============================================================================= 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. TYR 19 0.840 17.915 13.494 -30.849 -99.200 -91.000 TRP 20 1.040 15.267 8.753 -24.489 -99.200 -91.000 TRP6 20 1.020 16.193 7.626 -22.635 -99.200 -91.000 TRP 28 1.040 17.777 5.127 -17.834 -99.200 -91.000 TRP6 28 1.020 19.296 6.490 -16.651 -99.200 -91.000 TYR 37 0.840 20.510 10.379 -8.346 -99.200 -91.000 HIS 43 0.900 12.981 20.931 -14.979 -99.200 -91.000 PHE 44 1.000 17.543 17.740 -14.816 -99.200 -91.000 PHE 57 1.000 25.473 13.670 -9.696 -99.200 -91.000 TYR 63 0.840 25.077 19.092 -1.565 -99.200 -91.000 HIS 84 0.900 24.771 11.263 -29.058 -99.200 -91.000 HIS 85 0.900 26.389 8.377 -33.780 -99.200 -91.000 HIS 89 0.900 37.971 17.070 -33.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d8cA16 GLY 1 HA2 0.00 -0.11 0.21 -0.51 4.01 3.60 2d8cA16 GLY 1 HA3 0.00 -0.01 0.11 -0.51 4.01 3.61 2d8cA16 SER 2 H 0.00 0.05 0.07 -0.55 8.46 8.03 2d8cA16 SER 2 HA 0.00 0.01 0.37 -0.75 4.49 4.12 2d8cA16 SER 2 HB2 0.00 -0.00 0.11 -0.04 3.95 4.02 2d8cA16 SER 2 HB3 0.00 -0.04 0.07 -0.04 3.93 3.93 2d8cA16 SER 3 H 0.00 0.13 0.16 -0.55 8.46 8.21 2d8cA16 SER 3 HA 0.00 0.14 0.94 -0.75 4.49 4.81 2d8cA16 SER 3 HB2 -0.00 -0.07 0.06 -0.04 3.95 3.89 2d8cA16 SER 3 HB3 -0.00 0.13 0.05 -0.04 3.93 4.07 2d8cA16 GLY 4 H 0.00 0.20 -0.00 -0.55 8.43 8.08 2d8cA16 GLY 4 HA2 0.00 0.02 0.26 -0.51 4.01 3.79 2d8cA16 GLY 4 HA3 -0.00 0.02 0.09 -0.51 4.01 3.61 2d8cA16 SER 5 H 0.00 0.16 0.02 -0.55 8.46 8.10 2d8cA16 SER 5 HA 0.00 0.19 0.77 -0.75 4.49 4.70 2d8cA16 SER 5 HB2 0.00 0.06 0.04 -0.04 3.95 4.02 2d8cA16 SER 5 HB3 0.00 0.00 0.02 -0.04 3.93 3.92 2d8cA16 SER 6 H 0.00 0.31 -0.03 -0.55 8.46 8.19 2d8cA16 SER 6 HA -0.00 0.05 0.26 -0.75 4.49 4.05 2d8cA16 SER 6 HB2 -0.00 0.02 0.19 -0.04 3.95 4.12 2d8cA16 SER 6 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2d8cA16 GLY 7 H -0.00 -0.03 -0.68 -0.55 8.43 7.17 2d8cA16 GLY 7 HA2 -0.00 0.16 0.64 -0.51 4.01 4.29 2d8cA16 GLY 7 HA3 -0.00 0.02 0.28 -0.51 4.01 3.79 2d8cA16 MET 8 H -0.00 0.20 0.08 -0.55 8.47 8.20 2d8cA16 MET 8 HA -0.01 0.15 0.62 -0.75 4.52 4.53 2d8cA16 MET 8 HB2 -0.01 0.09 -0.25 -0.04 2.15 1.95 2d8cA16 MET 8 HB3 -0.01 -0.03 -0.07 -0.04 2.03 1.88 2d8cA16 MET 8 HG2 -0.01 0.10 -0.21 -0.04 2.63 2.46 2d8cA16 MET 8 HG3 -0.01 0.01 0.06 -0.04 2.56 2.58 2d8cA16 MET 8 HE3 -0.02 0.02 -0.04 -0.04 2.10 2.02 2d8cA16 LEU 9 H -0.01 0.21 0.03 -0.55 8.37 8.05 2d8cA16 LEU 9 HA -0.01 -0.06 0.56 -0.75 4.35 4.09 2d8cA16 LEU 9 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 2d8cA16 LEU 9 HB3 -0.02 0.05 0.09 -0.04 1.64 1.73 2d8cA16 LEU 9 HG -0.00 -0.12 0.05 -0.04 1.64 1.53 2d8cA16 LEU 9 HD13 -0.00 0.03 0.02 -0.04 0.93 0.94 2d8cA16 LEU 9 HD23 -0.01 0.00 -0.21 -0.04 0.89 0.63 2d8cA16 SER 10 H -0.01 0.02 0.26 -0.55 8.46 8.18 2d8cA16 SER 10 HA -0.04 0.22 0.87 -0.75 4.49 4.79 2d8cA16 SER 10 HB2 -0.01 0.04 -0.09 -0.04 3.95 3.84 2d8cA16 SER 10 HB3 -0.00 -0.06 0.12 -0.04 3.93 3.95 2d8cA16 ALA 11 H 0.00 -0.05 0.17 -0.55 8.40 7.98 2d8cA16 ALA 11 HA 0.03 0.06 0.40 -0.75 4.34 4.07 2d8cA16 ALA 11 HB3 0.02 0.00 0.11 -0.04 1.41 1.50 2d8cA16 ARG 12 H 0.05 0.23 0.28 -0.55 8.46 8.46 2d8cA16 ARG 12 HA 0.04 0.07 0.69 -0.75 4.34 4.39 2d8cA16 ARG 12 HB2 -0.05 0.12 -0.29 -0.04 1.90 1.65 2d8cA16 ARG 12 HB3 -0.05 0.03 0.00 -0.04 1.80 1.73 2d8cA16 ARG 12 HG2 -0.05 -0.05 0.00 -0.04 1.67 1.53 2d8cA16 ARG 12 HG3 0.08 -0.12 0.12 -0.04 1.67 1.71 2d8cA16 ARG 12 HD2 0.02 0.10 0.15 -0.04 3.22 3.44 2d8cA16 ARG 12 HD3 -0.02 0.02 -0.03 -0.04 3.22 3.15 2d8cA16 THR 13 H 0.10 0.10 0.14 -0.55 8.28 8.07 2d8cA16 THR 13 HA 0.12 0.11 0.42 -0.75 4.39 4.28 2d8cA16 THR 13 HB 0.09 0.08 0.14 -0.04 4.32 4.59 2d8cA16 THR 13 HG23 0.17 -0.03 -0.01 -0.04 1.22 1.30 2d8cA16 MET 14 H 0.13 0.17 0.14 -0.55 8.47 8.36 2d8cA16 MET 14 HA 0.29 0.09 0.79 -0.75 4.52 4.93 2d8cA16 MET 14 HB2 0.05 0.08 0.19 -0.04 2.15 2.43 2d8cA16 MET 14 HB3 0.34 0.07 0.01 -0.04 2.03 2.41 2d8cA16 MET 14 HG2 0.19 0.06 -0.02 -0.04 2.63 2.82 2d8cA16 MET 14 HG3 0.16 -0.12 0.02 -0.04 2.56 2.58 2d8cA16 MET 14 HE3 0.06 0.03 -0.04 -0.04 2.10 2.11 2d8cA16 LYS 15 H 0.09 0.00 -0.01 -0.55 8.42 7.95 2d8cA16 LYS 15 HA 0.01 0.24 0.48 -0.75 4.32 4.30 2d8cA16 LYS 15 HB2 0.05 -0.03 0.08 -0.04 1.87 1.93 2d8cA16 LYS 15 HB3 0.08 -0.10 0.06 -0.04 1.79 1.79 2d8cA16 LYS 15 HG2 0.05 -0.01 -0.18 -0.04 1.46 1.28 2d8cA16 LYS 15 HG3 -0.01 0.15 -0.05 -0.04 1.46 1.51 2d8cA16 LYS 15 HD2 0.05 -0.04 -0.01 -0.04 1.69 1.65 2d8cA16 LYS 15 HD3 0.10 -0.06 -0.05 -0.04 1.68 1.64 2d8cA16 LYS 15 HE2 0.08 -0.01 -0.02 -0.04 2.99 3.01 2d8cA16 LYS 15 HE3 -0.07 0.11 -0.00 -0.04 2.99 2.99 2d8cA16 GLU 16 H 0.05 -0.07 -0.06 -0.55 8.60 7.97 2d8cA16 GLU 16 HA 0.24 0.25 0.70 -0.75 4.29 4.73 2d8cA16 GLU 16 HB2 0.08 -0.26 0.02 -0.04 2.09 1.89 2d8cA16 GLU 16 HB3 0.31 0.12 0.06 -0.04 1.99 2.44 2d8cA16 GLU 16 HG2 0.16 0.03 0.06 -0.04 2.34 2.55 2d8cA16 GLU 16 HG3 0.12 -0.16 0.10 -0.04 2.34 2.35 2d8cA16 VAL 17 H -0.43 0.03 -0.03 -0.55 8.24 7.26 2d8cA16 VAL 17 HA -2.96 -0.04 0.27 -0.75 4.13 0.64 2d8cA16 VAL 17 HB -0.98 0.04 -0.13 -0.04 2.12 1.00 2d8cA16 VAL 17 HG13 -0.54 0.08 -0.27 -0.04 0.97 0.20 2d8cA16 VAL 17 HG23 -1.90 -0.01 0.10 -0.04 0.95 -0.90 2d8cA16 VAL 18 H -0.53 -0.19 -0.78 -0.55 8.24 6.19 2d8cA16 VAL 18 HA -0.44 0.21 0.54 -0.75 4.13 3.68 2d8cA16 VAL 18 HB -0.60 -0.01 -0.03 -0.04 2.12 1.44 2d8cA16 VAL 18 HG13 -0.61 0.08 -0.14 -0.04 0.97 0.27 2d8cA16 VAL 18 HG23 -1.20 -0.03 -0.07 -0.04 0.95 -0.39 2d8cA16 TYR 19 H -0.29 -0.03 0.01 -0.55 8.29 7.42 2d8cA16 TYR 19 HA 0.01 0.23 0.64 -0.75 4.56 4.68 2d8cA16 TYR 19 HB2 0.08 -0.03 0.03 -0.04 3.06 3.09 2d8cA16 TYR 19 HB3 0.04 0.08 0.15 -0.04 2.98 3.21 2d8cA16 TYR 19 HD2 0.00 -0.02 0.00 -0.04 7.15 7.10 2d8cA16 TYR 19 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 2d8cA16 TRP 20 H 0.08 -0.11 -0.69 -0.55 7.97 6.70 2d8cA16 TRP 20 HA 0.03 0.10 0.31 -0.75 4.62 4.31 2d8cA16 TRP 20 HB2 -0.06 -0.10 -0.04 -0.04 3.23 3.00 2d8cA16 TRP 20 HB3 -0.01 -0.02 0.16 -0.04 3.23 3.32 2d8cA16 TRP 20 HD1 0.04 -0.01 -0.10 -0.04 7.22 7.10 2d8cA16 TRP 20 HE1 0.01 0.07 0.02 -0.04 10.20 10.26 2d8cA16 TRP 20 HE3 -0.12 -0.05 -0.03 -0.04 7.59 7.34 2d8cA16 TRP 20 HZ2 -0.06 0.19 0.11 -0.04 7.44 7.64 2d8cA16 TRP 20 HZ3 -0.58 0.06 -0.04 -0.04 7.13 6.53 2d8cA16 TRP 20 HH2 -0.39 0.07 -0.01 -0.04 7.19 6.82 2d8cA16 SER 21 H 0.14 0.05 0.21 -0.55 8.46 8.32 2d8cA16 SER 21 HA 0.10 0.37 0.93 -0.75 4.49 5.13 2d8cA16 SER 21 HB2 0.02 -0.02 0.15 -0.04 3.95 4.06 2d8cA16 SER 21 HB3 0.04 -0.15 0.14 -0.04 3.93 3.91 2d8cA16 PRO 22 HA 0.10 0.36 0.33 -0.51 4.44 4.73 2d8cA16 PRO 22 HB2 0.09 0.12 0.04 -0.04 2.28 2.49 2d8cA16 PRO 22 HB3 0.08 0.06 -0.01 -0.04 2.02 2.11 2d8cA16 PRO 22 HG2 0.05 0.02 0.05 -0.04 2.03 2.12 2d8cA16 PRO 22 HG3 0.05 0.08 0.06 -0.04 2.03 2.19 2d8cA16 PRO 22 HD2 0.05 0.06 0.25 -0.04 3.68 4.01 2d8cA16 PRO 22 HD3 0.06 0.21 0.18 -0.04 3.65 4.06 2d8cA16 LYS 23 H 0.05 -0.01 -0.29 -0.55 8.42 7.62 2d8cA16 LYS 23 HA 0.05 0.29 0.78 -0.75 4.32 4.68 2d8cA16 LYS 23 HB2 0.02 -0.05 0.06 -0.04 1.87 1.85 2d8cA16 LYS 23 HB3 0.01 0.03 0.05 -0.04 1.79 1.83 2d8cA16 LYS 23 HG2 0.04 -0.01 -0.09 -0.04 1.46 1.35 2d8cA16 LYS 23 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 2d8cA16 LYS 23 HD2 0.03 -0.02 0.06 -0.04 1.69 1.71 2d8cA16 LYS 23 HD3 0.04 0.10 0.01 -0.04 1.68 1.80 2d8cA16 LYS 23 HE2 0.03 0.02 -0.01 -0.04 2.99 2.98 2d8cA16 LYS 23 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 2d8cA16 LYS 24 H 0.02 0.04 -0.22 -0.55 8.42 7.71 2d8cA16 LYS 24 HA -0.09 0.17 0.64 -0.75 4.32 4.28 2d8cA16 LYS 24 HB2 -0.24 0.07 0.10 -0.04 1.87 1.76 2d8cA16 LYS 24 HB3 -0.11 -0.14 0.25 -0.04 1.79 1.75 2d8cA16 LYS 24 HG2 -1.32 -0.02 0.01 -0.04 1.46 0.09 2d8cA16 LYS 24 HG3 -0.73 0.04 -0.30 -0.04 1.46 0.43 2d8cA16 LYS 24 HD2 -0.30 -0.10 0.02 -0.04 1.69 1.26 2d8cA16 LYS 24 HD3 -0.45 0.06 0.01 -0.04 1.68 1.27 2d8cA16 LYS 24 HE2 -1.48 0.02 -0.05 -0.04 2.99 1.44 2d8cA16 LYS 24 HE3 -1.12 -0.02 -0.12 -0.04 2.99 1.69 2d8cA16 VAL 25 H 0.14 0.43 0.08 -0.55 8.24 8.34 2d8cA16 VAL 25 HA 0.39 -0.01 0.26 -0.75 4.13 4.01 2d8cA16 VAL 25 HB 0.20 0.26 0.02 -0.04 2.12 2.56 2d8cA16 VAL 25 HG13 0.25 -0.02 -0.21 -0.04 0.97 0.95 2d8cA16 VAL 25 HG23 0.27 -0.03 -0.12 -0.04 0.95 1.03 2d8cA16 ALA 26 H 0.13 0.09 -0.90 -0.55 8.40 7.17 2d8cA16 ALA 26 HA 0.16 0.05 0.41 -0.75 4.34 4.21 2d8cA16 ALA 26 HB3 0.08 0.05 0.00 -0.04 1.41 1.50 2d8cA16 ASP 27 H 0.06 0.31 0.02 -0.55 8.40 8.23 2d8cA16 ASP 27 HA 0.03 -0.03 0.32 -0.75 4.63 4.19 2d8cA16 ASP 27 HB2 -0.03 0.09 0.23 -0.04 2.71 2.96 2d8cA16 ASP 27 HB3 -0.01 -0.01 -0.03 -0.04 2.70 2.62 2d8cA16 TRP 28 H 0.23 0.42 -0.64 -0.55 7.97 7.44 2d8cA16 TRP 28 HA 0.01 0.03 0.34 -0.75 4.62 4.24 2d8cA16 TRP 28 HB2 0.03 -0.06 -0.03 -0.04 3.23 3.13 2d8cA16 TRP 28 HB3 0.16 0.22 -0.00 -0.04 3.23 3.56 2d8cA16 TRP 28 HD1 0.17 -0.02 -0.02 -0.04 7.22 7.31 2d8cA16 TRP 28 HE1 0.14 0.01 -0.03 -0.04 10.20 10.28 2d8cA16 TRP 28 HE3 0.13 0.12 -0.11 -0.04 7.59 7.69 2d8cA16 TRP 28 HZ2 0.05 0.24 -0.08 -0.04 7.44 7.60 2d8cA16 TRP 28 HZ3 0.01 -0.04 -0.13 -0.04 7.13 6.93 2d8cA16 TRP 28 HH2 0.00 -0.06 -0.38 -0.04 7.19 6.72 2d8cA16 LEU 29 H 0.23 0.47 -0.13 -0.55 8.37 8.40 2d8cA16 LEU 29 HA -0.38 0.04 0.35 -0.75 4.35 3.60 2d8cA16 LEU 29 HB2 0.07 0.03 0.15 -0.04 1.64 1.85 2d8cA16 LEU 29 HB3 0.04 0.13 -0.05 -0.04 1.64 1.72 2d8cA16 LEU 29 HG 0.37 0.28 0.11 -0.04 1.64 2.36 2d8cA16 LEU 29 HD13 0.16 -0.04 -0.30 -0.04 0.93 0.70 2d8cA16 LEU 29 HD23 0.21 -0.04 -0.08 -0.04 0.89 0.95 2d8cA16 LEU 30 H -0.00 0.45 -0.11 -0.55 8.37 8.16 2d8cA16 LEU 30 HA -0.04 -0.14 0.27 -0.75 4.35 3.68 2d8cA16 LEU 30 HB2 -0.01 0.13 -0.03 -0.04 1.64 1.69 2d8cA16 LEU 30 HB3 -0.02 -0.01 0.03 -0.04 1.64 1.60 2d8cA16 LEU 30 HG 0.01 0.02 -0.04 -0.04 1.64 1.58 2d8cA16 LEU 30 HD13 0.01 -0.03 -0.11 -0.04 0.93 0.75 2d8cA16 LEU 30 HD23 0.03 0.03 -0.21 -0.04 0.89 0.70 2d8cA16 GLU 31 H -0.09 0.38 -0.70 -0.55 8.60 7.64 2d8cA16 GLU 31 HA -0.06 -0.03 0.36 -0.75 4.29 3.81 2d8cA16 GLU 31 HB2 -0.03 0.18 0.14 -0.04 2.09 2.34 2d8cA16 GLU 31 HB3 -0.18 0.23 0.07 -0.04 1.99 2.07 2d8cA16 GLU 31 HG2 0.02 -0.04 -0.01 -0.04 2.34 2.26 2d8cA16 GLU 31 HG3 -0.04 -0.01 0.01 -0.04 2.34 2.26 2d8cA16 ASN 32 H -0.24 0.59 -0.44 -0.55 8.53 7.90 2d8cA16 ASN 32 HA -0.13 0.16 0.86 -0.75 4.76 4.90 2d8cA16 ASN 32 HB2 -0.40 0.02 0.06 -0.04 2.88 2.51 2d8cA16 ASN 32 HB3 -0.20 -0.06 0.14 -0.04 2.79 2.63 2d8cA16 ASN 32 HD21 -1.14 0.13 0.02 -0.04 7.03 6.00 2d8cA16 ASN 32 HD22 -0.74 -0.08 -0.05 -0.04 7.74 6.83 2d8cA16 ALA 33 H -0.09 0.53 -0.29 -0.55 8.40 8.01 2d8cA16 ALA 33 HA -0.05 0.00 0.34 -0.75 4.34 3.89 2d8cA16 ALA 33 HB3 -0.04 0.03 0.07 -0.04 1.41 1.42 2d8cA16 MET 34 H -0.07 0.25 -0.38 -0.55 8.47 7.73 2d8cA16 MET 34 HA 0.04 0.18 0.82 -0.75 4.52 4.80 2d8cA16 MET 34 HB2 -0.06 -0.05 0.02 -0.04 2.15 2.02 2d8cA16 MET 34 HB3 0.22 -0.13 0.05 -0.04 2.03 2.12 2d8cA16 MET 34 HG2 -0.05 0.20 -0.49 -0.04 2.63 2.25 2d8cA16 MET 34 HG3 -0.23 0.12 -0.30 -0.04 2.56 2.11 2d8cA16 MET 34 HE3 -0.60 0.02 -0.06 -0.04 2.10 1.41 2d8cA16 PRO 35 HA 0.01 0.09 0.38 -0.51 4.44 4.41 2d8cA16 PRO 35 HB2 -0.02 0.07 -0.03 -0.04 2.28 2.26 2d8cA16 PRO 35 HB3 -0.01 0.05 0.05 -0.04 2.02 2.07 2d8cA16 PRO 35 HG2 -0.03 0.06 -0.05 -0.04 2.03 1.97 2d8cA16 PRO 35 HG3 -0.02 0.10 -0.02 -0.04 2.03 2.04 2d8cA16 PRO 35 HD2 -0.02 0.33 -0.38 -0.04 3.68 3.56 2d8cA16 PRO 35 HD3 -0.02 0.04 -0.24 -0.04 3.65 3.38 2d8cA16 GLU 36 H -0.05 0.17 -0.38 -0.55 8.60 7.78 2d8cA16 GLU 36 HA -0.10 0.15 0.43 -0.75 4.29 4.02 2d8cA16 GLU 36 HB2 -0.36 0.05 -0.02 -0.04 2.09 1.73 2d8cA16 GLU 36 HB3 -0.15 0.07 0.07 -0.04 1.99 1.94 2d8cA16 GLU 36 HG2 -0.24 -0.12 -0.11 -0.04 2.34 1.83 2d8cA16 GLU 36 HG3 -0.34 -0.01 -0.12 -0.04 2.34 1.83 2d8cA16 TYR 37 H 0.04 0.26 -0.44 -0.55 8.29 7.59 2d8cA16 TYR 37 HA -0.02 0.17 0.66 -0.75 4.56 4.61 2d8cA16 TYR 37 HB2 0.01 0.16 -0.01 -0.04 3.06 3.18 2d8cA16 TYR 37 HB3 -0.01 0.02 -0.00 -0.04 2.98 2.95 2d8cA16 TYR 37 HD2 0.00 0.08 -0.06 -0.04 7.15 7.13 2d8cA16 TYR 37 HE2 0.19 -0.00 -0.10 -0.04 6.85 6.90 2d8cA16 CYS 38 H 0.06 0.15 -0.44 -0.55 8.50 7.72 2d8cA16 CYS 38 HA 0.08 0.08 0.26 -0.75 4.58 4.24 2d8cA16 CYS 38 HB2 0.04 -0.08 0.13 -0.04 2.97 3.03 2d8cA16 CYS 38 HB3 0.03 0.10 -0.01 -0.04 2.97 3.05 2d8cA16 GLU 39 H 0.01 0.17 -0.47 -0.55 8.60 7.77 2d8cA16 GLU 39 HA 0.03 0.06 0.40 -0.75 4.29 4.03 2d8cA16 GLU 39 HB2 -0.01 0.11 0.07 -0.04 2.09 2.23 2d8cA16 GLU 39 HB3 0.01 0.01 -0.05 -0.04 1.99 1.92 2d8cA16 GLU 39 HG2 -0.00 0.01 0.01 -0.04 2.34 2.32 2d8cA16 GLU 39 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 2d8cA16 PRO 40 HA 0.04 0.08 0.39 -0.51 4.44 4.45 2d8cA16 PRO 40 HB2 -0.20 0.03 -0.08 -0.04 2.28 1.99 2d8cA16 PRO 40 HB3 -0.02 0.00 -0.04 -0.04 2.02 1.92 2d8cA16 PRO 40 HG2 -0.00 0.17 0.06 -0.04 2.03 2.22 2d8cA16 PRO 40 HG3 0.01 0.01 0.03 -0.04 2.03 2.05 2d8cA16 PRO 40 HD2 0.01 -0.17 -0.46 -0.04 3.68 3.01 2d8cA16 PRO 40 HD3 -0.01 0.17 0.08 -0.04 3.65 3.85 2d8cA16 LEU 41 H -0.06 0.43 -0.52 -0.55 8.37 7.67 2d8cA16 LEU 41 HA -0.70 0.11 0.67 -0.75 4.35 3.68 2d8cA16 LEU 41 HB2 0.02 0.08 -0.10 -0.04 1.64 1.60 2d8cA16 LEU 41 HB3 0.02 -0.09 -0.00 -0.04 1.64 1.53 2d8cA16 LEU 41 HG -0.19 0.05 -0.10 -0.04 1.64 1.37 2d8cA16 LEU 41 HD13 0.07 -0.04 -0.13 -0.04 0.93 0.79 2d8cA16 LEU 41 HD23 -0.85 -0.01 -0.17 -0.04 0.89 -0.18 2d8cA16 GLU 42 H 0.12 0.26 -0.61 -0.55 8.60 7.83 2d8cA16 GLU 42 HA 0.13 0.03 0.44 -0.75 4.29 4.13 2d8cA16 GLU 42 HB2 0.12 -0.09 0.04 -0.04 2.09 2.11 2d8cA16 GLU 42 HB3 0.09 0.09 0.24 -0.04 1.99 2.37 2d8cA16 GLU 42 HG2 0.26 -0.01 0.05 -0.04 2.34 2.60 2d8cA16 GLU 42 HG3 0.19 -0.10 0.02 -0.04 2.34 2.41 2d8cA16 HIS 43 H 0.54 0.16 -0.23 -0.55 8.41 8.33 2d8cA16 HIS 43 HA 0.10 0.19 0.78 -0.75 4.63 4.95 2d8cA16 HIS 43 HB2 0.05 -0.03 0.14 -0.04 3.26 3.38 2d8cA16 HIS 43 HB3 0.08 -0.01 0.01 -0.04 3.20 3.24 2d8cA16 HIS 43 HD2 0.29 0.03 -0.09 -0.04 6.97 7.15 2d8cA16 HIS 43 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.65 2d8cA16 PHE 44 H 0.30 0.51 -0.76 -0.55 8.34 7.84 2d8cA16 PHE 44 HA -0.21 0.10 0.71 -0.75 4.62 4.47 2d8cA16 PHE 44 HB2 0.02 0.15 0.07 -0.04 3.15 3.35 2d8cA16 PHE 44 HB3 -0.02 -0.06 -0.16 -0.04 3.06 2.77 2d8cA16 PHE 44 HD2 -0.09 -0.14 -0.27 -0.04 7.28 6.74 2d8cA16 PHE 44 HE2 -0.00 0.01 -0.04 -0.04 7.38 7.30 2d8cA16 PHE 44 HZ -0.03 -0.02 -0.02 -0.04 7.32 7.21 2d8cA16 THR 45 H -0.13 0.15 0.13 -0.55 8.28 7.88 2d8cA16 THR 45 HA 0.10 0.22 0.64 -0.75 4.39 4.59 2d8cA16 THR 45 HB 0.00 0.08 -0.08 -0.04 4.32 4.28 2d8cA16 THR 45 HG23 0.01 0.04 -0.19 -0.04 1.22 1.04 2d8cA16 GLY 46 H 0.18 0.14 -0.10 -0.55 8.43 8.11 2d8cA16 GLY 46 HA2 -0.14 0.03 0.32 -0.51 4.01 3.71 2d8cA16 GLY 46 HA3 -0.28 -0.13 0.02 -0.51 4.01 3.11 2d8cA16 GLN 47 H -0.16 0.15 -0.38 -0.55 8.47 7.52 2d8cA16 GLN 47 HA -0.31 0.10 0.52 -0.75 4.36 3.92 2d8cA16 GLN 47 HB2 -0.26 0.16 0.18 -0.04 2.15 2.18 2d8cA16 GLN 47 HB3 -0.16 -0.07 0.09 -0.04 2.02 1.84 2d8cA16 GLN 47 HG2 -0.16 -0.01 -0.04 -0.04 2.40 2.15 2d8cA16 GLN 47 HG3 -0.18 0.02 -0.12 -0.04 2.39 2.07 2d8cA16 GLN 47 HE21 -0.26 0.02 0.03 -0.04 6.97 6.72 2d8cA16 GLN 47 HE22 -0.35 0.00 -0.02 -0.04 7.69 7.28 2d8cA16 ASP 48 H -0.13 0.13 -0.01 -0.55 8.40 7.84 2d8cA16 ASP 48 HA -0.13 0.09 0.45 -0.75 4.63 4.29 2d8cA16 ASP 48 HB2 -0.22 -0.22 0.22 -0.04 2.71 2.45 2d8cA16 ASP 48 HB3 -0.42 0.06 -0.00 -0.04 2.70 2.29 2d8cA16 LEU 49 H -0.00 0.63 -0.23 -0.55 8.37 8.22 2d8cA16 LEU 49 HA 0.17 0.02 0.28 -0.75 4.35 4.06 2d8cA16 LEU 49 HB2 0.12 -0.06 -0.16 -0.04 1.64 1.50 2d8cA16 LEU 49 HB3 -0.10 0.12 -0.00 -0.04 1.64 1.61 2d8cA16 LEU 49 HG 0.02 -0.04 -0.12 -0.04 1.64 1.46 2d8cA16 LEU 49 HD13 0.16 -0.02 -0.09 -0.04 0.93 0.94 2d8cA16 LEU 49 HD23 -0.44 0.03 -0.25 -0.04 0.89 0.18 2d8cA16 ILE 50 H -0.18 0.59 -0.15 -0.55 8.25 7.96 2d8cA16 ILE 50 HA -0.14 0.01 0.42 -0.75 4.18 3.72 2d8cA16 ILE 50 HB -0.21 -0.06 0.02 -0.04 1.89 1.59 2d8cA16 ILE 50 HG12 -0.29 0.09 0.21 -0.04 1.49 1.45 2d8cA16 ILE 50 HG13 -0.19 0.11 -0.16 -0.04 1.21 0.93 2d8cA16 ILE 50 HG23 -0.40 -0.02 0.01 -0.04 0.93 0.48 2d8cA16 ILE 50 HD13 -0.33 -0.04 -0.07 -0.04 0.88 0.40 2d8cA16 ASN 51 H -0.09 0.21 -0.65 -0.55 8.53 7.45 2d8cA16 ASN 51 HA -0.06 0.04 0.48 -0.75 4.76 4.46 2d8cA16 ASN 51 HB2 -0.07 0.09 0.18 -0.04 2.88 3.03 2d8cA16 ASN 51 HB3 -0.05 -0.11 0.17 -0.04 2.79 2.75 2d8cA16 ASN 51 HD21 -0.11 -0.10 -0.08 -0.04 7.03 6.70 2d8cA16 ASN 51 HD22 -0.13 -0.11 -0.08 -0.04 7.74 7.38 2d8cA16 LEU 52 H -0.01 0.25 -0.89 -0.55 8.37 7.17 2d8cA16 LEU 52 HA 0.01 0.02 0.64 -0.75 4.35 4.27 2d8cA16 LEU 52 HB2 0.03 0.18 0.11 -0.04 1.64 1.91 2d8cA16 LEU 52 HB3 -0.05 -0.13 -0.06 -0.04 1.64 1.36 2d8cA16 LEU 52 HG 0.09 0.19 0.05 -0.04 1.64 1.94 2d8cA16 LEU 52 HD13 -0.12 -0.06 -0.06 -0.04 0.93 0.65 2d8cA16 LEU 52 HD23 0.06 -0.02 -0.07 -0.04 0.89 0.83 2d8cA16 THR 53 H 0.05 0.16 0.23 -0.55 8.28 8.17 2d8cA16 THR 53 HA 0.13 0.27 0.88 -0.75 4.39 4.92 2d8cA16 THR 53 HB 0.07 -0.07 0.15 -0.04 4.32 4.43 2d8cA16 THR 53 HG23 0.03 0.05 -0.32 -0.04 1.22 0.93 2d8cA16 GLN 54 H 0.12 0.25 0.19 -0.55 8.47 8.48 2d8cA16 GLN 54 HA 0.19 0.14 0.42 -0.75 4.36 4.36 2d8cA16 GLN 54 HB2 0.01 0.06 0.19 -0.04 2.15 2.37 2d8cA16 GLN 54 HB3 0.06 -0.02 0.12 -0.04 2.02 2.13 2d8cA16 GLN 54 HG2 -0.05 0.11 0.14 -0.04 2.40 2.55 2d8cA16 GLN 54 HG3 -0.02 0.02 0.05 -0.04 2.39 2.39 2d8cA16 GLN 54 HE21 0.04 0.01 -0.08 -0.04 6.97 6.90 2d8cA16 GLN 54 HE22 0.03 0.01 -0.03 -0.04 7.69 7.65 2d8cA16 GLU 55 H 0.12 0.07 -0.32 -0.55 8.60 7.92 2d8cA16 GLU 55 HA 0.10 0.08 0.44 -0.75 4.29 4.16 2d8cA16 GLU 55 HB2 0.06 0.04 0.07 -0.04 2.09 2.22 2d8cA16 GLU 55 HB3 0.06 -0.03 0.09 -0.04 1.99 2.07 2d8cA16 GLU 55 HG2 0.04 0.02 -0.03 -0.04 2.34 2.34 2d8cA16 GLU 55 HG3 0.07 -0.08 -0.08 -0.04 2.34 2.20 2d8cA16 ASP 56 H 0.13 0.28 -0.22 -0.55 8.40 8.04 2d8cA16 ASP 56 HA 0.03 0.08 0.42 -0.75 4.63 4.41 2d8cA16 ASP 56 HB2 -0.06 0.09 0.21 -0.04 2.71 2.92 2d8cA16 ASP 56 HB3 -0.09 0.04 0.06 -0.04 2.70 2.67 2d8cA16 PHE 57 H 0.36 0.23 -0.37 -0.55 8.34 8.00 2d8cA16 PHE 57 HA 0.12 0.27 0.50 -0.75 4.62 4.76 2d8cA16 PHE 57 HB2 0.06 0.26 0.11 -0.04 3.15 3.54 2d8cA16 PHE 57 HB3 0.08 -0.27 -0.16 -0.04 3.06 2.66 2d8cA16 PHE 57 HD2 0.09 -0.04 -0.14 -0.04 7.28 7.15 2d8cA16 PHE 57 HE2 0.05 -0.07 -0.21 -0.04 7.38 7.11 2d8cA16 PHE 57 HZ -0.14 -0.04 -0.15 -0.04 7.32 6.95 2d8cA16 LYS 58 H 0.24 0.24 -0.12 -0.55 8.42 8.23 2d8cA16 LYS 58 HA 0.28 -0.11 0.35 -0.75 4.32 4.09 2d8cA16 LYS 58 HB2 0.11 0.19 0.09 -0.04 1.87 2.22 2d8cA16 LYS 58 HB3 0.12 -0.08 0.10 -0.04 1.79 1.89 2d8cA16 LYS 58 HG2 0.13 -0.07 0.08 -0.04 1.46 1.56 2d8cA16 LYS 58 HG3 0.13 0.06 0.20 -0.04 1.46 1.82 2d8cA16 LYS 58 HD2 0.08 -0.02 0.04 -0.04 1.69 1.74 2d8cA16 LYS 58 HD3 0.07 -0.05 0.00 -0.04 1.68 1.66 2d8cA16 LYS 58 HE2 0.06 -0.10 0.05 -0.04 2.99 2.96 2d8cA16 LYS 58 HE3 0.07 0.14 0.08 -0.04 2.99 3.24 2d8cA16 LYS 59 H 0.13 0.20 -0.82 -0.55 8.42 7.38 2d8cA16 LYS 59 HA -0.07 0.09 0.86 -0.75 4.32 4.44 2d8cA16 LYS 59 HB2 0.00 0.09 0.02 -0.04 1.87 1.93 2d8cA16 LYS 59 HB3 -0.01 -0.09 -0.01 -0.04 1.79 1.64 2d8cA16 LYS 59 HG2 0.04 -0.08 -0.09 -0.04 1.46 1.29 2d8cA16 LYS 59 HG3 0.05 0.16 0.01 -0.04 1.46 1.64 2d8cA16 LYS 59 HD2 0.01 -0.05 -0.02 -0.04 1.69 1.59 2d8cA16 LYS 59 HD3 0.02 -0.09 -0.04 -0.04 1.68 1.54 2d8cA16 LYS 59 HE2 0.03 -0.08 0.01 -0.04 2.99 2.91 2d8cA16 LYS 59 HE3 0.02 0.28 -0.05 -0.04 2.99 3.21 2d8cA16 PRO 60 HA 0.07 0.06 -0.15 -0.51 4.44 3.92 2d8cA16 PRO 60 HB2 0.02 0.00 -0.00 -0.04 2.28 2.26 2d8cA16 PRO 60 HB3 -0.00 0.04 0.04 -0.04 2.02 2.05 2d8cA16 PRO 60 HG2 -0.02 0.02 0.00 -0.04 2.03 1.99 2d8cA16 PRO 60 HG3 -0.06 0.00 0.04 -0.04 2.03 1.97 2d8cA16 PRO 60 HD2 -0.05 0.07 0.18 -0.04 3.68 3.83 2d8cA16 PRO 60 HD3 -0.18 0.13 0.13 -0.04 3.65 3.69 2d8cA16 PRO 61 HA 0.05 0.05 0.34 -0.51 4.44 4.37 2d8cA16 PRO 61 HB2 0.04 -0.02 -0.01 -0.04 2.28 2.26 2d8cA16 PRO 61 HB3 0.07 0.02 0.11 -0.04 2.02 2.18 2d8cA16 PRO 61 HG2 0.05 -0.01 0.12 -0.04 2.03 2.14 2d8cA16 PRO 61 HG3 0.19 0.07 0.12 -0.04 2.03 2.37 2d8cA16 PRO 61 HD2 0.11 0.16 0.32 -0.04 3.68 4.23 2d8cA16 PRO 61 HD3 0.11 0.07 0.20 -0.04 3.65 3.99 2d8cA16 LEU 62 H 0.00 0.24 -0.04 -0.55 8.37 8.02 2d8cA16 LEU 62 HA 0.05 -0.07 0.45 -0.75 4.35 4.02 2d8cA16 LEU 62 HB2 -0.26 0.26 0.07 -0.04 1.64 1.67 2d8cA16 LEU 62 HB3 -0.29 -0.16 -0.02 -0.04 1.64 1.12 2d8cA16 LEU 62 HG -0.14 -0.03 0.01 -0.04 1.64 1.44 2d8cA16 LEU 62 HD13 -0.32 0.02 -0.09 -0.04 0.93 0.50 2d8cA16 LEU 62 HD23 -0.07 -0.03 -0.07 -0.04 0.89 0.68 2d8cA16 TYR 63 H 0.15 0.21 0.25 -0.55 8.29 8.35 2d8cA16 TYR 63 HA 0.13 0.29 0.65 -0.75 4.56 4.87 2d8cA16 TYR 63 HB2 0.05 0.16 -0.63 -0.04 3.06 2.60 2d8cA16 TYR 63 HB3 0.03 -0.04 -0.08 -0.04 2.98 2.86 2d8cA16 TYR 63 HD2 0.05 0.19 -0.12 -0.04 7.15 7.23 2d8cA16 TYR 63 HE2 0.03 -0.02 -0.00 -0.04 6.85 6.82 2d8cA16 ARG 64 H -0.28 0.25 0.05 -0.55 8.46 7.93 2d8cA16 ARG 64 HA -0.18 -0.19 0.33 -0.75 4.34 3.55 2d8cA16 ARG 64 HB2 -0.24 0.21 0.02 -0.04 1.90 1.85 2d8cA16 ARG 64 HB3 -0.22 -0.06 0.18 -0.04 1.80 1.67 2d8cA16 ARG 64 HG2 -2.25 0.04 -0.23 -0.04 1.67 -0.81 2d8cA16 ARG 64 HG3 -0.56 0.06 -0.04 -0.04 1.67 1.10 2d8cA16 ARG 64 HD2 -0.29 -0.09 0.05 -0.04 3.22 2.85 2d8cA16 ARG 64 HD3 -0.55 -0.04 0.05 -0.04 3.22 2.64 2d8cA16 VAL 65 H 0.05 0.03 -0.49 -0.55 8.24 7.28 2d8cA16 VAL 65 HA -0.11 0.25 0.39 -0.75 4.13 3.91 2d8cA16 VAL 65 HB -0.25 -0.17 -0.06 -0.04 2.12 1.60 2d8cA16 VAL 65 HG13 -0.74 0.03 -0.16 -0.04 0.97 0.06 2d8cA16 VAL 65 HG23 0.13 0.05 -0.06 -0.04 0.95 1.03 2d8cA16 SER 66 H -0.02 -0.15 -0.25 -0.55 8.46 7.48 2d8cA16 SER 66 HA -0.07 0.37 0.77 -0.75 4.49 4.80 2d8cA16 SER 66 HB2 -0.07 0.09 -0.12 -0.04 3.95 3.81 2d8cA16 SER 66 HB3 0.04 -0.22 0.05 -0.04 3.93 3.75 2d8cA16 SER 67 H -0.07 0.36 -0.33 -0.55 8.46 7.88 2d8cA16 SER 67 HA -0.08 0.02 0.32 -0.75 4.49 4.00 2d8cA16 SER 67 HB2 -0.05 0.07 -0.04 -0.04 3.95 3.88 2d8cA16 SER 67 HB3 -0.04 0.12 -0.06 -0.04 3.93 3.91 2d8cA16 ASP 68 H -0.04 -0.26 -0.93 -0.55 8.40 6.62 2d8cA16 ASP 68 HA -0.04 0.34 0.86 -0.75 4.63 5.04 2d8cA16 ASP 68 HB2 -0.01 -0.09 0.05 -0.04 2.71 2.61 2d8cA16 ASP 68 HB3 -0.04 -0.13 0.23 -0.04 2.70 2.71 2d8cA16 ASN 69 H -0.07 0.11 -0.19 -0.55 8.53 7.84 2d8cA16 ASN 69 HA -0.06 0.03 0.24 -0.75 4.76 4.22 2d8cA16 ASN 69 HB2 -0.06 0.01 -0.18 -0.04 2.88 2.61 2d8cA16 ASN 69 HB3 -0.10 0.13 -0.02 -0.04 2.79 2.75 2d8cA16 ASN 69 HD21 0.02 0.06 0.03 -0.04 7.03 7.10 2d8cA16 ASN 69 HD22 -0.11 -0.00 0.19 -0.04 7.74 7.77 2d8cA16 GLY 70 H -0.07 -0.21 -0.58 -0.55 8.43 7.03 2d8cA16 GLY 70 HA2 -0.08 -0.10 0.20 -0.51 4.01 3.52 2d8cA16 GLY 70 HA3 -1.71 0.17 0.34 -0.51 4.01 2.30 2d8cA16 GLN 71 H -0.11 0.04 -0.06 -0.55 8.47 7.79 2d8cA16 GLN 71 HA -0.16 0.23 0.71 -0.75 4.36 4.39 2d8cA16 GLN 71 HB2 -0.09 0.17 0.05 -0.04 2.15 2.24 2d8cA16 GLN 71 HB3 -0.06 -0.11 0.18 -0.04 2.02 2.00 2d8cA16 GLN 71 HG2 -0.04 0.02 -0.04 -0.04 2.40 2.30 2d8cA16 GLN 71 HG3 -0.05 -0.03 -0.32 -0.04 2.39 1.95 2d8cA16 GLN 71 HE21 -0.06 -0.09 0.05 -0.04 6.97 6.83 2d8cA16 GLN 71 HE22 -0.04 0.03 0.00 -0.04 7.69 7.63 2d8cA16 ARG 72 H -0.02 0.09 0.10 -0.55 8.46 8.07 2d8cA16 ARG 72 HA -0.02 0.14 0.36 -0.75 4.34 4.08 2d8cA16 ARG 72 HB2 0.01 0.05 0.12 -0.04 1.90 2.05 2d8cA16 ARG 72 HB3 0.07 -0.10 0.08 -0.04 1.80 1.81 2d8cA16 ARG 72 HG2 0.01 0.02 -0.18 -0.04 1.67 1.48 2d8cA16 ARG 72 HG3 -0.01 0.02 0.04 -0.04 1.67 1.68 2d8cA16 ARG 72 HD2 0.02 -0.02 0.02 -0.04 3.22 3.19 2d8cA16 ARG 72 HD3 -0.01 0.15 0.01 -0.04 3.22 3.32 2d8cA16 LEU 73 H -0.03 -0.06 -0.40 -0.55 8.37 7.34 2d8cA16 LEU 73 HA -0.09 0.17 0.43 -0.75 4.35 4.11 2d8cA16 LEU 73 HB2 -0.89 -0.02 -0.03 -0.04 1.64 0.66 2d8cA16 LEU 73 HB3 -0.23 -0.07 -0.06 -0.04 1.64 1.23 2d8cA16 LEU 73 HG -0.01 0.07 -0.33 -0.04 1.64 1.33 2d8cA16 LEU 73 HD13 -0.11 0.02 -0.07 -0.04 0.93 0.72 2d8cA16 LEU 73 HD23 -0.68 -0.00 -0.11 -0.04 0.89 0.06 2d8cA16 LEU 74 H -0.14 0.12 -0.36 -0.55 8.37 7.44 2d8cA16 LEU 74 HA 0.08 0.07 0.31 -0.75 4.35 4.06 2d8cA16 LEU 74 HB2 -0.17 0.13 0.30 -0.04 1.64 1.86 2d8cA16 LEU 74 HB3 -0.05 -0.04 0.04 -0.04 1.64 1.54 2d8cA16 LEU 74 HG -0.57 -0.04 0.11 -0.04 1.64 1.10 2d8cA16 LEU 74 HD13 -0.28 -0.05 0.12 -0.04 0.93 0.69 2d8cA16 LEU 74 HD23 0.22 -0.05 -0.11 -0.04 0.89 0.91 2d8cA16 ASP 75 H -0.02 0.50 -0.44 -0.55 8.40 7.89 2d8cA16 ASP 75 HA 0.02 0.04 0.51 -0.75 4.63 4.45 2d8cA16 ASP 75 HB2 -0.01 0.09 0.08 -0.04 2.71 2.83 2d8cA16 ASP 75 HB3 0.01 0.08 0.00 -0.04 2.70 2.75 2d8cA16 MET 76 H 0.05 0.32 -0.18 -0.55 8.47 8.11 2d8cA16 MET 76 HA 0.14 0.03 0.43 -0.75 4.52 4.37 2d8cA16 MET 76 HB2 0.07 0.04 0.24 -0.04 2.15 2.46 2d8cA16 MET 76 HB3 0.12 -0.04 0.01 -0.04 2.03 2.08 2d8cA16 MET 76 HG2 -0.03 0.22 0.13 -0.04 2.63 2.92 2d8cA16 MET 76 HG3 -0.18 -0.04 0.01 -0.04 2.56 2.31 2d8cA16 MET 76 HE3 -0.07 -0.00 0.02 -0.04 2.10 2.00 2d8cA16 ILE 77 H 0.17 0.49 -0.31 -0.55 8.25 8.05 2d8cA16 ILE 77 HA 0.07 0.08 0.60 -0.75 4.18 4.17 2d8cA16 ILE 77 HB 0.08 0.08 0.08 -0.04 1.89 2.08 2d8cA16 ILE 77 HG12 0.20 -0.05 -0.13 -0.04 1.49 1.47 2d8cA16 ILE 77 HG13 0.26 0.16 -0.08 -0.04 1.21 1.51 2d8cA16 ILE 77 HG23 -0.07 0.04 -0.05 -0.04 0.93 0.81 2d8cA16 ILE 77 HD13 0.09 0.04 -0.12 -0.04 0.88 0.85 2d8cA16 GLU 78 H 0.06 0.54 -0.00 -0.55 8.60 8.65 2d8cA16 GLU 78 HA 0.00 0.03 0.42 -0.75 4.29 3.99 2d8cA16 GLU 78 HB2 0.02 0.23 0.29 -0.04 2.09 2.59 2d8cA16 GLU 78 HB3 0.02 0.04 0.08 -0.04 1.99 2.09 2d8cA16 GLU 78 HG2 0.00 -0.05 0.12 -0.04 2.34 2.37 2d8cA16 GLU 78 HG3 0.01 -0.00 0.11 -0.04 2.34 2.41 2d8cA16 THR 79 H 0.06 0.31 -0.60 -0.55 8.28 7.50 2d8cA16 THR 79 HA 0.02 0.03 0.48 -0.75 4.39 4.17 2d8cA16 THR 79 HB 0.07 0.03 0.06 -0.04 4.32 4.44 2d8cA16 THR 79 HG23 0.15 -0.02 -0.03 -0.04 1.22 1.28 2d8cA16 LEU 80 H 0.00 0.37 -0.21 -0.55 8.37 7.99 2d8cA16 LEU 80 HA -0.10 0.05 0.45 -0.75 4.35 3.99 2d8cA16 LEU 80 HB2 -0.23 0.16 0.18 -0.04 1.64 1.71 2d8cA16 LEU 80 HB3 -0.41 -0.07 0.07 -0.04 1.64 1.19 2d8cA16 LEU 80 HG -0.02 0.23 0.20 -0.04 1.64 2.02 2d8cA16 LEU 80 HD13 -1.34 -0.04 -0.02 -0.04 0.93 -0.51 2d8cA16 LEU 80 HD23 -0.22 -0.01 0.04 -0.04 0.89 0.66 2d8cA16 LYS 81 H -0.06 0.30 -0.43 -0.55 8.42 7.68 2d8cA16 LYS 81 HA -0.08 0.10 0.67 -0.75 4.32 4.26 2d8cA16 LYS 81 HB2 -0.04 0.10 0.19 -0.04 1.87 2.08 2d8cA16 LYS 81 HB3 -0.04 -0.02 -0.01 -0.04 1.79 1.68 2d8cA16 LYS 81 HG2 -0.07 -0.00 0.01 -0.04 1.46 1.35 2d8cA16 LYS 81 HG3 -0.14 -0.03 -0.04 -0.04 1.46 1.21 2d8cA16 LYS 81 HD2 -0.11 0.03 0.06 -0.04 1.69 1.62 2d8cA16 LYS 81 HD3 -0.09 0.15 -0.07 -0.04 1.68 1.63 2d8cA16 LYS 81 HE2 -0.02 -0.09 -0.19 -0.04 2.99 2.66 2d8cA16 LYS 81 HE3 -0.02 -0.05 0.03 -0.04 2.99 2.90 2d8cA16 MET 82 H -0.02 0.46 0.14 -0.55 8.47 8.51 2d8cA16 MET 82 HA -0.02 -0.01 0.33 -0.75 4.52 4.07 2d8cA16 MET 82 HB2 -0.01 -0.06 0.11 -0.04 2.15 2.14 2d8cA16 MET 82 HB3 -0.01 0.07 0.20 -0.04 2.03 2.25 2d8cA16 MET 82 HG2 -0.00 0.20 0.14 -0.04 2.63 2.92 2d8cA16 MET 82 HG3 -0.01 0.05 -0.36 -0.04 2.56 2.20 2d8cA16 MET 82 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 2d8cA16 GLU 83 H -0.02 0.09 -1.01 -0.55 8.60 7.11 2d8cA16 GLU 83 HA -0.04 -0.04 0.53 -0.75 4.29 3.98 2d8cA16 GLU 83 HB2 -0.02 0.20 0.08 -0.04 2.09 2.31 2d8cA16 GLU 83 HB3 -0.01 -0.19 0.02 -0.04 1.99 1.77 2d8cA16 GLU 83 HG2 -0.00 0.08 -0.01 -0.04 2.34 2.37 2d8cA16 GLU 83 HG3 0.01 -0.04 -0.03 -0.04 2.34 2.24 2d8cA16 HIS 84 H 0.04 0.21 0.11 -0.55 8.41 8.23 2d8cA16 HIS 84 HA 0.01 0.00 0.48 -0.75 4.63 4.37 2d8cA16 HIS 84 HB2 -0.11 0.22 0.28 -0.04 3.26 3.61 2d8cA16 HIS 84 HB3 -0.08 -0.01 0.15 -0.04 3.20 3.22 2d8cA16 HIS 84 HD2 -0.06 -0.03 0.23 -0.04 6.97 7.07 2d8cA16 HIS 84 HE1 -0.03 0.01 -0.07 -0.04 7.75 7.61 2d8cA16 HIS 85 H -0.96 0.08 0.12 -0.55 8.41 7.10 2d8cA16 HIS 85 HA -0.13 0.20 0.51 -0.75 4.63 4.46 2d8cA16 HIS 85 HB2 -0.36 -0.03 0.19 -0.04 3.26 3.02 2d8cA16 HIS 85 HB3 -0.14 -0.00 0.20 -0.04 3.20 3.22 2d8cA16 HIS 85 HD2 -0.42 -0.02 0.08 -0.04 6.97 6.55 2d8cA16 HIS 85 HE1 -0.06 -0.02 0.01 -0.04 7.75 7.63 2d8cA16 MET 86 H 0.06 0.78 -0.73 -0.55 8.47 8.04 2d8cA16 MET 86 HA 0.11 0.06 0.44 -0.75 4.52 4.37 2d8cA16 MET 86 HB2 0.04 0.16 -0.06 -0.04 2.15 2.24 2d8cA16 MET 86 HB3 0.02 -0.05 0.13 -0.04 2.03 2.09 2d8cA16 MET 86 HG2 0.17 -0.00 -0.15 -0.04 2.63 2.61 2d8cA16 MET 86 HG3 -0.02 -0.00 -0.05 -0.04 2.56 2.45 2d8cA16 MET 86 HE3 -0.39 0.00 -0.07 -0.04 2.10 1.60 2d8cA16 GLU 87 H 0.02 0.42 -0.89 -0.55 8.60 7.60 2d8cA16 GLU 87 HA -0.03 0.18 0.87 -0.75 4.29 4.55 2d8cA16 GLU 87 HB2 -0.04 0.06 -0.09 -0.04 2.09 1.98 2d8cA16 GLU 87 HB3 -0.04 -0.01 0.10 -0.04 1.99 2.01 2d8cA16 GLU 87 HG2 -0.05 -0.02 0.02 -0.04 2.34 2.25 2d8cA16 GLU 87 HG3 -0.07 -0.03 -0.10 -0.04 2.34 2.10 2d8cA16 ALA 88 H -0.03 0.32 -0.13 -0.55 8.40 8.02 2d8cA16 ALA 88 HA -0.24 0.10 0.64 -0.75 4.34 4.08 2d8cA16 ALA 88 HB3 -0.03 0.04 -0.11 -0.04 1.41 1.26 2d8cA16 HIS 89 H -0.68 0.16 0.08 -0.55 8.41 7.43 2d8cA16 HIS 89 HA 0.00 0.03 0.52 -0.75 4.63 4.43 2d8cA16 HIS 89 HB2 0.00 0.03 -0.02 -0.04 3.26 3.23 2d8cA16 HIS 89 HB3 0.00 0.02 0.05 -0.04 3.20 3.23 2d8cA16 HIS 89 HD2 0.00 0.01 0.02 -0.04 6.97 6.96 2d8cA16 HIS 89 HE1 0.00 0.01 0.05 -0.04 7.75 7.77 2d8cA16 LYS 90 H 0.07 0.09 0.13 -0.55 8.42 8.16 2d8cA16 LYS 90 HA 0.06 0.21 0.87 -0.75 4.32 4.71 2d8cA16 LYS 90 HB2 0.04 0.05 -0.11 -0.04 1.87 1.80 2d8cA16 LYS 90 HB3 0.03 0.02 0.05 -0.04 1.79 1.85 2d8cA16 LYS 90 HG2 0.01 0.01 -0.06 -0.04 1.46 1.39 2d8cA16 LYS 90 HG3 0.01 0.01 -0.25 -0.04 1.46 1.19 2d8cA16 LYS 90 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.56 2d8cA16 LYS 90 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 2d8cA16 LYS 90 HE2 0.00 0.00 -0.10 -0.04 2.99 2.86 2d8cA16 LYS 90 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2d8cA16 ASN 91 H 0.03 0.16 0.09 -0.55 8.53 8.25 2d8cA16 ASN 91 HA 0.01 0.24 0.92 -0.75 4.76 5.18 2d8cA16 ASN 91 HB2 0.01 0.04 0.04 -0.04 2.88 2.93 2d8cA16 ASN 91 HB3 0.01 0.02 -0.03 -0.04 2.79 2.75 2d8cA16 ASN 91 HD21 0.01 0.02 0.03 -0.04 7.03 7.05 2d8cA16 ASN 91 HD22 0.01 0.02 0.07 -0.04 7.74 7.80 2d8cA16 SER 92 H 0.02 0.23 -0.11 -0.55 8.46 8.05 2d8cA16 SER 92 HA 0.02 -0.00 0.39 -0.75 4.49 4.15 2d8cA16 SER 92 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 2d8cA16 SER 92 HB3 0.02 -0.03 0.07 -0.04 3.93 3.95 2d8cA16 GLY 93 H 0.01 0.17 0.37 -0.55 8.43 8.44 2d8cA16 GLY 93 HA2 0.01 0.12 0.57 -0.51 4.01 4.20 2d8cA16 GLY 93 HA3 0.01 0.04 0.36 -0.51 4.01 3.90 2d8cA16 PRO 94 HA 0.01 0.07 0.45 -0.51 4.44 4.46 2d8cA16 PRO 94 HB2 0.01 0.04 0.14 -0.04 2.28 2.42 2d8cA16 PRO 94 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2d8cA16 PRO 94 HG2 0.01 0.02 0.14 -0.04 2.03 2.16 2d8cA16 PRO 94 HG3 0.01 0.02 0.10 -0.04 2.03 2.13 2d8cA16 PRO 94 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2d8cA16 PRO 94 HD3 0.01 0.13 0.18 -0.04 3.65 3.92 2d8cA16 SER 95 H 0.01 0.28 0.29 -0.55 8.46 8.49 2d8cA16 SER 95 HA 0.01 0.05 0.41 -0.75 4.49 4.20 2d8cA16 SER 95 HB2 0.01 0.02 0.07 -0.04 3.95 4.01 2d8cA16 SER 95 HB3 0.01 -0.02 0.09 -0.04 3.93 3.97 2d8cA16 SER 96 H 0.00 0.24 0.20 -0.55 8.46 8.35 2d8cA16 SER 96 HA 0.00 0.09 0.66 -0.75 4.49 4.49 2d8cA16 SER 96 HB2 0.00 0.14 -0.18 -0.04 3.95 3.86 2d8cA16 SER 96 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 2d8cA16 GLY 97 H 0.00 0.13 0.04 -0.55 8.43 8.06 2d8cA16 GLY 97 HA2 0.00 0.11 0.21 -0.51 4.01 3.81 2d8cA16 GLY 97 HA3 0.00 0.13 0.26 -0.51 4.01 3.89