============================================================================= 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 -3.679 9.384 1.186 -99.200 -91.000 TRP6 12 1.020 -2.121 7.849 0.299 -99.200 -91.000 PHE 20 1.000 -2.167 1.910 -0.478 -99.200 -91.000 TYR 27 0.840 7.867 -3.645 -4.475 -99.200 -91.000 PHE 31 1.000 1.081 -1.477 3.947 -99.200 -91.000 PHE 32 1.000 10.276 -0.738 8.408 -99.200 -91.000 PHE 50 1.000 -5.971 5.404 0.010 -99.200 -91.000 TYR 51 0.840 -3.910 -3.409 3.219 -99.200 -91.000 TYR 52 0.840 -5.655 -2.118 8.730 -99.200 -91.000 TYR 53 0.840 -12.028 5.074 5.894 -99.200 -91.000 TRP 54 1.040 -8.803 0.813 -2.178 -99.200 -91.000 TRP6 54 1.020 -8.199 -1.341 -2.927 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqkA10 GLY 1 HA2 0.01 0.02 0.13 -0.51 4.01 3.66 2yqkA10 GLY 1 HA3 0.01 -0.13 0.20 -0.51 4.01 3.58 2yqkA10 SER 2 H 0.01 0.08 0.04 -0.55 8.46 8.04 2yqkA10 SER 2 HA 0.01 0.19 0.66 -0.75 4.49 4.59 2yqkA10 SER 2 HB2 0.01 0.04 -0.21 -0.04 3.95 3.74 2yqkA10 SER 2 HB3 0.01 -0.01 0.04 -0.04 3.93 3.92 2yqkA10 SER 3 H 0.01 0.09 -0.06 -0.55 8.46 7.95 2yqkA10 SER 3 HA 0.01 0.14 0.39 -0.75 4.49 4.28 2yqkA10 SER 3 HB2 0.01 0.03 0.11 -0.04 3.95 4.06 2yqkA10 SER 3 HB3 0.01 0.20 -0.11 -0.04 3.93 3.99 2yqkA10 GLY 4 H 0.01 0.15 0.00 -0.55 8.43 8.05 2yqkA10 GLY 4 HA2 0.02 -0.04 0.42 -0.51 4.01 3.90 2yqkA10 GLY 4 HA3 0.01 0.10 0.33 -0.51 4.01 3.94 2yqkA10 SER 5 H 0.02 0.10 0.31 -0.55 8.46 8.34 2yqkA10 SER 5 HA 0.02 0.09 0.40 -0.75 4.49 4.25 2yqkA10 SER 5 HB2 0.03 0.06 0.17 -0.04 3.95 4.17 2yqkA10 SER 5 HB3 0.03 -0.11 0.17 -0.04 3.93 3.99 2yqkA10 SER 6 H 0.03 0.02 -0.00 -0.55 8.46 7.95 2yqkA10 SER 6 HA 0.03 0.18 0.76 -0.75 4.49 4.70 2yqkA10 SER 6 HB2 0.04 0.01 0.01 -0.04 3.95 3.97 2yqkA10 SER 6 HB3 0.03 0.01 -0.02 -0.04 3.93 3.91 2yqkA10 GLY 7 H 0.03 0.02 0.07 -0.55 8.43 8.00 2yqkA10 GLY 7 HA2 0.02 0.05 0.36 -0.51 4.01 3.92 2yqkA10 GLY 7 HA3 0.02 0.16 0.32 -0.51 4.01 3.99 2yqkA10 ILE 8 H 0.02 0.11 0.07 -0.55 8.25 7.90 2yqkA10 ILE 8 HA 0.02 0.22 0.93 -0.75 4.18 4.59 2yqkA10 ILE 8 HB 0.01 0.01 0.19 -0.04 1.89 2.07 2yqkA10 ILE 8 HG12 0.01 -0.07 -0.31 -0.04 1.49 1.08 2yqkA10 ILE 8 HG13 0.01 0.02 -0.06 -0.04 1.21 1.15 2yqkA10 ILE 8 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 2yqkA10 ILE 8 HD13 0.01 0.04 -0.09 -0.04 0.88 0.80 2yqkA10 GLU 9 H 0.03 0.28 -0.01 -0.55 8.60 8.35 2yqkA10 GLU 9 HA 0.04 0.15 0.93 -0.75 4.29 4.66 2yqkA10 GLU 9 HB2 0.05 -0.12 -0.05 -0.04 2.09 1.93 2yqkA10 GLU 9 HB3 0.07 0.09 -0.16 -0.04 1.99 1.95 2yqkA10 GLU 9 HG2 0.05 0.02 -0.08 -0.04 2.34 2.29 2yqkA10 GLU 9 HG3 0.08 -0.02 -0.03 -0.04 2.34 2.33 2yqkA10 LYS 10 H 0.05 0.13 0.12 -0.55 8.42 8.16 2yqkA10 LYS 10 HA 0.02 0.18 0.75 -0.75 4.32 4.52 2yqkA10 LYS 10 HB2 0.03 0.01 0.08 -0.04 1.87 1.95 2yqkA10 LYS 10 HB3 0.03 -0.02 0.07 -0.04 1.79 1.83 2yqkA10 LYS 10 HG2 0.02 -0.01 -0.02 -0.04 1.46 1.41 2yqkA10 LYS 10 HG3 0.01 0.02 0.05 -0.04 1.46 1.50 2yqkA10 LYS 10 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 2yqkA10 LYS 10 HD3 0.01 0.01 -0.02 -0.04 1.68 1.64 2yqkA10 LYS 10 HE2 0.02 -0.03 -0.20 -0.04 2.99 2.73 2yqkA10 LYS 10 HE3 0.01 0.01 -0.07 -0.04 2.99 2.91 2yqkA10 CYS 11 H 0.08 0.06 0.13 -0.55 8.50 8.22 2yqkA10 CYS 11 HA 0.02 0.18 0.82 -0.75 4.58 4.85 2yqkA10 CYS 11 HB2 0.09 -0.01 0.07 -0.04 2.97 3.09 2yqkA10 CYS 11 HB3 0.22 0.04 -0.04 -0.04 2.97 3.15 2yqkA10 TRP 12 H -0.11 0.09 0.09 -0.55 7.97 7.50 2yqkA10 TRP 12 HA -0.07 -0.07 0.39 -0.75 4.62 4.12 2yqkA10 TRP 12 HB2 0.06 0.13 -0.32 -0.04 3.23 3.06 2yqkA10 TRP 12 HB3 -0.02 0.03 0.09 -0.04 3.23 3.29 2yqkA10 TRP 12 HD1 0.06 -0.01 -0.11 -0.04 7.22 7.13 2yqkA10 TRP 12 HE1 0.03 -0.01 -0.02 -0.04 10.20 10.16 2yqkA10 TRP 12 HE3 -0.33 -0.04 -0.12 -0.04 7.59 7.05 2yqkA10 TRP 12 HZ2 -0.22 -0.09 -0.48 -0.04 7.44 6.61 2yqkA10 TRP 12 HZ3 -0.33 0.08 -0.39 -0.04 7.13 6.44 2yqkA10 TRP 12 HH2 -0.33 -0.00 -0.10 -0.04 7.19 6.72 2yqkA10 THR 13 H -0.01 0.02 0.06 -0.55 8.28 7.81 2yqkA10 THR 13 HA 0.08 0.26 0.41 -0.75 4.39 4.39 2yqkA10 THR 13 HB 0.02 -0.10 0.10 -0.04 4.32 4.31 2yqkA10 THR 13 HG23 0.00 0.06 -0.05 -0.04 1.22 1.19 2yqkA10 GLU 14 H 0.05 0.22 0.12 -0.55 8.60 8.44 2yqkA10 GLU 14 HA 0.07 0.13 0.35 -0.75 4.29 4.08 2yqkA10 GLU 14 HB2 0.04 0.02 0.16 -0.04 2.09 2.26 2yqkA10 GLU 14 HB3 0.04 0.05 -0.02 -0.04 1.99 2.01 2yqkA10 GLU 14 HG2 0.04 0.05 -0.00 -0.04 2.34 2.39 2yqkA10 GLU 14 HG3 0.05 0.00 0.05 -0.04 2.34 2.40 2yqkA10 ASP 15 H 0.03 0.08 -0.17 -0.55 8.40 7.79 2yqkA10 ASP 15 HA 0.03 0.12 0.34 -0.75 4.63 4.35 2yqkA10 ASP 15 HB2 -0.00 -0.09 0.05 -0.04 2.71 2.62 2yqkA10 ASP 15 HB3 0.00 0.10 -0.01 -0.04 2.70 2.75 2yqkA10 GLU 16 H 0.03 0.01 -0.29 -0.55 8.60 7.81 2yqkA10 GLU 16 HA 0.03 0.08 0.33 -0.75 4.29 3.98 2yqkA10 GLU 16 HB2 0.17 0.08 0.09 -0.04 2.09 2.39 2yqkA10 GLU 16 HB3 -0.29 0.02 -0.00 -0.04 1.99 1.68 2yqkA10 GLU 16 HG2 -0.19 0.09 0.03 -0.04 2.34 2.22 2yqkA10 GLU 16 HG3 -0.10 -0.08 0.07 -0.04 2.34 2.19 2yqkA10 VAL 17 H 0.22 0.53 -0.15 -0.55 8.24 8.29 2yqkA10 VAL 17 HA -0.21 -0.01 0.33 -0.75 4.13 3.49 2yqkA10 VAL 17 HB 0.05 0.05 0.07 -0.04 2.12 2.26 2yqkA10 VAL 17 HG13 -0.04 0.00 -0.11 -0.04 0.97 0.79 2yqkA10 VAL 17 HG23 0.06 0.04 -0.11 -0.04 0.95 0.90 2yqkA10 LYS 18 H 0.06 0.71 -0.14 -0.55 8.42 8.50 2yqkA10 LYS 18 HA 0.02 -0.00 0.36 -0.75 4.32 3.94 2yqkA10 LYS 18 HB2 0.03 0.11 0.17 -0.04 1.87 2.15 2yqkA10 LYS 18 HB3 0.02 -0.03 -0.01 -0.04 1.79 1.72 2yqkA10 LYS 18 HG2 0.03 -0.05 0.03 -0.04 1.46 1.44 2yqkA10 LYS 18 HG3 0.04 0.03 -0.07 -0.04 1.46 1.42 2yqkA10 LYS 18 HD2 0.03 -0.03 -0.03 -0.04 1.69 1.61 2yqkA10 LYS 18 HD3 0.02 -0.01 -0.04 -0.04 1.68 1.61 2yqkA10 LYS 18 HE2 0.01 0.01 -0.02 -0.04 2.99 2.95 2yqkA10 LYS 18 HE3 0.02 -0.01 0.02 -0.04 2.99 2.98 2yqkA10 ARG 19 H 0.06 0.63 -0.14 -0.55 8.46 8.46 2yqkA10 ARG 19 HA 0.02 0.01 0.45 -0.75 4.34 4.07 2yqkA10 ARG 19 HB2 0.07 0.14 0.20 -0.04 1.90 2.27 2yqkA10 ARG 19 HB3 0.07 -0.07 -0.02 -0.04 1.80 1.74 2yqkA10 ARG 19 HG2 0.03 0.00 0.05 -0.04 1.67 1.71 2yqkA10 ARG 19 HG3 0.02 -0.03 0.04 -0.04 1.67 1.66 2yqkA10 ARG 19 HD2 0.02 -0.03 -0.13 -0.04 3.22 3.04 2yqkA10 ARG 19 HD3 0.01 0.09 -0.00 -0.04 3.22 3.28 2yqkA10 PHE 20 H 0.20 0.73 -0.03 -0.55 8.34 8.69 2yqkA10 PHE 20 HA 0.03 -0.06 0.36 -0.75 4.62 4.20 2yqkA10 PHE 20 HB2 0.04 -0.06 0.06 -0.04 3.15 3.14 2yqkA10 PHE 20 HB3 -0.27 0.17 0.19 -0.04 3.06 3.11 2yqkA10 PHE 20 HD2 -0.18 -0.01 -0.06 -0.04 7.28 6.98 2yqkA10 PHE 20 HE2 -0.13 -0.01 -0.08 -0.04 7.38 7.12 2yqkA10 PHE 20 HZ 0.29 -0.02 -0.05 -0.04 7.32 7.50 2yqkA10 VAL 21 H 0.01 0.66 -0.09 -0.55 8.24 8.27 2yqkA10 VAL 21 HA -0.40 0.03 0.41 -0.75 4.13 3.41 2yqkA10 VAL 21 HB -0.08 0.10 0.09 -0.04 2.12 2.18 2yqkA10 VAL 21 HG13 -0.14 -0.01 -0.04 -0.04 0.97 0.73 2yqkA10 VAL 21 HG23 -0.21 0.04 0.01 -0.04 0.95 0.75 2yqkA10 LYS 22 H -0.06 0.54 -0.17 -0.55 8.42 8.18 2yqkA10 LYS 22 HA -0.07 0.02 0.40 -0.75 4.32 3.92 2yqkA10 LYS 22 HB2 -0.03 0.09 0.14 -0.04 1.87 2.04 2yqkA10 LYS 22 HB3 -0.02 0.06 0.23 -0.04 1.79 2.02 2yqkA10 LYS 22 HG2 -0.07 -0.03 0.03 -0.04 1.46 1.35 2yqkA10 LYS 22 HG3 -0.03 -0.02 -0.00 -0.04 1.46 1.36 2yqkA10 LYS 22 HD2 -0.03 0.04 -0.14 -0.04 1.69 1.53 2yqkA10 LYS 22 HD3 -0.10 -0.05 -0.21 -0.04 1.68 1.27 2yqkA10 LYS 22 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 2yqkA10 LYS 22 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 2yqkA10 GLY 23 H -0.06 0.80 -0.02 -0.55 8.43 8.61 2yqkA10 GLY 23 HA2 -0.04 0.02 0.50 -0.51 4.01 3.98 2yqkA10 GLY 23 HA3 0.06 0.05 0.33 -0.51 4.01 3.94 2yqkA10 LEU 24 H -0.24 0.57 -0.15 -0.55 8.37 8.01 2yqkA10 LEU 24 HA -0.18 0.03 0.50 -0.75 4.35 3.95 2yqkA10 LEU 24 HB2 -0.57 -0.08 0.12 -0.04 1.64 1.07 2yqkA10 LEU 24 HB3 -0.46 0.09 0.18 -0.04 1.64 1.41 2yqkA10 LEU 24 HG -0.09 0.05 -0.26 -0.04 1.64 1.30 2yqkA10 LEU 24 HD13 -0.11 -0.03 0.06 -0.04 0.93 0.81 2yqkA10 LEU 24 HD23 -0.08 -0.02 -0.05 -0.04 0.89 0.71 2yqkA10 ARG 25 H -0.14 0.41 -0.37 -0.55 8.46 7.81 2yqkA10 ARG 25 HA -0.05 0.09 0.61 -0.75 4.34 4.24 2yqkA10 ARG 25 HB2 -0.08 0.13 0.13 -0.04 1.90 2.04 2yqkA10 ARG 25 HB3 -0.04 -0.06 -0.01 -0.04 1.80 1.65 2yqkA10 ARG 25 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.57 2yqkA10 ARG 25 HG3 -0.08 0.05 -0.00 -0.04 1.67 1.60 2yqkA10 ARG 25 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2yqkA10 ARG 25 HD3 0.03 -0.02 -0.01 -0.04 3.22 3.17 2yqkA10 GLN 26 H -0.14 0.29 -0.15 -0.55 8.47 7.93 2yqkA10 GLN 26 HA -0.16 0.07 0.57 -0.75 4.36 4.08 2yqkA10 GLN 26 HB2 -0.35 -0.01 0.25 -0.04 2.15 2.00 2yqkA10 GLN 26 HB3 -0.56 -0.07 -0.01 -0.04 2.02 1.35 2yqkA10 GLN 26 HG2 -0.14 -0.02 0.01 -0.04 2.40 2.21 2yqkA10 GLN 26 HG3 -0.18 -0.06 -0.02 -0.04 2.39 2.09 2yqkA10 GLN 26 HE21 -0.29 -0.02 -0.03 -0.04 6.97 6.60 2yqkA10 GLN 26 HE22 -0.15 -0.03 -0.02 -0.04 7.69 7.45 2yqkA10 TYR 27 H -0.16 0.47 0.11 -0.55 8.29 8.15 2yqkA10 TYR 27 HA -0.06 0.10 0.60 -0.75 4.56 4.45 2yqkA10 TYR 27 HB2 -0.10 0.02 0.15 -0.04 3.06 3.08 2yqkA10 TYR 27 HB3 -0.08 -0.08 -0.06 -0.04 2.98 2.71 2yqkA10 TYR 27 HD2 -0.05 0.02 0.02 -0.04 7.15 7.10 2yqkA10 TYR 27 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.75 2yqkA10 GLY 28 H 0.02 0.21 0.04 -0.55 8.43 8.15 2yqkA10 GLY 28 HA2 -0.07 0.32 0.28 -0.51 4.01 4.02 2yqkA10 GLY 28 HA3 -0.06 0.11 0.81 -0.51 4.01 4.37 2yqkA10 LYS 29 H -0.13 0.25 0.03 -0.55 8.42 8.01 2yqkA10 LYS 29 HA -0.61 0.12 0.87 -0.75 4.32 3.96 2yqkA10 LYS 29 HB2 -0.19 0.07 0.06 -0.04 1.87 1.77 2yqkA10 LYS 29 HB3 -0.14 0.04 0.22 -0.04 1.79 1.87 2yqkA10 LYS 29 HG2 -0.15 -0.00 0.04 -0.04 1.46 1.31 2yqkA10 LYS 29 HG3 -0.37 -0.10 -0.05 -0.04 1.46 0.90 2yqkA10 LYS 29 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.59 2yqkA10 LYS 29 HD3 -0.09 0.04 0.01 -0.04 1.68 1.61 2yqkA10 LYS 29 HE2 -0.04 0.02 0.04 -0.04 2.99 2.97 2yqkA10 LYS 29 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.94 2yqkA10 ASN 30 H -0.62 0.29 -0.09 -0.55 8.53 7.57 2yqkA10 ASN 30 HA -0.18 0.12 0.47 -0.75 4.76 4.42 2yqkA10 ASN 30 HB2 -0.13 0.27 -0.23 -0.04 2.88 2.74 2yqkA10 ASN 30 HB3 -0.17 0.00 -0.05 -0.04 2.79 2.53 2yqkA10 ASN 30 HD21 -0.15 0.09 -0.02 -0.04 7.03 6.91 2yqkA10 ASN 30 HD22 -0.07 0.04 0.01 -0.04 7.74 7.68 2yqkA10 PHE 31 H -0.62 0.27 0.09 -0.55 8.34 7.52 2yqkA10 PHE 31 HA 0.00 0.08 0.35 -0.75 4.62 4.29 2yqkA10 PHE 31 HB2 0.08 0.03 0.03 -0.04 3.15 3.25 2yqkA10 PHE 31 HB3 0.08 0.01 0.05 -0.04 3.06 3.16 2yqkA10 PHE 31 HD2 0.00 0.00 0.01 -0.04 7.28 7.25 2yqkA10 PHE 31 HE2 -0.24 0.08 0.00 -0.04 7.38 7.18 2yqkA10 PHE 31 HZ -1.19 0.09 0.00 -0.04 7.32 6.19 2yqkA10 PHE 32 H 0.24 0.06 -0.45 -0.55 8.34 7.64 2yqkA10 PHE 32 HA 0.05 0.07 0.33 -0.75 4.62 4.31 2yqkA10 PHE 32 HB2 0.00 -0.03 0.05 -0.04 3.15 3.13 2yqkA10 PHE 32 HB3 -0.03 0.06 -0.05 -0.04 3.06 3.01 2yqkA10 PHE 32 HD2 0.02 -0.03 -0.04 -0.04 7.28 7.19 2yqkA10 PHE 32 HE2 0.01 0.01 -0.00 -0.04 7.38 7.36 2yqkA10 PHE 32 HZ 0.01 0.02 0.00 -0.04 7.32 7.31 2yqkA10 ARG 33 H 0.05 0.26 -0.21 -0.55 8.46 8.00 2yqkA10 ARG 33 HA -0.07 0.20 0.77 -0.75 4.34 4.48 2yqkA10 ARG 33 HB2 -0.05 -0.03 0.06 -0.04 1.90 1.84 2yqkA10 ARG 33 HB3 -0.23 0.05 -0.04 -0.04 1.80 1.54 2yqkA10 ARG 33 HG2 -0.14 0.04 -0.05 -0.04 1.67 1.48 2yqkA10 ARG 33 HG3 -0.08 0.01 0.03 -0.04 1.67 1.59 2yqkA10 ARG 33 HD2 -0.01 -0.01 -0.03 -0.04 3.22 3.13 2yqkA10 ARG 33 HD3 -0.02 0.03 -0.03 -0.04 3.22 3.16 2yqkA10 ILE 34 H -0.10 0.60 0.10 -0.55 8.25 8.31 2yqkA10 ILE 34 HA -0.12 0.09 0.32 -0.75 4.18 3.71 2yqkA10 ILE 34 HB 0.08 -0.09 -0.06 -0.04 1.89 1.77 2yqkA10 ILE 34 HG12 0.02 0.05 -0.04 -0.04 1.49 1.48 2yqkA10 ILE 34 HG13 -0.20 0.10 -0.01 -0.04 1.21 1.06 2yqkA10 ILE 34 HG23 0.10 -0.00 -0.08 -0.04 0.93 0.91 2yqkA10 ILE 34 HD13 -0.16 -0.04 -0.33 -0.04 0.88 0.31 2yqkA10 ARG 35 H 0.05 0.49 -0.45 -0.55 8.46 7.99 2yqkA10 ARG 35 HA 0.06 -0.10 0.46 -0.75 4.34 4.01 2yqkA10 ARG 35 HB2 0.11 -0.13 0.01 -0.04 1.90 1.85 2yqkA10 ARG 35 HB3 0.01 0.19 0.01 -0.04 1.80 1.96 2yqkA10 ARG 35 HG2 -0.03 0.07 -0.53 -0.04 1.67 1.14 2yqkA10 ARG 35 HG3 0.01 -0.05 -0.13 -0.04 1.67 1.47 2yqkA10 ARG 35 HD2 0.01 -0.14 -0.49 -0.04 3.22 2.56 2yqkA10 ARG 35 HD3 -0.00 -0.03 -0.17 -0.04 3.22 2.98 2yqkA10 LYS 36 H -0.06 0.21 -0.28 -0.55 8.42 7.74 2yqkA10 LYS 36 HA -0.06 0.02 0.31 -0.75 4.32 3.83 2yqkA10 LYS 36 HB2 -0.12 0.13 0.23 -0.04 1.87 2.06 2yqkA10 LYS 36 HB3 -0.07 0.03 0.01 -0.04 1.79 1.72 2yqkA10 LYS 36 HG2 -0.09 -0.03 0.05 -0.04 1.46 1.35 2yqkA10 LYS 36 HG3 -0.06 -0.00 0.10 -0.04 1.46 1.45 2yqkA10 LYS 36 HD2 -0.09 0.02 0.08 -0.04 1.69 1.66 2yqkA10 LYS 36 HD3 -0.17 0.02 0.07 -0.04 1.68 1.56 2yqkA10 LYS 36 HE2 -0.07 -0.02 0.04 -0.04 2.99 2.90 2yqkA10 LYS 36 HE3 -0.08 0.03 0.04 -0.04 2.99 2.93 2yqkA10 GLU 37 H -0.03 0.17 -0.76 -0.55 8.60 7.43 2yqkA10 GLU 37 HA -0.01 0.15 0.74 -0.75 4.29 4.42 2yqkA10 GLU 37 HB2 0.01 0.01 0.01 -0.04 2.09 2.08 2yqkA10 GLU 37 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.94 2yqkA10 GLU 37 HG2 -0.06 0.05 -0.15 -0.04 2.34 2.14 2yqkA10 GLU 37 HG3 -0.06 -0.06 -0.09 -0.04 2.34 2.09 2yqkA10 LEU 38 H 0.02 0.28 -0.10 -0.55 8.37 8.02 2yqkA10 LEU 38 HA 0.03 0.10 0.69 -0.75 4.35 4.41 2yqkA10 LEU 38 HB2 0.07 -0.02 0.25 -0.04 1.64 1.90 2yqkA10 LEU 38 HB3 0.07 -0.10 -0.01 -0.04 1.64 1.57 2yqkA10 LEU 38 HG 0.09 0.08 0.07 -0.04 1.64 1.84 2yqkA10 LEU 38 HD13 0.09 -0.09 -0.22 -0.04 0.93 0.68 2yqkA10 LEU 38 HD23 0.05 0.01 -0.01 -0.04 0.89 0.90 2yqkA10 LEU 39 H 0.02 0.07 0.13 -0.55 8.37 8.05 2yqkA10 LEU 39 HA -0.05 0.20 0.94 -0.75 4.35 4.69 2yqkA10 LEU 39 HB2 -0.05 -0.02 0.19 -0.04 1.64 1.72 2yqkA10 LEU 39 HB3 -0.13 -0.10 0.13 -0.04 1.64 1.49 2yqkA10 LEU 39 HG 0.02 -0.00 -0.12 -0.04 1.64 1.50 2yqkA10 LEU 39 HD13 -0.26 -0.02 -0.01 -0.04 0.93 0.60 2yqkA10 LEU 39 HD23 -0.08 0.08 -0.14 -0.04 0.89 0.71 2yqkA10 PRO 40 HA -0.05 0.02 0.21 -0.51 4.44 4.11 2yqkA10 PRO 40 HB2 -0.05 -0.03 -0.01 -0.04 2.28 2.15 2yqkA10 PRO 40 HB3 -0.05 0.18 0.14 -0.04 2.02 2.25 2yqkA10 PRO 40 HG2 -0.04 -0.08 -0.04 -0.04 2.03 1.84 2yqkA10 PRO 40 HG3 -0.03 0.16 -0.07 -0.04 2.03 2.05 2yqkA10 PRO 40 HD2 -0.04 0.08 -0.00 -0.04 3.68 3.68 2yqkA10 PRO 40 HD3 -0.02 0.17 -0.85 -0.04 3.65 2.91 2yqkA10 ASN 41 H -0.06 0.03 -0.36 -0.55 8.53 7.60 2yqkA10 ASN 41 HA -0.05 0.17 0.63 -0.75 4.76 4.75 2yqkA10 ASN 41 HB2 -0.05 0.02 0.03 -0.04 2.88 2.84 2yqkA10 ASN 41 HB3 -0.07 -0.06 -0.00 -0.04 2.79 2.61 2yqkA10 ASN 41 HD21 -0.06 -0.02 -0.03 -0.04 7.03 6.88 2yqkA10 ASN 41 HD22 -0.05 -0.01 -0.01 -0.04 7.74 7.63 2yqkA10 LYS 42 H -0.09 0.03 -0.30 -0.55 8.42 7.51 2yqkA10 LYS 42 HA -0.10 0.10 0.55 -0.75 4.32 4.12 2yqkA10 LYS 42 HB2 -0.13 0.15 0.07 -0.04 1.87 1.91 2yqkA10 LYS 42 HB3 -0.18 -0.17 0.20 -0.04 1.79 1.60 2yqkA10 LYS 42 HG2 -0.17 -0.05 0.01 -0.04 1.46 1.21 2yqkA10 LYS 42 HG3 -0.34 -0.03 0.04 -0.04 1.46 1.10 2yqkA10 LYS 42 HD2 -0.27 -0.04 0.04 -0.04 1.69 1.38 2yqkA10 LYS 42 HD3 -0.15 0.08 -0.11 -0.04 1.68 1.46 2yqkA10 LYS 42 HE2 -0.30 -0.04 0.01 -0.04 2.99 2.62 2yqkA10 LYS 42 HE3 -0.22 -0.00 0.00 -0.04 2.99 2.73 2yqkA10 GLU 43 H -0.07 0.04 0.18 -0.55 8.60 8.21 2yqkA10 GLU 43 HA -0.02 0.36 0.91 -0.75 4.29 4.78 2yqkA10 GLU 43 HB2 0.00 -0.10 0.10 -0.04 2.09 2.04 2yqkA10 GLU 43 HB3 0.01 -0.08 0.15 -0.04 1.99 2.04 2yqkA10 GLU 43 HG2 -0.01 0.07 -0.01 -0.04 2.34 2.35 2yqkA10 GLU 43 HG3 -0.03 0.09 -0.33 -0.04 2.34 2.03 2yqkA10 THR 44 H 0.02 0.27 0.15 -0.55 8.28 8.18 2yqkA10 THR 44 HA 0.04 0.11 0.44 -0.75 4.39 4.23 2yqkA10 THR 44 HB 0.09 0.02 -0.04 -0.04 4.32 4.35 2yqkA10 THR 44 HG23 0.14 0.03 -0.04 -0.04 1.22 1.30 2yqkA10 GLY 45 H 0.05 0.09 -0.20 -0.55 8.43 7.82 2yqkA10 GLY 45 HA2 0.08 0.10 0.35 -0.51 4.01 4.04 2yqkA10 GLY 45 HA3 0.07 0.10 0.26 -0.51 4.01 3.94 2yqkA10 GLU 46 H 0.08 0.13 -0.27 -0.55 8.60 8.00 2yqkA10 GLU 46 HA 0.29 0.10 0.41 -0.75 4.29 4.34 2yqkA10 GLU 46 HB2 0.09 0.07 0.12 -0.04 2.09 2.32 2yqkA10 GLU 46 HB3 0.46 0.03 0.01 -0.04 1.99 2.44 2yqkA10 GLU 46 HG2 0.07 -0.07 0.03 -0.04 2.34 2.33 2yqkA10 GLU 46 HG3 -0.08 -0.01 0.07 -0.04 2.34 2.28 2yqkA10 LEU 47 H 0.14 0.22 -0.16 -0.55 8.37 8.02 2yqkA10 LEU 47 HA 0.10 0.06 0.37 -0.75 4.35 4.13 2yqkA10 LEU 47 HB2 0.03 0.02 0.19 -0.04 1.64 1.84 2yqkA10 LEU 47 HB3 -0.26 0.00 -0.01 -0.04 1.64 1.34 2yqkA10 LEU 47 HG 0.39 -0.01 0.02 -0.04 1.64 2.00 2yqkA10 LEU 47 HD13 0.12 -0.01 -0.04 -0.04 0.93 0.96 2yqkA10 LEU 47 HD23 0.41 -0.00 -0.04 -0.04 0.89 1.22 2yqkA10 ILE 48 H -0.10 0.70 0.01 -0.55 8.25 8.32 2yqkA10 ILE 48 HA -0.36 0.02 0.40 -0.75 4.18 3.48 2yqkA10 ILE 48 HB 0.07 0.04 0.12 -0.04 1.89 2.08 2yqkA10 ILE 48 HG12 -0.08 -0.04 0.03 -0.04 1.49 1.36 2yqkA10 ILE 48 HG13 -0.13 0.07 0.12 -0.04 1.21 1.23 2yqkA10 ILE 48 HG23 0.20 0.00 -0.07 -0.04 0.93 1.02 2yqkA10 ILE 48 HD13 0.12 -0.02 -0.08 -0.04 0.88 0.85 2yqkA10 THR 49 H 0.12 0.54 -0.09 -0.55 8.28 8.30 2yqkA10 THR 49 HA 0.24 0.00 0.39 -0.75 4.39 4.27 2yqkA10 THR 49 HB 0.18 0.04 0.17 -0.04 4.32 4.67 2yqkA10 THR 49 HG23 0.19 -0.01 -0.05 -0.04 1.22 1.30 2yqkA10 PHE 50 H 0.11 0.59 -0.25 -0.55 8.34 8.24 2yqkA10 PHE 50 HA -0.20 0.00 0.41 -0.75 4.62 4.08 2yqkA10 PHE 50 HB2 -0.71 0.10 0.14 -0.04 3.15 2.64 2yqkA10 PHE 50 HB3 -1.07 0.07 0.08 -0.04 3.06 2.10 2yqkA10 PHE 50 HD2 -1.32 0.01 -0.12 -0.04 7.28 5.80 2yqkA10 PHE 50 HE2 -0.66 0.02 -0.03 -0.04 7.38 6.67 2yqkA10 PHE 50 HZ -0.33 0.01 -0.03 -0.04 7.32 6.93 2yqkA10 TYR 51 H 0.13 0.49 -0.21 -0.55 8.29 8.16 2yqkA10 TYR 51 HA 0.44 0.02 0.43 -0.75 4.56 4.71 2yqkA10 TYR 51 HB2 0.29 -0.02 0.11 -0.04 3.06 3.39 2yqkA10 TYR 51 HB3 -0.14 0.12 0.23 -0.04 2.98 3.15 2yqkA10 TYR 51 HD2 -0.03 -0.00 -0.01 -0.04 7.15 7.06 2yqkA10 TYR 51 HE2 0.10 0.01 -0.03 -0.04 6.85 6.89 2yqkA10 TYR 52 H 0.12 0.57 -0.03 -0.55 8.29 8.41 2yqkA10 TYR 52 HA -0.11 0.05 0.44 -0.75 4.56 4.19 2yqkA10 TYR 52 HB2 0.04 0.06 0.16 -0.04 3.06 3.28 2yqkA10 TYR 52 HB3 -0.04 0.02 -0.02 -0.04 2.98 2.90 2yqkA10 TYR 52 HD2 0.04 0.01 -0.06 -0.04 7.15 7.10 2yqkA10 TYR 52 HE2 0.13 -0.03 -0.03 -0.04 6.85 6.88 2yqkA10 TYR 53 H 0.19 0.62 -0.01 -0.55 8.29 8.54 2yqkA10 TYR 53 HA -0.04 0.15 0.35 -0.75 4.56 4.26 2yqkA10 TYR 53 HB2 -0.10 0.20 0.16 -0.04 3.06 3.27 2yqkA10 TYR 53 HB3 -0.27 -0.01 -0.04 -0.04 2.98 2.62 2yqkA10 TYR 53 HD2 -0.08 -0.00 0.02 -0.04 7.15 7.05 2yqkA10 TYR 53 HE2 -0.05 -0.01 0.04 -0.04 6.85 6.79 2yqkA10 TRP 54 H 0.12 0.47 -0.35 -0.55 7.97 7.67 2yqkA10 TRP 54 HA -0.15 -0.00 0.41 -0.75 4.62 4.12 2yqkA10 TRP 54 HB2 -0.33 0.05 0.13 -0.04 3.23 3.04 2yqkA10 TRP 54 HB3 0.04 0.05 0.11 -0.04 3.23 3.39 2yqkA10 TRP 54 HD1 -0.12 -0.03 0.00 -0.04 7.22 7.03 2yqkA10 TRP 54 HE1 0.07 -0.04 -0.02 -0.04 10.20 10.18 2yqkA10 TRP 54 HE3 0.08 0.08 -0.17 -0.04 7.59 7.54 2yqkA10 TRP 54 HZ2 0.07 -0.03 -0.03 -0.04 7.44 7.42 2yqkA10 TRP 54 HZ3 0.09 0.01 -0.06 -0.04 7.13 7.13 2yqkA10 TRP 54 HH2 0.06 -0.00 -0.03 -0.04 7.19 7.18 2yqkA10 LYS 55 H 0.10 0.47 -0.22 -0.55 8.42 8.22 2yqkA10 LYS 55 HA -0.15 -0.00 0.45 -0.75 4.32 3.86 2yqkA10 LYS 55 HB2 -0.27 0.07 0.16 -0.04 1.87 1.79 2yqkA10 LYS 55 HB3 -0.11 0.04 0.11 -0.04 1.79 1.78 2yqkA10 LYS 55 HG2 -0.07 -0.02 0.13 -0.04 1.46 1.47 2yqkA10 LYS 55 HG3 -0.09 -0.05 0.03 -0.04 1.46 1.31 2yqkA10 LYS 55 HD2 -0.02 0.05 -0.16 -0.04 1.69 1.52 2yqkA10 LYS 55 HD3 -0.00 -0.05 -0.02 -0.04 1.68 1.57 2yqkA10 LYS 55 HE2 -0.16 0.04 -0.03 -0.04 2.99 2.80 2yqkA10 LYS 55 HE3 0.11 -0.04 -0.03 -0.04 2.99 2.99 2yqkA10 LYS 56 H -0.05 0.39 -0.57 -0.55 8.42 7.64 2yqkA10 LYS 56 HA -0.10 0.06 0.69 -0.75 4.32 4.22 2yqkA10 LYS 56 HB2 -0.05 -0.03 -0.17 -0.04 1.87 1.58 2yqkA10 LYS 56 HB3 -0.08 0.03 0.13 -0.04 1.79 1.84 2yqkA10 LYS 56 HG2 -0.09 -0.05 -0.02 -0.04 1.46 1.26 2yqkA10 LYS 56 HG3 -0.08 -0.02 -0.17 -0.04 1.46 1.14 2yqkA10 LYS 56 HD2 -0.06 0.05 -0.01 -0.04 1.69 1.63 2yqkA10 LYS 56 HD3 -0.04 -0.02 -0.03 -0.04 1.68 1.54 2yqkA10 LYS 56 HE2 -0.05 -0.02 -0.02 -0.04 2.99 2.86 2yqkA10 LYS 56 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.84 2yqkA10 THR 57 H -0.13 0.09 -0.09 -0.55 8.28 7.60 2yqkA10 THR 57 HA 0.06 0.20 0.96 -0.75 4.39 4.85 2yqkA10 THR 57 HB -0.07 -0.07 0.04 -0.04 4.32 4.18 2yqkA10 THR 57 HG23 0.05 -0.00 -0.00 -0.04 1.22 1.22 2yqkA10 SER 58 H -0.10 0.11 0.07 -0.55 8.46 7.99 2yqkA10 SER 58 HA -0.04 0.15 0.67 -0.75 4.49 4.52 2yqkA10 SER 58 HB2 -0.08 -0.01 0.22 -0.04 3.95 4.04 2yqkA10 SER 58 HB3 -0.05 0.03 0.14 -0.04 3.93 4.01 2yqkA10 GLY 59 H -0.04 0.40 -0.25 -0.55 8.43 7.99 2yqkA10 GLY 59 HA2 -0.05 0.09 0.39 -0.51 4.01 3.92 2yqkA10 GLY 59 HA3 -0.05 0.04 0.19 -0.51 4.01 3.68 2yqkA10 PRO 60 HA -0.03 0.06 0.43 -0.51 4.44 4.39 2yqkA10 PRO 60 HB2 -0.02 -0.03 0.00 -0.04 2.28 2.19 2yqkA10 PRO 60 HB3 -0.02 0.06 0.08 -0.04 2.02 2.09 2yqkA10 PRO 60 HG2 -0.03 -0.00 0.13 -0.04 2.03 2.09 2yqkA10 PRO 60 HG3 -0.03 0.06 0.08 -0.04 2.03 2.10 2yqkA10 PRO 60 HD2 -0.04 0.09 0.17 -0.04 3.68 3.85 2yqkA10 PRO 60 HD3 -0.04 0.16 0.16 -0.04 3.65 3.90 2yqkA10 SER 61 H -0.02 0.21 0.12 -0.55 8.46 8.23 2yqkA10 SER 61 HA -0.02 0.12 0.68 -0.75 4.49 4.52 2yqkA10 SER 61 HB2 -0.02 0.10 0.07 -0.04 3.95 4.07 2yqkA10 SER 61 HB3 -0.02 0.00 0.23 -0.04 3.93 4.11 2yqkA10 SER 62 H -0.02 0.40 -0.35 -0.55 8.46 7.95 2yqkA10 SER 62 HA -0.01 0.20 0.77 -0.75 4.49 4.69 2yqkA10 SER 62 HB2 -0.01 0.02 -0.17 -0.04 3.95 3.75 2yqkA10 SER 62 HB3 -0.01 0.01 0.02 -0.04 3.93 3.90 2yqkA10 GLY 63 H -0.01 0.13 -0.17 -0.55 8.43 7.83 2yqkA10 GLY 63 HA2 -0.01 0.05 0.12 -0.51 4.01 3.67 2yqkA10 GLY 63 HA3 -0.01 0.24 0.63 -0.51 4.01 4.35