============================================================================= 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 -1.679 -0.989 -0.073 -99.200 -91.000 TRP 13 1.040 -0.505 2.002 9.519 -99.200 -91.000 TRP6 13 1.020 -1.734 0.126 10.150 -99.200 -91.000 HIS 22 0.900 14.007 6.103 0.354 -99.200 -91.000 TRP 26 1.040 4.852 -4.671 -5.294 -99.200 -91.000 TRP6 26 1.020 3.243 -4.162 -3.657 -99.200 -91.000 TYR 39 0.840 -0.398 -7.481 -0.133 -99.200 -91.000 TYR 42 0.840 -5.288 -0.116 -2.745 -99.200 -91.000 TYR 44 0.840 -11.809 -8.476 -3.686 -99.200 -91.000 PHE 55 1.000 7.435 -0.356 -2.420 -99.200 -91.000 HIS 58 0.900 4.753 5.260 2.656 -99.200 -91.000 HIS 60 0.900 7.521 11.986 -3.611 -99.200 -91.000 HIS 64 0.900 11.090 13.370 -2.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k85A11 SER 5 H 0.02 0.22 0.13 -0.55 8.46 8.28 2k85A11 SER 5 HA 0.02 0.02 0.20 -0.75 4.49 3.98 2k85A11 SER 5 HB2 0.01 0.02 0.03 -0.04 3.95 3.97 2k85A11 SER 5 HB3 0.01 0.05 0.07 -0.04 3.93 4.03 2k85A11 GLN 6 H 0.02 0.24 0.13 -0.55 8.47 8.31 2k85A11 GLN 6 HA 0.02 0.18 0.54 -0.75 4.36 4.35 2k85A11 GLN 6 HB2 0.02 0.04 0.08 -0.04 2.15 2.25 2k85A11 GLN 6 HB3 0.02 -0.00 0.16 -0.04 2.02 2.16 2k85A11 GLN 6 HG2 0.02 0.06 0.03 -0.04 2.40 2.46 2k85A11 GLN 6 HG3 0.02 -0.03 0.08 -0.04 2.39 2.42 2k85A11 GLN 6 HE21 0.01 0.05 0.01 -0.04 6.97 7.00 2k85A11 GLN 6 HE22 0.01 -0.00 0.02 -0.04 7.69 7.68 2k85A11 GLN 7 H 0.03 0.17 -0.41 -0.55 8.47 7.72 2k85A11 GLN 7 HA 0.06 -0.01 0.32 -0.75 4.36 3.97 2k85A11 GLN 7 HB2 0.04 0.04 0.06 -0.04 2.15 2.25 2k85A11 GLN 7 HB3 0.05 0.10 -0.05 -0.04 2.02 2.08 2k85A11 GLN 7 HG2 0.07 0.09 -0.03 -0.04 2.40 2.49 2k85A11 GLN 7 HG3 0.08 -0.03 -0.01 -0.04 2.39 2.39 2k85A11 GLN 7 HE21 0.07 0.05 -0.02 -0.04 6.97 7.04 2k85A11 GLN 7 HE22 0.07 0.03 -0.02 -0.04 7.69 7.73 2k85A11 ILE 8 H 0.04 0.28 -0.49 -0.55 8.25 7.53 2k85A11 ILE 8 HA 0.05 0.08 0.32 -0.75 4.18 3.87 2k85A11 ILE 8 HB 0.03 0.03 0.02 -0.04 1.89 1.93 2k85A11 ILE 8 HG12 0.02 0.00 0.02 -0.04 1.49 1.49 2k85A11 ILE 8 HG13 0.03 -0.02 0.05 -0.04 1.21 1.23 2k85A11 ILE 8 HG23 0.02 0.01 0.02 -0.04 0.93 0.94 2k85A11 ILE 8 HD13 0.01 0.01 0.04 -0.04 0.88 0.90 2k85A11 ALA 9 H 0.05 0.37 -0.46 -0.55 8.40 7.81 2k85A11 ALA 9 HA 0.06 0.23 0.95 -0.75 4.34 4.83 2k85A11 ALA 9 HB3 0.03 0.02 0.06 -0.04 1.41 1.49 2k85A11 THR 10 H 0.05 0.63 0.22 -0.55 8.28 8.64 2k85A11 THR 10 HA 0.05 0.08 0.28 -0.75 4.39 4.05 2k85A11 THR 10 HB 0.05 0.03 -0.02 -0.04 4.32 4.34 2k85A11 THR 10 HG23 0.03 0.03 0.03 -0.04 1.22 1.26 2k85A11 ALA 11 H 0.09 0.32 -0.08 -0.55 8.40 8.19 2k85A11 ALA 11 HA 0.13 0.05 0.49 -0.75 4.34 4.26 2k85A11 ALA 11 HB3 0.16 0.03 0.06 -0.04 1.41 1.62 2k85A11 LYS 12 H 0.13 0.22 -0.33 -0.55 8.42 7.88 2k85A11 LYS 12 HA -0.35 0.04 0.46 -0.75 4.32 3.72 2k85A11 LYS 12 HB2 0.26 0.03 0.07 -0.04 1.87 2.19 2k85A11 LYS 12 HB3 0.08 0.16 0.16 -0.04 1.79 2.14 2k85A11 LYS 12 HG2 -0.01 0.02 -0.26 -0.04 1.46 1.16 2k85A11 LYS 12 HG3 -0.28 -0.06 -0.03 -0.04 1.46 1.05 2k85A11 LYS 12 HD2 0.19 -0.02 0.00 -0.04 1.69 1.82 2k85A11 LYS 12 HD3 0.08 0.06 0.04 -0.04 1.68 1.81 2k85A11 LYS 12 HE2 0.02 -0.03 -0.05 -0.04 2.99 2.90 2k85A11 LYS 12 HE3 0.06 0.00 -0.02 -0.04 2.99 3.00 2k85A11 ASP 13 H 0.06 0.84 0.06 -0.55 8.40 8.82 2k85A11 ASP 13 HA 0.05 0.04 0.34 -0.75 4.63 4.30 2k85A11 ASP 13 HB2 0.05 0.04 0.05 -0.04 2.71 2.81 2k85A11 ASP 13 HB3 0.06 -0.03 0.09 -0.04 2.70 2.78 2k85A11 LYS 14 H 0.11 0.60 -0.33 -0.55 8.42 8.24 2k85A11 LYS 14 HA 0.23 0.07 0.54 -0.75 4.32 4.40 2k85A11 LYS 14 HB2 0.12 0.06 0.13 -0.04 1.87 2.15 2k85A11 LYS 14 HB3 0.18 0.04 0.15 -0.04 1.79 2.12 2k85A11 LYS 14 HG2 0.37 -0.06 -0.08 -0.04 1.46 1.65 2k85A11 LYS 14 HG3 0.28 0.01 0.07 -0.04 1.46 1.77 2k85A11 LYS 14 HD2 0.10 0.01 -0.01 -0.04 1.69 1.75 2k85A11 LYS 14 HD3 0.17 -0.04 -0.01 -0.04 1.68 1.75 2k85A11 LYS 14 HE2 0.05 0.02 -0.00 -0.04 2.99 3.02 2k85A11 LYS 14 HE3 0.07 0.00 -0.01 -0.04 2.99 3.01 2k85A11 TYR 15 H 0.17 0.61 -0.10 -0.55 8.29 8.42 2k85A11 TYR 15 HA 0.01 -0.09 0.45 -0.75 4.56 4.17 2k85A11 TYR 15 HB2 -0.09 0.04 0.11 -0.04 3.06 3.08 2k85A11 TYR 15 HB3 -0.41 0.19 0.24 -0.04 2.98 2.95 2k85A11 TYR 15 HD2 -0.10 0.04 -0.23 -0.04 7.15 6.83 2k85A11 TYR 15 HE2 0.27 0.01 -0.03 -0.04 6.85 7.06 2k85A11 GLU 16 H 0.07 0.79 -0.22 -0.55 8.60 8.70 2k85A11 GLU 16 HA -0.09 -0.01 0.36 -0.75 4.29 3.80 2k85A11 GLU 16 HB2 0.06 0.25 0.14 -0.04 2.09 2.51 2k85A11 GLU 16 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 2k85A11 GLU 16 HG2 0.06 -0.07 -0.06 -0.04 2.34 2.23 2k85A11 GLU 16 HG3 0.02 0.22 -0.35 -0.04 2.34 2.19 2k85A11 TRP 17 H 0.19 0.33 -0.36 -0.55 7.97 7.57 2k85A11 TRP 17 HA -0.10 0.11 0.70 -0.75 4.62 4.57 2k85A11 TRP 17 HB2 -0.03 -0.01 0.09 -0.04 3.23 3.24 2k85A11 TRP 17 HB3 -0.03 0.13 0.22 -0.04 3.23 3.50 2k85A11 TRP 17 HD1 -0.02 0.03 -0.03 -0.04 7.22 7.15 2k85A11 TRP 17 HE1 -0.01 0.04 -0.05 -0.04 10.20 10.14 2k85A11 TRP 17 HE3 -0.01 0.09 0.03 -0.04 7.59 7.66 2k85A11 TRP 17 HZ2 -0.01 0.02 -0.03 -0.04 7.44 7.39 2k85A11 TRP 17 HZ3 0.01 -0.07 -0.01 -0.04 7.13 7.01 2k85A11 TRP 17 HH2 -0.00 -0.01 -0.02 -0.04 7.19 7.12 2k85A11 LEU 18 H -0.14 0.61 0.03 -0.55 8.37 8.33 2k85A11 LEU 18 HA -1.13 0.02 0.36 -0.75 4.35 2.84 2k85A11 LEU 18 HB2 -0.39 0.12 0.29 -0.04 1.64 1.62 2k85A11 LEU 18 HB3 -0.36 -0.02 -0.00 -0.04 1.64 1.21 2k85A11 LEU 18 HG 0.00 -0.21 -0.02 -0.04 1.64 1.37 2k85A11 LEU 18 HD13 -0.30 0.01 0.03 -0.04 0.93 0.62 2k85A11 LEU 18 HD23 -0.05 0.05 -0.10 -0.04 0.89 0.74 2k85A11 VAL 19 H -0.56 0.81 -0.13 -0.55 8.24 7.80 2k85A11 VAL 19 HA -0.23 -0.03 0.40 -0.75 4.13 3.51 2k85A11 VAL 19 HB -0.58 0.03 0.05 -0.04 2.12 1.58 2k85A11 VAL 19 HG13 -0.38 0.06 -0.09 -0.04 0.97 0.52 2k85A11 VAL 19 HG23 0.26 -0.03 0.01 -0.04 0.95 1.15 2k85A11 SER 20 H -0.43 0.29 -0.41 -0.55 8.46 7.36 2k85A11 SER 20 HA -0.20 0.15 0.59 -0.75 4.49 4.28 2k85A11 SER 20 HB2 0.12 -0.04 0.12 -0.04 3.95 4.11 2k85A11 SER 20 HB3 -0.52 0.07 0.18 -0.04 3.93 3.62 2k85A11 ARG 21 H -0.48 0.42 -0.33 -0.55 8.46 7.52 2k85A11 ARG 21 HA -0.06 0.06 0.46 -0.75 4.34 4.05 2k85A11 ARG 21 HB2 -0.31 -0.10 0.05 -0.04 1.90 1.50 2k85A11 ARG 21 HB3 -1.64 0.15 -0.01 -0.04 1.80 0.26 2k85A11 ARG 21 HG2 -0.62 0.35 0.05 -0.04 1.67 1.42 2k85A11 ARG 21 HG3 -0.34 -0.04 -0.29 -0.04 1.67 0.96 2k85A11 ARG 21 HD2 -1.23 -0.03 -0.04 -0.04 3.22 1.87 2k85A11 ARG 21 HD3 -1.35 -0.12 0.00 -0.04 3.22 1.71 2k85A11 ILE 22 H -0.23 0.19 -0.38 -0.55 8.25 7.29 2k85A11 ILE 22 HA -0.10 0.12 0.77 -0.75 4.18 4.23 2k85A11 ILE 22 HB -0.12 -0.06 0.20 -0.04 1.89 1.87 2k85A11 ILE 22 HG12 -0.28 0.06 -0.14 -0.04 1.49 1.09 2k85A11 ILE 22 HG13 -0.24 -0.06 -0.03 -0.04 1.21 0.83 2k85A11 ILE 22 HG23 -0.10 -0.03 -0.07 -0.04 0.93 0.68 2k85A11 ILE 22 HD13 -0.17 -0.02 -0.13 -0.04 0.88 0.53 2k85A11 VAL 23 H 0.01 0.37 0.16 -0.55 8.24 8.23 2k85A11 VAL 23 HA 0.12 -0.16 0.54 -0.75 4.13 3.86 2k85A11 VAL 23 HB 0.30 0.25 0.14 -0.04 2.12 2.77 2k85A11 VAL 23 HG13 0.27 -0.04 -0.12 -0.04 0.97 1.04 2k85A11 VAL 23 HG23 0.40 -0.03 0.05 -0.04 0.95 1.33 2k85A11 LYS 24 H 0.07 -0.18 0.23 -0.55 8.42 7.99 2k85A11 LYS 24 HA 0.09 0.34 0.89 -0.75 4.32 4.89 2k85A11 LYS 24 HB2 0.04 0.19 -0.18 -0.04 1.87 1.88 2k85A11 LYS 24 HB3 0.02 -0.12 0.08 -0.04 1.79 1.73 2k85A11 LYS 24 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.35 2k85A11 LYS 24 HG3 0.03 -0.01 -0.04 -0.04 1.46 1.40 2k85A11 LYS 24 HD2 0.04 -0.03 -0.03 -0.04 1.69 1.63 2k85A11 LYS 24 HD3 0.05 -0.04 0.02 -0.04 1.68 1.66 2k85A11 LYS 24 HE2 0.10 -0.02 0.13 -0.04 2.99 3.16 2k85A11 LYS 24 HE3 0.06 -0.00 -0.32 -0.04 2.99 2.68 2k85A11 ASN 25 H 0.01 -0.06 0.20 -0.55 8.53 8.14 2k85A11 ASN 25 HA -0.12 0.32 0.63 -0.75 4.76 4.84 2k85A11 ASN 25 HB2 -0.05 0.04 0.08 -0.04 2.88 2.90 2k85A11 ASN 25 HB3 -0.08 -0.15 0.04 -0.04 2.79 2.55 2k85A11 ASN 25 HD21 -0.06 0.00 0.00 -0.04 7.03 6.94 2k85A11 ASN 25 HD22 -0.08 0.02 0.03 -0.04 7.74 7.67 2k85A11 HIS 26 H 0.05 0.01 -0.25 -0.55 8.41 7.68 2k85A11 HIS 26 HA 0.01 -0.01 0.26 -0.75 4.63 4.13 2k85A11 HIS 26 HB2 -0.09 -0.07 0.18 -0.04 3.26 3.24 2k85A11 HIS 26 HB3 -0.07 0.08 -0.13 -0.04 3.20 3.04 2k85A11 HIS 26 HD2 -0.03 -0.11 -0.35 -0.04 6.97 6.44 2k85A11 HIS 26 HE1 -0.08 -0.00 -0.01 -0.04 7.75 7.61 2k85A11 ASN 27 H -0.07 -0.06 -1.07 -0.55 8.53 6.78 2k85A11 ASN 27 HA 0.12 0.23 0.66 -0.75 4.76 5.02 2k85A11 ASN 27 HB2 -0.09 -0.04 0.00 -0.04 2.88 2.71 2k85A11 ASN 27 HB3 0.00 -0.03 0.14 -0.04 2.79 2.86 2k85A11 ASN 27 HD21 -0.56 0.39 0.05 -0.04 7.03 6.87 2k85A11 ASN 27 HD22 -0.14 -0.03 -0.00 -0.04 7.74 7.53 2k85A11 GLU 28 H 0.16 -0.07 -0.70 -0.55 8.60 7.45 2k85A11 GLU 28 HA 0.10 0.16 0.63 -0.75 4.29 4.42 2k85A11 GLU 28 HB2 0.34 0.01 -0.08 -0.04 2.09 2.31 2k85A11 GLU 28 HB3 0.15 -0.04 -0.01 -0.04 1.99 2.05 2k85A11 GLU 28 HG2 0.10 0.07 -0.03 -0.04 2.34 2.44 2k85A11 GLU 28 HG3 0.05 0.09 -0.02 -0.04 2.34 2.42 2k85A11 ASN 29 H 0.07 0.16 0.09 -0.55 8.53 8.30 2k85A11 ASN 29 HA 0.28 0.27 0.87 -0.75 4.76 5.43 2k85A11 ASN 29 HB2 0.04 0.01 0.08 -0.04 2.88 2.97 2k85A11 ASN 29 HB3 0.05 -0.13 -0.02 -0.04 2.79 2.66 2k85A11 ASN 29 HD21 0.04 -0.04 -0.03 -0.04 7.03 6.96 2k85A11 ASN 29 HD22 0.06 0.07 -0.04 -0.04 7.74 7.79 2k85A11 TRP 30 H 0.23 0.28 0.10 -0.55 7.97 8.04 2k85A11 TRP 30 HA -1.22 0.10 0.21 -0.75 4.62 2.96 2k85A11 TRP 30 HB2 -0.28 0.11 0.12 -0.04 3.23 3.13 2k85A11 TRP 30 HB3 -0.06 -0.02 0.16 -0.04 3.23 3.27 2k85A11 TRP 30 HD1 0.01 -0.01 -0.04 -0.04 7.22 7.14 2k85A11 TRP 30 HE1 0.05 0.01 -0.04 -0.04 10.20 10.18 2k85A11 TRP 30 HE3 -0.65 -0.02 0.01 -0.04 7.59 6.89 2k85A11 TRP 30 HZ2 0.18 -0.01 -0.00 -0.04 7.44 7.56 2k85A11 TRP 30 HZ3 0.18 0.04 -0.10 -0.04 7.13 7.21 2k85A11 TRP 30 HH2 0.49 0.02 -0.13 -0.04 7.19 7.53 2k85A11 LEU 31 H -0.07 0.12 -0.12 -0.55 8.37 7.75 2k85A11 LEU 31 HA -0.72 0.11 0.33 -0.75 4.35 3.32 2k85A11 LEU 31 HB2 -0.10 -0.04 0.08 -0.04 1.64 1.55 2k85A11 LEU 31 HB3 -0.15 0.08 0.01 -0.04 1.64 1.54 2k85A11 LEU 31 HG 0.02 0.08 0.02 -0.04 1.64 1.71 2k85A11 LEU 31 HD13 -0.05 0.01 -0.01 -0.04 0.93 0.84 2k85A11 LEU 31 HD23 0.21 -0.02 0.04 -0.04 0.89 1.08 2k85A11 SER 32 H -0.18 0.09 -0.13 -0.55 8.46 7.69 2k85A11 SER 32 HA -0.18 0.09 0.59 -0.75 4.49 4.24 2k85A11 SER 32 HB2 -0.09 0.06 0.17 -0.04 3.95 4.05 2k85A11 SER 32 HB3 -0.10 0.03 0.02 -0.04 3.93 3.84 2k85A11 VAL 33 H -0.32 0.58 -0.11 -0.55 8.24 7.85 2k85A11 VAL 33 HA -0.22 0.09 0.64 -0.75 4.13 3.88 2k85A11 VAL 33 HB -0.19 0.02 0.00 -0.04 2.12 1.91 2k85A11 VAL 33 HG13 -0.01 -0.01 -0.06 -0.04 0.97 0.85 2k85A11 VAL 33 HG23 -0.51 0.13 -0.21 -0.04 0.95 0.32 2k85A11 SER 34 H -0.73 0.46 -0.30 -0.55 8.46 7.35 2k85A11 SER 34 HA -0.97 0.03 0.56 -0.75 4.49 3.35 2k85A11 SER 34 HB2 -0.70 0.21 0.17 -0.04 3.95 3.59 2k85A11 SER 34 HB3 -0.53 -0.04 -0.01 -0.04 3.93 3.31 2k85A11 ARG 35 H -0.38 0.42 -0.09 -0.55 8.46 7.86 2k85A11 ARG 35 HA -0.20 0.02 0.44 -0.75 4.34 3.85 2k85A11 ARG 35 HB2 -0.19 0.43 0.31 -0.04 1.90 2.40 2k85A11 ARG 35 HB3 -0.14 -0.02 0.02 -0.04 1.80 1.62 2k85A11 ARG 35 HG2 -0.21 0.24 0.24 -0.04 1.67 1.90 2k85A11 ARG 35 HG3 -0.13 -0.06 0.10 -0.04 1.67 1.54 2k85A11 ARG 35 HD2 -0.11 0.01 0.04 -0.04 3.22 3.12 2k85A11 ARG 35 HD3 -0.14 -0.00 0.04 -0.04 3.22 3.07 2k85A11 LYS 36 H -0.24 0.45 -0.16 -0.55 8.42 7.92 2k85A11 LYS 36 HA -0.15 0.04 0.40 -0.75 4.32 3.86 2k85A11 LYS 36 HB2 -0.22 0.09 0.18 -0.04 1.87 1.88 2k85A11 LYS 36 HB3 -0.15 0.02 0.03 -0.04 1.79 1.64 2k85A11 LYS 36 HG2 -0.12 -0.03 0.06 -0.04 1.46 1.32 2k85A11 LYS 36 HG3 -0.18 0.44 0.26 -0.04 1.46 1.94 2k85A11 LYS 36 HD2 -0.11 -0.08 -0.00 -0.04 1.69 1.46 2k85A11 LYS 36 HD3 -0.09 0.04 -0.01 -0.04 1.68 1.59 2k85A11 LYS 36 HE2 -0.07 0.01 -0.03 -0.04 2.99 2.86 2k85A11 LYS 36 HE3 -0.09 -0.05 -0.18 -0.04 2.99 2.63 2k85A11 MET 37 H -0.38 0.70 -0.10 -0.55 8.47 8.14 2k85A11 MET 37 HA -0.26 0.02 0.21 -0.75 4.52 3.73 2k85A11 MET 37 HB2 -0.58 0.30 0.22 -0.04 2.15 2.04 2k85A11 MET 37 HB3 -0.68 -0.11 -0.01 -0.04 2.03 1.19 2k85A11 MET 37 HG2 -0.24 -0.06 -0.03 -0.04 2.63 2.27 2k85A11 MET 37 HG3 -0.25 0.04 -0.00 -0.04 2.56 2.31 2k85A11 MET 37 HE3 0.10 -0.00 -0.12 -0.04 2.10 2.03 2k85A11 GLN 38 H -0.42 0.45 -0.73 -0.55 8.47 7.23 2k85A11 GLN 38 HA 0.08 -0.04 0.38 -0.75 4.36 4.02 2k85A11 GLN 38 HB2 0.07 -0.12 0.08 -0.04 2.15 2.14 2k85A11 GLN 38 HB3 -0.19 0.21 0.11 -0.04 2.02 2.11 2k85A11 GLN 38 HG2 -0.09 -0.08 0.06 -0.04 2.40 2.25 2k85A11 GLN 38 HG3 -0.12 0.20 0.05 -0.04 2.39 2.48 2k85A11 GLN 38 HE21 -0.02 -0.07 -0.11 -0.04 6.97 6.74 2k85A11 GLN 38 HE22 -0.05 0.07 -0.06 -0.04 7.69 7.60 2k85A11 ALA 39 H -0.12 0.48 -0.29 -0.55 8.40 7.92 2k85A11 ALA 39 HA -0.01 0.06 0.55 -0.75 4.34 4.19 2k85A11 ALA 39 HB3 -0.05 0.01 0.14 -0.04 1.41 1.47 2k85A11 SER 40 H 0.04 0.34 -1.02 -0.55 8.46 7.27 2k85A11 SER 40 HA 0.03 0.20 0.87 -0.75 4.49 4.83 2k85A11 SER 40 HB2 0.03 -0.03 0.15 -0.04 3.95 4.06 2k85A11 SER 40 HB3 -0.03 -0.09 0.07 -0.04 3.93 3.85 2k85A11 PRO 41 HA 0.07 0.11 0.38 -0.51 4.44 4.49 2k85A11 PRO 41 HB2 0.07 0.01 -0.03 -0.04 2.28 2.30 2k85A11 PRO 41 HB3 0.05 0.08 0.11 -0.04 2.02 2.22 2k85A11 PRO 41 HG2 0.09 -0.01 0.11 -0.04 2.03 2.18 2k85A11 PRO 41 HG3 0.06 0.10 0.09 -0.04 2.03 2.24 2k85A11 PRO 41 HD2 0.06 0.15 0.27 -0.04 3.68 4.12 2k85A11 PRO 41 HD3 0.05 0.24 0.11 -0.04 3.65 4.00 2k85A11 GLU 42 H 0.12 0.18 -0.22 -0.55 8.60 8.15 2k85A11 GLU 42 HA 0.17 0.05 0.33 -0.75 4.29 4.09 2k85A11 GLU 42 HB2 0.13 0.03 0.05 -0.04 2.09 2.25 2k85A11 GLU 42 HB3 0.22 0.03 -0.09 -0.04 1.99 2.11 2k85A11 GLU 42 HG2 0.24 0.05 -0.09 -0.04 2.34 2.50 2k85A11 GLU 42 HG3 0.17 -0.01 0.01 -0.04 2.34 2.47 2k85A11 TYR 43 H 0.27 0.19 -0.20 -0.55 8.29 8.00 2k85A11 TYR 43 HA 0.60 0.01 0.45 -0.75 4.56 4.87 2k85A11 TYR 43 HB2 0.14 -0.06 0.06 -0.04 3.06 3.16 2k85A11 TYR 43 HB3 0.07 0.36 0.16 -0.04 2.98 3.53 2k85A11 TYR 43 HD2 0.28 0.05 -0.09 -0.04 7.15 7.35 2k85A11 TYR 43 HE2 0.03 -0.02 -0.08 -0.04 6.85 6.74 2k85A11 GLN 44 H 0.21 0.44 -0.19 -0.55 8.47 8.38 2k85A11 GLN 44 HA -0.18 0.03 0.36 -0.75 4.36 3.82 2k85A11 GLN 44 HB2 0.04 0.05 0.23 -0.04 2.15 2.43 2k85A11 GLN 44 HB3 0.00 -0.03 0.01 -0.04 2.02 1.97 2k85A11 GLN 44 HG2 0.21 0.24 0.09 -0.04 2.40 2.90 2k85A11 GLN 44 HG3 0.08 -0.06 -0.03 -0.04 2.39 2.34 2k85A11 GLN 44 HE21 0.08 0.06 0.05 -0.04 6.97 7.13 2k85A11 GLN 44 HE22 0.09 -0.08 0.04 -0.04 7.69 7.70 2k85A11 ASP 45 H 0.07 0.81 0.08 -0.55 8.40 8.81 2k85A11 ASP 45 HA 0.03 0.02 0.35 -0.75 4.63 4.27 2k85A11 ASP 45 HB2 0.12 0.07 0.16 -0.04 2.71 3.02 2k85A11 ASP 45 HB3 0.11 -0.06 -0.01 -0.04 2.70 2.69 2k85A11 TYR 46 H 0.19 0.67 -0.21 -0.55 8.29 8.39 2k85A11 TYR 46 HA -0.02 -0.02 0.38 -0.75 4.56 4.14 2k85A11 TYR 46 HB2 0.00 0.04 0.04 -0.04 3.06 3.11 2k85A11 TYR 46 HB3 -0.25 0.10 0.10 -0.04 2.98 2.89 2k85A11 TYR 46 HD2 -0.49 0.00 -0.15 -0.04 7.15 6.47 2k85A11 TYR 46 HE2 -0.21 -0.01 -0.13 -0.04 6.85 6.46 2k85A11 VAL 47 H -0.06 0.60 -0.21 -0.55 8.24 8.02 2k85A11 VAL 47 HA -0.22 -0.05 0.41 -0.75 4.13 3.52 2k85A11 VAL 47 HB -0.27 0.21 0.08 -0.04 2.12 2.09 2k85A11 VAL 47 HG13 -0.03 -0.06 -0.19 -0.04 0.97 0.65 2k85A11 VAL 47 HG23 -0.11 0.02 -0.03 -0.04 0.95 0.79 2k85A11 TYR 48 H 0.05 0.36 -0.45 -0.55 8.29 7.69 2k85A11 TYR 48 HA -0.08 0.03 0.45 -0.75 4.56 4.21 2k85A11 TYR 48 HB2 -0.05 -0.04 0.01 -0.04 3.06 2.93 2k85A11 TYR 48 HB3 -0.06 0.16 0.21 -0.04 2.98 3.25 2k85A11 TYR 48 HD2 -0.03 0.03 -0.01 -0.04 7.15 7.09 2k85A11 TYR 48 HE2 -0.02 -0.04 -0.04 -0.04 6.85 6.71 2k85A11 LEU 49 H 0.03 0.55 0.00 -0.55 8.37 8.40 2k85A11 LEU 49 HA -0.34 0.02 0.43 -0.75 4.35 3.71 2k85A11 LEU 49 HB2 -0.24 -0.07 0.21 -0.04 1.64 1.50 2k85A11 LEU 49 HB3 -0.11 -0.04 0.02 -0.04 1.64 1.47 2k85A11 LEU 49 HG 0.15 0.51 0.14 -0.04 1.64 2.39 2k85A11 LEU 49 HD13 0.09 -0.05 -0.08 -0.04 0.93 0.85 2k85A11 LEU 49 HD23 0.15 -0.03 -0.02 -0.04 0.89 0.95 2k85A11 GLU 50 H -0.46 0.47 0.07 -0.55 8.60 8.14 2k85A11 GLU 50 HA -0.24 0.09 0.46 -0.75 4.29 3.84 2k85A11 GLU 50 HB2 -0.97 0.09 0.16 -0.04 2.09 1.33 2k85A11 GLU 50 HB3 -0.34 -0.11 -0.02 -0.04 1.99 1.47 2k85A11 GLU 50 HG2 -0.43 -0.03 0.02 -0.04 2.34 1.85 2k85A11 GLU 50 HG3 -0.39 -0.02 0.00 -0.04 2.34 1.89 2k85A11 GLY 51 H -0.36 0.22 0.13 -0.55 8.43 7.87 2k85A11 GLY 51 HA2 -0.12 0.39 0.37 -0.51 4.01 4.14 2k85A11 GLY 51 HA3 -0.11 0.12 0.92 -0.51 4.01 4.42 2k85A11 THR 52 H 0.00 0.28 0.20 -0.55 8.28 8.21 2k85A11 THR 52 HA 0.21 0.13 0.43 -0.75 4.39 4.40 2k85A11 THR 52 HB 0.19 0.01 0.00 -0.04 4.32 4.48 2k85A11 THR 52 HG23 0.53 0.01 0.03 -0.04 1.22 1.76 2k85A11 GLN 53 H -0.02 0.13 -0.22 -0.55 8.47 7.82 2k85A11 GLN 53 HA -0.07 0.12 0.42 -0.75 4.36 4.07 2k85A11 GLN 53 HB2 -0.05 0.00 0.11 -0.04 2.15 2.17 2k85A11 GLN 53 HB3 -0.05 0.07 -0.02 -0.04 2.02 1.98 2k85A11 GLN 53 HG2 -0.01 0.09 0.03 -0.04 2.40 2.46 2k85A11 GLN 53 HG3 0.00 0.02 0.02 -0.04 2.39 2.39 2k85A11 GLN 53 HE21 0.03 0.04 0.04 -0.04 6.97 7.04 2k85A11 GLN 53 HE22 0.04 0.04 0.00 -0.04 7.69 7.73 2k85A11 LYS 54 H -0.08 0.20 -0.12 -0.55 8.42 7.86 2k85A11 LYS 54 HA -0.05 0.08 0.42 -0.75 4.32 4.02 2k85A11 LYS 54 HB2 -0.11 0.06 -0.07 -0.04 1.87 1.71 2k85A11 LYS 54 HB3 0.00 0.04 -0.01 -0.04 1.79 1.79 2k85A11 LYS 54 HG2 -0.05 -0.00 -0.00 -0.04 1.46 1.37 2k85A11 LYS 54 HG3 -0.08 0.00 -0.01 -0.04 1.46 1.33 2k85A11 LYS 54 HD2 -0.09 0.01 -0.03 -0.04 1.69 1.54 2k85A11 LYS 54 HD3 -0.03 0.00 -0.01 -0.04 1.68 1.60 2k85A11 LYS 54 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.88 2k85A11 LYS 54 HE3 -0.08 0.09 0.01 -0.04 2.99 2.97 2k85A11 ALA 55 H -0.08 0.30 -0.48 -0.55 8.40 7.60 2k85A11 ALA 55 HA 0.06 0.09 0.55 -0.75 4.34 4.28 2k85A11 ALA 55 HB3 0.12 0.03 0.02 -0.04 1.41 1.54 2k85A11 LYS 56 H -0.44 0.38 -0.27 -0.55 8.42 7.54 2k85A11 LYS 56 HA -2.02 0.02 0.57 -0.75 4.32 2.14 2k85A11 LYS 56 HB2 -1.07 0.14 0.21 -0.04 1.87 1.12 2k85A11 LYS 56 HB3 -0.42 0.11 0.32 -0.04 1.79 1.76 2k85A11 LYS 56 HG2 -0.29 0.01 -0.17 -0.04 1.46 0.97 2k85A11 LYS 56 HG3 -1.10 -0.10 0.06 -0.04 1.46 0.27 2k85A11 LYS 56 HD2 -0.04 -0.01 -0.00 -0.04 1.69 1.60 2k85A11 LYS 56 HD3 -0.09 0.02 0.01 -0.04 1.68 1.58 2k85A11 LYS 56 HE2 0.06 0.04 -0.01 -0.04 2.99 3.04 2k85A11 LYS 56 HE3 0.25 -0.11 0.01 -0.04 2.99 3.10 2k85A11 LYS 57 H -0.22 0.98 0.15 -0.55 8.42 8.78 2k85A11 LYS 57 HA -0.07 0.01 0.46 -0.75 4.32 3.97 2k85A11 LYS 57 HB2 -0.08 0.16 0.20 -0.04 1.87 2.11 2k85A11 LYS 57 HB3 -0.04 0.05 -0.01 -0.04 1.79 1.76 2k85A11 LYS 57 HG2 -0.04 0.01 -0.01 -0.04 1.46 1.38 2k85A11 LYS 57 HG3 -0.04 -0.02 0.07 -0.04 1.46 1.43 2k85A11 LYS 57 HD2 -0.08 -0.06 0.02 -0.04 1.69 1.52 2k85A11 LYS 57 HD3 -0.06 -0.02 -0.07 -0.04 1.68 1.48 2k85A11 LYS 57 HE2 -0.03 0.01 -0.02 -0.04 2.99 2.92 2k85A11 LYS 57 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2k85A11 LEU 58 H -0.04 0.38 -0.59 -0.55 8.37 7.58 2k85A11 LEU 58 HA 0.05 0.02 0.46 -0.75 4.35 4.12 2k85A11 LEU 58 HB2 0.09 0.19 0.17 -0.04 1.64 2.05 2k85A11 LEU 58 HB3 0.25 0.10 0.13 -0.04 1.64 2.07 2k85A11 LEU 58 HG 0.27 0.01 -0.15 -0.04 1.64 1.73 2k85A11 LEU 58 HD13 0.07 -0.02 0.03 -0.04 0.93 0.97 2k85A11 LEU 58 HD23 -0.16 -0.01 -0.06 -0.04 0.89 0.61 2k85A11 PHE 59 H 0.10 0.58 -0.21 -0.55 8.34 8.26 2k85A11 PHE 59 HA 0.13 0.01 0.47 -0.75 4.62 4.48 2k85A11 PHE 59 HB2 0.16 -0.00 0.16 -0.04 3.15 3.42 2k85A11 PHE 59 HB3 -0.25 0.32 0.33 -0.04 3.06 3.42 2k85A11 PHE 59 HD2 0.15 0.05 -0.00 -0.04 7.28 7.45 2k85A11 PHE 59 HE2 0.19 -0.05 -0.08 -0.04 7.38 7.40 2k85A11 PHE 59 HZ 0.16 0.12 -0.45 -0.04 7.32 7.11 2k85A11 LEU 60 H 0.00 0.61 -0.15 -0.55 8.37 8.29 2k85A11 LEU 60 HA -0.29 0.00 0.36 -0.75 4.35 3.66 2k85A11 LEU 60 HB2 -0.04 0.13 0.23 -0.04 1.64 1.92 2k85A11 LEU 60 HB3 -0.05 0.00 -0.03 -0.04 1.64 1.52 2k85A11 LEU 60 HG -0.01 -0.02 0.01 -0.04 1.64 1.57 2k85A11 LEU 60 HD13 -0.03 -0.00 0.02 -0.04 0.93 0.87 2k85A11 LEU 60 HD23 0.09 -0.02 -0.11 -0.04 0.89 0.81 2k85A11 GLN 61 H -0.03 0.65 -0.03 -0.55 8.47 8.51 2k85A11 GLN 61 HA -0.06 0.01 0.48 -0.75 4.36 4.04 2k85A11 GLN 61 HB2 0.02 0.12 0.15 -0.04 2.15 2.40 2k85A11 GLN 61 HB3 -0.05 -0.03 0.04 -0.04 2.02 1.93 2k85A11 GLN 61 HG2 -0.02 0.31 0.16 -0.04 2.40 2.80 2k85A11 GLN 61 HG3 -0.02 -0.06 0.02 -0.04 2.39 2.29 2k85A11 GLN 61 HE21 -0.03 -0.02 -0.02 -0.04 6.97 6.86 2k85A11 GLN 61 HE22 -0.05 -0.01 -0.01 -0.04 7.69 7.58 2k85A11 HIS 62 H 0.08 0.63 -0.24 -0.55 8.41 8.33 2k85A11 HIS 62 HA 0.02 -0.01 0.38 -0.75 4.63 4.25 2k85A11 HIS 62 HB2 0.03 0.01 0.08 -0.04 3.26 3.34 2k85A11 HIS 62 HB3 0.01 0.08 0.08 -0.04 3.20 3.32 2k85A11 HIS 62 HD2 0.06 -0.05 -0.23 -0.04 6.97 6.70 2k85A11 HIS 62 HE1 0.06 0.01 0.02 -0.04 7.75 7.79 2k85A11 ILE 63 H -0.16 0.61 -0.22 -0.55 8.25 7.93 2k85A11 ILE 63 HA -0.13 -0.06 0.49 -0.75 4.18 3.72 2k85A11 ILE 63 HB -0.24 0.29 0.28 -0.04 1.89 2.19 2k85A11 ILE 63 HG12 -1.00 0.31 -0.05 -0.04 1.49 0.70 2k85A11 ILE 63 HG13 -0.69 -0.06 -0.00 -0.04 1.21 0.41 2k85A11 ILE 63 HG23 -0.18 -0.02 -0.04 -0.04 0.93 0.65 2k85A11 ILE 63 HD13 -0.22 -0.01 0.01 -0.04 0.88 0.62 2k85A11 HIS 64 H 0.01 0.53 -0.13 -0.55 8.41 8.26 2k85A11 HIS 64 HA -0.02 -0.02 0.33 -0.75 4.63 4.17 2k85A11 HIS 64 HB2 -0.00 -0.07 0.10 -0.04 3.26 3.25 2k85A11 HIS 64 HB3 -0.04 0.24 0.24 -0.04 3.20 3.59 2k85A11 HIS 64 HD2 -0.01 -0.07 -0.00 -0.04 6.97 6.85 2k85A11 HIS 64 HE1 -0.32 0.21 0.06 -0.04 7.75 7.66 2k85A11 ARG 65 H 0.09 0.58 -0.16 -0.55 8.46 8.42 2k85A11 ARG 65 HA 0.20 0.02 0.21 -0.75 4.34 4.02 2k85A11 ARG 65 HB2 -0.16 0.11 0.19 -0.04 1.90 2.00 2k85A11 ARG 65 HB3 0.01 -0.06 -0.01 -0.04 1.80 1.69 2k85A11 ARG 65 HG2 0.02 -0.06 -0.01 -0.04 1.67 1.58 2k85A11 ARG 65 HG3 0.01 0.22 0.03 -0.04 1.67 1.89 2k85A11 ARG 65 HD2 0.01 -0.07 -0.25 -0.04 3.22 2.87 2k85A11 ARG 65 HD3 0.12 -0.05 -0.16 -0.04 3.22 3.09 2k85A11 LEU 66 H -0.27 0.81 -0.09 -0.55 8.37 8.27 2k85A11 LEU 66 HA -0.06 -0.02 0.43 -0.75 4.35 3.95 2k85A11 LEU 66 HB2 -0.03 0.31 0.18 -0.04 1.64 2.06 2k85A11 LEU 66 HB3 0.07 -0.05 -0.17 -0.04 1.64 1.45 2k85A11 LEU 66 HG -0.76 0.22 0.04 -0.04 1.64 1.10 2k85A11 LEU 66 HD13 0.05 -0.11 -0.22 -0.04 0.93 0.62 2k85A11 LEU 66 HD23 0.03 0.08 -0.02 -0.04 0.89 0.94 2k85A11 LYS 67 H -0.05 0.57 -0.25 -0.55 8.42 8.13 2k85A11 LYS 67 HA -0.00 -0.04 0.38 -0.75 4.32 3.89 2k85A11 LYS 67 HB2 -0.20 0.23 0.25 -0.04 1.87 2.10 2k85A11 LYS 67 HB3 -0.60 -0.11 0.02 -0.04 1.79 1.06 2k85A11 LYS 67 HG2 -1.22 -0.07 -0.01 -0.04 1.46 0.12 2k85A11 LYS 67 HG3 -0.37 0.52 -0.18 -0.04 1.46 1.39 2k85A11 LYS 67 HD2 -0.60 -0.04 -0.03 -0.04 1.69 0.97 2k85A11 LYS 67 HD3 -0.48 -0.06 -0.14 -0.04 1.68 0.96 2k85A11 LYS 67 HE2 -0.17 -0.04 0.00 -0.04 2.99 2.74 2k85A11 LYS 67 HE3 -0.58 0.02 -0.01 -0.04 2.99 2.38 2k85A11 HIS 68 H 0.18 0.84 -0.16 -0.55 8.41 8.73 2k85A11 HIS 68 HA -0.05 -0.00 0.56 -0.75 4.63 4.39 2k85A11 HIS 68 HB2 -0.09 -0.06 0.05 -0.04 3.26 3.12 2k85A11 HIS 68 HB3 -0.10 0.11 -0.07 -0.04 3.20 3.10 2k85A11 HIS 68 HD2 -0.14 -0.04 -0.02 -0.04 6.97 6.73 2k85A11 HIS 68 HE1 -0.94 -0.09 0.02 -0.04 7.75 6.71 2k85A11 GLU 69 H 0.06 0.21 0.04 -0.55 8.60 8.37 2k85A11 GLU 69 HA 0.09 0.17 0.70 -0.75 4.29 4.50 2k85A11 GLU 69 HB2 0.05 0.38 0.13 -0.04 2.09 2.61 2k85A11 GLU 69 HB3 0.04 -0.05 0.09 -0.04 1.99 2.03 2k85A11 GLU 69 HG2 0.04 -0.02 0.06 -0.04 2.34 2.37 2k85A11 GLU 69 HG3 0.06 -0.07 0.04 -0.04 2.34 2.33