============================================================================= 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 -1.233 -0.998 -0.317 -99.200 -91.000 TRP 13 1.040 -0.701 2.019 9.419 -99.200 -91.000 TRP6 13 1.020 -2.094 0.217 9.887 -99.200 -91.000 HIS 22 0.900 13.506 6.331 0.412 -99.200 -91.000 TRP 26 1.040 5.386 -4.366 -5.409 -99.200 -91.000 TRP6 26 1.020 3.685 -4.084 -3.819 -99.200 -91.000 TYR 39 0.840 -0.445 -6.920 -0.312 -99.200 -91.000 TYR 42 0.840 -5.069 -0.097 -2.995 -99.200 -91.000 TYR 44 0.840 -12.311 -7.906 -2.848 -99.200 -91.000 PHE 55 1.000 7.376 -0.298 -2.148 -99.200 -91.000 HIS 58 0.900 4.044 5.589 2.835 -99.200 -91.000 HIS 60 0.900 7.099 11.999 -3.543 -99.200 -91.000 HIS 64 0.900 10.865 13.194 -2.285 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k85A4 SER 5 H 0.01 0.20 0.04 -0.55 8.46 8.17 2k85A4 SER 5 HA 0.02 -0.04 0.18 -0.75 4.49 3.89 2k85A4 SER 5 HB2 0.01 0.03 0.10 -0.04 3.95 4.05 2k85A4 SER 5 HB3 0.01 -0.01 0.12 -0.04 3.93 4.00 2k85A4 GLN 6 H 0.02 0.27 0.13 -0.55 8.47 8.35 2k85A4 GLN 6 HA 0.02 0.16 0.52 -0.75 4.36 4.30 2k85A4 GLN 6 HB2 0.02 0.02 0.13 -0.04 2.15 2.28 2k85A4 GLN 6 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 2k85A4 GLN 6 HG2 0.01 -0.01 0.08 -0.04 2.40 2.44 2k85A4 GLN 6 HG3 0.01 0.07 0.05 -0.04 2.39 2.48 2k85A4 GLN 6 HE21 0.01 -0.12 -0.17 -0.04 6.97 6.66 2k85A4 GLN 6 HE22 0.01 0.07 -0.05 -0.04 7.69 7.68 2k85A4 GLN 7 H 0.03 0.14 -0.13 -0.55 8.47 7.97 2k85A4 GLN 7 HA 0.06 0.05 0.39 -0.75 4.36 4.11 2k85A4 GLN 7 HB2 0.04 0.04 0.09 -0.04 2.15 2.28 2k85A4 GLN 7 HB3 0.04 0.06 -0.02 -0.04 2.02 2.06 2k85A4 GLN 7 HG2 0.07 0.08 -0.02 -0.04 2.40 2.49 2k85A4 GLN 7 HG3 0.08 0.00 -0.07 -0.04 2.39 2.36 2k85A4 GLN 7 HE21 0.10 0.03 -0.01 -0.04 6.97 7.04 2k85A4 GLN 7 HE22 0.08 0.04 -0.03 -0.04 7.69 7.74 2k85A4 ILE 8 H 0.04 0.18 -0.54 -0.55 8.25 7.37 2k85A4 ILE 8 HA 0.05 0.07 0.32 -0.75 4.18 3.87 2k85A4 ILE 8 HB 0.03 0.21 0.08 -0.04 1.89 2.17 2k85A4 ILE 8 HG12 0.02 -0.13 0.03 -0.04 1.49 1.36 2k85A4 ILE 8 HG13 0.00 0.04 0.04 -0.04 1.21 1.26 2k85A4 ILE 8 HG23 0.02 0.01 -0.03 -0.04 0.93 0.89 2k85A4 ILE 8 HD13 -0.00 -0.00 -0.05 -0.04 0.88 0.78 2k85A4 ALA 9 H 0.05 0.27 -0.46 -0.55 8.40 7.71 2k85A4 ALA 9 HA 0.06 0.18 0.72 -0.75 4.34 4.55 2k85A4 ALA 9 HB3 0.04 0.03 0.09 -0.04 1.41 1.53 2k85A4 THR 10 H 0.06 0.63 0.19 -0.55 8.28 8.61 2k85A4 THR 10 HA 0.06 0.07 0.35 -0.75 4.39 4.12 2k85A4 THR 10 HB 0.05 0.01 0.00 -0.04 4.32 4.35 2k85A4 THR 10 HG23 0.03 0.03 0.03 -0.04 1.22 1.27 2k85A4 ALA 11 H 0.10 0.51 -0.09 -0.55 8.40 8.38 2k85A4 ALA 11 HA 0.15 0.03 0.49 -0.75 4.34 4.25 2k85A4 ALA 11 HB3 0.18 0.01 0.03 -0.04 1.41 1.58 2k85A4 LYS 12 H 0.17 0.23 -0.39 -0.55 8.42 7.87 2k85A4 LYS 12 HA -0.21 0.02 0.50 -0.75 4.32 3.88 2k85A4 LYS 12 HB2 0.25 0.08 0.15 -0.04 1.87 2.31 2k85A4 LYS 12 HB3 0.09 0.16 0.20 -0.04 1.79 2.19 2k85A4 LYS 12 HG2 0.01 -0.01 -0.19 -0.04 1.46 1.22 2k85A4 LYS 12 HG3 -0.13 -0.05 0.04 -0.04 1.46 1.27 2k85A4 LYS 12 HD2 0.12 0.01 0.04 -0.04 1.69 1.81 2k85A4 LYS 12 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 2k85A4 LYS 12 HE2 0.03 0.00 -0.03 -0.04 2.99 2.95 2k85A4 LYS 12 HE3 0.03 -0.03 -0.01 -0.04 2.99 2.94 2k85A4 ASP 13 H 0.08 0.77 -0.05 -0.55 8.40 8.66 2k85A4 ASP 13 HA 0.07 0.03 0.36 -0.75 4.63 4.33 2k85A4 ASP 13 HB2 0.06 0.09 0.06 -0.04 2.71 2.87 2k85A4 ASP 13 HB3 0.07 0.06 0.17 -0.04 2.70 2.96 2k85A4 LYS 14 H 0.14 0.81 -0.06 -0.55 8.42 8.75 2k85A4 LYS 14 HA 0.33 0.05 0.54 -0.75 4.32 4.48 2k85A4 LYS 14 HB2 0.18 0.17 0.23 -0.04 1.87 2.41 2k85A4 LYS 14 HB3 0.27 -0.06 -0.02 -0.04 1.79 1.94 2k85A4 LYS 14 HG2 0.24 -0.05 0.02 -0.04 1.46 1.62 2k85A4 LYS 14 HG3 0.26 -0.00 0.06 -0.04 1.46 1.73 2k85A4 LYS 14 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.68 2k85A4 LYS 14 HD3 0.08 0.02 0.03 -0.04 1.68 1.78 2k85A4 LYS 14 HE2 0.07 -0.09 -0.11 -0.04 2.99 2.82 2k85A4 LYS 14 HE3 0.12 0.12 -0.16 -0.04 2.99 3.03 2k85A4 TYR 15 H 0.20 0.67 -0.14 -0.55 8.29 8.48 2k85A4 TYR 15 HA 0.00 -0.08 0.29 -0.75 4.56 4.02 2k85A4 TYR 15 HB2 -0.07 0.09 0.10 -0.04 3.06 3.15 2k85A4 TYR 15 HB3 -0.38 0.11 0.19 -0.04 2.98 2.87 2k85A4 TYR 15 HD2 -0.14 0.05 -0.13 -0.04 7.15 6.89 2k85A4 TYR 15 HE2 0.15 -0.00 -0.03 -0.04 6.85 6.93 2k85A4 GLU 16 H 0.08 0.93 -0.13 -0.55 8.60 8.93 2k85A4 GLU 16 HA -0.11 -0.02 0.44 -0.75 4.29 3.85 2k85A4 GLU 16 HB2 0.07 0.16 0.20 -0.04 2.09 2.47 2k85A4 GLU 16 HB3 0.05 -0.03 0.00 -0.04 1.99 1.97 2k85A4 GLU 16 HG2 0.04 -0.08 0.02 -0.04 2.34 2.28 2k85A4 GLU 16 HG3 0.03 0.03 -0.18 -0.04 2.34 2.18 2k85A4 TRP 17 H 0.19 0.46 -0.30 -0.55 7.97 7.78 2k85A4 TRP 17 HA -0.12 0.07 0.60 -0.75 4.62 4.40 2k85A4 TRP 17 HB2 -0.03 -0.02 0.09 -0.04 3.23 3.23 2k85A4 TRP 17 HB3 -0.03 0.14 0.24 -0.04 3.23 3.53 2k85A4 TRP 17 HD1 -0.02 0.02 -0.03 -0.04 7.22 7.15 2k85A4 TRP 17 HE1 -0.01 0.03 -0.05 -0.04 10.20 10.13 2k85A4 TRP 17 HE3 -0.00 0.09 0.05 -0.04 7.59 7.69 2k85A4 TRP 17 HZ2 -0.00 0.02 -0.03 -0.04 7.44 7.39 2k85A4 TRP 17 HZ3 0.02 -0.08 -0.02 -0.04 7.13 7.01 2k85A4 TRP 17 HH2 0.01 -0.02 -0.02 -0.04 7.19 7.12 2k85A4 LEU 18 H -0.17 0.62 -0.01 -0.55 8.37 8.27 2k85A4 LEU 18 HA -1.15 0.01 0.31 -0.75 4.35 2.77 2k85A4 LEU 18 HB2 -0.36 0.11 0.22 -0.04 1.64 1.56 2k85A4 LEU 18 HB3 -0.34 -0.03 -0.04 -0.04 1.64 1.20 2k85A4 LEU 18 HG -0.01 -0.17 -0.15 -0.04 1.64 1.28 2k85A4 LEU 18 HD13 -0.32 0.00 0.01 -0.04 0.93 0.57 2k85A4 LEU 18 HD23 -0.30 0.04 -0.18 -0.04 0.89 0.41 2k85A4 VAL 19 H -0.50 0.72 -0.15 -0.55 8.24 7.77 2k85A4 VAL 19 HA -0.14 -0.08 0.48 -0.75 4.13 3.64 2k85A4 VAL 19 HB -0.42 0.20 0.10 -0.04 2.12 1.96 2k85A4 VAL 19 HG13 0.20 -0.00 -0.06 -0.04 0.97 1.07 2k85A4 VAL 19 HG23 -0.31 0.01 0.00 -0.04 0.95 0.61 2k85A4 SER 20 H -0.44 0.31 -0.30 -0.55 8.46 7.48 2k85A4 SER 20 HA 0.13 0.26 0.53 -0.75 4.49 4.66 2k85A4 SER 20 HB2 0.22 -0.04 0.10 -0.04 3.95 4.19 2k85A4 SER 20 HB3 -0.27 0.03 0.15 -0.04 3.93 3.81 2k85A4 ARG 21 H -0.42 0.52 -0.31 -0.55 8.46 7.70 2k85A4 ARG 21 HA -0.01 0.05 0.41 -0.75 4.34 4.04 2k85A4 ARG 21 HB2 -0.17 -0.09 0.05 -0.04 1.90 1.65 2k85A4 ARG 21 HB3 -1.52 0.12 0.00 -0.04 1.80 0.37 2k85A4 ARG 21 HG2 -0.64 0.32 0.10 -0.04 1.67 1.40 2k85A4 ARG 21 HG3 -0.32 -0.03 -0.32 -0.04 1.67 0.96 2k85A4 ARG 21 HD2 -0.44 -0.02 -0.03 -0.04 3.22 2.69 2k85A4 ARG 21 HD3 -1.93 -0.07 -0.05 -0.04 3.22 1.12 2k85A4 ILE 22 H -0.18 0.21 -0.47 -0.55 8.25 7.27 2k85A4 ILE 22 HA -0.07 0.13 0.85 -0.75 4.18 4.33 2k85A4 ILE 22 HB -0.07 -0.09 0.20 -0.04 1.89 1.89 2k85A4 ILE 22 HG12 -0.25 0.30 -0.02 -0.04 1.49 1.47 2k85A4 ILE 22 HG13 -0.17 -0.11 -0.02 -0.04 1.21 0.86 2k85A4 ILE 22 HG23 -0.06 -0.04 -0.05 -0.04 0.93 0.74 2k85A4 ILE 22 HD13 -0.14 0.02 -0.12 -0.04 0.88 0.59 2k85A4 VAL 23 H 0.01 0.36 0.21 -0.55 8.24 8.28 2k85A4 VAL 23 HA 0.10 -0.17 0.43 -0.75 4.13 3.74 2k85A4 VAL 23 HB 0.21 0.27 0.18 -0.04 2.12 2.74 2k85A4 VAL 23 HG13 0.19 -0.04 -0.16 -0.04 0.97 0.91 2k85A4 VAL 23 HG23 0.39 -0.05 0.03 -0.04 0.95 1.28 2k85A4 LYS 24 H 0.05 -0.05 0.23 -0.55 8.42 8.10 2k85A4 LYS 24 HA 0.07 0.35 0.86 -0.75 4.32 4.85 2k85A4 LYS 24 HB2 0.01 -0.16 0.17 -0.04 1.87 1.84 2k85A4 LYS 24 HB3 0.02 0.03 0.03 -0.04 1.79 1.83 2k85A4 LYS 24 HG2 0.02 0.24 -0.08 -0.04 1.46 1.60 2k85A4 LYS 24 HG3 0.02 -0.06 -0.01 -0.04 1.46 1.36 2k85A4 LYS 24 HD2 0.05 -0.08 -0.05 -0.04 1.69 1.57 2k85A4 LYS 24 HD3 0.05 0.26 -0.47 -0.04 1.68 1.48 2k85A4 LYS 24 HE2 0.03 -0.13 -0.04 -0.04 2.99 2.81 2k85A4 LYS 24 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 2k85A4 ASN 25 H -0.01 0.04 0.15 -0.55 8.53 8.16 2k85A4 ASN 25 HA -0.13 0.33 0.56 -0.75 4.76 4.76 2k85A4 ASN 25 HB2 -0.18 0.09 0.17 -0.04 2.88 2.92 2k85A4 ASN 25 HB3 -0.07 0.03 0.08 -0.04 2.79 2.79 2k85A4 ASN 25 HD21 -0.06 0.03 -0.03 -0.04 7.03 6.93 2k85A4 ASN 25 HD22 -0.10 0.07 0.03 -0.04 7.74 7.70 2k85A4 HIS 26 H 0.03 0.05 -0.57 -0.55 8.41 7.37 2k85A4 HIS 26 HA -0.02 -0.01 0.20 -0.75 4.63 4.05 2k85A4 HIS 26 HB2 -0.11 -0.06 0.16 -0.04 3.26 3.21 2k85A4 HIS 26 HB3 -0.08 0.09 -0.13 -0.04 3.20 3.03 2k85A4 HIS 26 HD2 -0.03 -0.10 -0.38 -0.04 6.97 6.41 2k85A4 HIS 26 HE1 -0.12 -0.01 -0.00 -0.04 7.75 7.58 2k85A4 ASN 27 H -0.07 -0.04 -1.02 -0.55 8.53 6.85 2k85A4 ASN 27 HA 0.15 0.23 0.70 -0.75 4.76 5.08 2k85A4 ASN 27 HB2 -0.09 -0.03 0.00 -0.04 2.88 2.72 2k85A4 ASN 27 HB3 0.00 -0.04 0.14 -0.04 2.79 2.86 2k85A4 ASN 27 HD21 -0.57 0.43 0.09 -0.04 7.03 6.93 2k85A4 ASN 27 HD22 -0.09 -0.04 0.01 -0.04 7.74 7.58 2k85A4 GLU 28 H 0.15 -0.10 -0.60 -0.55 8.60 7.51 2k85A4 GLU 28 HA 0.10 0.13 0.55 -0.75 4.29 4.31 2k85A4 GLU 28 HB2 0.37 0.03 -0.12 -0.04 2.09 2.33 2k85A4 GLU 28 HB3 0.17 -0.08 -0.00 -0.04 1.99 2.03 2k85A4 GLU 28 HG2 0.11 0.07 -0.06 -0.04 2.34 2.42 2k85A4 GLU 28 HG3 0.06 0.08 -0.02 -0.04 2.34 2.43 2k85A4 ASN 29 H 0.07 0.15 0.03 -0.55 8.53 8.24 2k85A4 ASN 29 HA 0.21 0.25 0.86 -0.75 4.76 5.32 2k85A4 ASN 29 HB2 0.01 -0.03 0.09 -0.04 2.88 2.90 2k85A4 ASN 29 HB3 0.03 -0.08 -0.02 -0.04 2.79 2.68 2k85A4 ASN 29 HD21 0.04 -0.09 -0.12 -0.04 7.03 6.82 2k85A4 ASN 29 HD22 0.05 0.10 -0.11 -0.04 7.74 7.74 2k85A4 TRP 30 H 0.20 0.28 0.06 -0.55 7.97 7.96 2k85A4 TRP 30 HA -1.34 0.09 0.18 -0.75 4.62 2.80 2k85A4 TRP 30 HB2 -0.44 0.11 0.10 -0.04 3.23 2.95 2k85A4 TRP 30 HB3 -0.09 -0.01 0.16 -0.04 3.23 3.24 2k85A4 TRP 30 HD1 -0.00 0.00 -0.00 -0.04 7.22 7.18 2k85A4 TRP 30 HE1 0.04 0.01 -0.06 -0.04 10.20 10.15 2k85A4 TRP 30 HE3 -0.82 -0.00 -0.01 -0.04 7.59 6.72 2k85A4 TRP 30 HZ2 0.14 0.00 -0.01 -0.04 7.44 7.54 2k85A4 TRP 30 HZ3 0.25 0.05 -0.10 -0.04 7.13 7.28 2k85A4 TRP 30 HH2 0.47 0.01 -0.13 -0.04 7.19 7.50 2k85A4 LEU 31 H -0.16 0.14 -0.07 -0.55 8.37 7.74 2k85A4 LEU 31 HA -0.96 0.08 0.27 -0.75 4.35 2.99 2k85A4 LEU 31 HB2 -0.14 -0.02 0.12 -0.04 1.64 1.56 2k85A4 LEU 31 HB3 -0.20 0.07 0.01 -0.04 1.64 1.48 2k85A4 LEU 31 HG 0.06 -0.05 0.07 -0.04 1.64 1.67 2k85A4 LEU 31 HD13 0.03 0.03 0.01 -0.04 0.93 0.95 2k85A4 LEU 31 HD23 -0.11 0.01 0.00 -0.04 0.89 0.76 2k85A4 SER 32 H -0.22 0.15 -0.08 -0.55 8.46 7.77 2k85A4 SER 32 HA -0.20 0.09 0.45 -0.75 4.49 4.07 2k85A4 SER 32 HB2 -0.11 0.06 0.01 -0.04 3.95 3.87 2k85A4 SER 32 HB3 -0.11 0.05 0.10 -0.04 3.93 3.93 2k85A4 VAL 33 H -0.32 0.49 -0.24 -0.55 8.24 7.63 2k85A4 VAL 33 HA -0.19 0.10 0.68 -0.75 4.13 3.96 2k85A4 VAL 33 HB -0.31 0.09 -0.05 -0.04 2.12 1.81 2k85A4 VAL 33 HG13 -0.04 0.00 -0.02 -0.04 0.97 0.87 2k85A4 VAL 33 HG23 -0.04 0.08 -0.06 -0.04 0.95 0.89 2k85A4 SER 34 H -0.72 0.55 -0.11 -0.55 8.46 7.63 2k85A4 SER 34 HA -0.69 0.01 0.53 -0.75 4.49 3.59 2k85A4 SER 34 HB2 -1.58 -0.06 0.03 -0.04 3.95 2.31 2k85A4 SER 34 HB3 -1.19 0.14 0.20 -0.04 3.93 3.03 2k85A4 ARG 35 H -0.39 0.40 -0.13 -0.55 8.46 7.79 2k85A4 ARG 35 HA -0.22 0.03 0.40 -0.75 4.34 3.80 2k85A4 ARG 35 HB2 -0.20 0.30 0.20 -0.04 1.90 2.16 2k85A4 ARG 35 HB3 -0.15 -0.01 0.01 -0.04 1.80 1.61 2k85A4 ARG 35 HG2 -0.27 0.37 0.28 -0.04 1.67 2.01 2k85A4 ARG 35 HG3 -0.16 -0.06 0.05 -0.04 1.67 1.46 2k85A4 ARG 35 HD2 -0.13 0.01 0.02 -0.04 3.22 3.08 2k85A4 ARG 35 HD3 -0.19 -0.03 -0.02 -0.04 3.22 2.94 2k85A4 LYS 36 H -0.23 0.40 -0.20 -0.55 8.42 7.83 2k85A4 LYS 36 HA -0.15 0.05 0.50 -0.75 4.32 3.97 2k85A4 LYS 36 HB2 -0.20 0.16 0.27 -0.04 1.87 2.05 2k85A4 LYS 36 HB3 -0.15 0.01 0.03 -0.04 1.79 1.64 2k85A4 LYS 36 HG2 -0.11 -0.01 0.07 -0.04 1.46 1.37 2k85A4 LYS 36 HG3 -0.14 0.19 0.17 -0.04 1.46 1.64 2k85A4 LYS 36 HD2 -0.10 -0.08 0.06 -0.04 1.69 1.53 2k85A4 LYS 36 HD3 -0.08 0.03 0.02 -0.04 1.68 1.61 2k85A4 LYS 36 HE2 -0.05 -0.03 -0.02 -0.04 2.99 2.85 2k85A4 LYS 36 HE3 -0.06 0.01 0.00 -0.04 2.99 2.90 2k85A4 MET 37 H -0.31 0.87 0.04 -0.55 8.47 8.53 2k85A4 MET 37 HA -0.22 -0.00 0.27 -0.75 4.52 3.81 2k85A4 MET 37 HB2 -0.47 0.08 0.20 -0.04 2.15 1.93 2k85A4 MET 37 HB3 -0.33 -0.10 -0.03 -0.04 2.03 1.52 2k85A4 MET 37 HG2 -0.18 -0.01 -0.01 -0.04 2.63 2.38 2k85A4 MET 37 HG3 -0.16 0.08 0.04 -0.04 2.56 2.48 2k85A4 MET 37 HE3 0.24 -0.02 -0.15 -0.04 2.10 2.13 2k85A4 GLN 38 H -0.58 0.68 -0.45 -0.55 8.47 7.58 2k85A4 GLN 38 HA -0.28 -0.07 0.31 -0.75 4.36 3.56 2k85A4 GLN 38 HB2 0.01 -0.09 0.05 -0.04 2.15 2.07 2k85A4 GLN 38 HB3 -0.36 0.01 0.06 -0.04 2.02 1.69 2k85A4 GLN 38 HG2 -0.24 0.39 0.08 -0.04 2.40 2.60 2k85A4 GLN 38 HG3 -0.11 -0.05 -0.18 -0.04 2.39 2.02 2k85A4 GLN 38 HE21 -0.07 0.04 -0.00 -0.04 6.97 6.89 2k85A4 GLN 38 HE22 -0.06 -0.08 -0.01 -0.04 7.69 7.50 2k85A4 ALA 39 H -0.17 0.52 -0.37 -0.55 8.40 7.83 2k85A4 ALA 39 HA -0.03 0.02 0.49 -0.75 4.34 4.06 2k85A4 ALA 39 HB3 -0.07 0.01 0.10 -0.04 1.41 1.41 2k85A4 SER 40 H -0.05 0.60 -0.41 -0.55 8.46 8.06 2k85A4 SER 40 HA 0.01 0.21 0.92 -0.75 4.49 4.88 2k85A4 SER 40 HB2 -0.01 0.01 0.15 -0.04 3.95 4.06 2k85A4 SER 40 HB3 -0.02 -0.12 0.07 -0.04 3.93 3.83 2k85A4 PRO 41 HA 0.08 0.12 0.36 -0.51 4.44 4.48 2k85A4 PRO 41 HB2 0.08 0.01 -0.04 -0.04 2.28 2.29 2k85A4 PRO 41 HB3 0.05 0.08 0.11 -0.04 2.02 2.22 2k85A4 PRO 41 HG2 0.09 -0.01 0.12 -0.04 2.03 2.19 2k85A4 PRO 41 HG3 0.06 0.11 0.11 -0.04 2.03 2.26 2k85A4 PRO 41 HD2 0.05 0.10 0.28 -0.04 3.68 4.07 2k85A4 PRO 41 HD3 0.04 0.32 0.25 -0.04 3.65 4.22 2k85A4 GLU 42 H 0.12 0.19 -0.17 -0.55 8.60 8.19 2k85A4 GLU 42 HA 0.16 0.06 0.29 -0.75 4.29 4.05 2k85A4 GLU 42 HB2 0.12 0.04 -0.04 -0.04 2.09 2.17 2k85A4 GLU 42 HB3 0.22 -0.00 -0.06 -0.04 1.99 2.10 2k85A4 GLU 42 HG2 0.18 -0.00 0.05 -0.04 2.34 2.52 2k85A4 GLU 42 HG3 0.36 0.07 -0.02 -0.04 2.34 2.71 2k85A4 TYR 43 H 0.25 0.17 -0.32 -0.55 8.29 7.84 2k85A4 TYR 43 HA 0.55 0.02 0.47 -0.75 4.56 4.85 2k85A4 TYR 43 HB2 0.12 -0.05 0.00 -0.04 3.06 3.09 2k85A4 TYR 43 HB3 0.08 0.38 0.06 -0.04 2.98 3.46 2k85A4 TYR 43 HD2 0.28 0.06 -0.15 -0.04 7.15 7.30 2k85A4 TYR 43 HE2 0.23 -0.01 -0.07 -0.04 6.85 6.95 2k85A4 GLN 44 H 0.30 0.47 -0.16 -0.55 8.47 8.54 2k85A4 GLN 44 HA 0.10 0.02 0.35 -0.75 4.36 4.07 2k85A4 GLN 44 HB2 0.10 0.10 0.25 -0.04 2.15 2.55 2k85A4 GLN 44 HB3 0.07 -0.04 -0.03 -0.04 2.02 1.99 2k85A4 GLN 44 HG2 0.23 0.23 0.06 -0.04 2.40 2.88 2k85A4 GLN 44 HG3 0.09 -0.04 -0.03 -0.04 2.39 2.38 2k85A4 GLN 44 HE21 0.15 0.72 0.18 -0.04 6.97 7.98 2k85A4 GLN 44 HE22 0.14 -0.11 0.00 -0.04 7.69 7.68 2k85A4 ASP 45 H 0.09 0.76 0.06 -0.55 8.40 8.77 2k85A4 ASP 45 HA 0.04 0.01 0.33 -0.75 4.63 4.26 2k85A4 ASP 45 HB2 0.12 0.09 0.11 -0.04 2.71 2.98 2k85A4 ASP 45 HB3 0.10 -0.06 -0.02 -0.04 2.70 2.69 2k85A4 TYR 46 H 0.17 0.48 -0.45 -0.55 8.29 7.94 2k85A4 TYR 46 HA -0.03 -0.01 0.47 -0.75 4.56 4.24 2k85A4 TYR 46 HB2 -0.02 0.09 0.05 -0.04 3.06 3.14 2k85A4 TYR 46 HB3 -0.32 0.13 0.11 -0.04 2.98 2.85 2k85A4 TYR 46 HD2 -0.42 -0.01 -0.21 -0.04 7.15 6.47 2k85A4 TYR 46 HE2 -0.20 -0.00 -0.14 -0.04 6.85 6.46 2k85A4 VAL 47 H -0.09 0.61 -0.09 -0.55 8.24 8.12 2k85A4 VAL 47 HA -0.23 -0.14 0.40 -0.75 4.13 3.40 2k85A4 VAL 47 HB -0.16 0.17 0.07 -0.04 2.12 2.17 2k85A4 VAL 47 HG13 -0.03 -0.07 -0.09 -0.04 0.97 0.74 2k85A4 VAL 47 HG23 -0.45 0.05 -0.07 -0.04 0.95 0.43 2k85A4 TYR 48 H 0.08 0.43 -0.38 -0.55 8.29 7.86 2k85A4 TYR 48 HA -0.06 0.03 0.37 -0.75 4.56 4.16 2k85A4 TYR 48 HB2 -0.02 -0.05 -0.07 -0.04 3.06 2.88 2k85A4 TYR 48 HB3 -0.03 0.11 0.13 -0.04 2.98 3.14 2k85A4 TYR 48 HD2 -0.02 0.04 -0.02 -0.04 7.15 7.10 2k85A4 TYR 48 HE2 -0.01 -0.04 -0.05 -0.04 6.85 6.72 2k85A4 LEU 49 H 0.02 0.46 -0.08 -0.55 8.37 8.22 2k85A4 LEU 49 HA -0.35 0.03 0.48 -0.75 4.35 3.76 2k85A4 LEU 49 HB2 -0.23 -0.03 0.15 -0.04 1.64 1.48 2k85A4 LEU 49 HB3 -0.13 -0.06 0.01 -0.04 1.64 1.42 2k85A4 LEU 49 HG 0.17 0.43 0.17 -0.04 1.64 2.37 2k85A4 LEU 49 HD13 0.06 -0.05 -0.08 -0.04 0.93 0.81 2k85A4 LEU 49 HD23 0.11 -0.03 -0.03 -0.04 0.89 0.90 2k85A4 GLU 50 H -0.42 0.46 -0.05 -0.55 8.60 8.05 2k85A4 GLU 50 HA -0.25 0.10 0.59 -0.75 4.29 3.98 2k85A4 GLU 50 HB2 -1.01 0.19 0.23 -0.04 2.09 1.46 2k85A4 GLU 50 HB3 -0.37 -0.10 0.10 -0.04 1.99 1.58 2k85A4 GLU 50 HG2 -0.40 -0.04 -0.04 -0.04 2.34 1.81 2k85A4 GLU 50 HG3 -0.63 -0.01 0.02 -0.04 2.34 1.68 2k85A4 GLY 51 H -0.35 0.18 0.17 -0.55 8.43 7.89 2k85A4 GLY 51 HA2 -0.10 0.33 0.47 -0.51 4.01 4.21 2k85A4 GLY 51 HA3 -0.09 0.07 0.46 -0.51 4.01 3.93 2k85A4 THR 52 H 0.02 0.30 0.19 -0.55 8.28 8.24 2k85A4 THR 52 HA 0.18 0.12 0.34 -0.75 4.39 4.27 2k85A4 THR 52 HB 0.18 0.02 0.05 -0.04 4.32 4.53 2k85A4 THR 52 HG23 0.46 0.02 0.01 -0.04 1.22 1.67 2k85A4 GLN 53 H 0.03 0.16 -0.15 -0.55 8.47 7.96 2k85A4 GLN 53 HA -0.01 0.11 0.43 -0.75 4.36 4.13 2k85A4 GLN 53 HB2 -0.02 0.03 0.05 -0.04 2.15 2.17 2k85A4 GLN 53 HB3 -0.01 0.06 0.04 -0.04 2.02 2.07 2k85A4 GLN 53 HG2 0.07 -0.01 0.01 -0.04 2.40 2.42 2k85A4 GLN 53 HG3 0.03 0.01 0.06 -0.04 2.39 2.44 2k85A4 GLN 53 HE21 0.06 -0.02 0.00 -0.04 6.97 6.97 2k85A4 GLN 53 HE22 0.03 0.04 0.00 -0.04 7.69 7.73 2k85A4 LYS 54 H -0.05 0.14 -0.23 -0.55 8.42 7.72 2k85A4 LYS 54 HA -0.04 0.10 0.52 -0.75 4.32 4.14 2k85A4 LYS 54 HB2 -0.09 0.08 0.04 -0.04 1.87 1.87 2k85A4 LYS 54 HB3 0.00 0.05 0.02 -0.04 1.79 1.82 2k85A4 LYS 54 HG2 -0.04 0.01 -0.03 -0.04 1.46 1.36 2k85A4 LYS 54 HG3 -0.06 -0.05 -0.04 -0.04 1.46 1.27 2k85A4 LYS 54 HD2 -0.10 0.00 -0.02 -0.04 1.69 1.53 2k85A4 LYS 54 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.60 2k85A4 LYS 54 HE2 -0.05 -0.01 -0.03 -0.04 2.99 2.86 2k85A4 LYS 54 HE3 -0.08 0.03 -0.08 -0.04 2.99 2.82 2k85A4 ALA 55 H -0.04 0.44 -0.18 -0.55 8.40 8.07 2k85A4 ALA 55 HA -0.13 0.09 0.58 -0.75 4.34 4.12 2k85A4 ALA 55 HB3 0.03 0.03 0.04 -0.04 1.41 1.48 2k85A4 LYS 56 H -0.41 0.45 -0.23 -0.55 8.42 7.68 2k85A4 LYS 56 HA -2.22 0.03 0.57 -0.75 4.32 1.94 2k85A4 LYS 56 HB2 -1.42 0.01 0.12 -0.04 1.87 0.54 2k85A4 LYS 56 HB3 -0.44 0.11 0.29 -0.04 1.79 1.71 2k85A4 LYS 56 HG2 -0.34 0.05 -0.26 -0.04 1.46 0.87 2k85A4 LYS 56 HG3 -1.02 -0.09 0.02 -0.04 1.46 0.33 2k85A4 LYS 56 HD2 0.07 -0.03 0.00 -0.04 1.69 1.69 2k85A4 LYS 56 HD3 -0.07 0.03 0.02 -0.04 1.68 1.62 2k85A4 LYS 56 HE2 0.03 0.04 -0.03 -0.04 2.99 2.99 2k85A4 LYS 56 HE3 0.23 -0.09 0.00 -0.04 2.99 3.10 2k85A4 LYS 57 H -0.23 0.83 0.09 -0.55 8.42 8.56 2k85A4 LYS 57 HA -0.08 0.02 0.45 -0.75 4.32 3.95 2k85A4 LYS 57 HB2 -0.08 0.22 0.32 -0.04 1.87 2.29 2k85A4 LYS 57 HB3 -0.04 0.08 0.04 -0.04 1.79 1.83 2k85A4 LYS 57 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.39 2k85A4 LYS 57 HG3 -0.03 -0.00 0.06 -0.04 1.46 1.44 2k85A4 LYS 57 HD2 -0.04 -0.02 0.05 -0.04 1.69 1.64 2k85A4 LYS 57 HD3 -0.07 0.06 0.08 -0.04 1.68 1.70 2k85A4 LYS 57 HE2 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2k85A4 LYS 57 HE3 -0.02 0.02 0.01 -0.04 2.99 2.95 2k85A4 LEU 58 H -0.07 0.36 -0.60 -0.55 8.37 7.51 2k85A4 LEU 58 HA 0.02 0.02 0.49 -0.75 4.35 4.13 2k85A4 LEU 58 HB2 -0.00 0.15 0.16 -0.04 1.64 1.91 2k85A4 LEU 58 HB3 0.15 0.08 0.17 -0.04 1.64 2.00 2k85A4 LEU 58 HG 0.27 0.01 -0.15 -0.04 1.64 1.73 2k85A4 LEU 58 HD13 0.04 -0.02 0.06 -0.04 0.93 0.96 2k85A4 LEU 58 HD23 -0.44 -0.00 -0.01 -0.04 0.89 0.39 2k85A4 PHE 59 H 0.06 0.69 -0.08 -0.55 8.34 8.45 2k85A4 PHE 59 HA 0.09 0.01 0.50 -0.75 4.62 4.47 2k85A4 PHE 59 HB2 0.16 -0.01 0.15 -0.04 3.15 3.41 2k85A4 PHE 59 HB3 -0.39 0.14 0.32 -0.04 3.06 3.08 2k85A4 PHE 59 HD2 0.14 0.05 -0.02 -0.04 7.28 7.41 2k85A4 PHE 59 HE2 0.19 -0.03 -0.09 -0.04 7.38 7.42 2k85A4 PHE 59 HZ 0.18 0.06 -0.40 -0.04 7.32 7.11 2k85A4 LEU 60 H 0.01 0.72 -0.17 -0.55 8.37 8.37 2k85A4 LEU 60 HA -0.21 0.00 0.38 -0.75 4.35 3.76 2k85A4 LEU 60 HB2 -0.04 0.17 0.22 -0.04 1.64 1.95 2k85A4 LEU 60 HB3 -0.03 -0.00 -0.03 -0.04 1.64 1.54 2k85A4 LEU 60 HG -0.00 -0.03 0.01 -0.04 1.64 1.57 2k85A4 LEU 60 HD13 0.01 -0.00 0.02 -0.04 0.93 0.91 2k85A4 LEU 60 HD23 0.11 -0.00 -0.10 -0.04 0.89 0.85 2k85A4 GLN 61 H -0.03 0.56 -0.08 -0.55 8.47 8.38 2k85A4 GLN 61 HA -0.03 0.01 0.48 -0.75 4.36 4.07 2k85A4 GLN 61 HB2 0.02 0.13 0.22 -0.04 2.15 2.48 2k85A4 GLN 61 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.95 2k85A4 GLN 61 HG2 -0.02 0.35 0.20 -0.04 2.40 2.88 2k85A4 GLN 61 HG3 -0.01 -0.07 0.03 -0.04 2.39 2.30 2k85A4 GLN 61 HE21 -0.03 -0.02 -0.01 -0.04 6.97 6.87 2k85A4 GLN 61 HE22 -0.05 -0.02 0.00 -0.04 7.69 7.59 2k85A4 HIS 62 H 0.07 0.71 -0.08 -0.55 8.41 8.56 2k85A4 HIS 62 HA 0.00 -0.00 0.44 -0.75 4.63 4.31 2k85A4 HIS 62 HB2 -0.00 0.00 0.12 -0.04 3.26 3.34 2k85A4 HIS 62 HB3 -0.05 0.04 0.05 -0.04 3.20 3.19 2k85A4 HIS 62 HD2 0.00 -0.01 -0.27 -0.04 6.97 6.65 2k85A4 HIS 62 HE1 0.06 -0.03 -0.01 -0.04 7.75 7.73 2k85A4 ILE 63 H -0.17 0.71 -0.17 -0.55 8.25 8.07 2k85A4 ILE 63 HA -0.14 -0.06 0.46 -0.75 4.18 3.69 2k85A4 ILE 63 HB -0.25 0.26 0.27 -0.04 1.89 2.13 2k85A4 ILE 63 HG12 -1.16 0.35 -0.05 -0.04 1.49 0.59 2k85A4 ILE 63 HG13 -0.76 -0.08 -0.03 -0.04 1.21 0.30 2k85A4 ILE 63 HG23 -0.20 -0.02 -0.06 -0.04 0.93 0.61 2k85A4 ILE 63 HD13 -0.29 -0.01 0.01 -0.04 0.88 0.55 2k85A4 HIS 64 H 0.01 0.53 -0.23 -0.55 8.41 8.17 2k85A4 HIS 64 HA -0.00 -0.03 0.37 -0.75 4.63 4.22 2k85A4 HIS 64 HB2 -0.03 -0.07 0.13 -0.04 3.26 3.26 2k85A4 HIS 64 HB3 -0.05 0.29 0.28 -0.04 3.20 3.68 2k85A4 HIS 64 HD2 -0.04 -0.07 0.01 -0.04 6.97 6.82 2k85A4 HIS 64 HE1 -0.31 0.21 0.07 -0.04 7.75 7.68 2k85A4 ARG 65 H 0.09 0.56 -0.04 -0.55 8.46 8.52 2k85A4 ARG 65 HA 0.17 0.02 0.18 -0.75 4.34 3.95 2k85A4 ARG 65 HB2 -0.31 0.17 0.18 -0.04 1.90 1.90 2k85A4 ARG 65 HB3 -0.06 -0.08 -0.00 -0.04 1.80 1.61 2k85A4 ARG 65 HG2 -0.00 -0.03 0.03 -0.04 1.67 1.63 2k85A4 ARG 65 HG3 -0.01 0.40 0.06 -0.04 1.67 2.08 2k85A4 ARG 65 HD2 0.02 -0.06 -0.08 -0.04 3.22 3.06 2k85A4 ARG 65 HD3 0.13 -0.02 -0.04 -0.04 3.22 3.26 2k85A4 LEU 66 H -0.22 0.77 -0.26 -0.55 8.37 8.11 2k85A4 LEU 66 HA -0.07 -0.02 0.39 -0.75 4.35 3.90 2k85A4 LEU 66 HB2 -0.00 0.25 0.16 -0.04 1.64 2.01 2k85A4 LEU 66 HB3 0.07 -0.04 -0.12 -0.04 1.64 1.52 2k85A4 LEU 66 HG -0.55 0.27 -0.01 -0.04 1.64 1.31 2k85A4 LEU 66 HD13 0.09 -0.10 -0.24 -0.04 0.93 0.63 2k85A4 LEU 66 HD23 0.04 0.09 0.06 -0.04 0.89 1.04 2k85A4 LYS 67 H -0.03 0.54 -0.16 -0.55 8.42 8.21 2k85A4 LYS 67 HA 0.09 -0.03 0.42 -0.75 4.32 4.04 2k85A4 LYS 67 HB2 -0.70 0.09 0.12 -0.04 1.87 1.34 2k85A4 LYS 67 HB3 -0.50 -0.12 0.07 -0.04 1.79 1.19 2k85A4 LYS 67 HG2 -1.25 -0.09 0.02 -0.04 1.46 0.10 2k85A4 LYS 67 HG3 -0.34 0.53 0.22 -0.04 1.46 1.82 2k85A4 LYS 67 HD2 -0.62 -0.07 -0.01 -0.04 1.69 0.95 2k85A4 LYS 67 HD3 -0.87 -0.05 -0.07 -0.04 1.68 0.64 2k85A4 LYS 67 HE2 -0.21 -0.04 -0.30 -0.04 2.99 2.41 2k85A4 LYS 67 HE3 -0.26 0.07 0.04 -0.04 2.99 2.79 2k85A4 HIS 68 H 0.17 0.67 -0.30 -0.55 8.41 8.41 2k85A4 HIS 68 HA -0.03 0.00 0.67 -0.75 4.63 4.52 2k85A4 HIS 68 HB2 -0.07 -0.06 -0.00 -0.04 3.26 3.09 2k85A4 HIS 68 HB3 -0.08 0.10 -0.19 -0.04 3.20 2.99 2k85A4 HIS 68 HD2 -0.12 -0.04 -0.04 -0.04 6.97 6.73 2k85A4 HIS 68 HE1 -0.84 -0.08 0.05 -0.04 7.75 6.83 2k85A4 GLU 69 H 0.07 0.19 0.05 -0.55 8.60 8.37 2k85A4 GLU 69 HA 0.10 0.14 0.67 -0.75 4.29 4.45 2k85A4 GLU 69 HB2 0.04 0.18 0.14 -0.04 2.09 2.40 2k85A4 GLU 69 HB3 0.03 -0.06 0.09 -0.04 1.99 2.01 2k85A4 GLU 69 HG2 0.03 -0.05 0.06 -0.04 2.34 2.34 2k85A4 GLU 69 HG3 0.03 -0.04 0.07 -0.04 2.34 2.36