============================================================================= 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 -4.762 8.499 6.936 -99.200 -91.000 PHE 18 1.000 -1.236 1.751 6.209 -99.200 -91.000 PHE 20 1.000 -5.647 8.995 -0.663 -99.200 -91.000 PHE 24 1.000 -4.172 9.221 -4.131 -99.200 -91.000 TRP 48 1.040 -9.198 10.194 4.949 -99.200 -91.000 TRP6 48 1.020 -9.736 8.303 3.645 -99.200 -91.000 TYR 59 0.840 -8.991 5.107 -1.993 -99.200 -91.000 TYR 70 0.840 -6.301 -9.416 12.645 -99.200 -91.000 TYR 77 0.840 -0.620 -17.164 16.248 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqiA10 GLY 1 HA2 0.01 -0.08 0.11 -0.51 4.01 3.54 2yqiA10 GLY 1 HA3 0.01 -0.06 0.01 -0.51 4.01 3.46 2yqiA10 SER 2 H 0.00 0.05 0.04 -0.55 8.46 8.01 2yqiA10 SER 2 HA 0.01 0.09 0.42 -0.75 4.49 4.25 2yqiA10 SER 2 HB2 -0.00 -0.06 0.13 -0.04 3.95 3.97 2yqiA10 SER 2 HB3 -0.00 0.03 0.01 -0.04 3.93 3.92 2yqiA10 SER 3 H 0.00 0.02 -0.15 -0.55 8.46 7.79 2yqiA10 SER 3 HA 0.00 0.18 0.86 -0.75 4.49 4.78 2yqiA10 SER 3 HB2 0.00 -0.05 0.14 -0.04 3.95 4.00 2yqiA10 SER 3 HB3 0.00 0.01 0.07 -0.04 3.93 3.97 2yqiA10 GLY 4 H 0.01 0.29 -0.03 -0.55 8.43 8.16 2yqiA10 GLY 4 HA2 0.01 -0.03 0.28 -0.51 4.01 3.75 2yqiA10 GLY 4 HA3 0.01 0.16 0.85 -0.51 4.01 4.52 2yqiA10 SER 5 H 0.01 0.18 0.13 -0.55 8.46 8.23 2yqiA10 SER 5 HA 0.01 0.20 0.56 -0.75 4.49 4.50 2yqiA10 SER 5 HB2 0.01 -0.10 -0.11 -0.04 3.95 3.70 2yqiA10 SER 5 HB3 0.01 0.03 -0.07 -0.04 3.93 3.86 2yqiA10 SER 6 H 0.01 0.31 0.16 -0.55 8.46 8.39 2yqiA10 SER 6 HA 0.01 0.14 0.74 -0.75 4.49 4.62 2yqiA10 SER 6 HB2 0.01 -0.06 0.07 -0.04 3.95 3.92 2yqiA10 SER 6 HB3 0.01 0.02 -0.21 -0.04 3.93 3.70 2yqiA10 GLY 7 H 0.01 0.08 0.00 -0.55 8.43 7.97 2yqiA10 GLY 7 HA2 0.01 -0.10 0.37 -0.51 4.01 3.79 2yqiA10 GLY 7 HA3 0.00 0.30 0.85 -0.51 4.01 4.66 2yqiA10 ASN 8 H 0.02 0.08 0.13 -0.55 8.53 8.22 2yqiA10 ASN 8 HA 0.03 0.03 0.33 -0.75 4.76 4.39 2yqiA10 ASN 8 HB2 0.04 -0.04 0.16 -0.04 2.88 2.99 2yqiA10 ASN 8 HB3 0.07 -0.00 0.06 -0.04 2.79 2.87 2yqiA10 ASN 8 HD21 0.03 -0.04 0.06 -0.04 7.03 7.04 2yqiA10 ASN 8 HD22 0.03 0.01 0.02 -0.04 7.74 7.75 2yqiA10 ALA 9 H 0.02 -0.09 -0.32 -0.55 8.40 7.47 2yqiA10 ALA 9 HA -0.05 0.06 0.46 -0.75 4.34 4.05 2yqiA10 ALA 9 HB3 -0.12 -0.02 0.04 -0.04 1.41 1.26 2yqiA10 PRO 10 HA 0.01 0.13 0.36 -0.51 4.44 4.43 2yqiA10 PRO 10 HB2 0.08 -0.04 -0.02 -0.04 2.28 2.26 2yqiA10 PRO 10 HB3 -0.02 0.03 0.07 -0.04 2.02 2.06 2yqiA10 PRO 10 HG2 -0.18 -0.02 -0.08 -0.04 2.03 1.72 2yqiA10 PRO 10 HG3 -0.18 0.03 -0.14 -0.04 2.03 1.71 2yqiA10 PRO 10 HD2 -0.37 0.03 0.17 -0.04 3.68 3.46 2yqiA10 PRO 10 HD3 -0.09 0.19 0.18 -0.04 3.65 3.89 2yqiA10 LYS 11 H 0.09 0.18 0.06 -0.55 8.42 8.20 2yqiA10 LYS 11 HA 0.02 0.07 0.72 -0.75 4.32 4.38 2yqiA10 LYS 11 HB2 -0.04 0.02 0.00 -0.04 1.87 1.81 2yqiA10 LYS 11 HB3 -0.04 -0.02 0.03 -0.04 1.79 1.72 2yqiA10 LYS 11 HG2 -0.02 -0.00 -0.12 -0.04 1.46 1.28 2yqiA10 LYS 11 HG3 -0.01 0.27 -0.86 -0.04 1.46 0.83 2yqiA10 LYS 11 HD2 0.01 -0.17 -0.08 -0.04 1.69 1.41 2yqiA10 LYS 11 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 2yqiA10 LYS 11 HE2 -0.00 0.24 -0.12 -0.04 2.99 3.07 2yqiA10 LYS 11 HE3 0.00 -0.05 -0.14 -0.04 2.99 2.76 2yqiA10 ARG 12 H -0.08 0.09 0.06 -0.55 8.46 7.98 2yqiA10 ARG 12 HA -1.10 0.00 0.34 -0.75 4.34 2.83 2yqiA10 ARG 12 HB2 -0.21 -0.04 0.06 -0.04 1.90 1.66 2yqiA10 ARG 12 HB3 -0.34 0.09 0.01 -0.04 1.80 1.52 2yqiA10 ARG 12 HG2 -0.42 0.01 0.05 -0.04 1.67 1.27 2yqiA10 ARG 12 HG3 -0.13 -0.03 0.08 -0.04 1.67 1.55 2yqiA10 ARG 12 HD2 -0.09 -0.01 0.01 -0.04 3.22 3.09 2yqiA10 ARG 12 HD3 -0.14 0.01 0.00 -0.04 3.22 3.05 2yqiA10 PRO 13 HA -0.15 0.13 0.51 -0.51 4.44 4.42 2yqiA10 PRO 13 HB2 -0.09 0.11 0.02 -0.04 2.28 2.27 2yqiA10 PRO 13 HB3 -0.07 0.01 -0.00 -0.04 2.02 1.92 2yqiA10 PRO 13 HG2 -0.19 0.02 0.09 -0.04 2.03 1.90 2yqiA10 PRO 13 HG3 -0.12 -0.05 0.02 -0.04 2.03 1.85 2yqiA10 PRO 13 HD2 -0.73 0.03 0.22 -0.04 3.68 3.15 2yqiA10 PRO 13 HD3 -0.78 0.09 0.16 -0.04 3.65 3.08 2yqiA10 PRO 14 HA -0.41 0.09 0.41 -0.51 4.44 4.01 2yqiA10 PRO 14 HB2 -0.09 -0.07 0.08 -0.04 2.28 2.16 2yqiA10 PRO 14 HB3 -0.75 0.08 0.10 -0.04 2.02 1.41 2yqiA10 PRO 14 HG2 -0.04 -0.02 -0.01 -0.04 2.03 1.92 2yqiA10 PRO 14 HG3 -0.07 0.08 0.05 -0.04 2.03 2.05 2yqiA10 PRO 14 HD2 -0.09 0.05 0.22 -0.04 3.68 3.83 2yqiA10 PRO 14 HD3 -0.17 0.24 0.21 -0.04 3.65 3.89 2yqiA10 SER 15 H -0.04 0.06 0.22 -0.55 8.46 8.15 2yqiA10 SER 15 HA -0.01 0.32 0.95 -0.75 4.49 5.00 2yqiA10 SER 15 HB2 0.04 -0.08 0.12 -0.04 3.95 3.99 2yqiA10 SER 15 HB3 -0.01 -0.06 0.17 -0.04 3.93 3.99 2yqiA10 GLY 16 H 0.04 0.22 0.19 -0.55 8.43 8.34 2yqiA10 GLY 16 HA2 0.14 0.40 0.42 -0.51 4.01 4.46 2yqiA10 GLY 16 HA3 0.17 0.05 0.24 -0.51 4.01 3.96 2yqiA10 PHE 17 H -0.29 0.05 -0.26 -0.55 8.34 7.29 2yqiA10 PHE 17 HA -2.19 0.15 0.45 -0.75 4.62 2.28 2yqiA10 PHE 17 HB2 -2.01 0.06 0.03 -0.04 3.15 1.19 2yqiA10 PHE 17 HB3 -0.65 -0.05 0.04 -0.04 3.06 2.36 2yqiA10 PHE 17 HD2 -0.64 -0.02 -0.08 -0.04 7.28 6.50 2yqiA10 PHE 17 HE2 -0.09 0.04 -0.20 -0.04 7.38 7.09 2yqiA10 PHE 17 HZ -0.10 0.03 -0.07 -0.04 7.32 7.15 2yqiA10 PHE 18 H -0.07 0.03 -0.28 -0.55 8.34 7.47 2yqiA10 PHE 18 HA -0.55 0.11 0.49 -0.75 4.62 3.92 2yqiA10 PHE 18 HB2 -0.11 -0.01 0.15 -0.04 3.15 3.14 2yqiA10 PHE 18 HB3 -0.12 -0.03 0.25 -0.04 3.06 3.11 2yqiA10 PHE 18 HD2 -0.08 0.01 -0.19 -0.04 7.28 6.98 2yqiA10 PHE 18 HE2 -0.05 0.04 -0.03 -0.04 7.38 7.30 2yqiA10 PHE 18 HZ -0.05 0.07 -0.02 -0.04 7.32 7.28 2yqiA10 LEU 19 H 0.10 0.66 0.04 -0.55 8.37 8.62 2yqiA10 LEU 19 HA 0.17 0.05 0.34 -0.75 4.35 4.16 2yqiA10 LEU 19 HB2 0.16 0.08 0.16 -0.04 1.64 2.00 2yqiA10 LEU 19 HB3 0.22 0.02 -0.01 -0.04 1.64 1.83 2yqiA10 LEU 19 HG 0.11 -0.01 -0.08 -0.04 1.64 1.62 2yqiA10 LEU 19 HD13 0.14 0.02 -0.11 -0.04 0.93 0.93 2yqiA10 LEU 19 HD23 0.11 0.00 -0.03 -0.04 0.89 0.93 2yqiA10 PHE 20 H -0.07 0.37 -0.20 -0.55 8.34 7.89 2yqiA10 PHE 20 HA -0.24 0.05 0.38 -0.75 4.62 4.06 2yqiA10 PHE 20 HB2 -1.74 0.00 0.09 -0.04 3.15 1.45 2yqiA10 PHE 20 HB3 -0.46 0.11 0.11 -0.04 3.06 2.77 2yqiA10 PHE 20 HD2 -0.67 0.05 -0.15 -0.04 7.28 6.48 2yqiA10 PHE 20 HE2 -0.97 0.01 -0.07 -0.04 7.38 6.31 2yqiA10 PHE 20 HZ -0.58 -0.01 -0.10 -0.04 7.32 6.59 2yqiA10 CYS 21 H -0.33 0.28 -0.46 -0.55 8.50 7.44 2yqiA10 CYS 21 HA -0.34 -0.00 0.43 -0.75 4.58 3.91 2yqiA10 CYS 21 HB2 -0.79 0.11 0.35 -0.04 2.97 2.59 2yqiA10 CYS 21 HB3 -0.57 -0.06 0.01 -0.04 2.97 2.31 2yqiA10 SER 22 H -0.42 0.75 0.04 -0.55 8.46 8.29 2yqiA10 SER 22 HA -0.24 0.01 0.45 -0.75 4.49 3.95 2yqiA10 SER 22 HB2 -0.37 -0.01 0.11 -0.04 3.95 3.64 2yqiA10 SER 22 HB3 -0.05 0.07 0.02 -0.04 3.93 3.93 2yqiA10 GLU 23 H -0.15 0.31 -0.47 -0.55 8.60 7.74 2yqiA10 GLU 23 HA -0.02 0.08 0.59 -0.75 4.29 4.19 2yqiA10 GLU 23 HB2 0.09 0.01 0.06 -0.04 2.09 2.22 2yqiA10 GLU 23 HB3 0.06 0.05 0.17 -0.04 1.99 2.22 2yqiA10 GLU 23 HG2 0.30 -0.04 -0.03 -0.04 2.34 2.52 2yqiA10 GLU 23 HG3 0.09 -0.01 -0.16 -0.04 2.34 2.22 2yqiA10 PHE 24 H -0.19 0.57 -0.02 -0.55 8.34 8.15 2yqiA10 PHE 24 HA -0.24 0.08 0.71 -0.75 4.62 4.41 2yqiA10 PHE 24 HB2 -0.98 0.19 0.16 -0.04 3.15 2.48 2yqiA10 PHE 24 HB3 -0.35 -0.11 0.06 -0.04 3.06 2.62 2yqiA10 PHE 24 HD2 -0.30 -0.03 -0.08 -0.04 7.28 6.84 2yqiA10 PHE 24 HE2 0.18 -0.01 -0.02 -0.04 7.38 7.48 2yqiA10 PHE 24 HZ 0.26 -0.02 -0.01 -0.04 7.32 7.51 2yqiA10 ARG 25 H -0.13 0.34 -0.25 -0.55 8.46 7.87 2yqiA10 ARG 25 HA -0.07 -0.07 0.38 -0.75 4.34 3.82 2yqiA10 ARG 25 HB2 -0.16 0.20 0.20 -0.04 1.90 2.10 2yqiA10 ARG 25 HB3 -0.09 0.08 0.02 -0.04 1.80 1.77 2yqiA10 ARG 25 HG2 -0.07 -0.09 -0.03 -0.04 1.67 1.44 2yqiA10 ARG 25 HG3 -0.11 -0.04 -0.01 -0.04 1.67 1.47 2yqiA10 ARG 25 HD2 -0.15 0.02 -0.02 -0.04 3.22 3.03 2yqiA10 ARG 25 HD3 -0.08 0.02 -0.04 -0.04 3.22 3.08 2yqiA10 PRO 26 HA -0.05 0.04 0.29 -0.51 4.44 4.21 2yqiA10 PRO 26 HB2 -0.09 0.01 -0.01 -0.04 2.28 2.14 2yqiA10 PRO 26 HB3 -0.06 0.00 0.04 -0.04 2.02 1.96 2yqiA10 PRO 26 HG2 -0.07 0.18 0.07 -0.04 2.03 2.17 2yqiA10 PRO 26 HG3 -0.05 0.02 0.07 -0.04 2.03 2.02 2yqiA10 PRO 26 HD2 -0.10 0.04 -0.93 -0.04 3.68 2.65 2yqiA10 PRO 26 HD3 -0.08 0.32 -0.02 -0.04 3.65 3.82 2yqiA10 LYS 27 H -0.12 0.27 -0.36 -0.55 8.42 7.66 2yqiA10 LYS 27 HA -0.08 0.07 0.41 -0.75 4.32 3.97 2yqiA10 LYS 27 HB2 -0.14 0.11 0.17 -0.04 1.87 1.97 2yqiA10 LYS 27 HB3 -0.10 -0.03 0.01 -0.04 1.79 1.63 2yqiA10 LYS 27 HG2 -0.17 -0.01 0.02 -0.04 1.46 1.26 2yqiA10 LYS 27 HG3 -0.20 -0.01 0.05 -0.04 1.46 1.26 2yqiA10 LYS 27 HD2 -0.62 0.03 0.11 -0.04 1.69 1.17 2yqiA10 LYS 27 HD3 -0.39 -0.04 0.03 -0.04 1.68 1.24 2yqiA10 LYS 27 HE2 -0.43 0.13 0.06 -0.04 2.99 2.71 2yqiA10 LYS 27 HE3 -0.98 -0.03 0.01 -0.04 2.99 1.95 2yqiA10 ILE 28 H -0.04 0.50 0.02 -0.55 8.25 8.17 2yqiA10 ILE 28 HA -0.00 -0.01 0.38 -0.75 4.18 3.80 2yqiA10 ILE 28 HB -0.02 0.14 0.15 -0.04 1.89 2.11 2yqiA10 ILE 28 HG12 0.04 -0.05 0.04 -0.04 1.49 1.48 2yqiA10 ILE 28 HG13 0.02 0.23 0.08 -0.04 1.21 1.50 2yqiA10 ILE 28 HG23 0.00 -0.03 -0.08 -0.04 0.93 0.79 2yqiA10 ILE 28 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.82 2yqiA10 LYS 29 H -0.04 0.66 -0.28 -0.55 8.42 8.21 2yqiA10 LYS 29 HA -0.02 0.00 0.50 -0.75 4.32 4.05 2yqiA10 LYS 29 HB2 -0.03 0.14 0.03 -0.04 1.87 1.96 2yqiA10 LYS 29 HB3 -0.02 -0.05 0.07 -0.04 1.79 1.74 2yqiA10 LYS 29 HG2 -0.03 -0.10 -0.06 -0.04 1.46 1.24 2yqiA10 LYS 29 HG3 -0.04 0.15 -0.05 -0.04 1.46 1.47 2yqiA10 LYS 29 HD2 -0.03 -0.04 -0.07 -0.04 1.69 1.51 2yqiA10 LYS 29 HD3 -0.03 0.02 -0.04 -0.04 1.68 1.59 2yqiA10 LYS 29 HE2 -0.02 -0.03 -0.07 -0.04 2.99 2.84 2yqiA10 LYS 29 HE3 -0.02 -0.04 -0.03 -0.04 2.99 2.87 2yqiA10 SER 30 H -0.03 0.33 -0.42 -0.55 8.46 7.79 2yqiA10 SER 30 HA -0.02 0.08 0.75 -0.75 4.49 4.54 2yqiA10 SER 30 HB2 -0.04 0.01 0.20 -0.04 3.95 4.08 2yqiA10 SER 30 HB3 -0.03 -0.11 0.12 -0.04 3.93 3.87 2yqiA10 THR 31 H -0.02 0.24 -0.16 -0.55 8.28 7.79 2yqiA10 THR 31 HA -0.01 0.13 0.85 -0.75 4.39 4.61 2yqiA10 THR 31 HB -0.00 -0.06 -0.06 -0.04 4.32 4.15 2yqiA10 THR 31 HG23 -0.02 -0.02 -0.07 -0.04 1.22 1.07 2yqiA10 ASN 32 H -0.01 0.57 0.16 -0.55 8.53 8.70 2yqiA10 ASN 32 HA -0.00 0.14 0.73 -0.75 4.76 4.87 2yqiA10 ASN 32 HB2 -0.00 0.09 0.14 -0.04 2.88 3.07 2yqiA10 ASN 32 HB3 0.00 -0.04 -0.02 -0.04 2.79 2.69 2yqiA10 ASN 32 HD21 0.01 -0.03 -0.02 -0.04 7.03 6.94 2yqiA10 ASN 32 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2yqiA10 PRO 33 HA -0.00 0.07 0.41 -0.51 4.44 4.40 2yqiA10 PRO 33 HB2 -0.00 0.01 -0.02 -0.04 2.28 2.24 2yqiA10 PRO 33 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 2yqiA10 PRO 33 HG2 0.00 -0.01 0.11 -0.04 2.03 2.08 2yqiA10 PRO 33 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2yqiA10 PRO 33 HD2 0.00 0.02 0.21 -0.04 3.68 3.87 2yqiA10 PRO 33 HD3 -0.00 0.27 0.23 -0.04 3.65 4.11 2yqiA10 GLY 34 H -0.01 0.20 0.20 -0.55 8.43 8.27 2yqiA10 GLY 34 HA2 -0.01 0.05 0.35 -0.51 4.01 3.89 2yqiA10 GLY 34 HA3 -0.00 -0.03 0.34 -0.51 4.01 3.82 2yqiA10 ILE 35 H -0.01 0.19 -0.44 -0.55 8.25 7.45 2yqiA10 ILE 35 HA -0.00 0.06 0.34 -0.75 4.18 3.82 2yqiA10 ILE 35 HB -0.00 0.07 -0.10 -0.04 1.89 1.82 2yqiA10 ILE 35 HG12 -0.00 -0.01 -0.15 -0.04 1.49 1.28 2yqiA10 ILE 35 HG13 0.00 -0.04 0.05 -0.04 1.21 1.19 2yqiA10 ILE 35 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 2yqiA10 ILE 35 HD13 0.01 0.01 -0.15 -0.04 0.88 0.71 2yqiA10 SER 36 H 0.00 0.09 0.18 -0.55 8.46 8.18 2yqiA10 SER 36 HA -0.00 0.24 0.77 -0.75 4.49 4.74 2yqiA10 SER 36 HB2 0.00 -0.13 0.17 -0.04 3.95 3.95 2yqiA10 SER 36 HB3 0.00 -0.03 0.10 -0.04 3.93 3.96 2yqiA10 ILE 37 H -0.00 0.26 0.15 -0.55 8.25 8.10 2yqiA10 ILE 37 HA -0.01 0.10 0.29 -0.75 4.18 3.81 2yqiA10 ILE 37 HB -0.00 -0.06 0.10 -0.04 1.89 1.89 2yqiA10 ILE 37 HG12 -0.00 -0.01 0.14 -0.04 1.49 1.58 2yqiA10 ILE 37 HG13 -0.00 0.05 0.05 -0.04 1.21 1.26 2yqiA10 ILE 37 HG23 -0.00 0.01 -0.07 -0.04 0.93 0.82 2yqiA10 ILE 37 HD13 -0.01 0.03 0.02 -0.04 0.88 0.88 2yqiA10 GLY 38 H 0.00 0.06 -0.35 -0.55 8.43 7.60 2yqiA10 GLY 38 HA2 0.01 0.08 0.37 -0.51 4.01 3.96 2yqiA10 GLY 38 HA3 0.01 0.05 0.27 -0.51 4.01 3.83 2yqiA10 ASP 39 H 0.01 0.13 -0.08 -0.55 8.40 7.91 2yqiA10 ASP 39 HA 0.01 0.02 0.39 -0.75 4.63 4.30 2yqiA10 ASP 39 HB2 0.01 0.06 0.22 -0.04 2.71 2.95 2yqiA10 ASP 39 HB3 0.01 0.04 -0.01 -0.04 2.70 2.70 2yqiA10 VAL 40 H 0.00 0.41 -0.22 -0.55 8.24 7.89 2yqiA10 VAL 40 HA 0.01 -0.01 0.31 -0.75 4.13 3.69 2yqiA10 VAL 40 HB -0.02 0.16 0.02 -0.04 2.12 2.25 2yqiA10 VAL 40 HG13 -0.04 -0.01 -0.12 -0.04 0.97 0.77 2yqiA10 VAL 40 HG23 -0.01 -0.01 -0.14 -0.04 0.95 0.75 2yqiA10 ALA 41 H 0.01 0.44 -0.38 -0.55 8.40 7.92 2yqiA10 ALA 41 HA 0.05 -0.02 0.40 -0.75 4.34 4.01 2yqiA10 ALA 41 HB3 0.03 0.02 0.11 -0.04 1.41 1.52 2yqiA10 LYS 42 H 0.03 0.50 -0.00 -0.55 8.42 8.40 2yqiA10 LYS 42 HA 0.04 -0.00 0.40 -0.75 4.32 4.00 2yqiA10 LYS 42 HB2 0.02 0.01 0.15 -0.04 1.87 2.02 2yqiA10 LYS 42 HB3 0.03 0.05 0.13 -0.04 1.79 1.96 2yqiA10 LYS 42 HG2 0.03 -0.01 -0.06 -0.04 1.46 1.37 2yqiA10 LYS 42 HG3 0.02 -0.02 0.05 -0.04 1.46 1.47 2yqiA10 LYS 42 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 2yqiA10 LYS 42 HD3 0.02 0.00 -0.01 -0.04 1.68 1.65 2yqiA10 LYS 42 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.96 2yqiA10 LYS 42 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 2yqiA10 LYS 43 H 0.05 0.51 -0.11 -0.55 8.42 8.31 2yqiA10 LYS 43 HA 0.07 0.01 0.42 -0.75 4.32 4.06 2yqiA10 LYS 43 HB2 0.05 0.09 0.14 -0.04 1.87 2.11 2yqiA10 LYS 43 HB3 0.07 -0.02 -0.02 -0.04 1.79 1.78 2yqiA10 LYS 43 HG2 0.05 -0.02 0.02 -0.04 1.46 1.47 2yqiA10 LYS 43 HG3 0.04 0.00 0.01 -0.04 1.46 1.47 2yqiA10 LYS 43 HD2 0.03 -0.01 -0.04 -0.04 1.69 1.64 2yqiA10 LYS 43 HD3 0.03 -0.01 -0.05 -0.04 1.68 1.61 2yqiA10 LYS 43 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2yqiA10 LYS 43 HE3 0.06 -0.01 -0.02 -0.04 2.99 2.98 2yqiA10 LEU 44 H 0.08 0.74 0.00 -0.55 8.37 8.65 2yqiA10 LEU 44 HA 0.18 -0.03 0.34 -0.75 4.35 4.09 2yqiA10 LEU 44 HB2 0.11 0.15 0.22 -0.04 1.64 2.07 2yqiA10 LEU 44 HB3 0.07 -0.06 -0.00 -0.04 1.64 1.60 2yqiA10 LEU 44 HG -0.00 0.12 0.07 -0.04 1.64 1.79 2yqiA10 LEU 44 HD13 -0.16 -0.02 -0.10 -0.04 0.93 0.61 2yqiA10 LEU 44 HD23 -0.07 -0.00 0.05 -0.04 0.89 0.83 2yqiA10 GLY 45 H 0.18 0.58 -0.24 -0.55 8.43 8.41 2yqiA10 GLY 45 HA2 0.24 -0.05 0.37 -0.51 4.01 4.06 2yqiA10 GLY 45 HA3 0.10 0.08 0.31 -0.51 4.01 3.99 2yqiA10 GLU 46 H 0.11 0.44 -0.15 -0.55 8.60 8.46 2yqiA10 GLU 46 HA 0.06 0.00 0.45 -0.75 4.29 4.05 2yqiA10 GLU 46 HB2 0.08 0.16 0.26 -0.04 2.09 2.54 2yqiA10 GLU 46 HB3 0.06 -0.04 -0.01 -0.04 1.99 1.96 2yqiA10 GLU 46 HG2 0.04 -0.00 0.05 -0.04 2.34 2.39 2yqiA10 GLU 46 HG3 0.04 -0.02 0.03 -0.04 2.34 2.34 2yqiA10 MET 47 H 0.14 0.63 0.04 -0.55 8.47 8.74 2yqiA10 MET 47 HA 0.09 -0.01 0.33 -0.75 4.52 4.17 2yqiA10 MET 47 HB2 0.33 0.10 0.08 -0.04 2.15 2.62 2yqiA10 MET 47 HB3 0.32 -0.05 0.02 -0.04 2.03 2.29 2yqiA10 MET 47 HG2 0.16 -0.05 0.02 -0.04 2.63 2.72 2yqiA10 MET 47 HG3 0.17 0.16 -0.18 -0.04 2.56 2.67 2yqiA10 MET 47 HE3 0.25 0.00 -0.05 -0.04 2.10 2.26 2yqiA10 TRP 48 H 0.26 0.60 -0.35 -0.55 7.97 7.93 2yqiA10 TRP 48 HA -0.56 -0.03 0.44 -0.75 4.62 3.72 2yqiA10 TRP 48 HB2 0.07 -0.00 0.08 -0.04 3.23 3.34 2yqiA10 TRP 48 HB3 0.06 0.16 0.19 -0.04 3.23 3.60 2yqiA10 TRP 48 HD1 -0.10 0.06 -0.07 -0.04 7.22 7.07 2yqiA10 TRP 48 HE1 -0.05 -0.02 -0.08 -0.04 10.20 10.01 2yqiA10 TRP 48 HE3 -0.93 0.04 -0.01 -0.04 7.59 6.65 2yqiA10 TRP 48 HZ2 0.01 -0.02 -0.11 -0.04 7.44 7.27 2yqiA10 TRP 48 HZ3 -0.43 0.04 -0.06 -0.04 7.13 6.64 2yqiA10 TRP 48 HH2 0.03 -0.05 -0.21 -0.04 7.19 6.92 2yqiA10 ASN 49 H 0.17 0.58 0.10 -0.55 8.53 8.83 2yqiA10 ASN 49 HA -0.18 -0.05 0.35 -0.75 4.76 4.12 2yqiA10 ASN 49 HB2 0.06 0.01 0.18 -0.04 2.88 3.09 2yqiA10 ASN 49 HB3 0.00 0.07 0.11 -0.04 2.79 2.93 2yqiA10 ASN 49 HD21 -0.01 -0.03 0.08 -0.04 7.03 7.03 2yqiA10 ASN 49 HD22 -0.03 -0.05 0.05 -0.04 7.74 7.67 2yqiA10 ASN 50 H -0.10 0.32 -0.81 -0.55 8.53 7.39 2yqiA10 ASN 50 HA -0.08 -0.02 0.50 -0.75 4.76 4.41 2yqiA10 ASN 50 HB2 -0.04 0.19 0.12 -0.04 2.88 3.11 2yqiA10 ASN 50 HB3 -0.04 -0.11 -0.04 -0.04 2.79 2.56 2yqiA10 ASN 50 HD21 0.02 0.32 -0.43 -0.04 7.03 6.90 2yqiA10 ASN 50 HD22 0.02 -0.11 -0.12 -0.04 7.74 7.48 2yqiA10 LEU 51 H -0.33 0.40 0.03 -0.55 8.37 7.93 2yqiA10 LEU 51 HA -0.20 -0.10 0.39 -0.75 4.35 3.69 2yqiA10 LEU 51 HB2 -0.87 0.23 0.14 -0.04 1.64 1.10 2yqiA10 LEU 51 HB3 -0.46 -0.19 0.05 -0.04 1.64 1.01 2yqiA10 LEU 51 HG -0.48 0.24 0.16 -0.04 1.64 1.52 2yqiA10 LEU 51 HD13 -1.30 -0.03 -0.02 -0.04 0.93 -0.46 2yqiA10 LEU 51 HD23 -0.11 -0.03 0.02 -0.04 0.89 0.73 2yqiA10 ASN 52 H -0.16 0.01 0.25 -0.55 8.53 8.08 2yqiA10 ASN 52 HA -0.15 0.36 0.84 -0.75 4.76 5.06 2yqiA10 ASN 52 HB2 -0.08 0.20 0.14 -0.04 2.88 3.10 2yqiA10 ASN 52 HB3 -0.07 -0.05 0.19 -0.04 2.79 2.81 2yqiA10 ASN 52 HD21 -0.04 0.04 0.03 -0.04 7.03 7.02 2yqiA10 ASN 52 HD22 -0.04 0.14 0.03 -0.04 7.74 7.83 2yqiA10 ASP 53 H -0.10 0.27 0.20 -0.55 8.40 8.22 2yqiA10 ASP 53 HA -0.11 0.11 0.38 -0.75 4.63 4.26 2yqiA10 ASP 53 HB2 -0.05 0.01 0.08 -0.04 2.71 2.71 2yqiA10 ASP 53 HB3 -0.04 0.03 0.13 -0.04 2.70 2.78 2yqiA10 SER 54 H -0.07 -0.01 -0.58 -0.55 8.46 7.26 2yqiA10 SER 54 HA -0.03 0.20 0.76 -0.75 4.49 4.66 2yqiA10 SER 54 HB2 -0.03 -0.01 0.03 -0.04 3.95 3.90 2yqiA10 SER 54 HB3 -0.03 0.03 -0.02 -0.04 3.93 3.87 2yqiA10 GLU 55 H -0.08 0.23 -0.11 -0.55 8.60 8.10 2yqiA10 GLU 55 HA 0.00 0.17 0.63 -0.75 4.29 4.33 2yqiA10 GLU 55 HB2 -0.14 0.02 0.25 -0.04 2.09 2.18 2yqiA10 GLU 55 HB3 0.01 0.08 0.07 -0.04 1.99 2.11 2yqiA10 GLU 55 HG2 -0.03 -0.09 0.06 -0.04 2.34 2.24 2yqiA10 GLU 55 HG3 -0.03 0.03 0.12 -0.04 2.34 2.42 2yqiA10 LYS 56 H -0.11 0.41 -0.05 -0.55 8.42 8.12 2yqiA10 LYS 56 HA 0.30 0.13 0.50 -0.75 4.32 4.50 2yqiA10 LYS 56 HB2 -0.09 0.05 -0.04 -0.04 1.87 1.75 2yqiA10 LYS 56 HB3 0.13 -0.07 -0.01 -0.04 1.79 1.79 2yqiA10 LYS 56 HG2 -1.65 0.01 -0.09 -0.04 1.46 -0.31 2yqiA10 LYS 56 HG3 -0.56 0.07 -0.09 -0.04 1.46 0.84 2yqiA10 LYS 56 HD2 -0.40 -0.02 -0.20 -0.04 1.69 1.03 2yqiA10 LYS 56 HD3 -0.48 -0.09 -0.11 -0.04 1.68 0.97 2yqiA10 LYS 56 HE2 -2.78 -0.07 -0.16 -0.04 2.99 -0.06 2yqiA10 LYS 56 HE3 -0.96 0.15 -0.24 -0.04 2.99 1.89 2yqiA10 GLN 57 H 0.00 0.13 -0.53 -0.55 8.47 7.52 2yqiA10 GLN 57 HA 0.04 0.01 0.36 -0.75 4.36 4.02 2yqiA10 GLN 57 HB2 -0.01 0.23 0.07 -0.04 2.15 2.40 2yqiA10 GLN 57 HB3 0.00 -0.02 -0.01 -0.04 2.02 1.95 2yqiA10 GLN 57 HG2 -0.00 0.28 0.23 -0.04 2.40 2.87 2yqiA10 GLN 57 HG3 -0.01 -0.02 0.12 -0.04 2.39 2.44 2yqiA10 GLN 57 HE21 0.02 0.02 0.06 -0.04 6.97 7.03 2yqiA10 GLN 57 HE22 0.02 -0.02 0.04 -0.04 7.69 7.69 2yqiA10 PRO 58 HA -0.03 0.04 0.41 -0.51 4.44 4.35 2yqiA10 PRO 58 HB2 -0.24 0.04 0.00 -0.04 2.28 2.04 2yqiA10 PRO 58 HB3 -0.09 0.01 0.09 -0.04 2.02 1.99 2yqiA10 PRO 58 HG2 -0.35 0.19 -0.02 -0.04 2.03 1.81 2yqiA10 PRO 58 HG3 -0.12 0.04 0.06 -0.04 2.03 1.96 2yqiA10 PRO 58 HD2 -0.02 -0.02 -0.73 -0.04 3.68 2.87 2yqiA10 PRO 58 HD3 -0.04 0.18 0.05 -0.04 3.65 3.81 2yqiA10 TYR 59 H 0.12 0.33 -0.73 -0.55 8.29 7.45 2yqiA10 TYR 59 HA 0.14 0.13 0.75 -0.75 4.56 4.83 2yqiA10 TYR 59 HB2 0.26 0.02 0.20 -0.04 3.06 3.50 2yqiA10 TYR 59 HB3 0.34 0.03 0.14 -0.04 2.98 3.45 2yqiA10 TYR 59 HD2 0.14 0.00 -0.00 -0.04 7.15 7.25 2yqiA10 TYR 59 HE2 0.20 -0.00 -0.04 -0.04 6.85 6.96 2yqiA10 ILE 60 H 0.20 0.60 0.05 -0.55 8.25 8.55 2yqiA10 ILE 60 HA 0.18 -0.01 0.73 -0.75 4.18 4.33 2yqiA10 ILE 60 HB 0.11 0.10 0.16 -0.04 1.89 2.23 2yqiA10 ILE 60 HG12 0.25 -0.10 0.00 -0.04 1.49 1.60 2yqiA10 ILE 60 HG13 0.30 0.13 -0.05 -0.04 1.21 1.55 2yqiA10 ILE 60 HG23 0.09 -0.02 -0.04 -0.04 0.93 0.92 2yqiA10 ILE 60 HD13 0.13 -0.00 -0.09 -0.04 0.88 0.88 2yqiA10 THR 61 H 0.08 0.59 0.15 -0.55 8.28 8.55 2yqiA10 THR 61 HA 0.05 0.04 0.39 -0.75 4.39 4.11 2yqiA10 THR 61 HB 0.03 0.04 0.06 -0.04 4.32 4.41 2yqiA10 THR 61 HG23 0.02 -0.00 -0.04 -0.04 1.22 1.16 2yqiA10 LYS 62 H 0.08 0.18 -0.58 -0.55 8.42 7.54 2yqiA10 LYS 62 HA 0.05 0.06 0.34 -0.75 4.32 4.02 2yqiA10 LYS 62 HB2 0.07 0.17 0.08 -0.04 1.87 2.15 2yqiA10 LYS 62 HB3 0.12 0.06 -0.02 -0.04 1.79 1.91 2yqiA10 LYS 62 HG2 0.11 0.01 -0.07 -0.04 1.46 1.47 2yqiA10 LYS 62 HG3 0.06 -0.04 -0.23 -0.04 1.46 1.21 2yqiA10 LYS 62 HD2 0.04 -0.04 0.02 -0.04 1.69 1.67 2yqiA10 LYS 62 HD3 0.06 0.05 0.01 -0.04 1.68 1.75 2yqiA10 LYS 62 HE2 0.05 -0.01 -0.05 -0.04 2.99 2.94 2yqiA10 LYS 62 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 2yqiA10 ALA 63 H 0.09 0.26 -0.30 -0.55 8.40 7.90 2yqiA10 ALA 63 HA 0.03 0.06 0.34 -0.75 4.34 4.02 2yqiA10 ALA 63 HB3 0.04 0.10 0.07 -0.04 1.41 1.58 2yqiA10 ALA 64 H 0.05 0.35 -0.41 -0.55 8.40 7.83 2yqiA10 ALA 64 HA 0.03 0.01 0.45 -0.75 4.34 4.07 2yqiA10 ALA 64 HB3 0.03 0.07 0.11 -0.04 1.41 1.58 2yqiA10 LYS 65 H 0.03 0.48 -0.17 -0.55 8.42 8.21 2yqiA10 LYS 65 HA 0.03 0.02 0.48 -0.75 4.32 4.09 2yqiA10 LYS 65 HB2 0.03 0.18 0.13 -0.04 1.87 2.17 2yqiA10 LYS 65 HB3 0.02 -0.04 0.09 -0.04 1.79 1.82 2yqiA10 LYS 65 HG2 0.02 -0.05 0.02 -0.04 1.46 1.41 2yqiA10 LYS 65 HG3 0.03 0.16 0.05 -0.04 1.46 1.65 2yqiA10 LYS 65 HD2 0.02 0.01 0.01 -0.04 1.69 1.69 2yqiA10 LYS 65 HD3 0.02 -0.02 0.01 -0.04 1.68 1.65 2yqiA10 LYS 65 HE2 0.02 -0.00 -0.10 -0.04 2.99 2.87 2yqiA10 LYS 65 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 2yqiA10 LEU 66 H 0.03 0.31 -0.47 -0.55 8.37 7.69 2yqiA10 LEU 66 HA 0.03 0.09 0.63 -0.75 4.35 4.35 2yqiA10 LEU 66 HB2 0.01 0.18 0.22 -0.04 1.64 2.00 2yqiA10 LEU 66 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.62 2yqiA10 LEU 66 HG 0.02 0.02 -0.04 -0.04 1.64 1.60 2yqiA10 LEU 66 HD13 0.01 -0.00 -0.04 -0.04 0.93 0.86 2yqiA10 LEU 66 HD23 0.01 -0.01 0.04 -0.04 0.89 0.90 2yqiA10 LYS 67 H 0.02 0.45 -0.02 -0.55 8.42 8.33 2yqiA10 LYS 67 HA 0.07 0.03 0.50 -0.75 4.32 4.17 2yqiA10 LYS 67 HB2 0.01 0.06 0.16 -0.04 1.87 2.05 2yqiA10 LYS 67 HB3 0.03 0.14 0.21 -0.04 1.79 2.13 2yqiA10 LYS 67 HG2 0.08 -0.05 -0.19 -0.04 1.46 1.25 2yqiA10 LYS 67 HG3 0.05 -0.01 0.05 -0.04 1.46 1.51 2yqiA10 LYS 67 HD2 0.02 -0.01 0.02 -0.04 1.69 1.68 2yqiA10 LYS 67 HD3 0.03 0.03 -0.01 -0.04 1.68 1.69 2yqiA10 LYS 67 HE2 0.03 0.00 -0.02 -0.04 2.99 2.96 2yqiA10 LYS 67 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.94 2yqiA10 GLU 68 H 0.04 0.41 -0.18 -0.55 8.60 8.32 2yqiA10 GLU 68 HA 0.04 0.03 0.35 -0.75 4.29 3.95 2yqiA10 GLU 68 HB2 0.02 -0.02 0.03 -0.04 2.09 2.09 2yqiA10 GLU 68 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 2yqiA10 GLU 68 HG2 0.03 -0.00 0.10 -0.04 2.34 2.42 2yqiA10 GLU 68 HG3 0.03 -0.00 -0.06 -0.04 2.34 2.27 2yqiA10 LYS 69 H 0.05 0.22 -0.59 -0.55 8.42 7.55 2yqiA10 LYS 69 HA 0.02 0.08 0.57 -0.75 4.32 4.25 2yqiA10 LYS 69 HB2 0.04 0.10 0.15 -0.04 1.87 2.11 2yqiA10 LYS 69 HB3 0.05 0.08 0.12 -0.04 1.79 2.00 2yqiA10 LYS 69 HG2 0.03 -0.02 -0.02 -0.04 1.46 1.40 2yqiA10 LYS 69 HG3 0.02 -0.02 0.06 -0.04 1.46 1.48 2yqiA10 LYS 69 HD2 0.02 -0.02 0.01 -0.04 1.69 1.65 2yqiA10 LYS 69 HD3 0.02 0.03 0.03 -0.04 1.68 1.72 2yqiA10 LYS 69 HE2 0.03 0.04 0.04 -0.04 2.99 3.06 2yqiA10 LYS 69 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.96 2yqiA10 TYR 70 H 0.15 0.60 0.09 -0.55 8.29 8.58 2yqiA10 TYR 70 HA -0.02 0.02 0.42 -0.75 4.56 4.22 2yqiA10 TYR 70 HB2 -0.03 0.08 0.12 -0.04 3.06 3.19 2yqiA10 TYR 70 HB3 -0.02 0.05 0.25 -0.04 2.98 3.22 2yqiA10 TYR 70 HD2 -0.03 0.03 -0.16 -0.04 7.15 6.94 2yqiA10 TYR 70 HE2 -0.05 -0.01 -0.15 -0.04 6.85 6.61 2yqiA10 GLU 71 H 0.14 0.74 -0.04 -0.55 8.60 8.90 2yqiA10 GLU 71 HA -0.15 -0.01 0.38 -0.75 4.29 3.76 2yqiA10 GLU 71 HB2 0.04 0.13 0.05 -0.04 2.09 2.27 2yqiA10 GLU 71 HB3 0.01 -0.03 0.02 -0.04 1.99 1.95 2yqiA10 GLU 71 HG2 0.23 -0.03 0.06 -0.04 2.34 2.56 2yqiA10 GLU 71 HG3 0.08 -0.02 -0.02 -0.04 2.34 2.35 2yqiA10 LYS 72 H -0.02 0.24 -0.78 -0.55 8.42 7.30 2yqiA10 LYS 72 HA -0.03 0.05 0.57 -0.75 4.32 4.15 2yqiA10 LYS 72 HB2 -0.00 0.20 0.30 -0.04 1.87 2.33 2yqiA10 LYS 72 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 2yqiA10 LYS 72 HG2 0.00 -0.02 0.05 -0.04 1.46 1.45 2yqiA10 LYS 72 HG3 0.01 0.01 0.09 -0.04 1.46 1.52 2yqiA10 LYS 72 HD2 0.00 -0.02 0.03 -0.04 1.69 1.65 2yqiA10 LYS 72 HD3 -0.01 -0.03 0.08 -0.04 1.68 1.68 2yqiA10 LYS 72 HE2 0.00 -0.02 0.02 -0.04 2.99 2.94 2yqiA10 LYS 72 HE3 0.00 0.00 0.01 -0.04 2.99 2.96 2yqiA10 ASP 73 H -0.07 0.59 0.11 -0.55 8.40 8.47 2yqiA10 ASP 73 HA -0.02 0.06 0.52 -0.75 4.63 4.43 2yqiA10 ASP 73 HB2 -0.07 0.07 0.18 -0.04 2.71 2.85 2yqiA10 ASP 73 HB3 -0.05 -0.00 0.02 -0.04 2.70 2.63 2yqiA10 VAL 74 H -0.27 0.65 -0.12 -0.55 8.24 7.94 2yqiA10 VAL 74 HA -0.22 0.03 0.43 -0.75 4.13 3.62 2yqiA10 VAL 74 HB -0.40 0.04 0.10 -0.04 2.12 1.83 2yqiA10 VAL 74 HG13 -0.14 -0.01 -0.14 -0.04 0.97 0.63 2yqiA10 VAL 74 HG23 -1.33 -0.02 -0.09 -0.04 0.95 -0.54 2yqiA10 ALA 75 H -0.09 0.37 -0.28 -0.55 8.40 7.85 2yqiA10 ALA 75 HA -0.01 0.02 0.46 -0.75 4.34 4.05 2yqiA10 ALA 75 HB3 -0.02 0.08 0.11 -0.04 1.41 1.53 2yqiA10 ASP 76 H -0.01 0.39 -0.15 -0.55 8.40 8.08 2yqiA10 ASP 76 HA -0.00 0.13 0.41 -0.75 4.63 4.41 2yqiA10 ASP 76 HB2 -0.00 0.06 0.16 -0.04 2.71 2.88 2yqiA10 ASP 76 HB3 0.01 0.03 0.09 -0.04 2.70 2.79 2yqiA10 TYR 77 H 0.10 0.30 -0.53 -0.55 8.29 7.61 2yqiA10 TYR 77 HA -0.03 0.01 0.40 -0.75 4.56 4.19 2yqiA10 TYR 77 HB2 -0.05 0.03 0.10 -0.04 3.06 3.11 2yqiA10 TYR 77 HB3 -0.07 0.04 0.20 -0.04 2.98 3.12 2yqiA10 TYR 77 HD2 -0.03 0.03 -0.13 -0.04 7.15 6.98 2yqiA10 TYR 77 HE2 -0.01 -0.05 -0.06 -0.04 6.85 6.69 2yqiA10 LYS 78 H 0.22 0.50 0.01 -0.55 8.42 8.59 2yqiA10 LYS 78 HA 0.10 -0.04 0.37 -0.75 4.32 3.99 2yqiA10 LYS 78 HB2 0.11 0.08 0.18 -0.04 1.87 2.19 2yqiA10 LYS 78 HB3 0.04 0.03 0.08 -0.04 1.79 1.89 2yqiA10 LYS 78 HG2 0.04 -0.01 0.02 -0.04 1.46 1.46 2yqiA10 LYS 78 HG3 0.08 -0.05 0.05 -0.04 1.46 1.51 2yqiA10 LYS 78 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.65 2yqiA10 LYS 78 HD3 0.02 0.02 -0.04 -0.04 1.68 1.65 2yqiA10 LYS 78 HE2 0.02 0.00 -0.02 -0.04 2.99 2.94 2yqiA10 LYS 78 HE3 0.03 -0.02 0.00 -0.04 2.99 2.96 2yqiA10 SER 79 H 0.01 0.52 -0.35 -0.55 8.46 8.09 2yqiA10 SER 79 HA -0.03 0.06 0.82 -0.75 4.49 4.59 2yqiA10 SER 79 HB2 -0.01 0.16 0.13 -0.04 3.95 4.19 2yqiA10 SER 79 HB3 -0.01 -0.03 -0.04 -0.04 3.93 3.80 2yqiA10 LYS 80 H -0.06 0.16 0.02 -0.55 8.42 7.99 2yqiA10 LYS 80 HA -0.07 0.12 0.44 -0.75 4.32 4.06 2yqiA10 LYS 80 HB2 -0.06 -0.04 0.19 -0.04 1.87 1.92 2yqiA10 LYS 80 HB3 -0.05 -0.06 0.03 -0.04 1.79 1.66 2yqiA10 LYS 80 HG2 -0.10 -0.08 0.05 -0.04 1.46 1.29 2yqiA10 LYS 80 HG3 -0.11 -0.01 0.06 -0.04 1.46 1.36 2yqiA10 LYS 80 HD2 -0.19 0.32 -0.06 -0.04 1.69 1.73 2yqiA10 LYS 80 HD3 -0.13 -0.05 0.07 -0.04 1.68 1.53 2yqiA10 LYS 80 HE2 -0.32 -0.06 0.03 -0.04 2.99 2.60 2yqiA10 LYS 80 HE3 -0.43 0.05 0.02 -0.04 2.99 2.59 2yqiA10 GLY 81 H -0.03 0.22 0.24 -0.55 8.43 8.31 2yqiA10 GLY 81 HA2 -0.02 -0.01 0.17 -0.51 4.01 3.64 2yqiA10 GLY 81 HA3 -0.02 0.14 0.42 -0.51 4.01 4.04