 0.08 -0.04 1.90 2.00 3jupA1 ARG 24 HB3 -0.09 0.17 0.16 -0.04 1.80 2.00 3jupA1 ARG 24 HG2 -0.08 0.03 -0.15 -0.04 1.67 1.43 3jupA1 ARG 24 HG3 -0.16 -0.12 -0.05 -0.04 1.67 1.30 3jupA1 ARG 24 HD2 0.13 -0.02 -0.03 -0.04 3.22 3.25 3jupA1 ARG 24 HD3 0.04 0.01 -0.02 -0.04 3.22 3.21 3jupA1 LYS 25 H -0.26 0.44 -0.29 -0.55 8.42 7.76 3jupA1 LYS 25 HA -0.16 -0.01 0.44 -0.75 4.32 3.85 3jupA1 LYS 25 HB2 -0.26 0.19 0.16 -0.04 1.87 1.91 3jupA1 LYS 25 HB3 -0.15 -0.07 0.03 -0.04 1.79 1.55 3jupA1 LYS 25 HG2 -0.12 0.26 0.15 -0.04 1.46 1.71 3jupA1 LYS 25 HG3 -0.10 -0.04 0.05 -0.04 1.46 1.33 3jupA1 LYS 25 HD2 -0.08 -0.03 0.03 -0.04 1.69 1.57 3jupA1 LYS 25 HD3 -0.09 -0.04 -0.03 -0.04 1.68 1.47 3jupA1 LYS 25 HE2 -0.05 -0.02 -0.01 -0.04 2.99 2.87 3jupA1 LYS 25 HE3 -0.05 0.02 -0.00 -0.04 2.99 2.92 3jupA1 ILE 26 H -0.38 0.43 -0.25 -0.55 8.25 7.49 3jupA1 ILE 26 HA -0.14 -0.00 0.50 -0.75 4.18 3.79 3jupA1 ILE 26 HB -0.11 0.08 0.13 -0.04 1.89 1.96 3jupA1 ILE 26 HG12 -0.54 0.13 0.05 -0.04 1.49 1.08 3jupA1 ILE 26 HG13 -0.07 0.19 0.05 -0.04 1.21 1.34 3jupA1 ILE 26 HG23 0.06 -0.02 -0.07 -0.04 0.93 0.86 3jupA1 ILE 26 HD13 -0.11 -0.03 0.01 -0.04 0.88 0.71 3jupA1 VAL 27 H -0.38 0.61 -0.12 -0.55 8.24 7.80 3jupA1 VAL 27 HA -0.70 -0.02 0.31 -0.75 4.13 2.97 3jupA1 VAL 27 HB -0.49 0.13 0.12 -0.04 2.12 1.84 3jupA1 VAL 27 HG13 -0.56 -0.02 -0.16 -0.04 0.97 0.19 3jupA1 VAL 27 HG23 -0.72 0.06 -0.09 -0.04 0.95 0.15 3jupA1 GLU 28 H -0.21 0.67 -0.12 -0.55 8.60 8.40 3jupA1 GLU 28 HA -0.02 -0.02 0.25 -0.75 4.29 3.75 3jupA1 GLU 28 HB2 -0.04 0.09 0.09 -0.04 2.09 2.20 3jupA1 GLU 28 HB3 0.07 -0.05 0.03 -0.04 1.99 2.00 3jupA1 GLU 28 HG2 -0.08 -0.11 -0.00 -0.04 2.34 2.10 3jupA1 GLU 28 HG3 -0.13 0.40 0.04 -0.04 2.34 2.62 3jupA1 GLN 29 H -0.07 0.52 -0.22 -0.55 8.47 8.15 3jupA1 GLN 29 HA 0.05 0.00 0.20 -0.75 4.36 3.86 3jupA1 GLN 29 HB2 -0.03 0.00 0.10 -0.04 2.15 2.17 3jupA1 GLN 29 HB3 -0.03 0.00 0.15 -0.04 2.02 2.10 3jupA1 GLN 29 HG2 0.01 0.00 -0.21 -0.04 2.40 2.16 3jupA1 GLN 29 HG3 0.01 -0.05 -0.00 -0.04 2.39 2.31 3jupA1 GLN 29 HE21 -0.00 -0.01 -0.06 -0.04 6.97 6.86 3jupA1 GLN 29 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.56 3jupA1 TYR 30 H 0.02 0.68 -0.15 -0.55 8.29 8.29 3jupA1 TYR 30 HA 0.01 -0.02 0.33 -0.75 4.56 4.13 3jupA1 TYR 30 HB2 -0.17 0.03 0.06 -0.04 3.06 2.94 3jupA1 TYR 30 HB3 -0.32 0.08 0.13 -0.04 2.98 2.82 3jupA1 TYR 30 HD2 -0.07 0.04 -0.27 -0.04 7.15 6.81 3jupA1 TYR 30 HE2 0.17 -0.02 -0.12 -0.04 6.85 6.83 3jupA1 MET 31 H -0.02 0.70 -0.07 -0.55 8.47 8.54 3jupA1 MET 31 HA -0.10 -0.00 0.32 -0.75 4.52 3.98 3jupA1 MET 31 HB2 -0.22 0.08 0.03 -0.04 2.15 2.00 3jupA1 MET 31 HB3 -0.28 -0.08 0.00 -0.04 2.03 1.63 3jupA1 MET 31 HG2 -0.27 0.18 -0.04 -0.04 2.63 2.46 3jupA1 MET 31 HG3 -0.20 -0.11 -0.12 -0.04 2.56 2.09 3jupA1 MET 31 HE3 -0.86 -0.01 -0.09 -0.04 2.10 1.10 3jupA1 HIS 32 H 0.07 0.42 -0.37 -0.55 8.41 7.98 3jupA1 HIS 32 HA 0.11 0.11 0.75 -0.75 4.63 4.85 3jupA1 HIS 32 HB2 0.01 0.07 0.04 -0.04 3.26 3.34 3jupA1 HIS 32 HB3 0.02 -0.09 0.11 -0.04 3.20 3.20 3jupA1 HIS 32 HD2 -0.02 0.09 -0.01 -0.04 6.97 6.98 3jupA1 HIS 32 HE1 0.02 -0.07 -0.02 -0.04 7.75 7.63 3jupA1 THR 33 H 0.09 0.44 -0.23 -0.55 8.28 8.03 3jupA1 THR 33 HA 0.07 -0.06 0.56 -0.75 4.39 4.20 3jupA1 THR 33 HB -0.03 0.06 0.11 -0.04 4.32 4.42 3jupA1 THR 33 HG23 0.02 -0.05 -0.32 -0.04 1.22 0.83 3jupA1 ARG 34 H 0.05 0.14 0.23 -0.55 8.46 8.33 3jupA1 ARG 34 HA 0.05 0.26 0.85 -0.75 4.34 4.74 3jupA1 ARG 34 HB2 0.04 -0.04 0.04 -0.04 1.90 1.89 3jupA1 ARG 34 HB3 0.02 -0.04 -0.01 -0.04 1.80 1.73 3jupA1 ARG 34 HG2 -0.01 0.17 0.08 -0.04 1.67 1.88 3jupA1 ARG 34 HG3 0.07 0.08 -0.49 -0.04 1.67 1.29 3jupA1 ARG 34 HD2 0.04 -0.03 0.00 -0.04 3.22 3.20 3jupA1 ARG 34 HD3 -0.00 -0.04 0.01 -0.04 3.22 3.14 3jupA1 GLY 35 H 0.04 0.27 0.14 -0.55 8.43 8.33 3jupA1 GLY 35 HA2 0.03 0.20 0.39 -0.51 4.01 4.11 3jupA1 GLY 35 HA3 0.02 -0.01 0.41 -0.51 4.01 3.92 3jupA1 GLU 36 H 0.02 0.15 0.22 -0.55 8.60 8.44 3jupA1 GLU 36 HA 0.03 0.09 0.34 -0.75 4.29 4.00 3jupA1 GLU 36 HB2 0.02 0.01 0.13 -0.04 2.09 2.20 3jupA1 GLU 36 HB3 0.02 0.01 0.08 -0.04 1.99 2.07 3jupA1 GLU 36 HG2 0.02 -0.01 0.14 -0.04 2.34 2.44 3jupA1 GLU 36 HG3 0.02 0.02 0.07 -0.04 2.34 2.40 3jupA1 ALA 37 H 0.03 0.21 -0.18 -0.55 8.40 7.92 3jupA1 ALA 37 HA 0.03 0.01 0.34 -0.75 4.34 3.96 3jupA1 ALA 37 HB3 0.03 0.06 0.10 -0.04 1.41 1.55 3jupA1 ARG 38 H 0.04 0.67 -0.59 -0.55 8.46 8.03 3jupA1 ARG 38 HA 0.05 0.02 0.44 -0.75 4.34 4.10 3jupA1 ARG 38 HB2 0.05 0.14 -0.04 -0.04 1.90 2.01 3jupA1 ARG 38 HB3 0.06 -0.08 -0.07 -0.04 1.80 1.68 3jupA1 ARG 38 HG2 0.06 0.01 -0.12 -0.04 1.67 1.58 3jupA1 ARG 38 HG3 0.05 -0.10 -0.38 -0.04 1.67 1.21 3jupA1 ARG 38 HD2 0.08 0.07 -0.01 -0.04 3.22 3.32 3jupA1 ARG 38 HD3 0.06 0.06 -0.03 -0.04 3.22 3.27 3jupA1 LEU 39 H 0.06 0.52 -0.16 -0.55 8.37 8.24 3jupA1 LEU 39 HA 0.08 0.05 0.50 -0.75 4.35 4.23 3jupA1 LEU 39 HB2 0.06 0.07 0.02 -0.04 1.64 1.75 3jupA1 LEU 39 HB3 0.06 -0.04 0.07 -0.04 1.64 1.69 3jupA1 LEU 39 HG 0.04 0.05 0.07 -0.04 1.64 1.75 3jupA1 LEU 39 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 3jupA1 LEU 39 HD23 0.03 -0.00 -0.13 -0.04 0.89 0.75 3jupA1 LYS 40 H 0.10 0.39 -0.51 -0.55 8.42 7.84 3jupA1 LYS 40 HA 0.16 0.14 0.77 -0.75 4.32 4.63 3jupA1 LYS 40 HB2 0.04 0.11 0.05 -0.04 1.87 2.03 3jupA1 LYS 40 HB3 -0.00 -0.04 0.11 -0.04 1.79 1.82 3jupA1 LYS 40 HG2 0.08 0.01 -0.02 -0.04 1.46 1.49 3jupA1 LYS 40 HG3 0.08 -0.02 -0.27 -0.04 1.46 1.21 3jupA1 LYS 40 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 3jupA1 LYS 40 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.63 3jupA1 LYS 40 HE2 0.05 0.01 -0.05 -0.04 2.99 2.95 3jupA1 LYS 40 HE3 0.04 0.00 -0.07 -0.04 2.99 2.92 3jupA1 ARG 41 H 0.13 0.41 -0.10 -0.55 8.46 8.35 3jupA1 ARG 41 HA 0.05 0.07 0.29 -0.75 4.34 3.99 3jupA1 ARG 41 HB2 0.01 0.08 0.11 -0.04 1.90 2.05 3jupA1 ARG 41 HB3 0.08 0.06 0.05 -0.04 1.80 1.95 3jupA1 ARG 41 HG2 0.03 -0.08 -0.07 -0.04 1.67 1.51 3jupA1 ARG 41 HG3 -0.13 0.00 0.03 -0.04 1.67 1.53 3jupA1 ARG 41 HD2 -1.45 0.01 -0.00 -0.04 3.22 1.74 3jupA1 ARG 41 HD3 -0.26 0.08 -0.00 -0.04 3.22 2.99 3jupA1 HIS 42 H 0.36 0.17 -0.37 -0.55 8.41 8.03 3jupA1 HIS 42 HA 0.16 0.05 0.37 -0.75 4.63 4.46 3jupA1 HIS 42 HB2 -0.02 0.04 0.00 -0.04 3.26 3.25 3jupA1 HIS 42 HB3 0.01 0.03 -0.29 -0.04 3.20 2.90 3jupA1 HIS 42 HD2 0.03 -0.03 -0.23 -0.04 6.97 6.69 3jupA1 HIS 42 HE1 0.04 0.16 0.15 -0.04 7.75 8.05 3jupA1 LEU 43 H -0.44 0.36 -0.49 -0.55 8.37 7.25 3jupA1 LEU 43 HA -0.12 0.05 0.50 -0.75 4.35 4.02 3jupA1 LEU 43 HB2 -0.14 0.21 0.09 -0.04 1.64 1.76 3jupA1 LEU 43 HB3 -0.08 -0.04 0.09 -0.04 1.64 1.57 3jupA1 LEU 43 HG -0.66 -0.02 0.03 -0.04 1.64 0.95 3jupA1 LEU 43 HD13 -0.06 -0.01 0.03 -0.04 0.93 0.85 3jupA1 LEU 43 HD23 -0.12 -0.02 -0.03 -0.04 0.89 0.69 3jupA1 LEU 44 H 0.13 0.56 -0.39 -0.55 8.37 8.12 3jupA1 LEU 44 HA 0.03 0.09 0.58 -0.75 4.35 4.30 3jupA1 LEU 44 HB2 0.11 0.12 0.06 -0.04 1.64 1.89 3jupA1 LEU 44 HB3 -0.03 -0.11 0.11 -0.04 1.64 1.57 3jupA1 LEU 44 HG 0.05 0.02 0.03 -0.04 1.64 1.70 3jupA1 LEU 44 HD13 0.07 -0.00 -0.02 -0.04 0.93 0.94 3jupA1 LEU 44 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.83 3jupA1 PHE 45 H 0.31 0.43 -0.39 -0.55 8.34 8.13 3jupA1 PHE 45 HA -0.02 -0.04 0.80 -0.75 4.62 4.61 3jupA1 PHE 45 HB2 0.05 0.14 0.08 -0.04 3.15 3.38 3jupA1 PHE 45 HB3 0.01 0.03 0.05 -0.04 3.06 3.11 3jupA1 PHE 45 HD2 0.03 0.04 -0.15 -0.04 7.28 7.16 3jupA1 PHE 45 HE2 0.12 0.05 -0.21 -0.04 7.38 7.30 3jupA1 PHE 45 HZ 0.15 -0.05 -0.09 -0.04 7.32 7.28 3jupA1 THR 46 H 0.08 0.44 0.04 -0.55 8.28 8.29 3jupA1 THR 46 HA 0.06 0.16 0.61 -0.75 4.39 4.46 3jupA1 THR 46 HB 0.04 -0.10 0.10 -0.04 4.32 4.32 3jupA1 THR 46 HG23 0.02 0.02 -0.14 -0.04 1.22 1.08 3jupA1 GLU 47 H 0.05 0.17 0.16 -0.55 8.60 8.43 3jupA1 GLU 47 HA 0.06 0.09 0.43 -0.75 4.29 4.12 3jupA1 GLU 47 HB2 0.03 0.04 0.18 -0.04 2.09 2.31 3jupA1 GLU 47 HB3 0.03 0.01 0.05 -0.04 1.99 2.03 3jupA1 GLU 47 HG2 0.03 0.03 0.05 -0.04 2.34 2.40 3jupA1 GLU 47 HG3 0.03 -0.04 0.06 -0.04 2.34 2.35 3jupA1 ASP 48 H 0.03 0.06 -0.18 -0.55 8.40 7.77 3jupA1 ASP 48 HA 0.02 0.14 0.75 -0.75 4.63 4.78 3jupA1 ASP 48 HB2 0.01 0.04 0.13 -0.04 2.71 2.86 3jupA1 ASP 48 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 3jupA1 GLY 49 H 0.08 0.42 -0.51 -0.55 8.43 7.87 3jupA1 GLY 49 HA2 0.07 0.19 0.47 -0.51 4.01 4.24 3jupA1 GLY 49 HA3 0.23 0.12 0.32 -0.51 4.01 4.16 3jupA1 VAL 50 H 0.10 0.53 0.25 -0.55 8.24 8.56 3jupA1 VAL 50 HA -0.02 0.30 1.01 -0.75 4.13 4.67 3jupA1 VAL 50 HB 0.05 -0.04 0.16 -0.04 2.12 2.26 3jupA1 VAL 50 HG13 0.21 -0.01 -0.14 -0.04 0.97 0.99 3jupA1 VAL 50 HG23 0.04 0.01 -0.05 -0.04 0.95 0.90 3jupA1 GLY 51 H -0.06 0.54 0.39 -0.55 8.43 8.75 3jupA1 GLY 51 HA2 0.06 0.33 0.89 -0.51 4.01 4.78 3jupA1 GLY 51 HA3 -0.04 -0.01 0.39 -0.51 4.01 3.84 3jupA1 GLY 52 H 0.11 0.21 0.17 -0.55 8.43 8.37 3jupA1 GLY 52 HA2 0.01 0.00 0.24 -0.51 4.01 3.76 3jupA1 GLY 52 HA3 0.10 0.38 1.08 -0.51 4.01 5.06 3jupA1 LEU 53 H 0.03 0.47 0.29 -0.55 8.37 8.61 3jupA1 LEU 53 HA 0.15 0.12 0.84 -0.75 4.35 4.71 3jupA1 LEU 53 HB2 0.11 0.03 -0.00 -0.04 1.64 1.73 3jupA1 LEU 53 HB3 0.02 -0.03 0.19 -0.04 1.64 1.79 3jupA1 LEU 53 HG 0.05 -0.09 -0.28 -0.04 1.64 1.27 3jupA1 LEU 53 HD13 0.14 0.06 -0.02 -0.04 0.93 1.07 3jupA1 LEU 53 HD23 0.10 0.02 -0.03 -0.04 0.89 0.94 3jupA1 TRP 54 H 0.15 0.60 0.34 -0.55 7.97 8.51 3jupA1 TRP 54 HA -0.14 0.07 0.79 -0.75 4.62 4.59 3jupA1 TRP 54 HB2 -0.96 0.07 0.02 -0.04 3.23 2.32 3jupA1 TRP 54 HB3 -0.49 0.01 -0.00 -0.04 3.23 2.71 3jupA1 TRP 54 HD1 0.10 0.02 -0.00 -0.04 7.22 7.29 3jupA1 TRP 54 HE1 0.03 0.01 -0.05 -0.04 10.20 10.15 3jupA1 TRP 54 HE3 -0.21 -0.12 -0.64 -0.04 7.59 6.57 3jupA1 TRP 54 HZ2 -0.04 0.00 -0.11 -0.04 7.44 7.25 3jupA1 TRP 54 HZ3 -0.12 0.03 -0.52 -0.04 7.13 6.47 3jupA1 TRP 54 HH2 -0.08 -0.00 -0.19 -0.04 7.19 6.87 3jupA1 THR 55 H 0.05 0.13 -0.11 -0.55 8.28 7.81 3jupA1 THR 55 HA 0.09 0.22 0.88 -0.75 4.39 4.83 3jupA1 THR 55 HB 0.10 0.09 0.12 -0.04 4.32 4.58 3jupA1 THR 55 HG23 0.29 0.03 0.01 -0.04 1.22 1.51 3jupA1 THR 56 H 0.01 0.26 -0.07 -0.55 8.28 7.94 3jupA1 THR 56 HA 0.02 0.25 0.96 -0.75 4.39 4.87 3jupA1 THR 56 HB 0.01 -0.06 0.07 -0.04 4.32 4.30 3jupA1 THR 56 HG23 -0.05 0.02 -0.26 -0.04 1.22 0.88 3jupA1 ASP 57 H 0.09 0.19 0.13 -0.55 8.40 8.27 3jupA1 ASP 57 HA 0.14 0.13 0.42 -0.75 4.63 4.56 3jupA1 ASP 57 HB2 0.27 0.06 0.09 -0.04 2.71 3.10 3jupA1 ASP 57 HB3 0.41 -0.00 0.09 -0.04 2.70 3.16 3jupA1 SER 58 H 0.03 0.02 -0.28 -0.55 8.46 7.69 3jupA1 SER 58 HA 0.03 0.14 0.31 -0.75 4.49 4.21 3jupA1 SER 58 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 3jupA1 SER 58 HB3 0.00 -0.01 0.06 -0.04 3.93 3.93 3jupA1 GLY 59 H 0.01 0.14 -0.45 -0.55 8.43 7.59 3jupA1 GLY 59 HA2 0.02 0.03 0.28 -0.51 4.01 3.83 3jupA1 GLY 59 HA3 0.01 0.15 0.58 -0.51 4.01 4.25 3jupA1 GLN 60 H -0.05 0.01 -0.45 -0.55 8.47 7.44 3jupA1 GLN 60 HA -0.11 0.23 0.86 -0.75 4.36 4.58 3jupA1 GLN 60 HB2 -0.09 -0.08 -0.04 -0.04 2.15 1.90 3jupA1 GLN 60 HB3 -0.13 0.09 -0.03 -0.04 2.02 1.91 3jupA1 GLN 60 HG2 -0.04 0.05 -0.18 -0.04 2.40 2.18 3jupA1 GLN 60 HG3 -0.06 -0.02 -0.05 -0.04 2.39 2.23 3jupA1 GLN 60 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 3jupA1 GLN 60 HE22 -0.02 0.02 -0.15 -0.04 7.69 7.50 3jupA1 PRO 61 HA -0.51 0.16 0.45 -0.51 4.44 4.03 3jupA1 PRO 61 HB2 -0.90 -0.05 -0.05 -0.04 2.28 1.24 3jupA1 PRO 61 HB3 -2.35 0.03 -0.10 -0.04 2.02 -0.43 3jupA1 PRO 61 HG2 -0.75 0.02 0.05 -0.04 2.03 1.30 3jupA1 PRO 61 HG3 -0.96 0.10 0.10 -0.04 2.03 1.24 3jupA1 PRO 61 HD2 -0.30 0.08 0.17 -0.04 3.68 3.59 3jupA1 PRO 61 HD3 -0.22 0.24 0.23 -0.04 3.65 3.86 3jupA1 ILE 62 H -0.29 0.55 0.26 -0.55 8.25 8.22 3jupA1 ILE 62 HA -0.22 0.00 0.83 -0.75 4.18 4.03 3jupA1 ILE 62 HB -0.12 -0.16 0.27 -0.04 1.89 1.83 3jupA1 ILE 62 HG12 -0.09 -0.03 0.06 -0.04 1.49 1.40 3jupA1 ILE 62 HG13 -0.09 0.00 0.03 -0.04 1.21 1.11 3jupA1 ILE 62 HG23 -0.17 0.01 -0.08 -0.04 0.93 0.65 3jupA1 ILE 62 HD13 -0.12 0.03 -0.15 -0.04 0.88 0.60 3jupA1 ALA 63 H -0.26 0.26 -0.04 -0.55 8.40 7.81 3jupA1 ALA 63 HA -0.10 0.25 0.76 -0.75 4.34 4.50 3jupA1 ALA 63 HB3 -0.19 0.01 -0.06 -0.04 1.41 1.13 3jupA1 ILE 64 H -0.03 0.97 0.35 -0.55 8.25 8.99 3jupA1 ILE 64 HA -0.11 0.11 0.77 -0.75 4.18 4.19 3jupA1 ILE 64 HB -0.20 -0.08 0.08 -0.04 1.89 1.65 3jupA1 ILE 64 HG12 -0.28 0.02 -0.14 -0.04 1.49 1.05 3jupA1 ILE 64 HG13 -0.22 -0.03 -0.38 -0.04 1.21 0.55 3jupA1 ILE 64 HG23 -0.13 0.01 -0.28 -0.04 0.93 0.49 3jupA1 ILE 64 HD13 -0.74 -0.02 -0.16 -0.04 0.88 -0.08 3jupA1 ARG 65 H -0.06 0.18 0.08 -0.55 8.46 8.10 3jupA1 ARG 65 HA -0.03 0.17 0.53 -0.75 4.34 4.26 3jupA1 ARG 65 HB2 -0.03 -0.03 0.17 -0.04 1.90 1.97 3jupA1 ARG 65 HB3 -0.02 0.05 -0.06 -0.04 1.80 1.74 3jupA1 ARG 65 HG2 -0.00 0.02 -0.19 -0.04 1.67 1.46 3jupA1 ARG 65 HG3 -0.04 0.02 -0.16 -0.04 1.67 1.44 3jupA1 ARG 65 HD2 -0.02 -0.01 -0.01 -0.04 3.22 3.13 3jupA1 ARG 65 HD3 -0.01 0.02 -0.04 -0.04 3.22 3.15 3jupA1 GLY 66 H -0.05 0.84 0.24 -0.55 8.43 8.92 3jupA1 GLY 66 HA2 -0.00 0.09 0.39 -0.51 4.01 3.98 3jupA1 GLY 66 HA3 -0.02 0.05 0.79 -0.51 4.01 4.33 3jupA1 ARG 67 H 0.03 0.64 0.28 -0.55 8.46 8.86 3jupA1 ARG 67 HA 0.02 0.08 0.28 -0.75 4.34 3.97 3jupA1 ARG 67 HB2 0.10 0.20 0.03 -0.04 1.90 2.19 3jupA1 ARG 67 HB3 0.08 -0.08 0.18 -0.04 1.80 1.93 3jupA1 ARG 67 HG2 0.29 -0.11 -0.25 -0.04 1.67 1.56 3jupA1 ARG 67 HG3 0.18 0.26 -0.08 -0.04 1.67 1.99 3jupA1 ARG 67 HD2 0.08 -0.09 -0.04 -0.04 3.22 3.13 3jupA1 ARG 67 HD3 0.07 -0.04 -0.07 -0.04 3.22 3.13 3jupA1 GLU 68 H 0.02 0.15 -0.09 -0.55 8.60 8.14 3jupA1 GLU 68 HA 0.00 0.09 0.30 -0.75 4.29 3.93 3jupA1 GLU 68 HB2 -0.00 0.01 0.06 -0.04 2.09 2.12 3jupA1 GLU 68 HB3 -0.01 0.03 -0.04 -0.04 1.99 1.93 3jupA1 GLU 68 HG2 0.03 0.02 0.02 -0.04 2.34 2.37 3jupA1 GLU 68 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38 3jupA1 LYS 69 H -0.03 0.23 -0.32 -0.55 8.42 7.74 3jupA1 LYS 69 HA -0.04 0.05 0.44 -0.75 4.32 4.02 3jupA1 LYS 69 HB2 -0.05 0.18 -0.16 -0.04 1.87 1.80 3jupA1 LYS 69 HB3 -0.05 -0.06 -0.12 -0.04 1.79 1.52 3jupA1 LYS 69 HG2 -0.04 0.02 0.02 -0.04 1.46 1.42 3jupA1 LYS 69 HG3 -0.04 -0.02 0.01 -0.04 1.46 1.37 3jupA1 LYS 69 HD2 -0.03 0.01 0.01 -0.04 1.69 1.64 3jupA1 LYS 69 HD3 -0.03 -0.12 -0.10 -0.04 1.68 1.39 3jupA1 LYS 69 HE2 -0.03 0.46 0.12 -0.04 2.99 3.49 3jupA1 LYS 69 HE3 -0.02 -0.02 0.11 -0.04 2.99 3.02 3jupA1 LEU 70 H -0.08 0.60 -0.26 -0.55 8.37 8.08 3jupA1 LEU 70 HA -0.06 -0.02 0.36 -0.75 4.35 3.87 3jupA1 LEU 70 HB2 -0.12 0.17 0.08 -0.04 1.64 1.73 3jupA1 LEU 70 HB3 -0.16 -0.07 -0.05 -0.04 1.64 1.32 3jupA1 LEU 70 HG -0.23 0.06 -0.15 -0.04 1.64 1.27 3jupA1 LEU 70 HD13 -0.92 -0.01 -0.31 -0.04 0.93 -0.36 3jupA1 LEU 70 HD23 -0.32 -0.05 -0.05 -0.04 0.89 0.44 3jupA1 GLY 71 H -0.19 0.50 -0.26 -0.55 8.43 7.93 3jupA1 GLY 71 HA2 -0.57 0.03 0.37 -0.51 4.01 3.32 3jupA1 GLY 71 HA3 -0.85 0.07 0.29 -0.51 4.01 3.02 3jupA1 GLU 72 H -0.10 0.48 -0.08 -0.55 8.60 8.35 3jupA1 GLU 72 HA -0.03 0.02 0.51 -0.75 4.29 4.03 3jupA1 GLU 72 HB2 -0.02 0.07 0.18 -0.04 2.09 2.27 3jupA1 GLU 72 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.96 3jupA1 GLU 72 HG2 -0.03 -0.04 0.05 -0.04 2.34 2.28 3jupA1 GLU 72 HG3 -0.06 0.12 0.11 -0.04 2.34 2.47 3jupA1 HIS 73 H 0.08 0.51 -0.34 -0.55 8.41 8.12 3jupA1 HIS 73 HA 0.05 -0.01 0.26 -0.75 4.63 4.18 3jupA1 HIS 73 HB2 -0.05 -0.02 0.03 -0.04 3.26 3.18 3jupA1 HIS 73 HB3 -0.02 0.12 0.14 -0.04 3.20 3.39 3jupA1 HIS 73 HD2 -0.19 0.01 -0.02 -0.04 6.97 6.72 3jupA1 HIS 73 HE1 0.25 0.01 -0.11 -0.04 7.75 7.86 3jupA1 ALA 74 H 0.09 0.50 -0.25 -0.55 8.40 8.19 3jupA1 ALA 74 HA 0.07 -0.05 0.42 -0.75 4.34 4.03 3jupA1 ALA 74 HB3 0.08 0.08 0.04 -0.04 1.41 1.56 3jupA1 VAL 75 H 0.02 0.40 -0.32 -0.55 8.24 7.79 3jupA1 VAL 75 HA 0.01 0.06 0.54 -0.75 4.13 3.99 3jupA1 VAL 75 HB 0.04 0.15 0.15 -0.04 2.12 2.42 3jupA1 VAL 75 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.88 3jupA1 VAL 75 HG23 0.00 0.03 0.08 -0.04 0.95 1.02 3jupA1 TRP 76 H 0.14 0.33 -0.15 -0.55 7.97 7.74 3jupA1 TRP 76 HA -0.08 0.06 0.43 -0.75 4.62 4.27 3jupA1 TRP 76 HB2 -0.12 -0.00 0.11 -0.04 3.23 3.18 3jupA1 TRP 76 HB3 -0.29 0.20 0.20 -0.04 3.23 3.31 3jupA1 TRP 76 HD1 -0.10 0.01 0.03 -0.04 7.22 7.12 3jupA1 TRP 76 HE1 -0.23 0.02 0.01 -0.04 10.20 9.95 3jupA1 TRP 76 HE3 -0.49 0.09 -0.07 -0.04 7.59 7.07 3jupA1 TRP 76 HZ2 -0.51 0.02 -0.04 -0.04 7.44 6.86 3jupA1 TRP 76 HZ3 0.22 -0.02 -0.08 -0.04 7.13 7.21 3jupA1 TRP 76 HH2 0.25 -0.01 -0.07 -0.04 7.19 7.32 3jupA1 SER 77 H 0.00 0.47 -0.09 -0.55 8.46 8.30 3jupA1 SER 77 HA -0.36 0.00 0.20 -0.75 4.49 3.58 3jupA1 SER 77 HB2 0.16 0.00 0.01 -0.04 3.95 4.08 3jupA1 SER 77 HB3 0.03 0.00 0.10 -0.04 3.93 4.02 3jupA1 LEU 78 H -0.04 0.52 -0.34 -0.55 8.37 7.96 3jupA1 LEU 78 HA 0.01 0.13 0.29 -0.75 4.35 4.03 3jupA1 LEU 78 HB2 0.01 0.05 0.04 -0.04 1.64 1.70 3jupA1 LEU 78 HB3 -0.01 0.07 0.07 -0.04 1.64 1.72 3jupA1 LEU 78 HG -0.00 0.01 -0.09 -0.04 1.64 1.51 3jupA1 LEU 78 HD13 0.03 0.00 -0.02 -0.04 0.93 0.90 3jupA1 LEU 78 HD23 0.02 -0.04 -0.06 -0.04 0.89 0.77 3jupA1 GLN 79 H -0.14 0.35 -0.25 -0.55 8.47 7.88 3jupA1 GLN 79 HA -0.09 0.03 0.51 -0.75 4.36 4.06 3jupA1 GLN 79 HB2 -0.10 0.04 0.14 -0.04 2.15 2.19 3jupA1 GLN 79 HB3 -0.25 0.03 0.12 -0.04 2.02 1.89 3jupA1 GLN 79 HG2 -0.11 0.04 -0.04 -0.04 2.40 2.24 3jupA1 GLN 79 HG3 -0.07 -0.05 0.06 -0.04 2.39 2.29 3jupA1 GLN 79 HE21 -0.02 -0.04 -0.01 -0.04 6.97 6.86 3jupA1 GLN 79 HE22 -0.03 -0.01 0.00 -0.04 7.69 7.61 3jupA1 CYS 80 H -0.54 0.52 -0.04 -0.55 8.50 7.89 3jupA1 CYS 80 HA -0.36 0.26 0.50 -0.75 4.58 4.22 3jupA1 CYS 80 HB2 -1.13 -0.04 0.04 -0.04 2.97 1.80 3jupA1 CYS 80 HB3 -0.72 -0.12 -0.02 -0.04 2.97 2.07 3jupA1 PHE 81 H -0.12 0.53 -0.32 -0.55 8.34 7.88 3jupA1 PHE 81 HA 0.01 0.41 0.89 -0.75 4.62 5.17 3jupA1 PHE 81 HB2 -0.16 0.10 0.17 -0.04 3.15 3.22 3jupA1 PHE 81 HB3 0.04 -0.12 0.08 -0.04 3.06 3.01 3jupA1 PHE 81 HD2 -0.15 0.07 -0.05 -0.04 7.28 7.11 3jupA1 PHE 81 HE2 -0.08 -0.04 -0.11 -0.04 7.38 7.10 3jupA1 PHE 81 HZ 0.03 -0.04 -0.10 -0.04 7.32 7.16 3jupA1 PRO 82 HA 0.03 0.34 0.24 -0.51 4.44 4.54 3jupA1 PRO 82 HB2 0.01 -0.08 0.02 -0.04 2.28 2.19 3jupA1 PRO 82 HB3 -0.02 0.12 0.13 -0.04 2.02 2.21 3jupA1 PRO 82 HG2 0.02 -0.10 0.05 -0.04 2.03 1.95 3jupA1 PRO 82 HG3 -0.02 0.05 0.03 -0.04 2.03 2.04 3jupA1 PRO 82 HD2 0.03 0.11 0.01 -0.04 3.68 3.79 3jupA1 PRO 82 HD3 -0.08 0.29 -0.29 -0.04 3.65 3.54 3jupA1 ASP 83 H 0.12 0.08 -0.21 -0.55 8.40 7.85 3jupA1 ASP 83 HA 0.03 0.19 0.93 -0.75 4.63 5.02 3jupA1 ASP 83 HB2 -0.01 0.01 0.21 -0.04 2.71 2.88 3jupA1 ASP 83 HB3 0.01 0.02 -0.01 -0.04 2.70 2.68 3jupA1 TRP 84 H 0.25 0.31 -0.12 -0.55 7.97 7.86 3jupA1 TRP 84 HA -0.16 0.07 0.30 -0.75 4.62 4.08 3jupA1 TRP 84 HB2 -0.12 0.08 0.05 -0.04 3.23 3.21 3jupA1 TRP 84 HB3 -0.25 -0.00 0.02 -0.04 3.23 2.96 3jupA1 TRP 84 HD1 -1.15 0.03 -0.28 -0.04 7.22 5.78 3jupA1 TRP 84 HE1 -3.92 -0.03 -0.19 -0.04 10.20 6.01 3jupA1 TRP 84 HE3 0.01 0.02 -0.27 -0.04 7.59 7.30 3jupA1 TRP 84 HZ2 -0.76 -0.05 -0.20 -0.04 7.44 6.38 3jupA1 TRP 84 HZ3 0.02 0.11 -0.20 -0.04 7.13 7.02 3jupA1 TRP 84 HH2 -0.46 -0.05 -0.38 -0.04 7.19 6.25 3jupA1 VAL 85 H -1.16 0.45 0.36 -0.55 8.24 7.34 3jupA1 VAL 85 HA -0.38 0.16 0.76 -0.75 4.13 3.91 3jupA1 VAL 85 HB -0.18 0.04 0.08 -0.04 2.12 2.02 3jupA1 VAL 85 HG13 -0.15 0.07 -0.10 -0.04 0.97 0.75 3jupA1 VAL 85 HG23 -0.33 -0.00 0.04 -0.04 0.95 0.61 3jupA1 TRP 86 H -0.15 0.28 0.16 -0.55 7.97 7.70 3jupA1 TRP 86 HA -0.20 0.18 1.10 -0.75 4.62 4.95 3jupA1 TRP 86 HB2 -0.09 0.15 0.16 -0.04 3.23 3.41 3jupA1 TRP 86 HB3 -0.02 -0.01 0.12 -0.04 3.23 3.28 3jupA1 TRP 86 HD1 0.01 0.31 0.08 -0.04 7.22 7.59 3jupA1 TRP 86 HE1 0.10 0.04 -0.07 -0.04 10.20 10.24 3jupA1 TRP 86 HE3 0.00 0.16 -0.13 -0.04 7.59 7.58 3jupA1 TRP 86 HZ2 0.07 -0.01 -0.12 -0.04 7.44 7.33 3jupA1 TRP 86 HZ3 -1.90 -0.07 -0.23 -0.04 7.13 4.90 3jupA1 TRP 86 HH2 -0.26 -0.06 -0.15 -0.04 7.19 6.67 3jupA1 THR 87 H 0.14 0.60 0.20 -0.55 8.28 8.67 3jupA1 THR 87 HA 0.06 0.22 0.79 -0.75 4.39 4.71 3jupA1 THR 87 HB 0.02 -0.10 0.13 -0.04 4.32 4.33 3jupA1 THR 87 HG23 -0.06 0.03 -0.22 -0.04 1.22 0.93 3jupA1 ASP 88 H 0.05 0.16 0.15 -0.55 8.40 8.21 3jupA1 ASP 88 HA 0.05 0.00 0.33 -0.75 4.63 4.26 3jupA1 ASP 88 HB2 0.06 0.00 -0.15 -0.04 2.71 2.58 3jupA1 ASP 88 HB3 0.09 0.00 0.07 -0.04 2.70 2.82 3jupA1 ILE 89 H 0.05 0.07 -0.10 -0.55 8.25 7.72 3jupA1 ILE 89 HA 0.05 0.23 0.45 -0.75 4.18 4.15 3jupA1 ILE 89 HB 0.01 -0.03 0.04 -0.04 1.89 1.86 3jupA1 ILE 89 HG12 -0.01 0.04 -0.17 -0.04 1.49 1.31 3jupA1 ILE 89 HG13 0.04 -0.17 -0.43 -0.04 1.21 0.61 3jupA1 ILE 89 HG23 -0.05 -0.01 -0.26 -0.04 0.93 0.56 3jupA1 ILE 89 HD13 -0.26 0.04 -0.17 -0.04 0.88 0.45 3jupA1 GLN 90 H 0.05 0.72 0.42 -0.55 8.47 9.11 3jupA1 GLN 90 HA -0.11 0.00 0.92 -0.75 4.36 4.41 3jupA1 GLN 90 HB2 0.05 -0.04 0.28 -0.04 2.15 2.39 3jupA1 GLN 90 HB3 -0.35 0.00 0.03 -0.04 2.02 1.66 3jupA1 GLN 90 HG2 -0.01 0.02 -0.09 -0.04 2.40 2.28 3jupA1 GLN 90 HG3 0.06 0.14 -0.15 -0.04 2.39 2.40 3jupA1 GLN 90 HE21 0.22 -0.03 -0.01 -0.04 6.97 7.11 3jupA1 GLN 90 HE22 0.20 0.04 0.01 -0.04 7.69 7.90 3jupA1 ILE 91 H -0.17 0.23 0.13 -0.55 8.25 7.89 3jupA1 ILE 91 HA 0.04 0.20 0.91 -0.75 4.18 4.57 3jupA1 ILE 91 HB -0.03 -0.01 0.07 -0.04 1.89 1.87 3jupA1 ILE 91 HG12 -0.06 0.04 -0.17 -0.04 1.49 1.26 3jupA1 ILE 91 HG13 -0.05 -0.13 -0.29 -0.04 1.21 0.71 3jupA1 ILE 91 HG23 0.10 -0.00 -0.19 -0.04 0.93 0.81 3jupA1 ILE 91 HD13 -0.06 0.02 -0.11 -0.04 0.88 0.69 3jupA1 PHE 92 H 0.35 0.95 0.45 -0.55 8.34 9.54 3jupA1 PHE 92 HA 0.12 0.12 1.06 -0.75 4.62 5.16 3jupA1 PHE 92 HB2 0.25 -0.08 0.25 -0.04 3.15 3.53 3jupA1 PHE 92 HB3 0.10 0.12 0.07 -0.04 3.06 3.31 3jupA1 PHE 92 HD2 0.12 0.06 -0.06 -0.04 7.28 7.35 3jupA1 PHE 92 HE2 0.06 -0.03 -0.02 -0.04 7.38 7.35 3jupA1 PHE 92 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.29 3jupA1 GLU 93 H 0.14 0.12 0.13 -0.55 8.60 8.46 3jupA1 GLU 93 HA -0.33 0.11 0.70 -0.75 4.29 4.02 3jupA1 GLU 93 HB2 0.02 -0.03 0.08 -0.04 2.09 2.12 3jupA1 GLU 93 HB3 -0.10 0.09 0.13 -0.04 1.99 2.07 3jupA1 GLU 93 HG2 0.27 0.03 0.04 -0.04 2.34 2.63 3jupA1 GLU 93 HG3 0.15 -0.04 0.04 -0.04 2.34 2.45 3jupA1 THR 94 H -0.27 0.32 0.25 -0.55 8.28 8.03 3jupA1 THR 94 HA -0.02 0.17 0.62 -0.75 4.39 4.40 3jupA1 THR 94 HB -0.06 -0.14 0.20 -0.04 4.32 4.28 3jupA1 THR 94 HG23 0.12 0.04 -0.18 -0.04 1.22 1.15 3jupA1 GLN 95 H -0.04 0.14 0.12 -0.55 8.47 8.14 3jupA1 GLN 95 HA -0.02 0.12 0.52 -0.75 4.36 4.23 3jupA1 GLN 95 HB2 -0.01 0.02 0.10 -0.04 2.15 2.22 3jupA1 GLN 95 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 3jupA1 GLN 95 HG2 -0.01 -0.00 -0.14 -0.04 2.40 2.21 3jupA1 GLN 95 HG3 -0.02 0.02 -0.03 -0.04 2.39 2.32 3jupA1 GLN 95 HE21 -0.10 0.02 0.01 -0.04 6.97 6.87 3jupA1 GLN 95 HE22 -0.05 0.01 -0.00 -0.04 7.69 7.61 3jupA1 ASP 96 H 0.01 0.05 -0.26 -0.55 8.40 7.65 3jupA1 ASP 96 HA 0.06 0.16 0.69 -0.75 4.63 4.79 3jupA1 ASP 96 HB2 0.15 0.03 0.04 -0.04 2.71 2.88 3jupA1 ASP 96 HB3 0.24 0.01 0.12 -0.04 2.70 3.04 3jupA1 PRO 97 HA -0.09 0.17 0.56 -0.51 4.44 4.57 3jupA1 PRO 97 HB2 0.02 -0.00 -0.00 -0.04 2.28 2.25 3jupA1 PRO 97 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 3jupA1 PRO 97 HG2 0.03 -0.01 0.07 -0.04 2.03 2.08 3jupA1 PRO 97 HG3 0.02 0.03 0.09 -0.04 2.03 2.12 3jupA1 PRO 97 HD2 0.05 0.03 0.25 -0.04 3.68 3.97 3jupA1 PRO 97 HD3 0.02 0.33 0.23 -0.04 3.65 4.19 3jupA1 ASN 98 H 0.10 0.07 -0.24 -0.55 8.53 7.91 3jupA1 ASN 98 HA 0.25 0.23 0.79 -0.75 4.76 5.27 3jupA1 ASN 98 HB2 0.11 0.00 0.09 -0.04 2.88 3.05 3jupA1 ASN 98 HB3 0.16 -0.01 0.29 -0.04 2.79 3.19 3jupA1 ASN 98 HD21 0.05 -0.04 -0.02 -0.04 7.03 6.98 3jupA1 ASN 98 HD22 0.06 0.04 0.03 -0.04 7.74 7.83 3jupA1 TRP 99 H 0.12 0.45 -0.42 -0.55 7.97 7.58 3jupA1 TRP 99 HA 0.11 0.31 1.04 -0.75 4.62 5.33 3jupA1 TRP 99 HB2 0.02 -0.10 -0.11 -0.04 3.23 2.99 3jupA1 TRP 99 HB3 0.00 -0.07 0.08 -0.04 3.23 3.21 3jupA1 TRP 99 HD1 -0.33 0.17 -0.08 -0.04 7.22 6.95 3jupA1 TRP 99 HE1 -0.92 -0.03 -0.07 -0.04 10.20 9.14 3jupA1 TRP 99 HE3 0.04 -0.06 -0.04 -0.04 7.59 7.49 3jupA1 TRP 99 HZ2 0.06 0.00 -0.06 -0.04 7.44 7.40 3jupA1 TRP 99 HZ3 0.04 -0.01 -0.03 -0.04 7.13 7.09 3jupA1 TRP 99 HH2 0.07 0.01 -0.04 -0.04 7.19 7.18 3jupA1 PHE 100 H 0.55 0.71 0.36 -0.55 8.34 9.41 3jupA1 PHE 100 HA 0.27 0.27 1.05 -0.75 4.62 5.46 3jupA1 PHE 100 HB2 0.23 -0.06 0.00 -0.04 3.15 3.28 3jupA1 PHE 100 HB3 0.18 0.04 -0.05 -0.04 3.06 3.18 3jupA1 PHE 100 HD2 0.17 -0.00 -0.31 -0.04 7.28 7.10 3jupA1 PHE 100 HE2 -0.13 0.03 -0.06 -0.04 7.38 7.18 3jupA1 PHE 100 HZ -0.11 0.12 0.11 -0.04 7.32 7.40 3jupA1 TRP 101 H 0.55 0.63 0.35 -0.55 7.97 8.96 3jupA1 TRP 101 HA 0.32 0.34 1.06 -0.75 4.62 5.59 3jupA1 TRP 101 HB2 0.14 -0.01 0.14 -0.04 3.23 3.45 3jupA1 TRP 101 HB3 0.12 0.01 0.07 -0.04 3.23 3.39 3jupA1 TRP 101 HD1 -0.11 0.02 -0.18 -0.04 7.22 6.91 3jupA1 TRP 101 HE1 -0.80 -0.03 -0.10 -0.04 10.20 9.22 3jupA1 TRP 101 HE3 0.06 0.06 -0.13 -0.04 7.59 7.54 3jupA1 TRP 101 HZ2 -0.09 -0.01 -0.06 -0.04 7.44 7.24 3jupA1 TRP 101 HZ3 -0.28 -0.01 -0.15 -0.04 7.13 6.64 3jupA1 TRP 101 HH2 -0.14 -0.00 -0.07 -0.04 7.19 6.94 3jupA1 VAL 102 H 0.48 0.60 0.43 -0.55 8.24 9.20 3jupA1 VAL 102 HA 0.35 0.31 1.18 -0.75 4.13 5.22 3jupA1 VAL 102 HB 0.31 -0.08 0.08 -0.04 2.12 2.39 3jupA1 VAL 102 HG13 0.06 0.01 -0.26 -0.04 0.97 0.74 3jupA1 VAL 102 HG23 0.15 -0.01 -0.22 -0.04 0.95 0.83 3jupA1 GLU 103 H 0.35 0.52 0.36 -0.55 8.60 9.28 3jupA1 GLU 103 HA 0.18 0.31 1.18 -0.75 4.29 5.21 3jupA1 GLU 103 HB2 0.32 -0.03 0.08 -0.04 2.09 2.42 3jupA1 GLU 103 HB3 0.40 -0.04 0.22 -0.04 1.99 2.52 3jupA1 GLU 103 HG2 0.16 0.03 -0.10 -0.04 2.34 2.39 3jupA1 GLU 103 HG3 0.12 0.06 0.13 -0.04 2.34 2.61 3jupA1 CYS 104 H 0.02 0.66 0.43 -0.55 8.50 9.06 3jupA1 CYS 104 HA 0.11 0.32 0.72 -0.75 4.58 4.97 3jupA1 CYS 104 HB2 0.16 0.24 0.11 -0.04 2.97 3.44 3jupA1 CYS 104 HB3 0.08 -0.09 -0.29 -0.04 2.97 2.63 3jupA1 ARG 105 H 0.17 0.62 0.29 -0.55 8.46 8.98 3jupA1 ARG 105 HA 0.32 0.16 1.01 -0.75 4.34 5.07 3jupA1 ARG 105 HB2 0.10 -0.09 -0.02 -0.04 1.90 1.85 3jupA1 ARG 105 HB3 0.12 0.06 0.18 -0.04 1.80 2.11 3jupA1 ARG 105 HG2 0.13 -0.02 -0.09 -0.04 1.67 1.65 3jupA1 ARG 105 HG3 0.10 -0.01 -0.02 -0.04 1.67 1.70 3jupA1 ARG 105 HD2 0.15 0.03 0.03 -0.04 3.22 3.39 3jupA1 ARG 105 HD3 0.18 0.02 0.25 -0.04 3.22 3.62 3jupA1 GLY 106 H 0.30 0.48 0.36 -0.55 8.43 9.02 3jupA1 GLY 106 HA2 -0.35 0.29 0.88 -0.51 4.01 4.31 3jupA1 GLY 106 HA3 -0.02 -0.01 0.32 -0.51 4.01 3.79 3jupA1 GLU 107 H -1.32 0.58 0.39 -0.55 8.60 7.71 3jupA1 GLU 107 HA -0.64 0.21 0.53 -0.75 4.29 3.64 3jupA1 GLU 107 HB2 -0.17 0.04 0.14 -0.04 2.09 2.05 3jupA1 GLU 107 HB3 -0.20 -0.02 0.21 -0.04 1.99 1.94 3jupA1 GLU 107 HG2 -0.28 -0.08 -0.12 -0.04 2.34 1.83 3jupA1 GLU 107 HG3 -0.27 0.02 -0.19 -0.04 2.34 1.86 3jupA1 GLY 108 H 0.03 0.67 0.35 -0.55 8.43 8.93 3jupA1 GLY 108 HA2 -0.04 0.03 0.33 -0.51 4.01 3.82 3jupA1 GLY 108 HA3 0.13 0.05 0.37 -0.51 4.01 4.05 3jupA1 ALA 109 H 0.10 0.06 0.13 -0.55 8.40 8.14 3jupA1 ALA 109 HA 0.09 0.25 0.83 -0.75 4.34 4.76 3jupA1 ALA 109 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 3jupA1 ILE 110 H 0.02 0.52 0.26 -0.55 8.25 8.50 3jupA1 ILE 110 HA -0.36 0.38 0.99 -0.75 4.18 4.44 3jupA1 ILE 110 HB 0.07 -0.04 -0.05 -0.04 1.89 1.82 3jupA1 ILE 110 HG12 -0.90 -0.01 -0.22 -0.04 1.49 0.31 3jupA1 ILE 110 HG13 -1.11 0.05 -0.02 -0.04 1.21 0.09 3jupA1 ILE 110 HG23 -0.11 -0.02 -0.12 -0.04 0.93 0.63 3jupA1 ILE 110 HD13 -0.90 -0.02 -0.11 -0.04 0.88 -0.18 3jupA1 VAL 111 H -0.39 0.65 0.14 -0.55 8.24 8.09 3jupA1 VAL 111 HA -0.05 0.10 0.83 -0.75 4.13 4.26 3jupA1 VAL 111 HB -0.13 0.13 0.19 -0.04 2.12 2.27 3jupA1 VAL 111 HG13 -0.03 -0.03 -0.02 -0.04 0.97 0.85 3jupA1 VAL 111 HG23 -0.07 0.01 -0.21 -0.04 0.95 0.64 3jupA1 PHE 112 H 0.11 0.26 -0.02 -0.55 8.34 8.13 3jupA1 PHE 112 HA -0.08 0.16 0.84 -0.75 4.62 4.79 3jupA1 PHE 112 HB2 0.12 0.02 0.01 -0.04 3.15 3.26 3jupA1 PHE 112 HB3 0.26 0.12 -0.07 -0.04 3.06 3.32 3jupA1 PHE 112 HD2 -0.18 0.07 -0.23 -0.04 7.28 6.89 3jupA1 PHE 112 HE2 -0.34 -0.03 -0.09 -0.04 7.38 6.88 3jupA1 PHE 112 HZ 0.33 -0.06 -0.07 -0.04 7.32 7.48 3jupA1 PRO 113 HA 0.04 0.01 0.66 -0.51 4.44 4.64 3jupA1 PRO 113 HB2 0.03 0.01 0.05 -0.04 2.28 2.33 3jupA1 PRO 113 HB3 0.01 0.01 0.08 -0.04 2.02 2.08 3jupA1 PRO 113 HG2 0.04 0.01 0.08 -0.04 2.03 2.11 3jupA1 PRO 113 HG3 0.02 0.06 0.07 -0.04 2.03 2.13 3jupA1 PRO 113 HD2 0.01 0.06 0.19 -0.04 3.68 3.90 3jupA1 PRO 113 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 3jupA1 GLY 114 H -0.01 0.13 0.17 -0.55 8.43 8.18 3jupA1 GLY 114 HA2 -0.11 -0.04 0.31 -0.51 4.01 3.67 3jupA1 GLY 114 HA3 -0.22 0.06 0.30 -0.51 4.01 3.64 3jupA1 TYR 115 H 0.12 0.39 -0.33 -0.55 8.29 7.92 3jupA1 TYR 115 HA 0.03 0.19 0.73 -0.75 4.56 4.75 3jupA1 TYR 115 HB2 0.06 -0.10 -0.02 -0.04 3.06 2.96 3jupA1 TYR 115 HB3 0.02 0.21 0.13 -0.04 2.98 3.30 3jupA1 TYR 115 HD2 0.15 0.08 -0.06 -0.04 7.15 7.27 3jupA1 TYR 115 HE2 0.11 -0.06 -0.05 -0.04 6.85 6.81 3jupA1 PRO 116 HA 0.04 -0.06 0.67 -0.51 4.44 4.58 3jupA1 PRO 116 HB2 0.04 0.16 -0.05 -0.04 2.28 2.38 3jupA1 PRO 116 HB3 0.04 -0.06 0.12 -0.04 2.02 2.08 3jupA1 PRO 116 HG2 0.07 0.07 0.01 -0.04 2.03 2.14 3jupA1 PRO 116 HG3 0.05 -0.03 0.08 -0.04 2.03 2.09 3jupA1 PRO 116 HD2 0.20 0.34 0.21 -0.04 3.68 4.39 3jupA1 PRO 116 HD3 0.12 0.09 0.19 -0.04 3.65 4.00 3jupA1 ARG 117 H 0.02 -0.01 0.24 -0.55 8.46 8.16 3jupA1 ARG 117 HA -0.01 0.18 0.65 -0.75 4.34 4.41 3jupA1 ARG 117 HB2 0.00 -0.03 0.21 -0.04 1.90 2.04 3jupA1 ARG 117 HB3 0.01 -0.08 0.19 -0.04 1.80 1.88 3jupA1 ARG 117 HG2 0.00 0.04 -0.12 -0.04 1.67 1.55 3jupA1 ARG 117 HG3 -0.01 0.03 0.06 -0.04 1.67 1.71 3jupA1 ARG 117 HD2 0.00 -0.04 0.01 -0.04 3.22 3.15 3jupA1 ARG 117 HD3 -0.00 -0.03 -0.00 -0.04 3.22 3.15 3jupA1 GLY 118 H -0.03 0.54 0.46 -0.55 8.43 8.85 3jupA1 GLY 118 HA2 0.02 0.12 0.87 -0.51 4.01 4.50 3jupA1 GLY 118 HA3 0.01 0.36 0.45 -0.51 4.01 4.31 3jupA1 GLN 119 H 0.06 0.27 0.20 -0.55 8.47 8.45 3jupA1 GLN 119 HA 0.11 0.15 0.85 -0.75 4.36 4.71 3jupA1 GLN 119 HB2 0.04 0.00 0.01 -0.04 2.15 2.16 3jupA1 GLN 119 HB3 0.06 -0.00 0.17 -0.04 2.02 2.20 3jupA1 GLN 119 HG2 0.03 -0.03 -0.07 -0.04 2.40 2.29 3jupA1 GLN 119 HG3 0.06 0.04 -0.26 -0.04 2.39 2.18 3jupA1 GLN 119 HE21 -0.02 -0.04 -0.12 -0.04 6.97 6.75 3jupA1 GLN 119 HE22 -0.03 -0.00 -0.11 -0.04 7.69 7.51 3jupA1 TYR 120 H 0.32 0.62 0.22 -0.55 8.29 8.90 3jupA1 TYR 120 HA 0.12 0.13 0.77 -0.75 4.56 4.82 3jupA1 TYR 120 HB2 0.13 0.01 -0.02 -0.04 3.06 3.14 3jupA1 TYR 120 HB3 0.42 0.08 0.04 -0.04 2.98 3.48 3jupA1 TYR 120 HD2 0.16 0.08 -0.10 -0.04 7.15 7.24 3jupA1 TYR 120 HE2 -0.06 -0.05 -0.24 -0.04 6.85 6.45 3jupA1 ARG 121 H 0.15 0.32 0.23 -0.55 8.46 8.61 3jupA1 ARG 121 HA -0.10 0.31 0.78 -0.75 4.34 4.58 3jupA1 ARG 121 HB2 -0.04 0.04 0.18 -0.04 1.90 2.05 3jupA1 ARG 121 HB3 0.00 -0.01 -0.11 -0.04 1.80 1.64 3jupA1 ARG 121 HG2 0.04 0.01 0.04 -0.04 1.67 1.72 3jupA1 ARG 121 HG3 0.02 -0.03 -0.24 -0.04 1.67 1.38 3jupA1 ARG 121 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 3jupA1 ARG 121 HD3 0.01 -0.02 -0.04 -0.04 3.22 3.13 3jupA1 ASN 122 H 0.07 0.55 0.34 -0.55 8.53 8.95 3jupA1 ASN 122 HA -0.06 0.10 0.61 -0.75 4.76 4.65 3jupA1 ASN 122 HB2 -0.36 0.01 -0.37 -0.04 2.88 2.11 3jupA1 ASN 122 HB3 -1.16 0.03 -0.10 -0.04 2.79 1.53 3jupA1 ASN 122 HD21 0.02 0.21 0.10 -0.04 7.03 7.32 3jupA1 ASN 122 HD22 0.25 0.02 -0.09 -0.04 7.74 7.88 3jupA1 HIS 123 H -0.07 0.12 0.26 -0.55 8.41 8.17 3jupA1 HIS 123 HA 0.10 0.00 1.00 -0.75 4.63 4.97 3jupA1 HIS 123 HB2 0.01 0.00 0.14 -0.04 3.26 3.37 3jupA1 HIS 123 HB3 -0.04 0.00 0.19 -0.04 3.20 3.31 3jupA1 HIS 123 HD2 0.08 -0.02 0.02 -0.04 6.97 7.01 3jupA1 HIS 123 HE1 0.06 -0.03 -0.09 -0.04 7.75 7.65 3jupA1 PHE 124 H -0.15 0.82 0.38 -0.55 8.34 8.84 3jupA1 PHE 124 HA 0.09 0.31 1.23 -0.75 4.62 5.50 3jupA1 PHE 124 HB2 0.14 -0.01 -0.14 -0.04 3.15 3.09 3jupA1 PHE 124 HB3 -0.17 0.03 -0.16 -0.04 3.06 2.72 3jupA1 PHE 124 HD2 0.26 0.01 -0.33 -0.04 7.28 7.18 3jupA1 PHE 124 HE2 0.30 0.02 -0.14 -0.04 7.38 7.51 3jupA1 PHE 124 HZ 0.13 0.03 -0.23 -0.04 7.32 7.21 3jupA1 LEU 125 H 0.21 0.69 0.43 -0.55 8.37 9.15 3jupA1 LEU 125 HA 0.23 0.39 1.09 -0.75 4.35 5.30 3jupA1 LEU 125 HB2 0.28 -0.07 0.20 -0.04 1.64 2.01 3jupA1 LEU 125 HB3 0.33 0.02 0.09 -0.04 1.64 2.04 3jupA1 LEU 125 HG 0.22 -0.06 -0.15 -0.04 1.64 1.61 3jupA1 LEU 125 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 3jupA1 LEU 125 HD23 0.19 0.04 0.04 -0.04 0.89 1.12 3jupA1 HIS 126 H 0.35 0.61 0.39 -0.55 8.41 9.21 3jupA1 HIS 126 HA 0.00 0.35 1.24 -0.75 4.63 5.47 3jupA1 HIS 126 HB2 0.02 -0.07 0.11 -0.04 3.26 3.28 3jupA1 HIS 126 HB3 -0.71 0.04 -0.04 -0.04 3.20 2.45 3jupA1 HIS 126 HD2 -0.21 0.02 -0.24 -0.04 6.97 6.49 3jupA1 HIS 126 HE1 -0.15 -0.01 -0.13 -0.04 7.75 7.42 3jupA1 SER 127 H -0.26 0.62 0.38 -0.55 8.46 8.66 3jupA1 SER 127 HA -0.88 0.25 1.09 -0.75 4.49 4.20 3jupA1 SER 127 HB2 -1.12 -0.01 0.03 -0.04 3.95 2.81 3jupA1 SER 127 HB3 -0.44 -0.07 0.16 -0.04 3.93 3.54 3jupA1 PHE 128 H -0.11 0.79 0.33 -0.55 8.34 8.80 3jupA1 PHE 128 HA -0.44 0.29 1.20 -0.75 4.62 4.92 3jupA1 PHE 128 HB2 -0.01 -0.05 0.07 -0.04 3.15 3.11 3jupA1 PHE 128 HB3 -0.48 0.01 -0.10 -0.04 3.06 2.44 3jupA1 PHE 128 HD2 -0.40 0.02 -0.20 -0.04 7.28 6.67 3jupA1 PHE 128 HE2 -1.01 -0.00 -0.13 -0.04 7.38 6.20 3jupA1 PHE 128 HZ -1.08 0.03 -0.13 -0.04 7.32 6.11 3jupA1 ARG 129 H -0.46 0.68 0.39 -0.55 8.46 8.51 3jupA1 ARG 129 HA -0.27 0.40 1.22 -0.75 4.34 4.94 3jupA1 ARG 129 HB2 -0.51 -0.08 0.14 -0.04 1.90 1.40 3jupA1 ARG 129 HB3 -0.49 0.04 0.12 -0.04 1.80 1.42 3jupA1 ARG 129 HG2 -2.22 0.02 0.00 -0.04 1.67 -0.57 3jupA1 ARG 129 HG3 -1.22 -0.03 -0.17 -0.04 1.67 0.21 3jupA1 ARG 129 HD2 -1.50 -0.01 -0.06 -0.04 3.22 1.61 3jupA1 ARG 129 HD3 -0.71 -0.01 -0.04 -0.04 3.22 2.42 3jupA1 PHE 130 H 0.10 0.59 0.38 -0.55 8.34 8.85 3jupA1 PHE 130 HA -0.08 0.14 0.92 -0.75 4.62 4.85 3jupA1 PHE 130 HB2 0.05 -0.02 0.08 -0.04 3.15 3.22 3jupA1 PHE 130 HB3 0.01 -0.13 -0.09 -0.04 3.06 2.81 3jupA1 PHE 130 HD2 0.06 0.03 -0.41 -0.04 7.28 6.92 3jupA1 PHE 130 HE2 -0.22 0.04 -0.23 -0.04 7.38 6.93 3jupA1 PHE 130 HZ -0.46 -0.02 -0.15 -0.04 7.32 6.66 3jupA1 GLU 131 H 0.12 0.70 0.16 -0.55 8.60 9.04 3jupA1 GLU 131 HA 0.06 0.05 0.64 -0.75 4.29 4.28 3jupA1 GLU 131 HB2 -0.01 0.10 -0.04 -0.04 2.09 2.11 3jupA1 GLU 131 HB3 0.00 -0.02 0.03 -0.04 1.99 1.96 3jupA1 GLU 131 HG2 0.02 0.01 -0.16 -0.04 2.34 2.16 3jupA1 GLU 131 HG3 0.01 -0.00 0.03 -0.04 2.34 2.34 3jupA1 ASN 132 H 0.05 0.16 0.11 -0.55 8.53 8.30 3jupA1 ASN 132 HA 0.00 0.05 0.36 -0.75 4.76 4.42 3jupA1 ASN 132 HB2 0.03 0.12 -0.45 -0.04 2.88 2.54 3jupA1 ASN 132 HB3 0.01 0.06 0.18 -0.04 2.79 3.00 3jupA1 ASN 132 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 3jupA1 ASN 132 HD22 0.01 0.01 -0.10 -0.04 7.74 7.62 3jupA1 GLY 133 H 0.10 -0.01 -0.24 -0.55 8.43 7.73 3jupA1 GLY 133 HA2 0.18 -0.01 0.21 -0.51 4.01 3.87 3jupA1 GLY 133 HA3 -0.01 0.06 0.12 -0.51 4.01 3.68 3jupA1 LEU 134 H 0.16 0.42 -0.37 -0.55 8.37 8.03 3jupA1 LEU 134 HA 0.13 0.31 0.82 -0.75 4.35 4.85 3jupA1 LEU 134 HB2 0.05 -0.04 -0.08 -0.04 1.64 1.53 3jupA1 LEU 134 HB3 0.03 -0.05 -0.36 -0.04 1.64 1.22 3jupA1 LEU 134 HG 0.08 0.02 -0.30 -0.04 1.64 1.40 3jupA1 LEU 134 HD13 0.05 0.00 -0.09 -0.04 0.93 0.85 3jupA1 LEU 134 HD23 0.07 0.04 -0.08 -0.04 0.89 0.88 3jupA1 ILE 135 H -0.27 0.81 0.36 -0.55 8.25 8.60 3jupA1 ILE 135 HA -0.93 0.08 0.50 -0.75 4.18 3.07 3jupA1 ILE 135 HB -1.50 -0.02 0.01 -0.04 1.89 0.34 3jupA1 ILE 135 HG12 -0.97 -0.03 -0.14 -0.04 1.49 0.30 3jupA1 ILE 135 HG13 -0.49 0.09 -0.05 -0.04 1.21 0.72 3jupA1 ILE 135 HG23 -0.63 -0.02 -0.23 -0.04 0.93 0.01 3jupA1 ILE 135 HD13 -0.46 -0.00 -0.14 -0.04 0.88 0.24 3jupA1 LYS 136 H -0.34 0.45 0.52 -0.55 8.42 8.49 3jupA1 LYS 136 HA -0.04 -0.00 0.81 -0.75 4.32 4.34 3jupA1 LYS 136 HB2 -0.08 -0.05 -0.11 -0.04 1.87 1.58 3jupA1 LYS 136 HB3 -0.18 0.07 -0.18 -0.04 1.79 1.46 3jupA1 LYS 136 HG2 -0.11 0.02 -0.20 -0.04 1.46 1.13 3jupA1 LYS 136 HG3 -0.04 -0.04 -0.01 -0.04 1.46 1.32 3jupA1 GLU 137 H -0.32 0.47 0.18 -0.55 8.60 8.38 3jupA1 GLU 137 HA -0.08 0.28 0.70 -0.75 4.29 4.44 3jupA1 GLU 137 HB2 -0.18 0.05 -0.10 -0.04 2.09 1.82 3jupA1 GLU 137 HB3 -0.36 -0.10 0.07 -0.04 1.99 1.57 3jupA1 GLU 137 HG2 -0.45 0.06 -0.35 -0.04 2.34 1.55 3jupA1 GLU 137 HG3 -0.19 0.02 -0.04 -0.04 2.34 2.09 3jupA1 GLN 138 H -0.02 0.76 0.37 -0.55 8.47 9.02 3jupA1 GLN 138 HA -0.64 0.39 1.03 -0.75 4.36 4.39 3jupA1 GLN 138 HB2 -0.32 -0.02 0.09 -0.04 2.15 1.87 3jupA1 GLN 138 HB3 0.09 -0.07 0.23 -0.04 2.02 2.23 3jupA1 GLN 138 HG2 -0.92 0.07 0.02 -0.04 2.40 1.52 3jupA1 GLN 138 HG3 -0.69 0.00 -0.05 -0.04 2.39 1.61 3jupA1 GLN 138 HE21 0.15 -0.02 -0.13 -0.04 6.97 6.93 3jupA1 GLN 138 HE22 0.16 0.04 -0.25 -0.04 7.69 7.60 3jupA1 ARG 139 H -0.58 0.54 0.31 -0.55 8.46 8.17 3jupA1 ARG 139 HA -0.50 0.22 0.76 -0.75 4.34 4.07 3jupA1 ARG 139 HB2 -0.59 -0.07 0.06 -0.04 1.90 1.26 3jupA1 ARG 139 HB3 -1.38 -0.00 -0.05 -0.04 1.80 0.33 3jupA1 ARG 139 HG2 -3.07 0.06 -0.18 -0.04 1.67 -1.56 3jupA1 ARG 139 HG3 -0.99 -0.05 -0.61 -0.04 1.67 -0.02 3jupA1 ARG 139 HD2 -1.90 0.01 -0.10 -0.04 3.22 1.18 3jupA1 ARG 139 HD3 -0.92 0.00 -0.14 -0.04 3.22 2.13 3jupA1 GLU 140 H -0.07 0.54 0.36 -0.55 8.60 8.88 3jupA1 GLU 140 HA -0.23 0.26 1.04 -0.75 4.29 4.62 3jupA1 GLU 140 HB2 0.09 0.02 0.03 -0.04 2.09 2.19 3jupA1 GLU 140 HB3 0.09 -0.08 0.17 -0.04 1.99 2.14 3jupA1 GLU 140 HG2 0.23 -0.06 -0.40 -0.04 2.34 2.06 3jupA1 GLU 140 HG3 -0.03 0.05 -0.09 -0.04 2.34 2.24 3jupA1 PHE 141 H 0.21 0.82 0.40 -0.55 8.34 9.21 3jupA1 PHE 141 HA 0.16 0.06 0.90 -0.75 4.62 4.98 3jupA1 PHE 141 HB2 0.14 -0.03 0.23 -0.04 3.15 3.45 3jupA1 PHE 141 HB3 0.13 0.04 0.05 -0.04 3.06 3.24 3jupA1 PHE 141 HD2 0.16 0.11 -0.11 -0.04 7.28 7.40 3jupA1 PHE 141 HE2 0.12 0.02 -0.10 -0.04 7.38 7.37 3jupA1 PHE 141 HZ -0.06 0.01 -0.09 -0.04 7.32 7.13 3jupA1 MET 142 H 0.17 0.21 0.17 -0.55 8.47 8.47 3jupA1 MET 142 HA 0.03 0.28 0.79 -0.75 4.52 4.87 3jupA1 MET 142 HB2 -0.20 -0.12 0.14 -0.04 2.15 1.93 3jupA1 MET 142 HB3 -0.24 0.08 -0.02 -0.04 2.03 1.81 3jupA1 MET 142 HG2 0.30 0.03 -0.17 -0.04 2.63 2.75 3jupA1 MET 142 HG3 0.19 -0.09 -0.18 -0.04 2.56 2.44 3jupA1 MET 142 HE3 0.09 0.02 -0.05 -0.04 2.10 2.12 3jupA1 ASN 143 H -0.06 0.19 0.17 -0.55 8.53 8.30 3jupA1 ASN 143 HA 0.00 0.22 0.73 -0.75 4.76 4.96 3jupA1 ASN 143 HB2 -0.00 0.08 0.12 -0.04 2.88 3.04 3jupA1 ASN 143 HB3 -0.02 -0.04 0.29 -0.04 2.79 2.98 3jupA1 ASN 143 HD21 0.01 0.05 0.03 -0.04 7.03 7.08 3jupA1 ASN 143 HD22 -0.00 0.04 0.06 -0.04 7.74 7.79 3jupA1 PRO 144 HA -0.19 0.07 0.44 -0.51 4.44 4.25 3jupA1 PRO 144 HB2 -0.38 0.06 -0.07 -0.04 2.28 1.85 3jupA1 PRO 144 HB3 -0.26 -0.01 0.01 -0.04 2.02 1.73 3jupA1 PRO 144 HG2 -0.03 0.09 -0.19 -0.04 2.03 1.86 3jupA1 PRO 144 HG3 -0.02 0.22 -0.23 -0.04 2.03 1.96 3jupA1 PRO 144 HD2 -0.02 0.09 0.19 -0.04 3.68 3.90 3jupA1 PRO 144 HD3 0.02 0.44 0.16 -0.04 3.65 4.22 3jupA1 CYS 145 H -0.17 0.12 -0.32 -0.55 8.50 7.58 3jupA1 CYS 145 HA -0.25 0.10 0.40 -0.75 4.58 4.07 3jupA1 CYS 145 HB2 -0.00 -0.02 0.05 -0.04 2.97 2.96 3jupA1 CYS 145 HB3 0.07 0.07 0.04 -0.04 2.97 3.11 3jupA1 GLU 146 H -0.04 0.33 -0.16 -0.55 8.60 8.19 3jupA1 GLU 146 HA 0.07 0.08 0.48 -0.75 4.29 4.17 3jupA1 GLU 146 HB2 0.12 0.02 0.21 -0.04 2.09 2.41 3jupA1 GLU 146 HB3 0.15 0.23 0.23 -0.04 1.99 2.55 3jupA1 GLU 146 HG2 0.02 -0.08 0.13 -0.04 2.34 2.37 3jupA1 GLU 146 HG3 0.03 -0.02 0.14 -0.04 2.34 2.46 3jupA1 GLN 147 H -0.06 0.20 -0.21 -0.55 8.47 7.85 3jupA1 GLN 147 HA -0.25 0.09 0.58 -0.75 4.36 4.02 3jupA1 GLN 147 HB2 -0.38 -0.05 0.04 -0.04 2.15 1.72 3jupA1 GLN 147 HB3 -0.26 0.10 0.12 -0.04 2.02 1.94 3jupA1 GLN 147 HG2 -0.28 0.03 -0.20 -0.04 2.40 1.91 3jupA1 GLN 147 HG3 -0.79 0.00 -0.02 -0.04 2.39 1.54 3jupA1 GLN 147 HE21 0.15 -0.02 -0.07 -0.04 6.97 6.99 3jupA1 GLN 147 HE22 -0.40 0.02 -0.08 -0.04 7.69 7.19 3jupA1 PHE 148 H -0.33 0.47 -0.02 -0.55 8.34 7.92 3jupA1 PHE 148 HA -0.11 0.01 0.45 -0.75 4.62 4.22 3jupA1 PHE 148 HB2 0.00 0.13 0.10 -0.04 3.15 3.34 3jupA1 PHE 148 HB3 -0.01 0.12 -0.14 -0.04 3.06 2.99 3jupA1 PHE 148 HD2 -0.02 -0.01 -0.01 -0.04 7.28 7.20 3jupA1 PHE 148 HE2 0.02 -0.04 -0.04 -0.04 7.38 7.27 3jupA1 PHE 148 HZ 0.02 -0.04 -0.04 -0.04 7.32 7.23 3jupA1 ARG 149 H 0.13 0.43 -0.17 -0.55 8.46 8.29 3jupA1 ARG 149 HA 0.08 0.07 0.45 -0.75 4.34 4.19 3jupA1 ARG 149 HB2 0.09 0.07 0.20 -0.04 1.90 2.22 3jupA1 ARG 149 HB3 0.07 -0.01 -0.03 -0.04 1.80 1.80 3jupA1 ARG 149 HG2 0.07 -0.02 0.06 -0.04 1.67 1.73 3jupA1 ARG 149 HG3 0.10 0.04 0.07 -0.04 1.67 1.84 3jupA1 ARG 149 HD2 0.07 -0.04 0.01 -0.04 3.22 3.21 3jupA1 ARG 149 HD3 0.06 -0.02 0.02 -0.04 3.22 3.24 3jupA1 SER 150 H 0.05 0.36 -0.23 -0.55 8.46 8.09 3jupA1 SER 150 HA 0.06 0.05 0.42 -0.75 4.49 4.26 3jupA1 SER 150 HB2 0.11 -0.10 -0.20 -0.04 3.95 3.72 3jupA1 SER 150 HB3 0.21 0.02 0.21 -0.04 3.93 4.33 3jupA1 LEU 151 H -0.05 0.33 -0.52 -0.55 8.37 7.58 3jupA1 LEU 151 HA -0.08 0.22 0.67 -0.75 4.35 4.40 3jupA1 LEU 151 HB2 -0.23 0.02 0.11 -0.04 1.64 1.50 3jupA1 LEU 151 HB3 -0.54 -0.04 0.11 -0.04 1.64 1.13 3jupA1 LEU 151 HG -0.38 0.03 -0.12 -0.04 1.64 1.12 3jupA1 LEU 151 HD13 -0.49 -0.04 -0.09 -0.04 0.93 0.28 3jupA1 LEU 151 HD23 -0.50 0.02 -0.09 -0.04 0.89 0.28 3jupA1 GLY 152 H 0.02 0.43 -0.23 -0.55 8.43 8.11 3jupA1 GLY 152 HA2 0.04 -0.01 0.30 -0.51 4.01 3.84 3jupA1 GLY 152 HA3 0.06 0.08 0.56 -0.51 4.01 4.20 3jupA1 ILE 153 H 0.04 0.50 -0.06 -0.55 8.25 8.18 3jupA1 ILE 153 HA 0.03 0.06 0.39 -0.75 4.18 3.91 3jupA1 ILE 153 HB 0.02 -0.06 0.07 -0.04 1.89 1.88 3jupA1 ILE 153 HG12 0.11 0.01 -0.05 -0.04 1.49 1.52 3jupA1 ILE 153 HG13 -0.05 0.08 -0.16 -0.04 1.21 1.03 3jupA1 ILE 153 HG23 -0.27 0.02 -0.12 -0.04 0.93 0.52 3jupA1 ILE 153 HD13 -0.17 -0.02 -0.02 -0.04 0.88 0.63 3jupA1 GLU 154 H -0.01 0.09 0.15 -0.55 8.60 8.27 3jupA1 GLU 154 HA 0.02 0.05 0.32 -0.75 4.29 3.92 3jupA1 GLU 154 HB2 -0.00 0.02 0.11 -0.04 2.09 2.18 3jupA1 GLU 154 HB3 -0.03 -0.04 -0.00 -0.04 1.99 1.88 3jupA1 GLU 154 HG2 0.00 -0.04 -0.12 -0.04 2.34 2.14 3jupA1 GLU 154 HG3 0.01 0.04 -0.10 -0.04 2.34 2.25 3jupA1 VAL 155 H 0.04 0.15 0.14 -0.55 8.24 8.02 3jupA1 VAL 155 HA 0.05 0.16 0.86 -0.75 4.13 4.45 3jupA1 VAL 155 HB 0.09 -0.04 0.13 -0.04 2.12 2.26 3jupA1 VAL 155 HG13 0.17 0.04 0.02 -0.04 0.97 1.15 3jupA1 VAL 155 HG23 0.26 0.04 -0.04 -0.04 0.95 1.17 3jupA1 PRO 156 HA 0.02 0.08 0.53 -0.51 4.44 4.57 3jupA1 PRO 156 HB2 0.02 0.01 -0.02 -0.04 2.28 2.26 3jupA1 PRO 156 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 3jupA1 PRO 156 HG2 0.05 -0.01 0.03 -0.04 2.03 2.06 3jupA1 PRO 156 HG3 0.02 0.05 0.04 -0.04 2.03 2.10 3jupA1 PRO 156 HD2 0.06 0.07 0.24 -0.04 3.68 4.00 3jupA1 PRO 156 HD3 -0.02 0.20 0.09 -0.04 3.65 3.87 3jupA1 GLU 157 H 0.02 0.17 0.12 -0.55 8.60 8.36 3jupA1 GLU 157 HA 0.03 0.16 0.87 -0.75 4.29 4.60 3jupA1 GLU 157 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 3jupA1 GLU 157 HB3 0.02 0.04 -0.10 -0.04 1.99 1.91 3jupA1 GLU 157 HG2 0.03 0.02 -0.03 -0.04 2.34 2.31 3jupA1 GLU 157 HG3 0.03 0.11 -0.16 -0.04 2.34 2.28 3jupA1 VAL 158 H 0.03 0.17 0.04 -0.55 8.24 7.93 3jupA1 VAL 158 HA 0.02 0.04 0.46 -0.75 4.13 3.89 3jupA1 VAL 158 HB 0.02 -0.01 0.09 -0.04 2.12 2.17 3jupA1 VAL 158 HG13 0.01 -0.00 -0.19 -0.04 0.97 0.75 3jupA1 VAL 158 HG23 0.03 0.01 -0.03 -0.04 0.95 0.92 3jupA1 ARG 159 H 0.01 0.15 0.20 -0.55 8.46 8.28 3jupA1 ARG 159 HA 0.01 0.13 0.79 -0.75 4.34 4.52 3jupA1 ARG 159 HB2 0.01 -0.03 0.16 -0.04 1.90 1.99 3jupA1 ARG 159 HB3 0.01 -0.02 0.02 -0.04 1.80 1.77 3jupA1 ARG 159 HG2 0.01 0.03 -0.02 -0.04 1.67 1.65 3jupA1 ARG 159 HG3 0.01 0.09 0.09 -0.04 1.67 1.82 3jupA1 ARG 159 HD2 0.01 -0.03 0.04 -0.04 3.22 3.19 3jupA1 ARG 159 HD3 0.01 -0.00 0.02 -0.04 3.22 3.20 3jupA1 ARG 160 H 0.01 0.23 0.01 -0.55 8.46 8.15 3jupA1 ARG 160 HA 0.01 0.19 0.84 -0.75 4.34 4.62 3jupA1 ARG 160 HB2 0.00 0.01 0.16 -0.04 1.90 2.03 3jupA1 ARG 160 HB3 0.00 0.03 0.09 -0.04 1.80 1.88 3jupA1 ARG 160 HG2 0.01 0.05 -0.11 -0.04 1.67 1.57 3jupA1 ARG 160 HG3 0.01 0.00 -0.26 -0.04 1.67 1.38 3jupA1 ARG 160 HD2 0.00 0.01 -0.01 -0.04 3.22 3.18 3jupA1 ARG 160 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 3jupA1 ASP 161 H 0.00 0.22 -0.14 -0.55 8.40 7.94 3jupA1 ASP 161 HA 0.00 0.03 0.41 -0.75 4.63 4.32 3jupA1 ASP 161 HB2 0.00 0.03 0.09 -0.04 2.71 2.79 3jupA1 ASP 161 HB3 0.00 0.03 0.01 -0.04 2.70 2.70 3jupA1 GLY 162 H 0.00 0.11 0.14 -0.55 8.43 8.13 3jupA1 GLY 162 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 3jupA1 GLY 162 HA3 0.00 0.09 0.43 -0.51 4.01 4.01 3jupA1 LEU 163 H 0.00 0.31 -0.42 -0.55 8.37 7.72 3jupA1 LEU 163 HA -0.00 0.04 0.35 -0.75 4.35 3.99 3jupA1 LEU 163 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 3jupA1 LEU 163 HB3 0.00 -0.02 0.13 -0.04 1.64 1.72 3jupA1 LEU 163 HG -0.00 0.24 -0.17 -0.04 1.64 1.67 3jupA1 LEU 163 HD13 -0.00 -0.02 0.03 -0.04 0.93 0.90 3jupA1 LEU 163 HD23 -0.00 -0.04 -0.00 -0.04 0.89 0.81 3jupA1 PRO 164 HA -0.00 0.03 0.54 -0.51 4.44 4.50 3jupA1 PRO 164 HB2 -0.00 0.01 0.02 -0.04 2.28 2.26 3jupA1 PRO 164 HB3 -0.00 -0.04 0.11 -0.04 2.02 2.05 3jupA1 PRO 164 HG2 -0.00 -0.00 0.09 -0.04 2.03 2.07 3jupA1 PRO 164 HG3 -0.00 0.08 0.10 -0.04 2.03 2.16 3jupA1 PRO 164 HD2 -0.00 0.03 0.21 -0.04 3.68 3.88 3jupA1 PRO 164 HD3 -0.00 0.25 0.29 -0.04 3.65 4.15 3jupA1 SER 165 H -0.00 0.08 0.07 -0.55 8.46 8.07 3jupA1 SER 165 HA -0.00 0.24 0.53 -0.75 4.49 4.51 3jupA1 SER 165 HB2 -0.00 0.00 0.07 -0.04 3.95 3.98 3jupA1 SER 165 HB3 -0.00 0.07 0.03 -0.04 3.93 3.98