============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 23 0.840 -12.543 -2.075 -5.046 -99.200 -91.000 TYR 30 0.840 -2.124 -0.429 -2.535 -99.200 -91.000 HIS 32 0.900 0.801 -8.498 4.526 -99.200 -91.000 TYR 36 0.840 7.930 -7.524 3.930 -99.200 -91.000 PHE 37 1.000 8.072 0.001 -0.316 -99.200 -91.000 HIS 39 0.900 12.139 -4.787 9.512 -99.200 -91.000 TYR 43 0.840 14.590 -3.845 11.462 -99.200 -91.000 HIS 46 0.900 17.774 1.568 0.860 -99.200 -91.000 TYR 61 0.840 3.249 2.628 -2.052 -99.200 -91.000 TYR 71 0.840 -14.260 1.145 -0.970 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k3wA12 THR 3 H -0.03 0.16 0.07 -0.55 8.28 7.93 2k3wA12 THR 3 HA -0.03 -0.13 0.22 -0.75 4.39 3.69 2k3wA12 THR 3 HB -0.07 0.01 0.02 -0.04 4.32 4.24 2k3wA12 THR 3 HG23 -0.09 0.03 -0.13 -0.04 1.22 0.99 2k3wA12 SER 4 H -0.02 0.08 0.09 -0.55 8.46 8.07 2k3wA12 SER 4 HA 0.02 0.21 0.49 -0.75 4.49 4.45 2k3wA12 SER 4 HB2 0.05 0.05 0.16 -0.04 3.95 4.17 2k3wA12 SER 4 HB3 0.02 0.12 0.15 -0.04 3.93 4.18 2k3wA12 THR 5 H 0.06 0.22 0.18 -0.55 8.28 8.20 2k3wA12 THR 5 HA 0.06 0.15 0.40 -0.75 4.39 4.25 2k3wA12 THR 5 HB 0.15 -0.07 0.09 -0.04 4.32 4.45 2k3wA12 THR 5 HG23 0.21 0.01 -0.06 -0.04 1.22 1.34 2k3wA12 LEU 6 H 0.08 0.08 -0.10 -0.55 8.37 7.88 2k3wA12 LEU 6 HA -0.08 0.14 0.39 -0.75 4.35 4.05 2k3wA12 LEU 6 HB2 0.19 0.00 0.10 -0.04 1.64 1.89 2k3wA12 LEU 6 HB3 0.08 0.02 -0.02 -0.04 1.64 1.68 2k3wA12 LEU 6 HG -0.00 0.02 -0.01 -0.04 1.64 1.61 2k3wA12 LEU 6 HD13 0.13 0.01 -0.08 -0.04 0.93 0.95 2k3wA12 LEU 6 HD23 0.11 0.00 0.01 -0.04 0.89 0.97 2k3wA12 GLN 7 H -0.02 0.01 -0.31 -0.55 8.47 7.61 2k3wA12 GLN 7 HA -0.04 0.09 0.35 -0.75 4.36 4.01 2k3wA12 GLN 7 HB2 -0.01 -0.02 0.09 -0.04 2.15 2.16 2k3wA12 GLN 7 HB3 -0.05 0.07 0.06 -0.04 2.02 2.05 2k3wA12 GLN 7 HG2 -0.04 0.01 -0.01 -0.04 2.40 2.32 2k3wA12 GLN 7 HG3 -0.07 0.03 -0.23 -0.04 2.39 2.09 2k3wA12 GLN 7 HE21 -0.05 -0.04 0.04 -0.04 6.97 6.88 2k3wA12 GLN 7 HE22 -0.01 0.04 0.01 -0.04 7.69 7.68 2k3wA12 LYS 8 H -0.16 0.53 -0.28 -0.55 8.42 7.96 2k3wA12 LYS 8 HA -0.24 0.04 0.38 -0.75 4.32 3.75 2k3wA12 LYS 8 HB2 -0.28 0.12 0.01 -0.04 1.87 1.68 2k3wA12 LYS 8 HB3 -0.65 0.07 0.01 -0.04 1.79 1.17 2k3wA12 LYS 8 HG2 -0.67 -0.03 -0.06 -0.04 1.46 0.65 2k3wA12 LYS 8 HG3 -0.32 -0.02 0.01 -0.04 1.46 1.09 2k3wA12 LYS 8 HD2 -0.29 0.04 -0.05 -0.04 1.69 1.35 2k3wA12 LYS 8 HD3 -1.05 0.01 -0.05 -0.04 1.68 0.55 2k3wA12 LYS 8 HE2 -0.21 -0.01 -0.03 -0.04 2.99 2.70 2k3wA12 LYS 8 HE3 -0.14 0.02 -0.03 -0.04 2.99 2.80 2k3wA12 ALA 9 H -0.35 0.48 -0.25 -0.55 8.40 7.73 2k3wA12 ALA 9 HA -0.40 0.02 0.43 -0.75 4.34 3.64 2k3wA12 ALA 9 HB3 -1.42 0.10 0.07 -0.04 1.41 0.12 2k3wA12 ILE 10 H -0.26 0.53 -0.24 -0.55 8.25 7.72 2k3wA12 ILE 10 HA 0.19 0.01 0.40 -0.75 4.18 4.02 2k3wA12 ILE 10 HB -0.02 0.14 0.14 -0.04 1.89 2.11 2k3wA12 ILE 10 HG12 0.28 -0.03 0.01 -0.04 1.49 1.71 2k3wA12 ILE 10 HG13 0.13 0.12 0.07 -0.04 1.21 1.48 2k3wA12 ILE 10 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.84 2k3wA12 ILE 10 HD13 0.08 -0.03 -0.06 -0.04 0.88 0.83 2k3wA12 ASP 11 H -0.13 0.49 -0.18 -0.55 8.40 8.03 2k3wA12 ASP 11 HA -0.07 0.01 0.44 -0.75 4.63 4.26 2k3wA12 ASP 11 HB2 -0.11 0.07 0.14 -0.04 2.71 2.77 2k3wA12 ASP 11 HB3 -0.16 0.09 0.13 -0.04 2.70 2.72 2k3wA12 LEU 12 H -0.18 0.64 -0.10 -0.55 8.37 8.18 2k3wA12 LEU 12 HA -0.12 0.02 0.43 -0.75 4.35 3.93 2k3wA12 LEU 12 HB2 -0.10 0.09 0.19 -0.04 1.64 1.78 2k3wA12 LEU 12 HB3 -0.04 0.01 0.07 -0.04 1.64 1.64 2k3wA12 LEU 12 HG -0.25 0.14 0.07 -0.04 1.64 1.56 2k3wA12 LEU 12 HD13 -0.24 -0.03 -0.22 -0.04 0.93 0.40 2k3wA12 LEU 12 HD23 -0.15 -0.01 -0.01 -0.04 0.89 0.68 2k3wA12 VAL 13 H -0.09 0.53 -0.10 -0.55 8.24 8.03 2k3wA12 VAL 13 HA -0.30 0.04 0.41 -0.75 4.13 3.52 2k3wA12 VAL 13 HB -0.20 0.01 0.10 -0.04 2.12 1.99 2k3wA12 VAL 13 HG13 0.03 0.04 0.09 -0.04 0.97 1.09 2k3wA12 VAL 13 HG23 -0.53 -0.01 -0.05 -0.04 0.95 0.32 2k3wA12 THR 14 H -0.07 0.57 -0.22 -0.55 8.28 8.01 2k3wA12 THR 14 HA -0.03 0.00 0.39 -0.75 4.39 4.00 2k3wA12 THR 14 HB -0.05 0.14 0.24 -0.04 4.32 4.61 2k3wA12 THR 14 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.06 2k3wA12 LYS 15 H -0.09 0.54 -0.14 -0.55 8.42 8.18 2k3wA12 LYS 15 HA -0.06 0.02 0.43 -0.75 4.32 3.96 2k3wA12 LYS 15 HB2 -0.07 0.04 0.13 -0.04 1.87 1.93 2k3wA12 LYS 15 HB3 -0.09 0.12 0.12 -0.04 1.79 1.90 2k3wA12 LYS 15 HG2 -0.06 -0.02 -0.15 -0.04 1.46 1.18 2k3wA12 LYS 15 HG3 -0.05 -0.04 0.05 -0.04 1.46 1.38 2k3wA12 LYS 15 HD2 -0.05 -0.02 -0.02 -0.04 1.69 1.56 2k3wA12 LYS 15 HD3 -0.05 -0.00 0.00 -0.04 1.68 1.59 2k3wA12 LYS 15 HE2 -0.08 0.04 0.00 -0.04 2.99 2.91 2k3wA12 LYS 15 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 2k3wA12 ALA 16 H -0.20 0.46 -0.29 -0.55 8.40 7.83 2k3wA12 ALA 16 HA -0.22 -0.03 0.39 -0.75 4.34 3.72 2k3wA12 ALA 16 HB3 -0.84 0.11 0.11 -0.04 1.41 0.74 2k3wA12 THR 17 H -0.15 0.62 -0.26 -0.55 8.28 7.93 2k3wA12 THR 17 HA 0.12 -0.00 0.44 -0.75 4.39 4.19 2k3wA12 THR 17 HB 0.08 -0.06 0.04 -0.04 4.32 4.34 2k3wA12 THR 17 HG23 0.13 0.03 0.02 -0.04 1.22 1.36 2k3wA12 GLU 18 H -0.03 0.44 -0.19 -0.55 8.60 8.27 2k3wA12 GLU 18 HA 0.01 0.03 0.44 -0.75 4.29 4.02 2k3wA12 GLU 18 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 2k3wA12 GLU 18 HB3 -0.02 0.09 0.19 -0.04 1.99 2.20 2k3wA12 GLU 18 HG2 -0.03 0.21 0.07 -0.04 2.34 2.54 2k3wA12 GLU 18 HG3 -0.02 -0.06 -0.30 -0.04 2.34 1.92 2k3wA12 GLU 19 H -0.03 0.60 -0.18 -0.55 8.60 8.44 2k3wA12 GLU 19 HA -0.02 0.05 0.44 -0.75 4.29 4.01 2k3wA12 GLU 19 HB2 -0.03 0.14 0.12 -0.04 2.09 2.29 2k3wA12 GLU 19 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.87 2k3wA12 GLU 19 HG2 -0.04 0.12 -0.04 -0.04 2.34 2.35 2k3wA12 GLU 19 HG3 -0.03 -0.03 -0.16 -0.04 2.34 2.07 2k3wA12 ASP 20 H 0.06 0.68 -0.09 -0.55 8.40 8.50 2k3wA12 ASP 20 HA 0.21 -0.04 0.18 -0.75 4.63 4.23 2k3wA12 ASP 20 HB2 0.32 0.07 0.10 -0.04 2.71 3.16 2k3wA12 ASP 20 HB3 0.19 0.11 0.12 -0.04 2.70 3.08 2k3wA12 LYS 21 H 0.07 0.51 -0.29 -0.55 8.42 8.16 2k3wA12 LYS 21 HA 0.08 0.05 0.47 -0.75 4.32 4.16 2k3wA12 LYS 21 HB2 0.04 0.13 0.16 -0.04 1.87 2.16 2k3wA12 LYS 21 HB3 0.04 -0.04 0.03 -0.04 1.79 1.78 2k3wA12 LYS 21 HG2 0.06 -0.04 0.04 -0.04 1.46 1.48 2k3wA12 LYS 21 HG3 0.07 0.08 0.07 -0.04 1.46 1.64 2k3wA12 LYS 21 HD2 0.03 -0.02 0.01 -0.04 1.69 1.67 2k3wA12 LYS 21 HD3 0.04 -0.04 -0.00 -0.04 1.68 1.64 2k3wA12 LYS 21 HE2 0.05 -0.04 -0.07 -0.04 2.99 2.89 2k3wA12 LYS 21 HE3 0.04 0.10 -0.13 -0.04 2.99 2.96 2k3wA12 ALA 22 H 0.02 0.39 -0.30 -0.55 8.40 7.96 2k3wA12 ALA 22 HA -0.01 0.05 0.43 -0.75 4.34 4.06 2k3wA12 ALA 22 HB3 -0.02 0.00 0.16 -0.04 1.41 1.51 2k3wA12 LYS 23 H 0.00 0.23 -1.32 -0.55 8.42 6.78 2k3wA12 LYS 23 HA -0.17 0.07 0.28 -0.75 4.32 3.74 2k3wA12 LYS 23 HB2 -0.13 0.18 0.21 -0.04 1.87 2.08 2k3wA12 LYS 23 HB3 -0.18 -0.09 0.21 -0.04 1.79 1.69 2k3wA12 LYS 23 HG2 -0.01 0.05 -0.43 -0.04 1.46 1.04 2k3wA12 LYS 23 HG3 0.00 -0.06 -0.05 -0.04 1.46 1.31 2k3wA12 LYS 23 HD2 0.17 -0.08 0.06 -0.04 1.69 1.80 2k3wA12 LYS 23 HD3 0.11 0.15 0.06 -0.04 1.68 1.96 2k3wA12 LYS 23 HE2 0.05 0.07 0.05 -0.04 2.99 3.11 2k3wA12 LYS 23 HE3 0.05 -0.06 0.02 -0.04 2.99 2.96 2k3wA12 ASN 24 H -0.12 0.75 -0.33 -0.55 8.53 8.28 2k3wA12 ASN 24 HA -0.23 0.14 0.71 -0.75 4.76 4.63 2k3wA12 ASN 24 HB2 -0.05 0.20 0.11 -0.04 2.88 3.09 2k3wA12 ASN 24 HB3 -0.04 -0.28 0.15 -0.04 2.79 2.58 2k3wA12 ASN 24 HD21 -0.03 -0.10 0.02 -0.04 7.03 6.89 2k3wA12 ASN 24 HD22 -0.04 0.05 0.01 -0.04 7.74 7.72 2k3wA12 TYR 25 H -0.85 0.50 -0.24 -0.55 8.29 7.15 2k3wA12 TYR 25 HA 0.12 0.06 0.31 -0.75 4.56 4.30 2k3wA12 TYR 25 HB2 0.08 0.01 0.04 -0.04 3.06 3.15 2k3wA12 TYR 25 HB3 0.12 0.03 0.04 -0.04 2.98 3.13 2k3wA12 TYR 25 HD2 0.19 -0.03 -0.02 -0.04 7.15 7.25 2k3wA12 TYR 25 HE2 0.09 0.04 0.04 -0.04 6.85 6.99 2k3wA12 GLU 26 H 0.08 0.16 -0.16 -0.55 8.60 8.12 2k3wA12 GLU 26 HA 0.07 0.12 0.37 -0.75 4.29 4.09 2k3wA12 GLU 26 HB2 0.02 -0.05 0.09 -0.04 2.09 2.12 2k3wA12 GLU 26 HB3 0.03 0.04 -0.04 -0.04 1.99 1.98 2k3wA12 GLU 26 HG2 0.03 0.04 0.01 -0.04 2.34 2.39 2k3wA12 GLU 26 HG3 0.07 -0.01 0.04 -0.04 2.34 2.39 2k3wA12 GLU 27 H 0.02 0.09 -0.21 -0.55 8.60 7.95 2k3wA12 GLU 27 HA 0.02 0.07 0.39 -0.75 4.29 4.02 2k3wA12 GLU 27 HB2 -0.01 -0.01 0.09 -0.04 2.09 2.12 2k3wA12 GLU 27 HB3 -0.01 0.06 0.00 -0.04 1.99 2.00 2k3wA12 GLU 27 HG2 -0.02 0.03 -0.02 -0.04 2.34 2.29 2k3wA12 GLU 27 HG3 -0.01 -0.03 0.00 -0.04 2.34 2.27 2k3wA12 ALA 28 H 0.06 0.80 -0.13 -0.55 8.40 8.59 2k3wA12 ALA 28 HA -0.05 -0.03 0.47 -0.75 4.34 3.98 2k3wA12 ALA 28 HB3 0.20 0.02 -0.01 -0.04 1.41 1.57 2k3wA12 LEU 29 H 0.16 0.71 -0.24 -0.55 8.37 8.47 2k3wA12 LEU 29 HA 0.30 -0.02 0.40 -0.75 4.35 4.28 2k3wA12 LEU 29 HB2 0.11 0.02 0.12 -0.04 1.64 1.85 2k3wA12 LEU 29 HB3 0.09 0.13 0.21 -0.04 1.64 2.03 2k3wA12 LEU 29 HG 0.06 -0.06 -0.38 -0.04 1.64 1.22 2k3wA12 LEU 29 HD13 0.05 -0.02 0.13 -0.04 0.93 1.05 2k3wA12 LEU 29 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 2k3wA12 ARG 30 H 0.08 0.56 -0.09 -0.55 8.46 8.46 2k3wA12 ARG 30 HA 0.06 0.02 0.43 -0.75 4.34 4.09 2k3wA12 ARG 30 HB2 0.13 -0.04 0.08 -0.04 1.90 2.02 2k3wA12 ARG 30 HB3 0.07 0.10 0.15 -0.04 1.80 2.09 2k3wA12 ARG 30 HG2 0.06 0.32 0.20 -0.04 1.67 2.21 2k3wA12 ARG 30 HG3 0.12 -0.06 -0.20 -0.04 1.67 1.49 2k3wA12 ARG 30 HD2 0.04 0.01 0.02 -0.04 3.22 3.25 2k3wA12 ARG 30 HD3 0.03 -0.03 0.03 -0.04 3.22 3.20 2k3wA12 LEU 31 H 0.05 0.51 -0.26 -0.55 8.37 8.12 2k3wA12 LEU 31 HA 0.09 -0.02 0.43 -0.75 4.35 4.10 2k3wA12 LEU 31 HB2 -0.17 0.12 0.19 -0.04 1.64 1.73 2k3wA12 LEU 31 HB3 -0.13 0.14 0.09 -0.04 1.64 1.70 2k3wA12 LEU 31 HG -0.01 0.18 0.10 -0.04 1.64 1.87 2k3wA12 LEU 31 HD13 -0.08 -0.04 -0.19 -0.04 0.93 0.58 2k3wA12 LEU 31 HD23 -0.04 -0.02 0.01 -0.04 0.89 0.79 2k3wA12 TYR 32 H 0.07 0.60 -0.16 -0.55 8.29 8.24 2k3wA12 TYR 32 HA 0.01 -0.04 0.39 -0.75 4.56 4.17 2k3wA12 TYR 32 HB2 0.06 0.17 0.25 -0.04 3.06 3.50 2k3wA12 TYR 32 HB3 0.09 -0.02 -0.05 -0.04 2.98 2.96 2k3wA12 TYR 32 HD2 0.05 -0.05 -0.17 -0.04 7.15 6.94 2k3wA12 TYR 32 HE2 0.12 -0.03 -0.08 -0.04 6.85 6.83 2k3wA12 GLN 33 H 0.15 0.62 -0.10 -0.55 8.47 8.60 2k3wA12 GLN 33 HA 0.09 0.00 0.39 -0.75 4.36 4.09 2k3wA12 GLN 33 HB2 -0.07 0.12 0.15 -0.04 2.15 2.31 2k3wA12 GLN 33 HB3 -0.06 -0.05 0.02 -0.04 2.02 1.89 2k3wA12 GLN 33 HG2 0.04 -0.05 0.02 -0.04 2.40 2.36 2k3wA12 GLN 33 HG3 0.08 0.19 0.10 -0.04 2.39 2.72 2k3wA12 GLN 33 HE21 0.01 -0.00 -0.05 -0.04 6.97 6.88 2k3wA12 GLN 33 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.61 2k3wA12 HIS 34 H 0.08 0.58 -0.17 -0.55 8.41 8.35 2k3wA12 HIS 34 HA 0.06 0.01 0.41 -0.75 4.63 4.35 2k3wA12 HIS 34 HB2 0.04 0.15 0.22 -0.04 3.26 3.64 2k3wA12 HIS 34 HB3 0.13 -0.06 -0.01 -0.04 3.20 3.21 2k3wA12 HIS 34 HD2 0.04 -0.05 0.02 -0.04 6.97 6.94 2k3wA12 HIS 34 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.69 2k3wA12 ALA 35 H 0.16 0.75 -0.10 -0.55 8.40 8.66 2k3wA12 ALA 35 HA 0.09 -0.05 0.43 -0.75 4.34 4.06 2k3wA12 ALA 35 HB3 0.06 0.10 0.11 -0.04 1.41 1.63 2k3wA12 VAL 36 H 0.23 0.61 -0.22 -0.55 8.24 8.30 2k3wA12 VAL 36 HA 0.47 -0.05 0.41 -0.75 4.13 4.20 2k3wA12 VAL 36 HB 0.16 0.20 0.18 -0.04 2.12 2.63 2k3wA12 VAL 36 HG13 0.15 -0.03 -0.08 -0.04 0.97 0.97 2k3wA12 VAL 36 HG23 0.29 0.00 0.06 -0.04 0.95 1.25 2k3wA12 GLU 37 H 0.12 0.57 -0.18 -0.55 8.60 8.56 2k3wA12 GLU 37 HA 0.05 -0.01 0.40 -0.75 4.29 3.97 2k3wA12 GLU 37 HB2 -0.03 0.13 0.19 -0.04 2.09 2.34 2k3wA12 GLU 37 HB3 -0.18 0.06 0.13 -0.04 1.99 1.96 2k3wA12 GLU 37 HG2 -0.15 0.00 0.00 -0.04 2.34 2.15 2k3wA12 GLU 37 HG3 -0.13 -0.07 -0.01 -0.04 2.34 2.10 2k3wA12 TYR 38 H 0.13 0.58 -0.12 -0.55 8.29 8.33 2k3wA12 TYR 38 HA -0.02 0.01 0.42 -0.75 4.56 4.21 2k3wA12 TYR 38 HB2 -0.21 0.13 0.18 -0.04 3.06 3.13 2k3wA12 TYR 38 HB3 -0.21 0.03 0.05 -0.04 2.98 2.82 2k3wA12 TYR 38 HD2 -0.07 0.08 -0.04 -0.04 7.15 7.08 2k3wA12 TYR 38 HE2 -0.08 -0.00 -0.04 -0.04 6.85 6.69 2k3wA12 PHE 39 H 0.19 0.64 -0.14 -0.55 8.34 8.47 2k3wA12 PHE 39 HA 0.13 -0.06 0.41 -0.75 4.62 4.34 2k3wA12 PHE 39 HB2 0.14 0.17 0.25 -0.04 3.15 3.67 2k3wA12 PHE 39 HB3 0.12 -0.05 0.01 -0.04 3.06 3.10 2k3wA12 PHE 39 HD2 0.09 -0.02 -0.19 -0.04 7.28 7.12 2k3wA12 PHE 39 HE2 -0.06 0.00 -0.09 -0.04 7.38 7.20 2k3wA12 PHE 39 HZ 0.02 -0.01 -0.20 -0.04 7.32 7.09 2k3wA12 LEU 40 H 0.25 0.81 -0.00 -0.55 8.37 8.89 2k3wA12 LEU 40 HA 0.16 -0.01 0.41 -0.75 4.35 4.15 2k3wA12 LEU 40 HB2 0.13 0.13 0.17 -0.04 1.64 2.03 2k3wA12 LEU 40 HB3 0.11 -0.04 0.03 -0.04 1.64 1.70 2k3wA12 LEU 40 HG 0.18 0.12 0.10 -0.04 1.64 1.99 2k3wA12 LEU 40 HD13 0.09 -0.01 -0.06 -0.04 0.93 0.91 2k3wA12 LEU 40 HD23 0.09 -0.02 -0.02 -0.04 0.89 0.90 2k3wA12 HIS 41 H 0.19 0.68 -0.15 -0.55 8.41 8.59 2k3wA12 HIS 41 HA 0.18 0.02 0.38 -0.75 4.63 4.46 2k3wA12 HIS 41 HB2 -0.12 0.17 0.13 -0.04 3.26 3.41 2k3wA12 HIS 41 HB3 -0.09 0.02 0.06 -0.04 3.20 3.14 2k3wA12 HIS 41 HD2 -0.17 0.01 0.01 -0.04 6.97 6.78 2k3wA12 HIS 41 HE1 -1.38 0.01 0.02 -0.04 7.75 6.36 2k3wA12 ALA 42 H 0.20 0.42 -0.57 -0.55 8.40 7.91 2k3wA12 ALA 42 HA 0.21 -0.00 0.53 -0.75 4.34 4.33 2k3wA12 ALA 42 HB3 0.19 0.04 0.08 -0.04 1.41 1.68 2k3wA12 ILE 43 H 0.18 0.57 0.02 -0.55 8.25 8.47 2k3wA12 ILE 43 HA 0.21 -0.12 0.36 -0.75 4.18 3.87 2k3wA12 ILE 43 HB 0.09 -0.01 0.00 -0.04 1.89 1.93 2k3wA12 ILE 43 HG12 0.15 0.19 0.30 -0.04 1.49 2.09 2k3wA12 ILE 43 HG13 0.10 0.11 0.08 -0.04 1.21 1.46 2k3wA12 ILE 43 HG23 0.11 -0.00 0.06 -0.04 0.93 1.06 2k3wA12 ILE 43 HD13 0.08 -0.03 -0.01 -0.04 0.88 0.88 2k3wA12 LYS 44 H 0.11 0.29 -0.43 -0.55 8.42 7.84 2k3wA12 LYS 44 HA -0.03 0.10 0.57 -0.75 4.32 4.21 2k3wA12 LYS 44 HB2 -0.03 0.03 0.01 -0.04 1.87 1.84 2k3wA12 LYS 44 HB3 -0.13 -0.02 0.02 -0.04 1.79 1.62 2k3wA12 LYS 44 HG2 0.03 -0.09 -0.07 -0.04 1.46 1.30 2k3wA12 LYS 44 HG3 0.08 0.49 0.14 -0.04 1.46 2.13 2k3wA12 LYS 44 HD2 0.07 -0.02 -0.06 -0.04 1.69 1.64 2k3wA12 LYS 44 HD3 0.00 -0.02 -0.03 -0.04 1.68 1.59 2k3wA12 LYS 44 HE2 0.08 0.03 -0.06 -0.04 2.99 3.01 2k3wA12 LYS 44 HE3 0.06 -0.03 -0.06 -0.04 2.99 2.93 2k3wA12 TYR 45 H 0.21 0.40 -0.03 -0.55 8.29 8.32 2k3wA12 TYR 45 HA -0.07 0.10 0.63 -0.75 4.56 4.47 2k3wA12 TYR 45 HB2 -0.05 0.18 0.22 -0.04 3.06 3.36 2k3wA12 TYR 45 HB3 0.01 -0.08 0.12 -0.04 2.98 2.99 2k3wA12 TYR 45 HD2 -0.32 0.05 0.12 -0.04 7.15 6.96 2k3wA12 TYR 45 HE2 -0.21 -0.02 0.01 -0.04 6.85 6.58 2k3wA12 GLU 46 H 0.13 0.40 -0.21 -0.55 8.60 8.37 2k3wA12 GLU 46 HA 0.03 0.08 0.63 -0.75 4.29 4.27 2k3wA12 GLU 46 HB2 0.17 0.11 0.22 -0.04 2.09 2.54 2k3wA12 GLU 46 HB3 -0.19 -0.13 0.18 -0.04 1.99 1.80 2k3wA12 GLU 46 HG2 0.17 0.06 0.15 -0.04 2.34 2.68 2k3wA12 GLU 46 HG3 0.27 -0.19 0.08 -0.04 2.34 2.46 2k3wA12 ALA 47 H -0.09 -0.17 0.16 -0.55 8.40 7.75 2k3wA12 ALA 47 HA 0.00 0.12 0.29 -0.75 4.34 4.00 2k3wA12 ALA 47 HB3 -0.04 0.02 0.09 -0.04 1.41 1.44 2k3wA12 HIS 48 H 0.05 -0.06 0.16 -0.55 8.41 8.01 2k3wA12 HIS 48 HA 0.03 0.08 0.36 -0.75 4.63 4.35 2k3wA12 HIS 48 HB2 0.05 0.06 0.09 -0.04 3.26 3.42 2k3wA12 HIS 48 HB3 0.04 -0.21 0.25 -0.04 3.20 3.23 2k3wA12 HIS 48 HD2 0.08 0.08 -0.04 -0.04 6.97 7.04 2k3wA12 HIS 48 HE1 0.05 0.01 0.01 -0.04 7.75 7.78 2k3wA12 SER 49 H 0.18 0.02 0.21 -0.55 8.46 8.32 2k3wA12 SER 49 HA 0.05 0.35 0.86 -0.75 4.49 5.00 2k3wA12 SER 49 HB2 0.06 -0.20 0.12 -0.04 3.95 3.89 2k3wA12 SER 49 HB3 0.04 0.05 0.18 -0.04 3.93 4.16 2k3wA12 ASP 50 H 0.03 0.27 0.18 -0.55 8.40 8.33 2k3wA12 ASP 50 HA 0.03 0.12 0.37 -0.75 4.63 4.39 2k3wA12 ASP 50 HB2 0.02 -0.02 0.17 -0.04 2.71 2.83 2k3wA12 ASP 50 HB3 0.01 0.06 0.01 -0.04 2.70 2.74 2k3wA12 LYS 51 H 0.03 0.07 -0.22 -0.55 8.42 7.74 2k3wA12 LYS 51 HA 0.01 0.14 0.40 -0.75 4.32 4.11 2k3wA12 LYS 51 HB2 0.02 -0.07 0.07 -0.04 1.87 1.86 2k3wA12 LYS 51 HB3 0.01 0.08 0.01 -0.04 1.79 1.84 2k3wA12 LYS 51 HG2 0.01 0.07 0.02 -0.04 1.46 1.52 2k3wA12 LYS 51 HG3 0.02 -0.08 0.06 -0.04 1.46 1.42 2k3wA12 LYS 51 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2k3wA12 LYS 51 HD3 0.01 0.04 0.01 -0.04 1.68 1.70 2k3wA12 LYS 51 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 2k3wA12 LYS 51 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2k3wA12 ALA 52 H 0.04 0.02 -0.22 -0.55 8.40 7.69 2k3wA12 ALA 52 HA -0.00 0.10 0.44 -0.75 4.34 4.12 2k3wA12 ALA 52 HB3 0.02 -0.03 0.14 -0.04 1.41 1.50 2k3wA12 LYS 53 H 0.05 0.78 -0.03 -0.55 8.42 8.66 2k3wA12 LYS 53 HA 0.03 -0.02 0.35 -0.75 4.32 3.94 2k3wA12 LYS 53 HB2 0.04 0.08 0.09 -0.04 1.87 2.04 2k3wA12 LYS 53 HB3 0.03 0.04 -0.04 -0.04 1.79 1.77 2k3wA12 LYS 53 HG2 0.05 0.08 -0.05 -0.04 1.46 1.50 2k3wA12 LYS 53 HG3 0.07 -0.06 0.03 -0.04 1.46 1.47 2k3wA12 LYS 53 HD2 0.16 -0.07 -0.02 -0.04 1.69 1.72 2k3wA12 LYS 53 HD3 0.12 -0.03 -0.10 -0.04 1.68 1.63 2k3wA12 LYS 53 HE2 0.06 0.13 -0.14 -0.04 2.99 3.00 2k3wA12 LYS 53 HE3 0.10 0.14 -0.55 -0.04 2.99 2.64 2k3wA12 GLU 54 H 0.01 0.57 -0.20 -0.55 8.60 8.44 2k3wA12 GLU 54 HA -0.01 -0.00 0.37 -0.75 4.29 3.90 2k3wA12 GLU 54 HB2 -0.00 0.15 0.19 -0.04 2.09 2.39 2k3wA12 GLU 54 HB3 -0.01 -0.02 -0.00 -0.04 1.99 1.92 2k3wA12 GLU 54 HG2 -0.00 -0.01 0.03 -0.04 2.34 2.31 2k3wA12 GLU 54 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 2k3wA12 SER 55 H -0.01 0.40 -0.36 -0.55 8.46 7.94 2k3wA12 SER 55 HA -0.04 0.01 0.44 -0.75 4.49 4.14 2k3wA12 SER 55 HB2 -0.02 0.02 0.16 -0.04 3.95 4.07 2k3wA12 SER 55 HB3 -0.03 0.14 0.23 -0.04 3.93 4.23 2k3wA12 ILE 56 H -0.03 0.56 -0.05 -0.55 8.25 8.19 2k3wA12 ILE 56 HA -0.14 0.00 0.46 -0.75 4.18 3.75 2k3wA12 ILE 56 HB 0.04 0.10 0.14 -0.04 1.89 2.12 2k3wA12 ILE 56 HG12 -0.02 0.25 -0.01 -0.04 1.49 1.68 2k3wA12 ILE 56 HG13 0.03 -0.07 -0.01 -0.04 1.21 1.13 2k3wA12 ILE 56 HG23 0.15 0.00 -0.06 -0.04 0.93 0.99 2k3wA12 ILE 56 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 2k3wA12 ARG 57 H -0.01 0.76 0.00 -0.55 8.46 8.66 2k3wA12 ARG 57 HA -0.00 0.01 0.41 -0.75 4.34 4.00 2k3wA12 ARG 57 HB2 -0.01 0.09 0.12 -0.04 1.90 2.05 2k3wA12 ARG 57 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 2k3wA12 ARG 57 HG2 0.03 -0.04 0.00 -0.04 1.67 1.62 2k3wA12 ARG 57 HG3 0.02 0.18 -0.05 -0.04 1.67 1.77 2k3wA12 ARG 57 HD2 0.02 -0.02 -0.08 -0.04 3.22 3.09 2k3wA12 ARG 57 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 2k3wA12 ALA 58 H -0.06 0.58 -0.24 -0.55 8.40 8.13 2k3wA12 ALA 58 HA -0.07 0.03 0.46 -0.75 4.34 4.00 2k3wA12 ALA 58 HB3 -0.07 0.02 0.13 -0.04 1.41 1.45 2k3wA12 LYS 59 H -0.17 0.63 -0.00 -0.55 8.42 8.33 2k3wA12 LYS 59 HA -0.45 0.04 0.51 -0.75 4.32 3.66 2k3wA12 LYS 59 HB2 -0.30 0.07 0.18 -0.04 1.87 1.78 2k3wA12 LYS 59 HB3 -0.61 -0.06 0.05 -0.04 1.79 1.14 2k3wA12 LYS 59 HG2 -0.16 0.20 0.16 -0.04 1.46 1.62 2k3wA12 LYS 59 HG3 -0.13 -0.05 0.03 -0.04 1.46 1.27 2k3wA12 LYS 59 HD2 -0.22 -0.01 -0.06 -0.04 1.69 1.36 2k3wA12 LYS 59 HD3 -0.11 -0.00 0.00 -0.04 1.68 1.53 2k3wA12 LYS 59 HE2 -0.09 -0.00 0.01 -0.04 2.99 2.87 2k3wA12 LYS 59 HE3 -0.62 -0.05 0.06 -0.04 2.99 2.34 2k3wA12 CYS 60 H -0.16 0.70 -0.20 -0.55 8.50 8.29 2k3wA12 CYS 60 HA 0.12 -0.03 0.42 -0.75 4.58 4.33 2k3wA12 CYS 60 HB2 -0.01 0.11 0.24 -0.04 2.97 3.26 2k3wA12 CYS 60 HB3 0.06 -0.05 0.01 -0.04 2.97 2.94 2k3wA12 VAL 61 H -0.08 0.55 -0.18 -0.55 8.24 7.98 2k3wA12 VAL 61 HA -0.02 -0.01 0.43 -0.75 4.13 3.77 2k3wA12 VAL 61 HB -0.04 0.02 0.14 -0.04 2.12 2.20 2k3wA12 VAL 61 HG13 -0.08 0.05 0.14 -0.04 0.97 1.03 2k3wA12 VAL 61 HG23 -0.04 -0.02 -0.00 -0.04 0.95 0.85 2k3wA12 GLN 62 H -0.22 0.32 -0.48 -0.55 8.47 7.54 2k3wA12 GLN 62 HA -0.13 0.02 0.48 -0.75 4.36 3.97 2k3wA12 GLN 62 HB2 -0.53 0.12 0.26 -0.04 2.15 1.96 2k3wA12 GLN 62 HB3 -0.26 -0.06 0.03 -0.04 2.02 1.69 2k3wA12 GLN 62 HG2 -0.13 -0.05 0.03 -0.04 2.40 2.21 2k3wA12 GLN 62 HG3 -0.17 0.22 0.09 -0.04 2.39 2.49 2k3wA12 GLN 62 HE21 -0.13 0.05 -0.17 -0.04 6.97 6.68 2k3wA12 GLN 62 HE22 -0.12 -0.05 -0.10 -0.04 7.69 7.38 2k3wA12 TYR 63 H -0.39 0.77 0.04 -0.55 8.29 8.16 2k3wA12 TYR 63 HA -0.12 0.01 0.44 -0.75 4.56 4.13 2k3wA12 TYR 63 HB2 0.07 0.09 0.19 -0.04 3.06 3.37 2k3wA12 TYR 63 HB3 0.25 -0.03 0.04 -0.04 2.98 3.21 2k3wA12 TYR 63 HD2 0.05 -0.03 -0.07 -0.04 7.15 7.06 2k3wA12 TYR 63 HE2 -0.27 -0.03 -0.07 -0.04 6.85 6.44 2k3wA12 LEU 64 H 0.09 0.65 -0.07 -0.55 8.37 8.49 2k3wA12 LEU 64 HA 0.06 0.01 0.37 -0.75 4.35 4.03 2k3wA12 LEU 64 HB2 0.03 0.13 0.17 -0.04 1.64 1.92 2k3wA12 LEU 64 HB3 0.02 -0.02 -0.04 -0.04 1.64 1.55 2k3wA12 LEU 64 HG 0.11 -0.01 0.04 -0.04 1.64 1.74 2k3wA12 LEU 64 HD13 0.05 -0.00 -0.05 -0.04 0.93 0.89 2k3wA12 LEU 64 HD23 0.04 -0.01 -0.01 -0.04 0.89 0.87 2k3wA12 ASP 65 H -0.03 0.63 -0.14 -0.55 8.40 8.31 2k3wA12 ASP 65 HA -0.03 -0.03 0.37 -0.75 4.63 4.18 2k3wA12 ASP 65 HB2 -0.05 0.10 0.19 -0.04 2.71 2.92 2k3wA12 ASP 65 HB3 -0.07 0.14 0.21 -0.04 2.70 2.94 2k3wA12 ARG 66 H -0.11 0.55 -0.29 -0.55 8.46 8.07 2k3wA12 ARG 66 HA -0.09 -0.01 0.44 -0.75 4.34 3.92 2k3wA12 ARG 66 HB2 -0.46 0.18 0.18 -0.04 1.90 1.77 2k3wA12 ARG 66 HB3 -0.35 -0.07 0.02 -0.04 1.80 1.36 2k3wA12 ARG 66 HG2 -0.12 0.13 0.11 -0.04 1.67 1.76 2k3wA12 ARG 66 HG3 -0.14 -0.04 0.01 -0.04 1.67 1.45 2k3wA12 ARG 66 HD2 -0.06 -0.03 0.01 -0.04 3.22 3.09 2k3wA12 ARG 66 HD3 -0.05 -0.01 0.00 -0.04 3.22 3.12 2k3wA12 ALA 67 H -0.14 0.61 -0.08 -0.55 8.40 8.24 2k3wA12 ALA 67 HA -0.01 -0.04 0.45 -0.75 4.34 3.98 2k3wA12 ALA 67 HB3 0.05 0.00 0.11 -0.04 1.41 1.54 2k3wA12 GLU 68 H -0.03 0.66 -0.27 -0.55 8.60 8.41 2k3wA12 GLU 68 HA -0.02 0.02 0.43 -0.75 4.29 3.97 2k3wA12 GLU 68 HB2 -0.02 0.19 0.23 -0.04 2.09 2.44 2k3wA12 GLU 68 HB3 -0.02 -0.05 -0.01 -0.04 1.99 1.88 2k3wA12 GLU 68 HG2 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2k3wA12 GLU 68 HG3 -0.01 0.17 -0.08 -0.04 2.34 2.38 2k3wA12 LYS 69 H -0.02 0.62 0.08 -0.55 8.42 8.54 2k3wA12 LYS 69 HA 0.01 0.02 0.42 -0.75 4.32 4.02 2k3wA12 LYS 69 HB2 0.05 -0.04 0.07 -0.04 1.87 1.91 2k3wA12 LYS 69 HB3 0.00 0.02 0.14 -0.04 1.79 1.91 2k3wA12 LYS 69 HG2 -0.02 0.20 0.30 -0.04 1.46 1.89 2k3wA12 LYS 69 HG3 0.04 0.01 -0.04 -0.04 1.46 1.43 2k3wA12 LYS 69 HD2 -0.02 -0.01 -0.01 -0.04 1.69 1.61 2k3wA12 LYS 69 HD3 -0.02 -0.03 0.04 -0.04 1.68 1.63 2k3wA12 LYS 69 HE2 0.02 -0.01 -0.04 -0.04 2.99 2.92 2k3wA12 LYS 69 HE3 -0.00 -0.02 0.00 -0.04 2.99 2.93 2k3wA12 LEU 70 H -0.02 0.56 -0.29 -0.55 8.37 8.07 2k3wA12 LEU 70 HA -0.07 0.01 0.42 -0.75 4.35 3.96 2k3wA12 LEU 70 HB2 -0.00 0.10 0.19 -0.04 1.64 1.89 2k3wA12 LEU 70 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 2k3wA12 LEU 70 HG 0.03 0.09 0.09 -0.04 1.64 1.81 2k3wA12 LEU 70 HD13 0.07 -0.02 -0.19 -0.04 0.93 0.75 2k3wA12 LEU 70 HD23 0.16 -0.03 0.02 -0.04 0.89 1.00 2k3wA12 LYS 71 H -0.09 0.55 -0.16 -0.55 8.42 8.17 2k3wA12 LYS 71 HA -0.15 -0.01 0.42 -0.75 4.32 3.83 2k3wA12 LYS 71 HB2 -0.04 0.03 0.14 -0.04 1.87 1.97 2k3wA12 LYS 71 HB3 -0.05 0.10 0.09 -0.04 1.79 1.89 2k3wA12 LYS 71 HG2 -0.05 -0.00 0.01 -0.04 1.46 1.37 2k3wA12 LYS 71 HG3 -0.05 -0.05 0.08 -0.04 1.46 1.40 2k3wA12 LYS 71 HD2 -0.02 -0.03 -0.01 -0.04 1.69 1.60 2k3wA12 LYS 71 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.59 2k3wA12 LYS 71 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.95 2k3wA12 LYS 71 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.90 2k3wA12 ASP 72 H -0.11 0.27 -0.57 -0.55 8.40 7.45 2k3wA12 ASP 72 HA -0.04 0.02 0.43 -0.75 4.63 4.29 2k3wA12 ASP 72 HB2 -0.02 0.14 0.12 -0.04 2.71 2.92 2k3wA12 ASP 72 HB3 0.03 0.05 0.23 -0.04 2.70 2.96 2k3wA12 TYR 73 H -0.08 0.53 0.06 -0.55 8.29 8.26 2k3wA12 TYR 73 HA -0.02 0.09 0.50 -0.75 4.56 4.37 2k3wA12 TYR 73 HB2 -0.04 -0.02 0.08 -0.04 3.06 3.04 2k3wA12 TYR 73 HB3 -0.05 -0.02 0.12 -0.04 2.98 2.98 2k3wA12 TYR 73 HD2 -0.07 0.04 -0.18 -0.04 7.15 6.90 2k3wA12 TYR 73 HE2 -0.16 -0.06 -0.03 -0.04 6.85 6.56 2k3wA12 LEU 74 H -0.82 0.30 -0.30 -0.55 8.37 7.01 2k3wA12 LEU 74 HA -0.14 -0.00 0.38 -0.75 4.35 3.83 2k3wA12 LEU 74 HB2 -0.34 0.05 0.19 -0.04 1.64 1.51 2k3wA12 LEU 74 HB3 -0.13 -0.07 -0.06 -0.04 1.64 1.35 2k3wA12 LEU 74 HG -1.06 0.05 0.09 -0.04 1.64 0.68 2k3wA12 LEU 74 HD13 -0.06 -0.10 -0.25 -0.04 0.93 0.48 2k3wA12 LEU 74 HD23 0.16 -0.04 0.02 -0.04 0.89 0.98 2k3wA12 ARG 75 H -0.13 0.39 -0.41 -0.55 8.46 7.76 2k3wA12 ARG 75 HA -0.02 -0.00 0.23 -0.75 4.34 3.78 2k3wA12 ARG 75 HB2 -0.04 -0.03 0.10 -0.04 1.90 1.89 2k3wA12 ARG 75 HB3 -0.04 0.18 0.13 -0.04 1.80 2.04 2k3wA12 ARG 75 HG2 -0.01 -0.00 0.05 -0.04 1.67 1.67 2k3wA12 ARG 75 HG3 -0.01 -0.05 0.05 -0.04 1.67 1.62 2k3wA12 ARG 75 HD2 -0.02 -0.03 0.03 -0.04 3.22 3.16 2k3wA12 ARG 75 HD3 -0.01 0.02 0.04 -0.04 3.22 3.22