============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 8 1.040 -26.868 25.329 -2.253 -99.200 -91.000 TRP6 8 1.020 -24.998 24.194 -1.369 -99.200 -91.000 PHE 28 1.000 15.626 4.076 0.839 -99.200 -91.000 TRP 40 1.040 3.524 2.126 7.597 -99.200 -91.000 TRP6 40 1.020 3.944 0.198 6.304 -99.200 -91.000 TYR 55 0.840 -0.161 1.326 9.160 -99.200 -91.000 HIS 59 0.900 1.750 -4.605 -4.742 -99.200 -91.000 TRP 61 1.040 3.528 -4.312 -10.049 -99.200 -91.000 TRP6 61 1.020 5.861 -4.133 -9.748 -99.200 -91.000 HIS 88 0.900 12.687 -6.913 -12.838 -99.200 -91.000 PHE 107 1.000 -4.906 3.474 -0.314 -99.200 -91.000 PHE 114 1.000 13.058 2.871 -15.134 -99.200 -91.000 HIS 118 0.900 19.602 -8.263 -13.880 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dbjA12 GLY 1 HA2 0.00 -0.02 0.13 -0.51 4.01 3.62 2dbjA12 GLY 1 HA3 0.00 -0.09 0.18 -0.51 4.01 3.59 2dbjA12 SER 2 H 0.00 0.12 -0.02 -0.55 8.46 8.01 2dbjA12 SER 2 HA 0.00 0.05 0.51 -0.75 4.49 4.31 2dbjA12 SER 2 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 2dbjA12 SER 2 HB3 0.00 0.20 0.00 -0.04 3.93 4.09 2dbjA12 SER 3 H 0.00 0.19 0.15 -0.55 8.46 8.25 2dbjA12 SER 3 HA 0.01 0.20 0.96 -0.75 4.49 4.90 2dbjA12 SER 3 HB2 0.01 0.01 0.03 -0.04 3.95 3.95 2dbjA12 SER 3 HB3 0.01 0.02 0.15 -0.04 3.93 4.07 2dbjA12 GLY 4 H 0.01 0.18 0.18 -0.55 8.43 8.26 2dbjA12 GLY 4 HA2 0.01 0.16 0.68 -0.51 4.01 4.36 2dbjA12 GLY 4 HA3 0.01 0.04 0.33 -0.51 4.01 3.88 2dbjA12 SER 5 H 0.01 0.22 0.20 -0.55 8.46 8.35 2dbjA12 SER 5 HA 0.02 0.17 0.79 -0.75 4.49 4.72 2dbjA12 SER 5 HB2 0.02 -0.02 -0.02 -0.04 3.95 3.88 2dbjA12 SER 5 HB3 0.02 0.05 0.10 -0.04 3.93 4.07 2dbjA12 SER 6 H 0.04 0.21 0.20 -0.55 8.46 8.36 2dbjA12 SER 6 HA 0.04 0.21 0.91 -0.75 4.49 4.89 2dbjA12 SER 6 HB2 0.06 -0.01 0.01 -0.04 3.95 3.97 2dbjA12 SER 6 HB3 0.09 0.01 -0.05 -0.04 3.93 3.93 2dbjA12 GLY 7 H 0.05 0.20 0.10 -0.55 8.43 8.23 2dbjA12 GLY 7 HA2 0.09 0.19 0.97 -0.51 4.01 4.75 2dbjA12 GLY 7 HA3 0.04 0.05 0.31 -0.51 4.01 3.90 2dbjA12 TRP 8 H 0.25 0.21 0.03 -0.55 7.97 7.91 2dbjA12 TRP 8 HA -0.00 0.10 0.57 -0.75 4.62 4.53 2dbjA12 TRP 8 HB2 0.00 -0.01 0.09 -0.04 3.23 3.26 2dbjA12 TRP 8 HB3 0.00 0.02 0.21 -0.04 3.23 3.42 2dbjA12 TRP 8 HD1 -0.00 -0.02 -0.04 -0.04 7.22 7.12 2dbjA12 TRP 8 HE1 -0.00 0.00 -0.03 -0.04 10.20 10.13 2dbjA12 TRP 8 HE3 0.00 -0.01 -0.06 -0.04 7.59 7.48 2dbjA12 TRP 8 HZ2 -0.00 0.00 -0.04 -0.04 7.44 7.36 2dbjA12 TRP 8 HZ3 0.00 0.01 -0.05 -0.04 7.13 7.05 2dbjA12 TRP 8 HH2 0.00 0.01 -0.05 -0.04 7.19 7.11 2dbjA12 ILE 9 H -0.22 0.37 0.23 -0.55 8.25 8.08 2dbjA12 ILE 9 HA -0.03 0.16 0.93 -0.75 4.18 4.48 2dbjA12 ILE 9 HB -0.07 0.01 0.07 -0.04 1.89 1.86 2dbjA12 ILE 9 HG12 0.04 0.06 -0.13 -0.04 1.49 1.42 2dbjA12 ILE 9 HG13 0.04 -0.15 -0.77 -0.04 1.21 0.29 2dbjA12 ILE 9 HG23 -0.04 0.01 -0.12 -0.04 0.93 0.74 2dbjA12 ILE 9 HD13 0.01 -0.01 -0.08 -0.04 0.88 0.75 2dbjA12 LEU 10 H -0.15 0.27 0.18 -0.55 8.37 8.13 2dbjA12 LEU 10 HA -0.19 0.14 0.72 -0.75 4.35 4.26 2dbjA12 LEU 10 HB2 -0.51 -0.03 -0.07 -0.04 1.64 0.98 2dbjA12 LEU 10 HB3 -0.23 0.06 0.05 -0.04 1.64 1.48 2dbjA12 LEU 10 HG -0.56 0.19 -0.34 -0.04 1.64 0.89 2dbjA12 LEU 10 HD13 -0.98 -0.01 -0.10 -0.04 0.93 -0.19 2dbjA12 LEU 10 HD23 -0.22 -0.00 0.09 -0.04 0.89 0.71 2dbjA12 ALA 11 H -0.10 0.23 0.20 -0.55 8.40 8.19 2dbjA12 ALA 11 HA -0.02 0.20 0.80 -0.75 4.34 4.56 2dbjA12 ALA 11 HB3 -0.03 0.00 -0.04 -0.04 1.41 1.30 2dbjA12 SER 12 H -0.01 0.22 0.10 -0.55 8.46 8.22 2dbjA12 SER 12 HA -0.01 0.03 0.55 -0.75 4.49 4.30 2dbjA12 SER 12 HB2 -0.01 0.13 -0.00 -0.04 3.95 4.03 2dbjA12 SER 12 HB3 0.00 -0.04 -0.10 -0.04 3.93 3.75 2dbjA12 THR 13 H -0.01 0.13 0.14 -0.55 8.28 7.99 2dbjA12 THR 13 HA -0.00 0.04 0.59 -0.75 4.39 4.26 2dbjA12 THR 13 HB -0.00 -0.02 0.08 -0.04 4.32 4.33 2dbjA12 THR 13 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.20 2dbjA12 THR 14 H 0.00 -0.03 0.26 -0.55 8.28 7.96 2dbjA12 THR 14 HA 0.00 0.24 0.90 -0.75 4.39 4.78 2dbjA12 THR 14 HB 0.01 0.05 -0.06 -0.04 4.32 4.28 2dbjA12 THR 14 HG23 0.00 0.01 -0.05 -0.04 1.22 1.14 2dbjA12 GLU 15 H -0.00 -0.19 0.17 -0.55 8.60 8.03 2dbjA12 GLU 15 HA -0.00 0.10 0.38 -0.75 4.29 4.01 2dbjA12 GLU 15 HB2 -0.01 0.05 0.06 -0.04 2.09 2.15 2dbjA12 GLU 15 HB3 -0.00 -0.02 0.14 -0.04 1.99 2.07 2dbjA12 GLU 15 HG2 -0.00 -0.13 0.06 -0.04 2.34 2.22 2dbjA12 GLU 15 HG3 -0.00 0.08 -0.22 -0.04 2.34 2.16 2dbjA12 GLY 16 H -0.01 0.17 0.04 -0.55 8.43 8.08 2dbjA12 GLY 16 HA2 -0.01 0.02 0.28 -0.51 4.01 3.78 2dbjA12 GLY 16 HA3 -0.01 0.22 0.73 -0.51 4.01 4.44 2dbjA12 ALA 17 H -0.01 0.28 -0.07 -0.55 8.40 8.06 2dbjA12 ALA 17 HA -0.03 0.18 0.67 -0.75 4.34 4.41 2dbjA12 ALA 17 HB3 -0.02 -0.06 -0.34 -0.04 1.41 0.94 2dbjA12 PRO 18 HA -0.03 0.12 0.32 -0.51 4.44 4.34 2dbjA12 PRO 18 HB2 -0.04 0.01 0.02 -0.04 2.28 2.22 2dbjA12 PRO 18 HB3 -0.05 -0.02 -0.01 -0.04 2.02 1.91 2dbjA12 PRO 18 HG2 -0.07 0.06 0.12 -0.04 2.03 2.10 2dbjA12 PRO 18 HG3 -0.10 0.10 -0.02 -0.04 2.03 1.97 2dbjA12 PRO 18 HD2 -0.05 0.07 -0.15 -0.04 3.68 3.51 2dbjA12 PRO 18 HD3 -0.06 0.20 0.17 -0.04 3.65 3.92 2dbjA12 SER 19 H -0.02 0.01 -0.77 -0.55 8.46 7.13 2dbjA12 SER 19 HA -0.01 0.01 0.26 -0.75 4.49 4.00 2dbjA12 SER 19 HB2 -0.00 0.06 -0.14 -0.04 3.95 3.82 2dbjA12 SER 19 HB3 -0.00 0.08 0.02 -0.04 3.93 3.98 2dbjA12 VAL 20 H -0.03 0.02 -0.55 -0.55 8.24 7.13 2dbjA12 VAL 20 HA -0.00 0.11 0.61 -0.75 4.13 4.09 2dbjA12 VAL 20 HB 0.00 -0.04 0.13 -0.04 2.12 2.17 2dbjA12 VAL 20 HG13 -0.00 0.02 -0.19 -0.04 0.97 0.76 2dbjA12 VAL 20 HG23 -0.02 -0.01 -0.12 -0.04 0.95 0.76 2dbjA12 ALA 21 H -0.00 0.15 0.17 -0.55 8.40 8.17 2dbjA12 ALA 21 HA -0.07 0.01 0.99 -0.75 4.34 4.52 2dbjA12 ALA 21 HB3 -0.03 0.03 0.07 -0.04 1.41 1.44 2dbjA12 PRO 22 HA 0.13 0.10 0.48 -0.51 4.44 4.63 2dbjA12 PRO 22 HB2 0.06 0.03 0.01 -0.04 2.28 2.34 2dbjA12 PRO 22 HB3 0.08 0.05 0.05 -0.04 2.02 2.16 2dbjA12 PRO 22 HG2 -0.08 0.01 0.09 -0.04 2.03 2.01 2dbjA12 PRO 22 HG3 -0.25 -0.10 -0.32 -0.04 2.03 1.33 2dbjA12 PRO 22 HD2 -0.09 0.26 0.40 -0.04 3.68 4.20 2dbjA12 PRO 22 HD3 -0.09 -0.07 0.09 -0.04 3.65 3.53 2dbjA12 LEU 23 H 0.13 0.23 0.07 -0.55 8.37 8.25 2dbjA12 LEU 23 HA 0.06 0.19 0.79 -0.75 4.35 4.64 2dbjA12 LEU 23 HB2 0.06 0.02 -0.01 -0.04 1.64 1.67 2dbjA12 LEU 23 HB3 0.05 -0.04 0.15 -0.04 1.64 1.76 2dbjA12 LEU 23 HG 0.06 0.09 -0.09 -0.04 1.64 1.66 2dbjA12 LEU 23 HD13 0.08 -0.02 -0.23 -0.04 0.93 0.71 2dbjA12 LEU 23 HD23 0.04 -0.00 0.01 -0.04 0.89 0.90 2dbjA12 ASN 24 H 0.06 0.15 0.13 -0.55 8.53 8.32 2dbjA12 ASN 24 HA 0.05 0.04 0.28 -0.75 4.76 4.38 2dbjA12 ASN 24 HB2 0.05 -0.02 -0.47 -0.04 2.88 2.40 2dbjA12 ASN 24 HB3 0.03 0.06 0.07 -0.04 2.79 2.91 2dbjA12 ASN 24 HD21 0.04 -0.11 -0.08 -0.04 7.03 6.84 2dbjA12 ASN 24 HD22 0.02 0.03 -0.02 -0.04 7.74 7.73 2dbjA12 VAL 25 H 0.08 -0.03 -0.34 -0.55 8.24 7.40 2dbjA12 VAL 25 HA 0.17 0.17 0.58 -0.75 4.13 4.29 2dbjA12 VAL 25 HB 0.07 -0.06 0.13 -0.04 2.12 2.21 2dbjA12 VAL 25 HG13 0.08 -0.00 -0.14 -0.04 0.97 0.86 2dbjA12 VAL 25 HG23 0.08 -0.02 -0.09 -0.04 0.95 0.88 2dbjA12 THR 26 H 0.14 0.52 0.43 -0.55 8.28 8.82 2dbjA12 THR 26 HA 0.11 0.17 0.90 -0.75 4.39 4.81 2dbjA12 THR 26 HB 0.30 -0.08 -0.01 -0.04 4.32 4.49 2dbjA12 THR 26 HG23 0.13 0.02 -0.15 -0.04 1.22 1.17 2dbjA12 VAL 27 H 0.12 0.20 0.10 -0.55 8.24 8.11 2dbjA12 VAL 27 HA 0.15 0.31 0.96 -0.75 4.13 4.80 2dbjA12 VAL 27 HB 0.03 -0.03 0.07 -0.04 2.12 2.14 2dbjA12 VAL 27 HG13 0.02 -0.00 -0.18 -0.04 0.97 0.76 2dbjA12 VAL 27 HG23 0.06 -0.00 -0.20 -0.04 0.95 0.76 2dbjA12 PHE 28 H 0.28 0.54 0.23 -0.55 8.34 8.83 2dbjA12 PHE 28 HA 0.02 0.18 0.98 -0.75 4.62 5.03 2dbjA12 PHE 28 HB2 0.00 -0.03 0.08 -0.04 3.15 3.16 2dbjA12 PHE 28 HB3 0.01 0.03 -0.04 -0.04 3.06 3.02 2dbjA12 PHE 28 HD2 0.01 -0.05 -0.17 -0.04 7.28 7.02 2dbjA12 PHE 28 HE2 0.00 0.00 -0.04 -0.04 7.38 7.30 2dbjA12 PHE 28 HZ -0.00 0.01 -0.02 -0.04 7.32 7.26 2dbjA12 LEU 29 H 0.01 0.20 0.22 -0.55 8.37 8.25 2dbjA12 LEU 29 HA 0.08 0.19 1.09 -0.75 4.35 4.95 2dbjA12 LEU 29 HB2 0.03 0.04 -0.04 -0.04 1.64 1.63 2dbjA12 LEU 29 HB3 0.02 -0.02 0.13 -0.04 1.64 1.73 2dbjA12 LEU 29 HG 0.06 -0.04 -0.49 -0.04 1.64 1.13 2dbjA12 LEU 29 HD13 0.07 0.03 -0.03 -0.04 0.93 0.96 2dbjA12 LEU 29 HD23 0.06 0.00 -0.02 -0.04 0.89 0.89 2dbjA12 ASN 30 H 0.08 0.45 0.30 -0.55 8.53 8.81 2dbjA12 ASN 30 HA 0.06 0.08 0.98 -0.75 4.76 5.12 2dbjA12 ASN 30 HB2 0.06 0.29 0.32 -0.04 2.88 3.50 2dbjA12 ASN 30 HB3 0.04 -0.24 0.15 -0.04 2.79 2.70 2dbjA12 ASN 30 HD21 0.03 0.01 -0.03 -0.04 7.03 7.00 2dbjA12 ASN 30 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.68 2dbjA12 GLU 31 H 0.03 0.19 0.20 -0.55 8.60 8.47 2dbjA12 GLU 31 HA 0.01 0.18 0.50 -0.75 4.29 4.23 2dbjA12 GLU 31 HB2 0.00 -0.02 0.13 -0.04 2.09 2.16 2dbjA12 GLU 31 HB3 -0.04 0.01 0.01 -0.04 1.99 1.93 2dbjA12 GLU 31 HG2 0.03 0.02 -0.06 -0.04 2.34 2.28 2dbjA12 GLU 31 HG3 0.02 0.01 0.03 -0.04 2.34 2.36 2dbjA12 SER 32 H 0.01 -0.00 -0.04 -0.55 8.46 7.88 2dbjA12 SER 32 HA -0.03 0.17 0.52 -0.75 4.49 4.40 2dbjA12 SER 32 HB2 0.00 -0.03 0.08 -0.04 3.95 3.96 2dbjA12 SER 32 HB3 0.01 -0.01 0.02 -0.04 3.93 3.91 2dbjA12 SER 33 H 0.02 0.02 -0.39 -0.55 8.46 7.57 2dbjA12 SER 33 HA 0.03 0.18 0.84 -0.75 4.49 4.78 2dbjA12 SER 33 HB2 0.03 -0.06 0.01 -0.04 3.95 3.90 2dbjA12 SER 33 HB3 0.03 0.04 -0.11 -0.04 3.93 3.85 2dbjA12 ASP 34 H 0.06 0.16 0.03 -0.55 8.40 8.10 2dbjA12 ASP 34 HA 0.12 0.16 0.49 -0.75 4.63 4.65 2dbjA12 ASP 34 HB2 0.10 0.03 0.15 -0.04 2.71 2.95 2dbjA12 ASP 34 HB3 0.15 0.06 0.10 -0.04 2.70 2.98 2dbjA12 ASN 35 H 0.07 0.77 0.43 -0.55 8.53 9.25 2dbjA12 ASN 35 HA 0.07 0.21 0.79 -0.75 4.76 5.08 2dbjA12 ASN 35 HB2 0.04 -0.01 -0.04 -0.04 2.88 2.83 2dbjA12 ASN 35 HB3 0.04 0.05 -0.30 -0.04 2.79 2.54 2dbjA12 ASN 35 HD21 0.03 0.02 -0.24 -0.04 7.03 6.80 2dbjA12 ASN 35 HD22 0.03 -0.04 -0.14 -0.04 7.74 7.55 2dbjA12 VAL 36 H 0.07 0.49 0.35 -0.55 8.24 8.60 2dbjA12 VAL 36 HA 0.08 0.20 1.15 -0.75 4.13 4.80 2dbjA12 VAL 36 HB 0.06 -0.11 0.08 -0.04 2.12 2.11 2dbjA12 VAL 36 HG13 0.05 0.04 -0.01 -0.04 0.97 1.01 2dbjA12 VAL 36 HG23 0.12 -0.03 -0.15 -0.04 0.95 0.85 2dbjA12 ASP 37 H 0.10 0.67 0.37 -0.55 8.40 8.99 2dbjA12 ASP 37 HA 0.04 0.24 0.97 -0.75 4.63 5.12 2dbjA12 ASP 37 HB2 0.05 -0.01 0.02 -0.04 2.71 2.73 2dbjA12 ASP 37 HB3 0.08 -0.10 0.05 -0.04 2.70 2.68 2dbjA12 ILE 38 H 0.03 0.36 0.30 -0.55 8.25 8.39 2dbjA12 ILE 38 HA 0.13 0.27 0.95 -0.75 4.18 4.77 2dbjA12 ILE 38 HB 0.29 -0.07 0.07 -0.04 1.89 2.15 2dbjA12 ILE 38 HG12 0.10 -0.05 -0.19 -0.04 1.49 1.31 2dbjA12 ILE 38 HG13 0.10 0.20 -0.57 -0.04 1.21 0.89 2dbjA12 ILE 38 HG23 0.32 0.04 -0.08 -0.04 0.93 1.17 2dbjA12 ILE 38 HD13 0.07 -0.03 -0.30 -0.04 0.88 0.59 2dbjA12 ARG 39 H 0.11 0.38 0.22 -0.55 8.46 8.61 2dbjA12 ARG 39 HA -0.39 0.19 1.02 -0.75 4.34 4.41 2dbjA12 ARG 39 HB2 -0.17 -0.05 -0.10 -0.04 1.90 1.54 2dbjA12 ARG 39 HB3 -0.06 -0.04 0.10 -0.04 1.80 1.76 2dbjA12 ARG 39 HG2 -0.15 -0.07 -0.03 -0.04 1.67 1.37 2dbjA12 ARG 39 HG3 -0.17 0.16 -0.18 -0.04 1.67 1.45 2dbjA12 ARG 39 HD2 -0.50 0.07 0.14 -0.04 3.22 2.90 2dbjA12 ARG 39 HD3 -0.28 -0.08 0.03 -0.04 3.22 2.85 2dbjA12 TRP 40 H -0.78 0.23 0.19 -0.55 7.97 7.07 2dbjA12 TRP 40 HA -0.05 0.42 0.72 -0.75 4.62 4.95 2dbjA12 TRP 40 HB2 -0.10 -0.01 0.06 -0.04 3.23 3.14 2dbjA12 TRP 40 HB3 -0.10 -0.07 -0.17 -0.04 3.23 2.85 2dbjA12 TRP 40 HD1 -0.38 0.10 -0.34 -0.04 7.22 6.56 2dbjA12 TRP 40 HE1 -1.71 0.06 -0.11 -0.04 10.20 8.40 2dbjA12 TRP 40 HE3 -0.10 -0.09 -0.31 -0.04 7.59 7.04 2dbjA12 TRP 40 HZ2 -0.26 0.13 -0.19 -0.04 7.44 7.07 2dbjA12 TRP 40 HZ3 -0.07 -0.09 -0.14 -0.04 7.13 6.78 2dbjA12 TRP 40 HH2 -0.08 -0.11 -0.34 -0.04 7.19 6.62 2dbjA12 MET 41 H 0.28 0.44 0.15 -0.55 8.47 8.78 2dbjA12 MET 41 HA 0.02 0.20 0.89 -0.75 4.52 4.87 2dbjA12 MET 41 HB2 0.08 -0.12 -0.33 -0.04 2.15 1.75 2dbjA12 MET 41 HB3 0.07 0.08 -0.05 -0.04 2.03 2.09 2dbjA12 MET 41 HG2 -0.01 0.12 -0.31 -0.04 2.63 2.39 2dbjA12 MET 41 HG3 0.02 -0.06 -0.13 -0.04 2.56 2.34 2dbjA12 MET 41 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 2dbjA12 LYS 42 H 0.10 0.12 0.12 -0.55 8.42 8.21 2dbjA12 LYS 42 HA 0.32 0.14 0.59 -0.75 4.32 4.62 2dbjA12 LYS 42 HB2 0.15 -0.01 0.10 -0.04 1.87 2.07 2dbjA12 LYS 42 HB3 0.09 -0.03 0.08 -0.04 1.79 1.89 2dbjA12 LYS 42 HG2 0.11 0.15 -0.02 -0.04 1.46 1.66 2dbjA12 LYS 42 HG3 0.19 -0.01 0.04 -0.04 1.46 1.64 2dbjA12 LYS 42 HD2 0.07 -0.04 -0.00 -0.04 1.69 1.68 2dbjA12 LYS 42 HD3 0.06 0.03 -0.06 -0.04 1.68 1.66 2dbjA12 LYS 42 HE2 0.04 -0.03 0.00 -0.04 2.99 2.96 2dbjA12 LYS 42 HE3 0.04 0.01 0.01 -0.04 2.99 3.01 2dbjA12 PRO 43 HA 0.06 0.13 0.42 -0.51 4.44 4.54 2dbjA12 PRO 43 HB2 0.02 -0.09 -0.03 -0.04 2.28 2.13 2dbjA12 PRO 43 HB3 0.04 0.18 -0.07 -0.04 2.02 2.13 2dbjA12 PRO 43 HG2 0.02 0.00 0.01 -0.04 2.03 2.02 2dbjA12 PRO 43 HG3 0.01 0.03 -0.04 -0.04 2.03 1.99 2dbjA12 PRO 43 HD2 0.17 0.08 0.21 -0.04 3.68 4.10 2dbjA12 PRO 43 HD3 0.27 0.20 0.21 -0.04 3.65 4.29 2dbjA12 PRO 44 HA 0.02 0.12 0.34 -0.51 4.44 4.41 2dbjA12 PRO 44 HB2 0.01 -0.01 0.11 -0.04 2.28 2.35 2dbjA12 PRO 44 HB3 0.02 0.03 0.12 -0.04 2.02 2.16 2dbjA12 PRO 44 HG2 0.01 0.06 -0.01 -0.04 2.03 2.05 2dbjA12 PRO 44 HG3 0.02 0.05 0.07 -0.04 2.03 2.13 2dbjA12 PRO 44 HD2 0.03 0.13 0.19 -0.04 3.68 3.98 2dbjA12 PRO 44 HD3 0.03 0.15 0.19 -0.04 3.65 3.98 2dbjA12 THR 45 H 0.01 0.01 -1.00 -0.55 8.28 6.75 2dbjA12 THR 45 HA -0.00 0.07 0.27 -0.75 4.39 3.97 2dbjA12 THR 45 HB -0.02 -0.06 -0.08 -0.04 4.32 4.12 2dbjA12 THR 45 HG23 -0.02 0.01 -0.05 -0.04 1.22 1.12 2dbjA12 LYS 46 H 0.00 0.29 0.50 -0.55 8.42 8.66 2dbjA12 LYS 46 HA 0.00 0.20 0.86 -0.75 4.32 4.63 2dbjA12 LYS 46 HB2 0.01 0.05 -0.16 -0.04 1.87 1.72 2dbjA12 LYS 46 HB3 0.01 0.05 0.06 -0.04 1.79 1.86 2dbjA12 LYS 46 HG2 0.00 -0.05 -0.20 -0.04 1.46 1.18 2dbjA12 LYS 46 HG3 0.01 0.01 0.04 -0.04 1.46 1.47 2dbjA12 LYS 46 HD2 0.01 0.01 -0.04 -0.04 1.69 1.63 2dbjA12 LYS 46 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 2dbjA12 LYS 46 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.93 2dbjA12 LYS 46 HE3 0.01 0.04 -0.04 -0.04 2.99 2.96 2dbjA12 GLN 47 H 0.00 0.13 0.22 -0.55 8.47 8.28 2dbjA12 GLN 47 HA 0.00 0.12 0.82 -0.75 4.36 4.55 2dbjA12 GLN 47 HB2 0.00 0.03 0.15 -0.04 2.15 2.30 2dbjA12 GLN 47 HB3 0.00 0.03 0.01 -0.04 2.02 2.02 2dbjA12 GLN 47 HG2 0.00 0.01 0.02 -0.04 2.40 2.40 2dbjA12 GLN 47 HG3 0.00 -0.03 -0.07 -0.04 2.39 2.25 2dbjA12 GLN 47 HE21 0.00 0.00 -0.00 -0.04 6.97 6.93 2dbjA12 GLN 47 HE22 0.01 0.01 0.01 -0.04 7.69 7.67 2dbjA12 GLN 48 H -0.00 0.17 0.15 -0.55 8.47 8.24 2dbjA12 GLN 48 HA -0.00 0.02 0.27 -0.75 4.36 3.89 2dbjA12 GLN 48 HB2 -0.00 -0.05 -0.03 -0.04 2.15 2.03 2dbjA12 GLN 48 HB3 -0.00 0.12 0.02 -0.04 2.02 2.12 2dbjA12 GLN 48 HG2 -0.00 -0.00 0.04 -0.04 2.40 2.40 2dbjA12 GLN 48 HG3 -0.00 0.03 0.07 -0.04 2.39 2.44 2dbjA12 GLN 48 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.92 2dbjA12 GLN 48 HE22 -0.00 -0.01 -0.00 -0.04 7.69 7.64 2dbjA12 ASP 49 H -0.00 -0.00 -0.56 -0.55 8.40 7.29 2dbjA12 ASP 49 HA -0.01 0.24 0.81 -0.75 4.63 4.91 2dbjA12 ASP 49 HB2 -0.01 -0.10 -0.47 -0.04 2.71 2.09 2dbjA12 ASP 49 HB3 -0.01 -0.02 -0.29 -0.04 2.70 2.34 2dbjA12 GLY 50 H -0.01 0.18 -0.12 -0.55 8.43 7.93 2dbjA12 GLY 50 HA2 -0.01 0.03 0.22 -0.51 4.01 3.74 2dbjA12 GLY 50 HA3 -0.02 0.12 0.83 -0.51 4.01 4.43 2dbjA12 GLU 51 H -0.03 0.14 0.09 -0.55 8.60 8.26 2dbjA12 GLU 51 HA -0.02 0.17 0.68 -0.75 4.29 4.37 2dbjA12 GLU 51 HB2 -0.01 0.08 0.05 -0.04 2.09 2.17 2dbjA12 GLU 51 HB3 -0.01 0.06 -0.21 -0.04 1.99 1.79 2dbjA12 GLU 51 HG2 -0.02 -0.10 0.05 -0.04 2.34 2.23 2dbjA12 GLU 51 HG3 -0.02 0.01 -0.13 -0.04 2.34 2.15 2dbjA12 LEU 52 H -0.04 0.20 0.14 -0.55 8.37 8.13 2dbjA12 LEU 52 HA -0.11 0.09 0.75 -0.75 4.35 4.33 2dbjA12 LEU 52 HB2 -0.14 -0.01 0.10 -0.04 1.64 1.54 2dbjA12 LEU 52 HB3 -0.08 -0.01 0.18 -0.04 1.64 1.69 2dbjA12 LEU 52 HG -0.38 0.17 0.21 -0.04 1.64 1.59 2dbjA12 LEU 52 HD13 -0.74 -0.00 -0.01 -0.04 0.93 0.14 2dbjA12 LEU 52 HD23 -0.12 -0.01 -0.26 -0.04 0.89 0.46 2dbjA12 VAL 53 H -0.12 0.49 0.35 -0.55 8.24 8.42 2dbjA12 VAL 53 HA -0.03 0.13 0.83 -0.75 4.13 4.31 2dbjA12 VAL 53 HB -0.03 -0.04 0.05 -0.04 2.12 2.06 2dbjA12 VAL 53 HG13 -0.03 0.01 -0.15 -0.04 0.97 0.76 2dbjA12 VAL 53 HG23 -0.06 -0.01 -0.31 -0.04 0.95 0.53 2dbjA12 GLY 54 H -0.23 0.35 0.17 -0.55 8.43 8.17 2dbjA12 GLY 54 HA2 -0.02 0.17 -0.43 -0.51 4.01 3.23 2dbjA12 GLY 54 HA3 -0.03 0.18 0.48 -0.51 4.01 4.14 2dbjA12 TYR 55 H 0.14 0.38 0.06 -0.55 8.29 8.32 2dbjA12 TYR 55 HA -0.23 0.19 1.12 -0.75 4.56 4.88 2dbjA12 TYR 55 HB2 -0.53 -0.03 -0.08 -0.04 3.06 2.39 2dbjA12 TYR 55 HB3 -0.65 -0.04 0.01 -0.04 2.98 2.26 2dbjA12 TYR 55 HD2 -0.16 0.04 -0.19 -0.04 7.15 6.80 2dbjA12 TYR 55 HE2 0.16 0.12 -0.04 -0.04 6.85 7.05 2dbjA12 ARG 56 H -0.23 0.58 0.31 -0.55 8.46 8.56 2dbjA12 ARG 56 HA -0.02 0.20 1.03 -0.75 4.34 4.80 2dbjA12 ARG 56 HB2 -0.26 -0.01 0.12 -0.04 1.90 1.71 2dbjA12 ARG 56 HB3 0.14 0.01 0.02 -0.04 1.80 1.93 2dbjA12 ARG 56 HG2 0.02 0.10 0.04 -0.04 1.67 1.78 2dbjA12 ARG 56 HG3 -0.06 -0.03 -0.21 -0.04 1.67 1.34 2dbjA12 ARG 56 HD2 0.12 0.01 -0.04 -0.04 3.22 3.27 2dbjA12 ARG 56 HD3 0.04 -0.01 -0.06 -0.04 3.22 3.15 2dbjA12 ILE 57 H 0.01 0.24 0.06 -0.55 8.25 8.01 2dbjA12 ILE 57 HA 0.04 0.38 0.95 -0.75 4.18 4.79 2dbjA12 ILE 57 HB 0.03 -0.08 0.08 -0.04 1.89 1.88 2dbjA12 ILE 57 HG12 -0.35 0.03 -0.18 -0.04 1.49 0.95 2dbjA12 ILE 57 HG13 -0.23 -0.07 -0.21 -0.04 1.21 0.66 2dbjA12 ILE 57 HG23 0.03 0.00 -0.25 -0.04 0.93 0.67 2dbjA12 ILE 57 HD13 0.05 0.01 -0.17 -0.04 0.88 0.73 2dbjA12 SER 58 H 0.21 0.81 0.39 -0.55 8.46 9.33 2dbjA12 SER 58 HA 0.10 0.07 0.96 -0.75 4.49 4.88 2dbjA12 SER 58 HB2 -0.07 0.01 0.06 -0.04 3.95 3.91 2dbjA12 SER 58 HB3 -0.12 -0.02 0.21 -0.04 3.93 3.97 2dbjA12 HIS 59 H 0.09 0.34 0.27 -0.55 8.41 8.56 2dbjA12 HIS 59 HA -0.17 0.33 1.01 -0.75 4.63 5.04 2dbjA12 HIS 59 HB2 -0.22 0.01 -0.09 -0.04 3.26 2.92 2dbjA12 HIS 59 HB3 -0.05 -0.05 -0.16 -0.04 3.20 2.90 2dbjA12 HIS 59 HD2 0.06 0.08 -0.01 -0.04 6.97 7.05 2dbjA12 HIS 59 HE1 0.22 0.02 -0.10 -0.04 7.75 7.85 2dbjA12 VAL 60 H -0.24 0.33 0.24 -0.55 8.24 8.02 2dbjA12 VAL 60 HA -0.10 -0.07 1.05 -0.75 4.13 4.25 2dbjA12 VAL 60 HB -0.11 0.03 0.05 -0.04 2.12 2.05 2dbjA12 VAL 60 HG13 -0.14 0.03 0.04 -0.04 0.97 0.85 2dbjA12 VAL 60 HG23 -0.02 0.01 -0.04 -0.04 0.95 0.85 2dbjA12 TRP 61 H 0.14 0.52 0.46 -0.55 7.97 8.54 2dbjA12 TRP 61 HA -0.02 0.18 0.89 -0.75 4.62 4.91 2dbjA12 TRP 61 HB2 -0.03 0.09 0.13 -0.04 3.23 3.38 2dbjA12 TRP 61 HB3 -0.03 -0.05 -0.09 -0.04 3.23 3.02 2dbjA12 TRP 61 HD1 -0.08 -0.02 -0.24 -0.04 7.22 6.84 2dbjA12 TRP 61 HE1 0.19 0.02 -0.18 -0.04 10.20 10.18 2dbjA12 TRP 61 HE3 -0.06 0.01 -0.17 -0.04 7.59 7.33 2dbjA12 TRP 61 HZ2 0.08 0.00 -0.19 -0.04 7.44 7.29 2dbjA12 TRP 61 HZ3 -0.13 0.17 -0.00 -0.04 7.13 7.13 2dbjA12 TRP 61 HH2 -0.06 -0.00 -0.08 -0.04 7.19 7.01 2dbjA12 GLN 62 H 0.10 0.57 0.19 -0.55 8.47 8.78 2dbjA12 GLN 62 HA 0.08 0.10 1.11 -0.75 4.36 4.90 2dbjA12 GLN 62 HB2 0.02 0.10 0.14 -0.04 2.15 2.37 2dbjA12 GLN 62 HB3 0.03 -0.02 0.01 -0.04 2.02 2.01 2dbjA12 GLN 62 HG2 0.03 0.01 0.04 -0.04 2.40 2.44 2dbjA12 GLN 62 HG3 0.01 -0.03 -0.23 -0.04 2.39 2.10 2dbjA12 GLN 62 HE21 -0.00 -0.00 -0.08 -0.04 6.97 6.84 2dbjA12 GLN 62 HE22 -0.01 -0.00 -0.06 -0.04 7.69 7.58 2dbjA12 SER 63 H 0.07 0.67 0.38 -0.55 8.46 9.03 2dbjA12 SER 63 HA 0.06 0.15 1.01 -0.75 4.49 4.96 2dbjA12 SER 63 HB2 0.07 0.03 -0.10 -0.04 3.95 3.90 2dbjA12 SER 63 HB3 0.06 0.13 0.03 -0.04 3.93 4.11 2dbjA12 ALA 64 H 0.05 0.24 0.17 -0.55 8.40 8.32 2dbjA12 ALA 64 HA 0.03 0.02 0.46 -0.75 4.34 4.10 2dbjA12 ALA 64 HB3 0.04 0.02 0.17 -0.04 1.41 1.60 2dbjA12 GLY 65 H 0.02 0.21 0.26 -0.55 8.43 8.37 2dbjA12 GLY 65 HA2 0.01 -0.01 0.37 -0.51 4.01 3.87 2dbjA12 GLY 65 HA3 0.02 0.18 0.73 -0.51 4.01 4.42 2dbjA12 ILE 66 H 0.03 0.26 -0.71 -0.55 8.25 7.27 2dbjA12 ILE 66 HA 0.01 0.16 0.88 -0.75 4.18 4.48 2dbjA12 ILE 66 HB 0.02 -0.03 -0.08 -0.04 1.89 1.76 2dbjA12 ILE 66 HG12 0.01 -0.01 -0.41 -0.04 1.49 1.04 2dbjA12 ILE 66 HG13 -0.00 -0.01 -0.10 -0.04 1.21 1.06 2dbjA12 ILE 66 HG23 0.00 -0.01 -0.25 -0.04 0.93 0.63 2dbjA12 ILE 66 HD13 -0.00 0.07 0.04 -0.04 0.88 0.95 2dbjA12 SER 67 H 0.02 0.24 0.09 -0.55 8.46 8.27 2dbjA12 SER 67 HA 0.06 0.13 1.12 -0.75 4.49 5.05 2dbjA12 SER 67 HB2 0.03 0.04 0.08 -0.04 3.95 4.06 2dbjA12 SER 67 HB3 0.03 -0.02 -0.05 -0.04 3.93 3.85 2dbjA12 LYS 68 H 0.11 0.74 0.32 -0.55 8.42 9.03 2dbjA12 LYS 68 HA 0.04 0.12 0.86 -0.75 4.32 4.58 2dbjA12 LYS 68 HB2 0.02 0.04 -0.07 -0.04 1.87 1.82 2dbjA12 LYS 68 HB3 0.00 0.05 -0.04 -0.04 1.79 1.77 2dbjA12 LYS 68 HG2 0.00 -0.04 -0.30 -0.04 1.46 1.09 2dbjA12 LYS 68 HG3 0.11 0.01 -0.01 -0.04 1.46 1.53 2dbjA12 LYS 68 HD2 -0.24 -0.03 -0.20 -0.04 1.69 1.18 2dbjA12 LYS 68 HD3 -0.18 0.01 -0.16 -0.04 1.68 1.31 2dbjA12 LYS 68 HE2 -0.15 0.02 -0.10 -0.04 2.99 2.73 2dbjA12 LYS 68 HE3 -0.06 0.01 -0.10 -0.04 2.99 2.80 2dbjA12 GLU 69 H 0.04 0.21 0.21 -0.55 8.60 8.51 2dbjA12 GLU 69 HA 0.09 -0.02 1.15 -0.75 4.29 4.75 2dbjA12 GLU 69 HB2 -0.04 0.07 0.00 -0.04 2.09 2.08 2dbjA12 GLU 69 HB3 -0.01 -0.01 -0.00 -0.04 1.99 1.93 2dbjA12 GLU 69 HG2 0.00 -0.01 0.04 -0.04 2.34 2.33 2dbjA12 GLU 69 HG3 -0.01 0.01 0.09 -0.04 2.34 2.39 2dbjA12 LEU 70 H -0.11 0.44 0.37 -0.55 8.37 8.52 2dbjA12 LEU 70 HA -0.09 0.13 0.87 -0.75 4.35 4.50 2dbjA12 LEU 70 HB2 -0.40 0.13 0.05 -0.04 1.64 1.38 2dbjA12 LEU 70 HB3 -0.13 -0.03 0.09 -0.04 1.64 1.52 2dbjA12 LEU 70 HG 0.12 -0.09 -0.58 -0.04 1.64 1.04 2dbjA12 LEU 70 HD13 0.08 -0.01 -0.09 -0.04 0.93 0.87 2dbjA12 LEU 70 HD23 0.02 -0.00 0.04 -0.04 0.89 0.91 2dbjA12 LEU 71 H -0.03 0.23 0.22 -0.55 8.37 8.24 2dbjA12 LEU 71 HA 0.13 0.05 1.05 -0.75 4.35 4.82 2dbjA12 LEU 71 HB2 -0.00 -0.05 -0.17 -0.04 1.64 1.38 2dbjA12 LEU 71 HB3 0.07 0.00 -0.02 -0.04 1.64 1.65 2dbjA12 LEU 71 HG 0.13 0.15 0.04 -0.04 1.64 1.91 2dbjA12 LEU 71 HD13 0.02 -0.00 -0.05 -0.04 0.93 0.85 2dbjA12 LEU 71 HD23 0.08 -0.01 -0.07 -0.04 0.89 0.85 2dbjA12 GLU 72 H 0.26 0.77 0.39 -0.55 8.60 9.48 2dbjA12 GLU 72 HA 0.16 0.17 0.91 -0.75 4.29 4.77 2dbjA12 GLU 72 HB2 -0.01 -0.00 0.02 -0.04 2.09 2.05 2dbjA12 GLU 72 HB3 0.06 -0.08 0.02 -0.04 1.99 1.95 2dbjA12 GLU 72 HG2 0.04 0.04 0.09 -0.04 2.34 2.47 2dbjA12 GLU 72 HG3 -0.01 -0.01 -0.07 -0.04 2.34 2.21 2dbjA12 GLU 73 H 0.08 0.19 0.15 -0.55 8.60 8.46 2dbjA12 GLU 73 HA 0.06 0.21 1.01 -0.75 4.29 4.81 2dbjA12 GLU 73 HB2 0.06 -0.03 0.16 -0.04 2.09 2.24 2dbjA12 GLU 73 HB3 0.05 0.03 0.02 -0.04 1.99 2.05 2dbjA12 GLU 73 HG2 0.05 0.07 -0.13 -0.04 2.34 2.30 2dbjA12 GLU 73 HG3 0.07 -0.05 -0.39 -0.04 2.34 1.93 2dbjA12 VAL 74 H 0.06 0.42 0.23 -0.55 8.24 8.39 2dbjA12 VAL 74 HA 0.10 0.13 0.95 -0.75 4.13 4.56 2dbjA12 VAL 74 HB 0.27 0.18 -0.06 -0.04 2.12 2.47 2dbjA12 VAL 74 HG13 0.18 0.01 -0.16 -0.04 0.97 0.97 2dbjA12 VAL 74 HG23 0.05 -0.02 -0.11 -0.04 0.95 0.83 2dbjA12 GLY 75 H 0.12 0.05 0.14 -0.55 8.43 8.19 2dbjA12 GLY 75 HA2 0.06 0.27 0.90 -0.51 4.01 4.74 2dbjA12 GLY 75 HA3 0.08 -0.06 0.43 -0.51 4.01 3.95 2dbjA12 GLN 76 H 0.06 0.26 0.18 -0.55 8.47 8.42 2dbjA12 GLN 76 HA 0.15 0.06 0.21 -0.75 4.36 4.02 2dbjA12 GLN 76 HB2 0.06 0.04 -0.07 -0.04 2.15 2.13 2dbjA12 GLN 76 HB3 0.01 0.00 -0.17 -0.04 2.02 1.82 2dbjA12 GLN 76 HG2 0.04 -0.16 0.19 -0.04 2.40 2.44 2dbjA12 GLN 76 HG3 0.05 0.01 -0.01 -0.04 2.39 2.40 2dbjA12 GLN 76 HE21 0.02 -0.07 0.08 -0.04 6.97 6.96 2dbjA12 GLN 76 HE22 0.01 0.00 0.05 -0.04 7.69 7.71 2dbjA12 ASN 77 H 0.08 -0.01 -0.02 -0.55 8.53 8.04 2dbjA12 ASN 77 HA 0.06 0.06 0.31 -0.75 4.76 4.44 2dbjA12 ASN 77 HB2 0.05 -0.12 0.14 -0.04 2.88 2.91 2dbjA12 ASN 77 HB3 0.04 0.03 0.00 -0.04 2.79 2.81 2dbjA12 ASN 77 HD21 0.02 0.02 0.01 -0.04 7.03 7.04 2dbjA12 ASN 77 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 2dbjA12 GLY 78 H 0.09 -0.07 -0.12 -0.55 8.43 7.78 2dbjA12 GLY 78 HA2 0.03 -0.08 0.34 -0.51 4.01 3.80 2dbjA12 GLY 78 HA3 0.11 -0.02 0.23 -0.51 4.01 3.82 2dbjA12 SER 79 H -0.08 -0.09 0.23 -0.55 8.46 7.98 2dbjA12 SER 79 HA -0.32 0.27 0.93 -0.75 4.49 4.62 2dbjA12 SER 79 HB2 -0.19 -0.10 0.14 -0.04 3.95 3.76 2dbjA12 SER 79 HB3 -0.43 -0.02 0.03 -0.04 3.93 3.46 2dbjA12 ARG 80 H -0.20 -0.07 0.21 -0.55 8.46 7.85 2dbjA12 ARG 80 HA -0.45 0.32 1.02 -0.75 4.34 4.47 2dbjA12 ARG 80 HB2 -0.22 -0.01 0.07 -0.04 1.90 1.70 2dbjA12 ARG 80 HB3 -0.12 -0.05 0.13 -0.04 1.80 1.71 2dbjA12 ARG 80 HG2 -0.15 0.14 0.12 -0.04 1.67 1.74 2dbjA12 ARG 80 HG3 -0.13 -0.04 -0.01 -0.04 1.67 1.46 2dbjA12 ARG 80 HD2 -0.05 -0.01 -0.66 -0.04 3.22 2.46 2dbjA12 ARG 80 HD3 -0.05 0.03 -0.18 -0.04 3.22 2.98 2dbjA12 ALA 81 H -0.04 0.43 0.29 -0.55 8.40 8.53 2dbjA12 ALA 81 HA 0.08 0.16 0.93 -0.75 4.34 4.76 2dbjA12 ALA 81 HB3 0.30 0.01 -0.10 -0.04 1.41 1.59 2dbjA12 ARG 82 H 0.05 0.22 0.17 -0.55 8.46 8.33 2dbjA12 ARG 82 HA 0.04 0.45 0.99 -0.75 4.34 5.07 2dbjA12 ARG 82 HB2 0.01 -0.01 -0.16 -0.04 1.90 1.71 2dbjA12 ARG 82 HB3 0.02 -0.04 0.02 -0.04 1.80 1.75 2dbjA12 ARG 82 HG2 0.03 0.01 -0.20 -0.04 1.67 1.47 2dbjA12 ARG 82 HG3 0.03 0.06 -0.10 -0.04 1.67 1.63 2dbjA12 ARG 82 HD2 0.02 -0.02 -0.15 -0.04 3.22 3.04 2dbjA12 ARG 82 HD3 0.01 -0.02 -0.11 -0.04 3.22 3.06 2dbjA12 ILE 83 H 0.04 0.37 0.28 -0.55 8.25 8.39 2dbjA12 ILE 83 HA 0.01 0.20 0.96 -0.75 4.18 4.60 2dbjA12 ILE 83 HB 0.10 -0.03 -0.10 -0.04 1.89 1.83 2dbjA12 ILE 83 HG12 -0.12 0.03 -0.42 -0.04 1.49 0.94 2dbjA12 ILE 83 HG13 -0.03 0.04 -0.15 -0.04 1.21 1.02 2dbjA12 ILE 83 HG23 -0.03 0.01 -0.06 -0.04 0.93 0.81 2dbjA12 ILE 83 HD13 -0.54 0.01 -0.18 -0.04 0.88 0.13 2dbjA12 SER 84 H 0.05 0.17 0.10 -0.55 8.46 8.24 2dbjA12 SER 84 HA 0.05 0.25 0.81 -0.75 4.49 4.85 2dbjA12 SER 84 HB2 0.01 -0.05 0.15 -0.04 3.95 4.02 2dbjA12 SER 84 HB3 -0.01 0.09 -0.04 -0.04 3.93 3.93 2dbjA12 VAL 85 H 0.06 0.23 -0.07 -0.55 8.24 7.92 2dbjA12 VAL 85 HA 0.09 -0.06 0.23 -0.75 4.13 3.64 2dbjA12 VAL 85 HB -0.15 0.01 0.04 -0.04 2.12 1.98 2dbjA12 VAL 85 HG13 -0.55 -0.02 -0.18 -0.04 0.97 0.18 2dbjA12 VAL 85 HG23 0.12 0.00 -0.12 -0.04 0.95 0.92 2dbjA12 GLN 86 H -1.06 0.05 0.19 -0.55 8.47 7.11 2dbjA12 GLN 86 HA -0.34 0.12 0.53 -0.75 4.36 3.92 2dbjA12 GLN 86 HB2 -1.20 -0.05 0.01 -0.04 2.15 0.87 2dbjA12 GLN 86 HB3 -0.44 -0.02 0.04 -0.04 2.02 1.56 2dbjA12 GLN 86 HG2 -0.27 0.24 0.11 -0.04 2.40 2.43 2dbjA12 GLN 86 HG3 -0.25 -0.06 -0.00 -0.04 2.39 2.05 2dbjA12 GLN 86 HE21 0.01 -0.05 0.03 -0.04 6.97 6.92 2dbjA12 GLN 86 HE22 -0.03 -0.04 0.01 -0.04 7.69 7.59 2dbjA12 VAL 87 H -1.32 0.06 -0.11 -0.55 8.24 6.33 2dbjA12 VAL 87 HA -0.23 0.19 0.74 -0.75 4.13 4.07 2dbjA12 VAL 87 HB -0.26 -0.07 -0.13 -0.04 2.12 1.62 2dbjA12 VAL 87 HG13 0.03 -0.02 -0.29 -0.04 0.97 0.65 2dbjA12 VAL 87 HG23 -0.22 0.00 -0.26 -0.04 0.95 0.42 2dbjA12 HIS 88 H 0.02 0.18 0.06 -0.55 8.41 8.13 2dbjA12 HIS 88 HA 0.02 0.18 0.81 -0.75 4.63 4.89 2dbjA12 HIS 88 HB2 -0.01 -0.04 0.02 -0.04 3.26 3.19 2dbjA12 HIS 88 HB3 0.00 -0.00 -0.02 -0.04 3.20 3.14 2dbjA12 HIS 88 HD2 0.01 0.16 -0.02 -0.04 6.97 7.08 2dbjA12 HIS 88 HE1 0.02 -0.02 -0.06 -0.04 7.75 7.64 2dbjA12 ASN 89 H -0.00 0.31 -0.13 -0.55 8.53 8.16 2dbjA12 ASN 89 HA -0.19 0.14 0.43 -0.75 4.76 4.39 2dbjA12 ASN 89 HB2 0.06 -0.10 -0.12 -0.04 2.88 2.69 2dbjA12 ASN 89 HB3 0.05 0.17 0.20 -0.04 2.79 3.18 2dbjA12 ASN 89 HD21 0.12 -0.03 0.11 -0.04 7.03 7.19 2dbjA12 ASN 89 HD22 0.08 -0.00 0.29 -0.04 7.74 8.07 2dbjA12 ALA 90 H -0.06 0.11 -0.18 -0.55 8.40 7.72 2dbjA12 ALA 90 HA 0.05 0.19 0.93 -0.75 4.34 4.75 2dbjA12 ALA 90 HB3 0.16 0.03 -0.42 -0.04 1.41 1.13 2dbjA12 THR 91 H 0.06 0.76 0.33 -0.55 8.28 8.88 2dbjA12 THR 91 HA -0.01 0.16 0.90 -0.75 4.39 4.69 2dbjA12 THR 91 HB 0.00 0.01 -0.08 -0.04 4.32 4.21 2dbjA12 THR 91 HG23 0.10 -0.01 -0.10 -0.04 1.22 1.17 2dbjA12 CYS 92 H -0.14 0.54 0.32 -0.55 8.50 8.68 2dbjA12 CYS 92 HA -0.36 0.28 1.01 -0.75 4.58 4.76 2dbjA12 CYS 92 HB2 -1.14 -0.04 -0.01 -0.04 2.97 1.74 2dbjA12 CYS 92 HB3 -0.51 -0.00 0.12 -0.04 2.97 2.53 2dbjA12 THR 93 H -0.26 0.19 0.19 -0.55 8.28 7.85 2dbjA12 THR 93 HA -0.10 0.28 0.97 -0.75 4.39 4.78 2dbjA12 THR 93 HB -0.11 -0.03 0.09 -0.04 4.32 4.23 2dbjA12 THR 93 HG23 -0.06 0.02 -0.20 -0.04 1.22 0.94 2dbjA12 VAL 94 H -0.06 0.43 0.25 -0.55 8.24 8.30 2dbjA12 VAL 94 HA -0.02 0.26 0.85 -0.75 4.13 4.46 2dbjA12 VAL 94 HB 0.00 0.01 0.08 -0.04 2.12 2.16 2dbjA12 VAL 94 HG13 0.03 -0.01 -0.16 -0.04 0.97 0.79 2dbjA12 VAL 94 HG23 -0.07 0.01 -0.11 -0.04 0.95 0.74 2dbjA12 ARG 95 H 0.05 0.25 0.17 -0.55 8.46 8.37 2dbjA12 ARG 95 HA 0.09 0.15 0.63 -0.75 4.34 4.45 2dbjA12 ARG 95 HB2 0.07 -0.05 0.10 -0.04 1.90 1.98 2dbjA12 ARG 95 HB3 0.26 0.03 -0.06 -0.04 1.80 1.99 2dbjA12 ARG 95 HG2 0.02 0.12 -0.17 -0.04 1.67 1.60 2dbjA12 ARG 95 HG3 -0.03 -0.03 -0.71 -0.04 1.67 0.85 2dbjA12 ARG 95 HD2 -0.07 -0.05 -0.11 -0.04 3.22 2.94 2dbjA12 ARG 95 HD3 -0.19 -0.05 -0.09 -0.04 3.22 2.86 2dbjA12 ILE 96 H 0.04 0.22 0.09 -0.55 8.25 8.06 2dbjA12 ILE 96 HA -0.15 0.26 0.94 -0.75 4.18 4.47 2dbjA12 ILE 96 HB -0.20 0.03 0.08 -0.04 1.89 1.75 2dbjA12 ILE 96 HG12 -0.12 -0.03 -0.29 -0.04 1.49 1.01 2dbjA12 ILE 96 HG13 -0.01 0.01 -0.12 -0.04 1.21 1.05 2dbjA12 ILE 96 HG23 -0.95 0.00 -0.15 -0.04 0.93 -0.21 2dbjA12 ILE 96 HD13 0.04 0.02 -0.17 -0.04 0.88 0.73 2dbjA12 ALA 97 H -0.47 0.46 0.29 -0.55 8.40 8.13 2dbjA12 ALA 97 HA -0.41 0.20 1.00 -0.75 4.34 4.37 2dbjA12 ALA 97 HB3 -1.51 0.04 -0.04 -0.04 1.41 -0.14 2dbjA12 ALA 98 H -0.21 0.27 0.22 -0.55 8.40 8.13 2dbjA12 ALA 98 HA -0.32 0.10 0.70 -0.75 4.34 4.07 2dbjA12 ALA 98 HB3 -0.12 0.01 0.04 -0.04 1.41 1.30 2dbjA12 VAL 99 H -0.41 0.67 0.53 -0.55 8.24 8.48 2dbjA12 VAL 99 HA -0.15 0.11 0.99 -0.75 4.13 4.32 2dbjA12 VAL 99 HB -0.17 -0.02 -0.10 -0.04 2.12 1.79 2dbjA12 VAL 99 HG13 -0.08 -0.02 -0.11 -0.04 0.97 0.72 2dbjA12 VAL 99 HG23 -0.15 0.01 -0.27 -0.04 0.95 0.51 2dbjA12 THR 100 H -0.09 0.46 0.29 -0.55 8.28 8.38 2dbjA12 THR 100 HA -0.09 0.09 1.11 -0.75 4.39 4.75 2dbjA12 THR 100 HB -0.05 -0.09 0.14 -0.04 4.32 4.28 2dbjA12 THR 100 HG23 -0.08 0.04 -0.26 -0.04 1.22 0.88 2dbjA12 ARG 101 H -0.04 0.33 0.27 -0.55 8.46 8.47 2dbjA12 ARG 101 HA -0.03 0.12 0.51 -0.75 4.34 4.19 2dbjA12 ARG 101 HB2 -0.02 -0.03 0.18 -0.04 1.90 1.98 2dbjA12 ARG 101 HB3 -0.02 0.02 0.11 -0.04 1.80 1.87 2dbjA12 ARG 101 HG2 -0.02 0.01 0.04 -0.04 1.67 1.66 2dbjA12 ARG 101 HG3 -0.02 0.05 0.02 -0.04 1.67 1.68 2dbjA12 ARG 101 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 2dbjA12 ARG 101 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 2dbjA12 GLY 102 H -0.03 -0.11 -0.32 -0.55 8.43 7.42 2dbjA12 GLY 102 HA2 -0.02 0.12 0.86 -0.51 4.01 4.47 2dbjA12 GLY 102 HA3 -0.02 0.06 0.34 -0.51 4.01 3.89 2dbjA12 GLY 103 H -0.03 -0.07 0.14 -0.55 8.43 7.92 2dbjA12 GLY 103 HA2 -0.02 0.06 0.32 -0.51 4.01 3.86 2dbjA12 GLY 103 HA3 -0.02 0.07 0.17 -0.51 4.01 3.72 2dbjA12 VAL 104 H -0.02 0.17 0.14 -0.55 8.24 7.98 2dbjA12 VAL 104 HA -0.08 0.12 0.93 -0.75 4.13 4.35 2dbjA12 VAL 104 HB 0.01 -0.01 0.10 -0.04 2.12 2.18 2dbjA12 VAL 104 HG13 -0.07 0.03 -0.07 -0.04 0.97 0.81 2dbjA12 VAL 104 HG23 -0.02 -0.00 -0.04 -0.04 0.95 0.84 2dbjA12 GLY 105 H -0.12 0.45 0.28 -0.55 8.43 8.49 2dbjA12 GLY 105 HA2 -0.03 0.06 0.69 -0.51 4.01 4.22 2dbjA12 GLY 105 HA3 -0.07 0.09 0.40 -0.51 4.01 3.93 2dbjA12 PRO 106 HA 0.12 0.02 0.42 -0.51 4.44 4.48 2dbjA12 PRO 106 HB2 0.05 0.14 -0.11 -0.04 2.28 2.33 2dbjA12 PRO 106 HB3 0.04 0.01 0.04 -0.04 2.02 2.07 2dbjA12 PRO 106 HG2 0.00 -0.01 -0.19 -0.04 2.03 1.80 2dbjA12 PRO 106 HG3 0.01 0.07 -0.10 -0.04 2.03 1.97 2dbjA12 PRO 106 HD2 -0.02 0.01 0.04 -0.04 3.68 3.67 2dbjA12 PRO 106 HD3 0.00 0.12 0.10 -0.04 3.65 3.83 2dbjA12 PHE 107 H 0.43 0.06 0.13 -0.55 8.34 8.41 2dbjA12 PHE 107 HA -0.03 0.02 0.32 -0.75 4.62 4.17 2dbjA12 PHE 107 HB2 -0.02 -0.02 0.06 -0.04 3.15 3.13 2dbjA12 PHE 107 HB3 -0.03 0.02 -0.11 -0.04 3.06 2.89 2dbjA12 PHE 107 HD2 -0.03 -0.07 -0.16 -0.04 7.28 6.97 2dbjA12 PHE 107 HE2 -0.03 0.03 -0.02 -0.04 7.38 7.32 2dbjA12 PHE 107 HZ -0.03 -0.04 -0.05 -0.04 7.32 7.16 2dbjA12 SER 108 H 0.03 0.34 0.18 -0.55 8.46 8.47 2dbjA12 SER 108 HA 0.04 0.06 0.39 -0.75 4.49 4.23 2dbjA12 SER 108 HB2 0.04 -0.13 0.23 -0.04 3.95 4.05 2dbjA12 SER 108 HB3 0.01 0.14 0.24 -0.04 3.93 4.28 2dbjA12 ASP 109 H 0.04 0.06 0.14 -0.55 8.40 8.09 2dbjA12 ASP 109 HA 0.03 0.11 0.45 -0.75 4.63 4.47 2dbjA12 ASP 109 HB2 0.02 0.07 -0.03 -0.04 2.71 2.73 2dbjA12 ASP 109 HB3 0.02 -0.01 0.11 -0.04 2.70 2.78 2dbjA12 PRO 110 HA 0.01 0.24 0.48 -0.51 4.44 4.66 2dbjA12 PRO 110 HB2 -0.02 -0.05 -0.09 -0.04 2.28 2.09 2dbjA12 PRO 110 HB3 -0.02 0.04 0.03 -0.04 2.02 2.02 2dbjA12 PRO 110 HG2 -0.00 -0.02 0.11 -0.04 2.03 2.07 2dbjA12 PRO 110 HG3 -0.01 0.02 0.06 -0.04 2.03 2.06 2dbjA12 PRO 110 HD2 0.01 0.01 0.23 -0.04 3.68 3.89 2dbjA12 PRO 110 HD3 0.02 0.28 0.22 -0.04 3.65 4.12 2dbjA12 VAL 111 H -0.00 0.42 0.26 -0.55 8.24 8.37 2dbjA12 VAL 111 HA -0.00 0.15 0.95 -0.75 4.13 4.47 2dbjA12 VAL 111 HB 0.01 0.10 -0.02 -0.04 2.12 2.16 2dbjA12 VAL 111 HG13 -0.00 -0.02 0.06 -0.04 0.97 0.96 2dbjA12 VAL 111 HG23 -0.00 0.00 -0.05 -0.04 0.95 0.86 2dbjA12 LYS 112 H -0.01 0.19 0.10 -0.55 8.42 8.14 2dbjA12 LYS 112 HA -0.04 0.20 0.69 -0.75 4.32 4.41 2dbjA12 LYS 112 HB2 -0.02 0.00 -0.00 -0.04 1.87 1.81 2dbjA12 LYS 112 HB3 -0.00 -0.01 0.15 -0.04 1.79 1.89 2dbjA12 LYS 112 HG2 0.02 -0.04 -0.31 -0.04 1.46 1.09 2dbjA12 LYS 112 HG3 -0.00 0.01 -0.17 -0.04 1.46 1.26 2dbjA12 LYS 112 HD2 0.00 0.01 -0.08 -0.04 1.69 1.58 2dbjA12 LYS 112 HD3 0.01 -0.00 -0.04 -0.04 1.68 1.60 2dbjA12 LYS 112 HE2 0.04 -0.02 -0.12 -0.04 2.99 2.85 2dbjA12 LYS 112 HE3 0.02 0.00 -0.07 -0.04 2.99 2.91 2dbjA12 ILE 113 H -0.06 0.66 0.39 -0.55 8.25 8.69 2dbjA12 ILE 113 HA 0.03 0.13 0.97 -0.75 4.18 4.55 2dbjA12 ILE 113 HB -0.02 0.02 -0.06 -0.04 1.89 1.80 2dbjA12 ILE 113 HG12 -0.04 -0.05 -0.35 -0.04 1.49 1.01 2dbjA12 ILE 113 HG13 0.03 0.05 -0.17 -0.04 1.21 1.08 2dbjA12 ILE 113 HG23 -0.10 0.01 0.10 -0.04 0.93 0.90 2dbjA12 ILE 113 HD13 -0.00 -0.00 -0.12 -0.04 0.88 0.71 2dbjA12 PHE 114 H 0.18 0.16 0.12 -0.55 8.34 8.25 2dbjA12 PHE 114 HA 0.01 0.10 0.62 -0.75 4.62 4.59 2dbjA12 PHE 114 HB2 0.01 0.00 -0.00 -0.04 3.15 3.11 2dbjA12 PHE 114 HB3 0.00 -0.01 0.13 -0.04 3.06 3.14 2dbjA12 PHE 114 HD2 0.02 -0.01 -0.13 -0.04 7.28 7.12 2dbjA12 PHE 114 HE2 0.04 -0.02 -0.12 -0.04 7.38 7.24 2dbjA12 PHE 114 HZ 0.04 -0.08 -0.05 -0.04 7.32 7.20 2dbjA12 ILE 115 H -0.33 0.67 0.32 -0.55 8.25 8.37 2dbjA12 ILE 115 HA -0.14 0.15 0.61 -0.75 4.18 4.04 2dbjA12 ILE 115 HB -0.07 -0.41 0.22 -0.04 1.89 1.59 2dbjA12 ILE 115 HG12 -0.08 0.19 0.20 -0.04 1.49 1.75 2dbjA12 ILE 115 HG13 0.27 -0.04 -0.05 -0.04 1.21 1.34 2dbjA12 ILE 115 HG23 0.08 0.08 0.00 -0.04 0.93 1.05 2dbjA12 ILE 115 HD13 -0.00 -0.00 -0.07 -0.04 0.88 0.76 2dbjA12 PRO 116 HA -0.01 0.01 0.41 -0.51 4.44 4.33 2dbjA12 PRO 116 HB2 0.11 -0.02 -0.14 -0.04 2.28 2.18 2dbjA12 PRO 116 HB3 0.30 0.04 0.04 -0.04 2.02 2.35 2dbjA12 PRO 116 HG2 0.07 0.04 0.04 -0.04 2.03 2.15 2dbjA12 PRO 116 HG3 0.10 0.03 0.04 -0.04 2.03 2.15 2dbjA12 PRO 116 HD2 0.01 0.05 0.23 -0.04 3.68 3.93 2dbjA12 PRO 116 HD3 0.04 0.44 0.32 -0.04 3.65 4.40 2dbjA12 ALA 117 H 0.09 0.12 0.16 -0.55 8.40 8.23 2dbjA12 ALA 117 HA 0.06 -0.02 0.30 -0.75 4.34 3.93 2dbjA12 ALA 117 HB3 0.07 0.01 0.11 -0.04 1.41 1.56 2dbjA12 HIS 118 H 0.08 0.10 -0.08 -0.55 8.41 7.97 2dbjA12 HIS 118 HA -0.09 0.12 0.57 -0.75 4.63 4.48 2dbjA12 HIS 118 HB2 -0.14 0.04 -0.24 -0.04 3.26 2.89 2dbjA12 HIS 118 HB3 -0.05 -0.05 0.03 -0.04 3.20 3.09 2dbjA12 HIS 118 HD2 -0.02 0.13 -0.07 -0.04 6.97 6.96 2dbjA12 HIS 118 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.63 2dbjA12 SER 119 H -0.31 0.17 0.07 -0.55 8.46 7.85 2dbjA12 SER 119 HA -0.01 0.01 0.39 -0.75 4.49 4.12 2dbjA12 SER 119 HB2 -0.09 -0.02 0.09 -0.04 3.95 3.90 2dbjA12 SER 119 HB3 -0.12 0.13 -0.11 -0.04 3.93 3.79 2dbjA12 GLY 120 H 0.00 0.04 0.06 -0.55 8.43 7.99 2dbjA12 GLY 120 HA2 0.06 0.18 0.73 -0.51 4.01 4.47 2dbjA12 GLY 120 HA3 0.03 -0.00 0.41 -0.51 4.01 3.94 2dbjA12 PRO 121 HA 0.02 0.04 0.46 -0.51 4.44 4.45 2dbjA12 PRO 121 HB2 0.01 0.13 0.00 -0.04 2.28 2.38 2dbjA12 PRO 121 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2dbjA12 PRO 121 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 2dbjA12 PRO 121 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 2dbjA12 PRO 121 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 2dbjA12 PRO 121 HD3 0.02 0.13 0.18 -0.04 3.65 3.94 2dbjA12 SER 122 H 0.01 0.08 0.16 -0.55 8.46 8.16 2dbjA12 SER 122 HA 0.00 0.16 0.68 -0.75 4.49 4.58 2dbjA12 SER 122 HB2 0.00 -0.04 0.06 -0.04 3.95 3.93 2dbjA12 SER 122 HB3 0.00 0.09 0.03 -0.04 3.93 4.01 2dbjA12 SER 123 H 0.01 0.17 0.10 -0.55 8.46 8.19 2dbjA12 SER 123 HA 0.01 0.17 0.94 -0.75 4.49 4.85 2dbjA12 SER 123 HB2 0.01 0.06 -0.01 -0.04 3.95 3.97 2dbjA12 SER 123 HB3 0.01 0.05 -0.06 -0.04 3.93 3.89 2dbjA12 GLY 124 H 0.01 0.18 0.01 -0.55 8.43 8.08 2dbjA12 GLY 124 HA2 0.01 0.25 0.70 -0.51 4.01 4.45 2dbjA12 GLY 124 HA3 0.01 0.06 0.15 -0.51 4.01 3.71