============================================================================= 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 -5.124 7.843 7.333 -99.200 -91.000 PHE 18 1.000 -1.442 0.867 6.549 -99.200 -91.000 PHE 20 1.000 -5.593 8.914 -0.341 -99.200 -91.000 PHE 24 1.000 -4.158 8.893 -3.964 -99.200 -91.000 TRP 48 1.040 -9.077 9.515 5.326 -99.200 -91.000 TRP6 48 1.020 -9.707 7.836 3.793 -99.200 -91.000 TYR 59 0.840 -9.123 5.177 -2.188 -99.200 -91.000 TYR 70 0.840 -6.855 -9.363 12.547 -99.200 -91.000 TYR 77 0.840 -0.984 -16.855 17.363 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2yqiA12 GLY 1 HA2 -0.00 -0.04 0.21 -0.51 4.01 3.67 2yqiA12 GLY 1 HA3 -0.00 -0.05 0.16 -0.51 4.01 3.61 2yqiA12 SER 2 H -0.00 0.25 0.13 -0.55 8.46 8.29 2yqiA12 SER 2 HA -0.00 0.14 0.69 -0.75 4.49 4.56 2yqiA12 SER 2 HB2 -0.00 0.01 -0.08 -0.04 3.95 3.83 2yqiA12 SER 2 HB3 -0.00 -0.14 0.05 -0.04 3.93 3.80 2yqiA12 SER 3 H -0.00 0.03 0.10 -0.55 8.46 8.04 2yqiA12 SER 3 HA -0.00 0.26 0.95 -0.75 4.49 4.95 2yqiA12 SER 3 HB2 -0.00 0.05 -0.06 -0.04 3.95 3.89 2yqiA12 SER 3 HB3 -0.00 0.06 -0.10 -0.04 3.93 3.85 2yqiA12 GLY 4 H -0.00 0.05 0.03 -0.55 8.43 7.96 2yqiA12 GLY 4 HA2 -0.00 0.02 0.34 -0.51 4.01 3.86 2yqiA12 GLY 4 HA3 -0.00 0.25 0.89 -0.51 4.01 4.63 2yqiA12 SER 5 H -0.01 0.31 -0.11 -0.55 8.46 8.10 2yqiA12 SER 5 HA -0.01 0.09 0.71 -0.75 4.49 4.53 2yqiA12 SER 5 HB2 -0.01 0.04 0.01 -0.04 3.95 3.94 2yqiA12 SER 5 HB3 -0.01 0.09 -0.14 -0.04 3.93 3.83 2yqiA12 SER 6 H -0.01 0.16 0.08 -0.55 8.46 8.14 2yqiA12 SER 6 HA -0.01 0.01 0.31 -0.75 4.49 4.05 2yqiA12 SER 6 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.98 2yqiA12 SER 6 HB3 -0.02 0.04 0.03 -0.04 3.93 3.94 2yqiA12 GLY 7 H -0.03 0.11 -0.33 -0.55 8.43 7.64 2yqiA12 GLY 7 HA2 -0.03 0.06 0.21 -0.51 4.01 3.75 2yqiA12 GLY 7 HA3 -0.04 0.11 0.56 -0.51 4.01 4.13 2yqiA12 ASN 8 H -0.06 0.10 0.13 -0.55 8.53 8.15 2yqiA12 ASN 8 HA -0.08 0.13 0.62 -0.75 4.76 4.68 2yqiA12 ASN 8 HB2 -0.06 -0.06 0.18 -0.04 2.88 2.90 2yqiA12 ASN 8 HB3 -0.11 0.07 -0.01 -0.04 2.79 2.69 2yqiA12 ASN 8 HD21 0.02 -0.00 0.03 -0.04 7.03 7.04 2yqiA12 ASN 8 HD22 0.02 -0.00 0.00 -0.04 7.74 7.72 2yqiA12 ALA 9 H -0.19 -0.02 0.07 -0.55 8.40 7.71 2yqiA12 ALA 9 HA -0.62 0.22 0.69 -0.75 4.34 3.87 2yqiA12 ALA 9 HB3 -0.26 -0.01 0.05 -0.04 1.41 1.16 2yqiA12 PRO 10 HA -0.02 0.05 0.30 -0.51 4.44 4.26 2yqiA12 PRO 10 HB2 0.18 0.03 -0.13 -0.04 2.28 2.33 2yqiA12 PRO 10 HB3 0.01 0.03 0.00 -0.04 2.02 2.02 2yqiA12 PRO 10 HG2 0.00 -0.02 -0.13 -0.04 2.03 1.84 2yqiA12 PRO 10 HG3 -0.08 0.07 -0.31 -0.04 2.03 1.67 2yqiA12 PRO 10 HD2 -0.21 0.06 0.16 -0.04 3.68 3.65 2yqiA12 PRO 10 HD3 -0.21 0.25 0.15 -0.04 3.65 3.80 2yqiA12 LYS 11 H 0.03 0.14 0.08 -0.55 8.42 8.12 2yqiA12 LYS 11 HA -0.00 0.15 0.89 -0.75 4.32 4.61 2yqiA12 LYS 11 HB2 -0.06 -0.03 0.06 -0.04 1.87 1.80 2yqiA12 LYS 11 HB3 -0.09 0.03 -0.01 -0.04 1.79 1.68 2yqiA12 LYS 11 HG2 -0.03 0.03 -0.10 -0.04 1.46 1.33 2yqiA12 LYS 11 HG3 -0.02 0.02 -0.24 -0.04 1.46 1.17 2yqiA12 LYS 11 HD2 -0.02 0.03 -0.06 -0.04 1.69 1.60 2yqiA12 LYS 11 HD3 -0.04 -0.02 -0.04 -0.04 1.68 1.54 2yqiA12 LYS 11 HE2 -0.02 -0.03 -0.03 -0.04 2.99 2.88 2yqiA12 LYS 11 HE3 -0.05 0.00 -0.03 -0.04 2.99 2.88 2yqiA12 ARG 12 H -0.16 0.09 0.07 -0.55 8.46 7.91 2yqiA12 ARG 12 HA -1.15 0.03 0.29 -0.75 4.34 2.75 2yqiA12 ARG 12 HB2 -0.23 -0.04 0.01 -0.04 1.90 1.60 2yqiA12 ARG 12 HB3 -0.34 0.06 0.03 -0.04 1.80 1.52 2yqiA12 ARG 12 HG2 -0.27 0.02 0.04 -0.04 1.67 1.42 2yqiA12 ARG 12 HG3 -0.13 -0.02 0.08 -0.04 1.67 1.57 2yqiA12 ARG 12 HD2 -0.05 -0.00 0.01 -0.04 3.22 3.14 2yqiA12 ARG 12 HD3 -0.10 -0.02 -0.00 -0.04 3.22 3.06 2yqiA12 PRO 13 HA -0.20 0.13 0.45 -0.51 4.44 4.32 2yqiA12 PRO 13 HB2 -0.10 0.08 -0.09 -0.04 2.28 2.14 2yqiA12 PRO 13 HB3 -0.08 0.04 -0.05 -0.04 2.02 1.89 2yqiA12 PRO 13 HG2 -0.17 -0.00 0.03 -0.04 2.03 1.84 2yqiA12 PRO 13 HG3 -0.09 -0.01 0.04 -0.04 2.03 1.92 2yqiA12 PRO 13 HD2 -0.64 0.04 0.18 -0.04 3.68 3.22 2yqiA12 PRO 13 HD3 -1.10 0.12 0.14 -0.04 3.65 2.76 2yqiA12 PRO 14 HA -0.50 0.04 0.43 -0.51 4.44 3.90 2yqiA12 PRO 14 HB2 0.03 -0.04 -0.13 -0.04 2.28 2.10 2yqiA12 PRO 14 HB3 -0.90 0.07 0.04 -0.04 2.02 1.19 2yqiA12 PRO 14 HG2 -0.04 -0.02 0.04 -0.04 2.03 1.98 2yqiA12 PRO 14 HG3 -0.08 0.07 0.04 -0.04 2.03 2.02 2yqiA12 PRO 14 HD2 -0.11 0.06 0.21 -0.04 3.68 3.79 2yqiA12 PRO 14 HD3 -0.23 0.22 0.19 -0.04 3.65 3.79 2yqiA12 SER 15 H -0.04 0.09 0.21 -0.55 8.46 8.18 2yqiA12 SER 15 HA 0.00 0.26 0.78 -0.75 4.49 4.78 2yqiA12 SER 15 HB2 0.04 -0.10 0.15 -0.04 3.95 4.00 2yqiA12 SER 15 HB3 0.02 0.00 0.14 -0.04 3.93 4.05 2yqiA12 GLY 16 H 0.07 0.23 0.21 -0.55 8.43 8.39 2yqiA12 GLY 16 HA2 0.14 0.28 0.41 -0.51 4.01 4.33 2yqiA12 GLY 16 HA3 0.21 0.04 0.19 -0.51 4.01 3.95 2yqiA12 PHE 17 H -0.24 -0.04 -0.76 -0.55 8.34 6.74 2yqiA12 PHE 17 HA -2.04 0.15 0.56 -0.75 4.62 2.53 2yqiA12 PHE 17 HB2 -2.10 0.06 0.01 -0.04 3.15 1.08 2yqiA12 PHE 17 HB3 -0.62 -0.06 0.03 -0.04 3.06 2.38 2yqiA12 PHE 17 HD2 -0.74 -0.02 -0.04 -0.04 7.28 6.45 2yqiA12 PHE 17 HE2 -0.07 0.03 -0.11 -0.04 7.38 7.19 2yqiA12 PHE 17 HZ -0.08 0.03 -0.06 -0.04 7.32 7.17 2yqiA12 PHE 18 H -0.10 0.16 0.06 -0.55 8.34 7.91 2yqiA12 PHE 18 HA -0.61 0.08 0.45 -0.75 4.62 3.79 2yqiA12 PHE 18 HB2 -0.16 -0.01 0.16 -0.04 3.15 3.11 2yqiA12 PHE 18 HB3 -0.15 -0.07 0.19 -0.04 3.06 2.98 2yqiA12 PHE 18 HD2 -0.11 0.01 -0.24 -0.04 7.28 6.90 2yqiA12 PHE 18 HE2 -0.07 0.03 -0.02 -0.04 7.38 7.27 2yqiA12 PHE 18 HZ -0.07 0.03 -0.01 -0.04 7.32 7.24 2yqiA12 LEU 19 H -0.02 0.46 -0.35 -0.55 8.37 7.91 2yqiA12 LEU 19 HA 0.09 0.11 0.42 -0.75 4.35 4.22 2yqiA12 LEU 19 HB2 0.12 0.04 0.08 -0.04 1.64 1.84 2yqiA12 LEU 19 HB3 0.16 0.03 -0.05 -0.04 1.64 1.74 2yqiA12 LEU 19 HG 0.12 -0.05 -0.29 -0.04 1.64 1.39 2yqiA12 LEU 19 HD13 0.12 0.04 -0.12 -0.04 0.93 0.93 2yqiA12 LEU 19 HD23 0.12 0.01 -0.07 -0.04 0.89 0.90 2yqiA12 PHE 20 H -0.02 0.41 -0.00 -0.55 8.34 8.17 2yqiA12 PHE 20 HA -0.10 0.04 0.32 -0.75 4.62 4.12 2yqiA12 PHE 20 HB2 -1.32 0.01 0.13 -0.04 3.15 1.92 2yqiA12 PHE 20 HB3 -0.43 0.13 0.19 -0.04 3.06 2.91 2yqiA12 PHE 20 HD2 -0.65 0.03 -0.10 -0.04 7.28 6.52 2yqiA12 PHE 20 HE2 -1.11 0.02 -0.06 -0.04 7.38 6.19 2yqiA12 PHE 20 HZ -0.40 -0.01 -0.12 -0.04 7.32 6.76 2yqiA12 CYS 21 H -0.31 0.33 -0.61 -0.55 8.50 7.36 2yqiA12 CYS 21 HA -0.42 0.02 0.40 -0.75 4.58 3.83 2yqiA12 CYS 21 HB2 -0.73 0.10 0.15 -0.04 2.97 2.44 2yqiA12 CYS 21 HB3 -0.50 -0.04 -0.03 -0.04 2.97 2.37 2yqiA12 SER 22 H -0.42 0.50 -0.03 -0.55 8.46 7.95 2yqiA12 SER 22 HA -0.25 0.00 0.46 -0.75 4.49 3.95 2yqiA12 SER 22 HB2 -0.54 0.09 0.21 -0.04 3.95 3.67 2yqiA12 SER 22 HB3 -0.16 0.04 0.06 -0.04 3.93 3.83 2yqiA12 GLU 23 H -0.16 0.38 -0.56 -0.55 8.60 7.72 2yqiA12 GLU 23 HA -0.03 0.10 0.63 -0.75 4.29 4.23 2yqiA12 GLU 23 HB2 0.08 -0.02 -0.06 -0.04 2.09 2.05 2yqiA12 GLU 23 HB3 0.12 0.02 0.03 -0.04 1.99 2.12 2yqiA12 GLU 23 HG2 0.29 -0.04 -0.06 -0.04 2.34 2.49 2yqiA12 GLU 23 HG3 0.05 -0.00 -0.06 -0.04 2.34 2.29 2yqiA12 PHE 24 H -0.16 0.48 -0.06 -0.55 8.34 8.04 2yqiA12 PHE 24 HA -0.21 0.09 0.78 -0.75 4.62 4.52 2yqiA12 PHE 24 HB2 -1.05 0.24 0.18 -0.04 3.15 2.48 2yqiA12 PHE 24 HB3 -0.39 -0.11 0.04 -0.04 3.06 2.56 2yqiA12 PHE 24 HD2 -0.23 -0.02 -0.08 -0.04 7.28 6.91 2yqiA12 PHE 24 HE2 0.27 -0.02 -0.03 -0.04 7.38 7.56 2yqiA12 PHE 24 HZ 0.32 -0.01 -0.02 -0.04 7.32 7.56 2yqiA12 ARG 25 H -0.14 0.41 -0.09 -0.55 8.46 8.09 2yqiA12 ARG 25 HA -0.08 -0.05 0.37 -0.75 4.34 3.83 2yqiA12 ARG 25 HB2 -0.16 0.21 0.17 -0.04 1.90 2.08 2yqiA12 ARG 25 HB3 -0.10 0.07 0.00 -0.04 1.80 1.73 2yqiA12 ARG 25 HG2 -0.07 -0.05 -0.06 -0.04 1.67 1.44 2yqiA12 ARG 25 HG3 -0.10 -0.05 -0.02 -0.04 1.67 1.46 2yqiA12 ARG 25 HD2 -0.12 0.05 -0.03 -0.04 3.22 3.09 2yqiA12 ARG 25 HD3 -0.09 -0.05 -0.05 -0.04 3.22 2.99 2yqiA12 PRO 26 HA -0.06 0.05 0.30 -0.51 4.44 4.22 2yqiA12 PRO 26 HB2 -0.09 0.02 -0.02 -0.04 2.28 2.14 2yqiA12 PRO 26 HB3 -0.06 0.01 0.03 -0.04 2.02 1.96 2yqiA12 PRO 26 HG2 -0.08 0.17 0.02 -0.04 2.03 2.09 2yqiA12 PRO 26 HG3 -0.07 0.03 0.05 -0.04 2.03 2.00 2yqiA12 PRO 26 HD2 -0.11 0.01 -0.97 -0.04 3.68 2.57 2yqiA12 PRO 26 HD3 -0.10 0.25 -0.06 -0.04 3.65 3.70 2yqiA12 LYS 27 H -0.12 0.28 -0.33 -0.55 8.42 7.70 2yqiA12 LYS 27 HA -0.07 0.06 0.43 -0.75 4.32 3.98 2yqiA12 LYS 27 HB2 -0.13 0.15 0.14 -0.04 1.87 1.99 2yqiA12 LYS 27 HB3 -0.09 -0.03 0.03 -0.04 1.79 1.66 2yqiA12 LYS 27 HG2 -0.16 -0.02 0.03 -0.04 1.46 1.28 2yqiA12 LYS 27 HG3 -0.19 -0.02 0.06 -0.04 1.46 1.27 2yqiA12 LYS 27 HD2 -0.62 0.04 0.13 -0.04 1.69 1.19 2yqiA12 LYS 27 HD3 -0.38 -0.04 0.03 -0.04 1.68 1.26 2yqiA12 LYS 27 HE2 -0.26 -0.03 0.02 -0.04 2.99 2.67 2yqiA12 LYS 27 HE3 -0.45 0.13 0.06 -0.04 2.99 2.68 2yqiA12 ILE 28 H -0.05 0.49 -0.09 -0.55 8.25 8.06 2yqiA12 ILE 28 HA -0.01 -0.02 0.41 -0.75 4.18 3.82 2yqiA12 ILE 28 HB -0.03 0.17 0.14 -0.04 1.89 2.14 2yqiA12 ILE 28 HG12 0.03 -0.05 0.02 -0.04 1.49 1.46 2yqiA12 ILE 28 HG13 0.01 0.24 0.06 -0.04 1.21 1.47 2yqiA12 ILE 28 HG23 0.00 -0.03 -0.02 -0.04 0.93 0.84 2yqiA12 ILE 28 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.79 2yqiA12 LYS 29 H -0.04 0.46 -0.43 -0.55 8.42 7.85 2yqiA12 LYS 29 HA -0.02 0.03 0.53 -0.75 4.32 4.11 2yqiA12 LYS 29 HB2 -0.04 0.18 0.09 -0.04 1.87 2.06 2yqiA12 LYS 29 HB3 -0.03 -0.06 0.08 -0.04 1.79 1.74 2yqiA12 LYS 29 HG2 -0.03 -0.09 -0.07 -0.04 1.46 1.23 2yqiA12 LYS 29 HG3 -0.05 0.20 -0.13 -0.04 1.46 1.44 2yqiA12 LYS 29 HD2 -0.04 -0.05 -0.09 -0.04 1.69 1.47 2yqiA12 LYS 29 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 2yqiA12 LYS 29 HE2 -0.02 0.02 0.01 -0.04 2.99 2.95 2yqiA12 LYS 29 HE3 -0.03 -0.01 -0.05 -0.04 2.99 2.86 2yqiA12 SER 30 H -0.03 0.29 -0.28 -0.55 8.46 7.89 2yqiA12 SER 30 HA -0.02 0.11 0.75 -0.75 4.49 4.57 2yqiA12 SER 30 HB2 -0.03 -0.06 0.03 -0.04 3.95 3.85 2yqiA12 SER 30 HB3 -0.03 -0.04 0.06 -0.04 3.93 3.87 2yqiA12 THR 31 H -0.02 0.44 0.03 -0.55 8.28 8.18 2yqiA12 THR 31 HA -0.01 0.07 0.60 -0.75 4.39 4.31 2yqiA12 THR 31 HB 0.00 -0.04 -0.06 -0.04 4.32 4.17 2yqiA12 THR 31 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.12 2yqiA12 ASN 32 H -0.01 0.39 -0.01 -0.55 8.53 8.36 2yqiA12 ASN 32 HA -0.00 0.13 0.69 -0.75 4.76 4.83 2yqiA12 ASN 32 HB2 -0.00 0.20 0.18 -0.04 2.88 3.21 2yqiA12 ASN 32 HB3 -0.00 -0.03 -0.03 -0.04 2.79 2.69 2yqiA12 ASN 32 HD21 0.01 -0.04 -0.02 -0.04 7.03 6.94 2yqiA12 ASN 32 HD22 0.01 -0.01 -0.01 -0.04 7.74 7.69 2yqiA12 PRO 33 HA -0.01 0.07 0.40 -0.51 4.44 4.40 2yqiA12 PRO 33 HB2 -0.00 0.01 -0.03 -0.04 2.28 2.21 2yqiA12 PRO 33 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 2yqiA12 PRO 33 HG2 -0.00 -0.01 0.09 -0.04 2.03 2.07 2yqiA12 PRO 33 HG3 -0.00 0.03 0.08 -0.04 2.03 2.10 2yqiA12 PRO 33 HD2 0.00 0.01 0.21 -0.04 3.68 3.86 2yqiA12 PRO 33 HD3 -0.00 0.28 0.23 -0.04 3.65 4.12 2yqiA12 GLY 34 H -0.01 0.18 0.18 -0.55 8.43 8.23 2yqiA12 GLY 34 HA2 -0.01 0.05 0.33 -0.51 4.01 3.87 2yqiA12 GLY 34 HA3 -0.01 -0.02 0.34 -0.51 4.01 3.81 2yqiA12 ILE 35 H -0.01 0.23 -0.40 -0.55 8.25 7.52 2yqiA12 ILE 35 HA -0.00 0.04 0.45 -0.75 4.18 3.92 2yqiA12 ILE 35 HB -0.00 0.08 -0.10 -0.04 1.89 1.82 2yqiA12 ILE 35 HG12 -0.01 -0.09 -0.16 -0.04 1.49 1.20 2yqiA12 ILE 35 HG13 -0.00 -0.06 0.06 -0.04 1.21 1.16 2yqiA12 ILE 35 HG23 -0.01 0.01 -0.09 -0.04 0.93 0.79 2yqiA12 ILE 35 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 2yqiA12 SER 36 H -0.00 0.12 0.21 -0.55 8.46 8.24 2yqiA12 SER 36 HA -0.01 0.19 0.59 -0.75 4.49 4.51 2yqiA12 SER 36 HB2 -0.00 0.16 0.17 -0.04 3.95 4.23 2yqiA12 SER 36 HB3 -0.00 -0.18 0.09 -0.04 3.93 3.79 2yqiA12 ILE 37 H -0.01 0.24 0.17 -0.55 8.25 8.09 2yqiA12 ILE 37 HA -0.02 0.10 0.31 -0.75 4.18 3.82 2yqiA12 ILE 37 HB -0.01 -0.03 0.09 -0.04 1.89 1.90 2yqiA12 ILE 37 HG12 -0.02 0.05 0.05 -0.04 1.49 1.53 2yqiA12 ILE 37 HG13 -0.01 -0.00 0.13 -0.04 1.21 1.28 2yqiA12 ILE 37 HG23 -0.02 0.01 -0.05 -0.04 0.93 0.83 2yqiA12 ILE 37 HD13 -0.01 0.02 0.03 -0.04 0.88 0.88 2yqiA12 GLY 38 H -0.00 0.06 -0.34 -0.55 8.43 7.60 2yqiA12 GLY 38 HA2 0.00 0.09 0.35 -0.51 4.01 3.95 2yqiA12 GLY 38 HA3 0.00 0.05 0.23 -0.51 4.01 3.78 2yqiA12 ASP 39 H -0.00 0.21 -0.27 -0.55 8.40 7.80 2yqiA12 ASP 39 HA 0.01 0.07 0.45 -0.75 4.63 4.40 2yqiA12 ASP 39 HB2 0.00 0.12 0.20 -0.04 2.71 2.99 2yqiA12 ASP 39 HB3 0.01 0.03 -0.01 -0.04 2.70 2.69 2yqiA12 VAL 40 H -0.00 0.40 -0.07 -0.55 8.24 8.02 2yqiA12 VAL 40 HA 0.00 0.00 0.30 -0.75 4.13 3.68 2yqiA12 VAL 40 HB -0.03 0.08 0.02 -0.04 2.12 2.16 2yqiA12 VAL 40 HG13 -0.04 -0.01 -0.09 -0.04 0.97 0.79 2yqiA12 VAL 40 HG23 -0.02 0.01 -0.13 -0.04 0.95 0.77 2yqiA12 ALA 41 H -0.01 0.42 -0.48 -0.55 8.40 7.79 2yqiA12 ALA 41 HA -0.00 -0.03 0.34 -0.75 4.34 3.90 2yqiA12 ALA 41 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2yqiA12 LYS 42 H 0.02 0.51 -0.16 -0.55 8.42 8.24 2yqiA12 LYS 42 HA 0.04 -0.01 0.45 -0.75 4.32 4.05 2yqiA12 LYS 42 HB2 0.02 0.10 0.24 -0.04 1.87 2.19 2yqiA12 LYS 42 HB3 0.03 -0.03 0.10 -0.04 1.79 1.85 2yqiA12 LYS 42 HG2 0.02 -0.03 0.00 -0.04 1.46 1.42 2yqiA12 LYS 42 HG3 0.03 -0.04 0.05 -0.04 1.46 1.46 2yqiA12 LYS 42 HD2 0.02 -0.01 0.03 -0.04 1.69 1.69 2yqiA12 LYS 42 HD3 0.02 0.03 0.03 -0.04 1.68 1.71 2yqiA12 LYS 42 HE2 0.02 -0.01 0.01 -0.04 2.99 2.96 2yqiA12 LYS 42 HE3 0.01 -0.01 0.00 -0.04 2.99 2.95 2yqiA12 LYS 43 H 0.03 0.42 -0.10 -0.55 8.42 8.22 2yqiA12 LYS 43 HA 0.06 0.01 0.39 -0.75 4.32 4.02 2yqiA12 LYS 43 HB2 0.04 0.08 0.13 -0.04 1.87 2.08 2yqiA12 LYS 43 HB3 0.06 -0.01 -0.05 -0.04 1.79 1.75 2yqiA12 LYS 43 HG2 0.04 -0.01 -0.00 -0.04 1.46 1.45 2yqiA12 LYS 43 HG3 0.03 -0.02 -0.03 -0.04 1.46 1.41 2yqiA12 LYS 43 HD2 0.02 -0.00 -0.05 -0.04 1.69 1.62 2yqiA12 LYS 43 HD3 0.02 -0.01 -0.05 -0.04 1.68 1.60 2yqiA12 LYS 43 HE2 0.03 0.02 -0.01 -0.04 2.99 2.99 2yqiA12 LYS 43 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.96 2yqiA12 LEU 44 H 0.05 0.70 0.00 -0.55 8.37 8.58 2yqiA12 LEU 44 HA 0.14 -0.03 0.31 -0.75 4.35 4.01 2yqiA12 LEU 44 HB2 0.05 0.16 0.13 -0.04 1.64 1.94 2yqiA12 LEU 44 HB3 0.05 -0.05 -0.02 -0.04 1.64 1.57 2yqiA12 LEU 44 HG -0.03 0.12 -0.01 -0.04 1.64 1.68 2yqiA12 LEU 44 HD13 -0.16 -0.02 -0.11 -0.04 0.93 0.60 2yqiA12 LEU 44 HD23 -0.12 0.04 0.04 -0.04 0.89 0.81 2yqiA12 GLY 45 H 0.16 0.43 -0.30 -0.55 8.43 8.17 2yqiA12 GLY 45 HA2 0.30 -0.05 0.35 -0.51 4.01 4.09 2yqiA12 GLY 45 HA3 0.14 0.08 0.32 -0.51 4.01 4.04 2yqiA12 GLU 46 H 0.10 0.39 -0.01 -0.55 8.60 8.53 2yqiA12 GLU 46 HA 0.06 -0.03 0.37 -0.75 4.29 3.93 2yqiA12 GLU 46 HB2 0.07 0.16 0.21 -0.04 2.09 2.49 2yqiA12 GLU 46 HB3 0.05 -0.04 -0.02 -0.04 1.99 1.95 2yqiA12 GLU 46 HG2 0.04 -0.01 0.09 -0.04 2.34 2.42 2yqiA12 GLU 46 HG3 0.04 -0.01 0.04 -0.04 2.34 2.36 2yqiA12 MET 47 H 0.15 0.60 -0.25 -0.55 8.47 8.43 2yqiA12 MET 47 HA 0.09 -0.03 0.36 -0.75 4.52 4.18 2yqiA12 MET 47 HB2 0.40 0.14 0.16 -0.04 2.15 2.80 2yqiA12 MET 47 HB3 0.36 -0.07 -0.02 -0.04 2.03 2.27 2yqiA12 MET 47 HG2 0.17 -0.05 -0.05 -0.04 2.63 2.65 2yqiA12 MET 47 HG3 0.15 0.26 -0.16 -0.04 2.56 2.77 2yqiA12 MET 47 HE3 0.30 0.00 -0.05 -0.04 2.10 2.31 2yqiA12 TRP 48 H 0.38 0.66 0.05 -0.55 7.97 8.51 2yqiA12 TRP 48 HA -0.53 -0.07 0.32 -0.75 4.62 3.59 2yqiA12 TRP 48 HB2 0.29 -0.03 0.10 -0.04 3.23 3.54 2yqiA12 TRP 48 HB3 0.05 0.15 0.15 -0.04 3.23 3.55 2yqiA12 TRP 48 HD1 -0.23 0.04 -0.10 -0.04 7.22 6.88 2yqiA12 TRP 48 HE1 -0.10 -0.03 -0.08 -0.04 10.20 9.95 2yqiA12 TRP 48 HE3 -0.83 0.03 0.01 -0.04 7.59 6.75 2yqiA12 TRP 48 HZ2 0.02 -0.04 -0.12 -0.04 7.44 7.27 2yqiA12 TRP 48 HZ3 -0.46 0.03 -0.04 -0.04 7.13 6.62 2yqiA12 TRP 48 HH2 0.03 -0.05 -0.20 -0.04 7.19 6.93 2yqiA12 ASN 49 H 0.09 0.49 -0.25 -0.55 8.53 8.32 2yqiA12 ASN 49 HA -0.27 -0.04 0.40 -0.75 4.76 4.10 2yqiA12 ASN 49 HB2 -0.00 -0.07 0.07 -0.04 2.88 2.85 2yqiA12 ASN 49 HB3 -0.02 0.14 0.15 -0.04 2.79 3.02 2yqiA12 ASN 49 HD21 -0.03 -0.03 0.00 -0.04 7.03 6.93 2yqiA12 ASN 49 HD22 -0.04 -0.04 -0.01 -0.04 7.74 7.60 2yqiA12 ASN 50 H -0.06 0.62 0.01 -0.55 8.53 8.55 2yqiA12 ASN 50 HA -0.08 -0.08 0.38 -0.75 4.76 4.22 2yqiA12 ASN 50 HB2 -0.03 0.17 0.25 -0.04 2.88 3.23 2yqiA12 ASN 50 HB3 -0.04 -0.12 -0.01 -0.04 2.79 2.58 2yqiA12 ASN 50 HD21 0.00 0.61 0.11 -0.04 7.03 7.71 2yqiA12 ASN 50 HD22 0.01 -0.12 -0.02 -0.04 7.74 7.56 2yqiA12 LEU 51 H -0.28 0.43 -0.40 -0.55 8.37 7.58 2yqiA12 LEU 51 HA -0.19 -0.09 0.39 -0.75 4.35 3.71 2yqiA12 LEU 51 HB2 -0.72 0.35 0.09 -0.04 1.64 1.32 2yqiA12 LEU 51 HB3 -0.42 -0.16 -0.01 -0.04 1.64 1.01 2yqiA12 LEU 51 HG -0.40 0.12 -0.06 -0.04 1.64 1.26 2yqiA12 LEU 51 HD13 -1.24 -0.02 -0.08 -0.04 0.93 -0.45 2yqiA12 LEU 51 HD23 -0.12 -0.02 -0.02 -0.04 0.89 0.68 2yqiA12 ASN 52 H -0.16 0.02 0.22 -0.55 8.53 8.07 2yqiA12 ASN 52 HA -0.17 0.35 0.92 -0.75 4.76 5.10 2yqiA12 ASN 52 HB2 -0.08 -0.14 0.12 -0.04 2.88 2.74 2yqiA12 ASN 52 HB3 -0.08 -0.04 0.18 -0.04 2.79 2.80 2yqiA12 ASN 52 HD21 -0.06 -0.12 0.10 -0.04 7.03 6.91 2yqiA12 ASN 52 HD22 -0.05 0.10 0.04 -0.04 7.74 7.79 2yqiA12 ASP 53 H -0.12 0.26 0.19 -0.55 8.40 8.19 2yqiA12 ASP 53 HA -0.12 0.10 0.37 -0.75 4.63 4.22 2yqiA12 ASP 53 HB2 -0.05 -0.03 0.15 -0.04 2.71 2.73 2yqiA12 ASP 53 HB3 -0.04 0.04 0.05 -0.04 2.70 2.70 2yqiA12 SER 54 H -0.06 0.11 -0.19 -0.55 8.46 7.77 2yqiA12 SER 54 HA -0.02 0.08 0.42 -0.75 4.49 4.22 2yqiA12 SER 54 HB2 -0.03 -0.03 0.07 -0.04 3.95 3.91 2yqiA12 SER 54 HB3 -0.02 0.07 -0.00 -0.04 3.93 3.94 2yqiA12 GLU 55 H -0.07 0.17 -0.34 -0.55 8.60 7.81 2yqiA12 GLU 55 HA 0.01 0.11 0.55 -0.75 4.29 4.20 2yqiA12 GLU 55 HB2 -0.13 0.08 0.18 -0.04 2.09 2.18 2yqiA12 GLU 55 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 2yqiA12 GLU 55 HG2 -0.02 0.02 0.01 -0.04 2.34 2.31 2yqiA12 GLU 55 HG3 -0.07 -0.13 0.17 -0.04 2.34 2.27 2yqiA12 LYS 56 H -0.11 0.56 -0.04 -0.55 8.42 8.28 2yqiA12 LYS 56 HA 0.29 0.09 0.54 -0.75 4.32 4.49 2yqiA12 LYS 56 HB2 -0.17 0.05 0.02 -0.04 1.87 1.73 2yqiA12 LYS 56 HB3 0.03 -0.11 0.00 -0.04 1.79 1.66 2yqiA12 LYS 56 HG2 -1.51 -0.02 -0.08 -0.04 1.46 -0.19 2yqiA12 LYS 56 HG3 -0.63 0.03 -0.18 -0.04 1.46 0.64 2yqiA12 LYS 56 HD2 -0.58 -0.06 -0.19 -0.04 1.69 0.82 2yqiA12 LYS 56 HD3 -1.25 -0.11 -0.10 -0.04 1.68 0.18 2yqiA12 LYS 56 HE2 -2.76 -0.03 -0.03 -0.04 2.99 0.13 2yqiA12 LYS 56 HE3 -0.94 0.13 -0.19 -0.04 2.99 1.95 2yqiA12 GLN 57 H 0.00 0.45 -0.25 -0.55 8.47 8.12 2yqiA12 GLN 57 HA 0.04 -0.04 0.40 -0.75 4.36 4.01 2yqiA12 GLN 57 HB2 -0.00 0.31 0.19 -0.04 2.15 2.60 2yqiA12 GLN 57 HB3 0.00 -0.05 0.01 -0.04 2.02 1.95 2yqiA12 GLN 57 HG2 -0.01 0.14 -0.01 -0.04 2.40 2.48 2yqiA12 GLN 57 HG3 -0.01 -0.04 0.02 -0.04 2.39 2.32 2yqiA12 GLN 57 HE21 0.02 0.01 0.01 -0.04 6.97 6.97 2yqiA12 GLN 57 HE22 0.02 -0.01 0.02 -0.04 7.69 7.68 2yqiA12 PRO 58 HA -0.02 0.03 0.43 -0.51 4.44 4.37 2yqiA12 PRO 58 HB2 -0.21 0.03 0.03 -0.04 2.28 2.08 2yqiA12 PRO 58 HB3 -0.07 0.01 0.10 -0.04 2.02 2.01 2yqiA12 PRO 58 HG2 -0.28 0.18 0.00 -0.04 2.03 1.90 2yqiA12 PRO 58 HG3 -0.10 0.03 0.08 -0.04 2.03 2.00 2yqiA12 PRO 58 HD2 0.00 0.03 -0.64 -0.04 3.68 3.03 2yqiA12 PRO 58 HD3 -0.02 0.17 0.11 -0.04 3.65 3.87 2yqiA12 TYR 59 H 0.14 0.38 -0.74 -0.55 8.29 7.52 2yqiA12 TYR 59 HA 0.15 0.13 0.78 -0.75 4.56 4.87 2yqiA12 TYR 59 HB2 0.25 0.06 0.23 -0.04 3.06 3.55 2yqiA12 TYR 59 HB3 0.35 -0.02 0.14 -0.04 2.98 3.41 2yqiA12 TYR 59 HD2 0.13 0.03 0.05 -0.04 7.15 7.33 2yqiA12 TYR 59 HE2 0.20 -0.01 -0.03 -0.04 6.85 6.97 2yqiA12 ILE 60 H 0.21 0.63 0.11 -0.55 8.25 8.65 2yqiA12 ILE 60 HA 0.19 -0.02 0.80 -0.75 4.18 4.40 2yqiA12 ILE 60 HB 0.12 0.11 0.16 -0.04 1.89 2.23 2yqiA12 ILE 60 HG12 0.32 -0.12 0.00 -0.04 1.49 1.65 2yqiA12 ILE 60 HG13 0.31 0.21 -0.01 -0.04 1.21 1.67 2yqiA12 ILE 60 HG23 0.11 -0.02 -0.03 -0.04 0.93 0.94 2yqiA12 ILE 60 HD13 0.14 0.01 -0.07 -0.04 0.88 0.92 2yqiA12 THR 61 H 0.09 0.63 0.18 -0.55 8.28 8.63 2yqiA12 THR 61 HA 0.05 0.05 0.43 -0.75 4.39 4.17 2yqiA12 THR 61 HB 0.03 0.04 0.02 -0.04 4.32 4.36 2yqiA12 THR 61 HG23 0.03 -0.01 0.04 -0.04 1.22 1.24 2yqiA12 LYS 62 H 0.08 0.16 -0.59 -0.55 8.42 7.52 2yqiA12 LYS 62 HA 0.05 0.08 0.42 -0.75 4.32 4.11 2yqiA12 LYS 62 HB2 0.06 0.18 0.10 -0.04 1.87 2.17 2yqiA12 LYS 62 HB3 0.12 0.05 0.01 -0.04 1.79 1.93 2yqiA12 LYS 62 HG2 0.07 -0.04 -0.17 -0.04 1.46 1.27 2yqiA12 LYS 62 HG3 0.05 -0.01 0.04 -0.04 1.46 1.50 2yqiA12 LYS 62 HD2 0.08 0.02 0.01 -0.04 1.69 1.76 2yqiA12 LYS 62 HD3 0.15 0.01 -0.01 -0.04 1.68 1.79 2yqiA12 LYS 62 HE2 0.10 -0.02 -0.07 -0.04 2.99 2.95 2yqiA12 LYS 62 HE3 0.07 -0.02 -0.04 -0.04 2.99 2.96 2yqiA12 ALA 63 H 0.09 0.22 -0.31 -0.55 8.40 7.86 2yqiA12 ALA 63 HA 0.04 0.07 0.44 -0.75 4.34 4.14 2yqiA12 ALA 63 HB3 0.05 0.04 0.13 -0.04 1.41 1.60 2yqiA12 ALA 64 H 0.05 0.34 -0.34 -0.55 8.40 7.91 2yqiA12 ALA 64 HA 0.04 0.01 0.36 -0.75 4.34 3.99 2yqiA12 ALA 64 HB3 0.04 0.08 0.10 -0.04 1.41 1.59 2yqiA12 LYS 65 H 0.04 0.34 -0.36 -0.55 8.42 7.89 2yqiA12 LYS 65 HA 0.03 0.04 0.46 -0.75 4.32 4.09 2yqiA12 LYS 65 HB2 0.03 0.19 0.15 -0.04 1.87 2.19 2yqiA12 LYS 65 HB3 0.03 -0.03 0.03 -0.04 1.79 1.77 2yqiA12 LYS 65 HG2 0.02 -0.01 0.05 -0.04 1.46 1.48 2yqiA12 LYS 65 HG3 0.02 -0.04 0.04 -0.04 1.46 1.44 2yqiA12 LYS 65 HD2 0.03 -0.14 0.04 -0.04 1.69 1.58 2yqiA12 LYS 65 HD3 0.03 0.11 0.22 -0.04 1.68 2.00 2yqiA12 LYS 65 HE2 0.03 0.03 -0.12 -0.04 2.99 2.89 2yqiA12 LYS 65 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.91 2yqiA12 LEU 66 H 0.03 0.31 -0.14 -0.55 8.37 8.02 2yqiA12 LEU 66 HA 0.03 0.01 0.40 -0.75 4.35 4.04 2yqiA12 LEU 66 HB2 0.01 0.19 0.24 -0.04 1.64 2.04 2yqiA12 LEU 66 HB3 -0.01 -0.04 0.03 -0.04 1.64 1.58 2yqiA12 LEU 66 HG 0.03 0.01 0.07 -0.04 1.64 1.70 2yqiA12 LEU 66 HD13 0.01 0.01 0.01 -0.04 0.93 0.92 2yqiA12 LEU 66 HD23 0.01 -0.01 0.05 -0.04 0.89 0.90 2yqiA12 LYS 67 H 0.03 0.48 -0.32 -0.55 8.42 8.06 2yqiA12 LYS 67 HA 0.08 -0.01 0.41 -0.75 4.32 4.04 2yqiA12 LYS 67 HB2 0.03 0.01 0.10 -0.04 1.87 1.97 2yqiA12 LYS 67 HB3 0.04 0.25 0.16 -0.04 1.79 2.20 2yqiA12 LYS 67 HG2 0.09 -0.05 -0.18 -0.04 1.46 1.28 2yqiA12 LYS 67 HG3 0.08 -0.03 0.05 -0.04 1.46 1.51 2yqiA12 LYS 67 HD2 0.04 -0.01 0.01 -0.04 1.69 1.68 2yqiA12 LYS 67 HD3 0.04 0.04 -0.01 -0.04 1.68 1.71 2yqiA12 LYS 67 HE2 0.04 0.00 -0.01 -0.04 2.99 2.98 2yqiA12 LYS 67 HE3 0.06 -0.02 -0.02 -0.04 2.99 2.97 2yqiA12 GLU 68 H 0.04 0.38 -0.21 -0.55 8.60 8.27 2yqiA12 GLU 68 HA 0.04 -0.01 0.38 -0.75 4.29 3.94 2yqiA12 GLU 68 HB2 0.03 0.29 0.22 -0.04 2.09 2.58 2yqiA12 GLU 68 HB3 0.02 -0.04 -0.00 -0.04 1.99 1.93 2yqiA12 GLU 68 HG2 0.03 0.01 0.09 -0.04 2.34 2.43 2yqiA12 GLU 68 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 2yqiA12 LYS 69 H 0.05 0.35 -0.23 -0.55 8.42 8.04 2yqiA12 LYS 69 HA 0.02 0.01 0.44 -0.75 4.32 4.04 2yqiA12 LYS 69 HB2 0.05 0.18 0.17 -0.04 1.87 2.23 2yqiA12 LYS 69 HB3 0.03 -0.05 0.07 -0.04 1.79 1.80 2yqiA12 LYS 69 HG2 0.03 0.03 0.07 -0.04 1.46 1.54 2yqiA12 LYS 69 HG3 0.03 -0.02 0.04 -0.04 1.46 1.47 2yqiA12 LYS 69 HD2 0.02 -0.00 0.02 -0.04 1.69 1.69 2yqiA12 LYS 69 HD3 0.02 -0.02 0.04 -0.04 1.68 1.67 2yqiA12 LYS 69 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 2yqiA12 LYS 69 HE3 0.02 0.01 -0.02 -0.04 2.99 2.96 2yqiA12 TYR 70 H 0.15 0.47 -0.15 -0.55 8.29 8.21 2yqiA12 TYR 70 HA -0.01 0.02 0.42 -0.75 4.56 4.24 2yqiA12 TYR 70 HB2 -0.02 0.04 0.08 -0.04 3.06 3.11 2yqiA12 TYR 70 HB3 -0.01 0.09 0.25 -0.04 2.98 3.26 2yqiA12 TYR 70 HD2 -0.02 0.02 -0.12 -0.04 7.15 6.98 2yqiA12 TYR 70 HE2 -0.01 0.02 -0.27 -0.04 6.85 6.55 2yqiA12 GLU 71 H 0.14 0.67 0.11 -0.55 8.60 8.97 2yqiA12 GLU 71 HA -0.21 -0.02 0.32 -0.75 4.29 3.63 2yqiA12 GLU 71 HB2 0.02 0.12 0.10 -0.04 2.09 2.29 2yqiA12 GLU 71 HB3 -0.01 -0.04 0.02 -0.04 1.99 1.92 2yqiA12 GLU 71 HG2 0.08 -0.05 0.06 -0.04 2.34 2.40 2yqiA12 GLU 71 HG3 0.12 0.11 0.04 -0.04 2.34 2.57 2yqiA12 LYS 72 H -0.04 0.29 -0.84 -0.55 8.42 7.27 2yqiA12 LYS 72 HA -0.04 0.02 0.58 -0.75 4.32 4.12 2yqiA12 LYS 72 HB2 -0.01 0.01 0.11 -0.04 1.87 1.94 2yqiA12 LYS 72 HB3 -0.02 0.19 0.23 -0.04 1.79 2.15 2yqiA12 LYS 72 HG2 -0.02 0.01 -0.16 -0.04 1.46 1.25 2yqiA12 LYS 72 HG3 -0.02 -0.07 0.00 -0.04 1.46 1.34 2yqiA12 LYS 72 HD2 -0.00 -0.03 0.00 -0.04 1.69 1.62 2yqiA12 LYS 72 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 2yqiA12 LYS 72 HE2 0.00 0.07 0.08 -0.04 2.99 3.10 2yqiA12 LYS 72 HE3 -0.00 -0.02 0.01 -0.04 2.99 2.94 2yqiA12 ASP 73 H -0.05 0.60 0.23 -0.55 8.40 8.62 2yqiA12 ASP 73 HA -0.03 -0.03 0.36 -0.75 4.63 4.18 2yqiA12 ASP 73 HB2 -0.02 0.12 0.22 -0.04 2.71 2.99 2yqiA12 ASP 73 HB3 -0.05 0.00 0.03 -0.04 2.70 2.64 2yqiA12 VAL 74 H -0.26 0.64 -0.63 -0.55 8.24 7.44 2yqiA12 VAL 74 HA -0.11 0.04 0.41 -0.75 4.13 3.72 2yqiA12 VAL 74 HB -0.34 0.13 -0.01 -0.04 2.12 1.87 2yqiA12 VAL 74 HG13 -0.12 -0.02 -0.09 -0.04 0.97 0.70 2yqiA12 VAL 74 HG23 -1.39 -0.02 -0.23 -0.04 0.95 -0.73 2yqiA12 ALA 75 H -0.09 0.47 -0.00 -0.55 8.40 8.22 2yqiA12 ALA 75 HA -0.03 0.03 0.55 -0.75 4.34 4.13 2yqiA12 ALA 75 HB3 -0.04 0.02 0.18 -0.04 1.41 1.54 2yqiA12 ASP 76 H -0.02 0.70 -0.00 -0.55 8.40 8.53 2yqiA12 ASP 76 HA 0.00 0.17 0.23 -0.75 4.63 4.28 2yqiA12 ASP 76 HB2 0.01 0.09 -0.00 -0.04 2.71 2.76 2yqiA12 ASP 76 HB3 0.02 -0.05 0.01 -0.04 2.70 2.63 2yqiA12 TYR 77 H 0.10 0.21 -0.98 -0.55 8.29 7.07 2yqiA12 TYR 77 HA -0.02 0.03 0.37 -0.75 4.56 4.19 2yqiA12 TYR 77 HB2 -0.04 0.08 0.14 -0.04 3.06 3.21 2yqiA12 TYR 77 HB3 -0.04 0.28 0.11 -0.04 2.98 3.28 2yqiA12 TYR 77 HD2 -0.02 0.03 0.09 -0.04 7.15 7.21 2yqiA12 TYR 77 HE2 -0.00 -0.04 -0.01 -0.04 6.85 6.76 2yqiA12 LYS 78 H -0.03 0.42 -0.28 -0.55 8.42 7.98 2yqiA12 LYS 78 HA -0.24 0.15 0.88 -0.75 4.32 4.36 2yqiA12 LYS 78 HB2 -0.09 0.06 0.15 -0.04 1.87 1.95 2yqiA12 LYS 78 HB3 -0.12 -0.06 0.03 -0.04 1.79 1.60 2yqiA12 LYS 78 HG2 -0.29 0.02 -0.15 -0.04 1.46 1.00 2yqiA12 LYS 78 HG3 -0.13 -0.04 0.01 -0.04 1.46 1.26 2yqiA12 LYS 78 HD2 -0.18 -0.04 0.02 -0.04 1.69 1.45 2yqiA12 LYS 78 HD3 -0.43 0.09 -0.01 -0.04 1.68 1.28 2yqiA12 LYS 78 HE2 -0.29 0.02 -0.04 -0.04 2.99 2.64 2yqiA12 LYS 78 HE3 -0.13 -0.04 -0.01 -0.04 2.99 2.77 2yqiA12 SER 79 H -0.03 0.58 0.09 -0.55 8.46 8.55 2yqiA12 SER 79 HA -0.03 0.18 0.89 -0.75 4.49 4.77 2yqiA12 SER 79 HB2 -0.03 -0.02 -0.02 -0.04 3.95 3.84 2yqiA12 SER 79 HB3 -0.02 -0.01 0.13 -0.04 3.93 3.98 2yqiA12 LYS 80 H -0.01 0.23 -0.12 -0.55 8.42 7.97 2yqiA12 LYS 80 HA 0.01 0.05 0.53 -0.75 4.32 4.15 2yqiA12 LYS 80 HB2 0.00 -0.02 0.15 -0.04 1.87 1.95 2yqiA12 LYS 80 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 2yqiA12 LYS 80 HG2 0.03 -0.08 0.01 -0.04 1.46 1.37 2yqiA12 LYS 80 HG3 0.03 0.19 0.03 -0.04 1.46 1.67 2yqiA12 LYS 80 HD2 0.01 -0.05 -0.33 -0.04 1.69 1.27 2yqiA12 LYS 80 HD3 0.01 -0.08 -0.03 -0.04 1.68 1.53 2yqiA12 LYS 80 HE2 0.08 -0.12 -0.00 -0.04 2.99 2.91 2yqiA12 LYS 80 HE3 0.12 0.10 0.01 -0.04 2.99 3.18 2yqiA12 GLY 81 H 0.00 0.16 0.17 -0.55 8.43 8.22 2yqiA12 GLY 81 HA2 -0.00 0.03 0.15 -0.51 4.01 3.67 2yqiA12 GLY 81 HA3 -0.00 0.16 0.40 -0.51 4.01 4.06