============================================================================= 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 11 0.840 -1.183 -0.753 -0.331 -99.200 -91.000 TRP 13 1.040 -0.658 1.806 9.442 -99.200 -91.000 TRP6 13 1.020 -1.968 -0.064 9.888 -99.200 -91.000 HIS 22 0.900 14.028 5.850 0.440 -99.200 -91.000 TRP 26 1.040 4.980 -4.488 -5.298 -99.200 -91.000 TRP6 26 1.020 3.353 -3.940 -3.705 -99.200 -91.000 TYR 39 0.840 -0.497 -7.190 -0.013 -99.200 -91.000 TYR 42 0.840 -5.675 -0.132 -2.647 -99.200 -91.000 TYR 44 0.840 -11.698 -9.171 -3.860 -99.200 -91.000 PHE 55 1.000 7.381 -0.250 -2.237 -99.200 -91.000 HIS 58 0.900 4.526 5.640 2.770 -99.200 -91.000 HIS 60 0.900 7.614 12.107 -3.687 -99.200 -91.000 HIS 64 0.900 11.236 13.592 -2.389 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k85A8 SER 5 H 0.01 0.11 0.13 -0.55 8.46 8.16 2k85A8 SER 5 HA 0.02 -0.00 0.15 -0.75 4.49 3.90 2k85A8 SER 5 HB2 0.02 -0.09 0.15 -0.04 3.95 3.99 2k85A8 SER 5 HB3 0.01 0.08 0.08 -0.04 3.93 4.06 2k85A8 GLN 6 H 0.02 0.23 0.05 -0.55 8.47 8.23 2k85A8 GLN 6 HA 0.03 0.07 0.48 -0.75 4.36 4.18 2k85A8 GLN 6 HB2 0.02 0.06 0.17 -0.04 2.15 2.36 2k85A8 GLN 6 HB3 0.02 0.03 0.12 -0.04 2.02 2.15 2k85A8 GLN 6 HG2 0.02 0.03 0.16 -0.04 2.40 2.57 2k85A8 GLN 6 HG3 0.02 0.07 0.10 -0.04 2.39 2.53 2k85A8 GLN 6 HE21 0.02 0.04 0.02 -0.04 6.97 7.01 2k85A8 GLN 6 HE22 0.01 0.05 0.03 -0.04 7.69 7.74 2k85A8 GLN 7 H 0.04 0.53 0.17 -0.55 8.47 8.67 2k85A8 GLN 7 HA 0.06 0.05 0.38 -0.75 4.36 4.10 2k85A8 GLN 7 HB2 0.05 0.29 -0.02 -0.04 2.15 2.44 2k85A8 GLN 7 HB3 0.05 -0.01 -0.14 -0.04 2.02 1.88 2k85A8 GLN 7 HG2 0.08 0.07 -0.03 -0.04 2.40 2.48 2k85A8 GLN 7 HG3 0.10 -0.03 -0.13 -0.04 2.39 2.28 2k85A8 GLN 7 HE21 0.11 0.00 -0.04 -0.04 6.97 7.01 2k85A8 GLN 7 HE22 0.09 0.02 -0.00 -0.04 7.69 7.75 2k85A8 ILE 8 H 0.05 0.23 0.02 -0.55 8.25 8.00 2k85A8 ILE 8 HA 0.13 0.11 0.37 -0.75 4.18 4.03 2k85A8 ILE 8 HB 0.05 0.06 0.14 -0.04 1.89 2.10 2k85A8 ILE 8 HG12 0.01 0.06 0.02 -0.04 1.49 1.55 2k85A8 ILE 8 HG13 0.03 -0.11 0.05 -0.04 1.21 1.14 2k85A8 ILE 8 HG23 0.06 0.02 0.01 -0.04 0.93 0.98 2k85A8 ILE 8 HD13 0.00 0.02 0.03 -0.04 0.88 0.90 2k85A8 ALA 9 H 0.06 0.04 -0.22 -0.55 8.40 7.73 2k85A8 ALA 9 HA 0.05 0.21 0.58 -0.75 4.34 4.42 2k85A8 ALA 9 HB3 0.03 0.02 0.08 -0.04 1.41 1.50 2k85A8 THR 10 H 0.05 0.05 -0.01 -0.55 8.28 7.82 2k85A8 THR 10 HA 0.04 0.11 0.34 -0.75 4.39 4.12 2k85A8 THR 10 HB 0.05 0.06 -0.01 -0.04 4.32 4.38 2k85A8 THR 10 HG23 0.03 0.02 0.01 -0.04 1.22 1.24 2k85A8 ALA 11 H 0.10 0.54 -0.12 -0.55 8.40 8.38 2k85A8 ALA 11 HA 0.12 0.04 0.52 -0.75 4.34 4.27 2k85A8 ALA 11 HB3 0.23 0.01 0.05 -0.04 1.41 1.66 2k85A8 LYS 12 H 0.06 0.23 -0.40 -0.55 8.42 7.75 2k85A8 LYS 12 HA -0.89 0.02 0.49 -0.75 4.32 3.19 2k85A8 LYS 12 HB2 0.03 0.08 0.18 -0.04 1.87 2.12 2k85A8 LYS 12 HB3 -0.01 0.16 0.23 -0.04 1.79 2.13 2k85A8 LYS 12 HG2 -0.05 -0.00 -0.20 -0.04 1.46 1.17 2k85A8 LYS 12 HG3 -0.24 -0.06 0.03 -0.04 1.46 1.15 2k85A8 LYS 12 HD2 0.12 -0.02 0.02 -0.04 1.69 1.77 2k85A8 LYS 12 HD3 0.04 0.02 0.03 -0.04 1.68 1.73 2k85A8 LYS 12 HE2 0.04 -0.02 -0.02 -0.04 2.99 2.95 2k85A8 LYS 12 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 2k85A8 ASP 13 H 0.01 0.68 -0.05 -0.55 8.40 8.49 2k85A8 ASP 13 HA 0.04 0.04 0.40 -0.75 4.63 4.36 2k85A8 ASP 13 HB2 0.03 0.06 0.05 -0.04 2.71 2.81 2k85A8 ASP 13 HB3 0.04 0.06 0.18 -0.04 2.70 2.94 2k85A8 LYS 14 H 0.09 0.75 -0.06 -0.55 8.42 8.65 2k85A8 LYS 14 HA 0.29 0.07 0.54 -0.75 4.32 4.46 2k85A8 LYS 14 HB2 0.15 0.19 0.21 -0.04 1.87 2.38 2k85A8 LYS 14 HB3 0.25 -0.06 -0.01 -0.04 1.79 1.93 2k85A8 LYS 14 HG2 0.23 -0.04 0.02 -0.04 1.46 1.62 2k85A8 LYS 14 HG3 0.36 -0.00 0.06 -0.04 1.46 1.84 2k85A8 LYS 14 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 2k85A8 LYS 14 HD3 0.06 -0.01 -0.01 -0.04 1.68 1.67 2k85A8 LYS 14 HE2 0.04 -0.04 -0.02 -0.04 2.99 2.93 2k85A8 LYS 14 HE3 0.08 0.24 -0.01 -0.04 2.99 3.27 2k85A8 TYR 15 H 0.13 0.69 -0.15 -0.55 8.29 8.40 2k85A8 TYR 15 HA 0.01 -0.08 0.30 -0.75 4.56 4.04 2k85A8 TYR 15 HB2 -0.14 0.07 0.07 -0.04 3.06 3.02 2k85A8 TYR 15 HB3 -0.45 0.08 0.20 -0.04 2.98 2.77 2k85A8 TYR 15 HD2 -0.00 0.03 -0.13 -0.04 7.15 7.00 2k85A8 TYR 15 HE2 0.30 0.00 -0.07 -0.04 6.85 7.05 2k85A8 GLU 16 H 0.06 0.85 -0.22 -0.55 8.60 8.74 2k85A8 GLU 16 HA -0.11 -0.02 0.43 -0.75 4.29 3.84 2k85A8 GLU 16 HB2 0.04 0.16 0.23 -0.04 2.09 2.49 2k85A8 GLU 16 HB3 0.03 -0.02 -0.01 -0.04 1.99 1.95 2k85A8 GLU 16 HG2 0.05 -0.04 0.04 -0.04 2.34 2.35 2k85A8 GLU 16 HG3 0.04 0.03 -0.01 -0.04 2.34 2.37 2k85A8 TRP 17 H 0.19 0.43 -0.25 -0.55 7.97 7.79 2k85A8 TRP 17 HA -0.10 0.07 0.60 -0.75 4.62 4.43 2k85A8 TRP 17 HB2 -0.03 -0.02 0.10 -0.04 3.23 3.23 2k85A8 TRP 17 HB3 -0.04 0.13 0.23 -0.04 3.23 3.51 2k85A8 TRP 17 HD1 -0.02 0.02 -0.05 -0.04 7.22 7.13 2k85A8 TRP 17 HE1 -0.01 0.03 -0.06 -0.04 10.20 10.13 2k85A8 TRP 17 HE3 -0.01 0.07 0.04 -0.04 7.59 7.65 2k85A8 TRP 17 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 2k85A8 TRP 17 HZ3 0.01 -0.09 -0.02 -0.04 7.13 7.00 2k85A8 TRP 17 HH2 0.00 -0.01 -0.02 -0.04 7.19 7.12 2k85A8 LEU 18 H -0.16 0.65 -0.05 -0.55 8.37 8.27 2k85A8 LEU 18 HA -1.18 0.01 0.27 -0.75 4.35 2.70 2k85A8 LEU 18 HB2 -0.34 0.11 0.24 -0.04 1.64 1.61 2k85A8 LEU 18 HB3 -0.32 -0.02 -0.05 -0.04 1.64 1.21 2k85A8 LEU 18 HG 0.01 -0.16 -0.10 -0.04 1.64 1.34 2k85A8 LEU 18 HD13 -0.36 0.00 -0.01 -0.04 0.93 0.53 2k85A8 LEU 18 HD23 -0.19 0.01 -0.22 -0.04 0.89 0.44 2k85A8 VAL 19 H -0.52 0.76 -0.10 -0.55 8.24 7.83 2k85A8 VAL 19 HA -0.15 -0.06 0.47 -0.75 4.13 3.64 2k85A8 VAL 19 HB -0.37 0.17 0.10 -0.04 2.12 1.98 2k85A8 VAL 19 HG13 0.20 0.00 -0.08 -0.04 0.97 1.05 2k85A8 VAL 19 HG23 -0.27 -0.01 -0.01 -0.04 0.95 0.62 2k85A8 SER 20 H -0.40 0.35 -0.34 -0.55 8.46 7.53 2k85A8 SER 20 HA 0.09 0.22 0.44 -0.75 4.49 4.49 2k85A8 SER 20 HB2 0.18 -0.04 0.10 -0.04 3.95 4.15 2k85A8 SER 20 HB3 -0.40 0.03 0.15 -0.04 3.93 3.66 2k85A8 ARG 21 H -0.40 0.47 -0.37 -0.55 8.46 7.60 2k85A8 ARG 21 HA -0.01 0.06 0.47 -0.75 4.34 4.11 2k85A8 ARG 21 HB2 -0.18 -0.09 0.04 -0.04 1.90 1.62 2k85A8 ARG 21 HB3 -1.50 0.10 -0.05 -0.04 1.80 0.31 2k85A8 ARG 21 HG2 -0.66 0.36 0.10 -0.04 1.67 1.42 2k85A8 ARG 21 HG3 -0.33 -0.03 -0.38 -0.04 1.67 0.89 2k85A8 ARG 21 HD2 -0.44 -0.03 -0.04 -0.04 3.22 2.66 2k85A8 ARG 21 HD3 -2.06 -0.08 -0.07 -0.04 3.22 0.96 2k85A8 ILE 22 H -0.18 0.24 -0.44 -0.55 8.25 7.31 2k85A8 ILE 22 HA -0.08 0.15 0.86 -0.75 4.18 4.36 2k85A8 ILE 22 HB -0.09 -0.08 0.18 -0.04 1.89 1.87 2k85A8 ILE 22 HG12 -0.27 0.27 -0.06 -0.04 1.49 1.38 2k85A8 ILE 22 HG13 -0.20 -0.09 -0.07 -0.04 1.21 0.81 2k85A8 ILE 22 HG23 -0.08 -0.03 -0.07 -0.04 0.93 0.70 2k85A8 ILE 22 HD13 -0.16 0.02 -0.15 -0.04 0.88 0.56 2k85A8 VAL 23 H 0.02 0.44 0.19 -0.55 8.24 8.35 2k85A8 VAL 23 HA 0.12 -0.13 0.40 -0.75 4.13 3.77 2k85A8 VAL 23 HB 0.28 0.22 0.18 -0.04 2.12 2.76 2k85A8 VAL 23 HG13 0.28 -0.03 -0.14 -0.04 0.97 1.04 2k85A8 VAL 23 HG23 0.38 -0.04 0.03 -0.04 0.95 1.28 2k85A8 LYS 24 H 0.06 0.18 0.28 -0.55 8.42 8.38 2k85A8 LYS 24 HA 0.08 0.27 0.66 -0.75 4.32 4.57 2k85A8 LYS 24 HB2 0.02 -0.18 0.22 -0.04 1.87 1.90 2k85A8 LYS 24 HB3 0.01 0.02 0.01 -0.04 1.79 1.80 2k85A8 LYS 24 HG2 0.02 0.17 -0.03 -0.04 1.46 1.58 2k85A8 LYS 24 HG3 0.02 -0.06 0.01 -0.04 1.46 1.39 2k85A8 LYS 24 HD2 0.06 -0.07 -0.01 -0.04 1.69 1.63 2k85A8 LYS 24 HD3 0.07 0.12 -0.37 -0.04 1.68 1.45 2k85A8 LYS 24 HE2 0.05 -0.12 -0.02 -0.04 2.99 2.85 2k85A8 LYS 24 HE3 0.07 0.17 -0.00 -0.04 2.99 3.18 2k85A8 ASN 25 H 0.01 0.08 0.12 -0.55 8.53 8.19 2k85A8 ASN 25 HA -0.14 0.24 0.32 -0.75 4.76 4.43 2k85A8 ASN 25 HB2 -0.13 0.07 0.17 -0.04 2.88 2.94 2k85A8 ASN 25 HB3 -0.06 0.06 0.10 -0.04 2.79 2.84 2k85A8 ASN 25 HD21 -0.02 0.05 0.03 -0.04 7.03 7.06 2k85A8 ASN 25 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 2k85A8 HIS 26 H 0.06 0.16 -0.87 -0.55 8.41 7.22 2k85A8 HIS 26 HA 0.04 -0.03 0.17 -0.75 4.63 4.05 2k85A8 HIS 26 HB2 -0.08 -0.07 0.18 -0.04 3.26 3.25 2k85A8 HIS 26 HB3 -0.06 0.10 -0.05 -0.04 3.20 3.15 2k85A8 HIS 26 HD2 -0.09 0.02 -0.25 -0.04 6.97 6.61 2k85A8 HIS 26 HE1 -0.05 -0.08 -0.02 -0.04 7.75 7.56 2k85A8 ASN 27 H 0.06 -0.05 -0.89 -0.55 8.53 7.11 2k85A8 ASN 27 HA 0.18 0.21 0.57 -0.75 4.76 4.97 2k85A8 ASN 27 HB2 0.03 -0.09 0.01 -0.04 2.88 2.79 2k85A8 ASN 27 HB3 0.06 -0.01 0.17 -0.04 2.79 2.96 2k85A8 ASN 27 HD21 -0.06 0.03 0.03 -0.04 7.03 6.99 2k85A8 ASN 27 HD22 -0.02 -0.08 0.02 -0.04 7.74 7.62 2k85A8 GLU 28 H 0.21 0.05 -1.05 -0.55 8.60 7.27 2k85A8 GLU 28 HA 0.11 0.16 0.52 -0.75 4.29 4.33 2k85A8 GLU 28 HB2 0.43 0.04 -0.15 -0.04 2.09 2.37 2k85A8 GLU 28 HB3 0.16 -0.12 -0.03 -0.04 1.99 1.97 2k85A8 GLU 28 HG2 0.13 -0.13 -0.17 -0.04 2.34 2.13 2k85A8 GLU 28 HG3 0.15 0.03 -0.10 -0.04 2.34 2.38 2k85A8 ASN 29 H 0.07 0.17 0.03 -0.55 8.53 8.25 2k85A8 ASN 29 HA 0.24 0.22 0.74 -0.75 4.76 5.21 2k85A8 ASN 29 HB2 0.08 0.19 -0.11 -0.04 2.88 3.00 2k85A8 ASN 29 HB3 0.01 -0.08 0.11 -0.04 2.79 2.79 2k85A8 ASN 29 HD21 0.05 0.09 -0.01 -0.04 7.03 7.12 2k85A8 ASN 29 HD22 0.06 0.02 0.00 -0.04 7.74 7.78 2k85A8 TRP 30 H 0.29 0.28 0.07 -0.55 7.97 8.06 2k85A8 TRP 30 HA -1.24 0.10 0.23 -0.75 4.62 2.96 2k85A8 TRP 30 HB2 -0.15 0.11 0.12 -0.04 3.23 3.27 2k85A8 TRP 30 HB3 -0.02 -0.02 0.16 -0.04 3.23 3.30 2k85A8 TRP 30 HD1 0.02 -0.01 -0.02 -0.04 7.22 7.17 2k85A8 TRP 30 HE1 0.04 0.02 -0.04 -0.04 10.20 10.18 2k85A8 TRP 30 HE3 -0.74 -0.01 0.03 -0.04 7.59 6.83 2k85A8 TRP 30 HZ2 0.10 0.00 0.01 -0.04 7.44 7.51 2k85A8 TRP 30 HZ3 0.27 0.04 -0.08 -0.04 7.13 7.31 2k85A8 TRP 30 HH2 0.37 0.01 -0.12 -0.04 7.19 7.42 2k85A8 LEU 31 H -0.08 0.12 -0.14 -0.55 8.37 7.72 2k85A8 LEU 31 HA -0.76 0.10 0.32 -0.75 4.35 3.25 2k85A8 LEU 31 HB2 -0.09 -0.04 0.11 -0.04 1.64 1.57 2k85A8 LEU 31 HB3 -0.15 0.08 -0.00 -0.04 1.64 1.52 2k85A8 LEU 31 HG 0.02 0.07 0.02 -0.04 1.64 1.71 2k85A8 LEU 31 HD13 -0.06 0.01 -0.01 -0.04 0.93 0.83 2k85A8 LEU 31 HD23 0.24 -0.02 0.04 -0.04 0.89 1.11 2k85A8 SER 32 H -0.16 0.11 -0.03 -0.55 8.46 7.82 2k85A8 SER 32 HA -0.16 0.07 0.50 -0.75 4.49 4.14 2k85A8 SER 32 HB2 -0.09 0.04 0.05 -0.04 3.95 3.91 2k85A8 SER 32 HB3 -0.09 0.04 0.09 -0.04 3.93 3.94 2k85A8 VAL 33 H -0.31 0.53 -0.32 -0.55 8.24 7.60 2k85A8 VAL 33 HA -0.21 0.07 0.55 -0.75 4.13 3.79 2k85A8 VAL 33 HB -0.42 0.13 -0.01 -0.04 2.12 1.78 2k85A8 VAL 33 HG13 -0.10 -0.00 -0.02 -0.04 0.97 0.81 2k85A8 VAL 33 HG23 -0.12 0.11 -0.18 -0.04 0.95 0.72 2k85A8 SER 34 H -0.69 0.47 -0.13 -0.55 8.46 7.57 2k85A8 SER 34 HA -0.75 0.01 0.47 -0.75 4.49 3.46 2k85A8 SER 34 HB2 -0.61 0.18 0.19 -0.04 3.95 3.67 2k85A8 SER 34 HB3 -0.36 -0.05 0.04 -0.04 3.93 3.51 2k85A8 ARG 35 H -0.35 0.43 -0.17 -0.55 8.46 7.83 2k85A8 ARG 35 HA -0.20 0.02 0.44 -0.75 4.34 3.84 2k85A8 ARG 35 HB2 -0.18 0.39 0.24 -0.04 1.90 2.30 2k85A8 ARG 35 HB3 -0.14 -0.02 0.01 -0.04 1.80 1.62 2k85A8 ARG 35 HG2 -0.23 0.35 0.18 -0.04 1.67 1.93 2k85A8 ARG 35 HG3 -0.14 -0.09 0.08 -0.04 1.67 1.48 2k85A8 ARG 35 HD2 -0.10 0.01 0.02 -0.04 3.22 3.10 2k85A8 ARG 35 HD3 -0.14 -0.01 -0.01 -0.04 3.22 3.02 2k85A8 LYS 36 H -0.23 0.43 -0.14 -0.55 8.42 7.93 2k85A8 LYS 36 HA -0.15 0.04 0.50 -0.75 4.32 3.95 2k85A8 LYS 36 HB2 -0.21 0.19 0.23 -0.04 1.87 2.04 2k85A8 LYS 36 HB3 -0.15 -0.01 0.02 -0.04 1.79 1.61 2k85A8 LYS 36 HG2 -0.11 -0.03 0.06 -0.04 1.46 1.34 2k85A8 LYS 36 HG3 -0.16 0.38 0.23 -0.04 1.46 1.88 2k85A8 LYS 36 HD2 -0.11 -0.08 0.01 -0.04 1.69 1.47 2k85A8 LYS 36 HD3 -0.09 0.03 0.00 -0.04 1.68 1.58 2k85A8 LYS 36 HE2 -0.06 0.01 -0.02 -0.04 2.99 2.87 2k85A8 LYS 36 HE3 -0.08 -0.04 -0.14 -0.04 2.99 2.69 2k85A8 MET 37 H -0.37 0.81 -0.06 -0.55 8.47 8.31 2k85A8 MET 37 HA -0.28 0.03 0.18 -0.75 4.52 3.70 2k85A8 MET 37 HB2 -0.58 0.11 0.13 -0.04 2.15 1.76 2k85A8 MET 37 HB3 -0.54 -0.12 -0.04 -0.04 2.03 1.28 2k85A8 MET 37 HG2 -0.23 -0.01 -0.07 -0.04 2.63 2.28 2k85A8 MET 37 HG3 -0.22 0.07 -0.02 -0.04 2.56 2.34 2k85A8 MET 37 HE3 0.15 -0.02 -0.16 -0.04 2.10 2.03 2k85A8 GLN 38 H -0.50 0.45 -0.51 -0.55 8.47 7.37 2k85A8 GLN 38 HA -0.40 -0.07 0.26 -0.75 4.36 3.40 2k85A8 GLN 38 HB2 -0.03 -0.09 0.02 -0.04 2.15 2.01 2k85A8 GLN 38 HB3 -0.21 0.04 0.09 -0.04 2.02 1.91 2k85A8 GLN 38 HG2 -0.13 -0.12 0.08 -0.04 2.40 2.19 2k85A8 GLN 38 HG3 -0.22 0.36 0.06 -0.04 2.39 2.55 2k85A8 GLN 38 HE21 -0.11 0.38 0.12 -0.04 6.97 7.32 2k85A8 GLN 38 HE22 -0.07 -0.09 0.01 -0.04 7.69 7.50 2k85A8 ALA 39 H -0.15 0.33 -0.37 -0.55 8.40 7.67 2k85A8 ALA 39 HA -0.02 0.05 0.49 -0.75 4.34 4.11 2k85A8 ALA 39 HB3 -0.05 0.02 0.14 -0.04 1.41 1.47 2k85A8 SER 40 H 0.03 0.53 -0.77 -0.55 8.46 7.70 2k85A8 SER 40 HA 0.03 0.19 0.78 -0.75 4.49 4.74 2k85A8 SER 40 HB2 0.05 -0.04 0.12 -0.04 3.95 4.04 2k85A8 SER 40 HB3 -0.00 -0.11 0.07 -0.04 3.93 3.85 2k85A8 PRO 41 HA 0.08 0.10 0.37 -0.51 4.44 4.48 2k85A8 PRO 41 HB2 0.09 0.02 -0.03 -0.04 2.28 2.32 2k85A8 PRO 41 HB3 0.06 0.08 0.12 -0.04 2.02 2.23 2k85A8 PRO 41 HG2 0.11 -0.01 0.11 -0.04 2.03 2.20 2k85A8 PRO 41 HG3 0.07 0.11 0.09 -0.04 2.03 2.26 2k85A8 PRO 41 HD2 0.07 0.16 0.26 -0.04 3.68 4.13 2k85A8 PRO 41 HD3 0.05 0.23 0.13 -0.04 3.65 4.02 2k85A8 GLU 42 H 0.14 0.18 -0.24 -0.55 8.60 8.14 2k85A8 GLU 42 HA 0.17 0.07 0.41 -0.75 4.29 4.18 2k85A8 GLU 42 HB2 0.17 0.05 -0.04 -0.04 2.09 2.22 2k85A8 GLU 42 HB3 0.21 0.01 -0.03 -0.04 1.99 2.14 2k85A8 GLU 42 HG2 0.21 0.00 0.03 -0.04 2.34 2.54 2k85A8 GLU 42 HG3 0.32 0.06 -0.03 -0.04 2.34 2.65 2k85A8 TYR 43 H 0.26 0.14 -0.22 -0.55 8.29 7.92 2k85A8 TYR 43 HA 0.42 0.01 0.44 -0.75 4.56 4.68 2k85A8 TYR 43 HB2 0.10 -0.04 0.04 -0.04 3.06 3.12 2k85A8 TYR 43 HB3 0.07 0.29 0.14 -0.04 2.98 3.44 2k85A8 TYR 43 HD2 0.22 0.04 -0.11 -0.04 7.15 7.26 2k85A8 TYR 43 HE2 0.02 -0.02 -0.07 -0.04 6.85 6.74 2k85A8 GLN 44 H 0.26 0.53 -0.13 -0.55 8.47 8.59 2k85A8 GLN 44 HA 0.04 0.04 0.32 -0.75 4.36 4.00 2k85A8 GLN 44 HB2 0.09 -0.02 0.18 -0.04 2.15 2.35 2k85A8 GLN 44 HB3 0.06 -0.02 -0.01 -0.04 2.02 2.00 2k85A8 GLN 44 HG2 0.24 0.20 0.14 -0.04 2.40 2.94 2k85A8 GLN 44 HG3 0.10 -0.06 -0.02 -0.04 2.39 2.36 2k85A8 GLN 44 HE21 0.07 -0.04 -0.01 -0.04 6.97 6.96 2k85A8 GLN 44 HE22 0.05 -0.04 -0.01 -0.04 7.69 7.66 2k85A8 ASP 45 H 0.10 0.64 0.03 -0.55 8.40 8.62 2k85A8 ASP 45 HA 0.07 0.02 0.36 -0.75 4.63 4.32 2k85A8 ASP 45 HB2 0.08 0.15 0.19 -0.04 2.71 3.08 2k85A8 ASP 45 HB3 0.14 -0.03 0.17 -0.04 2.70 2.94 2k85A8 TYR 46 H 0.20 0.54 -0.19 -0.55 8.29 8.29 2k85A8 TYR 46 HA 0.00 -0.04 0.31 -0.75 4.56 4.08 2k85A8 TYR 46 HB2 0.05 -0.01 -0.00 -0.04 3.06 3.06 2k85A8 TYR 46 HB3 -0.07 0.15 0.10 -0.04 2.98 3.12 2k85A8 TYR 46 HD2 -0.37 -0.01 -0.13 -0.04 7.15 6.60 2k85A8 TYR 46 HE2 -0.26 0.02 -0.02 -0.04 6.85 6.56 2k85A8 VAL 47 H -0.04 0.57 -0.25 -0.55 8.24 7.96 2k85A8 VAL 47 HA -0.30 -0.08 0.29 -0.75 4.13 3.29 2k85A8 VAL 47 HB -0.32 0.24 0.10 -0.04 2.12 2.10 2k85A8 VAL 47 HG13 -0.10 -0.05 -0.15 -0.04 0.97 0.62 2k85A8 VAL 47 HG23 -0.33 -0.01 -0.01 -0.04 0.95 0.55 2k85A8 TYR 48 H 0.07 0.43 -0.43 -0.55 8.29 7.81 2k85A8 TYR 48 HA -0.07 0.01 0.41 -0.75 4.56 4.16 2k85A8 TYR 48 HB2 -0.03 -0.04 0.01 -0.04 3.06 2.96 2k85A8 TYR 48 HB3 -0.03 0.20 0.23 -0.04 2.98 3.34 2k85A8 TYR 48 HD2 -0.02 0.00 0.01 -0.04 7.15 7.10 2k85A8 TYR 48 HE2 -0.01 -0.03 -0.04 -0.04 6.85 6.73 2k85A8 LEU 49 H 0.03 0.44 0.03 -0.55 8.37 8.32 2k85A8 LEU 49 HA -0.50 0.11 0.42 -0.75 4.35 3.62 2k85A8 LEU 49 HB2 -0.10 -0.04 -0.05 -0.04 1.64 1.42 2k85A8 LEU 49 HB3 -0.08 -0.02 0.05 -0.04 1.64 1.55 2k85A8 LEU 49 HG 0.19 0.30 0.17 -0.04 1.64 2.26 2k85A8 LEU 49 HD13 -0.04 -0.04 -0.02 -0.04 0.93 0.78 2k85A8 LEU 49 HD23 0.14 -0.04 -0.06 -0.04 0.89 0.89 2k85A8 GLU 50 H -0.31 0.37 -0.12 -0.55 8.60 7.99 2k85A8 GLU 50 HA -0.23 0.11 0.71 -0.75 4.29 4.12 2k85A8 GLU 50 HB2 -0.96 0.22 0.24 -0.04 2.09 1.55 2k85A8 GLU 50 HB3 -0.47 -0.09 0.05 -0.04 1.99 1.44 2k85A8 GLU 50 HG2 -0.32 -0.05 0.00 -0.04 2.34 1.93 2k85A8 GLU 50 HG3 -0.56 -0.03 0.04 -0.04 2.34 1.76 2k85A8 GLY 51 H -0.41 0.23 0.13 -0.55 8.43 7.83 2k85A8 GLY 51 HA2 -0.14 0.27 0.37 -0.51 4.01 4.00 2k85A8 GLY 51 HA3 -0.15 0.05 0.67 -0.51 4.01 4.06 2k85A8 THR 52 H -0.04 0.29 0.20 -0.55 8.28 8.18 2k85A8 THR 52 HA 0.08 0.13 0.52 -0.75 4.39 4.37 2k85A8 THR 52 HB 0.15 0.01 0.01 -0.04 4.32 4.45 2k85A8 THR 52 HG23 0.44 0.01 0.04 -0.04 1.22 1.67 2k85A8 GLN 53 H -0.05 0.10 -0.18 -0.55 8.47 7.80 2k85A8 GLN 53 HA -0.06 0.13 0.42 -0.75 4.36 4.09 2k85A8 GLN 53 HB2 -0.06 -0.05 0.11 -0.04 2.15 2.11 2k85A8 GLN 53 HB3 -0.05 0.08 0.02 -0.04 2.02 2.03 2k85A8 GLN 53 HG2 0.00 0.04 0.02 -0.04 2.40 2.42 2k85A8 GLN 53 HG3 -0.02 -0.08 0.11 -0.04 2.39 2.36 2k85A8 GLN 53 HE21 -0.02 -0.02 0.05 -0.04 6.97 6.94 2k85A8 GLN 53 HE22 -0.02 0.05 0.03 -0.04 7.69 7.71 2k85A8 LYS 54 H -0.10 0.16 -0.08 -0.55 8.42 7.85 2k85A8 LYS 54 HA -0.08 0.09 0.43 -0.75 4.32 4.01 2k85A8 LYS 54 HB2 -0.12 0.03 0.02 -0.04 1.87 1.75 2k85A8 LYS 54 HB3 -0.04 0.06 -0.09 -0.04 1.79 1.67 2k85A8 LYS 54 HG2 -0.04 0.01 0.03 -0.04 1.46 1.41 2k85A8 LYS 54 HG3 -0.07 -0.00 0.01 -0.04 1.46 1.36 2k85A8 LYS 54 HD2 -0.07 0.05 -0.02 -0.04 1.69 1.61 2k85A8 LYS 54 HD3 -0.03 0.00 -0.03 -0.04 1.68 1.59 2k85A8 LYS 54 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2k85A8 LYS 54 HE3 -0.04 0.01 -0.00 -0.04 2.99 2.92 2k85A8 ALA 55 H -0.14 0.31 -0.39 -0.55 8.40 7.63 2k85A8 ALA 55 HA -0.09 0.06 0.45 -0.75 4.34 4.01 2k85A8 ALA 55 HB3 -0.16 0.04 0.06 -0.04 1.41 1.30 2k85A8 LYS 56 H -0.43 0.40 -0.37 -0.55 8.42 7.47 2k85A8 LYS 56 HA -2.16 0.01 0.49 -0.75 4.32 1.90 2k85A8 LYS 56 HB2 -1.41 0.03 0.17 -0.04 1.87 0.62 2k85A8 LYS 56 HB3 -0.48 0.17 0.30 -0.04 1.79 1.73 2k85A8 LYS 56 HG2 -0.36 0.02 -0.22 -0.04 1.46 0.86 2k85A8 LYS 56 HG3 -1.16 -0.11 0.06 -0.04 1.46 0.20 2k85A8 LYS 56 HD2 -0.05 -0.01 0.01 -0.04 1.69 1.59 2k85A8 LYS 56 HD3 -0.11 0.03 0.01 -0.04 1.68 1.57 2k85A8 LYS 56 HE2 0.04 0.03 -0.02 -0.04 2.99 3.01 2k85A8 LYS 56 HE3 0.26 -0.11 0.02 -0.04 2.99 3.11 2k85A8 LYS 57 H -0.23 0.61 -0.03 -0.55 8.42 8.21 2k85A8 LYS 57 HA -0.08 0.02 0.45 -0.75 4.32 3.95 2k85A8 LYS 57 HB2 -0.07 0.14 0.19 -0.04 1.87 2.09 2k85A8 LYS 57 HB3 -0.05 -0.01 0.04 -0.04 1.79 1.73 2k85A8 LYS 57 HG2 -0.11 0.14 0.07 -0.04 1.46 1.52 2k85A8 LYS 57 HG3 -0.06 -0.05 -0.04 -0.04 1.46 1.27 2k85A8 LYS 57 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 2k85A8 LYS 57 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 2k85A8 LYS 57 HE2 -0.05 -0.02 -0.03 -0.04 2.99 2.86 2k85A8 LYS 57 HE3 -0.04 -0.00 -0.03 -0.04 2.99 2.89 2k85A8 LEU 58 H -0.05 0.50 -0.36 -0.55 8.37 7.91 2k85A8 LEU 58 HA 0.06 0.01 0.47 -0.75 4.35 4.13 2k85A8 LEU 58 HB2 0.09 0.07 0.11 -0.04 1.64 1.86 2k85A8 LEU 58 HB3 0.27 0.16 0.17 -0.04 1.64 2.21 2k85A8 LEU 58 HG 0.38 0.02 -0.13 -0.04 1.64 1.87 2k85A8 LEU 58 HD13 0.09 -0.02 0.06 -0.04 0.93 1.02 2k85A8 LEU 58 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.82 2k85A8 PHE 59 H 0.13 0.65 -0.10 -0.55 8.34 8.47 2k85A8 PHE 59 HA 0.14 0.02 0.51 -0.75 4.62 4.54 2k85A8 PHE 59 HB2 0.28 -0.02 0.13 -0.04 3.15 3.50 2k85A8 PHE 59 HB3 -0.25 0.26 0.29 -0.04 3.06 3.32 2k85A8 PHE 59 HD2 0.16 0.06 0.01 -0.04 7.28 7.48 2k85A8 PHE 59 HE2 0.20 -0.04 -0.07 -0.04 7.38 7.42 2k85A8 PHE 59 HZ 0.17 0.02 -0.38 -0.04 7.32 7.08 2k85A8 LEU 60 H 0.00 0.55 -0.14 -0.55 8.37 8.23 2k85A8 LEU 60 HA -0.30 0.00 0.39 -0.75 4.35 3.69 2k85A8 LEU 60 HB2 -0.05 0.17 0.26 -0.04 1.64 1.98 2k85A8 LEU 60 HB3 -0.05 -0.01 -0.02 -0.04 1.64 1.52 2k85A8 LEU 60 HG -0.02 -0.03 0.03 -0.04 1.64 1.58 2k85A8 LEU 60 HD13 -0.04 -0.01 0.03 -0.04 0.93 0.87 2k85A8 LEU 60 HD23 0.08 -0.02 -0.05 -0.04 0.89 0.86 2k85A8 GLN 61 H -0.02 0.65 -0.08 -0.55 8.47 8.48 2k85A8 GLN 61 HA -0.03 0.01 0.47 -0.75 4.36 4.05 2k85A8 GLN 61 HB2 0.04 0.17 0.24 -0.04 2.15 2.56 2k85A8 GLN 61 HB3 -0.01 -0.04 0.01 -0.04 2.02 1.94 2k85A8 GLN 61 HG2 -0.02 0.33 0.14 -0.04 2.40 2.81 2k85A8 GLN 61 HG3 0.00 -0.07 0.02 -0.04 2.39 2.30 2k85A8 GLN 61 HE21 -0.03 0.01 -0.01 -0.04 6.97 6.89 2k85A8 GLN 61 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.58 2k85A8 HIS 62 H 0.11 0.67 -0.01 -0.55 8.41 8.64 2k85A8 HIS 62 HA 0.03 -0.02 0.48 -0.75 4.63 4.37 2k85A8 HIS 62 HB2 0.04 0.01 0.14 -0.04 3.26 3.41 2k85A8 HIS 62 HB3 0.01 0.07 0.06 -0.04 3.20 3.30 2k85A8 HIS 62 HD2 0.05 -0.00 -0.20 -0.04 6.97 6.77 2k85A8 HIS 62 HE1 0.06 -0.02 0.01 -0.04 7.75 7.76 2k85A8 ILE 63 H -0.13 0.66 -0.25 -0.55 8.25 7.98 2k85A8 ILE 63 HA -0.11 -0.04 0.44 -0.75 4.18 3.72 2k85A8 ILE 63 HB -0.26 0.27 0.27 -0.04 1.89 2.13 2k85A8 ILE 63 HG12 -0.95 0.37 -0.01 -0.04 1.49 0.85 2k85A8 ILE 63 HG13 -0.90 -0.11 -0.06 -0.04 1.21 0.11 2k85A8 ILE 63 HG23 -0.25 -0.02 -0.05 -0.04 0.93 0.57 2k85A8 ILE 63 HD13 -0.16 0.00 0.00 -0.04 0.88 0.68 2k85A8 HIS 64 H 0.03 0.52 -0.18 -0.55 8.41 8.23 2k85A8 HIS 64 HA 0.00 -0.02 0.40 -0.75 4.63 4.26 2k85A8 HIS 64 HB2 -0.00 -0.08 0.13 -0.04 3.26 3.27 2k85A8 HIS 64 HB3 -0.02 0.27 0.29 -0.04 3.20 3.70 2k85A8 HIS 64 HD2 0.02 -0.07 0.01 -0.04 6.97 6.89 2k85A8 HIS 64 HE1 -0.28 0.18 0.08 -0.04 7.75 7.68 2k85A8 ARG 65 H 0.16 0.53 -0.03 -0.55 8.46 8.57 2k85A8 ARG 65 HA 0.22 0.04 0.12 -0.75 4.34 3.97 2k85A8 ARG 65 HB2 -0.16 0.20 0.21 -0.04 1.90 2.10 2k85A8 ARG 65 HB3 -0.01 -0.08 -0.02 -0.04 1.80 1.65 2k85A8 ARG 65 HG2 0.04 -0.07 0.03 -0.04 1.67 1.64 2k85A8 ARG 65 HG3 0.05 0.11 0.07 -0.04 1.67 1.86 2k85A8 ARG 65 HD2 0.03 -0.07 -0.14 -0.04 3.22 3.00 2k85A8 ARG 65 HD3 0.10 -0.05 -0.07 -0.04 3.22 3.15 2k85A8 LEU 66 H -0.17 0.81 -0.19 -0.55 8.37 8.26 2k85A8 LEU 66 HA -0.07 -0.03 0.38 -0.75 4.35 3.87 2k85A8 LEU 66 HB2 0.04 0.26 0.17 -0.04 1.64 2.08 2k85A8 LEU 66 HB3 0.04 -0.05 -0.09 -0.04 1.64 1.50 2k85A8 LEU 66 HG -0.57 0.29 0.00 -0.04 1.64 1.32 2k85A8 LEU 66 HD13 0.10 -0.09 -0.17 -0.04 0.93 0.72 2k85A8 LEU 66 HD23 -0.04 0.09 0.09 -0.04 0.89 0.99 2k85A8 LYS 67 H 0.06 0.47 -0.29 -0.55 8.42 8.10 2k85A8 LYS 67 HA 0.09 -0.02 0.52 -0.75 4.32 4.16 2k85A8 LYS 67 HB2 -0.48 0.12 0.13 -0.04 1.87 1.60 2k85A8 LYS 67 HB3 -0.30 -0.13 0.07 -0.04 1.79 1.39 2k85A8 LYS 67 HG2 -0.29 -0.08 0.03 -0.04 1.46 1.08 2k85A8 LYS 67 HG3 -0.16 0.32 0.21 -0.04 1.46 1.79 2k85A8 LYS 67 HD2 -0.39 -0.06 0.01 -0.04 1.69 1.20 2k85A8 LYS 67 HD3 -0.58 -0.06 -0.05 -0.04 1.68 0.95 2k85A8 LYS 67 HE2 -0.17 -0.06 -0.06 -0.04 2.99 2.66 2k85A8 LYS 67 HE3 -0.37 0.12 0.07 -0.04 2.99 2.77 2k85A8 HIS 68 H 0.19 0.68 -0.17 -0.55 8.41 8.56 2k85A8 HIS 68 HA -0.03 -0.02 0.57 -0.75 4.63 4.40 2k85A8 HIS 68 HB2 -0.05 -0.07 0.02 -0.04 3.26 3.12 2k85A8 HIS 68 HB3 -0.07 0.12 -0.10 -0.04 3.20 3.12 2k85A8 HIS 68 HD2 -0.10 -0.04 -0.03 -0.04 6.97 6.75 2k85A8 HIS 68 HE1 -0.98 -0.08 0.03 -0.04 7.75 6.68 2k85A8 GLU 69 H 0.08 0.20 0.07 -0.55 8.60 8.40 2k85A8 GLU 69 HA 0.12 0.16 0.71 -0.75 4.29 4.52 2k85A8 GLU 69 HB2 0.05 0.17 0.11 -0.04 2.09 2.38 2k85A8 GLU 69 HB3 0.04 -0.04 0.09 -0.04 1.99 2.03 2k85A8 GLU 69 HG2 0.04 -0.02 0.07 -0.04 2.34 2.38 2k85A8 GLU 69 HG3 0.06 -0.05 0.05 -0.04 2.34 2.36