============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 17 1.000 -9.286 -2.877 2.917 -99.200 -91.000 PHE 31 1.000 -5.301 2.000 4.791 -99.200 -91.000 TYR 32 0.840 -2.715 6.727 -3.037 -99.200 -91.000 TRP 35 1.040 -4.635 14.879 1.497 -99.200 -91.000 TRP6 35 1.020 -3.311 14.931 3.449 -99.200 -91.000 HIS 38 0.900 5.695 14.309 4.592 -99.200 -91.000 TYR 46 0.840 1.948 -0.493 -2.062 -99.200 -91.000 PHE 77 1.000 -7.633 -1.644 8.008 -99.200 -91.000 TYR 82 0.840 -3.392 9.434 5.398 -99.200 -91.000 PHE 88 1.000 -5.358 -5.171 5.727 -99.200 -91.000 PHE 94 1.000 -1.489 -10.508 10.646 -99.200 -91.000 TYR 96 0.840 5.490 -2.742 5.378 -99.200 -91.000 TYR 103 0.840 15.448 -0.792 -5.469 -99.200 -91.000 TYR 108 0.840 8.244 -6.645 6.623 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dj2A4 GLY 1 HA2 0.00 -0.10 0.18 -0.51 4.01 3.58 2dj2A4 GLY 1 HA3 -0.00 0.02 0.14 -0.51 4.01 3.65 2dj2A4 SER 2 H -0.00 0.03 0.08 -0.55 8.46 8.02 2dj2A4 SER 2 HA -0.00 0.10 0.56 -0.75 4.49 4.40 2dj2A4 SER 2 HB2 0.00 0.01 0.05 -0.04 3.95 3.97 2dj2A4 SER 2 HB3 -0.00 -0.08 0.02 -0.04 3.93 3.83 2dj2A4 SER 3 H -0.00 0.04 0.18 -0.55 8.46 8.13 2dj2A4 SER 3 HA -0.00 0.22 0.76 -0.75 4.49 4.71 2dj2A4 SER 3 HB2 -0.00 -0.05 0.14 -0.04 3.95 4.00 2dj2A4 SER 3 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.90 2dj2A4 GLY 4 H -0.00 0.02 0.14 -0.55 8.43 8.04 2dj2A4 GLY 4 HA2 -0.00 -0.03 0.24 -0.51 4.01 3.70 2dj2A4 GLY 4 HA3 -0.01 0.28 0.89 -0.51 4.01 4.66 2dj2A4 SER 5 H -0.00 0.10 0.13 -0.55 8.46 8.14 2dj2A4 SER 5 HA -0.00 0.01 0.45 -0.75 4.49 4.19 2dj2A4 SER 5 HB2 0.00 -0.05 0.12 -0.04 3.95 3.98 2dj2A4 SER 5 HB3 -0.00 0.10 0.05 -0.04 3.93 4.04 2dj2A4 SER 6 H -0.00 0.07 0.15 -0.55 8.46 8.13 2dj2A4 SER 6 HA -0.01 0.16 0.59 -0.75 4.49 4.48 2dj2A4 SER 6 HB2 -0.00 0.00 0.15 -0.04 3.95 4.06 2dj2A4 SER 6 HB3 -0.01 -0.04 0.23 -0.04 3.93 4.07 2dj2A4 GLY 7 H -0.01 0.46 0.21 -0.55 8.43 8.54 2dj2A4 GLY 7 HA2 -0.02 0.03 0.29 -0.51 4.01 3.81 2dj2A4 GLY 7 HA3 -0.02 -0.01 0.42 -0.51 4.01 3.89 2dj2A4 VAL 8 H -0.03 0.03 0.15 -0.55 8.24 7.83 2dj2A4 VAL 8 HA -0.03 0.26 0.79 -0.75 4.13 4.39 2dj2A4 VAL 8 HB -0.06 0.01 -0.16 -0.04 2.12 1.87 2dj2A4 VAL 8 HG13 -0.04 0.04 -0.09 -0.04 0.97 0.85 2dj2A4 VAL 8 HG23 -0.06 -0.04 0.11 -0.04 0.95 0.92 2dj2A4 THR 9 H -0.03 -0.08 0.08 -0.55 8.28 7.69 2dj2A4 THR 9 HA -0.03 0.21 0.47 -0.75 4.39 4.29 2dj2A4 THR 9 HB 0.01 -0.03 -0.10 -0.04 4.32 4.16 2dj2A4 THR 9 HG23 0.14 -0.01 -0.27 -0.04 1.22 1.05 2dj2A4 LEU 10 H -0.00 0.50 0.35 -0.55 8.37 8.67 2dj2A4 LEU 10 HA -0.01 0.15 0.86 -0.75 4.35 4.60 2dj2A4 LEU 10 HB2 -0.05 -0.06 0.08 -0.04 1.64 1.57 2dj2A4 LEU 10 HB3 -0.03 -0.01 -0.01 -0.04 1.64 1.54 2dj2A4 LEU 10 HG -0.03 0.12 -0.02 -0.04 1.64 1.67 2dj2A4 LEU 10 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 2dj2A4 LEU 10 HD23 -0.03 0.01 -0.10 -0.04 0.89 0.74 2dj2A4 SER 11 H -0.00 0.19 0.12 -0.55 8.46 8.22 2dj2A4 SER 11 HA 0.01 0.31 0.85 -0.75 4.49 4.92 2dj2A4 SER 11 HB2 0.03 0.00 0.05 -0.04 3.95 3.99 2dj2A4 SER 11 HB3 0.01 -0.02 0.20 -0.04 3.93 4.08 2dj2A4 LEU 12 H -0.01 0.32 0.10 -0.55 8.37 8.24 2dj2A4 LEU 12 HA 0.01 0.17 0.69 -0.75 4.35 4.46 2dj2A4 LEU 12 HB2 0.04 -0.05 -0.04 -0.04 1.64 1.55 2dj2A4 LEU 12 HB3 -0.06 -0.01 -0.02 -0.04 1.64 1.50 2dj2A4 LEU 12 HG -0.10 0.01 -0.24 -0.04 1.64 1.27 2dj2A4 LEU 12 HD13 -0.40 0.01 -0.13 -0.04 0.93 0.37 2dj2A4 LEU 12 HD23 -0.16 0.03 -0.09 -0.04 0.89 0.63 2dj2A4 THR 13 H 0.08 0.20 0.01 -0.55 8.28 8.02 2dj2A4 THR 13 HA 0.08 0.25 0.91 -0.75 4.39 4.87 2dj2A4 THR 13 HB 0.04 -0.01 0.11 -0.04 4.32 4.41 2dj2A4 THR 13 HG23 0.03 0.05 -0.20 -0.04 1.22 1.06 2dj2A4 LYS 14 H 0.04 0.24 0.14 -0.55 8.42 8.28 2dj2A4 LYS 14 HA 0.04 0.08 0.34 -0.75 4.32 4.02 2dj2A4 LYS 14 HB2 -0.01 0.08 0.11 -0.04 1.87 2.00 2dj2A4 LYS 14 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.83 2dj2A4 LYS 14 HG2 0.02 -0.10 -0.05 -0.04 1.46 1.28 2dj2A4 LYS 14 HG3 0.01 0.09 -0.19 -0.04 1.46 1.32 2dj2A4 LYS 14 HD2 -0.01 0.04 0.01 -0.04 1.69 1.69 2dj2A4 LYS 14 HD3 -0.01 -0.07 0.09 -0.04 1.68 1.65 2dj2A4 LYS 14 HE2 0.00 0.09 0.06 -0.04 2.99 3.11 2dj2A4 LYS 14 HE3 0.01 -0.06 0.02 -0.04 2.99 2.91 2dj2A4 ASP 15 H 0.05 -0.11 -0.84 -0.55 8.40 6.95 2dj2A4 ASP 15 HA 0.04 0.23 0.72 -0.75 4.63 4.87 2dj2A4 ASP 15 HB2 0.02 -0.04 -0.00 -0.04 2.71 2.65 2dj2A4 ASP 15 HB3 0.03 0.01 -0.05 -0.04 2.70 2.65 2dj2A4 ASN 16 H 0.08 0.16 -0.07 -0.55 8.53 8.15 2dj2A4 ASN 16 HA 0.04 0.21 0.78 -0.75 4.76 5.04 2dj2A4 ASN 16 HB2 0.01 0.06 0.17 -0.04 2.88 3.08 2dj2A4 ASN 16 HB3 0.02 0.10 -0.09 -0.04 2.79 2.79 2dj2A4 ASN 16 HD21 0.00 0.05 0.10 -0.04 7.03 7.15 2dj2A4 ASN 16 HD22 0.02 0.19 0.23 -0.04 7.74 8.14 2dj2A4 PHE 17 H 0.18 0.21 -0.09 -0.55 8.34 8.09 2dj2A4 PHE 17 HA -0.05 0.13 0.70 -0.75 4.62 4.65 2dj2A4 PHE 17 HB2 0.00 -0.04 -0.44 -0.04 3.15 2.63 2dj2A4 PHE 17 HB3 0.03 0.00 -0.06 -0.04 3.06 2.99 2dj2A4 PHE 17 HD2 -0.00 0.00 -0.37 -0.04 7.28 6.87 2dj2A4 PHE 17 HE2 -0.05 0.03 -0.17 -0.04 7.38 7.15 2dj2A4 PHE 17 HZ -0.96 0.06 -0.16 -0.04 7.32 6.23 2dj2A4 ASP 18 H 0.22 0.15 -0.03 -0.55 8.40 8.19 2dj2A4 ASP 18 HA 0.11 0.17 0.55 -0.75 4.63 4.70 2dj2A4 ASP 18 HB2 0.14 0.01 0.01 -0.04 2.71 2.82 2dj2A4 ASP 18 HB3 0.11 0.10 0.02 -0.04 2.70 2.89 2dj2A4 ASP 19 H 0.04 -0.09 -0.50 -0.55 8.40 7.30 2dj2A4 ASP 19 HA 0.02 0.26 0.64 -0.75 4.63 4.79 2dj2A4 ASP 19 HB2 0.03 0.02 -0.03 -0.04 2.71 2.69 2dj2A4 ASP 19 HB3 0.01 -0.04 -0.04 -0.04 2.70 2.59 2dj2A4 VAL 20 H -0.06 -0.06 -0.50 -0.55 8.24 7.07 2dj2A4 VAL 20 HA -0.04 0.25 0.67 -0.75 4.13 4.26 2dj2A4 VAL 20 HB -0.13 0.03 0.13 -0.04 2.12 2.11 2dj2A4 VAL 20 HG13 -0.09 0.01 -0.20 -0.04 0.97 0.64 2dj2A4 VAL 20 HG23 -0.03 -0.03 -0.05 -0.04 0.95 0.80 2dj2A4 VAL 21 H -0.24 0.28 -0.05 -0.55 8.24 7.67 2dj2A4 VAL 21 HA -0.17 0.11 0.25 -0.75 4.13 3.57 2dj2A4 VAL 21 HB -0.37 0.10 0.06 -0.04 2.12 1.87 2dj2A4 VAL 21 HG13 -0.10 0.00 -0.24 -0.04 0.97 0.59 2dj2A4 VAL 21 HG23 -0.91 0.00 -0.04 -0.04 0.95 -0.04 2dj2A4 ASN 22 H -0.05 0.07 -0.64 -0.55 8.53 7.36 2dj2A4 ASN 22 HA 0.04 -0.01 0.00 -0.75 4.76 4.04 2dj2A4 ASN 22 HB2 0.04 0.06 -0.06 -0.04 2.88 2.88 2dj2A4 ASN 22 HB3 0.03 0.17 -0.04 -0.04 2.79 2.91 2dj2A4 ASN 22 HD21 0.01 -0.02 -0.21 -0.04 7.03 6.77 2dj2A4 ASN 22 HD22 0.02 -0.01 -0.29 -0.04 7.74 7.42 2dj2A4 ASN 23 H -0.02 0.21 -0.88 -0.55 8.53 7.29 2dj2A4 ASN 23 HA 0.00 0.12 0.62 -0.75 4.76 4.75 2dj2A4 ASN 23 HB2 -0.02 0.11 0.07 -0.04 2.88 3.00 2dj2A4 ASN 23 HB3 -0.01 -0.06 0.16 -0.04 2.79 2.84 2dj2A4 ASN 23 HD21 -0.01 0.40 -0.01 -0.04 7.03 7.37 2dj2A4 ASN 23 HD22 0.00 -0.11 -0.03 -0.04 7.74 7.56 2dj2A4 ALA 24 H -0.01 0.41 -0.71 -0.55 8.40 7.54 2dj2A4 ALA 24 HA -0.01 0.14 0.90 -0.75 4.34 4.61 2dj2A4 ALA 24 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 2dj2A4 ASP 25 H 0.00 0.21 0.00 -0.55 8.40 8.07 2dj2A4 ASP 25 HA 0.02 0.02 0.32 -0.75 4.63 4.24 2dj2A4 ASP 25 HB2 0.01 -0.00 0.12 -0.04 2.71 2.80 2dj2A4 ASP 25 HB3 0.00 0.00 0.12 -0.04 2.70 2.78 2dj2A4 ILE 26 H 0.01 0.09 -0.30 -0.55 8.25 7.50 2dj2A4 ILE 26 HA 0.05 0.22 0.94 -0.75 4.18 4.65 2dj2A4 ILE 26 HB 0.01 0.06 -0.05 -0.04 1.89 1.87 2dj2A4 ILE 26 HG12 0.02 -0.04 -0.25 -0.04 1.49 1.18 2dj2A4 ILE 26 HG13 0.04 0.02 -0.12 -0.04 1.21 1.11 2dj2A4 ILE 26 HG23 0.00 -0.02 0.01 -0.04 0.93 0.88 2dj2A4 ILE 26 HD13 -0.00 0.00 -0.06 -0.04 0.88 0.78 2dj2A4 ILE 27 H 0.08 0.62 0.31 -0.55 8.25 8.72 2dj2A4 ILE 27 HA 0.01 0.38 0.95 -0.75 4.18 4.76 2dj2A4 ILE 27 HB -0.03 0.01 -0.15 -0.04 1.89 1.68 2dj2A4 ILE 27 HG12 -0.09 -0.08 -0.18 -0.04 1.49 1.10 2dj2A4 ILE 27 HG13 -0.04 0.38 0.05 -0.04 1.21 1.56 2dj2A4 ILE 27 HG23 -0.07 -0.02 -0.06 -0.04 0.93 0.74 2dj2A4 ILE 27 HD13 -0.09 -0.03 -0.21 -0.04 0.88 0.51 2dj2A4 LEU 28 H 0.01 0.37 0.26 -0.55 8.37 8.47 2dj2A4 LEU 28 HA 0.13 0.18 1.11 -0.75 4.35 5.02 2dj2A4 LEU 28 HB2 0.06 0.07 -0.07 -0.04 1.64 1.65 2dj2A4 LEU 28 HB3 0.04 -0.03 0.09 -0.04 1.64 1.70 2dj2A4 LEU 28 HG 0.05 -0.03 -0.32 -0.04 1.64 1.29 2dj2A4 LEU 28 HD13 -0.05 0.04 -0.21 -0.04 0.93 0.67 2dj2A4 LEU 28 HD23 -0.13 -0.00 -0.11 -0.04 0.89 0.60 2dj2A4 VAL 29 H 0.08 0.66 0.35 -0.55 8.24 8.79 2dj2A4 VAL 29 HA -0.19 0.31 1.04 -0.75 4.13 4.54 2dj2A4 VAL 29 HB -0.19 0.09 0.11 -0.04 2.12 2.09 2dj2A4 VAL 29 HG13 -0.78 -0.04 -0.19 -0.04 0.97 -0.09 2dj2A4 VAL 29 HG23 -0.56 -0.00 -0.19 -0.04 0.95 0.16 2dj2A4 GLU 30 H -0.42 0.38 0.30 -0.55 8.60 8.32 2dj2A4 GLU 30 HA -0.32 0.23 1.00 -0.75 4.29 4.44 2dj2A4 GLU 30 HB2 -0.93 0.06 -0.10 -0.04 2.09 1.08 2dj2A4 GLU 30 HB3 -1.38 0.03 0.14 -0.04 1.99 0.74 2dj2A4 GLU 30 HG2 -0.35 -0.11 -0.24 -0.04 2.34 1.60 2dj2A4 GLU 30 HG3 -0.27 0.00 -0.29 -0.04 2.34 1.74 2dj2A4 PHE 31 H -0.09 0.88 0.25 -0.55 8.34 8.83 2dj2A4 PHE 31 HA -0.20 0.30 0.76 -0.75 4.62 4.72 2dj2A4 PHE 31 HB2 -0.11 0.05 0.27 -0.04 3.15 3.32 2dj2A4 PHE 31 HB3 -0.35 -0.09 0.04 -0.04 3.06 2.61 2dj2A4 PHE 31 HD2 -0.08 0.10 -0.09 -0.04 7.28 7.17 2dj2A4 PHE 31 HE2 -0.13 -0.01 -0.18 -0.04 7.38 7.02 2dj2A4 PHE 31 HZ -0.16 0.03 -0.19 -0.04 7.32 6.96 2dj2A4 TYR 32 H -0.21 0.53 0.45 -0.55 8.29 8.51 2dj2A4 TYR 32 HA -0.20 0.15 0.96 -0.75 4.56 4.71 2dj2A4 TYR 32 HB2 -0.15 -0.03 0.03 -0.04 3.06 2.87 2dj2A4 TYR 32 HB3 -0.20 0.08 -0.13 -0.04 2.98 2.69 2dj2A4 TYR 32 HD2 -0.18 0.11 -0.20 -0.04 7.15 6.84 2dj2A4 TYR 32 HE2 -0.08 0.01 -0.23 -0.04 6.85 6.50 2dj2A4 ALA 33 H -0.12 0.24 0.18 -0.55 8.40 8.15 2dj2A4 ALA 33 HA -0.47 0.19 0.97 -0.75 4.34 4.28 2dj2A4 ALA 33 HB3 -1.03 0.03 0.03 -0.04 1.41 0.39 2dj2A4 PRO 34 HA 0.07 0.14 0.35 -0.51 4.44 4.49 2dj2A4 PRO 34 HB2 0.10 0.10 0.08 -0.04 2.28 2.51 2dj2A4 PRO 34 HB3 0.09 0.05 0.09 -0.04 2.02 2.21 2dj2A4 PRO 34 HG2 0.18 0.08 -0.02 -0.04 2.03 2.23 2dj2A4 PRO 34 HG3 0.04 0.06 0.05 -0.04 2.03 2.14 2dj2A4 PRO 34 HD2 -0.14 0.07 0.22 -0.04 3.68 3.79 2dj2A4 PRO 34 HD3 -0.24 0.14 0.15 -0.04 3.65 3.66 2dj2A4 TRP 35 H -0.53 -0.19 -0.82 -0.55 7.97 5.88 2dj2A4 TRP 35 HA 0.02 0.28 0.87 -0.75 4.62 5.04 2dj2A4 TRP 35 HB2 0.01 0.04 0.04 -0.04 3.23 3.28 2dj2A4 TRP 35 HB3 0.02 0.05 -0.10 -0.04 3.23 3.17 2dj2A4 TRP 35 HD1 0.03 0.02 -0.06 -0.04 7.22 7.16 2dj2A4 TRP 35 HE1 0.09 0.02 -0.04 -0.04 10.20 10.24 2dj2A4 TRP 35 HE3 -0.01 -0.02 -0.55 -0.04 7.59 6.96 2dj2A4 TRP 35 HZ2 0.13 0.06 -0.07 -0.04 7.44 7.52 2dj2A4 TRP 35 HZ3 -0.06 0.01 -0.04 -0.04 7.13 7.00 2dj2A4 TRP 35 HH2 -0.16 0.08 -0.03 -0.04 7.19 7.04 2dj2A4 CYS 36 H -0.85 -0.07 -0.13 -0.55 8.50 6.90 2dj2A4 CYS 36 HA -0.08 0.16 0.59 -0.75 4.58 4.49 2dj2A4 CYS 36 HB2 -1.52 0.04 0.09 -0.04 2.97 1.54 2dj2A4 CYS 36 HB3 -0.45 -0.07 0.25 -0.04 2.97 2.66 2dj2A4 GLY 37 H -0.01 0.41 0.21 -0.55 8.43 8.50 2dj2A4 GLY 37 HA2 -0.00 0.08 0.28 -0.51 4.01 3.85 2dj2A4 GLY 37 HA3 -0.04 0.10 0.35 -0.51 4.01 3.90 2dj2A4 HIS 38 H -0.33 0.14 -0.10 -0.55 8.41 7.57 2dj2A4 HIS 38 HA 0.01 0.05 0.34 -0.75 4.63 4.28 2dj2A4 HIS 38 HB2 -0.00 0.02 0.01 -0.04 3.26 3.25 2dj2A4 HIS 38 HB3 0.01 0.06 0.07 -0.04 3.20 3.30 2dj2A4 HIS 38 HD2 0.02 -0.02 0.05 -0.04 6.97 6.97 2dj2A4 HIS 38 HE1 0.04 0.04 0.03 -0.04 7.75 7.81 2dj2A4 CYS 39 H 0.01 0.30 -0.48 -0.55 8.50 7.78 2dj2A4 CYS 39 HA 0.03 0.01 0.50 -0.75 4.58 4.36 2dj2A4 CYS 39 HB2 -0.05 0.32 0.24 -0.04 2.97 3.44 2dj2A4 CYS 39 HB3 0.03 -0.11 0.08 -0.04 2.97 2.93 2dj2A4 LYS 40 H -0.01 0.45 0.07 -0.55 8.42 8.38 2dj2A4 LYS 40 HA -0.04 -0.05 0.32 -0.75 4.32 3.79 2dj2A4 LYS 40 HB2 0.01 0.19 0.13 -0.04 1.87 2.15 2dj2A4 LYS 40 HB3 -0.00 -0.02 0.00 -0.04 1.79 1.72 2dj2A4 LYS 40 HG2 0.01 -0.01 -0.04 -0.04 1.46 1.38 2dj2A4 LYS 40 HG3 0.00 -0.02 0.00 -0.04 1.46 1.40 2dj2A4 LYS 40 HD2 -0.02 -0.10 -0.05 -0.04 1.69 1.48 2dj2A4 LYS 40 HD3 -0.02 0.06 -0.36 -0.04 1.68 1.32 2dj2A4 LYS 40 HE2 0.03 0.04 -0.23 -0.04 2.99 2.79 2dj2A4 LYS 40 HE3 -0.05 -0.13 -0.63 -0.04 2.99 2.14 2dj2A4 LYS 41 H 0.01 0.32 -0.81 -0.55 8.42 7.39 2dj2A4 LYS 41 HA -0.01 0.05 0.56 -0.75 4.32 4.17 2dj2A4 LYS 41 HB2 0.01 -0.06 0.08 -0.04 1.87 1.87 2dj2A4 LYS 41 HB3 0.03 0.01 0.08 -0.04 1.79 1.88 2dj2A4 LYS 41 HG2 0.02 0.17 0.20 -0.04 1.46 1.81 2dj2A4 LYS 41 HG3 0.00 -0.08 -0.29 -0.04 1.46 1.06 2dj2A4 LYS 41 HD2 0.01 -0.03 0.03 -0.04 1.69 1.65 2dj2A4 LYS 41 HD3 0.01 -0.06 0.02 -0.04 1.68 1.62 2dj2A4 LYS 41 HE2 0.02 -0.06 0.05 -0.04 2.99 2.96 2dj2A4 LYS 41 HE3 0.08 0.02 0.15 -0.04 2.99 3.20 2dj2A4 LEU 42 H -0.00 0.37 0.19 -0.55 8.37 8.38 2dj2A4 LEU 42 HA -0.01 0.04 0.53 -0.75 4.35 4.15 2dj2A4 LEU 42 HB2 0.01 0.05 0.16 -0.04 1.64 1.82 2dj2A4 LEU 42 HB3 -0.02 0.01 0.18 -0.04 1.64 1.76 2dj2A4 LEU 42 HG -0.03 -0.07 -0.20 -0.04 1.64 1.30 2dj2A4 LEU 42 HD13 0.04 0.00 -0.04 -0.04 0.93 0.89 2dj2A4 LEU 42 HD23 -0.03 -0.00 -0.07 -0.04 0.89 0.74 2dj2A4 ALA 43 H -0.08 0.69 -0.19 -0.55 8.40 8.28 2dj2A4 ALA 43 HA -0.23 -0.05 0.27 -0.75 4.34 3.57 2dj2A4 ALA 43 HB3 -0.19 0.03 -0.00 -0.04 1.41 1.21 2dj2A4 PRO 44 HA -0.05 0.03 0.44 -0.51 4.44 4.35 2dj2A4 PRO 44 HB2 -0.04 0.00 -0.02 -0.04 2.28 2.18 2dj2A4 PRO 44 HB3 -0.04 0.02 0.09 -0.04 2.02 2.05 2dj2A4 PRO 44 HG2 -0.04 0.18 0.12 -0.04 2.03 2.25 2dj2A4 PRO 44 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 2dj2A4 PRO 44 HD2 -0.05 0.06 -0.66 -0.04 3.68 2.99 2dj2A4 PRO 44 HD3 -0.06 0.17 0.11 -0.04 3.65 3.82 2dj2A4 GLU 45 H -0.04 0.37 -0.27 -0.55 8.60 8.12 2dj2A4 GLU 45 HA -0.09 -0.03 0.47 -0.75 4.29 3.88 2dj2A4 GLU 45 HB2 -0.02 0.11 0.18 -0.04 2.09 2.33 2dj2A4 GLU 45 HB3 -0.05 -0.19 0.07 -0.04 1.99 1.77 2dj2A4 GLU 45 HG2 -0.05 0.21 0.17 -0.04 2.34 2.63 2dj2A4 GLU 45 HG3 -0.03 0.04 0.06 -0.04 2.34 2.37 2dj2A4 TYR 46 H 0.05 0.64 -0.33 -0.55 8.29 8.09 2dj2A4 TYR 46 HA -0.09 0.11 0.57 -0.75 4.56 4.40 2dj2A4 TYR 46 HB2 -0.10 0.01 -0.05 -0.04 3.06 2.88 2dj2A4 TYR 46 HB3 -0.13 0.07 0.07 -0.04 2.98 2.95 2dj2A4 TYR 46 HD2 -0.12 0.00 -0.18 -0.04 7.15 6.81 2dj2A4 TYR 46 HE2 -0.15 -0.04 -0.29 -0.04 6.85 6.34 2dj2A4 GLU 47 H 0.03 0.59 0.10 -0.55 8.60 8.77 2dj2A4 GLU 47 HA -0.08 -0.01 0.35 -0.75 4.29 3.79 2dj2A4 GLU 47 HB2 -0.05 0.06 0.11 -0.04 2.09 2.17 2dj2A4 GLU 47 HB3 -0.05 -0.06 0.07 -0.04 1.99 1.91 2dj2A4 GLU 47 HG2 -0.01 0.17 0.17 -0.04 2.34 2.63 2dj2A4 GLU 47 HG3 -0.07 -0.02 -0.03 -0.04 2.34 2.18 2dj2A4 LYS 48 H -0.08 0.42 -0.40 -0.55 8.42 7.80 2dj2A4 LYS 48 HA -0.06 0.05 0.47 -0.75 4.32 4.02 2dj2A4 LYS 48 HB2 -0.10 0.05 0.10 -0.04 1.87 1.88 2dj2A4 LYS 48 HB3 -0.07 -0.05 -0.02 -0.04 1.79 1.61 2dj2A4 LYS 48 HG2 -0.04 -0.04 0.03 -0.04 1.46 1.36 2dj2A4 LYS 48 HG3 -0.06 0.01 0.09 -0.04 1.46 1.46 2dj2A4 LYS 48 HD2 -0.08 0.05 -0.15 -0.04 1.69 1.47 2dj2A4 LYS 48 HD3 -0.07 -0.07 -0.02 -0.04 1.68 1.48 2dj2A4 LYS 48 HE2 -0.04 -0.02 0.01 -0.04 2.99 2.90 2dj2A4 LYS 48 HE3 -0.04 -0.04 -0.06 -0.04 2.99 2.81 2dj2A4 ALA 49 H -0.14 0.27 -0.30 -0.55 8.40 7.68 2dj2A4 ALA 49 HA -0.08 -0.00 0.35 -0.75 4.34 3.85 2dj2A4 ALA 49 HB3 -0.18 0.07 0.15 -0.04 1.41 1.41 2dj2A4 ALA 50 H -0.24 0.35 -0.47 -0.55 8.40 7.49 2dj2A4 ALA 50 HA -0.16 0.12 0.38 -0.75 4.34 3.93 2dj2A4 ALA 50 HB3 -0.18 -0.01 -0.03 -0.04 1.41 1.15 2dj2A4 LYS 51 H -0.09 0.30 -0.20 -0.55 8.42 7.88 2dj2A4 LYS 51 HA -0.04 0.02 0.34 -0.75 4.32 3.89 2dj2A4 LYS 51 HB2 -0.04 0.24 0.20 -0.04 1.87 2.23 2dj2A4 LYS 51 HB3 -0.02 -0.02 0.00 -0.04 1.79 1.70 2dj2A4 LYS 51 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.41 2dj2A4 LYS 51 HG3 -0.05 0.09 0.13 -0.04 1.46 1.60 2dj2A4 LYS 51 HD2 -0.03 -0.02 0.03 -0.04 1.69 1.63 2dj2A4 LYS 51 HD3 -0.02 0.01 0.01 -0.04 1.68 1.64 2dj2A4 LYS 51 HE2 -0.02 0.00 0.00 -0.04 2.99 2.93 2dj2A4 LYS 51 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2dj2A4 GLU 52 H -0.04 0.31 -0.36 -0.55 8.60 7.96 2dj2A4 GLU 52 HA -0.01 0.05 0.46 -0.75 4.29 4.04 2dj2A4 GLU 52 HB2 -0.01 0.13 0.19 -0.04 2.09 2.36 2dj2A4 GLU 52 HB3 0.01 -0.01 0.01 -0.04 1.99 1.95 2dj2A4 GLU 52 HG2 0.01 0.01 -0.01 -0.04 2.34 2.31 2dj2A4 GLU 52 HG3 0.06 -0.05 -0.02 -0.04 2.34 2.28 2dj2A4 LEU 53 H -0.04 0.46 0.09 -0.55 8.37 8.34 2dj2A4 LEU 53 HA -0.02 -0.02 0.36 -0.75 4.35 3.92 2dj2A4 LEU 53 HB2 -0.06 0.08 0.15 -0.04 1.64 1.77 2dj2A4 LEU 53 HB3 -0.03 -0.08 0.11 -0.04 1.64 1.60 2dj2A4 LEU 53 HG -0.03 -0.02 0.12 -0.04 1.64 1.68 2dj2A4 LEU 53 HD13 -0.04 0.06 -0.03 -0.04 0.93 0.88 2dj2A4 LEU 53 HD23 0.00 0.01 0.03 -0.04 0.89 0.89 2dj2A4 SER 54 H -0.04 0.49 -0.62 -0.55 8.46 7.74 2dj2A4 SER 54 HA -0.03 -0.02 0.26 -0.75 4.49 3.95 2dj2A4 SER 54 HB2 -0.03 0.20 0.08 -0.04 3.95 4.15 2dj2A4 SER 54 HB3 -0.03 -0.07 -0.01 -0.04 3.93 3.79 2dj2A4 LYS 55 H -0.02 0.52 -0.18 -0.55 8.42 8.19 2dj2A4 LYS 55 HA -0.01 0.06 0.69 -0.75 4.32 4.30 2dj2A4 LYS 55 HB2 -0.01 -0.10 0.10 -0.04 1.87 1.82 2dj2A4 LYS 55 HB3 -0.01 -0.03 0.13 -0.04 1.79 1.84 2dj2A4 LYS 55 HG2 -0.01 0.03 0.22 -0.04 1.46 1.66 2dj2A4 LYS 55 HG3 -0.01 0.06 -0.20 -0.04 1.46 1.27 2dj2A4 LYS 55 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.52 2dj2A4 LYS 55 HD3 -0.00 -0.05 -0.01 -0.04 1.68 1.58 2dj2A4 LYS 55 HE2 0.00 -0.01 -0.04 -0.04 2.99 2.90 2dj2A4 LYS 55 HE3 -0.00 -0.06 -0.03 -0.04 2.99 2.86 2dj2A4 ARG 56 H -0.01 0.20 -0.21 -0.55 8.46 7.89 2dj2A4 ARG 56 HA -0.01 -0.03 0.29 -0.75 4.34 3.84 2dj2A4 ARG 56 HB2 -0.01 0.06 0.12 -0.04 1.90 2.03 2dj2A4 ARG 56 HB3 -0.01 0.01 -0.03 -0.04 1.80 1.73 2dj2A4 ARG 56 HG2 -0.00 -0.01 -0.05 -0.04 1.67 1.57 2dj2A4 ARG 56 HG3 -0.00 -0.02 -0.02 -0.04 1.67 1.59 2dj2A4 ARG 56 HD2 -0.01 0.24 -0.26 -0.04 3.22 3.15 2dj2A4 ARG 56 HD3 -0.00 -0.09 -0.34 -0.04 3.22 2.74 2dj2A4 SER 57 H -0.01 0.13 -0.03 -0.55 8.46 8.00 2dj2A4 SER 57 HA -0.01 0.01 0.45 -0.75 4.49 4.19 2dj2A4 SER 57 HB2 -0.01 0.14 -0.28 -0.04 3.95 3.77 2dj2A4 SER 57 HB3 -0.01 -0.07 0.04 -0.04 3.93 3.85 2dj2A4 PRO 58 HA -0.01 0.10 0.34 -0.51 4.44 4.36 2dj2A4 PRO 58 HB2 -0.01 0.10 -0.12 -0.04 2.28 2.22 2dj2A4 PRO 58 HB3 -0.01 -0.02 0.07 -0.04 2.02 2.02 2dj2A4 PRO 58 HG2 -0.01 0.01 -0.00 -0.04 2.03 1.99 2dj2A4 PRO 58 HG3 -0.01 0.04 0.02 -0.04 2.03 2.04 2dj2A4 PRO 58 HD2 -0.02 0.09 0.24 -0.04 3.68 3.96 2dj2A4 PRO 58 HD3 -0.01 0.06 0.16 -0.04 3.65 3.82 2dj2A4 PRO 59 HA -0.02 0.28 0.29 -0.51 4.44 4.49 2dj2A4 PRO 59 HB2 -0.02 -0.10 -0.02 -0.04 2.28 2.11 2dj2A4 PRO 59 HB3 -0.02 0.35 0.05 -0.04 2.02 2.37 2dj2A4 PRO 59 HG2 -0.01 -0.06 0.15 -0.04 2.03 2.07 2dj2A4 PRO 59 HG3 -0.01 0.03 0.12 -0.04 2.03 2.12 2dj2A4 PRO 59 HD2 -0.01 -0.00 0.19 -0.04 3.68 3.82 2dj2A4 PRO 59 HD3 -0.01 0.18 0.22 -0.04 3.65 4.00 2dj2A4 ILE 60 H -0.02 0.17 0.05 -0.55 8.25 7.90 2dj2A4 ILE 60 HA -0.01 0.27 0.83 -0.75 4.18 4.51 2dj2A4 ILE 60 HB -0.01 -0.12 0.11 -0.04 1.89 1.82 2dj2A4 ILE 60 HG12 -0.00 0.03 -0.10 -0.04 1.49 1.38 2dj2A4 ILE 60 HG13 -0.01 0.16 -0.21 -0.04 1.21 1.11 2dj2A4 ILE 60 HG23 0.00 0.02 -0.16 -0.04 0.93 0.75 2dj2A4 ILE 60 HD13 -0.00 -0.04 -0.15 -0.04 0.88 0.65 2dj2A4 PRO 61 HA -0.05 0.01 0.42 -0.51 4.44 4.31 2dj2A4 PRO 61 HB2 -0.04 0.01 -0.02 -0.04 2.28 2.19 2dj2A4 PRO 61 HB3 -0.03 0.04 0.07 -0.04 2.02 2.06 2dj2A4 PRO 61 HG2 -0.03 -0.03 0.10 -0.04 2.03 2.03 2dj2A4 PRO 61 HG3 -0.03 0.02 0.07 -0.04 2.03 2.05 2dj2A4 PRO 61 HD2 -0.02 0.23 0.35 -0.04 3.68 4.20 2dj2A4 PRO 61 HD3 -0.02 0.34 0.04 -0.04 3.65 3.97 2dj2A4 LEU 62 H -0.09 0.15 0.20 -0.55 8.37 8.09 2dj2A4 LEU 62 HA -0.04 0.16 0.99 -0.75 4.35 4.70 2dj2A4 LEU 62 HB2 -0.28 -0.04 0.06 -0.04 1.64 1.33 2dj2A4 LEU 62 HB3 -0.33 -0.07 -0.00 -0.04 1.64 1.20 2dj2A4 LEU 62 HG -0.18 -0.00 -0.01 -0.04 1.64 1.40 2dj2A4 LEU 62 HD13 -0.14 -0.02 -0.29 -0.04 0.93 0.44 2dj2A4 LEU 62 HD23 -1.17 -0.04 -0.12 -0.04 0.89 -0.48 2dj2A4 ALA 63 H 0.18 0.52 0.35 -0.55 8.40 8.90 2dj2A4 ALA 63 HA 0.03 -0.07 0.97 -0.75 4.34 4.52 2dj2A4 ALA 63 HB3 -0.10 0.02 -0.04 -0.04 1.41 1.25 2dj2A4 LYS 64 H 0.03 0.59 0.21 -0.55 8.42 8.69 2dj2A4 LYS 64 HA -0.15 0.15 1.07 -0.75 4.32 4.64 2dj2A4 LYS 64 HB2 0.16 -0.01 -0.03 -0.04 1.87 1.95 2dj2A4 LYS 64 HB3 0.01 0.01 -0.05 -0.04 1.79 1.72 2dj2A4 LYS 64 HG2 0.04 0.00 -0.18 -0.04 1.46 1.28 2dj2A4 LYS 64 HG3 0.07 -0.05 0.05 -0.04 1.46 1.48 2dj2A4 LYS 64 HD2 0.19 -0.04 -0.12 -0.04 1.69 1.68 2dj2A4 LYS 64 HD3 -0.07 0.01 -0.09 -0.04 1.68 1.50 2dj2A4 LYS 64 HE2 0.04 -0.03 -0.12 -0.04 2.99 2.84 2dj2A4 LYS 64 HE3 0.02 0.01 -0.08 -0.04 2.99 2.90 2dj2A4 VAL 65 H -0.17 0.49 0.22 -0.55 8.24 8.22 2dj2A4 VAL 65 HA -0.04 0.22 1.02 -0.75 4.13 4.57 2dj2A4 VAL 65 HB -0.53 -0.03 -0.07 -0.04 2.12 1.46 2dj2A4 VAL 65 HG13 0.10 0.03 -0.19 -0.04 0.97 0.87 2dj2A4 VAL 65 HG23 -0.02 0.03 -0.26 -0.04 0.95 0.67 2dj2A4 ASP 66 H -0.11 0.23 0.14 -0.55 8.40 8.10 2dj2A4 ASP 66 HA -0.67 0.33 0.78 -0.75 4.63 4.31 2dj2A4 ASP 66 HB2 -0.13 -0.06 0.27 -0.04 2.71 2.75 2dj2A4 ASP 66 HB3 -0.27 -0.05 0.17 -0.04 2.70 2.51 2dj2A4 ALA 67 H -0.38 0.53 0.28 -0.55 8.40 8.28 2dj2A4 ALA 67 HA -0.06 0.08 0.20 -0.75 4.34 3.80 2dj2A4 ALA 67 HB3 -0.65 0.04 -0.08 -0.04 1.41 0.68 2dj2A4 THR 68 H -0.16 -0.03 -0.68 -0.55 8.28 6.86 2dj2A4 THR 68 HA 0.17 0.23 0.63 -0.75 4.39 4.67 2dj2A4 THR 68 HB 0.23 0.08 0.02 -0.04 4.32 4.62 2dj2A4 THR 68 HG23 0.27 0.02 0.02 -0.04 1.22 1.48 2dj2A4 GLU 69 H -0.04 0.06 0.00 -0.55 8.60 8.07 2dj2A4 GLU 69 HA 0.01 0.24 0.79 -0.75 4.29 4.58 2dj2A4 GLU 69 HB2 -0.00 0.01 0.07 -0.04 2.09 2.12 2dj2A4 GLU 69 HB3 -0.02 -0.01 0.10 -0.04 1.99 2.01 2dj2A4 GLU 69 HG2 0.00 0.03 0.04 -0.04 2.34 2.37 2dj2A4 GLU 69 HG3 0.00 -0.04 0.02 -0.04 2.34 2.28 2dj2A4 GLN 70 H -0.03 0.56 0.01 -0.55 8.47 8.47 2dj2A4 GLN 70 HA -0.01 0.16 0.86 -0.75 4.36 4.62 2dj2A4 GLN 70 HB2 0.03 0.14 -0.02 -0.04 2.15 2.26 2dj2A4 GLN 70 HB3 0.00 -0.11 0.15 -0.04 2.02 2.03 2dj2A4 GLN 70 HG2 -0.02 0.01 0.05 -0.04 2.40 2.40 2dj2A4 GLN 70 HG3 0.02 0.12 0.12 -0.04 2.39 2.61 2dj2A4 GLN 70 HE21 0.01 0.08 -0.01 -0.04 6.97 7.01 2dj2A4 GLN 70 HE22 0.01 0.04 0.02 -0.04 7.69 7.72 2dj2A4 THR 71 H -0.00 0.28 -0.65 -0.55 8.28 7.35 2dj2A4 THR 71 HA -0.02 0.17 0.31 -0.75 4.39 4.10 2dj2A4 THR 71 HB 0.00 0.03 0.00 -0.04 4.32 4.31 2dj2A4 THR 71 HG23 0.04 0.04 -0.03 -0.04 1.22 1.22 2dj2A4 ASP 72 H -0.03 0.10 -0.33 -0.55 8.40 7.59 2dj2A4 ASP 72 HA -0.06 0.10 0.30 -0.75 4.63 4.21 2dj2A4 ASP 72 HB2 -0.03 0.03 0.07 -0.04 2.71 2.73 2dj2A4 ASP 72 HB3 -0.05 -0.10 0.03 -0.04 2.70 2.53 2dj2A4 LEU 73 H -0.08 0.11 -0.26 -0.55 8.37 7.59 2dj2A4 LEU 73 HA -0.25 0.10 0.39 -0.75 4.35 3.84 2dj2A4 LEU 73 HB2 -0.02 0.08 0.02 -0.04 1.64 1.68 2dj2A4 LEU 73 HB3 -0.19 0.04 -0.08 -0.04 1.64 1.37 2dj2A4 LEU 73 HG -0.14 -0.10 0.02 -0.04 1.64 1.38 2dj2A4 LEU 73 HD13 -0.22 -0.03 -0.23 -0.04 0.93 0.41 2dj2A4 LEU 73 HD23 -0.44 0.03 -0.08 -0.04 0.89 0.35 2dj2A4 ALA 74 H -0.11 0.39 -0.15 -0.55 8.40 7.98 2dj2A4 ALA 74 HA -0.58 -0.01 0.31 -0.75 4.34 3.31 2dj2A4 ALA 74 HB3 -0.15 0.06 0.11 -0.04 1.41 1.39 2dj2A4 LYS 75 H -0.10 0.65 -0.04 -0.55 8.42 8.37 2dj2A4 LYS 75 HA -0.07 0.00 0.28 -0.75 4.32 3.78 2dj2A4 LYS 75 HB2 -0.09 0.12 0.06 -0.04 1.87 1.91 2dj2A4 LYS 75 HB3 -0.07 -0.01 -0.02 -0.04 1.79 1.65 2dj2A4 LYS 75 HG2 -0.03 -0.01 0.00 -0.04 1.46 1.37 2dj2A4 LYS 75 HG3 -0.04 0.07 -0.04 -0.04 1.46 1.41 2dj2A4 LYS 75 HD2 -0.04 0.00 -0.04 -0.04 1.69 1.57 2dj2A4 LYS 75 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.58 2dj2A4 LYS 75 HE2 -0.01 0.00 -0.04 -0.04 2.99 2.91 2dj2A4 LYS 75 HE3 -0.02 -0.05 -0.08 -0.04 2.99 2.80 2dj2A4 ARG 76 H -0.23 0.30 -0.49 -0.55 8.46 7.49 2dj2A4 ARG 76 HA -0.23 0.01 0.39 -0.75 4.34 3.75 2dj2A4 ARG 76 HB2 -0.33 -0.01 0.12 -0.04 1.90 1.64 2dj2A4 ARG 76 HB3 -0.82 0.21 0.14 -0.04 1.80 1.28 2dj2A4 ARG 76 HG2 -0.63 0.03 -0.09 -0.04 1.67 0.93 2dj2A4 ARG 76 HG3 -0.28 -0.03 0.05 -0.04 1.67 1.36 2dj2A4 ARG 76 HD2 -0.30 -0.06 -0.03 -0.04 3.22 2.79 2dj2A4 ARG 76 HD3 -1.00 -0.01 -0.08 -0.04 3.22 2.09 2dj2A4 PHE 77 H -0.23 0.50 -0.29 -0.55 8.34 7.76 2dj2A4 PHE 77 HA -0.00 0.17 0.78 -0.75 4.62 4.82 2dj2A4 PHE 77 HB2 -0.22 -0.04 0.07 -0.04 3.15 2.92 2dj2A4 PHE 77 HB3 0.09 -0.04 0.09 -0.04 3.06 3.16 2dj2A4 PHE 77 HD2 0.00 0.01 -0.16 -0.04 7.28 7.09 2dj2A4 PHE 77 HE2 0.04 -0.06 -0.13 -0.04 7.38 7.18 2dj2A4 PHE 77 HZ 0.67 -0.05 -0.14 -0.04 7.32 7.77 2dj2A4 ASP 78 H -0.05 0.50 -0.49 -0.55 8.40 7.82 2dj2A4 ASP 78 HA -0.01 0.03 0.24 -0.75 4.63 4.13 2dj2A4 ASP 78 HB2 0.02 -0.08 0.19 -0.04 2.71 2.79 2dj2A4 ASP 78 HB3 0.00 0.01 0.02 -0.04 2.70 2.69 2dj2A4 VAL 79 H -0.06 0.50 -0.66 -0.55 8.24 7.47 2dj2A4 VAL 79 HA 0.04 0.07 0.47 -0.75 4.13 3.96 2dj2A4 VAL 79 HB -0.33 -0.15 0.09 -0.04 2.12 1.69 2dj2A4 VAL 79 HG13 0.00 -0.04 -0.17 -0.04 0.97 0.72 2dj2A4 VAL 79 HG23 -0.50 0.08 -0.07 -0.04 0.95 0.42 2dj2A4 SER 80 H 0.06 0.28 0.24 -0.55 8.46 8.50 2dj2A4 SER 80 HA 0.05 0.16 0.79 -0.75 4.49 4.74 2dj2A4 SER 80 HB2 0.01 0.05 -0.21 -0.04 3.95 3.76 2dj2A4 SER 80 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 2dj2A4 GLY 81 H 0.07 0.06 0.00 -0.55 8.43 8.01 2dj2A4 GLY 81 HA2 -0.20 0.12 0.82 -0.51 4.01 4.24 2dj2A4 GLY 81 HA3 -0.02 0.06 0.31 -0.51 4.01 3.86 2dj2A4 TYR 82 H -0.58 0.09 -0.02 -0.55 8.29 7.23 2dj2A4 TYR 82 HA 0.03 0.11 0.31 -0.75 4.56 4.25 2dj2A4 TYR 82 HB2 -0.14 -0.09 -0.01 -0.04 3.06 2.79 2dj2A4 TYR 82 HB3 -0.03 0.19 0.19 -0.04 2.98 3.28 2dj2A4 TYR 82 HD2 -0.25 -0.04 -0.29 -0.04 7.15 6.53 2dj2A4 TYR 82 HE2 0.05 0.06 -0.32 -0.04 6.85 6.60 2dj2A4 PRO 83 HA 0.15 0.12 0.44 -0.51 4.44 4.63 2dj2A4 PRO 83 HB2 0.04 0.05 -0.07 -0.04 2.28 2.26 2dj2A4 PRO 83 HB3 0.04 -0.06 0.08 -0.04 2.02 2.04 2dj2A4 PRO 83 HG2 0.06 0.08 0.08 -0.04 2.03 2.21 2dj2A4 PRO 83 HG3 0.05 0.03 0.06 -0.04 2.03 2.12 2dj2A4 PRO 83 HD2 0.08 0.16 0.28 -0.04 3.68 4.16 2dj2A4 PRO 83 HD3 0.10 -0.04 0.09 -0.04 3.65 3.76 2dj2A4 THR 84 H 0.12 0.33 0.16 -0.55 8.28 8.34 2dj2A4 THR 84 HA 0.15 0.23 0.94 -0.75 4.39 4.96 2dj2A4 THR 84 HB 0.28 -0.13 0.14 -0.04 4.32 4.56 2dj2A4 THR 84 HG23 0.21 0.02 -0.10 -0.04 1.22 1.30 2dj2A4 LEU 85 H 0.13 0.23 0.16 -0.55 8.37 8.33 2dj2A4 LEU 85 HA -0.06 0.28 1.15 -0.75 4.35 4.97 2dj2A4 LEU 85 HB2 -0.06 0.04 0.05 -0.04 1.64 1.63 2dj2A4 LEU 85 HB3 -0.38 0.04 0.04 -0.04 1.64 1.30 2dj2A4 LEU 85 HG -0.21 -0.10 -0.11 -0.04 1.64 1.18 2dj2A4 LEU 85 HD13 0.05 -0.01 -0.13 -0.04 0.93 0.80 2dj2A4 LEU 85 HD23 -0.21 0.01 -0.11 -0.04 0.89 0.53 2dj2A4 LYS 86 H 0.02 0.63 0.38 -0.55 8.42 8.90 2dj2A4 LYS 86 HA 0.17 0.05 0.79 -0.75 4.32 4.58 2dj2A4 LYS 86 HB2 0.24 -0.06 -0.04 -0.04 1.87 1.97 2dj2A4 LYS 86 HB3 -0.12 0.00 -0.07 -0.04 1.79 1.56 2dj2A4 LYS 86 HG2 0.13 0.05 0.15 -0.04 1.46 1.75 2dj2A4 LYS 86 HG3 0.21 -0.04 -0.41 -0.04 1.46 1.17 2dj2A4 LYS 86 HD2 0.01 -0.04 -0.10 -0.04 1.69 1.52 2dj2A4 LYS 86 HD3 0.03 -0.04 -0.16 -0.04 1.68 1.46 2dj2A4 LYS 86 HE2 0.18 0.00 -0.05 -0.04 2.99 3.08 2dj2A4 LYS 86 HE3 0.19 0.04 -0.03 -0.04 2.99 3.15 2dj2A4 ILE 87 H 0.19 0.58 0.30 -0.55 8.25 8.77 2dj2A4 ILE 87 HA 0.23 0.08 0.82 -0.75 4.18 4.56 2dj2A4 ILE 87 HB 0.26 0.02 0.14 -0.04 1.89 2.26 2dj2A4 ILE 87 HG12 0.25 0.01 -0.04 -0.04 1.49 1.66 2dj2A4 ILE 87 HG13 0.39 -0.11 0.00 -0.04 1.21 1.46 2dj2A4 ILE 87 HG23 0.12 0.05 -0.11 -0.04 0.93 0.94 2dj2A4 ILE 87 HD13 0.39 0.02 -0.07 -0.04 0.88 1.18 2dj2A4 PHE 88 H 0.34 0.75 0.45 -0.55 8.34 9.32 2dj2A4 PHE 88 HA 0.19 0.33 0.76 -0.75 4.62 5.14 2dj2A4 PHE 88 HB2 -0.03 0.07 0.04 -0.04 3.15 3.19 2dj2A4 PHE 88 HB3 0.03 -0.14 -0.17 -0.04 3.06 2.74 2dj2A4 PHE 88 HD2 0.05 0.04 -0.23 -0.04 7.28 7.11 2dj2A4 PHE 88 HE2 0.21 0.01 -0.13 -0.04 7.38 7.43 2dj2A4 PHE 88 HZ -1.77 0.00 -0.14 -0.04 7.32 5.37 2dj2A4 ARG 89 H 0.30 0.36 0.15 -0.55 8.46 8.72 2dj2A4 ARG 89 HA 0.14 0.39 1.11 -0.75 4.34 5.22 2dj2A4 ARG 89 HB2 0.33 -0.04 0.20 -0.04 1.90 2.35 2dj2A4 ARG 89 HB3 0.10 0.09 0.11 -0.04 1.80 2.06 2dj2A4 ARG 89 HG2 0.07 0.05 -0.24 -0.04 1.67 1.51 2dj2A4 ARG 89 HG3 0.17 0.04 -0.15 -0.04 1.67 1.69 2dj2A4 ARG 89 HD2 -0.07 0.06 -0.01 -0.04 3.22 3.17 2dj2A4 ARG 89 HD3 -0.29 -0.02 -0.08 -0.04 3.22 2.79 2dj2A4 LYS 90 H 0.10 0.52 0.01 -0.55 8.42 8.49 2dj2A4 LYS 90 HA 0.06 0.15 0.23 -0.75 4.32 4.00 2dj2A4 LYS 90 HB2 0.08 0.09 -0.28 -0.04 1.87 1.72 2dj2A4 LYS 90 HB3 0.06 -0.03 0.21 -0.04 1.79 1.99 2dj2A4 LYS 90 HG2 0.05 0.09 -0.05 -0.04 1.46 1.50 2dj2A4 LYS 90 HG3 0.04 -0.06 -0.03 -0.04 1.46 1.37 2dj2A4 LYS 90 HD2 0.03 0.02 0.04 -0.04 1.69 1.75 2dj2A4 LYS 90 HD3 0.03 0.05 -0.26 -0.04 1.68 1.46 2dj2A4 LYS 90 HE2 0.02 -0.13 -0.19 -0.04 2.99 2.64 2dj2A4 LYS 90 HE3 0.02 -0.03 -0.03 -0.04 2.99 2.90 2dj2A4 GLY 91 H 0.17 -0.04 -0.63 -0.55 8.43 7.39 2dj2A4 GLY 91 HA2 0.23 -0.10 0.09 -0.51 4.01 3.72 2dj2A4 GLY 91 HA3 0.13 0.21 0.76 -0.51 4.01 4.60 2dj2A4 ARG 92 H 0.21 -0.17 -0.23 -0.55 8.46 7.72 2dj2A4 ARG 92 HA -0.06 0.22 0.89 -0.75 4.34 4.64 2dj2A4 ARG 92 HB2 0.26 0.17 0.17 -0.04 1.90 2.46 2dj2A4 ARG 92 HB3 -0.05 0.01 0.04 -0.04 1.80 1.76 2dj2A4 ARG 92 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 2dj2A4 ARG 92 HG3 0.07 0.09 -0.38 -0.04 1.67 1.40 2dj2A4 ARG 92 HD2 0.15 0.13 -0.04 -0.04 3.22 3.41 2dj2A4 ARG 92 HD3 0.22 -0.06 -0.01 -0.04 3.22 3.33 2dj2A4 PRO 93 HA -1.13 0.20 0.49 -0.51 4.44 3.49 2dj2A4 PRO 93 HB2 -0.32 0.01 -0.10 -0.04 2.28 1.82 2dj2A4 PRO 93 HB3 -1.00 -0.04 -0.03 -0.04 2.02 0.91 2dj2A4 PRO 93 HG2 -0.15 0.04 0.06 -0.04 2.03 1.93 2dj2A4 PRO 93 HG3 0.22 0.03 -0.01 -0.04 2.03 2.23 2dj2A4 PRO 93 HD2 -0.14 0.16 0.19 -0.04 3.68 3.85 2dj2A4 PRO 93 HD3 0.09 0.09 -0.11 -0.04 3.65 3.68 2dj2A4 PHE 94 H -0.20 0.39 0.27 -0.55 8.34 8.25 2dj2A4 PHE 94 HA -0.03 0.10 0.82 -0.75 4.62 4.75 2dj2A4 PHE 94 HB2 0.01 -0.06 0.08 -0.04 3.15 3.14 2dj2A4 PHE 94 HB3 0.03 0.00 -0.03 -0.04 3.06 3.02 2dj2A4 PHE 94 HD2 -0.02 0.01 -0.09 -0.04 7.28 7.14 2dj2A4 PHE 94 HE2 0.01 -0.05 0.00 -0.04 7.38 7.30 2dj2A4 PHE 94 HZ 0.01 -0.03 -0.04 -0.04 7.32 7.22 2dj2A4 ASP 95 H 0.09 0.17 0.09 -0.55 8.40 8.20 2dj2A4 ASP 95 HA 0.10 0.02 0.43 -0.75 4.63 4.43 2dj2A4 ASP 95 HB2 0.08 -0.01 0.15 -0.04 2.71 2.89 2dj2A4 ASP 95 HB3 0.07 0.05 0.01 -0.04 2.70 2.78 2dj2A4 TYR 96 H 0.21 0.18 0.38 -0.55 8.29 8.51 2dj2A4 TYR 96 HA 0.06 0.06 0.51 -0.75 4.56 4.44 2dj2A4 TYR 96 HB2 0.07 -0.11 -0.05 -0.04 3.06 2.93 2dj2A4 TYR 96 HB3 0.03 0.20 -0.10 -0.04 2.98 3.07 2dj2A4 TYR 96 HD2 0.01 0.01 -0.11 -0.04 7.15 7.02 2dj2A4 TYR 96 HE2 -0.06 0.01 -0.18 -0.04 6.85 6.58 2dj2A4 ASN 97 H -0.38 0.23 0.17 -0.55 8.53 8.00 2dj2A4 ASN 97 HA -0.34 0.13 0.93 -0.75 4.76 4.73 2dj2A4 ASN 97 HB2 -0.11 -0.03 -0.01 -0.04 2.88 2.69 2dj2A4 ASN 97 HB3 -0.08 0.03 -0.08 -0.04 2.79 2.62 2dj2A4 ASN 97 HD21 0.02 0.01 -0.10 -0.04 7.03 6.92 2dj2A4 ASN 97 HD22 0.08 -0.03 0.06 -0.04 7.74 7.81 2dj2A4 GLY 98 H -0.45 0.27 0.10 -0.55 8.43 7.80 2dj2A4 GLY 98 HA2 -0.22 0.04 0.28 -0.51 4.01 3.60 2dj2A4 GLY 98 HA3 -0.72 0.12 0.43 -0.51 4.01 3.33 2dj2A4 PRO 99 HA -0.00 0.07 0.47 -0.51 4.44 4.47 2dj2A4 PRO 99 HB2 0.06 -0.19 0.03 -0.04 2.28 2.14 2dj2A4 PRO 99 HB3 0.04 0.10 0.10 -0.04 2.02 2.22 2dj2A4 PRO 99 HG2 0.10 -0.05 -0.31 -0.04 2.03 1.73 2dj2A4 PRO 99 HG3 0.09 0.11 0.03 -0.04 2.03 2.21 2dj2A4 PRO 99 HD2 -0.08 0.18 0.11 -0.04 3.68 3.85 2dj2A4 PRO 99 HD3 0.02 0.18 0.14 -0.04 3.65 3.94 2dj2A4 ARG 100 H 0.03 0.17 0.14 -0.55 8.46 8.25 2dj2A4 ARG 100 HA 0.11 0.22 0.66 -0.75 4.34 4.59 2dj2A4 ARG 100 HB2 0.03 -0.01 0.14 -0.04 1.90 2.02 2dj2A4 ARG 100 HB3 0.04 -0.02 0.21 -0.04 1.80 1.99 2dj2A4 ARG 100 HG2 0.12 0.01 -0.04 -0.04 1.67 1.73 2dj2A4 ARG 100 HG3 0.06 0.09 -0.03 -0.04 1.67 1.76 2dj2A4 ARG 100 HD2 0.04 -0.05 0.04 -0.04 3.22 3.20 2dj2A4 ARG 100 HD3 0.07 0.05 0.00 -0.04 3.22 3.30 2dj2A4 GLU 101 H 0.05 0.07 -0.60 -0.55 8.60 7.57 2dj2A4 GLU 101 HA -0.03 0.28 0.92 -0.75 4.29 4.69 2dj2A4 GLU 101 HB2 0.03 -0.11 0.02 -0.04 2.09 1.99 2dj2A4 GLU 101 HB3 -0.06 -0.03 0.08 -0.04 1.99 1.95 2dj2A4 GLU 101 HG2 0.02 -0.08 -0.26 -0.04 2.34 1.98 2dj2A4 GLU 101 HG3 0.03 0.05 -0.02 -0.04 2.34 2.35 2dj2A4 LYS 102 H -0.19 0.15 0.16 -0.55 8.42 7.99 2dj2A4 LYS 102 HA -0.12 0.38 0.48 -0.75 4.32 4.30 2dj2A4 LYS 102 HB2 -0.23 0.05 0.24 -0.04 1.87 1.88 2dj2A4 LYS 102 HB3 -0.66 -0.12 0.20 -0.04 1.79 1.16 2dj2A4 LYS 102 HG2 -0.16 0.04 -0.39 -0.04 1.46 0.90 2dj2A4 LYS 102 HG3 -0.15 -0.08 -0.17 -0.04 1.46 1.02 2dj2A4 LYS 102 HD2 -0.16 0.02 -0.04 -0.04 1.69 1.46 2dj2A4 LYS 102 HD3 -0.66 -0.06 -0.02 -0.04 1.68 0.90 2dj2A4 LYS 102 HE2 0.19 -0.01 -0.12 -0.04 2.99 3.00 2dj2A4 LYS 102 HE3 0.00 0.07 -0.19 -0.04 2.99 2.83 2dj2A4 TYR 103 H -0.66 0.07 -0.05 -0.55 8.29 7.10 2dj2A4 TYR 103 HA 0.01 0.13 0.38 -0.75 4.56 4.33 2dj2A4 TYR 103 HB2 0.01 -0.07 0.06 -0.04 3.06 3.02 2dj2A4 TYR 103 HB3 0.01 0.09 0.03 -0.04 2.98 3.07 2dj2A4 TYR 103 HD2 0.00 0.02 0.01 -0.04 7.15 7.14 2dj2A4 TYR 103 HE2 -0.00 0.04 0.00 -0.04 6.85 6.85 2dj2A4 GLY 104 H 0.13 -0.03 -0.25 -0.55 8.43 7.73 2dj2A4 GLY 104 HA2 0.11 0.07 0.35 -0.51 4.01 4.03 2dj2A4 GLY 104 HA3 0.09 -0.06 0.28 -0.51 4.01 3.81 2dj2A4 ILE 105 H 0.08 0.52 -0.06 -0.55 8.25 8.24 2dj2A4 ILE 105 HA 0.24 0.02 0.33 -0.75 4.18 4.02 2dj2A4 ILE 105 HB 0.01 0.11 0.07 -0.04 1.89 2.05 2dj2A4 ILE 105 HG12 0.14 -0.02 0.00 -0.04 1.49 1.57 2dj2A4 ILE 105 HG13 0.09 -0.04 0.03 -0.04 1.21 1.25 2dj2A4 ILE 105 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 2dj2A4 ILE 105 HD13 0.06 -0.04 -0.40 -0.04 0.88 0.45 2dj2A4 VAL 106 H 0.06 0.37 -0.46 -0.55 8.24 7.66 2dj2A4 VAL 106 HA 0.04 0.02 0.44 -0.75 4.13 3.88 2dj2A4 VAL 106 HB 0.07 0.15 0.26 -0.04 2.12 2.56 2dj2A4 VAL 106 HG13 0.03 -0.02 -0.11 -0.04 0.97 0.83 2dj2A4 VAL 106 HG23 -0.00 -0.02 0.14 -0.04 0.95 1.03 2dj2A4 ASP 107 H 0.10 0.55 0.16 -0.55 8.40 8.66 2dj2A4 ASP 107 HA 0.05 -0.00 0.38 -0.75 4.63 4.30 2dj2A4 ASP 107 HB2 0.08 -0.00 0.14 -0.04 2.71 2.89 2dj2A4 ASP 107 HB3 0.10 0.01 0.09 -0.04 2.70 2.85 2dj2A4 TYR 108 H 0.22 0.58 -0.35 -0.55 8.29 8.19 2dj2A4 TYR 108 HA 0.03 0.01 0.43 -0.75 4.56 4.27 2dj2A4 TYR 108 HB2 0.05 -0.07 0.03 -0.04 3.06 3.04 2dj2A4 TYR 108 HB3 0.17 0.11 0.13 -0.04 2.98 3.36 2dj2A4 TYR 108 HD2 0.12 -0.03 -0.08 -0.04 7.15 7.12 2dj2A4 TYR 108 HE2 0.01 -0.02 0.02 -0.04 6.85 6.83 2dj2A4 MET 109 H 0.32 0.63 0.11 -0.55 8.47 8.98 2dj2A4 MET 109 HA 0.16 -0.04 0.32 -0.75 4.52 4.20 2dj2A4 MET 109 HB2 0.08 0.11 0.16 -0.04 2.15 2.46 2dj2A4 MET 109 HB3 0.06 0.00 -0.00 -0.04 2.03 2.05 2dj2A4 MET 109 HG2 0.22 0.18 0.10 -0.04 2.63 3.09 2dj2A4 MET 109 HG3 0.04 -0.04 -0.05 -0.04 2.56 2.47 2dj2A4 MET 109 HE3 0.07 0.02 -0.13 -0.04 2.10 2.02 2dj2A4 ILE 110 H 0.04 0.52 -0.55 -0.55 8.25 7.71 2dj2A4 ILE 110 HA -0.01 0.07 0.41 -0.75 4.18 3.88 2dj2A4 ILE 110 HB 0.00 0.16 0.16 -0.04 1.89 2.17 2dj2A4 ILE 110 HG12 -0.00 -0.01 -0.03 -0.04 1.49 1.42 2dj2A4 ILE 110 HG13 0.02 0.15 -0.00 -0.04 1.21 1.33 2dj2A4 ILE 110 HG23 -0.02 -0.01 -0.16 -0.04 0.93 0.70 2dj2A4 ILE 110 HD13 0.01 -0.05 -0.17 -0.04 0.88 0.63 2dj2A4 GLU 111 H -0.06 0.54 0.09 -0.55 8.60 8.63 2dj2A4 GLU 111 HA -0.07 -0.05 0.33 -0.75 4.29 3.74 2dj2A4 GLU 111 HB2 -0.11 -0.11 0.06 -0.04 2.09 1.89 2dj2A4 GLU 111 HB3 -0.08 0.05 0.16 -0.04 1.99 2.09 2dj2A4 GLU 111 HG2 -0.27 0.07 0.25 -0.04 2.34 2.35 2dj2A4 GLU 111 HG3 -0.37 0.07 -0.19 -0.04 2.34 1.81 2dj2A4 GLN 112 H -0.18 0.44 -0.60 -0.55 8.47 7.59 2dj2A4 GLN 112 HA -0.19 -0.00 0.42 -0.75 4.36 3.84 2dj2A4 GLN 112 HB2 -0.08 0.20 0.11 -0.04 2.15 2.35 2dj2A4 GLN 112 HB3 -0.10 -0.04 -0.06 -0.04 2.02 1.78 2dj2A4 GLN 112 HG2 -0.69 0.19 -0.18 -0.04 2.40 1.68 2dj2A4 GLN 112 HG3 -0.08 -0.09 -0.12 -0.04 2.39 2.07 2dj2A4 GLN 112 HE21 -0.80 0.01 -0.12 -0.04 6.97 6.02 2dj2A4 GLN 112 HE22 -0.32 -0.04 -0.05 -0.04 7.69 7.24 2dj2A4 SER 113 H -0.06 0.53 0.02 -0.55 8.46 8.41 2dj2A4 SER 113 HA -0.04 -0.04 0.32 -0.75 4.49 3.98 2dj2A4 SER 113 HB2 -0.02 -0.06 0.04 -0.04 3.95 3.86 2dj2A4 SER 113 HB3 -0.02 0.07 0.15 -0.04 3.93 4.08 2dj2A4 GLY 114 H -0.06 0.18 -0.58 -0.55 8.43 7.42 2dj2A4 GLY 114 HA2 -0.05 0.02 0.26 -0.51 4.01 3.73 2dj2A4 GLY 114 HA3 -0.04 0.16 0.93 -0.51 4.01 4.55 2dj2A4 SER 115 H -0.05 0.27 0.02 -0.55 8.46 8.16 2dj2A4 SER 115 HA -0.03 0.21 0.83 -0.75 4.49 4.75 2dj2A4 SER 115 HB2 -0.02 -0.01 0.08 -0.04 3.95 3.96 2dj2A4 SER 115 HB3 -0.03 0.11 -0.11 -0.04 3.93 3.85 2dj2A4 GLY 116 H -0.03 0.14 -0.43 -0.55 8.43 7.56 2dj2A4 GLY 116 HA2 -0.03 0.01 0.32 -0.51 4.01 3.81 2dj2A4 GLY 116 HA3 -0.02 0.02 0.41 -0.51 4.01 3.91 2dj2A4 PRO 117 HA -0.05 0.06 0.36 -0.51 4.44 4.31 2dj2A4 PRO 117 HB2 -0.05 -0.05 0.09 -0.04 2.28 2.23 2dj2A4 PRO 117 HB3 -0.08 0.13 0.10 -0.04 2.02 2.13 2dj2A4 PRO 117 HG2 -0.04 0.01 -0.03 -0.04 2.03 1.93 2dj2A4 PRO 117 HG3 -0.06 0.11 0.06 -0.04 2.03 2.10 2dj2A4 PRO 117 HD2 -0.03 0.07 0.15 -0.04 3.68 3.82 2dj2A4 PRO 117 HD3 -0.05 0.09 0.09 -0.04 3.65 3.74 2dj2A4 SER 118 H -0.03 0.11 0.15 -0.55 8.46 8.14 2dj2A4 SER 118 HA -0.02 0.02 0.33 -0.75 4.49 4.07 2dj2A4 SER 118 HB2 -0.02 -0.06 -0.18 -0.04 3.95 3.65 2dj2A4 SER 118 HB3 -0.02 0.26 0.24 -0.04 3.93 4.37 2dj2A4 SER 119 H -0.02 0.01 0.00 -0.55 8.46 7.91 2dj2A4 SER 119 HA -0.01 0.18 0.85 -0.75 4.49 4.76 2dj2A4 SER 119 HB2 -0.02 0.24 -0.06 -0.04 3.95 4.07 2dj2A4 SER 119 HB3 -0.01 -0.03 -0.03 -0.04 3.93 3.82 2dj2A4 GLY 120 H -0.01 0.13 0.05 -0.55 8.43 8.06 2dj2A4 GLY 120 HA2 -0.00 0.03 0.20 -0.51 4.01 3.73 2dj2A4 GLY 120 HA3 -0.00 0.11 0.27 -0.51 4.01 3.88