============================================================================= 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 21 0.840 -0.122 4.761 -14.467 -99.200 -91.000 TYR 28 0.840 -0.949 -0.980 -5.809 -99.200 -91.000 HIS 30 0.900 -7.582 3.643 1.732 -99.200 -91.000 TYR 34 0.840 -8.440 -2.036 5.769 -99.200 -91.000 PHE 35 1.000 -2.249 -7.500 2.299 -99.200 -91.000 HIS 37 0.900 -3.762 -0.798 11.095 -99.200 -91.000 TYR 41 0.840 -5.396 -4.701 15.443 -99.200 -91.000 HIS 44 0.900 -2.305 -18.003 9.928 -99.200 -91.000 TYR 59 0.840 0.933 -5.539 -3.416 -99.200 -91.000 TYR 69 0.840 3.046 8.294 -15.313 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jq9A12 THR 5 H -0.00 0.21 0.11 -0.55 8.28 8.05 2jq9A12 THR 5 HA 0.11 0.01 0.20 -0.75 4.39 3.96 2jq9A12 THR 5 HB -0.02 -0.01 -0.01 -0.04 4.32 4.24 2jq9A12 THR 5 HG23 -0.17 0.02 0.00 -0.04 1.22 1.03 2jq9A12 LEU 6 H 0.02 0.19 0.12 -0.55 8.37 8.15 2jq9A12 LEU 6 HA 0.01 0.15 0.47 -0.75 4.35 4.23 2jq9A12 LEU 6 HB2 0.04 -0.01 0.17 -0.04 1.64 1.80 2jq9A12 LEU 6 HB3 0.06 0.05 -0.02 -0.04 1.64 1.69 2jq9A12 LEU 6 HG 0.07 0.04 0.03 -0.04 1.64 1.73 2jq9A12 LEU 6 HD13 0.18 0.01 0.02 -0.04 0.93 1.09 2jq9A12 LEU 6 HD23 0.05 0.02 0.00 -0.04 0.89 0.92 2jq9A12 GLN 7 H 0.01 0.15 -0.03 -0.55 8.47 8.06 2jq9A12 GLN 7 HA -0.01 0.10 0.39 -0.75 4.36 4.09 2jq9A12 GLN 7 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 2jq9A12 GLN 7 HB3 -0.01 0.04 -0.02 -0.04 2.02 1.99 2jq9A12 GLN 7 HG2 -0.01 0.05 0.00 -0.04 2.40 2.41 2jq9A12 GLN 7 HG3 -0.02 0.01 0.00 -0.04 2.39 2.34 2jq9A12 GLN 7 HE21 0.01 0.03 0.00 -0.04 6.97 6.97 2jq9A12 GLN 7 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2jq9A12 LYS 8 H -0.02 0.08 -0.58 -0.55 8.42 7.35 2jq9A12 LYS 8 HA -0.16 0.11 0.55 -0.75 4.32 4.06 2jq9A12 LYS 8 HB2 0.11 0.05 0.04 -0.04 1.87 2.03 2jq9A12 LYS 8 HB3 -0.70 0.05 -0.05 -0.04 1.79 1.04 2jq9A12 LYS 8 HG2 -0.02 -0.07 -0.09 -0.04 1.46 1.24 2jq9A12 LYS 8 HG3 0.11 0.04 -0.02 -0.04 1.46 1.55 2jq9A12 LYS 8 HD2 -0.26 0.03 -0.02 -0.04 1.69 1.40 2jq9A12 LYS 8 HD3 -0.18 -0.03 0.01 -0.04 1.68 1.44 2jq9A12 LYS 8 HE2 -0.04 -0.02 -0.06 -0.04 2.99 2.83 2jq9A12 LYS 8 HE3 -0.04 0.03 -0.03 -0.04 2.99 2.91 2jq9A12 ALA 9 H -0.16 0.37 -0.15 -0.55 8.40 7.93 2jq9A12 ALA 9 HA -0.51 0.09 0.47 -0.75 4.34 3.63 2jq9A12 ALA 9 HB3 -1.07 0.07 0.08 -0.04 1.41 0.45 2jq9A12 ILE 10 H -0.14 0.42 -0.23 -0.55 8.25 7.75 2jq9A12 ILE 10 HA 0.03 0.10 0.55 -0.75 4.18 4.10 2jq9A12 ILE 10 HB -0.01 0.04 0.08 -0.04 1.89 1.96 2jq9A12 ILE 10 HG12 0.15 -0.02 -0.01 -0.04 1.49 1.57 2jq9A12 ILE 10 HG13 0.03 0.20 0.10 -0.04 1.21 1.49 2jq9A12 ILE 10 HG23 0.05 -0.01 -0.05 -0.04 0.93 0.88 2jq9A12 ILE 10 HD13 0.06 -0.02 -0.05 -0.04 0.88 0.83 2jq9A12 ASP 11 H -0.09 0.38 -0.10 -0.55 8.40 8.03 2jq9A12 ASP 11 HA -0.06 0.02 0.38 -0.75 4.63 4.22 2jq9A12 ASP 11 HB2 -0.11 0.07 0.20 -0.04 2.71 2.83 2jq9A12 ASP 11 HB3 -0.08 -0.02 0.04 -0.04 2.70 2.59 2jq9A12 LEU 12 H -0.18 0.37 -0.54 -0.55 8.37 7.47 2jq9A12 LEU 12 HA -0.16 0.04 0.48 -0.75 4.35 3.96 2jq9A12 LEU 12 HB2 -0.25 0.09 0.16 -0.04 1.64 1.60 2jq9A12 LEU 12 HB3 -0.18 0.06 0.02 -0.04 1.64 1.50 2jq9A12 LEU 12 HG -0.30 -0.01 0.02 -0.04 1.64 1.31 2jq9A12 LEU 12 HD13 -0.65 -0.08 -0.34 -0.04 0.93 -0.18 2jq9A12 LEU 12 HD23 -0.14 -0.01 -0.01 -0.04 0.89 0.69 2jq9A12 VAL 13 H -0.15 0.43 -0.08 -0.55 8.24 7.89 2jq9A12 VAL 13 HA -0.25 0.02 0.35 -0.75 4.13 3.50 2jq9A12 VAL 13 HB -0.11 0.05 0.14 -0.04 2.12 2.16 2jq9A12 VAL 13 HG13 0.05 0.02 0.12 -0.04 0.97 1.13 2jq9A12 VAL 13 HG23 -0.11 -0.02 -0.02 -0.04 0.95 0.76 2jq9A12 THR 14 H -0.07 0.60 -0.30 -0.55 8.28 7.97 2jq9A12 THR 14 HA -0.02 0.02 0.39 -0.75 4.39 4.02 2jq9A12 THR 14 HB -0.05 0.08 0.11 -0.04 4.32 4.42 2jq9A12 THR 14 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 2jq9A12 LYS 15 H -0.10 0.47 -0.16 -0.55 8.42 8.08 2jq9A12 LYS 15 HA -0.07 0.02 0.39 -0.75 4.32 3.90 2jq9A12 LYS 15 HB2 -0.11 0.19 0.19 -0.04 1.87 2.10 2jq9A12 LYS 15 HB3 -0.10 -0.05 -0.01 -0.04 1.79 1.59 2jq9A12 LYS 15 HG2 -0.06 -0.04 0.06 -0.04 1.46 1.37 2jq9A12 LYS 15 HG3 -0.07 0.09 0.09 -0.04 1.46 1.54 2jq9A12 LYS 15 HD2 -0.08 0.00 0.01 -0.04 1.69 1.59 2jq9A12 LYS 15 HD3 -0.06 -0.02 0.01 -0.04 1.68 1.57 2jq9A12 LYS 15 HE2 -0.05 -0.01 0.01 -0.04 2.99 2.90 2jq9A12 LYS 15 HE3 -0.06 0.01 -0.00 -0.04 2.99 2.89 2jq9A12 ALA 16 H -0.21 0.35 -0.48 -0.55 8.40 7.51 2jq9A12 ALA 16 HA -0.27 -0.01 0.48 -0.75 4.34 3.79 2jq9A12 ALA 16 HB3 -0.80 0.08 0.10 -0.04 1.41 0.75 2jq9A12 THR 17 H -0.13 0.56 -0.11 -0.55 8.28 8.06 2jq9A12 THR 17 HA 0.03 0.01 0.41 -0.75 4.39 4.09 2jq9A12 THR 17 HB 0.01 0.04 0.04 -0.04 4.32 4.36 2jq9A12 THR 17 HG23 0.08 -0.02 0.02 -0.04 1.22 1.26 2jq9A12 GLU 18 H -0.05 0.42 -0.22 -0.55 8.60 8.20 2jq9A12 GLU 18 HA -0.02 0.05 0.39 -0.75 4.29 3.96 2jq9A12 GLU 18 HB2 -0.05 0.10 0.04 -0.04 2.09 2.15 2jq9A12 GLU 18 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.95 2jq9A12 GLU 18 HG2 -0.02 -0.05 0.01 -0.04 2.34 2.24 2jq9A12 GLU 18 HG3 -0.04 0.23 0.10 -0.04 2.34 2.59 2jq9A12 GLU 19 H -0.07 0.37 -0.32 -0.55 8.60 8.03 2jq9A12 GLU 19 HA -0.06 0.10 0.41 -0.75 4.29 3.98 2jq9A12 GLU 19 HB2 -0.09 0.09 0.20 -0.04 2.09 2.26 2jq9A12 GLU 19 HB3 -0.06 0.00 0.06 -0.04 1.99 1.96 2jq9A12 GLU 19 HG2 -0.08 0.31 0.05 -0.04 2.34 2.58 2jq9A12 GLU 19 HG3 -0.08 -0.11 -0.17 -0.04 2.34 1.94 2jq9A12 ASP 20 H -0.01 0.71 0.00 -0.55 8.40 8.55 2jq9A12 ASP 20 HA 0.13 -0.08 0.31 -0.75 4.63 4.24 2jq9A12 ASP 20 HB2 0.15 0.04 0.10 -0.04 2.71 2.96 2jq9A12 ASP 20 HB3 0.11 0.09 0.07 -0.04 2.70 2.92 2jq9A12 LYS 21 H 0.01 0.40 -0.42 -0.55 8.42 7.86 2jq9A12 LYS 21 HA 0.03 0.09 0.66 -0.75 4.32 4.35 2jq9A12 LYS 21 HB2 0.01 -0.06 0.07 -0.04 1.87 1.86 2jq9A12 LYS 21 HB3 0.03 -0.00 0.07 -0.04 1.79 1.84 2jq9A12 LYS 21 HG2 -0.00 0.07 0.23 -0.04 1.46 1.71 2jq9A12 LYS 21 HG3 -0.01 0.00 -0.15 -0.04 1.46 1.27 2jq9A12 LYS 21 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 2jq9A12 LYS 21 HD3 0.01 -0.04 -0.30 -0.04 1.68 1.31 2jq9A12 LYS 21 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 2jq9A12 LYS 21 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 2jq9A12 ALA 22 H -0.03 0.27 -0.35 -0.55 8.40 7.75 2jq9A12 ALA 22 HA -0.03 0.11 0.72 -0.75 4.34 4.38 2jq9A12 ALA 22 HB3 -0.04 -0.04 0.15 -0.04 1.41 1.44 2jq9A12 LYS 23 H -0.08 0.15 -0.80 -0.55 8.42 7.14 2jq9A12 LYS 23 HA -0.34 -0.02 0.28 -0.75 4.32 3.49 2jq9A12 LYS 23 HB2 -0.11 0.16 0.19 -0.04 1.87 2.07 2jq9A12 LYS 23 HB3 -0.17 -0.07 0.12 -0.04 1.79 1.63 2jq9A12 LYS 23 HG2 -0.07 0.04 -0.06 -0.04 1.46 1.34 2jq9A12 LYS 23 HG3 -0.06 0.02 -0.33 -0.04 1.46 1.05 2jq9A12 LYS 23 HD2 -0.03 -0.01 -0.02 -0.04 1.69 1.59 2jq9A12 LYS 23 HD3 -0.05 -0.03 0.01 -0.04 1.68 1.57 2jq9A12 LYS 23 HE2 -0.01 0.00 0.01 -0.04 2.99 2.95 2jq9A12 LYS 23 HE3 -0.01 0.02 -0.00 -0.04 2.99 2.96 2jq9A12 ASN 24 H -0.32 0.25 -0.08 -0.55 8.53 7.83 2jq9A12 ASN 24 HA -0.19 0.07 0.62 -0.75 4.76 4.49 2jq9A12 ASN 24 HB2 -0.09 0.19 -0.08 -0.04 2.88 2.86 2jq9A12 ASN 24 HB3 -0.07 -0.28 0.12 -0.04 2.79 2.52 2jq9A12 ASN 24 HD21 -0.06 -0.05 -0.05 -0.04 7.03 6.83 2jq9A12 ASN 24 HD22 -0.05 0.00 0.01 -0.04 7.74 7.66 2jq9A12 TYR 25 H -0.41 0.26 0.05 -0.55 8.29 7.65 2jq9A12 TYR 25 HA 0.02 0.13 0.54 -0.75 4.56 4.49 2jq9A12 TYR 25 HB2 0.06 0.05 0.06 -0.04 3.06 3.19 2jq9A12 TYR 25 HB3 0.02 0.01 0.12 -0.04 2.98 3.09 2jq9A12 TYR 25 HD2 -0.03 0.01 -0.02 -0.04 7.15 7.07 2jq9A12 TYR 25 HE2 -0.32 0.10 0.03 -0.04 6.85 6.63 2jq9A12 GLU 26 H 0.07 0.11 -0.05 -0.55 8.60 8.18 2jq9A12 GLU 26 HA 0.09 0.15 0.40 -0.75 4.29 4.17 2jq9A12 GLU 26 HB2 0.03 0.07 -0.00 -0.04 2.09 2.15 2jq9A12 GLU 26 HB3 0.07 0.07 0.08 -0.04 1.99 2.17 2jq9A12 GLU 26 HG2 -0.00 -0.11 0.08 -0.04 2.34 2.27 2jq9A12 GLU 26 HG3 -0.00 0.03 -0.04 -0.04 2.34 2.29 2jq9A12 GLU 27 H -0.00 0.08 -0.22 -0.55 8.60 7.91 2jq9A12 GLU 27 HA -0.03 0.13 0.49 -0.75 4.29 4.12 2jq9A12 GLU 27 HB2 -0.03 0.01 0.06 -0.04 2.09 2.09 2jq9A12 GLU 27 HB3 -0.05 0.08 -0.01 -0.04 1.99 1.97 2jq9A12 GLU 27 HG2 -0.05 0.05 -0.04 -0.04 2.34 2.25 2jq9A12 GLU 27 HG3 -0.06 -0.06 0.05 -0.04 2.34 2.23 2jq9A12 ALA 28 H 0.00 0.32 -0.31 -0.55 8.40 7.86 2jq9A12 ALA 28 HA -0.15 0.01 0.45 -0.75 4.34 3.90 2jq9A12 ALA 28 HB3 0.05 0.00 0.12 -0.04 1.41 1.55 2jq9A12 LEU 29 H 0.08 0.47 -0.33 -0.55 8.37 8.05 2jq9A12 LEU 29 HA 0.24 0.01 0.42 -0.75 4.35 4.27 2jq9A12 LEU 29 HB2 0.12 0.14 0.15 -0.04 1.64 2.00 2jq9A12 LEU 29 HB3 0.06 0.12 0.06 -0.04 1.64 1.83 2jq9A12 LEU 29 HG 0.07 -0.02 0.04 -0.04 1.64 1.69 2jq9A12 LEU 29 HD13 0.05 -0.01 -0.14 -0.04 0.93 0.78 2jq9A12 LEU 29 HD23 0.10 -0.01 0.11 -0.04 0.89 1.05 2jq9A12 ARG 30 H -0.03 0.28 -0.44 -0.55 8.46 7.72 2jq9A12 ARG 30 HA -0.15 0.03 0.41 -0.75 4.34 3.88 2jq9A12 ARG 30 HB2 -0.12 0.18 0.16 -0.04 1.90 2.07 2jq9A12 ARG 30 HB3 -0.18 -0.05 0.05 -0.04 1.80 1.58 2jq9A12 ARG 30 HG2 -0.03 0.27 0.22 -0.04 1.67 2.09 2jq9A12 ARG 30 HG3 -0.05 -0.05 0.07 -0.04 1.67 1.60 2jq9A12 ARG 30 HD2 -0.05 -0.06 0.02 -0.04 3.22 3.09 2jq9A12 ARG 30 HD3 -0.01 0.04 0.02 -0.04 3.22 3.22 2jq9A12 LEU 31 H -0.16 0.43 -0.14 -0.55 8.37 7.95 2jq9A12 LEU 31 HA -0.21 0.01 0.45 -0.75 4.35 3.84 2jq9A12 LEU 31 HB2 -0.27 0.08 0.16 -0.04 1.64 1.58 2jq9A12 LEU 31 HB3 -0.27 0.16 -0.01 -0.04 1.64 1.48 2jq9A12 LEU 31 HG -0.16 -0.09 -0.12 -0.04 1.64 1.23 2jq9A12 LEU 31 HD13 -0.14 -0.01 0.13 -0.04 0.93 0.87 2jq9A12 LEU 31 HD23 -0.13 -0.01 -0.06 -0.04 0.89 0.64 2jq9A12 TYR 32 H -0.12 0.58 -0.14 -0.55 8.29 8.06 2jq9A12 TYR 32 HA -0.11 -0.02 0.37 -0.75 4.56 4.05 2jq9A12 TYR 32 HB2 -0.02 0.09 0.19 -0.04 3.06 3.28 2jq9A12 TYR 32 HB3 0.01 -0.00 -0.00 -0.04 2.98 2.94 2jq9A12 TYR 32 HD2 -0.11 -0.05 -0.09 -0.04 7.15 6.86 2jq9A12 TYR 32 HE2 0.01 -0.01 -0.05 -0.04 6.85 6.76 2jq9A12 GLN 33 H 0.03 0.53 -0.30 -0.55 8.47 8.17 2jq9A12 GLN 33 HA 0.10 0.02 0.43 -0.75 4.36 4.16 2jq9A12 GLN 33 HB2 -0.08 0.21 0.23 -0.04 2.15 2.47 2jq9A12 GLN 33 HB3 0.13 -0.04 0.00 -0.04 2.02 2.08 2jq9A12 GLN 33 HG2 0.08 -0.05 0.04 -0.04 2.40 2.42 2jq9A12 GLN 33 HG3 0.06 0.04 0.05 -0.04 2.39 2.51 2jq9A12 GLN 33 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.96 2jq9A12 GLN 33 HE22 0.06 -0.02 -0.01 -0.04 7.69 7.68 2jq9A12 HIS 34 H -0.10 0.48 -0.01 -0.55 8.41 8.23 2jq9A12 HIS 34 HA 0.11 0.02 0.42 -0.75 4.63 4.42 2jq9A12 HIS 34 HB2 -0.12 0.08 0.12 -0.04 3.26 3.30 2jq9A12 HIS 34 HB3 -0.17 -0.05 0.03 -0.04 3.20 2.98 2jq9A12 HIS 34 HD2 -0.07 -0.02 -0.01 -0.04 6.97 6.83 2jq9A12 HIS 34 HE1 0.03 -0.01 0.00 -0.04 7.75 7.73 2jq9A12 ALA 35 H 0.00 0.66 -0.25 -0.55 8.40 8.26 2jq9A12 ALA 35 HA -0.20 -0.00 0.44 -0.75 4.34 3.83 2jq9A12 ALA 35 HB3 -0.09 -0.02 0.05 -0.04 1.41 1.31 2jq9A12 VAL 36 H 0.12 0.72 -0.03 -0.55 8.24 8.50 2jq9A12 VAL 36 HA 0.38 -0.01 0.47 -0.75 4.13 4.22 2jq9A12 VAL 36 HB 0.14 0.09 0.15 -0.04 2.12 2.46 2jq9A12 VAL 36 HG13 0.14 -0.02 0.04 -0.04 0.97 1.10 2jq9A12 VAL 36 HG23 0.16 -0.03 0.07 -0.04 0.95 1.10 2jq9A12 GLU 37 H 0.17 0.62 -0.17 -0.55 8.60 8.67 2jq9A12 GLU 37 HA 0.09 -0.00 0.43 -0.75 4.29 4.06 2jq9A12 GLU 37 HB2 0.19 0.29 0.17 -0.04 2.09 2.70 2jq9A12 GLU 37 HB3 0.26 0.02 0.06 -0.04 1.99 2.29 2jq9A12 GLU 37 HG2 0.19 -0.05 0.01 -0.04 2.34 2.45 2jq9A12 GLU 37 HG3 0.09 -0.01 0.05 -0.04 2.34 2.42 2jq9A12 TYR 38 H 0.30 0.67 -0.17 -0.55 8.29 8.54 2jq9A12 TYR 38 HA 0.02 -0.00 0.43 -0.75 4.56 4.25 2jq9A12 TYR 38 HB2 -0.18 0.24 0.16 -0.04 3.06 3.24 2jq9A12 TYR 38 HB3 -0.20 -0.03 -0.01 -0.04 2.98 2.70 2jq9A12 TYR 38 HD2 -0.08 0.06 0.07 -0.04 7.15 7.15 2jq9A12 TYR 38 HE2 -0.14 -0.03 -0.01 -0.04 6.85 6.64 2jq9A12 PHE 39 H 0.15 0.42 -0.34 -0.55 8.34 8.01 2jq9A12 PHE 39 HA 0.07 -0.01 0.45 -0.75 4.62 4.37 2jq9A12 PHE 39 HB2 0.08 0.18 0.28 -0.04 3.15 3.65 2jq9A12 PHE 39 HB3 0.06 -0.04 -0.00 -0.04 3.06 3.04 2jq9A12 PHE 39 HD2 0.05 -0.03 -0.04 -0.04 7.28 7.22 2jq9A12 PHE 39 HE2 0.01 -0.03 -0.04 -0.04 7.38 7.28 2jq9A12 PHE 39 HZ 0.06 -0.03 -0.14 -0.04 7.32 7.17 2jq9A12 LEU 40 H 0.17 0.63 0.03 -0.55 8.37 8.65 2jq9A12 LEU 40 HA 0.06 0.01 0.44 -0.75 4.35 4.10 2jq9A12 LEU 40 HB2 -0.10 0.11 0.13 -0.04 1.64 1.74 2jq9A12 LEU 40 HB3 -0.05 -0.04 0.07 -0.04 1.64 1.58 2jq9A12 LEU 40 HG 0.10 0.28 0.15 -0.04 1.64 2.13 2jq9A12 LEU 40 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 2jq9A12 LEU 40 HD23 0.04 -0.02 0.02 -0.04 0.89 0.89 2jq9A12 HIS 41 H 0.01 0.49 -0.28 -0.55 8.41 8.09 2jq9A12 HIS 41 HA -0.10 0.03 0.41 -0.75 4.63 4.22 2jq9A12 HIS 41 HB2 -0.25 0.11 0.15 -0.04 3.26 3.23 2jq9A12 HIS 41 HB3 -0.49 -0.05 -0.00 -0.04 3.20 2.61 2jq9A12 HIS 41 HD2 -0.17 0.07 -0.16 -0.04 6.97 6.67 2jq9A12 HIS 41 HE1 -0.04 -0.01 -0.01 -0.04 7.75 7.65 2jq9A12 ALA 42 H 0.06 0.37 -0.44 -0.55 8.40 7.84 2jq9A12 ALA 42 HA -0.00 -0.01 0.48 -0.75 4.34 4.06 2jq9A12 ALA 42 HB3 0.08 0.01 0.09 -0.04 1.41 1.54 2jq9A12 ILE 43 H 0.07 0.31 -0.21 -0.55 8.25 7.87 2jq9A12 ILE 43 HA 0.05 0.25 0.67 -0.75 4.18 4.39 2jq9A12 ILE 43 HB 0.04 0.06 0.19 -0.04 1.89 2.14 2jq9A12 ILE 43 HG12 0.05 -0.10 0.03 -0.04 1.49 1.42 2jq9A12 ILE 43 HG13 0.09 0.25 0.12 -0.04 1.21 1.63 2jq9A12 ILE 43 HG23 0.03 -0.03 -0.04 -0.04 0.93 0.85 2jq9A12 ILE 43 HD13 0.04 -0.03 -0.09 -0.04 0.88 0.76 2jq9A12 LYS 44 H 0.07 0.53 0.07 -0.55 8.42 8.54 2jq9A12 LYS 44 HA 0.07 0.01 0.35 -0.75 4.32 3.99 2jq9A12 LYS 44 HB2 0.12 -0.03 0.03 -0.04 1.87 1.95 2jq9A12 LYS 44 HB3 0.05 -0.04 0.10 -0.04 1.79 1.86 2jq9A12 LYS 44 HG2 0.02 0.13 0.08 -0.04 1.46 1.66 2jq9A12 LYS 44 HG3 0.30 0.14 0.08 -0.04 1.46 1.94 2jq9A12 LYS 44 HD2 0.39 -0.03 0.02 -0.04 1.69 2.03 2jq9A12 LYS 44 HD3 0.30 -0.01 -0.07 -0.04 1.68 1.86 2jq9A12 LYS 44 HE2 -0.13 -0.00 -0.08 -0.04 2.99 2.74 2jq9A12 LYS 44 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2jq9A12 TYR 45 H 0.27 0.22 -0.52 -0.55 8.29 7.70 2jq9A12 TYR 45 HA 0.01 0.04 0.56 -0.75 4.56 4.41 2jq9A12 TYR 45 HB2 0.02 0.19 0.21 -0.04 3.06 3.43 2jq9A12 TYR 45 HB3 0.00 -0.10 -0.02 -0.04 2.98 2.83 2jq9A12 TYR 45 HD2 0.02 -0.07 -0.06 -0.04 7.15 7.00 2jq9A12 TYR 45 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.78 2jq9A12 GLU 46 H 0.12 0.45 -0.13 -0.55 8.60 8.50 2jq9A12 GLU 46 HA 0.03 0.10 0.55 -0.75 4.29 4.21 2jq9A12 GLU 46 HB2 0.06 -0.03 -0.30 -0.04 2.09 1.78 2jq9A12 GLU 46 HB3 -0.01 -0.06 -0.06 -0.04 1.99 1.82 2jq9A12 GLU 46 HG2 -0.01 -0.08 -0.01 -0.04 2.34 2.20 2jq9A12 GLU 46 HG3 0.00 -0.08 0.16 -0.04 2.34 2.38 2jq9A12 ALA 47 H -0.01 0.21 0.10 -0.55 8.40 8.16 2jq9A12 ALA 47 HA -0.05 -0.00 0.55 -0.75 4.34 4.08 2jq9A12 ALA 47 HB3 0.02 0.02 -0.06 -0.04 1.41 1.35 2jq9A12 HIS 48 H -0.05 0.11 0.12 -0.55 8.41 8.05 2jq9A12 HIS 48 HA 0.02 0.13 0.49 -0.75 4.63 4.52 2jq9A12 HIS 48 HB2 0.02 -0.11 0.20 -0.04 3.26 3.35 2jq9A12 HIS 48 HB3 0.02 0.02 0.03 -0.04 3.20 3.23 2jq9A12 HIS 48 HD2 0.02 0.05 0.03 -0.04 6.97 7.03 2jq9A12 HIS 48 HE1 0.03 0.01 0.00 -0.04 7.75 7.75 2jq9A12 SER 49 H 0.12 0.06 0.10 -0.55 8.46 8.20 2jq9A12 SER 49 HA 0.05 0.30 0.54 -0.75 4.49 4.63 2jq9A12 SER 49 HB2 0.05 -0.09 -0.04 -0.04 3.95 3.84 2jq9A12 SER 49 HB3 0.03 -0.17 0.19 -0.04 3.93 3.94 2jq9A12 ASP 50 H 0.03 0.25 0.16 -0.55 8.40 8.29 2jq9A12 ASP 50 HA 0.02 0.16 0.46 -0.75 4.63 4.52 2jq9A12 ASP 50 HB2 0.01 -0.01 0.14 -0.04 2.71 2.81 2jq9A12 ASP 50 HB3 0.01 0.06 0.02 -0.04 2.70 2.75 2jq9A12 LYS 51 H 0.02 0.09 -0.07 -0.55 8.42 7.90 2jq9A12 LYS 51 HA 0.01 0.15 0.43 -0.75 4.32 4.15 2jq9A12 LYS 51 HB2 0.01 0.03 0.11 -0.04 1.87 1.98 2jq9A12 LYS 51 HB3 0.02 -0.01 0.02 -0.04 1.79 1.78 2jq9A12 LYS 51 HG2 0.01 0.01 -0.06 -0.04 1.46 1.38 2jq9A12 LYS 51 HG3 0.00 0.03 0.06 -0.04 1.46 1.51 2jq9A12 LYS 51 HD2 0.00 -0.01 0.00 -0.04 1.69 1.65 2jq9A12 LYS 51 HD3 0.00 0.04 -0.01 -0.04 1.68 1.67 2jq9A12 LYS 51 HE2 0.00 0.05 0.00 -0.04 2.99 3.00 2jq9A12 LYS 51 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 2jq9A12 ALA 52 H 0.04 0.05 -0.24 -0.55 8.40 7.70 2jq9A12 ALA 52 HA 0.03 0.11 0.46 -0.75 4.34 4.18 2jq9A12 ALA 52 HB3 0.09 0.00 0.09 -0.04 1.41 1.56 2jq9A12 LYS 53 H 0.03 0.37 -0.20 -0.55 8.42 8.07 2jq9A12 LYS 53 HA 0.01 0.05 0.40 -0.75 4.32 4.03 2jq9A12 LYS 53 HB2 0.02 0.05 0.18 -0.04 1.87 2.08 2jq9A12 LYS 53 HB3 0.01 0.02 -0.01 -0.04 1.79 1.77 2jq9A12 LYS 53 HG2 0.02 -0.02 0.07 -0.04 1.46 1.49 2jq9A12 LYS 53 HG3 0.03 0.04 0.01 -0.04 1.46 1.50 2jq9A12 LYS 53 HD2 0.02 -0.02 -0.03 -0.04 1.69 1.61 2jq9A12 LYS 53 HD3 0.02 0.12 -0.06 -0.04 1.68 1.72 2jq9A12 LYS 53 HE2 0.02 0.07 -0.10 -0.04 2.99 2.94 2jq9A12 LYS 53 HE3 0.02 -0.04 -0.17 -0.04 2.99 2.76 2jq9A12 GLU 54 H 0.01 0.34 -0.41 -0.55 8.60 7.99 2jq9A12 GLU 54 HA -0.01 0.07 0.53 -0.75 4.29 4.12 2jq9A12 GLU 54 HB2 0.00 0.17 0.18 -0.04 2.09 2.39 2jq9A12 GLU 54 HB3 -0.01 0.04 0.07 -0.04 1.99 2.06 2jq9A12 GLU 54 HG2 -0.01 -0.05 0.08 -0.04 2.34 2.33 2jq9A12 GLU 54 HG3 -0.00 0.01 0.03 -0.04 2.34 2.34 2jq9A12 SER 55 H -0.00 0.44 -0.05 -0.55 8.46 8.30 2jq9A12 SER 55 HA -0.03 0.05 0.43 -0.75 4.49 4.19 2jq9A12 SER 55 HB2 -0.02 -0.01 0.05 -0.04 3.95 3.93 2jq9A12 SER 55 HB3 -0.01 0.05 0.15 -0.04 3.93 4.08 2jq9A12 ILE 56 H -0.03 0.60 -0.08 -0.55 8.25 8.19 2jq9A12 ILE 56 HA -0.14 0.03 0.39 -0.75 4.18 3.71 2jq9A12 ILE 56 HB -0.03 0.09 0.06 -0.04 1.89 1.96 2jq9A12 ILE 56 HG12 -0.04 -0.04 0.02 -0.04 1.49 1.39 2jq9A12 ILE 56 HG13 -0.02 -0.02 0.11 -0.04 1.21 1.24 2jq9A12 ILE 56 HG23 -0.19 -0.01 -0.05 -0.04 0.93 0.65 2jq9A12 ILE 56 HD13 0.03 -0.06 -0.12 -0.04 0.88 0.69 2jq9A12 ARG 57 H -0.03 0.35 -0.41 -0.55 8.46 7.82 2jq9A12 ARG 57 HA -0.02 0.02 0.44 -0.75 4.34 4.02 2jq9A12 ARG 57 HB2 -0.01 0.16 0.20 -0.04 1.90 2.21 2jq9A12 ARG 57 HB3 -0.02 0.13 0.24 -0.04 1.80 2.11 2jq9A12 ARG 57 HG2 -0.01 -0.08 0.03 -0.04 1.67 1.58 2jq9A12 ARG 57 HG3 -0.01 0.01 0.02 -0.04 1.67 1.66 2jq9A12 ARG 57 HD2 -0.01 0.02 -0.02 -0.04 3.22 3.16 2jq9A12 ARG 57 HD3 -0.02 0.02 -0.43 -0.04 3.22 2.75 2jq9A12 ALA 58 H -0.04 0.60 -0.04 -0.55 8.40 8.38 2jq9A12 ALA 58 HA -0.05 0.01 0.41 -0.75 4.34 3.96 2jq9A12 ALA 58 HB3 -0.05 0.04 0.12 -0.04 1.41 1.48 2jq9A12 LYS 59 H -0.09 0.35 -0.51 -0.55 8.42 7.62 2jq9A12 LYS 59 HA -0.21 0.05 0.55 -0.75 4.32 3.96 2jq9A12 LYS 59 HB2 -0.15 0.13 0.17 -0.04 1.87 1.98 2jq9A12 LYS 59 HB3 -0.10 -0.05 0.02 -0.04 1.79 1.62 2jq9A12 LYS 59 HG2 -0.13 -0.03 0.03 -0.04 1.46 1.28 2jq9A12 LYS 59 HG3 -0.10 0.06 0.01 -0.04 1.46 1.39 2jq9A12 LYS 59 HD2 -0.08 0.00 -0.12 -0.04 1.69 1.46 2jq9A12 LYS 59 HD3 -0.09 -0.02 -0.02 -0.04 1.68 1.50 2jq9A12 LYS 59 HE2 -0.04 0.01 -0.02 -0.04 2.99 2.89 2jq9A12 LYS 59 HE3 -0.02 -0.03 -0.04 -0.04 2.99 2.86 2jq9A12 CYS 60 H -0.06 0.47 -0.09 -0.55 8.50 8.27 2jq9A12 CYS 60 HA 0.18 0.04 0.60 -0.75 4.58 4.65 2jq9A12 CYS 60 HB2 0.01 0.10 0.22 -0.04 2.97 3.26 2jq9A12 CYS 60 HB3 0.08 -0.05 0.09 -0.04 2.97 3.04 2jq9A12 VAL 61 H -0.03 0.65 -0.01 -0.55 8.24 8.30 2jq9A12 VAL 61 HA -0.00 0.05 0.48 -0.75 4.13 3.91 2jq9A12 VAL 61 HB -0.04 0.07 0.11 -0.04 2.12 2.22 2jq9A12 VAL 61 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 2jq9A12 VAL 61 HG23 -0.02 -0.00 -0.00 -0.04 0.95 0.89 2jq9A12 GLN 62 H -0.09 0.39 -0.23 -0.55 8.47 8.00 2jq9A12 GLN 62 HA -0.09 0.06 0.50 -0.75 4.36 4.08 2jq9A12 GLN 62 HB2 -0.22 0.16 0.19 -0.04 2.15 2.24 2jq9A12 GLN 62 HB3 -0.23 -0.02 -0.00 -0.04 2.02 1.72 2jq9A12 GLN 62 HG2 -0.10 -0.04 0.06 -0.04 2.40 2.28 2jq9A12 GLN 62 HG3 -0.09 -0.01 0.06 -0.04 2.39 2.31 2jq9A12 GLN 62 HE21 -0.19 -0.01 0.01 -0.04 6.97 6.73 2jq9A12 GLN 62 HE22 -0.12 -0.02 -0.00 -0.04 7.69 7.50 2jq9A12 TYR 63 H -0.05 0.30 -0.38 -0.55 8.29 7.61 2jq9A12 TYR 63 HA -0.22 0.04 0.48 -0.75 4.56 4.10 2jq9A12 TYR 63 HB2 0.00 0.12 0.26 -0.04 3.06 3.39 2jq9A12 TYR 63 HB3 -0.00 -0.04 0.03 -0.04 2.98 2.93 2jq9A12 TYR 63 HD2 -0.10 -0.01 0.00 -0.04 7.15 7.00 2jq9A12 TYR 63 HE2 0.14 -0.03 -0.02 -0.04 6.85 6.91 2jq9A12 LEU 64 H 0.04 0.40 -0.28 -0.55 8.37 8.00 2jq9A12 LEU 64 HA 0.01 0.04 0.47 -0.75 4.35 4.12 2jq9A12 LEU 64 HB2 0.02 0.15 0.21 -0.04 1.64 1.97 2jq9A12 LEU 64 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.57 2jq9A12 LEU 64 HG 0.07 0.03 0.07 -0.04 1.64 1.77 2jq9A12 LEU 64 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.90 2jq9A12 LEU 64 HD23 0.04 -0.02 0.03 -0.04 0.89 0.91 2jq9A12 ASP 65 H -0.04 0.38 -0.23 -0.55 8.40 7.96 2jq9A12 ASP 65 HA -0.03 0.04 0.41 -0.75 4.63 4.29 2jq9A12 ASP 65 HB2 -0.04 0.09 0.15 -0.04 2.71 2.87 2jq9A12 ASP 65 HB3 -0.06 0.10 0.15 -0.04 2.70 2.84 2jq9A12 ARG 66 H -0.11 0.44 -0.18 -0.55 8.46 8.06 2jq9A12 ARG 66 HA -0.09 0.04 0.39 -0.75 4.34 3.92 2jq9A12 ARG 66 HB2 -0.15 0.14 0.15 -0.04 1.90 1.99 2jq9A12 ARG 66 HB3 -0.36 0.06 -0.00 -0.04 1.80 1.45 2jq9A12 ARG 66 HG2 -0.07 -0.05 0.04 -0.04 1.67 1.55 2jq9A12 ARG 66 HG3 -0.07 0.00 0.04 -0.04 1.67 1.60 2jq9A12 ARG 66 HD2 -0.03 0.02 -0.00 -0.04 3.22 3.17 2jq9A12 ARG 66 HD3 0.01 -0.01 -0.03 -0.04 3.22 3.14 2jq9A12 ALA 67 H -0.14 0.33 -0.50 -0.55 8.40 7.54 2jq9A12 ALA 67 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 2jq9A12 ALA 67 HB3 0.00 0.05 0.13 -0.04 1.41 1.55 2jq9A12 GLU 68 H -0.02 0.54 -0.02 -0.55 8.60 8.56 2jq9A12 GLU 68 HA 0.02 -0.01 0.41 -0.75 4.29 3.95 2jq9A12 GLU 68 HB2 0.00 -0.03 0.06 -0.04 2.09 2.09 2jq9A12 GLU 68 HB3 0.00 0.01 0.13 -0.04 1.99 2.09 2jq9A12 GLU 68 HG2 -0.02 0.09 0.23 -0.04 2.34 2.60 2jq9A12 GLU 68 HG3 -0.02 0.05 0.00 -0.04 2.34 2.34 2jq9A12 LYS 69 H -0.03 0.35 -0.51 -0.55 8.42 7.68 2jq9A12 LYS 69 HA -0.00 0.05 0.43 -0.75 4.32 4.04 2jq9A12 LYS 69 HB2 -0.04 0.04 0.08 -0.04 1.87 1.91 2jq9A12 LYS 69 HB3 -0.07 0.17 0.13 -0.04 1.79 1.98 2jq9A12 LYS 69 HG2 -0.12 -0.01 -0.07 -0.04 1.46 1.22 2jq9A12 LYS 69 HG3 -0.03 -0.03 0.09 -0.04 1.46 1.45 2jq9A12 LYS 69 HD2 -0.04 0.01 -0.01 -0.04 1.69 1.60 2jq9A12 LYS 69 HD3 -0.07 -0.01 -0.01 -0.04 1.68 1.55 2jq9A12 LYS 69 HE2 -0.02 0.00 0.01 -0.04 2.99 2.94 2jq9A12 LYS 69 HE3 -0.03 -0.01 -0.01 -0.04 2.99 2.90 2jq9A12 LEU 70 H -0.00 0.46 -0.21 -0.55 8.37 8.06 2jq9A12 LEU 70 HA -0.08 0.06 0.63 -0.75 4.35 4.21 2jq9A12 LEU 70 HB2 0.08 0.16 0.29 -0.04 1.64 2.14 2jq9A12 LEU 70 HB3 0.14 0.06 0.05 -0.04 1.64 1.85 2jq9A12 LEU 70 HG -0.06 -0.07 0.08 -0.04 1.64 1.55 2jq9A12 LEU 70 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 2jq9A12 LEU 70 HD23 0.29 0.04 0.05 -0.04 0.89 1.23 2jq9A12 LYS 71 H 0.06 0.65 0.13 -0.55 8.42 8.70 2jq9A12 LYS 71 HA 0.08 0.01 0.40 -0.75 4.32 4.06 2jq9A12 LYS 71 HB2 0.05 0.07 0.12 -0.04 1.87 2.07 2jq9A12 LYS 71 HB3 0.04 0.06 -0.01 -0.04 1.79 1.84 2jq9A12 LYS 71 HG2 0.05 -0.03 0.09 -0.04 1.46 1.53 2jq9A12 LYS 71 HG3 0.05 -0.02 0.03 -0.04 1.46 1.48 2jq9A12 LYS 71 HD2 0.03 0.03 -0.05 -0.04 1.69 1.66 2jq9A12 LYS 71 HD3 0.03 -0.00 -0.01 -0.04 1.68 1.66 2jq9A12 LYS 71 HE2 0.04 0.00 -0.03 -0.04 2.99 2.96 2jq9A12 LYS 71 HE3 0.03 0.00 -0.03 -0.04 2.99 2.96 2jq9A12 ASP 72 H 0.05 0.38 -0.43 -0.55 8.40 7.85 2jq9A12 ASP 72 HA 0.03 0.04 0.52 -0.75 4.63 4.46 2jq9A12 ASP 72 HB2 0.03 0.13 0.13 -0.04 2.71 2.97 2jq9A12 ASP 72 HB3 0.02 -0.04 -0.01 -0.04 2.70 2.63 2jq9A12 TYR 73 H 0.13 0.21 -0.42 -0.55 8.29 7.66 2jq9A12 TYR 73 HA -0.02 0.03 0.39 -0.75 4.56 4.21 2jq9A12 TYR 73 HB2 -0.13 0.22 0.25 -0.04 3.06 3.36 2jq9A12 TYR 73 HB3 -0.04 0.03 0.21 -0.04 2.98 3.15 2jq9A12 TYR 73 HD2 0.08 -0.01 -0.06 -0.04 7.15 7.11 2jq9A12 TYR 73 HE2 0.13 -0.03 -0.01 -0.04 6.85 6.91 2jq9A12 LEU 74 H 0.18 0.31 -0.23 -0.55 8.37 8.08 2jq9A12 LEU 74 HA 0.03 0.11 0.60 -0.75 4.35 4.33 2jq9A12 LEU 74 HB2 0.11 0.04 0.05 -0.04 1.64 1.79 2jq9A12 LEU 74 HB3 0.09 -0.02 0.01 -0.04 1.64 1.68 2jq9A12 LEU 74 HG 0.42 0.02 -0.03 -0.04 1.64 2.01 2jq9A12 LEU 74 HD13 0.17 -0.04 -0.11 -0.04 0.93 0.91 2jq9A12 LEU 74 HD23 0.21 -0.02 0.00 -0.04 0.89 1.04 2jq9A12 ARG 75 H 0.05 0.32 -0.22 -0.55 8.46 8.06 2jq9A12 ARG 75 HA 0.01 0.00 0.22 -0.75 4.34 3.82 2jq9A12 ARG 75 HB2 0.03 0.06 0.15 -0.04 1.90 2.11 2jq9A12 ARG 75 HB3 0.02 0.01 0.17 -0.04 1.80 1.95 2jq9A12 ARG 75 HG2 0.01 -0.01 0.04 -0.04 1.67 1.66 2jq9A12 ARG 75 HG3 0.01 -0.03 0.05 -0.04 1.67 1.67 2jq9A12 ARG 75 HD2 0.02 0.01 0.01 -0.04 3.22 3.22 2jq9A12 ARG 75 HD3 0.02 -0.03 -0.01 -0.04 3.22 3.16