============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 17 1.000 -5.188 8.115 6.969 -99.200 -91.000 PHE 18 1.000 -1.121 1.806 5.309 -99.200 -91.000 PHE 20 1.000 -5.709 9.162 -0.392 -99.200 -91.000 PHE 24 1.000 -4.145 9.568 -3.866 -99.200 -91.000 TRP 48 1.040 -9.067 9.631 5.509 -99.200 -91.000 TRP6 48 1.020 -9.759 8.008 3.943 -99.200 -91.000 TYR 59 0.840 -9.265 5.206 -2.140 -99.200 -91.000 TYR 70 0.840 -5.828 -9.394 11.942 -99.200 -91.000 TYR 77 0.840 -2.257 -15.460 18.630 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqiA1 GLY 1 HA2 -0.00 -0.05 0.15 -0.51 4.01 3.60 2yqiA1 GLY 1 HA3 -0.00 -0.02 0.13 -0.51 4.01 3.61 2yqiA1 SER 2 H -0.01 0.14 0.11 -0.55 8.46 8.15 2yqiA1 SER 2 HA -0.01 0.21 0.91 -0.75 4.49 4.84 2yqiA1 SER 2 HB2 -0.01 -0.04 0.01 -0.04 3.95 3.87 2yqiA1 SER 2 HB3 -0.02 0.01 -0.06 -0.04 3.93 3.81 2yqiA1 SER 3 H -0.04 0.18 0.08 -0.55 8.46 8.13 2yqiA1 SER 3 HA -0.04 0.14 0.87 -0.75 4.49 4.71 2yqiA1 SER 3 HB2 -0.06 -0.04 0.18 -0.04 3.95 3.99 2yqiA1 SER 3 HB3 -0.07 0.08 0.06 -0.04 3.93 3.96 2yqiA1 GLY 4 H -0.04 0.17 0.00 -0.55 8.43 8.01 2yqiA1 GLY 4 HA2 -0.08 0.22 0.86 -0.51 4.01 4.51 2yqiA1 GLY 4 HA3 -0.05 -0.04 0.33 -0.51 4.01 3.74 2yqiA1 SER 5 H -0.04 0.22 0.14 -0.55 8.46 8.23 2yqiA1 SER 5 HA -0.03 0.03 0.47 -0.75 4.49 4.19 2yqiA1 SER 5 HB2 -0.02 0.26 -0.16 -0.04 3.95 3.98 2yqiA1 SER 5 HB3 -0.05 0.02 -0.03 -0.04 3.93 3.82 2yqiA1 SER 6 H -0.03 0.11 0.03 -0.55 8.46 8.02 2yqiA1 SER 6 HA -0.01 0.09 0.52 -0.75 4.49 4.35 2yqiA1 SER 6 HB2 -0.01 -0.00 0.01 -0.04 3.95 3.90 2yqiA1 SER 6 HB3 0.01 -0.12 0.16 -0.04 3.93 3.93 2yqiA1 GLY 7 H 0.01 0.02 0.12 -0.55 8.43 8.03 2yqiA1 GLY 7 HA2 0.01 0.14 0.43 -0.51 4.01 4.07 2yqiA1 GLY 7 HA3 0.01 -0.05 0.34 -0.51 4.01 3.81 2yqiA1 ASN 8 H 0.04 -0.04 0.04 -0.55 8.53 8.02 2yqiA1 ASN 8 HA 0.05 0.06 0.34 -0.75 4.76 4.46 2yqiA1 ASN 8 HB2 0.14 -0.14 0.14 -0.04 2.88 2.98 2yqiA1 ASN 8 HB3 0.17 0.09 -0.00 -0.04 2.79 3.00 2yqiA1 ASN 8 HD21 0.04 0.01 0.04 -0.04 7.03 7.07 2yqiA1 ASN 8 HD22 0.07 -0.02 0.06 -0.04 7.74 7.81 2yqiA1 ALA 9 H 0.03 -0.12 -0.14 -0.55 8.40 7.62 2yqiA1 ALA 9 HA -0.22 0.08 0.32 -0.75 4.34 3.77 2yqiA1 ALA 9 HB3 -0.41 -0.02 -0.00 -0.04 1.41 0.94 2yqiA1 PRO 10 HA 0.04 0.09 0.43 -0.51 4.44 4.49 2yqiA1 PRO 10 HB2 0.22 0.10 -0.05 -0.04 2.28 2.51 2yqiA1 PRO 10 HB3 0.02 0.01 0.09 -0.04 2.02 2.10 2yqiA1 PRO 10 HG2 -0.30 -0.01 -0.06 -0.04 2.03 1.61 2yqiA1 PRO 10 HG3 -0.21 0.01 -0.24 -0.04 2.03 1.54 2yqiA1 PRO 10 HD2 -0.31 0.00 0.16 -0.04 3.68 3.49 2yqiA1 PRO 10 HD3 -0.08 0.19 0.13 -0.04 3.65 3.84 2yqiA1 LYS 11 H 0.06 0.07 0.12 -0.55 8.42 8.13 2yqiA1 LYS 11 HA -0.02 0.05 0.45 -0.75 4.32 4.05 2yqiA1 LYS 11 HB2 -0.09 0.05 -0.02 -0.04 1.87 1.77 2yqiA1 LYS 11 HB3 -0.03 0.03 0.05 -0.04 1.79 1.79 2yqiA1 LYS 11 HG2 0.01 -0.02 0.10 -0.04 1.46 1.51 2yqiA1 LYS 11 HG3 -0.03 0.00 -0.05 -0.04 1.46 1.35 2yqiA1 LYS 11 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.59 2yqiA1 LYS 11 HD3 -0.02 -0.03 -0.01 -0.04 1.68 1.58 2yqiA1 LYS 11 HE2 -0.05 -0.05 -0.07 -0.04 2.99 2.78 2yqiA1 LYS 11 HE3 -0.11 0.19 -0.14 -0.04 2.99 2.88 2yqiA1 ARG 12 H -0.18 0.12 0.08 -0.55 8.46 7.93 2yqiA1 ARG 12 HA -1.19 0.08 0.44 -0.75 4.34 2.92 2yqiA1 ARG 12 HB2 -0.23 0.00 0.08 -0.04 1.90 1.72 2yqiA1 ARG 12 HB3 -0.31 0.06 -0.02 -0.04 1.80 1.50 2yqiA1 ARG 12 HG2 -0.30 -0.02 0.03 -0.04 1.67 1.34 2yqiA1 ARG 12 HG3 -0.12 0.05 0.05 -0.04 1.67 1.60 2yqiA1 ARG 12 HD2 -0.05 -0.04 0.00 -0.04 3.22 3.09 2yqiA1 ARG 12 HD3 -0.12 0.01 -0.02 -0.04 3.22 3.05 2yqiA1 PRO 13 HA -0.18 0.08 0.43 -0.51 4.44 4.26 2yqiA1 PRO 13 HB2 -0.09 0.07 -0.07 -0.04 2.28 2.15 2yqiA1 PRO 13 HB3 -0.11 0.12 0.00 -0.04 2.02 2.00 2yqiA1 PRO 13 HG2 -0.18 -0.01 0.04 -0.04 2.03 1.85 2yqiA1 PRO 13 HG3 -0.13 -0.02 0.04 -0.04 2.03 1.88 2yqiA1 PRO 13 HD2 -0.65 0.04 0.21 -0.04 3.68 3.23 2yqiA1 PRO 13 HD3 -1.40 0.17 0.21 -0.04 3.65 2.59 2yqiA1 PRO 14 HA -0.30 0.09 0.43 -0.51 4.44 4.15 2yqiA1 PRO 14 HB2 0.12 -0.11 -0.00 -0.04 2.28 2.25 2yqiA1 PRO 14 HB3 -0.15 0.07 0.09 -0.04 2.02 1.99 2yqiA1 PRO 14 HG2 0.02 -0.01 -0.00 -0.04 2.03 2.00 2yqiA1 PRO 14 HG3 0.04 0.07 0.04 -0.04 2.03 2.13 2yqiA1 PRO 14 HD2 -0.06 0.08 0.21 -0.04 3.68 3.87 2yqiA1 PRO 14 HD3 -0.11 0.21 0.18 -0.04 3.65 3.90 2yqiA1 SER 15 H -0.07 0.08 0.23 -0.55 8.46 8.15 2yqiA1 SER 15 HA -0.00 0.30 0.97 -0.75 4.49 5.00 2yqiA1 SER 15 HB2 -0.00 0.03 0.12 -0.04 3.95 4.06 2yqiA1 SER 15 HB3 -0.05 0.19 0.04 -0.04 3.93 4.06 2yqiA1 GLY 16 H 0.06 0.25 0.17 -0.55 8.43 8.36 2yqiA1 GLY 16 HA2 0.16 0.31 0.29 -0.51 4.01 4.26 2yqiA1 GLY 16 HA3 0.22 0.04 0.14 -0.51 4.01 3.90 2yqiA1 PHE 17 H -0.29 -0.04 -0.76 -0.55 8.34 6.70 2yqiA1 PHE 17 HA -3.02 0.14 0.46 -0.75 4.62 1.44 2yqiA1 PHE 17 HB2 -2.19 0.06 0.01 -0.04 3.15 0.98 2yqiA1 PHE 17 HB3 -0.69 -0.06 0.04 -0.04 3.06 2.31 2yqiA1 PHE 17 HD2 -0.66 -0.00 0.01 -0.04 7.28 6.59 2yqiA1 PHE 17 HE2 -0.07 0.01 -0.13 -0.04 7.38 7.16 2yqiA1 PHE 17 HZ -0.05 0.00 -0.06 -0.04 7.32 7.17 2yqiA1 PHE 18 H -0.29 0.21 0.08 -0.55 8.34 7.79 2yqiA1 PHE 18 HA -0.76 0.08 0.50 -0.75 4.62 3.69 2yqiA1 PHE 18 HB2 -0.41 0.04 0.18 -0.04 3.15 2.92 2yqiA1 PHE 18 HB3 -0.25 -0.14 0.27 -0.04 3.06 2.91 2yqiA1 PHE 18 HD2 -0.23 -0.00 -0.06 -0.04 7.28 6.94 2yqiA1 PHE 18 HE2 -0.11 0.04 -0.04 -0.04 7.38 7.22 2yqiA1 PHE 18 HZ -0.09 0.04 -0.03 -0.04 7.32 7.19 2yqiA1 LEU 19 H 0.07 0.37 -0.06 -0.55 8.37 8.20 2yqiA1 LEU 19 HA 0.02 0.03 0.28 -0.75 4.35 3.93 2yqiA1 LEU 19 HB2 0.14 0.10 -0.05 -0.04 1.64 1.78 2yqiA1 LEU 19 HB3 0.17 0.04 -0.05 -0.04 1.64 1.76 2yqiA1 LEU 19 HG 0.13 -0.10 -0.17 -0.04 1.64 1.46 2yqiA1 LEU 19 HD13 0.13 0.00 -0.23 -0.04 0.93 0.78 2yqiA1 LEU 19 HD23 0.11 0.01 -0.05 -0.04 0.89 0.92 2yqiA1 PHE 20 H -0.08 0.23 -0.79 -0.55 8.34 7.15 2yqiA1 PHE 20 HA -0.09 0.07 0.52 -0.75 4.62 4.36 2yqiA1 PHE 20 HB2 -1.10 -0.01 0.06 -0.04 3.15 2.06 2yqiA1 PHE 20 HB3 -0.32 0.17 0.12 -0.04 3.06 2.99 2yqiA1 PHE 20 HD2 -0.28 0.06 -0.12 -0.04 7.28 6.89 2yqiA1 PHE 20 HE2 -0.72 -0.01 -0.08 -0.04 7.38 6.52 2yqiA1 PHE 20 HZ -0.80 -0.01 -0.11 -0.04 7.32 6.36 2yqiA1 CYS 21 H -0.21 0.41 0.05 -0.55 8.50 8.20 2yqiA1 CYS 21 HA -0.21 0.01 0.46 -0.75 4.58 4.09 2yqiA1 CYS 21 HB2 -0.22 -0.07 0.09 -0.04 2.97 2.74 2yqiA1 CYS 21 HB3 -0.47 0.15 0.21 -0.04 2.97 2.82 2yqiA1 SER 22 H -0.58 0.70 -0.15 -0.55 8.46 7.89 2yqiA1 SER 22 HA -0.34 0.05 0.49 -0.75 4.49 3.94 2yqiA1 SER 22 HB2 -1.00 -0.03 -0.02 -0.04 3.95 2.86 2yqiA1 SER 22 HB3 -0.26 0.09 -0.06 -0.04 3.93 3.66 2yqiA1 GLU 23 H -0.19 0.27 -0.41 -0.55 8.60 7.73 2yqiA1 GLU 23 HA -0.10 0.09 0.62 -0.75 4.29 4.16 2yqiA1 GLU 23 HB2 0.02 -0.00 0.12 -0.04 2.09 2.18 2yqiA1 GLU 23 HB3 0.04 0.09 0.21 -0.04 1.99 2.29 2yqiA1 GLU 23 HG2 -0.16 0.00 -0.17 -0.04 2.34 1.97 2yqiA1 GLU 23 HG3 -0.10 -0.04 0.11 -0.04 2.34 2.27 2yqiA1 PHE 24 H -0.15 0.34 -0.22 -0.55 8.34 7.76 2yqiA1 PHE 24 HA -0.22 0.10 0.76 -0.75 4.62 4.51 2yqiA1 PHE 24 HB2 -0.81 0.18 0.14 -0.04 3.15 2.62 2yqiA1 PHE 24 HB3 -0.31 -0.10 0.05 -0.04 3.06 2.67 2yqiA1 PHE 24 HD2 -0.50 0.07 0.02 -0.04 7.28 6.83 2yqiA1 PHE 24 HE2 0.14 -0.02 -0.02 -0.04 7.38 7.44 2yqiA1 PHE 24 HZ 0.25 -0.02 -0.02 -0.04 7.32 7.49 2yqiA1 ARG 25 H -0.12 0.21 -0.31 -0.55 8.46 7.68 2yqiA1 ARG 25 HA -0.05 -0.04 0.41 -0.75 4.34 3.90 2yqiA1 ARG 25 HB2 -0.15 0.22 0.25 -0.04 1.90 2.19 2yqiA1 ARG 25 HB3 -0.09 0.07 0.03 -0.04 1.80 1.76 2yqiA1 ARG 25 HG2 -0.05 -0.04 -0.05 -0.04 1.67 1.49 2yqiA1 ARG 25 HG3 -0.06 -0.07 0.05 -0.04 1.67 1.55 2yqiA1 ARG 25 HD2 -0.14 0.02 -0.06 -0.04 3.22 3.00 2yqiA1 ARG 25 HD3 -0.09 0.02 -0.01 -0.04 3.22 3.10 2yqiA1 PRO 26 HA -0.05 0.05 0.29 -0.51 4.44 4.21 2yqiA1 PRO 26 HB2 -0.10 0.02 -0.02 -0.04 2.28 2.14 2yqiA1 PRO 26 HB3 -0.06 0.02 0.03 -0.04 2.02 1.96 2yqiA1 PRO 26 HG2 -0.11 0.16 0.03 -0.04 2.03 2.07 2yqiA1 PRO 26 HG3 -0.07 0.02 0.05 -0.04 2.03 1.99 2yqiA1 PRO 26 HD2 -0.13 0.02 -0.87 -0.04 3.68 2.66 2yqiA1 PRO 26 HD3 -0.10 0.30 0.00 -0.04 3.65 3.81 2yqiA1 LYS 27 H -0.10 0.24 -0.35 -0.55 8.42 7.65 2yqiA1 LYS 27 HA -0.05 0.07 0.38 -0.75 4.32 3.96 2yqiA1 LYS 27 HB2 -0.05 0.11 0.15 -0.04 1.87 2.03 2yqiA1 LYS 27 HB3 -0.04 -0.01 0.01 -0.04 1.79 1.70 2yqiA1 LYS 27 HG2 -0.12 -0.01 0.02 -0.04 1.46 1.31 2yqiA1 LYS 27 HG3 -0.18 -0.01 0.06 -0.04 1.46 1.29 2yqiA1 LYS 27 HD2 -0.51 0.03 0.11 -0.04 1.69 1.29 2yqiA1 LYS 27 HD3 -0.20 -0.03 0.03 -0.04 1.68 1.45 2yqiA1 LYS 27 HE2 -0.22 -0.03 0.01 -0.04 2.99 2.71 2yqiA1 LYS 27 HE3 -0.40 0.07 0.04 -0.04 2.99 2.67 2yqiA1 ILE 28 H -0.01 0.47 -0.01 -0.55 8.25 8.15 2yqiA1 ILE 28 HA 0.02 -0.01 0.39 -0.75 4.18 3.83 2yqiA1 ILE 28 HB 0.00 0.12 0.15 -0.04 1.89 2.12 2yqiA1 ILE 28 HG12 0.06 -0.05 0.06 -0.04 1.49 1.52 2yqiA1 ILE 28 HG13 0.04 0.33 0.13 -0.04 1.21 1.67 2yqiA1 ILE 28 HG23 0.02 -0.03 -0.03 -0.04 0.93 0.85 2yqiA1 ILE 28 HD13 0.05 -0.03 -0.00 -0.04 0.88 0.86 2yqiA1 LYS 29 H -0.02 0.67 -0.24 -0.55 8.42 8.28 2yqiA1 LYS 29 HA -0.01 -0.01 0.52 -0.75 4.32 4.06 2yqiA1 LYS 29 HB2 -0.03 0.13 0.06 -0.04 1.87 2.00 2yqiA1 LYS 29 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.75 2yqiA1 LYS 29 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.36 2yqiA1 LYS 29 HG3 -0.02 0.08 -0.02 -0.04 1.46 1.46 2yqiA1 LYS 29 HD2 -0.02 -0.05 -0.04 -0.04 1.69 1.54 2yqiA1 LYS 29 HD3 -0.02 0.02 -0.04 -0.04 1.68 1.59 2yqiA1 LYS 29 HE2 -0.01 0.02 0.05 -0.04 2.99 3.00 2yqiA1 LYS 29 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 2yqiA1 SER 30 H -0.02 0.33 -0.41 -0.55 8.46 7.81 2yqiA1 SER 30 HA -0.01 0.07 0.75 -0.75 4.49 4.54 2yqiA1 SER 30 HB2 -0.03 0.00 0.15 -0.04 3.95 4.04 2yqiA1 SER 30 HB3 -0.02 -0.10 0.11 -0.04 3.93 3.87 2yqiA1 THR 31 H -0.01 0.29 -0.10 -0.55 8.28 7.91 2yqiA1 THR 31 HA -0.00 0.11 0.78 -0.75 4.39 4.52 2yqiA1 THR 31 HB 0.01 -0.06 -0.06 -0.04 4.32 4.17 2yqiA1 THR 31 HG23 0.00 -0.03 -0.06 -0.04 1.22 1.09 2yqiA1 ASN 32 H 0.00 0.57 0.15 -0.55 8.53 8.71 2yqiA1 ASN 32 HA 0.00 0.17 0.77 -0.75 4.76 4.95 2yqiA1 ASN 32 HB2 0.01 0.06 0.11 -0.04 2.88 3.02 2yqiA1 ASN 32 HB3 0.01 -0.02 -0.07 -0.04 2.79 2.67 2yqiA1 ASN 32 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 2yqiA1 ASN 32 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.66 2yqiA1 PRO 33 HA -0.00 0.08 0.40 -0.51 4.44 4.40 2yqiA1 PRO 33 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 2yqiA1 PRO 33 HB3 0.00 0.04 0.07 -0.04 2.02 2.10 2yqiA1 PRO 33 HG2 0.00 -0.00 0.12 -0.04 2.03 2.10 2yqiA1 PRO 33 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2yqiA1 PRO 33 HD2 0.00 0.03 0.18 -0.04 3.68 3.85 2yqiA1 PRO 33 HD3 0.00 0.26 0.20 -0.04 3.65 4.08 2yqiA1 GLY 34 H -0.00 0.25 0.23 -0.55 8.43 8.36 2yqiA1 GLY 34 HA2 -0.00 0.04 0.35 -0.51 4.01 3.88 2yqiA1 GLY 34 HA3 -0.00 -0.01 0.35 -0.51 4.01 3.84 2yqiA1 ILE 35 H -0.00 0.22 -0.18 -0.55 8.25 7.74 2yqiA1 ILE 35 HA 0.00 0.07 0.40 -0.75 4.18 3.90 2yqiA1 ILE 35 HB 0.01 0.07 -0.08 -0.04 1.89 1.84 2yqiA1 ILE 35 HG12 0.01 -0.05 -0.26 -0.04 1.49 1.15 2yqiA1 ILE 35 HG13 0.01 -0.05 0.01 -0.04 1.21 1.14 2yqiA1 ILE 35 HG23 0.00 -0.00 -0.10 -0.04 0.93 0.79 2yqiA1 ILE 35 HD13 0.01 0.01 -0.16 -0.04 0.88 0.70 2yqiA1 SER 36 H 0.01 0.14 0.19 -0.55 8.46 8.25 2yqiA1 SER 36 HA 0.00 0.15 0.49 -0.75 4.49 4.39 2yqiA1 SER 36 HB2 0.01 -0.03 0.18 -0.04 3.95 4.07 2yqiA1 SER 36 HB3 0.01 -0.09 0.08 -0.04 3.93 3.88 2yqiA1 ILE 37 H 0.00 0.24 0.19 -0.55 8.25 8.13 2yqiA1 ILE 37 HA 0.00 0.11 0.33 -0.75 4.18 3.87 2yqiA1 ILE 37 HB 0.01 -0.03 0.09 -0.04 1.89 1.92 2yqiA1 ILE 37 HG12 0.00 0.05 0.05 -0.04 1.49 1.55 2yqiA1 ILE 37 HG13 0.00 0.06 0.09 -0.04 1.21 1.32 2yqiA1 ILE 37 HG23 0.01 0.01 -0.03 -0.04 0.93 0.87 2yqiA1 ILE 37 HD13 0.00 0.01 0.10 -0.04 0.88 0.95 2yqiA1 GLY 38 H 0.01 0.06 -0.37 -0.55 8.43 7.58 2yqiA1 GLY 38 HA2 0.02 0.09 0.37 -0.51 4.01 3.98 2yqiA1 GLY 38 HA3 0.01 0.06 0.24 -0.51 4.01 3.82 2yqiA1 ASP 39 H 0.01 0.31 -0.22 -0.55 8.40 7.95 2yqiA1 ASP 39 HA 0.02 0.07 0.46 -0.75 4.63 4.42 2yqiA1 ASP 39 HB2 0.01 0.10 0.16 -0.04 2.71 2.95 2yqiA1 ASP 39 HB3 0.02 0.03 -0.05 -0.04 2.70 2.65 2yqiA1 VAL 40 H 0.01 0.43 -0.14 -0.55 8.24 8.00 2yqiA1 VAL 40 HA 0.02 0.02 0.33 -0.75 4.13 3.76 2yqiA1 VAL 40 HB 0.01 0.09 0.04 -0.04 2.12 2.22 2yqiA1 VAL 40 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 2yqiA1 VAL 40 HG23 0.00 0.03 -0.13 -0.04 0.95 0.81 2yqiA1 ALA 41 H 0.03 0.46 -0.39 -0.55 8.40 7.94 2yqiA1 ALA 41 HA 0.06 -0.01 0.40 -0.75 4.34 4.04 2yqiA1 ALA 41 HB3 0.04 0.03 0.06 -0.04 1.41 1.51 2yqiA1 LYS 42 H 0.04 0.44 -0.13 -0.55 8.42 8.21 2yqiA1 LYS 42 HA 0.04 0.01 0.38 -0.75 4.32 4.00 2yqiA1 LYS 42 HB2 0.03 0.00 0.14 -0.04 1.87 2.00 2yqiA1 LYS 42 HB3 0.03 0.14 0.18 -0.04 1.79 2.10 2yqiA1 LYS 42 HG2 0.03 0.00 -0.23 -0.04 1.46 1.22 2yqiA1 LYS 42 HG3 0.02 -0.03 0.05 -0.04 1.46 1.46 2yqiA1 LYS 42 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 2yqiA1 LYS 42 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 2yqiA1 LYS 42 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.94 2yqiA1 LYS 42 HE3 0.02 -0.00 -0.03 -0.04 2.99 2.93 2yqiA1 LYS 43 H 0.05 0.41 -0.32 -0.55 8.42 8.01 2yqiA1 LYS 43 HA 0.05 0.04 0.46 -0.75 4.32 4.11 2yqiA1 LYS 43 HB2 0.05 0.10 0.18 -0.04 1.87 2.16 2yqiA1 LYS 43 HB3 0.07 -0.03 -0.01 -0.04 1.79 1.78 2yqiA1 LYS 43 HG2 0.04 -0.02 0.01 -0.04 1.46 1.45 2yqiA1 LYS 43 HG3 0.04 0.06 -0.02 -0.04 1.46 1.50 2yqiA1 LYS 43 HD2 0.04 -0.02 -0.04 -0.04 1.69 1.63 2yqiA1 LYS 43 HD3 0.05 -0.01 -0.01 -0.04 1.68 1.67 2yqiA1 LYS 43 HE2 0.03 -0.01 -0.03 -0.04 2.99 2.95 2yqiA1 LYS 43 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.92 2yqiA1 LEU 44 H 0.09 0.68 0.07 -0.55 8.37 8.67 2yqiA1 LEU 44 HA 0.22 -0.01 0.36 -0.75 4.35 4.16 2yqiA1 LEU 44 HB2 0.15 0.04 0.21 -0.04 1.64 2.01 2yqiA1 LEU 44 HB3 0.23 -0.05 0.04 -0.04 1.64 1.81 2yqiA1 LEU 44 HG 0.05 0.16 0.14 -0.04 1.64 1.95 2yqiA1 LEU 44 HD13 -0.04 -0.03 -0.10 -0.04 0.93 0.72 2yqiA1 LEU 44 HD23 -0.01 0.03 0.06 -0.04 0.89 0.93 2yqiA1 GLY 45 H 0.18 0.55 -0.07 -0.55 8.43 8.55 2yqiA1 GLY 45 HA2 0.02 -0.05 0.33 -0.51 4.01 3.80 2yqiA1 GLY 45 HA3 0.07 0.09 0.28 -0.51 4.01 3.94 2yqiA1 GLU 46 H 0.07 0.37 -0.47 -0.55 8.60 8.02 2yqiA1 GLU 46 HA 0.00 -0.00 0.52 -0.75 4.29 4.05 2yqiA1 GLU 46 HB2 0.04 0.22 0.27 -0.04 2.09 2.58 2yqiA1 GLU 46 HB3 0.02 -0.07 0.01 -0.04 1.99 1.91 2yqiA1 GLU 46 HG2 0.01 -0.02 0.04 -0.04 2.34 2.34 2yqiA1 GLU 46 HG3 0.02 -0.00 0.05 -0.04 2.34 2.37 2yqiA1 MET 47 H 0.09 0.71 0.16 -0.55 8.47 8.88 2yqiA1 MET 47 HA 0.01 -0.04 0.36 -0.75 4.52 4.10 2yqiA1 MET 47 HB2 0.30 0.06 0.11 -0.04 2.15 2.58 2yqiA1 MET 47 HB3 0.19 -0.06 0.03 -0.04 2.03 2.14 2yqiA1 MET 47 HG2 0.09 -0.05 0.04 -0.04 2.63 2.67 2yqiA1 MET 47 HG3 0.13 0.14 -0.24 -0.04 2.56 2.55 2yqiA1 MET 47 HE3 0.02 0.00 -0.04 -0.04 2.10 2.04 2yqiA1 TRP 48 H 0.17 0.66 -0.37 -0.55 7.97 7.87 2yqiA1 TRP 48 HA -0.67 -0.03 0.36 -0.75 4.62 3.53 2yqiA1 TRP 48 HB2 -0.08 -0.03 0.02 -0.04 3.23 3.11 2yqiA1 TRP 48 HB3 -0.39 0.20 0.12 -0.04 3.23 3.11 2yqiA1 TRP 48 HD1 -0.54 0.05 -0.06 -0.04 7.22 6.63 2yqiA1 TRP 48 HE1 -0.18 -0.02 -0.08 -0.04 10.20 9.87 2yqiA1 TRP 48 HE3 -0.82 0.03 0.01 -0.04 7.59 6.77 2yqiA1 TRP 48 HZ2 0.01 -0.03 -0.14 -0.04 7.44 7.23 2yqiA1 TRP 48 HZ3 -0.36 0.04 -0.07 -0.04 7.13 6.70 2yqiA1 TRP 48 HH2 0.04 -0.06 -0.27 -0.04 7.19 6.86 2yqiA1 ASN 49 H -0.06 0.40 0.01 -0.55 8.53 8.33 2yqiA1 ASN 49 HA -0.42 -0.04 0.36 -0.75 4.76 3.91 2yqiA1 ASN 49 HB2 -0.09 0.02 0.19 -0.04 2.88 2.96 2yqiA1 ASN 49 HB3 -0.10 0.06 0.11 -0.04 2.79 2.81 2yqiA1 ASN 49 HD21 -0.08 0.02 -0.05 -0.04 7.03 6.87 2yqiA1 ASN 49 HD22 -0.08 -0.06 -0.01 -0.04 7.74 7.55 2yqiA1 ASN 50 H -0.15 0.51 -0.32 -0.55 8.53 8.02 2yqiA1 ASN 50 HA -0.12 -0.06 0.37 -0.75 4.76 4.19 2yqiA1 ASN 50 HB2 -0.10 0.18 0.16 -0.04 2.88 3.08 2yqiA1 ASN 50 HB3 -0.08 -0.10 -0.03 -0.04 2.79 2.54 2yqiA1 ASN 50 HD21 -0.03 0.30 -0.49 -0.04 7.03 6.77 2yqiA1 ASN 50 HD22 -0.02 -0.10 -0.12 -0.04 7.74 7.46 2yqiA1 LEU 51 H -0.33 0.43 -0.15 -0.55 8.37 7.78 2yqiA1 LEU 51 HA -0.18 -0.10 0.35 -0.75 4.35 3.66 2yqiA1 LEU 51 HB2 -0.72 0.30 0.09 -0.04 1.64 1.27 2yqiA1 LEU 51 HB3 -0.35 -0.20 0.06 -0.04 1.64 1.11 2yqiA1 LEU 51 HG -0.44 0.23 0.11 -0.04 1.64 1.51 2yqiA1 LEU 51 HD13 -0.93 -0.04 -0.03 -0.04 0.93 -0.11 2yqiA1 LEU 51 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.81 2yqiA1 ASN 52 H -0.14 0.00 0.24 -0.55 8.53 8.09 2yqiA1 ASN 52 HA -0.16 0.38 0.94 -0.75 4.76 5.17 2yqiA1 ASN 52 HB2 -0.08 0.19 0.12 -0.04 2.88 3.07 2yqiA1 ASN 52 HB3 -0.06 -0.09 0.18 -0.04 2.79 2.77 2yqiA1 ASN 52 HD21 -0.04 0.05 0.04 -0.04 7.03 7.04 2yqiA1 ASN 52 HD22 -0.04 0.08 0.05 -0.04 7.74 7.79 2yqiA1 ASP 53 H -0.11 0.28 0.20 -0.55 8.40 8.22 2yqiA1 ASP 53 HA -0.12 0.11 0.36 -0.75 4.63 4.23 2yqiA1 ASP 53 HB2 -0.05 0.01 0.07 -0.04 2.71 2.70 2yqiA1 ASP 53 HB3 -0.05 0.03 0.12 -0.04 2.70 2.76 2yqiA1 SER 54 H -0.06 0.01 -0.55 -0.55 8.46 7.32 2yqiA1 SER 54 HA -0.01 0.17 0.67 -0.75 4.49 4.56 2yqiA1 SER 54 HB2 -0.02 -0.01 0.03 -0.04 3.95 3.91 2yqiA1 SER 54 HB3 -0.01 0.06 0.06 -0.04 3.93 4.00 2yqiA1 GLU 55 H -0.05 0.23 -0.09 -0.55 8.60 8.14 2yqiA1 GLU 55 HA 0.04 0.15 0.60 -0.75 4.29 4.32 2yqiA1 GLU 55 HB2 -0.08 -0.01 0.26 -0.04 2.09 2.22 2yqiA1 GLU 55 HB3 0.09 0.07 0.07 -0.04 1.99 2.19 2yqiA1 GLU 55 HG2 -0.01 -0.09 0.07 -0.04 2.34 2.26 2yqiA1 GLU 55 HG3 -0.01 0.02 0.12 -0.04 2.34 2.43 2yqiA1 LYS 56 H -0.06 0.47 -0.05 -0.55 8.42 8.22 2yqiA1 LYS 56 HA 0.40 0.13 0.49 -0.75 4.32 4.58 2yqiA1 LYS 56 HB2 -0.09 0.05 -0.05 -0.04 1.87 1.75 2yqiA1 LYS 56 HB3 0.14 -0.08 -0.02 -0.04 1.79 1.79 2yqiA1 LYS 56 HG2 -1.16 0.02 -0.10 -0.04 1.46 0.18 2yqiA1 LYS 56 HG3 -0.47 0.07 -0.12 -0.04 1.46 0.89 2yqiA1 LYS 56 HD2 -0.52 -0.04 -0.21 -0.04 1.69 0.88 2yqiA1 LYS 56 HD3 -0.89 -0.09 -0.13 -0.04 1.68 0.53 2yqiA1 LYS 56 HE2 -3.17 -0.06 -0.14 -0.04 2.99 -0.42 2yqiA1 LYS 56 HE3 -1.01 0.14 -0.23 -0.04 2.99 1.85 2yqiA1 GLN 57 H 0.03 0.15 -0.55 -0.55 8.47 7.56 2yqiA1 GLN 57 HA 0.06 0.01 0.37 -0.75 4.36 4.04 2yqiA1 GLN 57 HB2 0.01 0.26 0.11 -0.04 2.15 2.50 2yqiA1 GLN 57 HB3 0.02 -0.04 0.00 -0.04 2.02 1.96 2yqiA1 GLN 57 HG2 0.01 0.23 0.21 -0.04 2.40 2.81 2yqiA1 GLN 57 HG3 0.00 -0.04 0.13 -0.04 2.39 2.44 2yqiA1 GLN 57 HE21 0.03 -0.02 0.07 -0.04 6.97 7.01 2yqiA1 GLN 57 HE22 0.03 -0.01 0.03 -0.04 7.69 7.69 2yqiA1 PRO 58 HA -0.01 0.04 0.41 -0.51 4.44 4.37 2yqiA1 PRO 58 HB2 -0.20 0.03 0.02 -0.04 2.28 2.09 2yqiA1 PRO 58 HB3 -0.07 0.01 0.09 -0.04 2.02 2.02 2yqiA1 PRO 58 HG2 -0.25 0.20 -0.01 -0.04 2.03 1.92 2yqiA1 PRO 58 HG3 -0.08 0.03 0.07 -0.04 2.03 2.00 2yqiA1 PRO 58 HD2 0.03 -0.00 -0.69 -0.04 3.68 2.98 2yqiA1 PRO 58 HD3 -0.01 0.18 0.08 -0.04 3.65 3.86 2yqiA1 TYR 59 H 0.17 0.33 -0.81 -0.55 8.29 7.42 2yqiA1 TYR 59 HA 0.15 0.13 0.74 -0.75 4.56 4.83 2yqiA1 TYR 59 HB2 0.29 0.03 0.19 -0.04 3.06 3.53 2yqiA1 TYR 59 HB3 0.33 0.04 0.09 -0.04 2.98 3.41 2yqiA1 TYR 59 HD2 0.20 0.01 -0.03 -0.04 7.15 7.29 2yqiA1 TYR 59 HE2 0.27 -0.01 -0.06 -0.04 6.85 7.02 2yqiA1 ILE 60 H 0.22 0.63 0.09 -0.55 8.25 8.64 2yqiA1 ILE 60 HA 0.19 -0.04 0.70 -0.75 4.18 4.27 2yqiA1 ILE 60 HB 0.13 0.12 0.16 -0.04 1.89 2.25 2yqiA1 ILE 60 HG12 0.27 -0.11 0.00 -0.04 1.49 1.61 2yqiA1 ILE 60 HG13 0.30 0.18 -0.02 -0.04 1.21 1.63 2yqiA1 ILE 60 HG23 0.10 -0.02 -0.00 -0.04 0.93 0.97 2yqiA1 ILE 60 HD13 0.13 0.00 -0.08 -0.04 0.88 0.90 2yqiA1 THR 61 H 0.09 0.52 0.07 -0.55 8.28 8.41 2yqiA1 THR 61 HA 0.06 0.05 0.42 -0.75 4.39 4.16 2yqiA1 THR 61 HB 0.04 0.05 0.04 -0.04 4.32 4.41 2yqiA1 THR 61 HG23 0.03 -0.00 -0.02 -0.04 1.22 1.18 2yqiA1 LYS 62 H 0.09 0.20 -0.52 -0.55 8.42 7.64 2yqiA1 LYS 62 HA 0.05 0.07 0.38 -0.75 4.32 4.06 2yqiA1 LYS 62 HB2 0.09 0.18 0.09 -0.04 1.87 2.19 2yqiA1 LYS 62 HB3 0.12 0.05 -0.06 -0.04 1.79 1.86 2yqiA1 LYS 62 HG2 0.05 -0.03 0.06 -0.04 1.46 1.50 2yqiA1 LYS 62 HG3 0.07 0.04 0.01 -0.04 1.46 1.55 2yqiA1 LYS 62 HD2 0.09 0.00 -0.09 -0.04 1.69 1.65 2yqiA1 LYS 62 HD3 0.07 -0.05 -0.17 -0.04 1.68 1.48 2yqiA1 LYS 62 HE2 0.05 -0.00 -0.03 -0.04 2.99 2.97 2yqiA1 LYS 62 HE3 0.04 -0.02 0.00 -0.04 2.99 2.98 2yqiA1 ALA 63 H 0.10 0.24 -0.42 -0.55 8.40 7.77 2yqiA1 ALA 63 HA 0.05 0.08 0.44 -0.75 4.34 4.15 2yqiA1 ALA 63 HB3 0.06 0.07 0.11 -0.04 1.41 1.61 2yqiA1 ALA 64 H 0.06 0.33 -0.33 -0.55 8.40 7.91 2yqiA1 ALA 64 HA 0.04 0.03 0.43 -0.75 4.34 4.09 2yqiA1 ALA 64 HB3 0.04 0.07 0.13 -0.04 1.41 1.61 2yqiA1 LYS 65 H 0.04 0.37 -0.29 -0.55 8.42 7.98 2yqiA1 LYS 65 HA 0.03 0.05 0.51 -0.75 4.32 4.16 2yqiA1 LYS 65 HB2 0.04 0.19 0.13 -0.04 1.87 2.19 2yqiA1 LYS 65 HB3 0.03 -0.02 0.04 -0.04 1.79 1.80 2yqiA1 LYS 65 HG2 0.03 -0.03 0.02 -0.04 1.46 1.43 2yqiA1 LYS 65 HG3 0.03 0.09 0.05 -0.04 1.46 1.60 2yqiA1 LYS 65 HD2 0.03 0.02 0.02 -0.04 1.69 1.71 2yqiA1 LYS 65 HD3 0.02 -0.02 0.02 -0.04 1.68 1.66 2yqiA1 LYS 65 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 2yqiA1 LYS 65 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.96 2yqiA1 LEU 66 H 0.03 0.29 -0.32 -0.55 8.37 7.83 2yqiA1 LEU 66 HA 0.03 0.07 0.51 -0.75 4.35 4.21 2yqiA1 LEU 66 HB2 0.01 0.16 0.20 -0.04 1.64 1.98 2yqiA1 LEU 66 HB3 -0.01 -0.03 0.10 -0.04 1.64 1.66 2yqiA1 LEU 66 HG 0.02 -0.02 0.03 -0.04 1.64 1.64 2yqiA1 LEU 66 HD13 0.01 -0.00 0.04 -0.04 0.93 0.94 2yqiA1 LEU 66 HD23 0.03 0.07 -0.03 -0.04 0.89 0.92 2yqiA1 LYS 67 H 0.04 0.32 -0.39 -0.55 8.42 7.83 2yqiA1 LYS 67 HA 0.08 0.10 0.64 -0.75 4.32 4.39 2yqiA1 LYS 67 HB2 0.03 0.04 0.11 -0.04 1.87 2.01 2yqiA1 LYS 67 HB3 0.04 0.18 0.20 -0.04 1.79 2.17 2yqiA1 LYS 67 HG2 0.06 -0.01 -0.27 -0.04 1.46 1.20 2yqiA1 LYS 67 HG3 0.08 -0.04 0.07 -0.04 1.46 1.53 2yqiA1 LYS 67 HD2 0.04 0.02 0.03 -0.04 1.69 1.74 2yqiA1 LYS 67 HD3 0.04 -0.02 -0.01 -0.04 1.68 1.65 2yqiA1 LYS 67 HE2 0.04 -0.01 0.01 -0.04 2.99 2.99 2yqiA1 LYS 67 HE3 0.03 0.03 0.02 -0.04 2.99 3.03 2yqiA1 GLU 68 H 0.05 0.35 -0.12 -0.55 8.60 8.32 2yqiA1 GLU 68 HA 0.04 0.05 0.48 -0.75 4.29 4.10 2yqiA1 GLU 68 HB2 0.03 -0.03 0.12 -0.04 2.09 2.17 2yqiA1 GLU 68 HB3 0.03 0.08 0.18 -0.04 1.99 2.24 2yqiA1 GLU 68 HG2 0.03 0.23 0.05 -0.04 2.34 2.61 2yqiA1 GLU 68 HG3 0.03 -0.05 -0.18 -0.04 2.34 2.09 2yqiA1 LYS 69 H 0.06 0.21 -0.46 -0.55 8.42 7.68 2yqiA1 LYS 69 HA 0.03 0.11 0.64 -0.75 4.32 4.35 2yqiA1 LYS 69 HB2 0.05 0.09 0.12 -0.04 1.87 2.09 2yqiA1 LYS 69 HB3 0.05 0.00 0.01 -0.04 1.79 1.81 2yqiA1 LYS 69 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 2yqiA1 LYS 69 HG3 0.03 0.05 0.00 -0.04 1.46 1.50 2yqiA1 LYS 69 HD2 0.03 0.01 0.00 -0.04 1.69 1.70 2yqiA1 LYS 69 HD3 0.03 -0.01 0.01 -0.04 1.68 1.67 2yqiA1 LYS 69 HE2 0.02 -0.02 -0.00 -0.04 2.99 2.95 2yqiA1 LYS 69 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.95 2yqiA1 TYR 70 H 0.15 0.17 -0.31 -0.55 8.29 7.75 2yqiA1 TYR 70 HA -0.01 0.12 0.57 -0.75 4.56 4.48 2yqiA1 TYR 70 HB2 -0.02 0.16 0.20 -0.04 3.06 3.35 2yqiA1 TYR 70 HB3 -0.01 -0.02 0.27 -0.04 2.98 3.17 2yqiA1 TYR 70 HD2 -0.03 -0.02 -0.02 -0.04 7.15 7.03 2yqiA1 TYR 70 HE2 -0.06 -0.02 -0.42 -0.04 6.85 6.31 2yqiA1 GLU 71 H 0.11 0.59 0.09 -0.55 8.60 8.84 2yqiA1 GLU 71 HA -0.12 0.02 0.35 -0.75 4.29 3.80 2yqiA1 GLU 71 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 2yqiA1 GLU 71 HB3 -0.01 -0.02 0.00 -0.04 1.99 1.92 2yqiA1 GLU 71 HG2 0.05 -0.04 0.08 -0.04 2.34 2.38 2yqiA1 GLU 71 HG3 0.09 0.22 0.16 -0.04 2.34 2.77 2yqiA1 LYS 72 H -0.02 0.23 -0.51 -0.55 8.42 7.57 2yqiA1 LYS 72 HA -0.03 0.01 0.38 -0.75 4.32 3.92 2yqiA1 LYS 72 HB2 -0.00 0.11 0.11 -0.04 1.87 2.05 2yqiA1 LYS 72 HB3 -0.01 0.12 0.04 -0.04 1.79 1.89 2yqiA1 LYS 72 HG2 -0.01 -0.05 0.07 -0.04 1.46 1.44 2yqiA1 LYS 72 HG3 -0.00 -0.00 0.03 -0.04 1.46 1.45 2yqiA1 LYS 72 HD2 -0.01 0.02 -0.46 -0.04 1.69 1.20 2yqiA1 LYS 72 HD3 -0.00 -0.03 -0.04 -0.04 1.68 1.56 2yqiA1 LYS 72 HE2 0.00 0.08 -0.01 -0.04 2.99 3.02 2yqiA1 LYS 72 HE3 -0.00 -0.01 -0.05 -0.04 2.99 2.88 2yqiA1 ASP 73 H -0.08 0.33 -0.22 -0.55 8.40 7.89 2yqiA1 ASP 73 HA -0.04 0.00 0.48 -0.75 4.63 4.32 2yqiA1 ASP 73 HB2 -0.04 0.09 0.21 -0.04 2.71 2.93 2yqiA1 ASP 73 HB3 -0.16 0.06 0.10 -0.04 2.70 2.66 2yqiA1 VAL 74 H -0.31 0.62 -0.17 -0.55 8.24 7.83 2yqiA1 VAL 74 HA -0.25 0.02 0.43 -0.75 4.13 3.57 2yqiA1 VAL 74 HB -0.26 0.08 0.13 -0.04 2.12 2.03 2yqiA1 VAL 74 HG13 -0.13 -0.03 -0.07 -0.04 0.97 0.71 2yqiA1 VAL 74 HG23 -1.10 0.05 -0.11 -0.04 0.95 -0.26 2yqiA1 ALA 75 H -0.08 0.60 -0.12 -0.55 8.40 8.25 2yqiA1 ALA 75 HA 0.01 -0.02 0.41 -0.75 4.34 3.99 2yqiA1 ALA 75 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 2yqiA1 ASP 76 H -0.01 0.38 0.01 -0.55 8.40 8.24 2yqiA1 ASP 76 HA -0.01 -0.02 0.34 -0.75 4.63 4.19 2yqiA1 ASP 76 HB2 0.00 0.08 0.15 -0.04 2.71 2.91 2yqiA1 ASP 76 HB3 0.00 -0.03 -0.03 -0.04 2.70 2.61 2yqiA1 TYR 77 H 0.10 0.34 -0.41 -0.55 8.29 7.77 2yqiA1 TYR 77 HA -0.03 -0.08 0.31 -0.75 4.56 4.00 2yqiA1 TYR 77 HB2 -0.05 -0.03 0.10 -0.04 3.06 3.05 2yqiA1 TYR 77 HB3 -0.07 0.25 0.17 -0.04 2.98 3.29 2yqiA1 TYR 77 HD2 -0.03 0.06 -0.05 -0.04 7.15 7.10 2yqiA1 TYR 77 HE2 -0.01 -0.09 -0.04 -0.04 6.85 6.68 2yqiA1 LYS 78 H 0.18 0.38 -0.11 -0.55 8.42 8.31 2yqiA1 LYS 78 HA -0.35 -0.03 0.59 -0.75 4.32 3.77 2yqiA1 LYS 78 HB2 0.23 0.03 0.12 -0.04 1.87 2.21 2yqiA1 LYS 78 HB3 0.04 -0.01 0.01 -0.04 1.79 1.78 2yqiA1 LYS 78 HG2 -0.04 -0.03 0.06 -0.04 1.46 1.40 2yqiA1 LYS 78 HG3 0.08 -0.03 -0.01 -0.04 1.46 1.46 2yqiA1 LYS 78 HD2 0.00 -0.03 -0.26 -0.04 1.69 1.36 2yqiA1 LYS 78 HD3 -0.04 -0.05 -0.21 -0.04 1.68 1.33 2yqiA1 LYS 78 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.90 2yqiA1 LYS 78 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.87 2yqiA1 SER 79 H -0.12 0.08 0.11 -0.55 8.46 7.99 2yqiA1 SER 79 HA -0.05 0.20 0.77 -0.75 4.49 4.65 2yqiA1 SER 79 HB2 -0.08 0.07 0.06 -0.04 3.95 3.97 2yqiA1 SER 79 HB3 -0.07 -0.04 0.21 -0.04 3.93 3.99 2yqiA1 LYS 80 H -0.02 0.37 -0.02 -0.55 8.42 8.19 2yqiA1 LYS 80 HA -0.01 0.09 0.54 -0.75 4.32 4.19 2yqiA1 LYS 80 HB2 -0.01 0.02 0.11 -0.04 1.87 1.95 2yqiA1 LYS 80 HB3 -0.00 -0.02 -0.04 -0.04 1.79 1.69 2yqiA1 LYS 80 HG2 0.00 -0.03 -0.02 -0.04 1.46 1.37 2yqiA1 LYS 80 HG3 0.00 -0.02 -0.06 -0.04 1.46 1.34 2yqiA1 LYS 80 HD2 0.02 -0.04 -0.08 -0.04 1.69 1.55 2yqiA1 LYS 80 HD3 -0.01 0.05 -0.26 -0.04 1.68 1.42 2yqiA1 LYS 80 HE2 0.01 0.28 0.06 -0.04 2.99 3.30 2yqiA1 LYS 80 HE3 -0.00 -0.06 -0.01 -0.04 2.99 2.89 2yqiA1 GLY 81 H -0.01 0.18 -0.02 -0.55 8.43 8.03 2yqiA1 GLY 81 HA2 -0.01 0.19 0.33 -0.51 4.01 4.01 2yqiA1 GLY 81 HA3 -0.01 0.05 0.13 -0.51 4.01 3.67