============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. HIS 2 0.900 59.565 85.164 19.769 -99.200 -91.000 TRP 19 1.040 74.799 70.751 32.487 -99.200 -91.000 TRP6 19 1.020 74.942 69.426 34.436 -99.200 -91.000 PHE 33 1.000 65.663 71.975 25.216 -99.200 -91.000 HIS 37 0.900 75.370 77.622 24.133 -99.200 -91.000 HIS 38 0.900 74.104 84.566 29.113 -99.200 -91.000 TRP 48 1.040 64.646 84.027 40.601 -99.200 -91.000 TRP6 48 1.020 64.683 86.388 40.781 -99.200 -91.000 HIS 65 0.900 82.675 72.039 39.223 -99.200 -91.000 HIS 70 0.900 65.314 80.068 41.138 -99.200 -91.000 TYR 71 0.840 57.113 78.858 38.794 -99.200 -91.000 PHE 81 1.000 62.801 69.662 41.273 -99.200 -91.000 HIS 85 0.900 78.283 65.777 35.059 -99.200 -91.000 HIS 86 0.900 78.076 64.031 42.742 -99.200 -91.000 HIS 92 0.900 73.426 64.193 34.990 -99.200 -91.000 PHE 108 1.000 57.999 69.100 40.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d0pB1 ASN 4 HA 0.04 -0.05 0.24 -0.75 4.76 4.24 2d0pB1 ASN 4 HB2 0.03 -0.02 -0.04 -0.04 2.88 2.81 2d0pB1 ASN 4 HB3 0.02 -0.02 0.06 -0.04 2.79 2.80 2d0pB1 ASN 4 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 2d0pB1 ASN 4 HD22 0.02 0.01 0.07 -0.04 7.74 7.80 2d0pB1 HIS 5 H 0.06 0.26 0.18 -0.55 8.41 8.37 2d0pB1 HIS 5 HA -0.00 -0.02 0.39 -0.75 4.63 4.24 2d0pB1 HIS 5 HB2 -0.01 0.42 -0.09 -0.04 3.26 3.55 2d0pB1 HIS 5 HB3 -0.01 0.00 -0.20 -0.04 3.20 2.95 2d0pB1 HIS 5 HD2 -0.00 0.00 0.10 -0.04 6.97 7.02 2d0pB1 HIS 5 HE1 -0.00 0.05 0.02 -0.04 7.75 7.77 2d0pB1 SER 6 H -0.95 0.15 0.06 -0.55 8.46 7.17 2d0pB1 SER 6 HA -0.06 0.13 0.47 -0.75 4.49 4.29 2d0pB1 SER 6 HB2 -0.13 -0.22 0.19 -0.04 3.95 3.76 2d0pB1 SER 6 HB3 -0.07 0.03 0.17 -0.04 3.93 4.03 2d0pB1 ALA 7 H -0.12 0.03 0.10 -0.55 8.40 7.87 2d0pB1 ALA 7 HA -0.03 0.05 0.08 -0.75 4.34 3.68 2d0pB1 ALA 7 HB3 -0.04 0.02 0.06 -0.04 1.41 1.41 2d0pB1 PRO 8 HA 0.03 0.08 0.54 -0.51 4.44 4.57 2d0pB1 PRO 8 HB2 0.02 0.03 -0.04 -0.04 2.28 2.25 2d0pB1 PRO 8 HB3 0.02 0.03 0.03 -0.04 2.02 2.06 2d0pB1 PRO 8 HG2 0.01 0.06 0.13 -0.04 2.03 2.19 2d0pB1 PRO 8 HG3 0.01 0.03 0.06 -0.04 2.03 2.09 2d0pB1 PRO 8 HD2 -0.01 0.06 0.14 -0.04 3.68 3.84 2d0pB1 PRO 8 HD3 -0.00 0.08 0.07 -0.04 3.65 3.75 2d0pB1 ALA 9 H 0.04 0.20 0.26 -0.55 8.40 8.35 2d0pB1 ALA 9 HA 0.05 0.27 0.94 -0.75 4.34 4.84 2d0pB1 ALA 9 HB3 0.04 -0.04 -0.24 -0.04 1.41 1.12 2d0pB1 ILE 10 H 0.10 0.42 0.24 -0.55 8.25 8.46 2d0pB1 ILE 10 HA 0.07 0.17 0.62 -0.75 4.18 4.29 2d0pB1 ILE 10 HB 0.17 -0.04 0.07 -0.04 1.89 2.05 2d0pB1 ILE 10 HG12 0.08 0.00 0.08 -0.04 1.49 1.61 2d0pB1 ILE 10 HG13 0.10 0.10 0.06 -0.04 1.21 1.43 2d0pB1 ILE 10 HG23 0.04 -0.01 -0.22 -0.04 0.93 0.70 2d0pB1 ILE 10 HD13 0.06 -0.01 -0.09 -0.04 0.88 0.81 2d0pB1 ALA 11 H 0.05 0.36 0.29 -0.55 8.40 8.55 2d0pB1 ALA 11 HA 0.07 0.13 1.01 -0.75 4.34 4.80 2d0pB1 ALA 11 HB3 0.03 0.03 -0.01 -0.04 1.41 1.42 2d0pB1 ILE 12 H 0.06 0.47 0.26 -0.55 8.25 8.49 2d0pB1 ILE 12 HA 0.01 0.39 1.25 -0.75 4.18 5.07 2d0pB1 ILE 12 HB 0.02 0.13 0.14 -0.04 1.89 2.13 2d0pB1 ILE 12 HG12 -0.06 0.00 -0.20 -0.04 1.49 1.20 2d0pB1 ILE 12 HG13 0.01 -0.04 -0.45 -0.04 1.21 0.69 2d0pB1 ILE 12 HG23 -0.05 -0.06 -0.29 -0.04 0.93 0.49 2d0pB1 ILE 12 HD13 -0.29 -0.01 -0.19 -0.04 0.88 0.35 2d0pB1 ALA 13 H 0.02 0.72 0.41 -0.55 8.40 9.02 2d0pB1 ALA 13 HA 0.09 0.39 1.10 -0.75 4.34 5.17 2d0pB1 ALA 13 HB3 0.14 -0.02 0.05 -0.04 1.41 1.54 2d0pB1 VAL 14 H 0.00 0.72 0.28 -0.55 8.24 8.68 2d0pB1 VAL 14 HA 0.14 0.22 0.93 -0.75 4.13 4.67 2d0pB1 VAL 14 HB 0.07 -0.02 0.04 -0.04 2.12 2.18 2d0pB1 VAL 14 HG13 0.27 -0.02 -0.20 -0.04 0.97 0.97 2d0pB1 VAL 14 HG23 0.04 0.03 -0.21 -0.04 0.95 0.77 2d0pB1 ILE 15 H 0.17 0.61 0.32 -0.55 8.25 8.81 2d0pB1 ILE 15 HA 0.15 0.46 0.81 -0.75 4.18 4.85 2d0pB1 ILE 15 HB 0.13 -0.11 0.27 -0.04 1.89 2.14 2d0pB1 ILE 15 HG12 0.09 -0.03 -0.20 -0.04 1.49 1.32 2d0pB1 ILE 15 HG13 0.13 0.04 -0.30 -0.04 1.21 1.04 2d0pB1 ILE 15 HG23 0.09 0.02 -0.09 -0.04 0.93 0.91 2d0pB1 ILE 15 HD13 0.11 -0.03 -0.19 -0.04 0.88 0.73 2d0pB1 ASP 16 H 0.11 0.47 0.26 -0.55 8.40 8.69 2d0pB1 ASP 16 HA 0.05 0.07 0.37 -0.75 4.63 4.36 2d0pB1 ASP 16 HB2 0.05 0.05 -0.16 -0.04 2.71 2.61 2d0pB1 ASP 16 HB3 0.02 -0.02 0.29 -0.04 2.70 2.94 2d0pB1 GLY 17 H 0.14 0.18 -0.25 -0.55 8.43 7.94 2d0pB1 GLY 17 HA2 0.16 -0.01 0.20 -0.51 4.01 3.86 2d0pB1 GLY 17 HA3 0.02 0.10 0.17 -0.51 4.01 3.80 2d0pB1 CYS 18 H 0.11 0.26 -0.74 -0.55 8.50 7.57 2d0pB1 CYS 18 HA -0.08 0.13 0.47 -0.75 4.58 4.34 2d0pB1 CYS 18 HB2 -0.13 -0.01 -0.15 -0.04 2.97 2.63 2d0pB1 CYS 18 HB3 0.04 0.12 -0.04 -0.04 2.97 3.05 2d0pB1 ASP 19 H 0.15 -0.02 -0.90 -0.55 8.40 7.08 2d0pB1 ASP 19 HA 0.34 0.03 0.06 -0.75 4.63 4.30 2d0pB1 ASP 19 HB2 0.19 0.06 -0.09 -0.04 2.71 2.83 2d0pB1 ASP 19 HB3 0.24 -0.02 -0.09 -0.04 2.70 2.79 2d0pB1 GLY 20 H -0.02 0.30 -0.68 -0.55 8.43 7.48 2d0pB1 GLY 20 HA2 -0.01 0.05 0.43 -0.51 4.01 3.97 2d0pB1 GLY 20 HA3 -0.06 0.07 0.23 -0.51 4.01 3.73 2d0pB1 LEU 21 H -0.33 0.87 -0.07 -0.55 8.37 8.30 2d0pB1 LEU 21 HA -0.18 0.06 0.33 -0.75 4.35 3.79 2d0pB1 LEU 21 HB2 -1.39 0.08 -0.00 -0.04 1.64 0.28 2d0pB1 LEU 21 HB3 -0.65 -0.02 -0.01 -0.04 1.64 0.91 2d0pB1 LEU 21 HG -0.50 -0.03 0.02 -0.04 1.64 1.09 2d0pB1 LEU 21 HD13 -0.31 -0.03 0.10 -0.04 0.93 0.64 2d0pB1 LEU 21 HD23 -0.72 -0.03 0.04 -0.04 0.89 0.15 2d0pB1 TRP 22 H -0.01 0.26 -0.57 -0.55 7.97 7.11 2d0pB1 TRP 22 HA 0.11 0.13 0.24 -0.75 4.62 4.34 2d0pB1 TRP 22 HB2 0.03 0.04 -0.09 -0.04 3.23 3.18 2d0pB1 TRP 22 HB3 0.02 -0.04 -0.01 -0.04 3.23 3.15 2d0pB1 TRP 22 HD1 0.05 -0.09 -0.38 -0.04 7.22 6.75 2d0pB1 TRP 22 HE1 0.05 0.09 -0.36 -0.04 10.20 9.94 2d0pB1 TRP 22 HE3 0.21 -0.00 -0.22 -0.04 7.59 7.54 2d0pB1 TRP 22 HZ2 0.09 0.05 -0.42 -0.04 7.44 7.11 2d0pB1 TRP 22 HZ3 -0.03 0.08 -0.19 -0.04 7.13 6.95 2d0pB1 TRP 22 HH2 0.10 0.06 -0.19 -0.04 7.19 7.12 2d0pB1 ARG 23 H 0.09 0.36 -0.58 -0.55 8.46 7.77 2d0pB1 ARG 23 HA 0.10 0.08 0.28 -0.75 4.34 4.05 2d0pB1 ARG 23 HB2 0.02 0.05 0.08 -0.04 1.90 2.01 2d0pB1 ARG 23 HB3 0.04 -0.03 -0.04 -0.04 1.80 1.73 2d0pB1 ARG 23 HG2 0.05 0.05 0.03 -0.04 1.67 1.76 2d0pB1 ARG 23 HG3 0.02 0.07 0.05 -0.04 1.67 1.77 2d0pB1 ARG 23 HD2 0.06 -0.03 -0.03 -0.04 3.22 3.19 2d0pB1 ARG 23 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 2d0pB1 GLU 24 H 0.07 0.22 -0.17 -0.55 8.60 8.17 2d0pB1 GLU 24 HA 0.05 0.08 0.10 -0.75 4.29 3.76 2d0pB1 GLU 24 HB2 0.04 0.05 0.01 -0.04 2.09 2.16 2d0pB1 GLU 24 HB3 0.05 -0.01 0.03 -0.04 1.99 2.02 2d0pB1 GLU 24 HG2 0.01 -0.02 -0.02 -0.04 2.34 2.27 2d0pB1 GLU 24 HG3 -0.04 0.02 0.03 -0.04 2.34 2.32 2d0pB1 VAL 25 H 0.17 0.26 -0.50 -0.55 8.24 7.61 2d0pB1 VAL 25 HA 0.01 0.17 0.59 -0.75 4.13 4.15 2d0pB1 VAL 25 HB 0.03 0.06 -0.05 -0.04 2.12 2.12 2d0pB1 VAL 25 HG13 -0.15 -0.01 -0.16 -0.04 0.97 0.61 2d0pB1 VAL 25 HG23 0.11 0.15 -0.03 -0.04 0.95 1.14 2d0pB1 LEU 26 H 0.03 0.48 -0.09 -0.55 8.37 8.25 2d0pB1 LEU 26 HA -0.32 0.11 0.63 -0.75 4.35 4.02 2d0pB1 LEU 26 HB2 0.04 0.16 0.05 -0.04 1.64 1.85 2d0pB1 LEU 26 HB3 -0.14 -0.03 0.01 -0.04 1.64 1.44 2d0pB1 LEU 26 HG 0.04 0.21 -0.06 -0.04 1.64 1.80 2d0pB1 LEU 26 HD13 0.02 -0.02 -0.12 -0.04 0.93 0.76 2d0pB1 LEU 26 HD23 -0.34 -0.04 -0.21 -0.04 0.89 0.25 2d0pB1 LEU 27 H 0.04 0.15 -0.40 -0.55 8.37 7.62 2d0pB1 LEU 27 HA 0.09 0.09 0.49 -0.75 4.35 4.26 2d0pB1 LEU 27 HB2 0.04 0.11 0.11 -0.04 1.64 1.86 2d0pB1 LEU 27 HB3 0.05 -0.01 -0.07 -0.04 1.64 1.57 2d0pB1 LEU 27 HG 0.06 0.12 -0.18 -0.04 1.64 1.60 2d0pB1 LEU 27 HD13 0.03 -0.02 -0.07 -0.04 0.93 0.83 2d0pB1 LEU 27 HD23 0.06 0.00 -0.08 -0.04 0.89 0.84 2d0pB1 GLY 28 H 0.02 0.43 -0.11 -0.55 8.43 8.23 2d0pB1 GLY 28 HA2 0.02 -0.01 0.31 -0.51 4.01 3.82 2d0pB1 GLY 28 HA3 0.00 0.16 0.34 -0.51 4.01 4.01 2d0pB1 ILE 29 H 0.00 0.13 -0.79 -0.55 8.25 7.04 2d0pB1 ILE 29 HA 0.05 0.16 0.51 -0.75 4.18 4.14 2d0pB1 ILE 29 HB 0.04 0.06 0.08 -0.04 1.89 2.04 2d0pB1 ILE 29 HG12 -0.03 0.08 -0.01 -0.04 1.49 1.49 2d0pB1 ILE 29 HG13 -0.09 0.17 0.07 -0.04 1.21 1.32 2d0pB1 ILE 29 HG23 0.25 0.01 -0.16 -0.04 0.93 0.99 2d0pB1 ILE 29 HD13 -0.34 -0.05 -0.07 -0.04 0.88 0.38 2d0pB1 GLU 30 H 0.21 0.37 -0.02 -0.55 8.60 8.61 2d0pB1 GLU 30 HA 0.12 0.08 0.06 -0.75 4.29 3.80 2d0pB1 GLU 30 HB2 0.08 -0.03 0.06 -0.04 2.09 2.16 2d0pB1 GLU 30 HB3 0.24 0.01 0.10 -0.04 1.99 2.31 2d0pB1 GLU 30 HG2 0.15 0.06 0.12 -0.04 2.34 2.63 2d0pB1 GLU 30 HG3 0.08 0.04 -0.16 -0.04 2.34 2.26 2d0pB1 GLU 31 H 0.07 0.46 -0.55 -0.55 8.60 8.03 2d0pB1 GLU 31 HA 0.04 0.02 0.55 -0.75 4.29 4.15 2d0pB1 GLU 31 HB2 0.04 -0.05 0.00 -0.04 2.09 2.04 2d0pB1 GLU 31 HB3 0.03 0.06 0.02 -0.04 1.99 2.06 2d0pB1 GLU 31 HG2 0.02 -0.07 -0.07 -0.04 2.34 2.18 2d0pB1 GLU 31 HG3 0.02 0.05 -0.27 -0.04 2.34 2.10 2d0pB1 GLU 32 H 0.05 0.43 -0.06 -0.55 8.60 8.48 2d0pB1 GLU 32 HA 0.03 0.02 0.48 -0.75 4.29 4.06 2d0pB1 GLU 32 HB2 0.05 0.16 0.20 -0.04 2.09 2.46 2d0pB1 GLU 32 HB3 0.04 -0.05 0.08 -0.04 1.99 2.02 2d0pB1 GLU 32 HG2 0.03 -0.03 0.08 -0.04 2.34 2.37 2d0pB1 GLU 32 HG3 0.04 -0.08 0.12 -0.04 2.34 2.37 2d0pB1 GLY 33 H 0.06 0.20 -0.69 -0.55 8.43 7.45 2d0pB1 GLY 33 HA2 0.03 0.06 0.13 -0.51 4.01 3.72 2d0pB1 GLY 33 HA3 0.03 0.06 0.05 -0.51 4.01 3.64 2d0pB1 ILE 34 H 0.07 0.12 -0.34 -0.55 8.25 7.55 2d0pB1 ILE 34 HA 0.05 0.24 0.85 -0.75 4.18 4.56 2d0pB1 ILE 34 HB 0.09 -0.10 -0.00 -0.04 1.89 1.84 2d0pB1 ILE 34 HG12 0.05 0.05 -0.20 -0.04 1.49 1.35 2d0pB1 ILE 34 HG13 0.06 -0.02 0.01 -0.04 1.21 1.21 2d0pB1 ILE 34 HG23 0.08 0.04 -0.10 -0.04 0.93 0.91 2d0pB1 ILE 34 HD13 0.04 0.03 -0.06 -0.04 0.88 0.85 2d0pB1 PRO 35 HA -0.05 0.03 0.53 -0.51 4.44 4.43 2d0pB1 PRO 35 HB2 -0.04 0.02 -0.04 -0.04 2.28 2.17 2d0pB1 PRO 35 HB3 -0.05 -0.02 0.07 -0.04 2.02 1.98 2d0pB1 PRO 35 HG2 0.02 0.26 0.24 -0.04 2.03 2.51 2d0pB1 PRO 35 HG3 -0.00 -0.02 0.07 -0.04 2.03 2.04 2d0pB1 PRO 35 HD2 0.04 0.08 0.29 -0.04 3.68 4.05 2d0pB1 PRO 35 HD3 0.02 0.22 0.24 -0.04 3.65 4.08 2d0pB1 PHE 36 H -0.38 0.19 0.22 -0.55 8.34 7.82 2d0pB1 PHE 36 HA 0.02 0.27 0.65 -0.75 4.62 4.80 2d0pB1 PHE 36 HB2 0.01 -0.03 -0.05 -0.04 3.15 3.04 2d0pB1 PHE 36 HB3 0.02 0.07 -0.21 -0.04 3.06 2.89 2d0pB1 PHE 36 HD2 0.02 0.08 -0.35 -0.04 7.28 6.98 2d0pB1 PHE 36 HE2 0.03 -0.01 -0.07 -0.04 7.38 7.29 2d0pB1 PHE 36 HZ 0.04 -0.04 -0.06 -0.04 7.32 7.22 2d0pB1 ARG 37 H 0.25 0.40 0.17 -0.55 8.46 8.74 2d0pB1 ARG 37 HA 0.07 0.12 0.88 -0.75 4.34 4.66 2d0pB1 ARG 37 HB2 0.07 0.02 0.05 -0.04 1.90 2.00 2d0pB1 ARG 37 HB3 0.04 0.00 0.06 -0.04 1.80 1.87 2d0pB1 ARG 37 HG2 0.03 -0.06 -0.54 -0.04 1.67 1.06 2d0pB1 ARG 37 HG3 0.04 0.04 -0.08 -0.04 1.67 1.63 2d0pB1 ARG 37 HD2 -0.00 -0.06 0.05 -0.04 3.22 3.17 2d0pB1 ARG 37 HD3 -0.07 0.21 0.03 -0.04 3.22 3.35 2d0pB1 LEU 38 H 0.07 0.19 0.18 -0.55 8.37 8.27 2d0pB1 LEU 38 HA 0.00 0.22 1.03 -0.75 4.35 4.85 2d0pB1 LEU 38 HB2 -0.05 -0.01 0.04 -0.04 1.64 1.58 2d0pB1 LEU 38 HB3 -0.21 -0.06 -0.04 -0.04 1.64 1.28 2d0pB1 LEU 38 HG 0.28 0.00 -0.39 -0.04 1.64 1.50 2d0pB1 LEU 38 HD13 0.18 0.01 -0.03 -0.04 0.93 1.05 2d0pB1 LEU 38 HD23 0.13 -0.01 -0.13 -0.04 0.89 0.84 2d0pB1 GLN 39 H -0.09 0.79 0.37 -0.55 8.47 9.00 2d0pB1 GLN 39 HA -0.12 0.11 0.73 -0.75 4.36 4.33 2d0pB1 GLN 39 HB2 -0.00 0.06 -0.00 -0.04 2.15 2.17 2d0pB1 GLN 39 HB3 -0.03 -0.07 0.05 -0.04 2.02 1.93 2d0pB1 GLN 39 HG2 -0.16 -0.01 0.02 -0.04 2.40 2.21 2d0pB1 GLN 39 HG3 -0.04 0.06 0.10 -0.04 2.39 2.47 2d0pB1 GLN 39 HE21 0.05 0.02 -0.03 -0.04 6.97 6.96 2d0pB1 GLN 39 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.60 2d0pB1 HIS 40 H -0.05 0.20 0.11 -0.55 8.41 8.12 2d0pB1 HIS 40 HA 0.02 0.19 0.91 -0.75 4.63 5.00 2d0pB1 HIS 40 HB2 -0.03 0.02 0.15 -0.04 3.26 3.37 2d0pB1 HIS 40 HB3 0.01 -0.02 0.04 -0.04 3.20 3.19 2d0pB1 HIS 40 HD2 0.00 0.06 0.00 -0.04 6.97 6.99 2d0pB1 HIS 40 HE1 0.07 -0.01 -0.08 -0.04 7.75 7.68 2d0pB1 HIS 41 H 0.18 0.55 0.23 -0.55 8.41 8.82 2d0pB1 HIS 41 HA 0.07 0.25 0.97 -0.75 4.63 5.17 2d0pB1 HIS 41 HB2 0.06 -0.08 -0.13 -0.04 3.26 3.07 2d0pB1 HIS 41 HB3 0.05 0.10 -0.07 -0.04 3.20 3.23 2d0pB1 HIS 41 HD2 0.03 -0.03 -0.17 -0.04 6.97 6.76 2d0pB1 HIS 41 HE1 0.02 0.01 -0.06 -0.04 7.75 7.69 2d0pB1 PRO 42 HA 0.07 0.00 0.45 -0.51 4.44 4.46 2d0pB1 PRO 42 HB2 0.06 0.03 0.08 -0.04 2.28 2.40 2d0pB1 PRO 42 HB3 0.05 0.04 0.14 -0.04 2.02 2.22 2d0pB1 PRO 42 HG2 0.09 -0.03 0.18 -0.04 2.03 2.23 2d0pB1 PRO 42 HG3 0.08 0.08 0.12 -0.04 2.03 2.27 2d0pB1 PRO 42 HD2 0.23 0.14 0.24 -0.04 3.68 4.25 2d0pB1 PRO 42 HD3 0.09 0.18 0.22 -0.04 3.65 4.10 2d0pB1 ALA 43 H 0.09 0.23 0.07 -0.55 8.40 8.23 2d0pB1 ALA 43 HA 0.08 0.15 0.54 -0.75 4.34 4.36 2d0pB1 ALA 43 HB3 0.05 0.00 0.01 -0.04 1.41 1.44 2d0pB1 GLY 44 H 0.05 0.29 0.15 -0.55 8.43 8.38 2d0pB1 GLY 44 HA2 0.01 0.05 0.28 -0.51 4.01 3.85 2d0pB1 GLY 44 HA3 0.00 0.15 0.37 -0.51 4.01 4.02 2d0pB1 GLU 45 H 0.01 0.19 0.09 -0.55 8.60 8.35 2d0pB1 GLU 45 HA 0.03 0.11 0.72 -0.75 4.29 4.41 2d0pB1 GLU 45 HB2 0.02 0.08 0.12 -0.04 2.09 2.26 2d0pB1 GLU 45 HB3 0.02 -0.06 0.10 -0.04 1.99 2.01 2d0pB1 GLU 45 HG2 0.02 0.08 0.05 -0.04 2.34 2.45 2d0pB1 GLU 45 HG3 0.01 0.08 0.01 -0.04 2.34 2.40 2d0pB1 VAL 46 H 0.05 0.19 0.14 -0.55 8.24 8.06 2d0pB1 VAL 46 HA 0.06 0.08 0.17 -0.75 4.13 3.68 2d0pB1 VAL 46 HB 0.08 -0.00 0.11 -0.04 2.12 2.27 2d0pB1 VAL 46 HG13 0.04 -0.03 0.10 -0.04 0.97 1.05 2d0pB1 VAL 46 HG23 0.03 0.04 -0.22 -0.04 0.95 0.76 2d0pB1 VAL 47 H 0.04 0.10 -0.08 -0.55 8.24 7.75 2d0pB1 VAL 47 HA 0.07 0.11 0.19 -0.75 4.13 3.75 2d0pB1 VAL 47 HB 0.02 -0.09 0.07 -0.04 2.12 2.08 2d0pB1 VAL 47 HG13 0.04 0.05 -0.20 -0.04 0.97 0.81 2d0pB1 VAL 47 HG23 -0.00 0.01 -0.01 -0.04 0.95 0.91 2d0pB1 ASP 48 H 0.05 0.02 -0.18 -0.55 8.40 7.75 2d0pB1 ASP 48 HA 0.11 0.12 0.37 -0.75 4.63 4.47 2d0pB1 ASP 48 HB2 0.02 0.03 0.05 -0.04 2.71 2.76 2d0pB1 ASP 48 HB3 0.04 -0.07 0.04 -0.04 2.70 2.67 2d0pB1 SER 49 H 0.06 0.44 -0.38 -0.55 8.46 8.03 2d0pB1 SER 49 HA 0.02 0.00 0.35 -0.75 4.49 4.11 2d0pB1 SER 49 HB2 0.04 0.20 0.14 -0.04 3.95 4.29 2d0pB1 SER 49 HB3 0.01 -0.04 -0.06 -0.04 3.93 3.80 2d0pB1 ALA 50 H 0.10 0.61 0.00 -0.55 8.40 8.56 2d0pB1 ALA 50 HA 0.07 -0.04 0.01 -0.75 4.34 3.62 2d0pB1 ALA 50 HB3 0.15 0.05 0.08 -0.04 1.41 1.64 2d0pB1 TRP 51 H 0.34 0.53 -0.29 -0.55 7.97 8.01 2d0pB1 TRP 51 HA -0.35 -0.01 0.34 -0.75 4.62 3.85 2d0pB1 TRP 51 HB2 -0.29 0.06 0.06 -0.04 3.23 3.03 2d0pB1 TRP 51 HB3 -0.14 0.06 0.14 -0.04 3.23 3.24 2d0pB1 TRP 51 HD1 -1.83 -0.08 -0.13 -0.04 7.22 5.13 2d0pB1 TRP 51 HE1 -0.20 0.42 -0.14 -0.04 10.20 10.24 2d0pB1 TRP 51 HE3 -0.09 0.01 -0.05 -0.04 7.59 7.41 2d0pB1 TRP 51 HZ2 -0.09 0.16 0.08 -0.04 7.44 7.55 2d0pB1 TRP 51 HZ3 -0.06 -0.03 -0.02 -0.04 7.13 6.98 2d0pB1 TRP 51 HH2 -0.06 -0.01 0.02 -0.04 7.19 7.09 2d0pB1 GLN 52 H 0.18 0.69 0.05 -0.55 8.47 8.84 2d0pB1 GLN 52 HA -0.22 0.00 0.31 -0.75 4.36 3.70 2d0pB1 GLN 52 HB2 0.08 0.11 0.13 -0.04 2.15 2.42 2d0pB1 GLN 52 HB3 -0.02 0.01 -0.06 -0.04 2.02 1.91 2d0pB1 GLN 52 HG2 -0.02 -0.01 -0.02 -0.04 2.40 2.31 2d0pB1 GLN 52 HG3 -0.05 0.01 0.05 -0.04 2.39 2.36 2d0pB1 GLN 52 HE21 0.06 -0.05 -0.03 -0.04 6.97 6.91 2d0pB1 GLN 52 HE22 0.02 0.02 -0.02 -0.04 7.69 7.67 2d0pB1 ALA 53 H -0.00 0.72 -0.44 -0.55 8.40 8.13 2d0pB1 ALA 53 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 2d0pB1 ALA 53 HB3 0.02 0.07 -0.01 -0.04 1.41 1.45 2d0pB1 ALA 54 H -0.06 0.61 -0.01 -0.55 8.40 8.40 2d0pB1 ALA 54 HA -0.04 -0.04 -0.22 -0.75 4.34 3.28 2d0pB1 ALA 54 HB3 -0.14 0.05 -0.01 -0.04 1.41 1.28 2d0pB1 ARG 55 H -0.38 0.45 -0.43 -0.55 8.46 7.54 2d0pB1 ARG 55 HA -0.38 -0.02 0.31 -0.75 4.34 3.49 2d0pB1 ARG 55 HB2 -0.42 0.08 0.11 -0.04 1.90 1.62 2d0pB1 ARG 55 HB3 -0.34 -0.05 -0.02 -0.04 1.80 1.35 2d0pB1 ARG 55 HG2 -0.75 0.00 0.03 -0.04 1.67 0.92 2d0pB1 ARG 55 HG3 -1.48 0.04 -0.06 -0.04 1.67 0.13 2d0pB1 ARG 55 HD2 -1.44 -0.02 -0.02 -0.04 3.22 1.70 2d0pB1 ARG 55 HD3 -0.68 -0.06 -0.03 -0.04 3.22 2.40 2d0pB1 SER 56 H -0.14 0.42 -0.33 -0.55 8.46 7.87 2d0pB1 SER 56 HA -0.09 0.02 0.50 -0.75 4.49 4.17 2d0pB1 SER 56 HB2 -0.03 -0.09 0.02 -0.04 3.95 3.80 2d0pB1 SER 56 HB3 -0.06 -0.09 0.07 -0.04 3.93 3.81 2d0pB1 SER 57 H -0.07 0.35 -0.27 -0.55 8.46 7.93 2d0pB1 SER 57 HA -0.00 0.13 0.50 -0.75 4.49 4.36 2d0pB1 SER 57 HB2 0.01 -0.05 0.09 -0.04 3.95 3.95 2d0pB1 SER 57 HB3 -0.00 0.01 -0.04 -0.04 3.93 3.85 2d0pB1 PRO 58 HA -0.02 0.11 0.43 -0.51 4.44 4.46 2d0pB1 PRO 58 HB2 0.02 -0.02 0.00 -0.04 2.28 2.24 2d0pB1 PRO 58 HB3 0.01 0.02 0.12 -0.04 2.02 2.13 2d0pB1 PRO 58 HG2 0.04 0.02 0.13 -0.04 2.03 2.18 2d0pB1 PRO 58 HG3 0.02 0.08 0.13 -0.04 2.03 2.22 2d0pB1 PRO 58 HD2 0.03 0.12 0.28 -0.04 3.68 4.06 2d0pB1 PRO 58 HD3 0.01 0.26 0.35 -0.04 3.65 4.23 2d0pB1 LEU 59 H 0.03 0.15 -0.44 -0.55 8.37 7.56 2d0pB1 LEU 59 HA 0.05 0.19 0.74 -0.75 4.35 4.57 2d0pB1 LEU 59 HB2 0.06 0.00 -0.10 -0.04 1.64 1.56 2d0pB1 LEU 59 HB3 0.07 0.01 0.16 -0.04 1.64 1.84 2d0pB1 LEU 59 HG 0.04 0.05 -0.04 -0.04 1.64 1.65 2d0pB1 LEU 59 HD13 0.04 -0.01 -0.42 -0.04 0.93 0.49 2d0pB1 LEU 59 HD23 0.05 0.01 -0.05 -0.04 0.89 0.86 2d0pB1 LEU 60 H -0.00 0.70 -0.48 -0.55 8.37 8.04 2d0pB1 LEU 60 HA -0.09 0.34 0.40 -0.75 4.35 4.25 2d0pB1 LEU 60 HB2 0.19 0.21 0.02 -0.04 1.64 2.03 2d0pB1 LEU 60 HB3 -0.36 -0.30 0.16 -0.04 1.64 1.09 2d0pB1 LEU 60 HG -0.01 0.08 -0.34 -0.04 1.64 1.34 2d0pB1 LEU 60 HD13 -0.13 -0.04 -0.05 -0.04 0.93 0.67 2d0pB1 LEU 60 HD23 -0.14 0.03 -0.00 -0.04 0.89 0.74 2d0pB1 VAL 61 H 0.11 0.08 -0.99 -0.55 8.24 6.88 2d0pB1 VAL 61 HA 0.22 0.15 0.95 -0.75 4.13 4.69 2d0pB1 VAL 61 HB 0.09 -0.08 0.13 -0.04 2.12 2.22 2d0pB1 VAL 61 HG13 0.08 0.04 0.02 -0.04 0.97 1.06 2d0pB1 VAL 61 HG23 0.13 0.07 0.06 -0.04 0.95 1.17 2d0pB1 GLY 62 H 0.10 0.50 0.39 -0.55 8.43 8.87 2d0pB1 GLY 62 HA2 0.03 0.12 0.98 -0.51 4.01 4.63 2d0pB1 GLY 62 HA3 0.02 -0.01 0.15 -0.51 4.01 3.66 2d0pB1 ILE 63 H 0.02 0.98 0.53 -0.55 8.25 9.23 2d0pB1 ILE 63 HA 0.00 0.30 1.22 -0.75 4.18 4.95 2d0pB1 ILE 63 HB -0.06 -0.07 0.03 -0.04 1.89 1.75 2d0pB1 ILE 63 HG12 -0.01 -0.04 -0.45 -0.04 1.49 0.95 2d0pB1 ILE 63 HG13 -0.09 -0.00 -0.15 -0.04 1.21 0.93 2d0pB1 ILE 63 HG23 -0.16 -0.01 -0.14 -0.04 0.93 0.59 2d0pB1 ILE 63 HD13 -0.04 0.03 0.05 -0.04 0.88 0.87 2d0pB1 ALA 64 H -0.02 0.43 0.39 -0.55 8.40 8.66 2d0pB1 ALA 64 HA 0.00 0.22 0.61 -0.75 4.34 4.42 2d0pB1 ALA 64 HB3 0.04 0.02 0.05 -0.04 1.41 1.48 2d0pB1 CYS 65 H 0.05 0.51 0.32 -0.55 8.50 8.84 2d0pB1 CYS 65 HA -0.03 0.14 1.01 -0.75 4.58 4.95 2d0pB1 CYS 65 HB2 -0.37 0.10 -0.13 -0.04 2.97 2.54 2d0pB1 CYS 65 HB3 -0.52 0.03 -0.29 -0.04 2.97 2.15 2d0pB1 ASP 66 H 0.24 0.41 0.27 -0.55 8.40 8.78 2d0pB1 ASP 66 HA 0.22 0.28 0.92 -0.75 4.63 5.29 2d0pB1 ASP 66 HB2 0.12 0.04 0.28 -0.04 2.71 3.12 2d0pB1 ASP 66 HB3 0.14 0.01 0.13 -0.04 2.70 2.94 2d0pB1 ARG 67 H 0.05 0.18 0.20 -0.55 8.46 8.34 2d0pB1 ARG 67 HA -0.13 0.11 0.18 -0.75 4.34 3.75 2d0pB1 ARG 67 HB2 -0.25 -0.02 0.13 -0.04 1.90 1.72 2d0pB1 ARG 67 HB3 -0.28 0.05 0.17 -0.04 1.80 1.70 2d0pB1 ARG 67 HG2 -0.08 -0.01 0.09 -0.04 1.67 1.62 2d0pB1 ARG 67 HG3 -0.03 0.00 0.16 -0.04 1.67 1.76 2d0pB1 ARG 67 HD2 -0.06 0.10 0.07 -0.04 3.22 3.29 2d0pB1 ARG 67 HD3 -0.08 -0.02 0.07 -0.04 3.22 3.15 2d0pB1 HIS 68 H 0.21 -0.08 -0.39 -0.55 8.41 7.61 2d0pB1 HIS 68 HA 0.11 0.23 1.03 -0.75 4.63 5.24 2d0pB1 HIS 68 HB2 0.12 -0.07 0.13 -0.04 3.26 3.40 2d0pB1 HIS 68 HB3 0.12 0.02 0.03 -0.04 3.20 3.32 2d0pB1 HIS 68 HD2 0.06 -0.03 0.01 -0.04 6.97 6.96 2d0pB1 HIS 68 HE1 0.02 0.03 0.00 -0.04 7.75 7.75 2d0pB1 MET 69 H 0.34 0.06 0.17 -0.55 8.47 8.49 2d0pB1 MET 69 HA 0.47 0.19 0.63 -0.75 4.52 5.06 2d0pB1 MET 69 HB2 0.02 0.13 0.06 -0.04 2.15 2.32 2d0pB1 MET 69 HB3 0.12 -0.01 0.22 -0.04 2.03 2.32 2d0pB1 MET 69 HG2 0.12 0.00 -0.14 -0.04 2.63 2.57 2d0pB1 MET 69 HG3 0.17 -0.19 0.02 -0.04 2.56 2.52 2d0pB1 MET 69 HE3 0.04 -0.03 -0.15 -0.04 2.10 1.93 2d0pB1 LEU 70 H -0.44 0.35 0.28 -0.55 8.37 8.01 2d0pB1 LEU 70 HA -0.19 0.13 1.11 -0.75 4.35 4.65 2d0pB1 LEU 70 HB2 -0.53 0.16 0.06 -0.04 1.64 1.29 2d0pB1 LEU 70 HB3 -1.47 -0.06 -0.01 -0.04 1.64 0.05 2d0pB1 LEU 70 HG -0.44 0.02 -0.40 -0.04 1.64 0.78 2d0pB1 LEU 70 HD13 -0.68 0.00 -0.18 -0.04 0.93 0.03 2d0pB1 LEU 70 HD23 -1.03 -0.01 -0.01 -0.04 0.89 -0.20 2d0pB1 VAL 71 H -0.14 0.62 0.37 -0.55 8.24 8.54 2d0pB1 VAL 71 HA -0.11 0.16 0.92 -0.75 4.13 4.35 2d0pB1 VAL 71 HB -0.09 0.18 0.02 -0.04 2.12 2.18 2d0pB1 VAL 71 HG13 -0.06 -0.04 -0.16 -0.04 0.97 0.67 2d0pB1 VAL 71 HG23 0.00 -0.05 -0.04 -0.04 0.95 0.82 2d0pB1 VAL 72 H -0.04 0.29 0.23 -0.55 8.24 8.17 2d0pB1 VAL 72 HA -0.00 0.21 0.93 -0.75 4.13 4.52 2d0pB1 VAL 72 HB 0.03 -0.20 0.20 -0.04 2.12 2.11 2d0pB1 VAL 72 HG13 0.04 0.05 0.04 -0.04 0.97 1.06 2d0pB1 VAL 72 HG23 0.03 0.01 -0.00 -0.04 0.95 0.94 2d0pB1 HIS 73 H 0.13 0.74 0.44 -0.55 8.41 9.17 2d0pB1 HIS 73 HA 0.07 -0.05 0.95 -0.75 4.63 4.84 2d0pB1 HIS 73 HB2 0.11 -0.06 -0.30 -0.04 3.26 2.96 2d0pB1 HIS 73 HB3 0.16 0.11 -0.26 -0.04 3.20 3.16 2d0pB1 HIS 73 HD2 0.19 -0.02 -0.07 -0.04 6.97 7.02 2d0pB1 HIS 73 HE1 0.04 0.22 -0.57 -0.04 7.75 7.39 2d0pB1 TYR 74 H 0.75 0.27 0.19 -0.55 8.29 8.94 2d0pB1 TYR 74 HA 0.04 0.33 0.96 -0.75 4.56 5.13 2d0pB1 TYR 74 HB2 0.07 0.01 -0.14 -0.04 3.06 2.96 2d0pB1 TYR 74 HB3 0.13 -0.06 0.05 -0.04 2.98 3.05 2d0pB1 TYR 74 HD2 0.04 0.05 -0.08 -0.04 7.15 7.12 2d0pB1 TYR 74 HE2 0.02 0.11 -0.03 -0.04 6.85 6.90 2d0pB1 LYS 75 H -0.35 0.54 0.22 -0.55 8.42 8.27 2d0pB1 LYS 75 HA -0.64 0.02 0.21 -0.75 4.32 3.16 2d0pB1 LYS 75 HB2 -0.38 0.15 -0.16 -0.04 1.87 1.44 2d0pB1 LYS 75 HB3 -0.42 -0.02 0.14 -0.04 1.79 1.45 2d0pB1 LYS 75 HG2 -0.30 -0.02 -0.46 -0.04 1.46 0.64 2d0pB1 LYS 75 HG3 -0.38 -0.01 -0.01 -0.04 1.46 1.01 2d0pB1 LYS 75 HD2 -0.24 0.08 -0.01 -0.04 1.69 1.47 2d0pB1 LYS 75 HD3 -0.23 -0.06 -0.11 -0.04 1.68 1.23 2d0pB1 LYS 75 HE2 -0.13 -0.01 -0.02 -0.04 2.99 2.79 2d0pB1 LYS 75 HE3 -0.15 -0.07 -0.04 -0.04 2.99 2.69 2d0pB1 ASN 76 H -0.64 0.04 -0.21 -0.55 8.53 7.18 2d0pB1 ASN 76 HA -0.06 0.11 0.42 -0.75 4.76 4.48 2d0pB1 ASN 76 HB2 -0.39 -0.03 0.03 -0.04 2.88 2.45 2d0pB1 ASN 76 HB3 -0.01 -0.01 -0.00 -0.04 2.79 2.72 2d0pB1 ASN 76 HD21 -0.04 -0.01 -0.01 -0.04 7.03 6.94 2d0pB1 ASN 76 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.68 2d0pB1 LEU 77 H 0.18 0.23 -0.44 -0.55 8.37 7.79 2d0pB1 LEU 77 HA 0.17 0.08 0.57 -0.75 4.35 4.41 2d0pB1 LEU 77 HB2 0.45 0.08 0.08 -0.04 1.64 2.21 2d0pB1 LEU 77 HB3 0.29 0.24 0.02 -0.04 1.64 2.15 2d0pB1 LEU 77 HG 0.29 -0.09 -0.06 -0.04 1.64 1.75 2d0pB1 LEU 77 HD13 0.21 -0.03 0.01 -0.04 0.93 1.08 2d0pB1 LEU 77 HD23 0.09 0.05 0.03 -0.04 0.89 1.01 2d0pB1 PRO 78 HA -0.03 0.09 0.59 -0.51 4.44 4.57 2d0pB1 PRO 78 HB2 -0.08 -0.10 0.02 -0.04 2.28 2.08 2d0pB1 PRO 78 HB3 -0.02 0.06 0.09 -0.04 2.02 2.11 2d0pB1 PRO 78 HG2 -0.01 0.01 0.15 -0.04 2.03 2.15 2d0pB1 PRO 78 HG3 0.00 0.03 0.08 -0.04 2.03 2.11 2d0pB1 PRO 78 HD2 0.09 0.20 0.23 -0.04 3.68 4.16 2d0pB1 PRO 78 HD3 0.07 0.14 0.18 -0.04 3.65 3.99 2d0pB1 ALA 79 H -0.74 0.19 0.14 -0.55 8.40 7.43 2d0pB1 ALA 79 HA -2.29 0.11 0.12 -0.75 4.34 1.52 2d0pB1 ALA 79 HB3 -2.05 -0.00 0.06 -0.04 1.41 -0.63 2d0pB1 SER 80 H -0.32 0.03 -0.45 -0.55 8.46 7.17 2d0pB1 SER 80 HA -0.15 -0.01 0.26 -0.75 4.49 3.84 2d0pB1 SER 80 HB2 -0.09 -0.00 0.08 -0.04 3.95 3.89 2d0pB1 SER 80 HB3 -0.14 -0.05 0.04 -0.04 3.93 3.73 2d0pB1 ALA 81 H -0.07 0.88 -0.59 -0.55 8.40 8.07 2d0pB1 ALA 81 HA -0.09 0.12 0.91 -0.75 4.34 4.53 2d0pB1 ALA 81 HB3 -0.04 -0.02 -0.02 -0.04 1.41 1.29 2d0pB1 PRO 82 HA -0.97 0.03 0.54 -0.51 4.44 3.53 2d0pB1 PRO 82 HB2 -0.42 0.18 -0.01 -0.04 2.28 1.98 2d0pB1 PRO 82 HB3 -1.35 -0.02 0.01 -0.04 2.02 0.61 2d0pB1 PRO 82 HG2 -0.20 0.02 -0.11 -0.04 2.03 1.70 2d0pB1 PRO 82 HG3 -0.18 -0.09 -0.05 -0.04 2.03 1.67 2d0pB1 PRO 82 HD2 -0.14 0.11 0.11 -0.04 3.68 3.71 2d0pB1 PRO 82 HD3 -0.15 0.19 -0.17 -0.04 3.65 3.48 2d0pB1 LEU 83 H -0.26 0.27 0.31 -0.55 8.37 8.14 2d0pB1 LEU 83 HA -0.28 0.11 0.36 -0.75 4.35 3.79 2d0pB1 LEU 83 HB2 -0.24 -0.01 0.02 -0.04 1.64 1.37 2d0pB1 LEU 83 HB3 -0.32 0.02 0.05 -0.04 1.64 1.35 2d0pB1 LEU 83 HG -2.20 -0.03 -0.28 -0.04 1.64 -0.92 2d0pB1 LEU 83 HD13 -0.74 -0.00 -0.04 -0.04 0.93 0.10 2d0pB1 LEU 83 HD23 -0.51 0.00 -0.08 -0.04 0.89 0.26 2d0pB1 PHE 84 H -0.17 0.30 0.25 -0.55 8.34 8.16 2d0pB1 PHE 84 HA -0.14 0.24 1.03 -0.75 4.62 4.99 2d0pB1 PHE 84 HB2 -0.19 -0.09 0.12 -0.04 3.15 2.95 2d0pB1 PHE 84 HB3 -0.19 0.00 0.00 -0.04 3.06 2.84 2d0pB1 PHE 84 HD2 -0.24 0.03 -0.01 -0.04 7.28 7.03 2d0pB1 PHE 84 HE2 -0.70 0.03 -0.09 -0.04 7.38 6.58 2d0pB1 PHE 84 HZ -1.42 -0.01 -0.05 -0.04 7.32 5.80 2d0pB1 THR 85 H 0.05 0.26 0.15 -0.55 8.28 8.19 2d0pB1 THR 85 HA -0.07 0.22 0.94 -0.75 4.39 4.73 2d0pB1 THR 85 HB -0.03 -0.01 0.10 -0.04 4.32 4.34 2d0pB1 THR 85 HG23 -0.04 -0.02 -0.18 -0.04 1.22 0.95 2d0pB1 LEU 86 H -0.16 0.60 0.22 -0.55 8.37 8.49 2d0pB1 LEU 86 HA -0.16 0.15 0.96 -0.75 4.35 4.55 2d0pB1 LEU 86 HB2 -0.26 0.01 -0.03 -0.04 1.64 1.31 2d0pB1 LEU 86 HB3 -0.37 -0.09 0.12 -0.04 1.64 1.25 2d0pB1 LEU 86 HG -0.32 0.07 -0.42 -0.04 1.64 0.93 2d0pB1 LEU 86 HD13 -0.33 0.01 -0.14 -0.04 0.93 0.43 2d0pB1 LEU 86 HD23 -0.51 -0.02 -0.09 -0.04 0.89 0.23 2d0pB1 MET 87 H -0.14 0.18 0.12 -0.55 8.47 8.08 2d0pB1 MET 87 HA 0.02 0.13 0.82 -0.75 4.52 4.72 2d0pB1 MET 87 HB2 -0.32 -0.01 0.14 -0.04 2.15 1.92 2d0pB1 MET 87 HB3 -0.55 -0.04 0.02 -0.04 2.03 1.41 2d0pB1 MET 87 HG2 -0.03 0.03 -0.04 -0.04 2.63 2.55 2d0pB1 MET 87 HG3 0.06 0.02 0.01 -0.04 2.56 2.61 2d0pB1 MET 87 HE3 0.08 0.00 -0.02 -0.04 2.10 2.13 2d0pB1 HIS 88 H 0.27 0.57 0.35 -0.55 8.41 9.05 2d0pB1 HIS 88 HA 0.38 0.03 0.14 -0.75 4.63 4.43 2d0pB1 HIS 88 HB2 0.14 0.12 0.09 -0.04 3.26 3.57 2d0pB1 HIS 88 HB3 0.10 -0.10 0.22 -0.04 3.20 3.37 2d0pB1 HIS 88 HD2 0.05 -0.04 -0.37 -0.04 6.97 6.57 2d0pB1 HIS 88 HE1 -0.35 0.01 0.05 -0.04 7.75 7.42 2d0pB1 HIS 89 H 0.16 0.03 -0.06 -0.55 8.41 8.00 2d0pB1 HIS 89 HA 0.24 0.02 0.19 -0.75 4.63 4.33 2d0pB1 HIS 89 HB2 0.09 -0.00 0.03 -0.04 3.26 3.34 2d0pB1 HIS 89 HB3 0.13 -0.01 0.11 -0.04 3.20 3.38 2d0pB1 HIS 89 HD2 0.10 0.00 0.02 -0.04 6.97 7.06 2d0pB1 HIS 89 HE1 0.03 0.01 -0.02 -0.04 7.75 7.72 2d0pB1 GLN 90 H -0.25 0.19 -0.54 -0.55 8.47 7.32 2d0pB1 GLN 90 HA 0.15 -0.07 0.32 -0.75 4.36 4.01 2d0pB1 GLN 90 HB2 -0.12 0.15 0.04 -0.04 2.15 2.17 2d0pB1 GLN 90 HB3 -0.00 -0.14 0.10 -0.04 2.02 1.93 2d0pB1 GLN 90 HG2 0.07 -0.04 0.05 -0.04 2.40 2.44 2d0pB1 GLN 90 HG3 -0.30 -0.04 0.03 -0.04 2.39 2.04 2d0pB1 GLN 90 HE21 -0.07 0.03 0.06 -0.04 6.97 6.96 2d0pB1 GLN 90 HE22 -0.03 -0.05 0.05 -0.04 7.69 7.63 2d0pB1 ASP 91 H 0.07 -0.01 0.19 -0.55 8.40 8.11 2d0pB1 ASP 91 HA 0.06 0.21 0.21 -0.75 4.63 4.35 2d0pB1 ASP 91 HB2 0.03 -0.14 0.21 -0.04 2.71 2.78 2d0pB1 ASP 91 HB3 0.04 0.12 0.18 -0.04 2.70 3.00 2d0pB1 SER 92 H 0.00 0.17 0.20 -0.55 8.46 8.29 2d0pB1 SER 92 HA -0.08 0.15 0.38 -0.75 4.49 4.20 2d0pB1 SER 92 HB2 -0.02 0.01 0.07 -0.04 3.95 3.96 2d0pB1 SER 92 HB3 -0.07 0.09 0.16 -0.04 3.93 4.06 2d0pB1 GLN 93 H 0.03 0.07 -0.16 -0.55 8.47 7.87 2d0pB1 GLN 93 HA 0.02 0.09 0.39 -0.75 4.36 4.10 2d0pB1 GLN 93 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 2d0pB1 GLN 93 HB3 0.02 -0.08 0.06 -0.04 2.02 1.98 2d0pB1 GLN 93 HG2 -0.00 0.02 -0.04 -0.04 2.40 2.33 2d0pB1 GLN 93 HG3 -0.01 0.04 -0.35 -0.04 2.39 2.03 2d0pB1 GLN 93 HE21 -0.00 0.03 -0.01 -0.04 6.97 6.95 2d0pB1 GLN 93 HE22 -0.00 -0.00 -0.02 -0.04 7.69 7.62 2d0pB1 ALA 94 H 0.03 0.12 -0.23 -0.55 8.40 7.77 2d0pB1 ALA 94 HA -0.07 0.05 0.38 -0.75 4.34 3.96 2d0pB1 ALA 94 HB3 -0.06 0.04 0.01 -0.04 1.41 1.37 2d0pB1 HIS 95 H 0.17 0.26 -0.59 -0.55 8.41 7.71 2d0pB1 HIS 95 HA -0.03 0.06 0.53 -0.75 4.63 4.43 2d0pB1 HIS 95 HB2 -0.00 0.16 0.23 -0.04 3.26 3.60 2d0pB1 HIS 95 HB3 0.05 -0.20 -0.13 -0.04 3.20 2.87 2d0pB1 HIS 95 HD2 -0.06 0.45 -0.29 -0.04 6.97 7.03 2d0pB1 HIS 95 HE1 -0.21 -0.10 -0.07 -0.04 7.75 7.32 2d0pB1 ARG 96 H 0.08 0.65 0.06 -0.55 8.46 8.69 2d0pB1 ARG 96 HA 0.03 0.23 0.28 -0.75 4.34 4.13 2d0pB1 ARG 96 HB2 0.03 -0.05 0.09 -0.04 1.90 1.93 2d0pB1 ARG 96 HB3 0.01 0.06 0.14 -0.04 1.80 1.98 2d0pB1 ARG 96 HG2 0.01 -0.01 -0.03 -0.04 1.67 1.61 2d0pB1 ARG 96 HG3 0.01 -0.02 -0.11 -0.04 1.67 1.51 2d0pB1 ARG 96 HD2 0.02 -0.00 -0.13 -0.04 3.22 3.07 2d0pB1 ARG 96 HD3 0.03 0.28 0.22 -0.04 3.22 3.70 2d0pB1 ASN 97 H -0.03 0.53 -0.14 -0.55 8.53 8.34 2d0pB1 ASN 97 HA -0.05 0.01 0.38 -0.75 4.76 4.35 2d0pB1 ASN 97 HB2 -0.10 -0.01 0.07 -0.04 2.88 2.79 2d0pB1 ASN 97 HB3 -0.11 0.06 -0.10 -0.04 2.79 2.60 2d0pB1 ASN 97 HD21 -0.02 -0.14 -0.06 -0.04 7.03 6.77 2d0pB1 ASN 97 HD22 -0.05 0.85 -0.12 -0.04 7.74 8.38 2d0pB1 THR 98 H -0.17 0.37 -0.18 -0.55 8.28 7.75 2d0pB1 THR 98 HA -0.37 -0.02 0.37 -0.75 4.39 3.61 2d0pB1 THR 98 HB -0.18 0.20 0.10 -0.04 4.32 4.40 2d0pB1 THR 98 HG23 -0.20 -0.03 -0.23 -0.04 1.22 0.73 2d0pB1 GLY 99 H -0.08 0.30 -0.60 -0.55 8.43 7.50 2d0pB1 GLY 99 HA2 -0.08 0.01 0.29 -0.51 4.01 3.72 2d0pB1 GLY 99 HA3 -0.04 -0.02 0.36 -0.51 4.01 3.80 2d0pB1 ASN 100 H -0.03 0.54 0.13 -0.55 8.53 8.62 2d0pB1 ASN 100 HA 0.02 0.26 0.52 -0.75 4.76 4.81 2d0pB1 ASN 100 HB2 -0.02 0.01 0.28 -0.04 2.88 3.11 2d0pB1 ASN 100 HB3 0.02 -0.04 0.07 -0.04 2.79 2.80 2d0pB1 ASN 100 HD21 0.01 -0.12 0.08 -0.04 7.03 6.96 2d0pB1 ASN 100 HD22 0.01 0.42 0.25 -0.04 7.74 8.38 2d0pB1 ASN 101 H -0.07 0.59 0.03 -0.55 8.53 8.53 2d0pB1 ASN 101 HA 0.22 -0.04 0.27 -0.75 4.76 4.46 2d0pB1 ASN 101 HB2 -0.40 0.11 0.08 -0.04 2.88 2.63 2d0pB1 ASN 101 HB3 -0.43 -0.03 0.01 -0.04 2.79 2.29 2d0pB1 ASN 101 HD21 -0.29 0.49 0.06 -0.04 7.03 7.24 2d0pB1 ASN 101 HD22 -0.88 -0.06 -0.05 -0.04 7.74 6.71 2d0pB1 ALA 102 H -0.03 0.69 -0.40 -0.55 8.40 8.11 2d0pB1 ALA 102 HA 0.08 -0.09 0.35 -0.75 4.34 3.93 2d0pB1 ALA 102 HB3 -0.02 0.05 0.07 -0.04 1.41 1.47 2d0pB1 ALA 103 H 0.07 0.98 -0.12 -0.55 8.40 8.78 2d0pB1 ALA 103 HA 0.08 0.08 0.87 -0.75 4.34 4.61 2d0pB1 ALA 103 HB3 0.06 0.02 0.07 -0.04 1.41 1.52 2d0pB1 ARG 104 H 0.12 0.55 0.05 -0.55 8.46 8.63 2d0pB1 ARG 104 HA 0.07 0.04 0.42 -0.75 4.34 4.11 2d0pB1 ARG 104 HB2 0.18 -0.09 -0.18 -0.04 1.90 1.77 2d0pB1 ARG 104 HB3 0.31 0.04 -0.16 -0.04 1.80 1.95 2d0pB1 ARG 104 HG2 0.07 0.26 -0.24 -0.04 1.67 1.72 2d0pB1 ARG 104 HG3 0.05 -0.02 -0.03 -0.04 1.67 1.63 2d0pB1 ARG 104 HD2 0.05 0.01 -0.06 -0.04 3.22 3.18 2d0pB1 ARG 104 HD3 0.08 -0.11 -0.18 -0.04 3.22 2.96 2d0pB1 LEU 105 H 0.28 0.48 -0.50 -0.55 8.37 8.09 2d0pB1 LEU 105 HA 0.07 0.03 0.46 -0.75 4.35 4.16 2d0pB1 LEU 105 HB2 0.53 -0.03 0.04 -0.04 1.64 2.14 2d0pB1 LEU 105 HB3 0.15 0.19 0.03 -0.04 1.64 1.97 2d0pB1 LEU 105 HG -0.12 0.04 -0.26 -0.04 1.64 1.25 2d0pB1 LEU 105 HD13 0.06 -0.03 -0.01 -0.04 0.93 0.92 2d0pB1 LEU 105 HD23 -0.16 -0.02 -0.04 -0.04 0.89 0.62 2d0pB1 VAL 106 H 0.08 0.15 -0.13 -0.55 8.24 7.79 2d0pB1 VAL 106 HA 0.03 0.04 0.45 -0.75 4.13 3.90 2d0pB1 VAL 106 HB 0.06 0.13 0.18 -0.04 2.12 2.45 2d0pB1 VAL 106 HG13 0.05 -0.01 0.04 -0.04 0.97 1.00 2d0pB1 VAL 106 HG23 0.07 0.03 0.18 -0.04 0.95 1.19 2d0pB1 LYS 107 H 0.02 0.23 -0.65 -0.55 8.42 7.46 2d0pB1 LYS 107 HA 0.01 0.18 0.80 -0.75 4.32 4.55 2d0pB1 LYS 107 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 2d0pB1 LYS 107 HB3 0.01 -0.05 0.08 -0.04 1.79 1.78 2d0pB1 LYS 107 HG2 0.02 -0.02 -0.10 -0.04 1.46 1.32 2d0pB1 LYS 107 HG3 0.03 -0.03 -0.24 -0.04 1.46 1.17 2d0pB1 LYS 107 HD2 0.03 0.12 -0.09 -0.04 1.69 1.71 2d0pB1 LYS 107 HD3 0.04 -0.02 -0.25 -0.04 1.68 1.41 2d0pB1 LYS 107 HE2 0.02 -0.06 -0.04 -0.04 2.99 2.87 2d0pB1 LYS 107 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2d0pB1 GLY 108 H -0.04 0.34 -0.23 -0.55 8.43 7.95 2d0pB1 GLY 108 HA2 -0.12 -0.00 0.32 -0.51 4.01 3.69 2d0pB1 GLY 108 HA3 -0.06 -0.04 0.29 -0.51 4.01 3.69 2d0pB1 ILE 109 H -0.07 0.33 -0.19 -0.55 8.25 7.77 2d0pB1 ILE 109 HA -0.07 0.14 0.69 -0.75 4.18 4.19 2d0pB1 ILE 109 HB -0.02 -0.00 0.02 -0.04 1.89 1.85 2d0pB1 ILE 109 HG12 -0.01 0.01 -0.08 -0.04 1.49 1.37 2d0pB1 ILE 109 HG13 -0.00 -0.04 -0.03 -0.04 1.21 1.10 2d0pB1 ILE 109 HG23 -0.02 0.02 -0.02 -0.04 0.93 0.87 2d0pB1 ILE 109 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 2d0pB1 PRO 110 HA -0.24 -0.02 0.39 -0.51 4.44 4.06 2d0pB1 PRO 110 HB2 -0.02 0.09 -0.01 -0.04 2.28 2.30 2d0pB1 PRO 110 HB3 -0.06 -0.01 0.09 -0.04 2.02 1.99 2d0pB1 PRO 110 HG2 -0.02 0.02 0.04 -0.04 2.03 2.04 2d0pB1 PRO 110 HG3 -0.03 0.00 0.06 -0.04 2.03 2.03 2d0pB1 PRO 110 HD2 -0.04 0.09 0.17 -0.04 3.68 3.86 2d0pB1 PRO 110 HD3 -0.06 0.15 0.16 -0.04 3.65 3.86 2d0pB1 PHE 111 H -0.10 0.04 0.13 -0.55 8.34 7.85 2d0pB1 PHE 111 HA 0.02 0.05 0.39 -0.75 4.62 4.33 2d0pB1 PHE 111 HB2 0.08 -0.04 0.03 -0.04 3.15 3.17 2d0pB1 PHE 111 HB3 0.04 0.04 0.06 -0.04 3.06 3.16 2d0pB1 PHE 111 HD2 0.12 -0.04 -0.02 -0.04 7.28 7.30 2d0pB1 PHE 111 HE2 0.01 0.04 -0.06 -0.04 7.38 7.33 2d0pB1 PHE 111 HZ -0.09 -0.00 -0.04 -0.04 7.32 7.15 2d0pB1 ARG 112 H 0.09 0.08 0.15 -0.55 8.46 8.22 2d0pB1 ARG 112 HA 0.04 0.22 0.91 -0.75 4.34 4.75 2d0pB1 ARG 112 HB2 0.03 0.06 0.00 -0.04 1.90 1.95 2d0pB1 ARG 112 HB3 -0.01 0.01 -0.01 -0.04 1.80 1.75 2d0pB1 ARG 112 HG2 -0.00 -0.09 0.06 -0.04 1.67 1.59 2d0pB1 ARG 112 HG3 0.01 0.04 0.08 -0.04 1.67 1.77 2d0pB1 ARG 112 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.16 2d0pB1 ARG 112 HD3 0.01 0.06 -0.02 -0.04 3.22 3.23 2d0pB1 ASP 113 H -0.01 0.09 0.03 -0.55 8.40 7.96 2d0pB1 ASP 113 HA -0.05 0.25 0.46 -0.75 4.63 4.53 2d0pB1 ASP 113 HB2 -0.01 0.00 0.08 -0.04 2.71 2.74 2d0pB1 ASP 113 HB3 -0.02 0.01 0.04 -0.04 2.70 2.70