============================================================================= 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. TYR 21 0.840 -8.331 12.556 34.254 -99.200 -91.000 HIS 24 0.900 0.718 17.904 41.491 -99.200 -91.000 PHE 29 1.000 1.363 7.065 31.271 -99.200 -91.000 HIS 30 0.900 7.743 2.852 34.568 -99.200 -91.000 PHE 32 1.000 2.357 -6.400 32.705 -99.200 -91.000 TRP 42 1.040 7.812 -7.080 34.766 -99.200 -91.000 TRP6 42 1.020 7.419 -4.761 34.581 -99.200 -91.000 PHE 51 1.000 -1.950 -9.445 33.067 -99.200 -91.000 HIS 56 0.900 -6.054 -2.256 27.617 -99.200 -91.000 PHE 58 1.000 0.170 2.311 33.643 -99.200 -91.000 HIS 63 0.900 1.369 -1.224 41.122 -99.200 -91.000 PHE 64 1.000 7.571 -1.781 38.604 -99.200 -91.000 PHE 69 1.000 10.467 3.057 39.393 -99.200 -91.000 PHE 87 1.000 2.169 -6.488 41.630 -99.200 -91.000 PHE 89 1.000 -4.921 -4.335 52.409 -99.200 -91.000 HIS 92 0.900 -6.016 -2.658 60.663 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8rA12 GLY 1 HA2 0.01 -0.16 0.25 -0.51 4.01 3.60 2d8rA12 GLY 1 HA3 0.02 0.02 0.19 -0.51 4.01 3.73 2d8rA12 SER 2 H 0.01 0.04 0.13 -0.55 8.46 8.08 2d8rA12 SER 2 HA 0.00 0.23 0.82 -0.75 4.49 4.80 2d8rA12 SER 2 HB2 -0.03 -0.03 -0.01 -0.04 3.95 3.84 2d8rA12 SER 2 HB3 -0.08 0.01 0.10 -0.04 3.93 3.92 2d8rA12 SER 3 H 0.03 -0.06 0.01 -0.55 8.46 7.89 2d8rA12 SER 3 HA 0.08 0.24 0.75 -0.75 4.49 4.80 2d8rA12 SER 3 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 2d8rA12 SER 3 HB3 0.03 -0.03 -0.01 -0.04 3.93 3.88 2d8rA12 GLY 4 H 0.05 0.08 -0.07 -0.55 8.43 7.95 2d8rA12 GLY 4 HA2 0.03 -0.03 0.32 -0.51 4.01 3.82 2d8rA12 GLY 4 HA3 0.05 0.17 0.46 -0.51 4.01 4.18 2d8rA12 SER 5 H 0.02 0.05 0.08 -0.55 8.46 8.06 2d8rA12 SER 5 HA 0.01 -0.05 0.42 -0.75 4.49 4.11 2d8rA12 SER 5 HB2 0.01 -0.05 -0.19 -0.04 3.95 3.67 2d8rA12 SER 5 HB3 0.00 0.15 0.19 -0.04 3.93 4.22 2d8rA12 SER 6 H 0.01 0.15 0.11 -0.55 8.46 8.18 2d8rA12 SER 6 HA -0.01 0.06 0.46 -0.75 4.49 4.23 2d8rA12 SER 6 HB2 0.03 0.09 -0.11 -0.04 3.95 3.91 2d8rA12 SER 6 HB3 0.02 0.16 0.08 -0.04 3.93 4.16 2d8rA12 GLY 7 H -0.03 0.16 0.03 -0.55 8.43 8.05 2d8rA12 GLY 7 HA2 -0.00 0.19 0.90 -0.51 4.01 4.58 2d8rA12 GLY 7 HA3 -0.02 -0.07 0.40 -0.51 4.01 3.82 2d8rA12 MET 8 H -0.01 0.04 0.14 -0.55 8.47 8.09 2d8rA12 MET 8 HA 0.02 0.05 0.41 -0.75 4.52 4.24 2d8rA12 MET 8 HB2 0.03 0.11 0.07 -0.04 2.15 2.32 2d8rA12 MET 8 HB3 0.01 -0.05 0.15 -0.04 2.03 2.10 2d8rA12 MET 8 HG2 -0.02 -0.05 0.10 -0.04 2.63 2.63 2d8rA12 MET 8 HG3 -0.02 -0.05 0.10 -0.04 2.56 2.55 2d8rA12 MET 8 HE3 -0.01 0.01 -0.05 -0.04 2.10 2.02 2d8rA12 PRO 9 HA 0.04 0.13 0.42 -0.51 4.44 4.52 2d8rA12 PRO 9 HB2 0.03 -0.01 0.05 -0.04 2.28 2.31 2d8rA12 PRO 9 HB3 0.04 0.05 0.12 -0.04 2.02 2.19 2d8rA12 PRO 9 HG2 0.10 -0.01 0.01 -0.04 2.03 2.09 2d8rA12 PRO 9 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 2d8rA12 PRO 9 HD2 0.05 0.03 0.22 -0.04 3.68 3.95 2d8rA12 PRO 9 HD3 0.04 0.16 0.20 -0.04 3.65 4.00 2d8rA12 THR 10 H 0.04 0.22 0.17 -0.55 8.28 8.17 2d8rA12 THR 10 HA -0.00 -0.05 0.39 -0.75 4.39 3.97 2d8rA12 THR 10 HB 0.11 0.21 0.13 -0.04 4.32 4.74 2d8rA12 THR 10 HG23 0.02 0.01 -0.20 -0.04 1.22 1.01 2d8rA12 ASN 11 H 0.06 0.23 0.12 -0.55 8.53 8.39 2d8rA12 ASN 11 HA 0.19 0.20 0.71 -0.75 4.76 5.11 2d8rA12 ASN 11 HB2 0.03 -0.04 0.11 -0.04 2.88 2.94 2d8rA12 ASN 11 HB3 -0.02 0.01 -0.22 -0.04 2.79 2.53 2d8rA12 ASN 11 HD21 -0.03 -0.02 -0.02 -0.04 7.03 6.92 2d8rA12 ASN 11 HD22 -0.07 -0.04 -0.10 -0.04 7.74 7.50 2d8rA12 CYS 12 H 0.09 0.14 0.19 -0.55 8.50 8.38 2d8rA12 CYS 12 HA -0.22 0.38 0.78 -0.75 4.58 4.76 2d8rA12 CYS 12 HB2 -0.09 0.14 0.22 -0.04 2.97 3.20 2d8rA12 CYS 12 HB3 0.01 -0.18 0.23 -0.04 2.97 2.98 2d8rA12 ALA 13 H -0.04 0.38 0.34 -0.55 8.40 8.53 2d8rA12 ALA 13 HA -0.16 0.18 0.74 -0.75 4.34 4.35 2d8rA12 ALA 13 HB3 -0.07 0.01 -0.01 -0.04 1.41 1.29 2d8rA12 ALA 14 H -0.07 -0.06 0.12 -0.55 8.40 7.84 2d8rA12 ALA 14 HA -0.21 0.10 0.41 -0.75 4.34 3.89 2d8rA12 ALA 14 HB3 -0.18 0.00 0.10 -0.04 1.41 1.29 2d8rA12 ALA 15 H -0.13 0.19 0.24 -0.55 8.40 8.15 2d8rA12 ALA 15 HA -0.04 0.14 0.86 -0.75 4.34 4.55 2d8rA12 ALA 15 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 2d8rA12 GLY 16 H 0.00 0.19 0.15 -0.55 8.43 8.22 2d8rA12 GLY 16 HA2 0.00 0.06 0.31 -0.51 4.01 3.87 2d8rA12 GLY 16 HA3 0.05 0.07 0.52 -0.51 4.01 4.14 2d8rA12 CYS 17 H 0.05 0.03 -0.38 -0.55 8.50 7.65 2d8rA12 CYS 17 HA 0.06 0.27 0.82 -0.75 4.58 4.98 2d8rA12 CYS 17 HB2 0.26 0.08 -0.21 -0.04 2.97 3.06 2d8rA12 CYS 17 HB3 0.13 -0.04 -0.07 -0.04 2.97 2.95 2d8rA12 ALA 18 H 0.05 0.12 0.04 -0.55 8.40 8.06 2d8rA12 ALA 18 HA 0.03 0.05 0.32 -0.75 4.34 3.99 2d8rA12 ALA 18 HB3 0.02 0.05 0.08 -0.04 1.41 1.52 2d8rA12 THR 19 H 0.06 0.02 0.06 -0.55 8.28 7.87 2d8rA12 THR 19 HA 0.07 0.21 0.81 -0.75 4.39 4.73 2d8rA12 THR 19 HB 0.07 -0.12 0.08 -0.04 4.32 4.31 2d8rA12 THR 19 HG23 0.14 0.01 -0.24 -0.04 1.22 1.08 2d8rA12 THR 20 H 0.11 0.18 0.02 -0.55 8.28 8.04 2d8rA12 THR 20 HA 0.20 0.16 0.70 -0.75 4.39 4.70 2d8rA12 THR 20 HB 0.15 0.07 0.01 -0.04 4.32 4.52 2d8rA12 THR 20 HG23 0.13 0.09 0.11 -0.04 1.22 1.51 2d8rA12 TYR 21 H 0.18 0.15 0.17 -0.55 8.29 8.24 2d8rA12 TYR 21 HA 0.06 0.25 1.01 -0.75 4.56 5.13 2d8rA12 TYR 21 HB2 0.04 -0.02 -0.00 -0.04 3.06 3.04 2d8rA12 TYR 21 HB3 0.03 -0.03 0.10 -0.04 2.98 3.04 2d8rA12 TYR 21 HD2 0.03 -0.05 -0.17 -0.04 7.15 6.92 2d8rA12 TYR 21 HE2 0.03 -0.00 -0.03 -0.04 6.85 6.80 2d8rA12 ASN 22 H -0.12 0.36 0.19 -0.55 8.53 8.42 2d8rA12 ASN 22 HA 0.15 0.14 0.67 -0.75 4.76 4.96 2d8rA12 ASN 22 HB2 0.03 -0.03 -0.24 -0.04 2.88 2.60 2d8rA12 ASN 22 HB3 0.06 0.03 0.03 -0.04 2.79 2.87 2d8rA12 ASN 22 HD21 0.06 0.12 -0.17 -0.04 7.03 6.99 2d8rA12 ASN 22 HD22 0.06 -0.13 -0.25 -0.04 7.74 7.37 2d8rA12 LYS 23 H 0.09 0.10 0.07 -0.55 8.42 8.12 2d8rA12 LYS 23 HA 0.10 0.17 0.48 -0.75 4.32 4.32 2d8rA12 LYS 23 HB2 0.07 -0.02 0.21 -0.04 1.87 2.08 2d8rA12 LYS 23 HB3 0.08 0.02 0.14 -0.04 1.79 1.98 2d8rA12 LYS 23 HG2 0.09 0.02 0.02 -0.04 1.46 1.55 2d8rA12 LYS 23 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 2d8rA12 LYS 23 HD2 0.03 -0.01 0.01 -0.04 1.69 1.68 2d8rA12 LYS 23 HD3 0.06 0.02 0.00 -0.04 1.68 1.73 2d8rA12 LYS 23 HE2 0.05 0.03 0.00 -0.04 2.99 3.03 2d8rA12 LYS 23 HE3 0.09 0.02 -0.01 -0.04 2.99 3.05 2d8rA12 HIS 24 H 0.13 0.10 0.04 -0.55 8.41 8.13 2d8rA12 HIS 24 HA -0.01 0.21 0.64 -0.75 4.63 4.71 2d8rA12 HIS 24 HB2 0.00 -0.02 0.13 -0.04 3.26 3.33 2d8rA12 HIS 24 HB3 -0.01 -0.01 0.25 -0.04 3.20 3.39 2d8rA12 HIS 24 HD2 -0.01 -0.01 0.03 -0.04 6.97 6.93 2d8rA12 HIS 24 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 2d8rA12 ILE 25 H -0.04 0.59 -0.31 -0.55 8.25 7.95 2d8rA12 ILE 25 HA -0.09 0.10 0.87 -0.75 4.18 4.31 2d8rA12 ILE 25 HB -0.04 0.05 -0.14 -0.04 1.89 1.72 2d8rA12 ILE 25 HG12 0.00 0.02 -0.47 -0.04 1.49 1.00 2d8rA12 ILE 25 HG13 0.00 -0.01 -0.16 -0.04 1.21 1.00 2d8rA12 ILE 25 HG23 -0.07 -0.05 -0.16 -0.04 0.93 0.61 2d8rA12 ILE 25 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.79 2d8rA12 ASN 26 H -0.16 0.16 0.01 -0.55 8.53 8.00 2d8rA12 ASN 26 HA -0.13 0.27 0.75 -0.75 4.76 4.89 2d8rA12 ASN 26 HB2 -0.12 0.01 0.09 -0.04 2.88 2.82 2d8rA12 ASN 26 HB3 -0.13 0.04 0.04 -0.04 2.79 2.70 2d8rA12 ASN 26 HD21 -0.14 0.01 -0.04 -0.04 7.03 6.81 2d8rA12 ASN 26 HD22 -0.12 0.01 -0.07 -0.04 7.74 7.51 2d8rA12 ILE 27 H -0.14 -0.06 -0.33 -0.55 8.25 7.17 2d8rA12 ILE 27 HA -0.14 -0.05 0.31 -0.75 4.18 3.55 2d8rA12 ILE 27 HB -0.12 0.06 -0.06 -0.04 1.89 1.73 2d8rA12 ILE 27 HG12 -0.04 -0.09 0.11 -0.04 1.49 1.43 2d8rA12 ILE 27 HG13 -0.07 0.02 0.05 -0.04 1.21 1.17 2d8rA12 ILE 27 HG23 -0.07 -0.03 -0.18 -0.04 0.93 0.62 2d8rA12 ILE 27 HD13 -0.02 -0.02 0.02 -0.04 0.88 0.81 2d8rA12 SER 28 H -0.17 -0.03 0.17 -0.55 8.46 7.89 2d8rA12 SER 28 HA -0.45 0.25 0.78 -0.75 4.49 4.32 2d8rA12 SER 28 HB2 -0.61 -0.02 -0.11 -0.04 3.95 3.17 2d8rA12 SER 28 HB3 -0.15 0.06 0.09 -0.04 3.93 3.89 2d8rA12 PHE 29 H -0.10 0.18 0.10 -0.55 8.34 7.97 2d8rA12 PHE 29 HA -0.24 0.13 0.68 -0.75 4.62 4.44 2d8rA12 PHE 29 HB2 -0.23 -0.02 0.15 -0.04 3.15 3.01 2d8rA12 PHE 29 HB3 -0.74 0.03 -0.05 -0.04 3.06 2.26 2d8rA12 PHE 29 HD2 -0.64 -0.03 -0.01 -0.04 7.28 6.55 2d8rA12 PHE 29 HE2 -0.17 0.02 -0.03 -0.04 7.38 7.16 2d8rA12 PHE 29 HZ -0.13 0.04 -0.02 -0.04 7.32 7.17 2d8rA12 HIS 30 H 0.59 0.43 0.09 -0.55 8.41 8.98 2d8rA12 HIS 30 HA 0.27 0.11 0.93 -0.75 4.63 5.19 2d8rA12 HIS 30 HB2 0.49 0.17 0.24 -0.04 3.26 4.13 2d8rA12 HIS 30 HB3 0.33 0.05 0.05 -0.04 3.20 3.58 2d8rA12 HIS 30 HD2 0.39 0.17 -0.20 -0.04 6.97 7.29 2d8rA12 HIS 30 HE1 0.12 -0.00 0.04 -0.04 7.75 7.86 2d8rA12 ARG 31 H 0.28 0.15 0.10 -0.55 8.46 8.44 2d8rA12 ARG 31 HA 0.47 0.10 0.54 -0.75 4.34 4.71 2d8rA12 ARG 31 HB2 0.20 0.03 0.20 -0.04 1.90 2.29 2d8rA12 ARG 31 HB3 0.18 -0.01 0.13 -0.04 1.80 2.06 2d8rA12 ARG 31 HG2 0.03 -0.04 -0.25 -0.04 1.67 1.36 2d8rA12 ARG 31 HG3 0.05 0.09 -0.01 -0.04 1.67 1.75 2d8rA12 ARG 31 HD2 0.09 -0.01 0.06 -0.04 3.22 3.31 2d8rA12 ARG 31 HD3 0.03 -0.04 0.01 -0.04 3.22 3.17 2d8rA12 PHE 32 H 0.47 0.13 0.18 -0.55 8.34 8.57 2d8rA12 PHE 32 HA -0.82 0.15 0.53 -0.75 4.62 3.72 2d8rA12 PHE 32 HB2 -0.04 -0.10 0.09 -0.04 3.15 3.07 2d8rA12 PHE 32 HB3 -0.18 0.10 0.04 -0.04 3.06 2.98 2d8rA12 PHE 32 HD2 0.20 0.04 -0.04 -0.04 7.28 7.44 2d8rA12 PHE 32 HE2 0.41 -0.03 -0.33 -0.04 7.38 7.38 2d8rA12 PHE 32 HZ 0.39 -0.04 -0.16 -0.04 7.32 7.47 2d8rA12 PRO 33 HA -0.30 0.07 0.50 -0.51 4.44 4.20 2d8rA12 PRO 33 HB2 -0.19 -0.17 0.11 -0.04 2.28 1.99 2d8rA12 PRO 33 HB3 -0.40 0.20 0.16 -0.04 2.02 1.94 2d8rA12 PRO 33 HG2 -0.30 -0.01 -0.09 -0.04 2.03 1.59 2d8rA12 PRO 33 HG3 -0.87 0.07 -0.05 -0.04 2.03 1.13 2d8rA12 PRO 33 HD2 -0.70 0.08 0.17 -0.04 3.68 3.20 2d8rA12 PRO 33 HD3 -3.28 0.24 0.19 -0.04 3.65 0.75 2d8rA12 LEU 34 H -0.10 0.18 0.22 -0.55 8.37 8.13 2d8rA12 LEU 34 HA -0.05 0.13 0.39 -0.75 4.35 4.06 2d8rA12 LEU 34 HB2 -0.04 -0.03 0.09 -0.04 1.64 1.62 2d8rA12 LEU 34 HB3 -0.03 0.01 0.14 -0.04 1.64 1.72 2d8rA12 LEU 34 HG -0.02 -0.00 0.06 -0.04 1.64 1.63 2d8rA12 LEU 34 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.82 2d8rA12 LEU 34 HD23 -0.03 -0.01 0.09 -0.04 0.89 0.89 2d8rA12 ASP 35 H -0.07 -0.07 -0.62 -0.55 8.40 7.09 2d8rA12 ASP 35 HA -0.02 0.24 0.69 -0.75 4.63 4.79 2d8rA12 ASP 35 HB2 -0.03 0.04 0.09 -0.04 2.71 2.77 2d8rA12 ASP 35 HB3 -0.01 -0.25 0.03 -0.04 2.70 2.43 2d8rA12 PRO 36 HA -0.00 0.15 0.39 -0.51 4.44 4.47 2d8rA12 PRO 36 HB2 0.00 0.06 -0.01 -0.04 2.28 2.28 2d8rA12 PRO 36 HB3 -0.01 0.09 0.10 -0.04 2.02 2.16 2d8rA12 PRO 36 HG2 0.00 0.00 0.08 -0.04 2.03 2.07 2d8rA12 PRO 36 HG3 -0.00 0.09 0.09 -0.04 2.03 2.17 2d8rA12 PRO 36 HD2 -0.00 0.04 0.26 -0.04 3.68 3.93 2d8rA12 PRO 36 HD3 -0.01 0.28 0.25 -0.04 3.65 4.12 2d8rA12 LYS 37 H 0.01 0.09 -0.20 -0.55 8.42 7.77 2d8rA12 LYS 37 HA 0.03 0.15 0.43 -0.75 4.32 4.17 2d8rA12 LYS 37 HB2 0.03 -0.08 0.09 -0.04 1.87 1.86 2d8rA12 LYS 37 HB3 0.04 0.07 -0.03 -0.04 1.79 1.83 2d8rA12 LYS 37 HG2 0.02 0.05 0.01 -0.04 1.46 1.50 2d8rA12 LYS 37 HG3 0.02 0.01 0.00 -0.04 1.46 1.44 2d8rA12 LYS 37 HD2 0.01 -0.05 0.06 -0.04 1.69 1.67 2d8rA12 LYS 37 HD3 0.02 0.01 0.03 -0.04 1.68 1.70 2d8rA12 LYS 37 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 2d8rA12 LYS 37 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2d8rA12 ARG 38 H 0.04 0.05 -0.14 -0.55 8.46 7.86 2d8rA12 ARG 38 HA 0.19 0.13 0.60 -0.75 4.34 4.50 2d8rA12 ARG 38 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.96 2d8rA12 ARG 38 HB3 0.32 0.06 0.06 -0.04 1.80 2.20 2d8rA12 ARG 38 HG2 0.14 -0.01 -0.09 -0.04 1.67 1.67 2d8rA12 ARG 38 HG3 0.06 -0.07 0.04 -0.04 1.67 1.66 2d8rA12 ARG 38 HD2 0.17 0.11 0.07 -0.04 3.22 3.53 2d8rA12 ARG 38 HD3 0.30 0.02 -0.17 -0.04 3.22 3.33 2d8rA12 ARG 39 H 0.01 0.44 -0.05 -0.55 8.46 8.31 2d8rA12 ARG 39 HA 0.04 0.02 0.36 -0.75 4.34 4.01 2d8rA12 ARG 39 HB2 -0.02 0.26 0.04 -0.04 1.90 2.14 2d8rA12 ARG 39 HB3 0.01 -0.13 0.13 -0.04 1.80 1.77 2d8rA12 ARG 39 HG2 -0.00 0.00 -0.40 -0.04 1.67 1.23 2d8rA12 ARG 39 HG3 -0.02 -0.03 -0.05 -0.04 1.67 1.53 2d8rA12 ARG 39 HD2 -0.05 -0.01 -0.09 -0.04 3.22 3.03 2d8rA12 ARG 39 HD3 -0.03 0.00 -0.14 -0.04 3.22 3.01 2d8rA12 LYS 40 H 0.07 0.27 -0.52 -0.55 8.42 7.69 2d8rA12 LYS 40 HA 0.06 0.09 0.43 -0.75 4.32 4.14 2d8rA12 LYS 40 HB2 0.06 0.08 0.03 -0.04 1.87 2.00 2d8rA12 LYS 40 HB3 0.04 -0.02 0.04 -0.04 1.79 1.81 2d8rA12 LYS 40 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 2d8rA12 LYS 40 HG3 0.02 -0.06 0.04 -0.04 1.46 1.42 2d8rA12 LYS 40 HD2 0.01 -0.07 0.05 -0.04 1.69 1.65 2d8rA12 LYS 40 HD3 0.03 0.08 0.12 -0.04 1.68 1.87 2d8rA12 LYS 40 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2d8rA12 LYS 40 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2d8rA12 GLU 41 H 0.16 0.22 -0.23 -0.55 8.60 8.21 2d8rA12 GLU 41 HA 0.11 0.05 0.44 -0.75 4.29 4.13 2d8rA12 GLU 41 HB2 0.23 0.04 0.32 -0.04 2.09 2.64 2d8rA12 GLU 41 HB3 0.21 -0.04 0.02 -0.04 1.99 2.14 2d8rA12 GLU 41 HG2 0.09 0.06 0.05 -0.04 2.34 2.49 2d8rA12 GLU 41 HG3 0.09 -0.03 -0.02 -0.04 2.34 2.34 2d8rA12 TRP 42 H 0.62 0.57 0.05 -0.55 7.97 8.66 2d8rA12 TRP 42 HA 0.05 0.00 0.38 -0.75 4.62 4.30 2d8rA12 TRP 42 HB2 0.09 0.13 0.06 -0.04 3.23 3.47 2d8rA12 TRP 42 HB3 -0.45 -0.04 0.02 -0.04 3.23 2.71 2d8rA12 TRP 42 HD1 0.03 0.00 0.08 -0.04 7.22 7.30 2d8rA12 TRP 42 HE1 0.02 0.27 0.18 -0.04 10.20 10.63 2d8rA12 TRP 42 HE3 -0.83 -0.08 -0.03 -0.04 7.59 6.61 2d8rA12 TRP 42 HZ2 -0.08 0.13 -0.05 -0.04 7.44 7.40 2d8rA12 TRP 42 HZ3 0.16 0.11 -0.07 -0.04 7.13 7.29 2d8rA12 TRP 42 HH2 -0.13 -0.04 -0.10 -0.04 7.19 6.88 2d8rA12 VAL 43 H 0.32 0.29 -0.74 -0.55 8.24 7.56 2d8rA12 VAL 43 HA 0.44 -0.01 0.58 -0.75 4.13 4.39 2d8rA12 VAL 43 HB 0.07 0.11 0.05 -0.04 2.12 2.31 2d8rA12 VAL 43 HG13 -0.11 -0.04 -0.14 -0.04 0.97 0.64 2d8rA12 VAL 43 HG23 0.01 -0.06 -0.05 -0.04 0.95 0.81 2d8rA12 ARG 44 H 0.14 0.48 0.04 -0.55 8.46 8.57 2d8rA12 ARG 44 HA 0.05 0.04 0.53 -0.75 4.34 4.20 2d8rA12 ARG 44 HB2 0.05 -0.07 0.11 -0.04 1.90 1.95 2d8rA12 ARG 44 HB3 0.08 0.11 0.25 -0.04 1.80 2.19 2d8rA12 ARG 44 HG2 0.04 -0.08 -0.04 -0.04 1.67 1.56 2d8rA12 ARG 44 HG3 0.05 0.04 -0.38 -0.04 1.67 1.34 2d8rA12 ARG 44 HD2 0.03 -0.01 0.02 -0.04 3.22 3.21 2d8rA12 ARG 44 HD3 0.03 0.02 0.19 -0.04 3.22 3.41 2d8rA12 LEU 45 H 0.10 0.49 -0.25 -0.55 8.37 8.16 2d8rA12 LEU 45 HA 0.09 0.10 0.56 -0.75 4.35 4.34 2d8rA12 LEU 45 HB2 0.21 -0.05 0.10 -0.04 1.64 1.86 2d8rA12 LEU 45 HB3 0.35 0.15 0.02 -0.04 1.64 2.11 2d8rA12 LEU 45 HG 0.05 -0.06 -0.13 -0.04 1.64 1.46 2d8rA12 LEU 45 HD13 -0.10 -0.08 -0.37 -0.04 0.93 0.33 2d8rA12 LEU 45 HD23 -0.01 -0.07 -0.14 -0.04 0.89 0.63 2d8rA12 VAL 46 H -0.16 0.33 -0.09 -0.55 8.24 7.77 2d8rA12 VAL 46 HA -2.99 0.01 0.39 -0.75 4.13 0.78 2d8rA12 VAL 46 HB -0.63 0.01 0.14 -0.04 2.12 1.61 2d8rA12 VAL 46 HG13 0.13 0.05 0.11 -0.04 0.97 1.22 2d8rA12 VAL 46 HG23 -0.40 -0.07 -0.02 -0.04 0.95 0.42 2d8rA12 ARG 47 H -0.14 0.20 -0.85 -0.55 8.46 7.12 2d8rA12 ARG 47 HA -0.04 0.09 0.23 -0.75 4.34 3.87 2d8rA12 ARG 47 HB2 -0.12 0.09 -0.52 -0.04 1.90 1.31 2d8rA12 ARG 47 HB3 -0.08 -0.07 0.13 -0.04 1.80 1.74 2d8rA12 ARG 47 HG2 -0.01 0.07 0.03 -0.04 1.67 1.72 2d8rA12 ARG 47 HG3 -0.01 -0.04 -0.01 -0.04 1.67 1.57 2d8rA12 ARG 47 HD2 -0.02 -0.04 0.06 -0.04 3.22 3.18 2d8rA12 ARG 47 HD3 -0.01 0.01 0.09 -0.04 3.22 3.28 2d8rA12 ARG 48 H -0.11 -0.07 -0.83 -0.55 8.46 6.89 2d8rA12 ARG 48 HA -0.05 0.02 0.25 -0.75 4.34 3.81 2d8rA12 ARG 48 HB2 0.02 0.01 -0.01 -0.04 1.90 1.87 2d8rA12 ARG 48 HB3 0.27 -0.09 -0.18 -0.04 1.80 1.77 2d8rA12 ARG 48 HG2 -0.53 0.04 -0.02 -0.04 1.67 1.12 2d8rA12 ARG 48 HG3 -0.12 -0.08 0.05 -0.04 1.67 1.47 2d8rA12 ARG 48 HD2 -0.11 -0.06 0.03 -0.04 3.22 3.04 2d8rA12 ARG 48 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.96 2d8rA12 LYS 49 H 0.02 0.10 0.11 -0.55 8.42 8.09 2d8rA12 LYS 49 HA 0.03 0.13 0.44 -0.75 4.32 4.17 2d8rA12 LYS 49 HB2 0.01 -0.01 0.16 -0.04 1.87 2.00 2d8rA12 LYS 49 HB3 0.04 -0.02 0.20 -0.04 1.79 1.98 2d8rA12 LYS 49 HG2 0.03 0.01 -0.02 -0.04 1.46 1.44 2d8rA12 LYS 49 HG3 0.02 0.04 0.02 -0.04 1.46 1.50 2d8rA12 LYS 49 HD2 0.01 0.00 0.01 -0.04 1.69 1.67 2d8rA12 LYS 49 HD3 0.01 -0.01 0.04 -0.04 1.68 1.67 2d8rA12 LYS 49 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2d8rA12 LYS 49 HE3 0.02 0.00 0.02 -0.04 2.99 2.99 2d8rA12 ASN 50 H 0.05 0.59 0.38 -0.55 8.53 9.01 2d8rA12 ASN 50 HA 0.04 0.07 0.26 -0.75 4.76 4.38 2d8rA12 ASN 50 HB2 0.03 0.01 -0.17 -0.04 2.88 2.70 2d8rA12 ASN 50 HB3 0.01 -0.02 0.16 -0.04 2.79 2.91 2d8rA12 ASN 50 HD21 0.01 0.02 0.05 -0.04 7.03 7.07 2d8rA12 ASN 50 HD22 0.01 -0.02 0.03 -0.04 7.74 7.72 2d8rA12 PHE 51 H 0.25 -0.11 -1.05 -0.55 8.34 6.88 2d8rA12 PHE 51 HA -0.01 0.11 0.39 -0.75 4.62 4.35 2d8rA12 PHE 51 HB2 -0.02 -0.00 0.05 -0.04 3.15 3.13 2d8rA12 PHE 51 HB3 -0.02 -0.12 -0.13 -0.04 3.06 2.76 2d8rA12 PHE 51 HD2 -0.02 0.02 -0.11 -0.04 7.28 7.12 2d8rA12 PHE 51 HE2 0.00 -0.01 -0.25 -0.04 7.38 7.08 2d8rA12 PHE 51 HZ -0.95 -0.07 -0.22 -0.04 7.32 6.04 2d8rA12 VAL 52 H -0.17 0.17 0.14 -0.55 8.24 7.84 2d8rA12 VAL 52 HA -0.85 0.16 0.69 -0.75 4.13 3.38 2d8rA12 VAL 52 HB -0.18 -0.05 -0.06 -0.04 2.12 1.79 2d8rA12 VAL 52 HG13 -0.16 -0.02 -0.16 -0.04 0.97 0.60 2d8rA12 VAL 52 HG23 -0.18 0.01 -0.04 -0.04 0.95 0.69 2d8rA12 PRO 53 HA -0.26 0.03 0.35 -0.51 4.44 4.05 2d8rA12 PRO 53 HB2 -0.17 -0.06 0.12 -0.04 2.28 2.13 2d8rA12 PRO 53 HB3 -0.75 0.01 0.09 -0.04 2.02 1.33 2d8rA12 PRO 53 HG2 -0.14 0.05 -0.08 -0.04 2.03 1.82 2d8rA12 PRO 53 HG3 -0.06 0.07 0.01 -0.04 2.03 2.01 2d8rA12 PRO 53 HD2 -0.30 0.13 0.13 -0.04 3.68 3.60 2d8rA12 PRO 53 HD3 -0.54 0.17 0.08 -0.04 3.65 3.32 2d8rA12 GLY 54 H -0.09 0.06 0.17 -0.55 8.43 8.02 2d8rA12 GLY 54 HA2 -0.05 0.02 0.32 -0.51 4.01 3.78 2d8rA12 GLY 54 HA3 -0.07 0.25 0.90 -0.51 4.01 4.58 2d8rA12 LYS 55 H -0.03 0.12 0.21 -0.55 8.42 8.16 2d8rA12 LYS 55 HA -0.12 0.13 0.35 -0.75 4.32 3.92 2d8rA12 LYS 55 HB2 -0.15 0.22 -0.48 -0.04 1.87 1.42 2d8rA12 LYS 55 HB3 -0.40 -0.15 0.09 -0.04 1.79 1.29 2d8rA12 LYS 55 HG2 -0.81 -0.12 0.14 -0.04 1.46 0.63 2d8rA12 LYS 55 HG3 -0.23 0.07 0.20 -0.04 1.46 1.45 2d8rA12 LYS 55 HD2 -0.17 -0.02 0.05 -0.04 1.69 1.51 2d8rA12 LYS 55 HD3 -0.13 0.14 0.06 -0.04 1.68 1.72 2d8rA12 LYS 55 HE2 -0.08 0.05 -0.05 -0.04 2.99 2.87 2d8rA12 LYS 55 HE3 -0.43 -0.09 0.00 -0.04 2.99 2.44 2d8rA12 HIS 56 H -0.74 0.19 0.13 -0.55 8.41 7.45 2d8rA12 HIS 56 HA 0.08 0.13 0.39 -0.75 4.63 4.48 2d8rA12 HIS 56 HB2 0.12 -0.16 0.18 -0.04 3.26 3.36 2d8rA12 HIS 56 HB3 0.06 0.22 0.18 -0.04 3.20 3.62 2d8rA12 HIS 56 HD2 0.04 0.08 -0.07 -0.04 6.97 6.97 2d8rA12 HIS 56 HE1 0.03 0.04 -0.04 -0.04 7.75 7.74 2d8rA12 THR 57 H 0.21 -0.11 -0.73 -0.55 8.28 7.10 2d8rA12 THR 57 HA 0.24 0.05 0.31 -0.75 4.39 4.24 2d8rA12 THR 57 HB -0.02 -0.14 0.07 -0.04 4.32 4.19 2d8rA12 THR 57 HG23 -0.32 0.01 -0.16 -0.04 1.22 0.71 2d8rA12 PHE 58 H 0.34 0.25 0.36 -0.55 8.34 8.73 2d8rA12 PHE 58 HA 0.51 0.12 0.71 -0.75 4.62 5.21 2d8rA12 PHE 58 HB2 0.31 -0.05 -0.16 -0.04 3.15 3.22 2d8rA12 PHE 58 HB3 0.27 0.28 -0.14 -0.04 3.06 3.42 2d8rA12 PHE 58 HD2 0.27 0.06 -0.19 -0.04 7.28 7.37 2d8rA12 PHE 58 HE2 0.12 0.15 -0.22 -0.04 7.38 7.39 2d8rA12 PHE 58 HZ 0.02 -0.03 -0.23 -0.04 7.32 7.03 2d8rA12 LEU 59 H 0.53 0.67 0.21 -0.55 8.37 9.24 2d8rA12 LEU 59 HA -0.17 -0.07 1.09 -0.75 4.35 4.45 2d8rA12 LEU 59 HB2 0.51 0.18 0.18 -0.04 1.64 2.47 2d8rA12 LEU 59 HB3 0.10 -0.01 0.08 -0.04 1.64 1.76 2d8rA12 LEU 59 HG 0.05 0.05 -0.08 -0.04 1.64 1.62 2d8rA12 LEU 59 HD13 -0.06 0.02 0.03 -0.04 0.93 0.87 2d8rA12 LEU 59 HD23 0.16 -0.02 -0.21 -0.04 0.89 0.78 2d8rA12 CYS 60 H 0.11 0.01 0.17 -0.55 8.50 8.24 2d8rA12 CYS 60 HA 0.39 0.27 0.39 -0.75 4.58 4.88 2d8rA12 CYS 60 HB2 -0.13 -0.06 0.08 -0.04 2.97 2.82 2d8rA12 CYS 60 HB3 0.06 -0.10 0.21 -0.04 2.97 3.09 2d8rA12 SER 61 H 0.16 0.07 0.21 -0.55 8.46 8.36 2d8rA12 SER 61 HA 0.83 0.25 0.81 -0.75 4.49 5.62 2d8rA12 SER 61 HB2 -0.09 0.06 0.04 -0.04 3.95 3.93 2d8rA12 SER 61 HB3 0.19 -0.01 0.09 -0.04 3.93 4.16 2d8rA12 LYS 62 H 0.01 -0.06 0.08 -0.55 8.42 7.90 2d8rA12 LYS 62 HA 0.02 0.19 0.38 -0.75 4.32 4.16 2d8rA12 LYS 62 HB2 -0.23 -0.10 0.04 -0.04 1.87 1.55 2d8rA12 LYS 62 HB3 -0.13 0.09 -0.02 -0.04 1.79 1.68 2d8rA12 LYS 62 HG2 -0.04 0.08 0.03 -0.04 1.46 1.48 2d8rA12 LYS 62 HG3 -0.04 -0.09 0.04 -0.04 1.46 1.34 2d8rA12 LYS 62 HD2 -0.05 -0.07 0.02 -0.04 1.69 1.54 2d8rA12 LYS 62 HD3 -0.09 0.03 -0.01 -0.04 1.68 1.56 2d8rA12 LYS 62 HE2 -0.03 -0.00 0.00 -0.04 2.99 2.92 2d8rA12 LYS 62 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 2d8rA12 HIS 63 H -0.15 -0.09 -0.62 -0.55 8.41 7.00 2d8rA12 HIS 63 HA -0.32 0.09 0.26 -0.75 4.63 3.91 2d8rA12 HIS 63 HB2 -0.66 0.06 -0.12 -0.04 3.26 2.50 2d8rA12 HIS 63 HB3 -0.94 0.11 -0.04 -0.04 3.20 2.29 2d8rA12 HIS 63 HD2 -0.03 0.01 -0.02 -0.04 6.97 6.89 2d8rA12 HIS 63 HE1 0.05 0.04 -0.11 -0.04 7.75 7.69 2d8rA12 PHE 64 H 0.19 0.13 -0.41 -0.55 8.34 7.70 2d8rA12 PHE 64 HA -0.26 0.01 0.58 -0.75 4.62 4.19 2d8rA12 PHE 64 HB2 -0.53 0.11 -0.12 -0.04 3.15 2.56 2d8rA12 PHE 64 HB3 -0.57 -0.14 -0.11 -0.04 3.06 2.20 2d8rA12 PHE 64 HD2 -0.19 0.00 -0.15 -0.04 7.28 6.90 2d8rA12 PHE 64 HE2 -0.62 0.16 -0.17 -0.04 7.38 6.71 2d8rA12 PHE 64 HZ -0.87 0.05 -0.05 -0.04 7.32 6.40 2d8rA12 GLU 65 H -0.06 0.04 0.06 -0.55 8.60 8.09 2d8rA12 GLU 65 HA 0.02 0.19 0.34 -0.75 4.29 4.09 2d8rA12 GLU 65 HB2 -0.04 -0.12 0.23 -0.04 2.09 2.11 2d8rA12 GLU 65 HB3 -0.00 -0.02 0.15 -0.04 1.99 2.08 2d8rA12 GLU 65 HG2 -0.05 0.12 0.01 -0.04 2.34 2.37 2d8rA12 GLU 65 HG3 -0.07 0.03 0.07 -0.04 2.34 2.32 2d8rA12 ALA 66 H 0.01 -0.10 0.14 -0.55 8.40 7.90 2d8rA12 ALA 66 HA 0.37 0.24 0.56 -0.75 4.34 4.75 2d8rA12 ALA 66 HB3 0.08 0.03 -0.08 -0.04 1.41 1.40 2d8rA12 SER 67 H 0.00 0.08 0.19 -0.55 8.46 8.18 2d8rA12 SER 67 HA 0.01 0.15 0.46 -0.75 4.49 4.35 2d8rA12 SER 67 HB2 -0.02 -0.05 0.16 -0.04 3.95 4.00 2d8rA12 SER 67 HB3 -0.03 0.08 0.07 -0.04 3.93 4.02 2d8rA12 CYS 68 H -0.15 -0.11 -0.62 -0.55 8.50 7.07 2d8rA12 CYS 68 HA -0.18 0.18 0.54 -0.75 4.58 4.36 2d8rA12 CYS 68 HB2 -0.51 -0.04 -0.14 -0.04 2.97 2.24 2d8rA12 CYS 68 HB3 -0.48 0.05 0.02 -0.04 2.97 2.51 2d8rA12 PHE 69 H -0.07 0.33 -0.51 -0.55 8.34 7.54 2d8rA12 PHE 69 HA -0.15 0.14 0.73 -0.75 4.62 4.59 2d8rA12 PHE 69 HB2 -0.04 0.16 -0.09 -0.04 3.15 3.14 2d8rA12 PHE 69 HB3 -0.05 -0.19 -0.19 -0.04 3.06 2.59 2d8rA12 PHE 69 HD2 -0.16 -0.02 -0.37 -0.04 7.28 6.69 2d8rA12 PHE 69 HE2 -0.22 0.21 -0.18 -0.04 7.38 7.14 2d8rA12 PHE 69 HZ 0.19 0.10 0.09 -0.04 7.32 7.66 2d8rA12 ASP 70 H 0.17 0.06 0.17 -0.55 8.40 8.25 2d8rA12 ASP 70 HA 0.05 0.15 0.89 -0.75 4.63 4.96 2d8rA12 ASP 70 HB2 0.06 0.16 0.11 -0.04 2.71 3.00 2d8rA12 ASP 70 HB3 0.04 0.09 0.19 -0.04 2.70 2.98 2d8rA12 LEU 71 H 0.05 0.28 -0.04 -0.55 8.37 8.11 2d8rA12 LEU 71 HA 0.02 0.14 0.34 -0.75 4.35 4.10 2d8rA12 LEU 71 HB2 0.02 -0.00 -0.01 -0.04 1.64 1.62 2d8rA12 LEU 71 HB3 0.02 0.03 -0.02 -0.04 1.64 1.63 2d8rA12 LEU 71 HG 0.04 0.01 -0.07 -0.04 1.64 1.57 2d8rA12 LEU 71 HD13 0.07 -0.00 -0.25 -0.04 0.93 0.71 2d8rA12 LEU 71 HD23 0.05 0.02 -0.07 -0.04 0.89 0.85 2d8rA12 THR 72 H 0.02 0.07 -0.12 -0.55 8.28 7.70 2d8rA12 THR 72 HA 0.01 0.14 0.51 -0.75 4.39 4.30 2d8rA12 THR 72 HB 0.01 -0.02 0.08 -0.04 4.32 4.35 2d8rA12 THR 72 HG23 0.01 0.00 0.00 -0.04 1.22 1.20 2d8rA12 GLY 73 H 0.01 0.45 -1.10 -0.55 8.43 7.24 2d8rA12 GLY 73 HA2 0.01 0.12 0.60 -0.51 4.01 4.23 2d8rA12 GLY 73 HA3 0.02 0.02 0.24 -0.51 4.01 3.78 2d8rA12 GLN 74 H 0.01 0.13 -0.06 -0.55 8.47 8.00 2d8rA12 GLN 74 HA 0.00 -0.00 0.39 -0.75 4.36 4.00 2d8rA12 GLN 74 HB2 0.01 0.03 -0.46 -0.04 2.15 1.69 2d8rA12 GLN 74 HB3 0.00 0.01 0.18 -0.04 2.02 2.17 2d8rA12 GLN 74 HG2 0.00 -0.02 0.05 -0.04 2.40 2.39 2d8rA12 GLN 74 HG3 0.00 -0.01 -0.04 -0.04 2.39 2.30 2d8rA12 GLN 74 HE21 -0.00 0.02 -0.11 -0.04 6.97 6.84 2d8rA12 GLN 74 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.59 2d8rA12 THR 75 H 0.01 0.60 0.39 -0.55 8.28 8.73 2d8rA12 THR 75 HA -0.01 0.16 0.88 -0.75 4.39 4.66 2d8rA12 THR 75 HB -0.01 -0.00 0.01 -0.04 4.32 4.28 2d8rA12 THR 75 HG23 0.01 0.00 0.00 -0.04 1.22 1.19 2d8rA12 ARG 76 H -0.05 0.11 0.08 -0.55 8.46 8.05 2d8rA12 ARG 76 HA 0.00 0.19 0.45 -0.75 4.34 4.23 2d8rA12 ARG 76 HB2 -0.15 -0.00 0.12 -0.04 1.90 1.83 2d8rA12 ARG 76 HB3 -0.36 -0.02 -0.07 -0.04 1.80 1.31 2d8rA12 ARG 76 HG2 -0.08 -0.01 -0.13 -0.04 1.67 1.40 2d8rA12 ARG 76 HG3 -0.02 0.04 -0.20 -0.04 1.67 1.44 2d8rA12 ARG 76 HD2 -0.15 0.00 -0.03 -0.04 3.22 2.99 2d8rA12 ARG 76 HD3 -0.04 0.00 -0.06 -0.04 3.22 3.08 2d8rA12 ARG 77 H 0.08 0.16 0.24 -0.55 8.46 8.40 2d8rA12 ARG 77 HA 0.22 0.18 0.90 -0.75 4.34 4.88 2d8rA12 ARG 77 HB2 0.08 -0.01 0.04 -0.04 1.90 1.97 2d8rA12 ARG 77 HB3 0.12 0.06 -0.05 -0.04 1.80 1.89 2d8rA12 ARG 77 HG2 0.09 0.02 -0.13 -0.04 1.67 1.62 2d8rA12 ARG 77 HG3 0.05 -0.01 -0.61 -0.04 1.67 1.05 2d8rA12 ARG 77 HD2 0.04 0.06 -0.02 -0.04 3.22 3.26 2d8rA12 ARG 77 HD3 0.06 -0.02 -0.04 -0.04 3.22 3.17 2d8rA12 LEU 78 H 0.04 0.16 0.05 -0.55 8.37 8.08 2d8rA12 LEU 78 HA -0.28 0.09 0.42 -0.75 4.35 3.83 2d8rA12 LEU 78 HB2 -1.73 -0.03 0.04 -0.04 1.64 -0.12 2d8rA12 LEU 78 HB3 -0.40 -0.02 0.08 -0.04 1.64 1.26 2d8rA12 LEU 78 HG -0.46 0.03 -0.10 -0.04 1.64 1.08 2d8rA12 LEU 78 HD13 -0.07 -0.01 -0.39 -0.04 0.93 0.42 2d8rA12 LEU 78 HD23 -2.11 -0.03 -0.14 -0.04 0.89 -1.43 2d8rA12 LYS 79 H -0.18 0.64 0.39 -0.55 8.42 8.71 2d8rA12 LYS 79 HA -0.01 0.00 0.39 -0.75 4.32 3.95 2d8rA12 LYS 79 HB2 -0.08 0.13 0.02 -0.04 1.87 1.90 2d8rA12 LYS 79 HB3 -0.02 -0.17 -0.07 -0.04 1.79 1.49 2d8rA12 LYS 79 HG2 -0.00 -0.07 -0.07 -0.04 1.46 1.28 2d8rA12 LYS 79 HG3 -0.01 0.02 -0.30 -0.04 1.46 1.13 2d8rA12 LYS 79 HD2 -0.00 -0.03 -0.06 -0.04 1.69 1.56 2d8rA12 LYS 79 HD3 -0.05 0.04 -0.35 -0.04 1.68 1.28 2d8rA12 LYS 79 HE2 -0.02 -0.11 -0.07 -0.04 2.99 2.75 2d8rA12 LYS 79 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.89 2d8rA12 MET 80 H 0.01 0.16 0.18 -0.55 8.47 8.28 2d8rA12 MET 80 HA 0.03 0.14 0.36 -0.75 4.52 4.30 2d8rA12 MET 80 HB2 0.01 -0.01 0.02 -0.04 2.15 2.13 2d8rA12 MET 80 HB3 -0.01 -0.03 0.15 -0.04 2.03 2.10 2d8rA12 MET 80 HG2 0.02 0.11 0.10 -0.04 2.63 2.82 2d8rA12 MET 80 HG3 0.01 -0.02 0.12 -0.04 2.56 2.63 2d8rA12 MET 80 HE3 -0.00 0.00 0.03 -0.04 2.10 2.09 2d8rA12 ASP 81 H 0.02 -0.03 -0.83 -0.55 8.40 7.01 2d8rA12 ASP 81 HA 0.06 0.17 0.78 -0.75 4.63 4.89 2d8rA12 ASP 81 HB2 0.02 -0.03 -0.02 -0.04 2.71 2.64 2d8rA12 ASP 81 HB3 0.01 0.00 0.03 -0.04 2.70 2.71 2d8rA12 ALA 82 H 0.14 0.40 -0.34 -0.55 8.40 8.05 2d8rA12 ALA 82 HA 0.01 0.13 0.91 -0.75 4.34 4.64 2d8rA12 ALA 82 HB3 -0.14 -0.04 0.05 -0.04 1.41 1.24 2d8rA12 VAL 83 H -0.06 0.17 0.16 -0.55 8.24 7.96 2d8rA12 VAL 83 HA -0.70 0.24 0.80 -0.75 4.13 3.72 2d8rA12 VAL 83 HB -0.17 0.06 -0.22 -0.04 2.12 1.75 2d8rA12 VAL 83 HG13 0.23 0.03 -0.05 -0.04 0.97 1.13 2d8rA12 VAL 83 HG23 0.01 -0.00 -0.11 -0.04 0.95 0.81 2d8rA12 PRO 84 HA -0.99 0.03 0.35 -0.51 4.44 3.32 2d8rA12 PRO 84 HB2 -0.83 0.11 0.12 -0.04 2.28 1.63 2d8rA12 PRO 84 HB3 -1.31 0.01 0.05 -0.04 2.02 0.73 2d8rA12 PRO 84 HG2 -0.18 0.04 0.13 -0.04 2.03 1.98 2d8rA12 PRO 84 HG3 -0.52 0.07 0.15 -0.04 2.03 1.69 2d8rA12 PRO 84 HD2 -1.00 0.06 0.11 -0.04 3.68 2.81 2d8rA12 PRO 84 HD3 -2.52 0.18 0.14 -0.04 3.65 1.41 2d8rA12 THR 85 H -0.32 0.23 0.28 -0.55 8.28 7.92 2d8rA12 THR 85 HA -0.14 0.16 0.54 -0.75 4.39 4.19 2d8rA12 THR 85 HB -0.10 0.01 0.22 -0.04 4.32 4.41 2d8rA12 THR 85 HG23 -0.09 0.00 -0.05 -0.04 1.22 1.04 2d8rA12 ILE 86 H -0.60 0.13 -0.81 -0.55 8.25 6.42 2d8rA12 ILE 86 HA -0.18 0.12 0.73 -0.75 4.18 4.10 2d8rA12 ILE 86 HB -0.36 0.12 0.04 -0.04 1.89 1.65 2d8rA12 ILE 86 HG12 -0.19 0.10 -0.58 -0.04 1.49 0.78 2d8rA12 ILE 86 HG13 -0.34 -0.16 -0.11 -0.04 1.21 0.55 2d8rA12 ILE 86 HG23 -0.12 -0.03 0.01 -0.04 0.93 0.75 2d8rA12 ILE 86 HD13 -0.12 -0.07 -0.18 -0.04 0.88 0.47 2d8rA12 PHE 87 H -0.04 0.32 0.15 -0.55 8.34 8.22 2d8rA12 PHE 87 HA -0.02 0.00 0.39 -0.75 4.62 4.24 2d8rA12 PHE 87 HB2 -0.07 0.07 -0.24 -0.04 3.15 2.87 2d8rA12 PHE 87 HB3 -0.04 -0.04 0.08 -0.04 3.06 3.03 2d8rA12 PHE 87 HD2 -0.12 0.00 -0.20 -0.04 7.28 6.92 2d8rA12 PHE 87 HE2 -0.46 -0.10 0.02 -0.04 7.38 6.80 2d8rA12 PHE 87 HZ -0.40 -0.06 0.06 -0.04 7.32 6.88 2d8rA12 ASP 88 H 0.25 0.10 0.10 -0.55 8.40 8.31 2d8rA12 ASP 88 HA 0.16 -0.07 0.42 -0.75 4.63 4.38 2d8rA12 ASP 88 HB2 0.09 0.12 -0.29 -0.04 2.71 2.58 2d8rA12 ASP 88 HB3 0.09 0.09 0.07 -0.04 2.70 2.91 2d8rA12 PHE 89 H 0.32 0.02 0.11 -0.55 8.34 8.24 2d8rA12 PHE 89 HA 0.02 -0.03 0.31 -0.75 4.62 4.17 2d8rA12 PHE 89 HB2 0.02 0.01 0.15 -0.04 3.15 3.28 2d8rA12 PHE 89 HB3 0.02 -0.06 0.19 -0.04 3.06 3.17 2d8rA12 PHE 89 HD2 0.02 -0.09 0.02 -0.04 7.28 7.19 2d8rA12 PHE 89 HE2 0.01 -0.04 0.00 -0.04 7.38 7.32 2d8rA12 PHE 89 HZ 0.02 -0.04 -0.03 -0.04 7.32 7.23 2d8rA12 CYS 90 H -0.14 0.02 0.15 -0.55 8.50 7.98 2d8rA12 CYS 90 HA -0.53 0.25 0.87 -0.75 4.58 4.41 2d8rA12 CYS 90 HB2 -0.13 -0.05 0.10 -0.04 2.97 2.85 2d8rA12 CYS 90 HB3 -0.16 -0.06 0.16 -0.04 2.97 2.87 2d8rA12 THR 91 H -0.16 0.06 0.07 -0.55 8.28 7.69 2d8rA12 THR 91 HA -0.05 -0.11 0.40 -0.75 4.39 3.88 2d8rA12 THR 91 HB -0.02 0.12 -0.32 -0.04 4.32 4.06 2d8rA12 THR 91 HG23 0.10 -0.00 -0.11 -0.04 1.22 1.17 2d8rA12 HIS 92 H -0.02 0.01 0.05 -0.55 8.41 7.90 2d8rA12 HIS 92 HA -0.00 -0.07 0.39 -0.75 4.63 4.18 2d8rA12 HIS 92 HB2 0.05 -0.01 -0.46 -0.04 3.26 2.80 2d8rA12 HIS 92 HB3 0.10 0.08 0.18 -0.04 3.20 3.52 2d8rA12 HIS 92 HD2 0.03 -0.03 -0.04 -0.04 6.97 6.88 2d8rA12 HIS 92 HE1 0.03 0.00 -0.03 -0.04 7.75 7.71 2d8rA12 ILE 93 H -0.09 0.08 0.10 -0.55 8.25 7.78 2d8rA12 ILE 93 HA 0.01 0.16 0.61 -0.75 4.18 4.21 2d8rA12 ILE 93 HB -0.01 0.02 0.06 -0.04 1.89 1.92 2d8rA12 ILE 93 HG12 -0.07 -0.04 0.11 -0.04 1.49 1.44 2d8rA12 ILE 93 HG13 -0.04 0.04 0.02 -0.04 1.21 1.18 2d8rA12 ILE 93 HG23 -0.00 0.03 -0.04 -0.04 0.93 0.87 2d8rA12 ILE 93 HD13 -0.06 0.02 -0.16 -0.04 0.88 0.65 2d8rA12 SER 94 H 0.08 0.22 0.13 -0.55 8.46 8.35 2d8rA12 SER 94 HA 0.12 0.08 0.34 -0.75 4.49 4.28 2d8rA12 SER 94 HB2 0.07 0.01 -0.02 -0.04 3.95 3.96 2d8rA12 SER 94 HB3 0.10 0.01 0.11 -0.04 3.93 4.11 2d8rA12 GLY 95 H 0.04 -0.04 -0.68 -0.55 8.43 7.20 2d8rA12 GLY 95 HA2 0.02 -0.01 0.23 -0.51 4.01 3.74 2d8rA12 GLY 95 HA3 0.03 0.21 0.85 -0.51 4.01 4.60 2d8rA12 PRO 96 HA 0.01 0.02 0.42 -0.51 4.44 4.38 2d8rA12 PRO 96 HB2 0.01 0.06 -0.06 -0.04 2.28 2.25 2d8rA12 PRO 96 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 2d8rA12 PRO 96 HG2 0.02 0.03 0.00 -0.04 2.03 2.05 2d8rA12 PRO 96 HG3 0.02 0.06 0.01 -0.04 2.03 2.08 2d8rA12 PRO 96 HD2 0.03 0.08 -0.39 -0.04 3.68 3.36 2d8rA12 PRO 96 HD3 0.02 0.16 0.05 -0.04 3.65 3.84 2d8rA12 SER 97 H 0.01 0.13 0.02 -0.55 8.46 8.07 2d8rA12 SER 97 HA 0.01 0.09 0.34 -0.75 4.49 4.17 2d8rA12 SER 97 HB2 0.00 0.15 0.27 -0.04 3.95 4.34 2d8rA12 SER 97 HB3 0.00 0.01 -0.41 -0.04 3.93 3.49 2d8rA12 SER 98 H -0.00 0.22 0.08 -0.55 8.46 8.21 2d8rA12 SER 98 HA -0.01 0.03 0.32 -0.75 4.49 4.08 2d8rA12 SER 98 HB2 -0.00 0.15 -0.22 -0.04 3.95 3.83 2d8rA12 SER 98 HB3 -0.00 0.01 0.23 -0.04 3.93 4.13 2d8rA12 GLY 99 H -0.01 0.02 -0.56 -0.55 8.43 7.34 2d8rA12 GLY 99 HA2 -0.00 0.27 0.72 -0.51 4.01 4.48 2d8rA12 GLY 99 HA3 -0.00 0.08 0.07 -0.51 4.01 3.64