============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TRP 12 1.040 -3.600 9.336 1.201 -99.200 -91.000 TRP6 12 1.020 -1.922 7.760 0.687 -99.200 -91.000 PHE 20 1.000 -1.959 1.814 -0.636 -99.200 -91.000 TYR 27 0.840 8.186 -3.610 -4.142 -99.200 -91.000 PHE 31 1.000 0.841 -1.626 3.371 -99.200 -91.000 PHE 32 1.000 8.212 -1.051 8.879 -99.200 -91.000 PHE 50 1.000 -5.839 5.090 0.214 -99.200 -91.000 TYR 51 0.840 -4.362 -3.412 3.057 -99.200 -91.000 TYR 52 0.840 -6.606 -1.642 9.839 -99.200 -91.000 TYR 53 0.840 -13.110 4.369 5.432 -99.200 -91.000 TRP 54 1.040 -8.569 0.383 -1.752 -99.200 -91.000 TRP6 54 1.020 -7.790 -1.717 -2.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqkA9 GLY 1 HA2 0.01 -0.05 0.13 -0.51 4.01 3.59 2yqkA9 GLY 1 HA3 0.01 -0.06 0.21 -0.51 4.01 3.66 2yqkA9 SER 2 H 0.01 0.13 0.08 -0.55 8.46 8.13 2yqkA9 SER 2 HA 0.01 0.07 0.80 -0.75 4.49 4.60 2yqkA9 SER 2 HB2 0.00 -0.01 0.02 -0.04 3.95 3.92 2yqkA9 SER 2 HB3 0.00 -0.02 0.05 -0.04 3.93 3.93 2yqkA9 SER 3 H 0.00 0.13 0.17 -0.55 8.46 8.21 2yqkA9 SER 3 HA 0.00 -0.03 0.32 -0.75 4.49 4.03 2yqkA9 SER 3 HB2 0.00 -0.08 -0.12 -0.04 3.95 3.72 2yqkA9 SER 3 HB3 0.00 0.20 0.04 -0.04 3.93 4.14 2yqkA9 GLY 4 H 0.01 0.07 -0.43 -0.55 8.43 7.53 2yqkA9 GLY 4 HA2 0.01 0.01 0.17 -0.51 4.01 3.70 2yqkA9 GLY 4 HA3 0.01 0.01 0.47 -0.51 4.01 3.99 2yqkA9 SER 5 H 0.01 0.03 0.14 -0.55 8.46 8.09 2yqkA9 SER 5 HA 0.01 0.24 0.76 -0.75 4.49 4.74 2yqkA9 SER 5 HB2 0.01 0.00 0.02 -0.04 3.95 3.94 2yqkA9 SER 5 HB3 0.01 -0.05 -0.03 -0.04 3.93 3.82 2yqkA9 SER 6 H 0.01 0.13 -0.01 -0.55 8.46 8.05 2yqkA9 SER 6 HA 0.01 0.08 0.49 -0.75 4.49 4.31 2yqkA9 SER 6 HB2 0.01 0.00 -0.07 -0.04 3.95 3.85 2yqkA9 SER 6 HB3 0.01 -0.04 0.18 -0.04 3.93 4.04 2yqkA9 GLY 7 H 0.01 0.11 -0.08 -0.55 8.43 7.93 2yqkA9 GLY 7 HA2 0.01 0.06 0.35 -0.51 4.01 3.92 2yqkA9 GLY 7 HA3 0.01 0.12 0.47 -0.51 4.01 4.10 2yqkA9 ILE 8 H 0.01 0.19 0.01 -0.55 8.25 7.92 2yqkA9 ILE 8 HA 0.03 0.21 0.96 -0.75 4.18 4.62 2yqkA9 ILE 8 HB 0.02 -0.00 0.16 -0.04 1.89 2.02 2yqkA9 ILE 8 HG12 0.02 0.04 -0.04 -0.04 1.49 1.46 2yqkA9 ILE 8 HG13 0.02 0.06 -0.29 -0.04 1.21 0.96 2yqkA9 ILE 8 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 2yqkA9 ILE 8 HD13 0.01 -0.04 -0.06 -0.04 0.88 0.75 2yqkA9 GLU 9 H 0.04 0.19 -0.02 -0.55 8.60 8.25 2yqkA9 GLU 9 HA 0.02 -0.04 0.38 -0.75 4.29 3.91 2yqkA9 GLU 9 HB2 0.05 -0.02 0.11 -0.04 2.09 2.19 2yqkA9 GLU 9 HB3 0.08 0.19 -0.09 -0.04 1.99 2.13 2yqkA9 GLU 9 HG2 -0.01 0.02 -0.00 -0.04 2.34 2.31 2yqkA9 GLU 9 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.31 2yqkA9 LYS 10 H 0.03 0.04 0.18 -0.55 8.42 8.11 2yqkA9 LYS 10 HA 0.03 -0.00 0.43 -0.75 4.32 4.03 2yqkA9 LYS 10 HB2 0.02 -0.03 0.05 -0.04 1.87 1.88 2yqkA9 LYS 10 HB3 0.02 0.02 0.15 -0.04 1.79 1.94 2yqkA9 LYS 10 HG2 0.04 -0.03 0.13 -0.04 1.46 1.56 2yqkA9 LYS 10 HG3 0.06 -0.02 -0.09 -0.04 1.46 1.37 2yqkA9 LYS 10 HD2 0.01 0.00 0.01 -0.04 1.69 1.68 2yqkA9 LYS 10 HD3 0.01 0.01 0.05 -0.04 1.68 1.70 2yqkA9 LYS 10 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2yqkA9 LYS 10 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 2yqkA9 CYS 11 H 0.03 0.04 0.15 -0.55 8.50 8.17 2yqkA9 CYS 11 HA -0.02 -0.05 0.31 -0.75 4.58 4.07 2yqkA9 CYS 11 HB2 0.09 0.26 -0.04 -0.04 2.97 3.23 2yqkA9 CYS 11 HB3 -0.17 -0.17 0.16 -0.04 2.97 2.75 2yqkA9 TRP 12 H -0.24 0.03 0.11 -0.55 7.97 7.32 2yqkA9 TRP 12 HA -0.04 -0.08 0.35 -0.75 4.62 4.09 2yqkA9 TRP 12 HB2 0.06 0.27 -0.28 -0.04 3.23 3.23 2yqkA9 TRP 12 HB3 0.04 0.00 0.11 -0.04 3.23 3.34 2yqkA9 TRP 12 HD1 0.06 0.11 -0.11 -0.04 7.22 7.24 2yqkA9 TRP 12 HE1 0.07 -0.01 -0.01 -0.04 10.20 10.20 2yqkA9 TRP 12 HE3 -0.23 -0.04 -0.21 -0.04 7.59 7.08 2yqkA9 TRP 12 HZ2 -0.14 -0.08 -0.51 -0.04 7.44 6.67 2yqkA9 TRP 12 HZ3 -0.28 0.10 -0.05 -0.04 7.13 6.86 2yqkA9 TRP 12 HH2 -0.29 -0.04 -0.07 -0.04 7.19 6.76 2yqkA9 THR 13 H 0.03 -0.02 0.00 -0.55 8.28 7.74 2yqkA9 THR 13 HA 0.08 0.26 0.35 -0.75 4.39 4.33 2yqkA9 THR 13 HB 0.01 0.08 0.07 -0.04 4.32 4.44 2yqkA9 THR 13 HG23 0.01 -0.05 -0.03 -0.04 1.22 1.11 2yqkA9 GLU 14 H 0.05 0.20 0.15 -0.55 8.60 8.46 2yqkA9 GLU 14 HA 0.07 0.15 0.41 -0.75 4.29 4.17 2yqkA9 GLU 14 HB2 0.04 0.02 0.20 -0.04 2.09 2.31 2yqkA9 GLU 14 HB3 0.04 0.03 0.03 -0.04 1.99 2.05 2yqkA9 GLU 14 HG2 0.05 -0.01 0.06 -0.04 2.34 2.39 2yqkA9 GLU 14 HG3 0.05 0.05 0.08 -0.04 2.34 2.48 2yqkA9 ASP 15 H 0.04 0.10 -0.11 -0.55 8.40 7.89 2yqkA9 ASP 15 HA 0.04 0.11 0.34 -0.75 4.63 4.36 2yqkA9 ASP 15 HB2 0.02 -0.09 0.06 -0.04 2.71 2.66 2yqkA9 ASP 15 HB3 0.02 0.10 -0.05 -0.04 2.70 2.72 2yqkA9 GLU 16 H 0.06 0.01 -0.39 -0.55 8.60 7.74 2yqkA9 GLU 16 HA 0.09 0.07 0.33 -0.75 4.29 4.03 2yqkA9 GLU 16 HB2 0.17 0.10 0.00 -0.04 2.09 2.31 2yqkA9 GLU 16 HB3 0.22 0.03 -0.02 -0.04 1.99 2.18 2yqkA9 GLU 16 HG2 -0.12 0.07 0.02 -0.04 2.34 2.27 2yqkA9 GLU 16 HG3 -0.05 -0.05 0.02 -0.04 2.34 2.22 2yqkA9 VAL 17 H 0.14 0.51 -0.32 -0.55 8.24 8.02 2yqkA9 VAL 17 HA -0.09 0.03 0.43 -0.75 4.13 3.75 2yqkA9 VAL 17 HB 0.07 0.03 0.21 -0.04 2.12 2.39 2yqkA9 VAL 17 HG13 0.02 -0.01 -0.08 -0.04 0.97 0.87 2yqkA9 VAL 17 HG23 0.13 -0.03 -0.10 -0.04 0.95 0.91 2yqkA9 LYS 18 H 0.05 0.69 0.12 -0.55 8.42 8.73 2yqkA9 LYS 18 HA 0.03 0.02 0.36 -0.75 4.32 3.98 2yqkA9 LYS 18 HB2 0.03 -0.01 0.05 -0.04 1.87 1.90 2yqkA9 LYS 18 HB3 0.04 0.00 0.10 -0.04 1.79 1.89 2yqkA9 LYS 18 HG2 0.04 0.11 0.19 -0.04 1.46 1.76 2yqkA9 LYS 18 HG3 0.03 0.04 -0.13 -0.04 1.46 1.36 2yqkA9 LYS 18 HD2 0.03 0.00 -0.04 -0.04 1.69 1.64 2yqkA9 LYS 18 HD3 0.03 -0.12 -0.12 -0.04 1.68 1.42 2yqkA9 LYS 18 HE2 0.02 -0.02 -0.02 -0.04 2.99 2.93 2yqkA9 LYS 18 HE3 0.02 0.02 -0.07 -0.04 2.99 2.93 2yqkA9 ARG 19 H 0.06 0.46 -0.50 -0.55 8.46 7.92 2yqkA9 ARG 19 HA 0.03 0.03 0.45 -0.75 4.34 4.10 2yqkA9 ARG 19 HB2 0.08 0.11 0.16 -0.04 1.90 2.21 2yqkA9 ARG 19 HB3 0.07 -0.07 -0.05 -0.04 1.80 1.71 2yqkA9 ARG 19 HG2 0.03 -0.01 0.02 -0.04 1.67 1.67 2yqkA9 ARG 19 HG3 0.03 -0.03 0.02 -0.04 1.67 1.66 2yqkA9 ARG 19 HD2 0.02 -0.11 -0.11 -0.04 3.22 2.98 2yqkA9 ARG 19 HD3 0.03 -0.08 -0.20 -0.04 3.22 2.94 2yqkA9 PHE 20 H 0.16 0.60 -0.02 -0.55 8.34 8.53 2yqkA9 PHE 20 HA -0.04 -0.05 0.38 -0.75 4.62 4.15 2yqkA9 PHE 20 HB2 -0.10 -0.02 0.16 -0.04 3.15 3.15 2yqkA9 PHE 20 HB3 -0.37 0.13 0.23 -0.04 3.06 3.02 2yqkA9 PHE 20 HD2 -0.36 -0.00 -0.10 -0.04 7.28 6.78 2yqkA9 PHE 20 HE2 -0.56 -0.01 -0.05 -0.04 7.38 6.71 2yqkA9 PHE 20 HZ -0.07 -0.01 -0.02 -0.04 7.32 7.19 2yqkA9 VAL 21 H 0.03 0.64 -0.14 -0.55 8.24 8.22 2yqkA9 VAL 21 HA -0.26 0.04 0.40 -0.75 4.13 3.56 2yqkA9 VAL 21 HB -0.01 0.06 0.08 -0.04 2.12 2.20 2yqkA9 VAL 21 HG13 -0.01 -0.00 -0.10 -0.04 0.97 0.81 2yqkA9 VAL 21 HG23 -0.06 0.04 -0.01 -0.04 0.95 0.88 2yqkA9 LYS 22 H -0.03 0.55 -0.15 -0.55 8.42 8.24 2yqkA9 LYS 22 HA -0.03 0.02 0.41 -0.75 4.32 3.96 2yqkA9 LYS 22 HB2 -0.00 0.16 0.20 -0.04 1.87 2.19 2yqkA9 LYS 22 HB3 0.00 0.04 0.18 -0.04 1.79 1.97 2yqkA9 LYS 22 HG2 -0.02 -0.03 0.06 -0.04 1.46 1.43 2yqkA9 LYS 22 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 2yqkA9 LYS 22 HD2 -0.00 0.00 -0.31 -0.04 1.69 1.33 2yqkA9 LYS 22 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.53 2yqkA9 LYS 22 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2yqkA9 LYS 22 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 2yqkA9 GLY 23 H -0.05 0.76 -0.11 -0.55 8.43 8.48 2yqkA9 GLY 23 HA2 0.11 0.01 0.48 -0.51 4.01 4.09 2yqkA9 GLY 23 HA3 0.03 0.05 0.31 -0.51 4.01 3.89 2yqkA9 LEU 24 H -0.25 0.54 -0.20 -0.55 8.37 7.92 2yqkA9 LEU 24 HA -0.15 0.01 0.53 -0.75 4.35 3.99 2yqkA9 LEU 24 HB2 -0.62 -0.07 0.13 -0.04 1.64 1.04 2yqkA9 LEU 24 HB3 -0.38 0.11 0.21 -0.04 1.64 1.53 2yqkA9 LEU 24 HG -0.07 0.04 -0.27 -0.04 1.64 1.31 2yqkA9 LEU 24 HD13 -0.10 -0.03 0.07 -0.04 0.93 0.83 2yqkA9 LEU 24 HD23 -0.13 -0.02 -0.03 -0.04 0.89 0.67 2yqkA9 ARG 25 H -0.09 0.48 -0.20 -0.55 8.46 8.10 2yqkA9 ARG 25 HA -0.01 0.08 0.53 -0.75 4.34 4.19 2yqkA9 ARG 25 HB2 0.00 -0.05 0.05 -0.04 1.90 1.86 2yqkA9 ARG 25 HB3 -0.01 -0.01 0.06 -0.04 1.80 1.80 2yqkA9 ARG 25 HG2 -0.04 0.10 0.23 -0.04 1.67 1.92 2yqkA9 ARG 25 HG3 -0.03 0.05 -0.17 -0.04 1.67 1.47 2yqkA9 ARG 25 HD2 0.01 -0.03 -0.04 -0.04 3.22 3.11 2yqkA9 ARG 25 HD3 0.00 -0.05 -0.10 -0.04 3.22 3.03 2yqkA9 GLN 26 H -0.05 0.29 -0.24 -0.55 8.47 7.93 2yqkA9 GLN 26 HA -0.10 0.07 0.58 -0.75 4.36 4.15 2yqkA9 GLN 26 HB2 -0.11 -0.03 0.24 -0.04 2.15 2.21 2yqkA9 GLN 26 HB3 -0.33 -0.07 -0.01 -0.04 2.02 1.57 2yqkA9 GLN 26 HG2 -0.07 0.00 0.02 -0.04 2.40 2.32 2yqkA9 GLN 26 HG3 -0.08 -0.09 -0.03 -0.04 2.39 2.15 2yqkA9 GLN 26 HE21 -0.20 -0.02 -0.03 -0.04 6.97 6.69 2yqkA9 GLN 26 HE22 -0.12 -0.03 -0.01 -0.04 7.69 7.49 2yqkA9 TYR 27 H 0.03 0.45 0.10 -0.55 8.29 8.31 2yqkA9 TYR 27 HA -0.05 0.08 0.56 -0.75 4.56 4.40 2yqkA9 TYR 27 HB2 -0.08 0.15 0.20 -0.04 3.06 3.28 2yqkA9 TYR 27 HB3 -0.07 -0.11 -0.05 -0.04 2.98 2.71 2yqkA9 TYR 27 HD2 -0.04 0.02 0.04 -0.04 7.15 7.13 2yqkA9 TYR 27 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 2yqkA9 GLY 28 H 0.04 0.21 0.08 -0.55 8.43 8.21 2yqkA9 GLY 28 HA2 -0.05 0.31 0.30 -0.51 4.01 4.06 2yqkA9 GLY 28 HA3 -0.04 0.10 0.81 -0.51 4.01 4.37 2yqkA9 LYS 29 H -0.12 0.25 0.01 -0.55 8.42 8.01 2yqkA9 LYS 29 HA -0.61 0.17 0.89 -0.75 4.32 4.01 2yqkA9 LYS 29 HB2 -0.21 -0.03 0.17 -0.04 1.87 1.76 2yqkA9 LYS 29 HB3 -0.17 0.08 0.06 -0.04 1.79 1.72 2yqkA9 LYS 29 HG2 -0.06 0.06 0.09 -0.04 1.46 1.51 2yqkA9 LYS 29 HG3 -0.10 -0.01 0.14 -0.04 1.46 1.46 2yqkA9 LYS 29 HD2 -0.04 0.01 0.06 -0.04 1.69 1.69 2yqkA9 LYS 29 HD3 -0.05 -0.04 0.09 -0.04 1.68 1.64 2yqkA9 LYS 29 HE2 0.01 -0.00 0.03 -0.04 2.99 2.98 2yqkA9 LYS 29 HE3 -0.00 0.01 0.03 -0.04 2.99 2.99 2yqkA9 ASN 30 H -0.46 0.33 -0.30 -0.55 8.53 7.55 2yqkA9 ASN 30 HA -0.15 0.19 0.66 -0.75 4.76 4.71 2yqkA9 ASN 30 HB2 -0.13 0.05 -0.10 -0.04 2.88 2.66 2yqkA9 ASN 30 HB3 -0.11 -0.13 0.17 -0.04 2.79 2.68 2yqkA9 ASN 30 HD21 -0.06 -0.11 0.03 -0.04 7.03 6.86 2yqkA9 ASN 30 HD22 -0.05 0.07 0.00 -0.04 7.74 7.72 2yqkA9 PHE 31 H -0.65 0.28 0.01 -0.55 8.34 7.42 2yqkA9 PHE 31 HA -0.07 0.07 0.35 -0.75 4.62 4.22 2yqkA9 PHE 31 HB2 -0.02 0.03 0.01 -0.04 3.15 3.13 2yqkA9 PHE 31 HB3 0.00 0.01 0.04 -0.04 3.06 3.08 2yqkA9 PHE 31 HD2 -0.05 -0.02 -0.01 -0.04 7.28 7.17 2yqkA9 PHE 31 HE2 -0.23 0.08 0.01 -0.04 7.38 7.21 2yqkA9 PHE 31 HZ -0.92 0.08 0.01 -0.04 7.32 6.45 2yqkA9 PHE 32 H 0.22 0.08 -0.45 -0.55 8.34 7.63 2yqkA9 PHE 32 HA 0.04 0.07 0.32 -0.75 4.62 4.30 2yqkA9 PHE 32 HB2 -0.03 -0.04 0.04 -0.04 3.15 3.08 2yqkA9 PHE 32 HB3 -0.02 0.09 -0.09 -0.04 3.06 3.00 2yqkA9 PHE 32 HD2 0.01 -0.00 0.01 -0.04 7.28 7.26 2yqkA9 PHE 32 HE2 0.02 0.02 0.00 -0.04 7.38 7.39 2yqkA9 PHE 32 HZ 0.02 0.02 -0.00 -0.04 7.32 7.32 2yqkA9 ARG 33 H 0.04 0.28 -0.23 -0.55 8.46 8.00 2yqkA9 ARG 33 HA -0.01 0.19 0.76 -0.75 4.34 4.53 2yqkA9 ARG 33 HB2 -0.07 -0.03 0.04 -0.04 1.90 1.81 2yqkA9 ARG 33 HB3 -0.27 0.05 0.00 -0.04 1.80 1.54 2yqkA9 ARG 33 HG2 -0.15 0.02 -0.07 -0.04 1.67 1.44 2yqkA9 ARG 33 HG3 -0.05 0.02 0.03 -0.04 1.67 1.63 2yqkA9 ARG 33 HD2 -0.04 -0.02 -0.03 -0.04 3.22 3.08 2yqkA9 ARG 33 HD3 -0.07 0.02 -0.03 -0.04 3.22 3.10 2yqkA9 ILE 34 H -0.15 0.59 0.11 -0.55 8.25 8.25 2yqkA9 ILE 34 HA -0.28 0.09 0.33 -0.75 4.18 3.56 2yqkA9 ILE 34 HB 0.04 -0.09 -0.02 -0.04 1.89 1.78 2yqkA9 ILE 34 HG12 -0.22 0.06 -0.01 -0.04 1.49 1.28 2yqkA9 ILE 34 HG13 -0.31 0.10 -0.01 -0.04 1.21 0.96 2yqkA9 ILE 34 HG23 0.02 -0.00 -0.08 -0.04 0.93 0.82 2yqkA9 ILE 34 HD13 -0.09 -0.02 -0.29 -0.04 0.88 0.43 2yqkA9 ARG 35 H 0.02 0.56 -0.30 -0.55 8.46 8.18 2yqkA9 ARG 35 HA 0.03 -0.10 0.45 -0.75 4.34 3.97 2yqkA9 ARG 35 HB2 0.05 -0.11 0.03 -0.04 1.90 1.83 2yqkA9 ARG 35 HB3 -0.00 0.21 0.02 -0.04 1.80 1.98 2yqkA9 ARG 35 HG2 -0.03 0.08 -0.49 -0.04 1.67 1.19 2yqkA9 ARG 35 HG3 -0.01 -0.03 -0.09 -0.04 1.67 1.50 2yqkA9 ARG 35 HD2 -0.04 -0.11 -0.37 -0.04 3.22 2.67 2yqkA9 ARG 35 HD3 -0.05 -0.05 -0.13 -0.04 3.22 2.94 2yqkA9 LYS 36 H -0.01 0.19 -0.36 -0.55 8.42 7.68 2yqkA9 LYS 36 HA -0.01 0.02 0.31 -0.75 4.32 3.89 2yqkA9 LYS 36 HB2 0.01 0.12 0.20 -0.04 1.87 2.16 2yqkA9 LYS 36 HB3 -0.01 0.07 0.12 -0.04 1.79 1.92 2yqkA9 LYS 36 HG2 -0.00 -0.01 -0.03 -0.04 1.46 1.37 2yqkA9 LYS 36 HG3 -0.00 -0.01 0.13 -0.04 1.46 1.54 2yqkA9 LYS 36 HD2 0.02 -0.01 0.06 -0.04 1.69 1.71 2yqkA9 LYS 36 HD3 0.04 0.03 0.06 -0.04 1.68 1.77 2yqkA9 LYS 36 HE2 0.01 0.00 0.01 -0.04 2.99 2.97 2yqkA9 LYS 36 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2yqkA9 GLU 37 H -0.03 0.20 -0.68 -0.55 8.60 7.54 2yqkA9 GLU 37 HA -0.00 0.15 0.75 -0.75 4.29 4.44 2yqkA9 GLU 37 HB2 -0.03 0.03 0.02 -0.04 2.09 2.07 2yqkA9 GLU 37 HB3 0.03 -0.03 -0.01 -0.04 1.99 1.94 2yqkA9 GLU 37 HG2 -0.03 -0.02 -0.21 -0.04 2.34 2.04 2yqkA9 GLU 37 HG3 -0.05 -0.05 -0.09 -0.04 2.34 2.10 2yqkA9 LEU 38 H 0.00 0.26 -0.10 -0.55 8.37 7.98 2yqkA9 LEU 38 HA 0.02 0.10 0.70 -0.75 4.35 4.42 2yqkA9 LEU 38 HB2 0.04 -0.03 0.23 -0.04 1.64 1.84 2yqkA9 LEU 38 HB3 0.05 -0.09 -0.01 -0.04 1.64 1.54 2yqkA9 LEU 38 HG 0.05 0.08 0.04 -0.04 1.64 1.77 2yqkA9 LEU 38 HD13 0.04 -0.08 -0.22 -0.04 0.93 0.63 2yqkA9 LEU 38 HD23 0.05 -0.01 -0.03 -0.04 0.89 0.86 2yqkA9 LEU 39 H 0.01 0.07 0.13 -0.55 8.37 8.04 2yqkA9 LEU 39 HA -0.04 0.20 0.94 -0.75 4.35 4.69 2yqkA9 LEU 39 HB2 -0.07 -0.02 0.20 -0.04 1.64 1.71 2yqkA9 LEU 39 HB3 -0.14 -0.11 0.13 -0.04 1.64 1.48 2yqkA9 LEU 39 HG 0.04 0.00 -0.09 -0.04 1.64 1.55 2yqkA9 LEU 39 HD13 -0.14 -0.03 0.02 -0.04 0.93 0.74 2yqkA9 LEU 39 HD23 -0.03 0.08 -0.20 -0.04 0.89 0.70 2yqkA9 PRO 40 HA -0.03 0.03 0.25 -0.51 4.44 4.18 2yqkA9 PRO 40 HB2 -0.02 -0.04 -0.01 -0.04 2.28 2.18 2yqkA9 PRO 40 HB3 -0.02 0.23 0.13 -0.04 2.02 2.32 2yqkA9 PRO 40 HG2 -0.03 -0.08 -0.04 -0.04 2.03 1.85 2yqkA9 PRO 40 HG3 -0.01 0.15 -0.07 -0.04 2.03 2.06 2yqkA9 PRO 40 HD2 -0.03 0.08 0.01 -0.04 3.68 3.69 2yqkA9 PRO 40 HD3 -0.02 0.17 -0.85 -0.04 3.65 2.91 2yqkA9 ASN 41 H -0.06 0.03 -0.35 -0.55 8.53 7.61 2yqkA9 ASN 41 HA -0.05 0.17 0.64 -0.75 4.76 4.77 2yqkA9 ASN 41 HB2 -0.05 0.02 0.04 -0.04 2.88 2.84 2yqkA9 ASN 41 HB3 -0.08 -0.05 -0.05 -0.04 2.79 2.57 2yqkA9 ASN 41 HD21 -0.06 -0.03 -0.03 -0.04 7.03 6.87 2yqkA9 ASN 41 HD22 -0.05 -0.00 -0.00 -0.04 7.74 7.65 2yqkA9 LYS 42 H -0.10 0.02 -0.30 -0.55 8.42 7.48 2yqkA9 LYS 42 HA -0.15 0.06 0.44 -0.75 4.32 3.92 2yqkA9 LYS 42 HB2 -0.18 0.12 0.09 -0.04 1.87 1.87 2yqkA9 LYS 42 HB3 -0.23 -0.04 0.07 -0.04 1.79 1.55 2yqkA9 LYS 42 HG2 -0.59 -0.01 0.05 -0.04 1.46 0.87 2yqkA9 LYS 42 HG3 -0.35 -0.01 0.08 -0.04 1.46 1.14 2yqkA9 LYS 42 HD2 -0.17 -0.07 -0.04 -0.04 1.69 1.36 2yqkA9 LYS 42 HD3 -0.27 -0.01 0.02 -0.04 1.68 1.37 2yqkA9 LYS 42 HE2 -0.16 0.02 -0.04 -0.04 2.99 2.77 2yqkA9 LYS 42 HE3 -0.27 -0.05 0.00 -0.04 2.99 2.63 2yqkA9 GLU 43 H -0.14 0.08 0.16 -0.55 8.60 8.15 2yqkA9 GLU 43 HA -0.07 0.31 0.91 -0.75 4.29 4.69 2yqkA9 GLU 43 HB2 -0.06 -0.06 0.15 -0.04 2.09 2.08 2yqkA9 GLU 43 HB3 -0.04 -0.09 0.08 -0.04 1.99 1.89 2yqkA9 GLU 43 HG2 -0.06 0.16 -0.22 -0.04 2.34 2.17 2yqkA9 GLU 43 HG3 -0.06 0.01 0.01 -0.04 2.34 2.27 2yqkA9 THR 44 H -0.07 0.30 0.14 -0.55 8.28 8.10 2yqkA9 THR 44 HA -0.05 0.08 0.33 -0.75 4.39 3.99 2yqkA9 THR 44 HB -0.11 0.01 -0.06 -0.04 4.32 4.13 2yqkA9 THR 44 HG23 -0.26 0.03 -0.01 -0.04 1.22 0.93 2yqkA9 GLY 45 H -0.03 0.10 -0.34 -0.55 8.43 7.61 2yqkA9 GLY 45 HA2 -0.01 0.08 0.35 -0.51 4.01 3.92 2yqkA9 GLY 45 HA3 0.00 0.09 0.25 -0.51 4.01 3.84 2yqkA9 GLU 46 H 0.03 0.23 -0.21 -0.55 8.60 8.11 2yqkA9 GLU 46 HA 0.21 0.07 0.39 -0.75 4.29 4.20 2yqkA9 GLU 46 HB2 0.01 0.13 0.16 -0.04 2.09 2.35 2yqkA9 GLU 46 HB3 0.40 0.02 0.00 -0.04 1.99 2.37 2yqkA9 GLU 46 HG2 0.12 0.05 0.04 -0.04 2.34 2.50 2yqkA9 GLU 46 HG3 -0.01 -0.05 0.08 -0.04 2.34 2.32 2yqkA9 LEU 47 H 0.12 0.26 -0.23 -0.55 8.37 7.97 2yqkA9 LEU 47 HA 0.10 0.05 0.41 -0.75 4.35 4.17 2yqkA9 LEU 47 HB2 0.02 0.04 0.17 -0.04 1.64 1.83 2yqkA9 LEU 47 HB3 -0.23 -0.01 -0.00 -0.04 1.64 1.36 2yqkA9 LEU 47 HG 0.34 0.01 0.03 -0.04 1.64 1.97 2yqkA9 LEU 47 HD13 0.10 -0.01 -0.05 -0.04 0.93 0.93 2yqkA9 LEU 47 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.80 2yqkA9 ILE 48 H -0.02 0.60 0.03 -0.55 8.25 8.31 2yqkA9 ILE 48 HA 0.03 0.01 0.37 -0.75 4.18 3.84 2yqkA9 ILE 48 HB -0.02 0.05 0.14 -0.04 1.89 2.02 2yqkA9 ILE 48 HG12 0.11 -0.01 0.01 -0.04 1.49 1.56 2yqkA9 ILE 48 HG13 0.01 -0.06 0.07 -0.04 1.21 1.19 2yqkA9 ILE 48 HG23 -0.08 0.00 -0.07 -0.04 0.93 0.74 2yqkA9 ILE 48 HD13 -0.01 -0.04 -0.16 -0.04 0.88 0.63 2yqkA9 THR 49 H 0.04 0.59 -0.09 -0.55 8.28 8.27 2yqkA9 THR 49 HA 0.05 0.01 0.39 -0.75 4.39 4.09 2yqkA9 THR 49 HB 0.11 0.05 0.10 -0.04 4.32 4.53 2yqkA9 THR 49 HG23 0.08 -0.01 -0.02 -0.04 1.22 1.23 2yqkA9 PHE 50 H 0.14 0.57 -0.18 -0.55 8.34 8.32 2yqkA9 PHE 50 HA -0.19 -0.00 0.39 -0.75 4.62 4.07 2yqkA9 PHE 50 HB2 -0.58 0.13 0.18 -0.04 3.15 2.84 2yqkA9 PHE 50 HB3 -0.76 0.06 0.18 -0.04 3.06 2.51 2yqkA9 PHE 50 HD2 -1.36 0.00 -0.21 -0.04 7.28 5.67 2yqkA9 PHE 50 HE2 -0.82 0.02 -0.05 -0.04 7.38 6.49 2yqkA9 PHE 50 HZ -0.41 0.01 -0.03 -0.04 7.32 6.85 2yqkA9 TYR 51 H 0.22 0.64 -0.08 -0.55 8.29 8.52 2yqkA9 TYR 51 HA 0.41 0.02 0.43 -0.75 4.56 4.67 2yqkA9 TYR 51 HB2 0.28 -0.03 0.10 -0.04 3.06 3.38 2yqkA9 TYR 51 HB3 0.23 0.11 0.14 -0.04 2.98 3.42 2yqkA9 TYR 51 HD2 0.48 0.00 -0.02 -0.04 7.15 7.57 2yqkA9 TYR 51 HE2 0.36 0.02 -0.02 -0.04 6.85 7.16 2yqkA9 TYR 52 H 0.37 0.52 -0.22 -0.55 8.29 8.41 2yqkA9 TYR 52 HA -0.04 0.02 0.45 -0.75 4.56 4.23 2yqkA9 TYR 52 HB2 0.10 0.11 0.22 -0.04 3.06 3.45 2yqkA9 TYR 52 HB3 0.04 -0.01 -0.00 -0.04 2.98 2.96 2yqkA9 TYR 52 HD2 0.11 0.01 -0.02 -0.04 7.15 7.20 2yqkA9 TYR 52 HE2 0.10 -0.01 -0.02 -0.04 6.85 6.88 2yqkA9 TYR 53 H 0.22 0.61 -0.03 -0.55 8.29 8.54 2yqkA9 TYR 53 HA -0.04 0.04 0.53 -0.75 4.56 4.34 2yqkA9 TYR 53 HB2 -0.06 0.04 0.11 -0.04 3.06 3.11 2yqkA9 TYR 53 HB3 -0.19 0.05 0.01 -0.04 2.98 2.80 2yqkA9 TYR 53 HD2 -0.07 -0.00 -0.03 -0.04 7.15 7.01 2yqkA9 TYR 53 HE2 -0.05 0.01 -0.04 -0.04 6.85 6.73 2yqkA9 TRP 54 H 0.21 0.42 -0.23 -0.55 7.97 7.82 2yqkA9 TRP 54 HA -0.06 0.02 0.46 -0.75 4.62 4.29 2yqkA9 TRP 54 HB2 -0.04 0.10 0.09 -0.04 3.23 3.34 2yqkA9 TRP 54 HB3 0.12 0.01 0.11 -0.04 3.23 3.43 2yqkA9 TRP 54 HD1 -0.02 -0.03 -0.00 -0.04 7.22 7.13 2yqkA9 TRP 54 HE1 0.11 -0.03 -0.02 -0.04 10.20 10.22 2yqkA9 TRP 54 HE3 0.21 0.04 -0.15 -0.04 7.59 7.65 2yqkA9 TRP 54 HZ2 0.11 -0.03 -0.03 -0.04 7.44 7.46 2yqkA9 TRP 54 HZ3 0.23 0.00 -0.06 -0.04 7.13 7.26 2yqkA9 TRP 54 HH2 0.12 -0.00 -0.04 -0.04 7.19 7.23 2yqkA9 LYS 55 H 0.00 0.53 -0.13 -0.55 8.42 8.26 2yqkA9 LYS 55 HA -0.21 0.04 0.43 -0.75 4.32 3.82 2yqkA9 LYS 55 HB2 -0.54 0.09 0.16 -0.04 1.87 1.54 2yqkA9 LYS 55 HB3 -0.30 -0.00 0.10 -0.04 1.79 1.54 2yqkA9 LYS 55 HG2 -0.09 -0.01 0.04 -0.04 1.46 1.36 2yqkA9 LYS 55 HG3 -0.18 -0.07 0.00 -0.04 1.46 1.17 2yqkA9 LYS 55 HD2 -0.19 0.02 -0.22 -0.04 1.69 1.27 2yqkA9 LYS 55 HD3 -0.13 0.04 -0.11 -0.04 1.68 1.44 2yqkA9 LYS 55 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2yqkA9 LYS 55 HE3 -0.08 -0.04 -0.03 -0.04 2.99 2.80 2yqkA9 LYS 56 H -0.20 0.34 -0.15 -0.55 8.42 7.85 2yqkA9 LYS 56 HA -0.20 -0.01 0.34 -0.75 4.32 3.70 2yqkA9 LYS 56 HB2 -0.28 0.14 0.21 -0.04 1.87 1.90 2yqkA9 LYS 56 HB3 -0.29 -0.04 -0.07 -0.04 1.79 1.34 2yqkA9 LYS 56 HG2 -0.21 -0.03 0.04 -0.04 1.46 1.22 2yqkA9 LYS 56 HG3 -0.25 0.01 0.04 -0.04 1.46 1.22 2yqkA9 LYS 56 HD2 -0.25 -0.01 -0.05 -0.04 1.69 1.34 2yqkA9 LYS 56 HD3 -0.17 0.01 -0.05 -0.04 1.68 1.44 2yqkA9 LYS 56 HE2 -0.15 -0.02 -0.01 -0.04 2.99 2.77 2yqkA9 LYS 56 HE3 -0.14 -0.03 -0.02 -0.04 2.99 2.76 2yqkA9 THR 57 H -0.21 0.31 -0.17 -0.55 8.28 7.66 2yqkA9 THR 57 HA -0.13 -0.05 0.35 -0.75 4.39 3.81 2yqkA9 THR 57 HB -0.18 0.12 0.25 -0.04 4.32 4.46 2yqkA9 THR 57 HG23 -0.17 -0.06 0.02 -0.04 1.22 0.97 2yqkA9 SER 58 H -0.13 0.15 -0.01 -0.55 8.46 7.93 2yqkA9 SER 58 HA -0.08 0.19 0.79 -0.75 4.49 4.63 2yqkA9 SER 58 HB2 -0.14 0.01 0.10 -0.04 3.95 3.87 2yqkA9 SER 58 HB3 -0.09 -0.02 0.12 -0.04 3.93 3.89 2yqkA9 GLY 59 H -0.04 0.06 -0.09 -0.55 8.43 7.81 2yqkA9 GLY 59 HA2 -0.00 -0.03 0.32 -0.51 4.01 3.78 2yqkA9 GLY 59 HA3 -0.01 0.09 0.35 -0.51 4.01 3.94 2yqkA9 PRO 60 HA 0.05 0.06 0.37 -0.51 4.44 4.41 2yqkA9 PRO 60 HB2 0.01 -0.11 -0.09 -0.04 2.28 2.04 2yqkA9 PRO 60 HB3 0.00 0.03 0.06 -0.04 2.02 2.07 2yqkA9 PRO 60 HG2 0.00 0.03 -0.14 -0.04 2.03 1.88 2yqkA9 PRO 60 HG3 -0.00 0.05 -0.01 -0.04 2.03 2.03 2yqkA9 PRO 60 HD2 -0.00 0.15 0.17 -0.04 3.68 3.96 2yqkA9 PRO 60 HD3 0.00 0.09 0.14 -0.04 3.65 3.84 2yqkA9 SER 61 H 0.03 0.04 0.12 -0.55 8.46 8.10 2yqkA9 SER 61 HA 0.04 0.26 0.71 -0.75 4.49 4.75 2yqkA9 SER 61 HB2 0.04 0.03 0.07 -0.04 3.95 4.05 2yqkA9 SER 61 HB3 0.07 0.01 0.09 -0.04 3.93 4.05 2yqkA9 SER 62 H 0.01 0.03 -0.01 -0.55 8.46 7.94 2yqkA9 SER 62 HA 0.01 0.23 0.90 -0.75 4.49 4.87 2yqkA9 SER 62 HB2 0.00 -0.04 0.15 -0.04 3.95 4.02 2yqkA9 SER 62 HB3 0.00 0.02 0.12 -0.04 3.93 4.03 2yqkA9 GLY 63 H 0.00 0.31 -0.26 -0.55 8.43 7.94 2yqkA9 GLY 63 HA2 -0.00 0.21 0.59 -0.51 4.01 4.30 2yqkA9 GLY 63 HA3 -0.00 0.05 0.05 -0.51 4.01 3.61