============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 12 0.900 68.000 113.587 104.533 -99.200 -91.000 PHE 14 1.000 68.225 102.321 107.015 -99.200 -91.000 TYR 27 0.840 69.490 103.480 83.875 -99.200 -91.000 TYR 30 0.840 64.836 101.114 80.041 -99.200 -91.000 PHE 34 1.000 69.011 98.216 73.816 -99.200 -91.000 PHE 35 1.000 73.729 97.152 76.454 -99.200 -91.000 TYR 43 0.840 74.875 105.773 64.790 -99.200 -91.000 TRP 46 1.040 74.524 102.850 71.421 -99.200 -91.000 TRP6 46 1.020 73.713 101.820 73.391 -99.200 -91.000 PHE 49 1.000 67.753 101.461 75.336 -99.200 -91.000 PHE 50 1.000 71.211 105.394 75.340 -99.200 -91.000 PHE 54 1.000 60.448 104.277 80.242 -99.200 -91.000 PHE 58 1.000 64.563 103.832 84.634 -99.200 -91.000 PHE 64 1.000 69.020 114.352 91.561 -99.200 -91.000 HIS 69 0.900 73.365 103.948 96.558 -99.200 -91.000 TRP 71 1.040 77.657 113.741 99.078 -99.200 -91.000 TRP6 71 1.020 76.873 115.764 98.131 -99.200 -91.000 TRP 75 1.040 80.667 111.740 104.735 -99.200 -91.000 TRP6 75 1.020 79.529 110.832 106.594 -99.200 -91.000 TYR 81 0.840 88.336 101.904 105.214 -99.200 -91.000 TYR 102 0.840 80.923 110.060 87.404 -99.200 -91.000 TYR 105 0.840 80.030 113.025 78.906 -99.200 -91.000 PHE 107 1.000 70.306 117.166 82.942 -99.200 -91.000 TRP 111 1.040 72.242 118.872 75.030 -99.200 -91.000 TRP6 111 1.020 72.600 119.816 77.176 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nenD1 SER 3 HA -0.03 -0.03 0.27 -0.75 4.49 3.95 1nenD1 SER 3 HB2 -0.03 -0.09 0.08 -0.04 3.95 3.88 1nenD1 SER 3 HB3 -0.05 0.10 -0.01 -0.04 3.93 3.93 1nenD1 ASN 4 H -0.04 0.04 0.06 -0.55 8.53 8.04 1nenD1 ASN 4 HA 0.03 0.03 0.49 -0.75 4.76 4.56 1nenD1 ASN 4 HB2 0.08 0.03 0.12 -0.04 2.88 3.06 1nenD1 ASN 4 HB3 -0.18 -0.06 0.09 -0.04 2.79 2.61 1nenD1 ASN 4 HD21 0.26 0.02 0.02 -0.04 7.03 7.28 1nenD1 ASN 4 HD22 0.21 0.03 0.02 -0.04 7.74 7.96 1nenD1 ALA 5 H 0.03 0.09 0.20 -0.55 8.40 8.17 1nenD1 ALA 5 HA -0.00 0.18 0.35 -0.75 4.34 4.11 1nenD1 ALA 5 HB3 0.04 -0.01 0.09 -0.04 1.41 1.49 1nenD1 SER 6 H 0.07 -0.04 -0.17 -0.55 8.46 7.78 1nenD1 SER 6 HA 0.14 0.14 0.56 -0.75 4.49 4.58 1nenD1 SER 6 HB2 0.45 0.01 -0.08 -0.04 3.95 4.30 1nenD1 SER 6 HB3 0.25 -0.00 0.01 -0.04 3.93 4.15 1nenD1 ALA 7 H -0.54 -0.03 -0.30 -0.55 8.40 6.97 1nenD1 ALA 7 HA -1.33 -0.05 0.35 -0.75 4.34 2.56 1nenD1 ALA 7 HB3 -1.12 0.01 -0.00 -0.04 1.41 0.26 1nenD1 LEU 8 H -0.60 0.01 0.14 -0.55 8.37 7.37 1nenD1 LEU 8 HA -0.73 0.15 0.39 -0.75 4.35 3.41 1nenD1 LEU 8 HB2 -0.82 -0.06 0.19 -0.04 1.64 0.90 1nenD1 LEU 8 HB3 -0.59 -0.06 -0.01 -0.04 1.64 0.94 1nenD1 LEU 8 HG -2.81 0.03 0.04 -0.04 1.64 -1.14 1nenD1 LEU 8 HD13 -0.56 0.01 0.05 -0.04 0.93 0.40 1nenD1 LEU 8 HD23 -1.01 0.01 0.01 -0.04 0.89 -0.14 1nenD1 GLY 9 H -0.35 -0.05 -0.05 -0.55 8.43 7.44 1nenD1 GLY 9 HA2 0.23 -0.01 0.30 -0.51 4.01 4.03 1nenD1 GLY 9 HA3 -0.08 -0.05 0.24 -0.51 4.01 3.60 1nenD1 ARG 10 H 0.23 0.03 0.17 -0.55 8.46 8.33 1nenD1 ARG 10 HA -0.07 0.22 0.43 -0.75 4.34 4.17 1nenD1 ARG 10 HB2 -0.20 -0.14 0.11 -0.04 1.90 1.63 1nenD1 ARG 10 HB3 -0.11 0.05 0.07 -0.04 1.80 1.77 1nenD1 ARG 10 HG2 -0.11 0.14 0.04 -0.04 1.67 1.71 1nenD1 ARG 10 HG3 -0.40 -0.07 0.10 -0.04 1.67 1.26 1nenD1 ARG 10 HD2 -0.12 0.02 0.02 -0.04 3.22 3.10 1nenD1 ARG 10 HD3 -0.13 0.04 0.02 -0.04 3.22 3.11 1nenD1 ASN 11 H 0.04 -0.05 -0.08 -0.55 8.53 7.90 1nenD1 ASN 11 HA -0.02 0.30 0.62 -0.75 4.76 4.90 1nenD1 ASN 11 HB2 -0.00 -0.10 0.17 -0.04 2.88 2.91 1nenD1 ASN 11 HB3 -0.02 0.22 -0.14 -0.04 2.79 2.81 1nenD1 ASN 11 HD21 -0.03 0.02 -0.04 -0.04 7.03 6.94 1nenD1 ASN 11 HD22 -0.03 0.14 -0.07 -0.04 7.74 7.74 1nenD1 GLY 12 H 0.02 0.24 0.14 -0.55 8.43 8.27 1nenD1 GLY 12 HA2 0.05 0.14 0.39 -0.51 4.01 4.07 1nenD1 GLY 12 HA3 0.03 0.12 0.37 -0.51 4.01 4.03 1nenD1 VAL 13 H 0.02 0.17 0.02 -0.55 8.24 7.90 1nenD1 VAL 13 HA 0.06 0.09 0.35 -0.75 4.13 3.88 1nenD1 VAL 13 HB 0.04 -0.01 0.01 -0.04 2.12 2.12 1nenD1 VAL 13 HG13 0.06 0.03 -0.04 -0.04 0.97 0.97 1nenD1 VAL 13 HG23 -0.02 0.02 0.07 -0.04 0.95 0.98 1nenD1 HIS 14 H 0.13 0.05 -0.54 -0.55 8.41 7.51 1nenD1 HIS 14 HA -0.00 0.08 0.40 -0.75 4.63 4.36 1nenD1 HIS 14 HB2 -0.04 -0.02 0.09 -0.04 3.26 3.26 1nenD1 HIS 14 HB3 -0.07 0.10 0.15 -0.04 3.20 3.34 1nenD1 HIS 14 HD2 -0.03 0.00 0.08 -0.04 6.97 6.98 1nenD1 HIS 14 HE1 -0.11 0.13 -0.02 -0.04 7.75 7.71 1nenD1 ASP 15 H 0.03 0.44 -0.02 -0.55 8.40 8.31 1nenD1 ASP 15 HA -0.18 -0.01 0.46 -0.75 4.63 4.14 1nenD1 ASP 15 HB2 0.03 0.21 0.25 -0.04 2.71 3.16 1nenD1 ASP 15 HB3 0.02 0.00 0.01 -0.04 2.70 2.69 1nenD1 PHE 16 H 0.19 0.47 -0.11 -0.55 8.34 8.33 1nenD1 PHE 16 HA -0.01 0.03 0.38 -0.75 4.62 4.26 1nenD1 PHE 16 HB2 0.01 -0.03 0.06 -0.04 3.15 3.15 1nenD1 PHE 16 HB3 0.00 0.14 0.19 -0.04 3.06 3.35 1nenD1 PHE 16 HD2 0.01 0.01 -0.02 -0.04 7.28 7.23 1nenD1 PHE 16 HE2 0.01 0.01 -0.02 -0.04 7.38 7.35 1nenD1 PHE 16 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1nenD1 ILE 17 H 0.14 0.56 -0.08 -0.55 8.25 8.32 1nenD1 ILE 17 HA -0.08 0.01 0.40 -0.75 4.18 3.76 1nenD1 ILE 17 HB 0.03 0.10 0.21 -0.04 1.89 2.19 1nenD1 ILE 17 HG12 0.12 -0.03 0.04 -0.04 1.49 1.57 1nenD1 ILE 17 HG13 0.19 0.14 0.12 -0.04 1.21 1.63 1nenD1 ILE 17 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.75 1nenD1 ILE 17 HD13 0.09 -0.02 -0.02 -0.04 0.88 0.90 1nenD1 LEU 18 H -0.14 0.66 0.07 -0.55 8.37 8.41 1nenD1 LEU 18 HA -0.11 -0.02 0.43 -0.75 4.35 3.90 1nenD1 LEU 18 HB2 -0.26 0.06 0.16 -0.04 1.64 1.57 1nenD1 LEU 18 HB3 -0.21 -0.02 -0.00 -0.04 1.64 1.37 1nenD1 LEU 18 HG -0.40 0.04 0.11 -0.04 1.64 1.35 1nenD1 LEU 18 HD13 -0.62 -0.02 -0.07 -0.04 0.93 0.18 1nenD1 LEU 18 HD23 -0.15 -0.01 0.04 -0.04 0.89 0.73 1nenD1 VAL 19 H -0.13 0.55 -0.30 -0.55 8.24 7.81 1nenD1 VAL 19 HA -0.06 0.00 0.49 -0.75 4.13 3.81 1nenD1 VAL 19 HB -0.15 0.20 0.20 -0.04 2.12 2.32 1nenD1 VAL 19 HG13 -0.18 -0.02 -0.11 -0.04 0.97 0.62 1nenD1 VAL 19 HG23 -0.21 -0.00 0.06 -0.04 0.95 0.76 1nenD1 ARG 20 H -0.19 0.53 0.07 -0.55 8.46 8.31 1nenD1 ARG 20 HA -0.07 0.01 0.49 -0.75 4.34 4.01 1nenD1 ARG 20 HB2 -0.24 0.11 0.21 -0.04 1.90 1.93 1nenD1 ARG 20 HB3 -0.13 -0.04 0.02 -0.04 1.80 1.60 1nenD1 ARG 20 HG2 -0.39 -0.03 0.02 -0.04 1.67 1.23 1nenD1 ARG 20 HG3 -0.22 -0.04 0.06 -0.04 1.67 1.44 1nenD1 ARG 20 HD2 -0.40 -0.10 0.11 -0.04 3.22 2.79 1nenD1 ARG 20 HD3 -1.15 0.12 0.03 -0.04 3.22 2.18 1nenD1 ALA 21 H -0.05 0.65 -0.11 -0.55 8.40 8.35 1nenD1 ALA 21 HA -0.01 0.04 0.53 -0.75 4.34 4.14 1nenD1 ALA 21 HB3 -0.02 0.01 0.09 -0.04 1.41 1.45 1nenD1 THR 22 H 0.01 0.55 -0.01 -0.55 8.28 8.29 1nenD1 THR 22 HA 0.00 0.00 0.46 -0.75 4.39 4.10 1nenD1 THR 22 HB 0.00 -0.04 0.07 -0.04 4.32 4.31 1nenD1 THR 22 HG23 -0.04 0.02 0.16 -0.04 1.22 1.32 1nenD1 ALA 23 H 0.06 0.49 -0.26 -0.55 8.40 8.15 1nenD1 ALA 23 HA -0.15 0.00 0.40 -0.75 4.34 3.84 1nenD1 ALA 23 HB3 0.06 0.05 0.12 -0.04 1.41 1.60 1nenD1 ILE 24 H 0.01 0.47 -0.19 -0.55 8.25 7.99 1nenD1 ILE 24 HA 0.02 -0.01 0.41 -0.75 4.18 3.85 1nenD1 ILE 24 HB 0.01 0.19 0.25 -0.04 1.89 2.30 1nenD1 ILE 24 HG12 0.01 -0.09 0.08 -0.04 1.49 1.45 1nenD1 ILE 24 HG13 -0.00 0.35 0.27 -0.04 1.21 1.79 1nenD1 ILE 24 HG23 0.03 -0.02 -0.06 -0.04 0.93 0.84 1nenD1 ILE 24 HD13 -0.00 -0.05 0.03 -0.04 0.88 0.82 1nenD1 VAL 25 H 0.03 0.56 0.01 -0.55 8.24 8.29 1nenD1 VAL 25 HA 0.10 -0.02 0.40 -0.75 4.13 3.86 1nenD1 VAL 25 HB 0.04 0.07 0.15 -0.04 2.12 2.33 1nenD1 VAL 25 HG13 0.12 -0.01 -0.08 -0.04 0.97 0.95 1nenD1 VAL 25 HG23 0.03 0.05 0.06 -0.04 0.95 1.05 1nenD1 LEU 26 H 0.01 0.70 -0.27 -0.55 8.37 8.27 1nenD1 LEU 26 HA 0.08 -0.03 0.47 -0.75 4.35 4.12 1nenD1 LEU 26 HB2 -0.08 0.17 0.18 -0.04 1.64 1.87 1nenD1 LEU 26 HB3 -0.02 -0.09 0.02 -0.04 1.64 1.51 1nenD1 LEU 26 HG -0.04 0.02 0.05 -0.04 1.64 1.63 1nenD1 LEU 26 HD13 -0.22 -0.02 -0.15 -0.04 0.93 0.49 1nenD1 LEU 26 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.85 1nenD1 THR 27 H 0.04 0.58 -0.08 -0.55 8.28 8.26 1nenD1 THR 27 HA 0.03 -0.01 0.45 -0.75 4.39 4.11 1nenD1 THR 27 HB 0.04 0.11 0.18 -0.04 4.32 4.61 1nenD1 THR 27 HG23 0.04 -0.03 -0.06 -0.04 1.22 1.13 1nenD1 LEU 28 H 0.12 0.54 -0.06 -0.55 8.37 8.43 1nenD1 LEU 28 HA 0.14 0.01 0.44 -0.75 4.35 4.18 1nenD1 LEU 28 HB2 0.36 0.10 0.20 -0.04 1.64 2.26 1nenD1 LEU 28 HB3 0.33 -0.04 0.03 -0.04 1.64 1.92 1nenD1 LEU 28 HG 0.11 0.17 0.08 -0.04 1.64 1.96 1nenD1 LEU 28 HD13 0.10 -0.01 0.00 -0.04 0.93 0.97 1nenD1 LEU 28 HD23 0.10 -0.02 0.01 -0.04 0.89 0.94 1nenD1 TYR 29 H 0.23 0.54 -0.01 -0.55 8.29 8.50 1nenD1 TYR 29 HA -1.10 -0.03 0.32 -0.75 4.56 3.00 1nenD1 TYR 29 HB2 -0.51 0.05 0.12 -0.04 3.06 2.68 1nenD1 TYR 29 HB3 -0.19 0.12 0.15 -0.04 2.98 3.01 1nenD1 TYR 29 HD2 -1.08 0.00 -0.05 -0.04 7.15 5.98 1nenD1 TYR 29 HE2 -0.12 0.00 -0.06 -0.04 6.85 6.64 1nenD1 ILE 30 H 0.02 0.61 -0.23 -0.55 8.25 8.09 1nenD1 ILE 30 HA -0.18 -0.03 0.40 -0.75 4.18 3.62 1nenD1 ILE 30 HB 0.01 0.13 0.21 -0.04 1.89 2.20 1nenD1 ILE 30 HG12 0.02 -0.07 0.04 -0.04 1.49 1.43 1nenD1 ILE 30 HG13 0.06 0.15 0.10 -0.04 1.21 1.48 1nenD1 ILE 30 HG23 0.00 -0.02 -0.13 -0.04 0.93 0.74 1nenD1 ILE 30 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.80 1nenD1 ILE 31 H 0.03 0.65 0.03 -0.55 8.25 8.41 1nenD1 ILE 31 HA 0.03 -0.06 0.45 -0.75 4.18 3.84 1nenD1 ILE 31 HB 0.10 0.19 0.26 -0.04 1.89 2.40 1nenD1 ILE 31 HG12 0.04 -0.09 0.08 -0.04 1.49 1.48 1nenD1 ILE 31 HG13 0.04 0.24 0.19 -0.04 1.21 1.64 1nenD1 ILE 31 HG23 0.07 -0.03 -0.05 -0.04 0.93 0.88 1nenD1 ILE 31 HD13 0.06 -0.04 -0.02 -0.04 0.88 0.85 1nenD1 TYR 32 H 0.11 0.68 -0.19 -0.55 8.29 8.34 1nenD1 TYR 32 HA 0.06 -0.05 0.31 -0.75 4.56 4.13 1nenD1 TYR 32 HB2 0.14 -0.06 0.03 -0.04 3.06 3.14 1nenD1 TYR 32 HB3 -0.35 0.31 0.22 -0.04 2.98 3.11 1nenD1 TYR 32 HD2 -0.01 0.02 -0.04 -0.04 7.15 7.07 1nenD1 TYR 32 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1nenD1 MET 33 H -0.19 0.64 0.01 -0.55 8.47 8.38 1nenD1 MET 33 HA -0.15 0.00 0.50 -0.75 4.52 4.12 1nenD1 MET 33 HB2 -0.17 0.09 0.18 -0.04 2.15 2.20 1nenD1 MET 33 HB3 0.12 -0.07 0.04 -0.04 2.03 2.08 1nenD1 MET 33 HG2 -0.86 0.11 0.04 -0.04 2.63 1.89 1nenD1 MET 33 HG3 -0.58 -0.05 -0.01 -0.04 2.56 1.89 1nenD1 MET 33 HE3 0.43 -0.01 -0.00 -0.04 2.10 2.48 1nenD1 VAL 34 H 0.00 0.79 -0.03 -0.55 8.24 8.45 1nenD1 VAL 34 HA 0.17 -0.02 0.50 -0.75 4.13 4.03 1nenD1 VAL 34 HB 0.02 0.12 0.22 -0.04 2.12 2.44 1nenD1 VAL 34 HG13 0.02 -0.02 -0.13 -0.04 0.97 0.80 1nenD1 VAL 34 HG23 0.03 -0.01 0.00 -0.04 0.95 0.93 1nenD1 GLY 35 H 0.00 0.91 0.09 -0.55 8.43 8.89 1nenD1 GLY 35 HA2 -0.02 -0.04 0.28 -0.51 4.01 3.73 1nenD1 GLY 35 HA3 -0.02 0.06 0.27 -0.51 4.01 3.80 1nenD1 PHE 36 H -0.08 0.31 -0.58 -0.55 8.34 7.44 1nenD1 PHE 36 HA -0.36 0.06 0.47 -0.75 4.62 4.04 1nenD1 PHE 36 HB2 -0.88 0.01 0.09 -0.04 3.15 2.33 1nenD1 PHE 36 HB3 -0.67 0.14 0.16 -0.04 3.06 2.66 1nenD1 PHE 36 HD2 -1.08 0.02 -0.06 -0.04 7.28 6.12 1nenD1 PHE 36 HE2 -0.26 -0.02 -0.05 -0.04 7.38 7.00 1nenD1 PHE 36 HZ 0.09 -0.05 -0.15 -0.04 7.32 7.17 1nenD1 PHE 37 H 0.07 0.50 0.05 -0.55 8.34 8.41 1nenD1 PHE 37 HA -0.29 0.00 0.44 -0.75 4.62 4.02 1nenD1 PHE 37 HB2 -0.01 0.14 0.22 -0.04 3.15 3.45 1nenD1 PHE 37 HB3 -0.06 -0.07 0.04 -0.04 3.06 2.94 1nenD1 PHE 37 HD2 0.02 0.07 0.05 -0.04 7.28 7.37 1nenD1 PHE 37 HE2 -0.02 -0.03 -0.00 -0.04 7.38 7.28 1nenD1 PHE 37 HZ 0.16 -0.02 -0.01 -0.04 7.32 7.41 1nenD1 ALA 38 H -0.01 0.59 -0.27 -0.55 8.40 8.17 1nenD1 ALA 38 HA -0.03 0.04 0.59 -0.75 4.34 4.18 1nenD1 ALA 38 HB3 -0.02 -0.00 0.05 -0.04 1.41 1.40 1nenD1 THR 39 H -0.24 0.38 -0.73 -0.55 8.28 7.15 1nenD1 THR 39 HA -0.12 0.08 0.71 -0.75 4.39 4.30 1nenD1 THR 39 HB -0.25 0.11 0.15 -0.04 4.32 4.27 1nenD1 THR 39 HG23 -0.12 -0.04 0.14 -0.04 1.22 1.16 1nenD1 SER 40 H -0.21 0.16 -0.17 -0.55 8.46 7.70 1nenD1 SER 40 HA -0.30 0.20 0.96 -0.75 4.49 4.60 1nenD1 SER 40 HB2 -0.19 0.08 0.09 -0.04 3.95 3.89 1nenD1 SER 40 HB3 -0.29 -0.11 -0.15 -0.04 3.93 3.34 1nenD1 GLY 41 H -0.10 0.18 0.08 -0.55 8.43 8.05 1nenD1 GLY 41 HA2 -0.05 0.02 0.32 -0.51 4.01 3.79 1nenD1 GLY 41 HA3 -0.06 0.06 0.49 -0.51 4.01 3.99 1nenD1 GLU 42 H -0.04 0.18 0.20 -0.55 8.60 8.39 1nenD1 GLU 42 HA -0.03 0.07 0.67 -0.75 4.29 4.25 1nenD1 GLU 42 HB2 -0.02 0.01 0.19 -0.04 2.09 2.23 1nenD1 GLU 42 HB3 -0.01 -0.01 -0.02 -0.04 1.99 1.91 1nenD1 GLU 42 HG2 -0.01 0.00 0.01 -0.04 2.34 2.30 1nenD1 GLU 42 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.24 1nenD1 LEU 43 H -0.03 0.18 0.12 -0.55 8.37 8.10 1nenD1 LEU 43 HA 0.01 0.11 0.65 -0.75 4.35 4.36 1nenD1 LEU 43 HB2 -0.02 0.08 0.00 -0.04 1.64 1.66 1nenD1 LEU 43 HB3 -0.06 -0.02 0.15 -0.04 1.64 1.66 1nenD1 LEU 43 HG -0.05 -0.04 -0.21 -0.04 1.64 1.30 1nenD1 LEU 43 HD13 0.30 -0.01 -0.07 -0.04 0.93 1.11 1nenD1 LEU 43 HD23 -0.45 0.01 -0.03 -0.04 0.89 0.37 1nenD1 THR 44 H 0.08 0.19 0.21 -0.55 8.28 8.21 1nenD1 THR 44 HA 0.09 0.22 0.71 -0.75 4.39 4.66 1nenD1 THR 44 HB 0.10 -0.17 0.13 -0.04 4.32 4.33 1nenD1 THR 44 HG23 0.11 -0.05 0.11 -0.04 1.22 1.35 1nenD1 TYR 45 H 0.24 0.23 0.19 -0.55 8.29 8.41 1nenD1 TYR 45 HA 0.22 0.11 0.43 -0.75 4.56 4.57 1nenD1 TYR 45 HB2 0.09 0.07 0.16 -0.04 3.06 3.34 1nenD1 TYR 45 HB3 0.09 -0.01 0.13 -0.04 2.98 3.14 1nenD1 TYR 45 HD2 0.14 -0.00 -0.01 -0.04 7.15 7.23 1nenD1 TYR 45 HE2 0.09 0.04 -0.00 -0.04 6.85 6.94 1nenD1 GLU 46 H 0.15 0.06 -0.21 -0.55 8.60 8.05 1nenD1 GLU 46 HA -0.07 0.13 0.41 -0.75 4.29 4.01 1nenD1 GLU 46 HB2 0.07 0.02 -0.02 -0.04 2.09 2.12 1nenD1 GLU 46 HB3 0.05 0.08 0.04 -0.04 1.99 2.11 1nenD1 GLU 46 HG2 0.12 -0.10 0.07 -0.04 2.34 2.39 1nenD1 GLU 46 HG3 0.08 0.08 0.03 -0.04 2.34 2.48 1nenD1 VAL 47 H 0.13 0.05 -0.25 -0.55 8.24 7.63 1nenD1 VAL 47 HA 0.14 0.12 0.50 -0.75 4.13 4.14 1nenD1 VAL 47 HB 0.19 -0.01 0.17 -0.04 2.12 2.42 1nenD1 VAL 47 HG13 0.20 0.04 -0.05 -0.04 0.97 1.12 1nenD1 VAL 47 HG23 0.07 0.01 0.08 -0.04 0.95 1.07 1nenD1 TRP 48 H 0.36 0.55 -0.09 -0.55 7.97 8.24 1nenD1 TRP 48 HA 0.24 0.07 0.39 -0.75 4.62 4.57 1nenD1 TRP 48 HB2 0.13 0.06 0.03 -0.04 3.23 3.41 1nenD1 TRP 48 HB3 0.00 0.01 0.16 -0.04 3.23 3.36 1nenD1 TRP 48 HD1 0.08 -0.00 -0.03 -0.04 7.22 7.22 1nenD1 TRP 48 HE1 -0.06 0.01 -0.05 -0.04 10.20 10.07 1nenD1 TRP 48 HE3 0.31 -0.01 -0.00 -0.04 7.59 7.84 1nenD1 TRP 48 HZ2 0.05 0.01 -0.03 -0.04 7.44 7.43 1nenD1 TRP 48 HZ3 -0.13 0.02 -0.03 -0.04 7.13 6.96 1nenD1 TRP 48 HH2 0.47 0.01 -0.02 -0.04 7.19 7.60 1nenD1 ILE 49 H -0.09 0.56 0.02 -0.55 8.25 8.19 1nenD1 ILE 49 HA -0.26 0.04 0.38 -0.75 4.18 3.59 1nenD1 ILE 49 HB -0.50 0.01 0.14 -0.04 1.89 1.50 1nenD1 ILE 49 HG12 -0.10 -0.03 -0.03 -0.04 1.49 1.28 1nenD1 ILE 49 HG13 -0.13 -0.02 0.09 -0.04 1.21 1.11 1nenD1 ILE 49 HG23 -0.28 0.08 0.03 -0.04 0.93 0.72 1nenD1 ILE 49 HD13 -0.06 0.01 0.01 -0.04 0.88 0.81 1nenD1 GLY 50 H 0.03 0.24 -0.67 -0.55 8.43 7.48 1nenD1 GLY 50 HA2 0.00 0.01 0.42 -0.51 4.01 3.93 1nenD1 GLY 50 HA3 0.06 0.10 0.32 -0.51 4.01 3.98 1nenD1 PHE 51 H 0.17 0.48 -0.19 -0.55 8.34 8.25 1nenD1 PHE 51 HA -0.16 0.01 0.46 -0.75 4.62 4.17 1nenD1 PHE 51 HB2 -0.18 0.04 0.14 -0.04 3.15 3.11 1nenD1 PHE 51 HB3 -0.35 0.17 0.19 -0.04 3.06 3.03 1nenD1 PHE 51 HD2 -0.62 -0.00 0.04 -0.04 7.28 6.66 1nenD1 PHE 51 HE2 -0.57 -0.02 0.00 -0.04 7.38 6.75 1nenD1 PHE 51 HZ -0.84 0.00 -0.05 -0.04 7.32 6.39 1nenD1 PHE 52 H -0.06 0.29 -0.26 -0.55 8.34 7.75 1nenD1 PHE 52 HA -0.55 0.12 0.84 -0.75 4.62 4.28 1nenD1 PHE 52 HB2 -0.48 0.04 0.08 -0.04 3.15 2.75 1nenD1 PHE 52 HB3 -0.36 0.01 -0.02 -0.04 3.06 2.64 1nenD1 PHE 52 HD2 -0.70 0.10 -0.04 -0.04 7.28 6.60 1nenD1 PHE 52 HE2 -0.87 -0.02 -0.05 -0.04 7.38 6.41 1nenD1 PHE 52 HZ -0.12 -0.02 -0.04 -0.04 7.32 7.11 1nenD1 ALA 53 H -0.06 0.61 0.01 -0.55 8.40 8.41 1nenD1 ALA 53 HA -0.03 0.02 0.39 -0.75 4.34 3.96 1nenD1 ALA 53 HB3 -0.02 0.01 0.14 -0.04 1.41 1.49 1nenD1 SER 54 H -0.15 0.08 -1.10 -0.55 8.46 6.75 1nenD1 SER 54 HA -0.02 0.07 0.56 -0.75 4.49 4.34 1nenD1 SER 54 HB2 -0.02 0.11 0.06 -0.04 3.95 4.06 1nenD1 SER 54 HB3 -0.16 0.28 0.10 -0.04 3.93 4.12 1nenD1 ALA 55 H -0.00 0.22 0.22 -0.55 8.40 8.30 1nenD1 ALA 55 HA -0.03 0.10 0.33 -0.75 4.34 3.99 1nenD1 ALA 55 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1nenD1 PHE 56 H 0.14 0.06 -0.29 -0.55 8.34 7.69 1nenD1 PHE 56 HA -0.10 0.04 0.38 -0.75 4.62 4.19 1nenD1 PHE 56 HB2 -0.04 -0.01 0.08 -0.04 3.15 3.14 1nenD1 PHE 56 HB3 -0.02 0.02 0.06 -0.04 3.06 3.08 1nenD1 PHE 56 HD2 -0.07 0.01 -0.12 -0.04 7.28 7.07 1nenD1 PHE 56 HE2 -0.31 0.01 -0.04 -0.04 7.38 7.00 1nenD1 PHE 56 HZ -0.18 0.00 -0.03 -0.04 7.32 7.07 1nenD1 THR 57 H 0.02 0.16 -0.06 -0.55 8.28 7.85 1nenD1 THR 57 HA -0.05 -0.03 0.43 -0.75 4.39 3.99 1nenD1 THR 57 HB -0.62 0.13 0.28 -0.04 4.32 4.06 1nenD1 THR 57 HG23 -1.40 -0.03 -0.02 -0.04 1.22 -0.27 1nenD1 LYS 58 H -0.17 0.65 -0.12 -0.55 8.42 8.23 1nenD1 LYS 58 HA -0.14 0.00 0.38 -0.75 4.32 3.80 1nenD1 LYS 58 HB2 -0.09 0.05 0.11 -0.04 1.87 1.89 1nenD1 LYS 58 HB3 -0.10 -0.07 -0.04 -0.04 1.79 1.54 1nenD1 LYS 58 HG2 -0.06 -0.03 0.01 -0.04 1.46 1.34 1nenD1 LYS 58 HG3 -0.09 0.20 -0.15 -0.04 1.46 1.37 1nenD1 LYS 58 HD2 -0.02 -0.09 -0.09 -0.04 1.69 1.45 1nenD1 LYS 58 HD3 -0.00 -0.07 -0.11 -0.04 1.68 1.46 1nenD1 LYS 58 HE2 -0.00 0.06 -0.03 -0.04 2.99 2.98 1nenD1 LYS 58 HE3 -0.02 0.06 -0.09 -0.04 2.99 2.91 1nenD1 VAL 59 H -0.16 0.69 -0.00 -0.55 8.24 8.22 1nenD1 VAL 59 HA -0.17 -0.02 0.41 -0.75 4.13 3.59 1nenD1 VAL 59 HB -0.29 0.08 0.13 -0.04 2.12 2.00 1nenD1 VAL 59 HG13 -0.21 -0.03 -0.03 -0.04 0.97 0.67 1nenD1 VAL 59 HG23 -0.11 0.05 0.08 -0.04 0.95 0.93 1nenD1 PHE 60 H -0.18 0.56 -0.23 -0.55 8.34 7.95 1nenD1 PHE 60 HA -0.33 0.01 0.52 -0.75 4.62 4.06 1nenD1 PHE 60 HB2 -0.62 0.16 0.14 -0.04 3.15 2.79 1nenD1 PHE 60 HB3 -0.14 0.04 0.10 -0.04 3.06 3.01 1nenD1 PHE 60 HD2 -0.55 -0.02 0.07 -0.04 7.28 6.74 1nenD1 PHE 60 HE2 -0.04 0.03 -0.02 -0.04 7.38 7.30 1nenD1 PHE 60 HZ 0.06 -0.07 -0.06 -0.04 7.32 7.21 1nenD1 THR 61 H -0.09 0.78 0.08 -0.55 8.28 8.50 1nenD1 THR 61 HA -0.60 -0.04 0.44 -0.75 4.39 3.45 1nenD1 THR 61 HB -0.11 0.19 0.23 -0.04 4.32 4.59 1nenD1 THR 61 HG23 -0.02 -0.03 -0.08 -0.04 1.22 1.06 1nenD1 LEU 62 H -0.20 0.65 -0.13 -0.55 8.37 8.14 1nenD1 LEU 62 HA -0.20 0.01 0.53 -0.75 4.35 3.92 1nenD1 LEU 62 HB2 -0.29 0.11 0.08 -0.04 1.64 1.50 1nenD1 LEU 62 HB3 -0.44 -0.05 0.03 -0.04 1.64 1.13 1nenD1 LEU 62 HG -0.33 0.14 0.00 -0.04 1.64 1.42 1nenD1 LEU 62 HD13 -1.14 -0.01 -0.04 -0.04 0.93 -0.29 1nenD1 LEU 62 HD23 -0.39 -0.01 -0.20 -0.04 0.89 0.26 1nenD1 LEU 63 H -0.13 0.45 -0.27 -0.55 8.37 7.87 1nenD1 LEU 63 HA 0.05 0.01 0.49 -0.75 4.35 4.14 1nenD1 LEU 63 HB2 -0.08 0.06 0.16 -0.04 1.64 1.74 1nenD1 LEU 63 HB3 0.01 0.14 0.21 -0.04 1.64 1.97 1nenD1 LEU 63 HG 0.05 -0.05 -0.15 -0.04 1.64 1.45 1nenD1 LEU 63 HD13 0.05 -0.02 0.06 -0.04 0.93 0.98 1nenD1 LEU 63 HD23 -0.09 -0.01 0.01 -0.04 0.89 0.75 1nenD1 ALA 64 H -0.26 0.53 -0.21 -0.55 8.40 7.91 1nenD1 ALA 64 HA -0.12 0.02 0.48 -0.75 4.34 3.97 1nenD1 ALA 64 HB3 -0.74 0.05 0.13 -0.04 1.41 0.81 1nenD1 LEU 65 H -0.15 0.63 0.08 -0.55 8.37 8.38 1nenD1 LEU 65 HA 0.01 -0.01 0.34 -0.75 4.35 3.94 1nenD1 LEU 65 HB2 -0.01 0.10 0.18 -0.04 1.64 1.87 1nenD1 LEU 65 HB3 0.09 -0.06 -0.05 -0.04 1.64 1.59 1nenD1 LEU 65 HG -0.07 0.09 0.09 -0.04 1.64 1.71 1nenD1 LEU 65 HD13 -0.04 0.01 0.00 -0.04 0.93 0.87 1nenD1 LEU 65 HD23 0.02 -0.03 -0.06 -0.04 0.89 0.78 1nenD1 PHE 66 H 0.15 0.54 -0.34 -0.55 8.34 8.14 1nenD1 PHE 66 HA 0.08 -0.01 0.43 -0.75 4.62 4.37 1nenD1 PHE 66 HB2 0.04 0.07 0.14 -0.04 3.15 3.36 1nenD1 PHE 66 HB3 -0.00 0.10 0.13 -0.04 3.06 3.24 1nenD1 PHE 66 HD2 0.06 0.02 0.01 -0.04 7.28 7.33 1nenD1 PHE 66 HE2 0.04 -0.01 0.00 -0.04 7.38 7.38 1nenD1 PHE 66 HZ 0.02 -0.01 0.00 -0.04 7.32 7.30 1nenD1 SER 67 H 0.02 0.48 -0.27 -0.55 8.46 8.14 1nenD1 SER 67 HA -0.20 -0.03 0.51 -0.75 4.49 4.02 1nenD1 SER 67 HB2 -0.03 0.11 0.23 -0.04 3.95 4.21 1nenD1 SER 67 HB3 -0.03 -0.14 0.15 -0.04 3.93 3.86 1nenD1 ILE 68 H -0.01 0.70 -0.12 -0.55 8.25 8.26 1nenD1 ILE 68 HA 0.04 -0.07 0.38 -0.75 4.18 3.78 1nenD1 ILE 68 HB 0.07 0.23 0.17 -0.04 1.89 2.32 1nenD1 ILE 68 HG12 0.00 -0.06 -0.00 -0.04 1.49 1.39 1nenD1 ILE 68 HG13 -0.01 0.21 -0.06 -0.04 1.21 1.31 1nenD1 ILE 68 HG23 0.12 -0.03 -0.07 -0.04 0.93 0.91 1nenD1 ILE 68 HD13 0.00 -0.02 -0.07 -0.04 0.88 0.75 1nenD1 LEU 69 H 0.02 0.53 -0.15 -0.55 8.37 8.23 1nenD1 LEU 69 HA 0.16 -0.03 0.38 -0.75 4.35 4.11 1nenD1 LEU 69 HB2 0.13 0.04 0.09 -0.04 1.64 1.86 1nenD1 LEU 69 HB3 -0.11 0.22 0.22 -0.04 1.64 1.93 1nenD1 LEU 69 HG 0.19 -0.01 -0.14 -0.04 1.64 1.63 1nenD1 LEU 69 HD13 0.28 -0.02 -0.07 -0.04 0.93 1.07 1nenD1 LEU 69 HD23 0.25 0.00 0.00 -0.04 0.89 1.10 1nenD1 ILE 70 H -0.20 0.41 -0.08 -0.55 8.25 7.83 1nenD1 ILE 70 HA -0.12 -0.01 0.38 -0.75 4.18 3.69 1nenD1 ILE 70 HB -0.19 0.14 0.21 -0.04 1.89 2.01 1nenD1 ILE 70 HG12 -0.30 -0.05 0.06 -0.04 1.49 1.17 1nenD1 ILE 70 HG13 -0.54 0.08 0.14 -0.04 1.21 0.85 1nenD1 ILE 70 HG23 -0.20 -0.03 -0.11 -0.04 0.93 0.56 1nenD1 ILE 70 HD13 -0.38 -0.01 0.03 -0.04 0.88 0.48 1nenD1 HIS 71 H 0.08 0.70 -0.02 -0.55 8.41 8.62 1nenD1 HIS 71 HA -0.02 -0.03 0.46 -0.75 4.63 4.28 1nenD1 HIS 71 HB2 -0.03 0.04 0.11 -0.04 3.26 3.33 1nenD1 HIS 71 HB3 0.01 0.01 0.15 -0.04 3.20 3.33 1nenD1 HIS 71 HD2 0.04 -0.00 -0.21 -0.04 6.97 6.76 1nenD1 HIS 71 HE1 -0.01 0.00 0.00 -0.04 7.75 7.70 1nenD1 ALA 72 H 0.21 0.80 0.15 -0.55 8.40 9.02 1nenD1 ALA 72 HA 0.18 -0.05 0.41 -0.75 4.34 4.12 1nenD1 ALA 72 HB3 0.17 0.02 0.10 -0.04 1.41 1.65 1nenD1 TRP 73 H 0.30 0.55 -0.38 -0.55 7.97 7.89 1nenD1 TRP 73 HA 0.05 -0.01 0.43 -0.75 4.62 4.34 1nenD1 TRP 73 HB2 -0.00 0.17 0.16 -0.04 3.23 3.52 1nenD1 TRP 73 HB3 -0.03 0.09 0.22 -0.04 3.23 3.48 1nenD1 TRP 73 HD1 0.05 -0.12 -0.35 -0.04 7.22 6.76 1nenD1 TRP 73 HE1 -0.11 0.55 0.06 -0.04 10.20 10.66 1nenD1 TRP 73 HE3 -0.02 0.01 -0.08 -0.04 7.59 7.46 1nenD1 TRP 73 HZ2 -0.05 0.12 -0.05 -0.04 7.44 7.42 1nenD1 TRP 73 HZ3 0.00 -0.03 -0.02 -0.04 7.13 7.04 1nenD1 TRP 73 HH2 -0.01 -0.01 -0.02 -0.04 7.19 7.11 1nenD1 ILE 74 H 0.12 0.57 0.08 -0.55 8.25 8.47 1nenD1 ILE 74 HA 0.15 -0.07 0.48 -0.75 4.18 3.99 1nenD1 ILE 74 HB -0.08 0.13 0.21 -0.04 1.89 2.11 1nenD1 ILE 74 HG12 -0.28 -0.23 0.16 -0.04 1.49 1.10 1nenD1 ILE 74 HG13 -0.20 0.38 0.27 -0.04 1.21 1.61 1nenD1 ILE 74 HG23 0.00 -0.02 -0.00 -0.04 0.93 0.87 1nenD1 ILE 74 HD13 -0.21 -0.01 0.00 -0.04 0.88 0.62 1nenD1 GLY 75 H 0.06 0.67 -0.16 -0.55 8.43 8.45 1nenD1 GLY 75 HA2 0.03 -0.01 0.35 -0.51 4.01 3.87 1nenD1 GLY 75 HA3 0.03 0.07 0.30 -0.51 4.01 3.90 1nenD1 MET 76 H 0.14 0.81 0.09 -0.55 8.47 8.97 1nenD1 MET 76 HA 0.04 -0.03 0.42 -0.75 4.52 4.19 1nenD1 MET 76 HB2 0.11 0.18 0.17 -0.04 2.15 2.57 1nenD1 MET 76 HB3 0.05 -0.08 0.02 -0.04 2.03 1.99 1nenD1 MET 76 HG2 0.09 0.08 0.13 -0.04 2.63 2.89 1nenD1 MET 76 HG3 0.06 -0.03 0.04 -0.04 2.56 2.58 1nenD1 MET 76 HE3 0.03 -0.01 0.01 -0.04 2.10 2.09 1nenD1 TRP 77 H 0.35 0.49 -0.48 -0.55 7.97 7.79 1nenD1 TRP 77 HA 0.05 -0.02 0.37 -0.75 4.62 4.26 1nenD1 TRP 77 HB2 0.27 0.14 0.09 -0.04 3.23 3.68 1nenD1 TRP 77 HB3 0.12 0.14 0.20 -0.04 3.23 3.65 1nenD1 TRP 77 HD1 0.10 0.03 -0.10 -0.04 7.22 7.20 1nenD1 TRP 77 HE1 0.06 -0.06 -0.10 -0.04 10.20 10.06 1nenD1 TRP 77 HE3 0.02 0.11 -0.03 -0.04 7.59 7.66 1nenD1 TRP 77 HZ2 0.03 -0.02 -0.04 -0.04 7.44 7.37 1nenD1 TRP 77 HZ3 0.01 -0.02 -0.03 -0.04 7.13 7.04 1nenD1 TRP 77 HH2 0.01 -0.00 -0.03 -0.04 7.19 7.13 1nenD1 GLN 78 H 0.21 0.61 0.02 -0.55 8.47 8.77 1nenD1 GLN 78 HA -0.53 -0.03 0.35 -0.75 4.36 3.39 1nenD1 GLN 78 HB2 -0.00 0.18 0.19 -0.04 2.15 2.48 1nenD1 GLN 78 HB3 -0.09 -0.05 -0.00 -0.04 2.02 1.84 1nenD1 GLN 78 HG2 0.14 -0.07 0.04 -0.04 2.40 2.47 1nenD1 GLN 78 HG3 0.35 0.10 0.10 -0.04 2.39 2.91 1nenD1 GLN 78 HE21 0.07 -0.02 -0.05 -0.04 6.97 6.92 1nenD1 GLN 78 HE22 0.16 -0.06 -0.04 -0.04 7.69 7.71 1nenD1 VAL 79 H -0.13 0.44 -0.25 -0.55 8.24 7.75 1nenD1 VAL 79 HA -0.39 0.02 0.41 -0.75 4.13 3.42 1nenD1 VAL 79 HB -0.09 0.13 0.18 -0.04 2.12 2.30 1nenD1 VAL 79 HG13 -0.15 -0.02 -0.15 -0.04 0.97 0.61 1nenD1 VAL 79 HG23 -0.07 0.01 0.02 -0.04 0.95 0.87 1nenD1 LEU 80 H -0.20 0.68 0.03 -0.55 8.37 8.33 1nenD1 LEU 80 HA -0.12 -0.10 0.45 -0.75 4.35 3.83 1nenD1 LEU 80 HB2 -0.22 0.17 0.16 -0.04 1.64 1.70 1nenD1 LEU 80 HB3 -0.11 -0.05 0.07 -0.04 1.64 1.50 1nenD1 LEU 80 HG -0.05 0.18 0.11 -0.04 1.64 1.84 1nenD1 LEU 80 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 1nenD1 LEU 80 HD23 -0.02 -0.03 0.05 -0.04 0.89 0.84 1nenD1 THR 81 H -0.54 0.45 -0.44 -0.55 8.28 7.21 1nenD1 THR 81 HA -0.33 0.04 0.35 -0.75 4.39 3.70 1nenD1 THR 81 HB -0.59 0.17 0.03 -0.04 4.32 3.88 1nenD1 THR 81 HG23 -0.31 -0.03 0.00 -0.04 1.22 0.83 1nenD1 ASP 82 H -0.39 0.38 -0.36 -0.55 8.40 7.47 1nenD1 ASP 82 HA -0.14 0.11 0.75 -0.75 4.63 4.59 1nenD1 ASP 82 HB2 -0.69 0.16 0.24 -0.04 2.71 2.39 1nenD1 ASP 82 HB3 -0.46 -0.07 -0.01 -0.04 2.70 2.13 1nenD1 TYR 83 H -0.22 0.30 0.04 -0.55 8.29 7.86 1nenD1 TYR 83 HA -0.04 0.20 0.91 -0.75 4.56 4.87 1nenD1 TYR 83 HB2 -0.04 -0.01 0.05 -0.04 3.06 3.01 1nenD1 TYR 83 HB3 -0.03 -0.04 0.02 -0.04 2.98 2.88 1nenD1 TYR 83 HD2 -0.03 0.07 -0.33 -0.04 7.15 6.82 1nenD1 TYR 83 HE2 -0.02 -0.01 -0.04 -0.04 6.85 6.74 1nenD1 VAL 84 H -0.00 0.33 0.11 -0.55 8.24 8.13 1nenD1 VAL 84 HA 0.03 0.07 0.78 -0.75 4.13 4.25 1nenD1 VAL 84 HB -0.02 0.09 0.25 -0.04 2.12 2.40 1nenD1 VAL 84 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 1nenD1 VAL 84 HG23 0.02 -0.02 0.03 -0.04 0.95 0.94 1nenD1 LYS 85 H 0.01 0.24 0.08 -0.55 8.42 8.19 1nenD1 LYS 85 HA -0.01 0.18 0.48 -0.75 4.32 4.22 1nenD1 LYS 85 HB2 0.01 -0.01 0.09 -0.04 1.87 1.91 1nenD1 LYS 85 HB3 0.00 -0.07 0.02 -0.04 1.79 1.70 1nenD1 LYS 85 HG2 0.02 0.12 -0.12 -0.04 1.46 1.43 1nenD1 LYS 85 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 1nenD1 LYS 85 HD2 -0.01 -0.09 -0.03 -0.04 1.69 1.52 1nenD1 LYS 85 HD3 -0.02 0.03 -0.31 -0.04 1.68 1.34 1nenD1 LYS 85 HE2 -0.05 0.36 -0.07 -0.04 2.99 3.18 1nenD1 LYS 85 HE3 0.01 0.24 -0.25 -0.04 2.99 2.95 1nenD1 PRO 86 HA 0.01 0.06 0.54 -0.51 4.44 4.54 1nenD1 PRO 86 HB2 0.01 -0.10 0.13 -0.04 2.28 2.27 1nenD1 PRO 86 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 1nenD1 PRO 86 HG2 0.00 0.06 0.07 -0.04 2.03 2.13 1nenD1 PRO 86 HG3 0.00 0.08 0.04 -0.04 2.03 2.12 1nenD1 PRO 86 HD2 0.01 0.06 0.05 -0.04 3.68 3.75 1nenD1 PRO 86 HD3 0.01 0.08 0.18 -0.04 3.65 3.88 1nenD1 LEU 87 H 0.01 0.21 0.23 -0.55 8.37 8.28 1nenD1 LEU 87 HA 0.02 0.14 0.30 -0.75 4.35 4.06 1nenD1 LEU 87 HB2 0.02 0.10 0.19 -0.04 1.64 1.91 1nenD1 LEU 87 HB3 0.02 -0.12 0.18 -0.04 1.64 1.67 1nenD1 LEU 87 HG 0.03 -0.03 -0.24 -0.04 1.64 1.36 1nenD1 LEU 87 HD13 0.04 0.02 0.02 -0.04 0.93 0.97 1nenD1 LEU 87 HD23 0.03 0.01 0.00 -0.04 0.89 0.88 1nenD1 ALA 88 H 0.01 0.11 -0.05 -0.55 8.40 7.93 1nenD1 ALA 88 HA 0.01 0.05 0.35 -0.75 4.34 4.00 1nenD1 ALA 88 HB3 0.01 0.01 0.05 -0.04 1.41 1.44 1nenD1 LEU 89 H 0.01 0.12 -0.30 -0.55 8.37 7.66 1nenD1 LEU 89 HA 0.00 0.03 0.43 -0.75 4.35 4.05 1nenD1 LEU 89 HB2 0.00 -0.05 0.09 -0.04 1.64 1.64 1nenD1 LEU 89 HB3 0.00 0.17 0.10 -0.04 1.64 1.87 1nenD1 LEU 89 HG 0.00 -0.01 -0.26 -0.04 1.64 1.33 1nenD1 LEU 89 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 1nenD1 LEU 89 HD23 0.00 0.00 -0.01 -0.04 0.89 0.84 1nenD1 ARG 90 H 0.01 0.57 -0.06 -0.55 8.46 8.42 1nenD1 ARG 90 HA 0.00 -0.03 0.42 -0.75 4.34 3.97 1nenD1 ARG 90 HB2 -0.00 0.18 -0.00 -0.04 1.90 2.03 1nenD1 ARG 90 HB3 0.02 -0.00 0.02 -0.04 1.80 1.79 1nenD1 ARG 90 HG2 -0.00 -0.13 -0.07 -0.04 1.67 1.43 1nenD1 ARG 90 HG3 -0.04 -0.09 0.08 -0.04 1.67 1.58 1nenD1 ARG 90 HD2 -0.15 -0.08 -0.42 -0.04 3.22 2.53 1nenD1 ARG 90 HD3 -0.05 0.56 0.03 -0.04 3.22 3.72 1nenD1 LEU 91 H 0.02 0.59 -0.11 -0.55 8.37 8.32 1nenD1 LEU 91 HA 0.04 0.01 0.44 -0.75 4.35 4.09 1nenD1 LEU 91 HB2 0.02 0.08 0.08 -0.04 1.64 1.78 1nenD1 LEU 91 HB3 0.02 -0.02 0.00 -0.04 1.64 1.60 1nenD1 LEU 91 HG 0.04 0.14 -0.03 -0.04 1.64 1.74 1nenD1 LEU 91 HD13 0.04 -0.01 -0.05 -0.04 0.93 0.86 1nenD1 LEU 91 HD23 0.08 -0.01 -0.06 -0.04 0.89 0.86 1nenD1 MET 92 H 0.00 0.48 -0.14 -0.55 8.47 8.26 1nenD1 MET 92 HA -0.01 -0.01 0.39 -0.75 4.52 4.14 1nenD1 MET 92 HB2 -0.00 -0.00 0.15 -0.04 2.15 2.25 1nenD1 MET 92 HB3 -0.00 0.23 0.23 -0.04 2.03 2.45 1nenD1 MET 92 HG2 -0.02 -0.05 -0.24 -0.04 2.63 2.28 1nenD1 MET 92 HG3 -0.01 -0.03 0.02 -0.04 2.56 2.50 1nenD1 MET 92 HE3 -0.01 -0.01 -0.04 -0.04 2.10 2.00 1nenD1 LEU 93 H -0.01 0.49 -0.12 -0.55 8.37 8.19 1nenD1 LEU 93 HA -0.02 -0.02 0.42 -0.75 4.35 3.97 1nenD1 LEU 93 HB2 -0.01 0.14 0.20 -0.04 1.64 1.93 1nenD1 LEU 93 HB3 -0.01 -0.05 0.05 -0.04 1.64 1.58 1nenD1 LEU 93 HG -0.00 0.25 0.10 -0.04 1.64 1.94 1nenD1 LEU 93 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1nenD1 LEU 93 HD23 -0.01 -0.02 0.00 -0.04 0.89 0.82 1nenD1 GLN 94 H 0.00 0.67 0.01 -0.55 8.47 8.60 1nenD1 GLN 94 HA -0.05 -0.03 0.37 -0.75 4.36 3.90 1nenD1 GLN 94 HB2 0.02 0.10 0.16 -0.04 2.15 2.39 1nenD1 GLN 94 HB3 -0.01 -0.02 0.03 -0.04 2.02 1.98 1nenD1 GLN 94 HG2 0.20 -0.04 0.02 -0.04 2.40 2.53 1nenD1 GLN 94 HG3 0.07 0.17 0.08 -0.04 2.39 2.67 1nenD1 GLN 94 HE21 0.37 -0.08 -0.08 -0.04 6.97 7.14 1nenD1 GLN 94 HE22 0.17 0.04 -0.08 -0.04 7.69 7.78 1nenD1 LEU 95 H -0.05 0.67 -0.22 -0.55 8.37 8.23 1nenD1 LEU 95 HA -0.12 -0.03 0.39 -0.75 4.35 3.84 1nenD1 LEU 95 HB2 -0.04 0.01 0.10 -0.04 1.64 1.66 1nenD1 LEU 95 HB3 -0.04 0.16 0.19 -0.04 1.64 1.91 1nenD1 LEU 95 HG -0.06 -0.02 -0.25 -0.04 1.64 1.27 1nenD1 LEU 95 HD13 -0.06 -0.02 0.04 -0.04 0.93 0.85 1nenD1 LEU 95 HD23 -0.03 -0.01 -0.02 -0.04 0.89 0.79 1nenD1 VAL 96 H -0.06 0.69 0.03 -0.55 8.24 8.34 1nenD1 VAL 96 HA -0.07 -0.02 0.46 -0.75 4.13 3.75 1nenD1 VAL 96 HB -0.05 0.05 0.19 -0.04 2.12 2.27 1nenD1 VAL 96 HG13 -0.05 -0.03 -0.01 -0.04 0.97 0.85 1nenD1 VAL 96 HG23 -0.03 0.17 0.06 -0.04 0.95 1.11 1nenD1 ILE 97 H -0.09 0.89 0.03 -0.55 8.25 8.53 1nenD1 ILE 97 HA -0.11 -0.04 0.35 -0.75 4.18 3.63 1nenD1 ILE 97 HB -0.11 0.12 0.17 -0.04 1.89 2.03 1nenD1 ILE 97 HG12 -0.02 -0.05 0.03 -0.04 1.49 1.40 1nenD1 ILE 97 HG13 -0.04 0.01 0.04 -0.04 1.21 1.18 1nenD1 ILE 97 HG23 -0.10 -0.02 -0.19 -0.04 0.93 0.58 1nenD1 ILE 97 HD13 -0.00 -0.02 -0.07 -0.04 0.88 0.75 1nenD1 VAL 98 H -0.28 0.89 0.05 -0.55 8.24 8.35 1nenD1 VAL 98 HA -0.41 -0.01 0.43 -0.75 4.13 3.39 1nenD1 VAL 98 HB -0.42 0.07 0.10 -0.04 2.12 1.82 1nenD1 VAL 98 HG13 -0.73 -0.02 -0.04 -0.04 0.97 0.14 1nenD1 VAL 98 HG23 -1.13 0.07 0.07 -0.04 0.95 -0.09 1nenD1 VAL 99 H -0.18 0.59 -0.18 -0.55 8.24 7.93 1nenD1 VAL 99 HA -0.11 -0.01 0.44 -0.75 4.13 3.70 1nenD1 VAL 99 HB -0.10 0.15 0.21 -0.04 2.12 2.34 1nenD1 VAL 99 HG13 -0.06 -0.03 -0.04 -0.04 0.97 0.79 1nenD1 VAL 99 HG23 -0.09 0.07 0.10 -0.04 0.95 1.00 1nenD1 ALA 100 H -0.18 0.61 -0.13 -0.55 8.40 8.15 1nenD1 ALA 100 HA -0.28 -0.03 0.37 -0.75 4.34 3.65 1nenD1 ALA 100 HB3 -0.30 0.06 0.12 -0.04 1.41 1.24 1nenD1 LEU 101 H -0.23 0.63 -0.05 -0.55 8.37 8.17 1nenD1 LEU 101 HA -0.14 -0.02 0.43 -0.75 4.35 3.86 1nenD1 LEU 101 HB2 -0.07 0.12 0.19 -0.04 1.64 1.84 1nenD1 LEU 101 HB3 0.10 -0.09 0.05 -0.04 1.64 1.65 1nenD1 LEU 101 HG -0.07 0.19 0.04 -0.04 1.64 1.77 1nenD1 LEU 101 HD13 0.10 0.01 -0.07 -0.04 0.93 0.93 1nenD1 LEU 101 HD23 0.21 -0.03 -0.06 -0.04 0.89 0.97 1nenD1 VAL 102 H -0.08 0.66 -0.12 -0.55 8.24 8.14 1nenD1 VAL 102 HA 0.11 -0.02 0.45 -0.75 4.13 3.91 1nenD1 VAL 102 HB -0.02 0.16 0.21 -0.04 2.12 2.43 1nenD1 VAL 102 HG13 0.06 -0.03 -0.06 -0.04 0.97 0.90 1nenD1 VAL 102 HG23 0.03 0.05 0.08 -0.04 0.95 1.06 1nenD1 VAL 103 H -0.08 0.67 -0.15 -0.55 8.24 8.13 1nenD1 VAL 103 HA 0.06 -0.03 0.45 -0.75 4.13 3.86 1nenD1 VAL 103 HB -0.11 0.16 0.16 -0.04 2.12 2.29 1nenD1 VAL 103 HG13 0.03 -0.03 -0.08 -0.04 0.97 0.84 1nenD1 VAL 103 HG23 -0.03 0.05 0.02 -0.04 0.95 0.95 1nenD1 TYR 104 H 0.02 0.57 -0.15 -0.55 8.29 8.17 1nenD1 TYR 104 HA 0.12 -0.00 0.42 -0.75 4.56 4.35 1nenD1 TYR 104 HB2 0.08 0.30 0.26 -0.04 3.06 3.66 1nenD1 TYR 104 HB3 0.08 -0.08 0.02 -0.04 2.98 2.96 1nenD1 TYR 104 HD2 0.06 -0.04 0.00 -0.04 7.15 7.13 1nenD1 TYR 104 HE2 0.03 -0.03 -0.04 -0.04 6.85 6.77 1nenD1 VAL 105 H 0.24 0.50 -0.12 -0.55 8.24 8.31 1nenD1 VAL 105 HA 0.18 -0.02 0.37 -0.75 4.13 3.91 1nenD1 VAL 105 HB 0.24 0.17 0.14 -0.04 2.12 2.63 1nenD1 VAL 105 HG13 0.39 -0.02 -0.07 -0.04 0.97 1.23 1nenD1 VAL 105 HG23 0.25 0.03 -0.07 -0.04 0.95 1.11 1nenD1 ILE 106 H 0.18 0.53 -0.09 -0.55 8.25 8.32 1nenD1 ILE 106 HA 0.18 0.01 0.47 -0.75 4.18 4.09 1nenD1 ILE 106 HB 0.11 0.05 0.17 -0.04 1.89 2.18 1nenD1 ILE 106 HG12 0.05 -0.06 0.04 -0.04 1.49 1.48 1nenD1 ILE 106 HG13 0.11 0.21 0.12 -0.04 1.21 1.60 1nenD1 ILE 106 HG23 0.08 -0.02 -0.08 -0.04 0.93 0.87 1nenD1 ILE 106 HD13 0.05 -0.02 -0.06 -0.04 0.88 0.80 1nenD1 TYR 107 H 0.24 0.81 -0.07 -0.55 8.29 8.72 1nenD1 TYR 107 HA -0.05 -0.01 0.46 -0.75 4.56 4.21 1nenD1 TYR 107 HB2 0.05 0.02 0.13 -0.04 3.06 3.21 1nenD1 TYR 107 HB3 0.07 0.14 0.16 -0.04 2.98 3.31 1nenD1 TYR 107 HD2 -0.00 0.01 0.01 -0.04 7.15 7.12 1nenD1 TYR 107 HE2 -0.01 -0.00 -0.03 -0.04 6.85 6.76 1nenD1 GLY 108 H 0.09 0.49 -0.28 -0.55 8.43 8.18 1nenD1 GLY 108 HA2 -0.23 -0.02 0.37 -0.51 4.01 3.62 1nenD1 GLY 108 HA3 -0.09 0.06 0.30 -0.51 4.01 3.77 1nenD1 PHE 109 H 0.14 0.50 -0.12 -0.55 8.34 8.30 1nenD1 PHE 109 HA -0.17 -0.01 0.45 -0.75 4.62 4.14 1nenD1 PHE 109 HB2 -0.13 0.18 0.22 -0.04 3.15 3.37 1nenD1 PHE 109 HB3 -0.12 -0.04 -0.01 -0.04 3.06 2.85 1nenD1 PHE 109 HD2 0.14 0.16 0.04 -0.04 7.28 7.58 1nenD1 PHE 109 HE2 0.04 -0.02 -0.01 -0.04 7.38 7.35 1nenD1 PHE 109 HZ -0.03 -0.02 -0.01 -0.04 7.32 7.22 1nenD1 VAL 110 H -0.43 0.52 -0.09 -0.55 8.24 7.69 1nenD1 VAL 110 HA -2.37 -0.03 0.31 -0.75 4.13 1.29 1nenD1 VAL 110 HB -0.28 0.10 0.19 -0.04 2.12 2.08 1nenD1 VAL 110 HG13 -0.13 -0.02 -0.13 -0.04 0.97 0.65 1nenD1 VAL 110 HG23 -0.13 0.03 0.06 -0.04 0.95 0.87 1nenD1 VAL 111 H -0.59 0.68 -0.16 -0.55 8.24 7.62 1nenD1 VAL 111 HA -0.35 0.01 0.42 -0.75 4.13 3.45 1nenD1 VAL 111 HB -0.46 0.09 0.13 -0.04 2.12 1.84 1nenD1 VAL 111 HG13 -0.28 -0.02 -0.16 -0.04 0.97 0.47 1nenD1 VAL 111 HG23 -0.94 0.02 0.00 -0.04 0.95 -0.01 1nenD1 VAL 112 H -0.34 0.63 -0.04 -0.55 8.24 7.93 1nenD1 VAL 112 HA -0.12 -0.01 0.42 -0.75 4.13 3.66 1nenD1 VAL 112 HB -0.21 0.16 0.24 -0.04 2.12 2.27 1nenD1 VAL 112 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 1nenD1 VAL 112 HG23 -0.11 -0.02 0.05 -0.04 0.95 0.83 1nenD1 TRP 113 H -0.18 0.63 0.04 -0.55 7.97 7.91 1nenD1 TRP 113 HA -0.01 0.03 0.43 -0.75 4.62 4.32 1nenD1 TRP 113 HB2 0.02 -0.04 0.10 -0.04 3.23 3.27 1nenD1 TRP 113 HB3 0.05 -0.05 0.09 -0.04 3.23 3.28 1nenD1 TRP 113 HD1 0.01 0.03 -0.53 -0.04 7.22 6.69 1nenD1 TRP 113 HE1 0.03 -0.05 -0.03 -0.04 10.20 10.11 1nenD1 TRP 113 HE3 0.17 -0.03 -0.06 -0.04 7.59 7.64 1nenD1 TRP 113 HZ2 0.03 -0.02 -0.02 -0.04 7.44 7.39 1nenD1 TRP 113 HZ3 0.02 -0.04 -0.06 -0.04 7.13 7.01 1nenD1 TRP 113 HH2 0.01 -0.03 -0.03 -0.04 7.19 7.10 1nenD1 GLY 114 H -0.18 0.25 -0.68 -0.55 8.43 7.28 1nenD1 GLY 114 HA2 0.24 0.01 0.43 -0.51 4.01 4.18 1nenD1 GLY 114 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 1nenD1 VAL 115 H 0.02 0.40 -0.57 -0.55 8.24 7.54 1nenD1 VAL 115 HA 0.00 0.18 0.80 -0.75 4.13 4.35 1nenD1 VAL 115 HB -0.06 0.12 0.03 -0.04 2.12 2.17 1nenD1 VAL 115 HG13 -0.10 -0.04 -0.00 -0.04 0.97 0.79 1nenD1 VAL 115 HG23 -0.15 0.07 -0.12 -0.04 0.95 0.71