============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 16 1.000 -7.166 4.590 7.973 -99.200 -91.000 PHE 30 1.000 -6.937 -11.682 5.546 -99.200 -91.000 PHE 33 1.000 -3.949 -13.454 -0.339 -99.200 -91.000 TYR 40 0.840 9.904 -16.907 -16.112 -99.200 -91.000 HIS 60 0.900 5.394 11.686 2.231 -99.200 -91.000 TYR 62 0.840 -0.535 3.051 -1.929 -99.200 -91.000 PHE 68 1.000 -4.501 0.789 1.585 -99.200 -91.000 TYR 82 0.840 -0.606 -14.128 -13.730 -99.200 -91.000 HIS 95 0.900 -14.570 -17.864 1.301 -99.200 -91.000 HIS 105 0.900 -12.473 -2.232 -1.113 -99.200 -91.000 PHE 116 1.000 -8.173 11.903 6.569 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkwA13 GLY 1 HA2 -0.00 -0.11 0.21 -0.51 4.01 3.60 2dkwA13 GLY 1 HA3 -0.00 0.01 0.11 -0.51 4.01 3.61 2dkwA13 SER 2 H -0.00 0.07 0.06 -0.55 8.46 8.04 2dkwA13 SER 2 HA -0.00 0.05 0.53 -0.75 4.49 4.32 2dkwA13 SER 2 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 2dkwA13 SER 2 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 2dkwA13 SER 3 H -0.00 0.11 0.18 -0.55 8.46 8.21 2dkwA13 SER 3 HA -0.01 0.11 0.36 -0.75 4.49 4.20 2dkwA13 SER 3 HB2 -0.01 0.08 -0.00 -0.04 3.95 3.98 2dkwA13 SER 3 HB3 -0.01 0.05 0.13 -0.04 3.93 4.06 2dkwA13 GLY 4 H -0.00 -0.04 -0.11 -0.55 8.43 7.73 2dkwA13 GLY 4 HA2 -0.00 -0.13 0.37 -0.51 4.01 3.73 2dkwA13 GLY 4 HA3 -0.01 0.23 0.62 -0.51 4.01 4.33 2dkwA13 SER 5 H 0.00 0.03 0.15 -0.55 8.46 8.09 2dkwA13 SER 5 HA -0.00 0.21 0.46 -0.75 4.49 4.41 2dkwA13 SER 5 HB2 0.01 -0.10 0.13 -0.04 3.95 3.94 2dkwA13 SER 5 HB3 0.00 0.01 0.14 -0.04 3.93 4.04 2dkwA13 SER 6 H 0.00 0.21 0.11 -0.55 8.46 8.23 2dkwA13 SER 6 HA -0.01 0.18 0.65 -0.75 4.49 4.55 2dkwA13 SER 6 HB2 0.00 0.03 0.22 -0.04 3.95 4.17 2dkwA13 SER 6 HB3 -0.01 0.08 0.10 -0.04 3.93 4.06 2dkwA13 GLY 7 H 0.01 0.07 -0.73 -0.55 8.43 7.24 2dkwA13 GLY 7 HA2 0.05 0.31 0.94 -0.51 4.01 4.80 2dkwA13 GLY 7 HA3 0.03 0.05 0.25 -0.51 4.01 3.83 2dkwA13 ASN 8 H 0.02 0.09 0.07 -0.55 8.53 8.16 2dkwA13 ASN 8 HA 0.03 0.11 0.40 -0.75 4.76 4.55 2dkwA13 ASN 8 HB2 0.02 0.00 0.11 -0.04 2.88 2.98 2dkwA13 ASN 8 HB3 0.03 0.07 0.03 -0.04 2.79 2.88 2dkwA13 ASN 8 HD21 0.01 0.00 0.09 -0.04 7.03 7.09 2dkwA13 ASN 8 HD22 0.01 0.04 0.06 -0.04 7.74 7.81 2dkwA13 THR 9 H 0.02 0.16 -0.12 -0.55 8.28 7.79 2dkwA13 THR 9 HA 0.08 0.04 0.30 -0.75 4.39 4.06 2dkwA13 THR 9 HB -0.04 0.01 -0.05 -0.04 4.32 4.19 2dkwA13 THR 9 HG23 -0.24 0.01 -0.06 -0.04 1.22 0.88 2dkwA13 LEU 10 H 0.02 0.12 -0.55 -0.55 8.37 7.42 2dkwA13 LEU 10 HA 0.03 0.02 0.41 -0.75 4.35 4.06 2dkwA13 LEU 10 HB2 0.03 0.18 0.10 -0.04 1.64 1.91 2dkwA13 LEU 10 HB3 -0.08 0.02 -0.02 -0.04 1.64 1.51 2dkwA13 LEU 10 HG 0.03 0.08 0.03 -0.04 1.64 1.74 2dkwA13 LEU 10 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 2dkwA13 LEU 10 HD23 0.00 -0.01 -0.05 -0.04 0.89 0.80 2dkwA13 ARG 11 H 0.03 0.40 0.01 -0.55 8.46 8.34 2dkwA13 ARG 11 HA 0.01 0.00 0.34 -0.75 4.34 3.94 2dkwA13 ARG 11 HB2 0.04 -0.00 0.14 -0.04 1.90 2.04 2dkwA13 ARG 11 HB3 0.04 0.12 0.16 -0.04 1.80 2.08 2dkwA13 ARG 11 HG2 0.02 -0.02 0.04 -0.04 1.67 1.68 2dkwA13 ARG 11 HG3 0.03 -0.02 0.00 -0.04 1.67 1.64 2dkwA13 ARG 11 HD2 0.02 0.08 -0.55 -0.04 3.22 2.73 2dkwA13 ARG 11 HD3 0.02 -0.02 -0.13 -0.04 3.22 3.05 2dkwA13 GLU 12 H 0.07 0.43 -0.50 -0.55 8.60 8.05 2dkwA13 GLU 12 HA 0.01 0.01 0.42 -0.75 4.29 3.98 2dkwA13 GLU 12 HB2 0.19 0.26 0.18 -0.04 2.09 2.68 2dkwA13 GLU 12 HB3 -0.06 -0.06 0.00 -0.04 1.99 1.82 2dkwA13 GLU 12 HG2 -0.01 -0.01 0.01 -0.04 2.34 2.29 2dkwA13 GLU 12 HG3 0.05 0.02 -0.04 -0.04 2.34 2.33 2dkwA13 LEU 13 H 0.17 0.44 0.12 -0.55 8.37 8.56 2dkwA13 LEU 13 HA 0.17 -0.07 0.42 -0.75 4.35 4.12 2dkwA13 LEU 13 HB2 0.30 -0.05 0.11 -0.04 1.64 1.97 2dkwA13 LEU 13 HB3 0.11 0.13 0.21 -0.04 1.64 2.05 2dkwA13 LEU 13 HG 0.05 0.04 -0.35 -0.04 1.64 1.34 2dkwA13 LEU 13 HD13 0.21 -0.06 -0.10 -0.04 0.93 0.94 2dkwA13 LEU 13 HD23 0.10 0.04 -0.40 -0.04 0.89 0.58 2dkwA13 ARG 14 H 0.02 0.73 -0.07 -0.55 8.46 8.58 2dkwA13 ARG 14 HA -0.03 -0.01 0.32 -0.75 4.34 3.87 2dkwA13 ARG 14 HB2 -0.10 -0.01 -0.01 -0.04 1.90 1.74 2dkwA13 ARG 14 HB3 -0.02 0.08 0.07 -0.04 1.80 1.88 2dkwA13 ARG 14 HG2 -0.02 -0.05 -0.24 -0.04 1.67 1.33 2dkwA13 ARG 14 HG3 -0.05 0.21 -0.04 -0.04 1.67 1.75 2dkwA13 ARG 14 HD2 -0.01 0.04 0.04 -0.04 3.22 3.25 2dkwA13 ARG 14 HD3 -0.16 -0.05 -0.02 -0.04 3.22 2.96 2dkwA13 LEU 15 H 0.01 0.49 -0.21 -0.55 8.37 8.11 2dkwA13 LEU 15 HA -0.01 0.00 0.42 -0.75 4.35 4.01 2dkwA13 LEU 15 HB2 0.02 0.11 0.14 -0.04 1.64 1.87 2dkwA13 LEU 15 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 2dkwA13 LEU 15 HG 0.01 0.21 0.14 -0.04 1.64 1.95 2dkwA13 LEU 15 HD13 0.01 -0.02 -0.00 -0.04 0.93 0.87 2dkwA13 LEU 15 HD23 0.01 -0.02 -0.01 -0.04 0.89 0.83 2dkwA13 PHE 16 H 0.10 0.60 -0.09 -0.55 8.34 8.40 2dkwA13 PHE 16 HA -0.11 -0.01 0.37 -0.75 4.62 4.11 2dkwA13 PHE 16 HB2 -0.15 0.06 0.11 -0.04 3.15 3.12 2dkwA13 PHE 16 HB3 -0.15 0.03 0.30 -0.04 3.06 3.21 2dkwA13 PHE 16 HD2 -0.14 -0.01 0.02 -0.04 7.28 7.12 2dkwA13 PHE 16 HE2 -0.10 -0.01 -0.01 -0.04 7.38 7.23 2dkwA13 PHE 16 HZ -0.08 -0.01 0.01 -0.04 7.32 7.20 2dkwA13 LEU 17 H -0.19 0.57 0.03 -0.55 8.37 8.23 2dkwA13 LEU 17 HA -0.93 -0.06 0.37 -0.75 4.35 2.98 2dkwA13 LEU 17 HB2 -0.38 0.07 0.12 -0.04 1.64 1.41 2dkwA13 LEU 17 HB3 -1.21 -0.06 -0.00 -0.04 1.64 0.32 2dkwA13 LEU 17 HG -0.25 0.20 0.02 -0.04 1.64 1.57 2dkwA13 LEU 17 HD13 -0.30 -0.01 -0.12 -0.04 0.93 0.46 2dkwA13 LEU 17 HD23 -0.87 -0.03 -0.00 -0.04 0.89 -0.06 2dkwA13 ARG 18 H -0.18 0.46 -0.06 -0.55 8.46 8.12 2dkwA13 ARG 18 HA -0.08 -0.07 0.34 -0.75 4.34 3.78 2dkwA13 ARG 18 HB2 -0.05 0.18 0.18 -0.04 1.90 2.17 2dkwA13 ARG 18 HB3 -0.04 0.07 0.08 -0.04 1.80 1.87 2dkwA13 ARG 18 HG2 -0.01 -0.06 -0.00 -0.04 1.67 1.55 2dkwA13 ARG 18 HG3 -0.00 0.06 0.13 -0.04 1.67 1.82 2dkwA13 ARG 18 HD2 0.01 0.01 0.01 -0.04 3.22 3.20 2dkwA13 ARG 18 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.15 2dkwA13 ASP 19 H -0.11 0.65 -0.39 -0.55 8.40 7.99 2dkwA13 ASP 19 HA -0.04 -0.04 0.44 -0.75 4.63 4.23 2dkwA13 ASP 19 HB2 -0.03 0.15 0.16 -0.04 2.71 2.95 2dkwA13 ASP 19 HB3 -0.07 0.07 0.20 -0.04 2.70 2.86 2dkwA13 VAL 20 H -0.28 0.58 0.11 -0.55 8.24 8.11 2dkwA13 VAL 20 HA -0.11 0.02 0.43 -0.75 4.13 3.72 2dkwA13 VAL 20 HB -0.41 0.00 0.24 -0.04 2.12 1.91 2dkwA13 VAL 20 HG13 -0.10 -0.02 -0.15 -0.04 0.97 0.66 2dkwA13 VAL 20 HG23 -0.50 -0.01 -0.00 -0.04 0.95 0.39 2dkwA13 THR 21 H -0.15 0.49 0.04 -0.55 8.28 8.11 2dkwA13 THR 21 HA 0.03 -0.02 0.33 -0.75 4.39 3.97 2dkwA13 THR 21 HB -0.01 0.10 -0.01 -0.04 4.32 4.35 2dkwA13 THR 21 HG23 0.06 -0.02 -0.09 -0.04 1.22 1.13 2dkwA13 LYS 22 H -0.03 0.60 -0.33 -0.55 8.42 8.11 2dkwA13 LYS 22 HA 0.02 -0.06 0.46 -0.75 4.32 3.98 2dkwA13 LYS 22 HB2 -0.01 0.16 0.19 -0.04 1.87 2.17 2dkwA13 LYS 22 HB3 -0.01 0.13 0.17 -0.04 1.79 2.04 2dkwA13 LYS 22 HG2 0.02 -0.10 -0.02 -0.04 1.46 1.32 2dkwA13 LYS 22 HG3 0.01 -0.04 0.03 -0.04 1.46 1.43 2dkwA13 LYS 22 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.59 2dkwA13 LYS 22 HD3 0.00 0.03 -0.02 -0.04 1.68 1.65 2dkwA13 LYS 22 HE2 0.00 0.12 -0.04 -0.04 2.99 3.04 2dkwA13 LYS 22 HE3 0.01 -0.06 -0.12 -0.04 2.99 2.78 2dkwA13 ARG 23 H -0.01 0.65 -0.04 -0.55 8.46 8.51 2dkwA13 ARG 23 HA 0.03 -0.04 0.38 -0.75 4.34 3.95 2dkwA13 ARG 23 HB2 -0.00 0.08 0.20 -0.04 1.90 2.14 2dkwA13 ARG 23 HB3 0.00 0.12 0.17 -0.04 1.80 2.06 2dkwA13 ARG 23 HG2 0.04 -0.04 -0.05 -0.04 1.67 1.59 2dkwA13 ARG 23 HG3 0.03 -0.05 0.12 -0.04 1.67 1.73 2dkwA13 ARG 23 HD2 0.01 0.02 0.02 -0.04 3.22 3.22 2dkwA13 ARG 23 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.17 2dkwA13 LEU 24 H 0.04 0.36 -0.70 -0.55 8.37 7.53 2dkwA13 LEU 24 HA 0.24 0.07 0.75 -0.75 4.35 4.66 2dkwA13 LEU 24 HB2 0.05 0.12 0.13 -0.04 1.64 1.89 2dkwA13 LEU 24 HB3 0.07 -0.08 0.05 -0.04 1.64 1.63 2dkwA13 LEU 24 HG -0.00 0.20 -0.10 -0.04 1.64 1.70 2dkwA13 LEU 24 HD13 -0.10 -0.04 -0.11 -0.04 0.93 0.64 2dkwA13 LEU 24 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.64 2dkwA13 ALA 25 H 0.08 0.56 0.21 -0.55 8.40 8.71 2dkwA13 ALA 25 HA 0.12 0.09 0.37 -0.75 4.34 4.17 2dkwA13 ALA 25 HB3 0.06 -0.03 0.09 -0.04 1.41 1.50 2dkwA13 THR 26 H 0.06 0.73 -0.12 -0.55 8.28 8.39 2dkwA13 THR 26 HA 0.03 0.00 0.34 -0.75 4.39 4.01 2dkwA13 THR 26 HB 0.03 -0.04 0.04 -0.04 4.32 4.31 2dkwA13 THR 26 HG23 0.04 -0.04 -0.12 -0.04 1.22 1.05 2dkwA13 ASP 27 H 0.08 0.26 -0.72 -0.55 8.40 7.47 2dkwA13 ASP 27 HA 0.00 0.07 0.68 -0.75 4.63 4.63 2dkwA13 ASP 27 HB2 0.07 0.19 0.13 -0.04 2.71 3.06 2dkwA13 ASP 27 HB3 0.06 -0.02 0.17 -0.04 2.70 2.87 2dkwA13 LYS 28 H -0.03 0.22 0.19 -0.55 8.42 8.25 2dkwA13 LYS 28 HA -0.03 0.11 0.37 -0.75 4.32 4.01 2dkwA13 LYS 28 HB2 -0.05 -0.01 0.13 -0.04 1.87 1.90 2dkwA13 LYS 28 HB3 -0.06 0.00 0.07 -0.04 1.79 1.77 2dkwA13 LYS 28 HG2 -0.03 -0.00 0.05 -0.04 1.46 1.44 2dkwA13 LYS 28 HG3 -0.03 0.02 0.06 -0.04 1.46 1.47 2dkwA13 LYS 28 HD2 -0.01 0.12 0.07 -0.04 1.69 1.82 2dkwA13 LYS 28 HD3 -0.02 -0.03 0.11 -0.04 1.68 1.69 2dkwA13 LYS 28 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.95 2dkwA13 LYS 28 HE3 -0.01 0.05 0.04 -0.04 2.99 3.04 2dkwA13 ARG 29 H -0.15 0.03 -0.62 -0.55 8.46 7.17 2dkwA13 ARG 29 HA -0.23 0.09 0.47 -0.75 4.34 3.91 2dkwA13 ARG 29 HB2 -0.52 0.00 0.05 -0.04 1.90 1.40 2dkwA13 ARG 29 HB3 -1.02 0.04 -0.02 -0.04 1.80 0.76 2dkwA13 ARG 29 HG2 -0.25 0.03 0.02 -0.04 1.67 1.43 2dkwA13 ARG 29 HG3 -0.22 0.01 0.04 -0.04 1.67 1.46 2dkwA13 ARG 29 HD2 -0.13 -0.02 -0.10 -0.04 3.22 2.94 2dkwA13 ARG 29 HD3 -0.15 -0.05 0.02 -0.04 3.22 3.00 2dkwA13 PHE 30 H -0.08 0.46 -0.15 -0.55 8.34 8.02 2dkwA13 PHE 30 HA 0.34 0.14 0.86 -0.75 4.62 5.21 2dkwA13 PHE 30 HB2 0.10 0.28 0.04 -0.04 3.15 3.53 2dkwA13 PHE 30 HB3 0.20 -0.08 0.12 -0.04 3.06 3.26 2dkwA13 PHE 30 HD2 0.18 0.07 0.01 -0.04 7.28 7.50 2dkwA13 PHE 30 HE2 0.07 0.06 -0.00 -0.04 7.38 7.46 2dkwA13 PHE 30 HZ 0.05 -0.00 -0.08 -0.04 7.32 7.25 2dkwA13 ASN 31 H 0.01 0.20 -0.31 -0.55 8.53 7.89 2dkwA13 ASN 31 HA 0.09 0.14 0.80 -0.75 4.76 5.04 2dkwA13 ASN 31 HB2 0.02 0.01 0.06 -0.04 2.88 2.92 2dkwA13 ASN 31 HB3 0.02 0.24 -0.13 -0.04 2.79 2.87 2dkwA13 ASN 31 HD21 -0.01 0.01 -0.07 -0.04 7.03 6.92 2dkwA13 ASN 31 HD22 -0.03 -0.02 -0.06 -0.04 7.74 7.58 2dkwA13 ILE 32 H -0.15 0.17 -0.09 -0.55 8.25 7.63 2dkwA13 ILE 32 HA -0.13 0.11 0.40 -0.75 4.18 3.80 2dkwA13 ILE 32 HB -0.29 0.03 0.07 -0.04 1.89 1.67 2dkwA13 ILE 32 HG12 -0.95 0.01 0.00 -0.04 1.49 0.52 2dkwA13 ILE 32 HG13 -1.61 0.07 -0.27 -0.04 1.21 -0.64 2dkwA13 ILE 32 HG23 -0.19 0.03 0.06 -0.04 0.93 0.79 2dkwA13 ILE 32 HD13 -0.56 0.01 0.00 -0.04 0.88 0.30 2dkwA13 PHE 33 H -0.20 0.08 -0.45 -0.55 8.34 7.21 2dkwA13 PHE 33 HA 0.03 0.21 0.57 -0.75 4.62 4.67 2dkwA13 PHE 33 HB2 0.05 0.03 -0.04 -0.04 3.15 3.15 2dkwA13 PHE 33 HB3 0.03 0.03 0.08 -0.04 3.06 3.16 2dkwA13 PHE 33 HD2 0.11 0.06 -0.01 -0.04 7.28 7.39 2dkwA13 PHE 33 HE2 0.19 0.10 -0.00 -0.04 7.38 7.62 2dkwA13 PHE 33 HZ 0.11 -0.03 -0.08 -0.04 7.32 7.29 2dkwA13 SER 34 H 0.11 0.20 -0.47 -0.55 8.46 7.75 2dkwA13 SER 34 HA 0.09 -0.37 0.47 -0.75 4.49 3.93 2dkwA13 SER 34 HB2 0.06 -0.11 0.08 -0.04 3.95 3.94 2dkwA13 SER 34 HB3 0.09 0.07 0.23 -0.04 3.93 4.27 2dkwA13 LYS 35 H 0.03 0.27 -0.47 -0.55 8.42 7.70 2dkwA13 LYS 35 HA 0.02 0.13 0.88 -0.75 4.32 4.60 2dkwA13 LYS 35 HB2 -0.00 0.03 -0.03 -0.04 1.87 1.82 2dkwA13 LYS 35 HB3 0.00 0.08 -0.06 -0.04 1.79 1.77 2dkwA13 LYS 35 HG2 0.01 0.00 -0.01 -0.04 1.46 1.42 2dkwA13 LYS 35 HG3 0.02 -0.07 -0.28 -0.04 1.46 1.09 2dkwA13 LYS 35 HD2 -0.00 0.01 -0.06 -0.04 1.69 1.59 2dkwA13 LYS 35 HD3 0.00 0.02 -0.04 -0.04 1.68 1.61 2dkwA13 LYS 35 HE2 0.01 -0.02 -0.07 -0.04 2.99 2.87 2dkwA13 LYS 35 HE3 0.00 -0.01 -0.05 -0.04 2.99 2.90 2dkwA13 PRO 36 HA 0.01 0.02 0.45 -0.51 4.44 4.41 2dkwA13 PRO 36 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 2dkwA13 PRO 36 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2dkwA13 PRO 36 HG2 0.01 0.09 0.14 -0.04 2.03 2.22 2dkwA13 PRO 36 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 2dkwA13 PRO 36 HD2 0.01 0.10 0.17 -0.04 3.68 3.92 2dkwA13 PRO 36 HD3 0.02 0.10 0.16 -0.04 3.65 3.89 2dkwA13 VAL 37 H 0.01 0.23 0.28 -0.55 8.24 8.21 2dkwA13 VAL 37 HA -0.01 0.09 0.43 -0.75 4.13 3.89 2dkwA13 VAL 37 HB -0.00 -0.05 0.10 -0.04 2.12 2.13 2dkwA13 VAL 37 HG13 -0.05 0.01 0.06 -0.04 0.97 0.95 2dkwA13 VAL 37 HG23 0.03 -0.03 -0.02 -0.04 0.95 0.89 2dkwA13 SER 38 H 0.01 -0.10 -0.43 -0.55 8.46 7.39 2dkwA13 SER 38 HA 0.04 0.07 0.35 -0.75 4.49 4.20 2dkwA13 SER 38 HB2 0.00 -0.00 -0.06 -0.04 3.95 3.85 2dkwA13 SER 38 HB3 0.05 -0.08 -0.01 -0.04 3.93 3.84 2dkwA13 ASP 39 H 0.08 -0.01 0.09 -0.55 8.40 8.01 2dkwA13 ASP 39 HA 0.03 0.29 0.90 -0.75 4.63 5.10 2dkwA13 ASP 39 HB2 0.07 -0.09 0.18 -0.04 2.71 2.83 2dkwA13 ASP 39 HB3 0.04 -0.00 0.02 -0.04 2.70 2.72 2dkwA13 TYR 40 H 0.17 0.05 0.13 -0.55 8.29 8.09 2dkwA13 TYR 40 HA 0.01 0.05 0.35 -0.75 4.56 4.22 2dkwA13 TYR 40 HB2 0.03 0.03 0.13 -0.04 3.06 3.21 2dkwA13 TYR 40 HB3 0.03 -0.07 0.02 -0.04 2.98 2.92 2dkwA13 TYR 40 HD2 0.02 0.02 -0.29 -0.04 7.15 6.86 2dkwA13 TYR 40 HE2 0.01 0.06 0.00 -0.04 6.85 6.88 2dkwA13 LEU 41 H -0.44 0.10 0.14 -0.55 8.37 7.62 2dkwA13 LEU 41 HA 0.02 0.07 0.36 -0.75 4.35 4.04 2dkwA13 LEU 41 HB2 -0.20 -0.03 0.18 -0.04 1.64 1.54 2dkwA13 LEU 41 HB3 0.15 0.04 0.14 -0.04 1.64 1.92 2dkwA13 LEU 41 HG -0.03 -0.00 0.04 -0.04 1.64 1.60 2dkwA13 LEU 41 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 2dkwA13 LEU 41 HD23 0.03 0.01 -0.16 -0.04 0.89 0.74 2dkwA13 GLU 42 H 0.07 0.18 0.20 -0.55 8.60 8.49 2dkwA13 GLU 42 HA 0.03 -0.06 0.29 -0.75 4.29 3.79 2dkwA13 GLU 42 HB2 0.04 0.01 -0.24 -0.04 2.09 1.87 2dkwA13 GLU 42 HB3 0.01 0.07 0.16 -0.04 1.99 2.19 2dkwA13 GLU 42 HG2 0.02 -0.00 0.04 -0.04 2.34 2.36 2dkwA13 GLU 42 HG3 0.02 0.00 -0.01 -0.04 2.34 2.30 2dkwA13 VAL 43 H 0.20 0.31 -0.97 -0.55 8.24 7.23 2dkwA13 VAL 43 HA -0.04 0.08 0.21 -0.75 4.13 3.63 2dkwA13 VAL 43 HB -0.34 -0.07 -0.06 -0.04 2.12 1.61 2dkwA13 VAL 43 HG13 0.09 0.02 -0.08 -0.04 0.97 0.95 2dkwA13 VAL 43 HG23 -0.09 -0.00 -0.14 -0.04 0.95 0.67 2dkwA13 ILE 44 H -0.06 -0.11 -0.62 -0.55 8.25 6.90 2dkwA13 ILE 44 HA -0.25 -0.07 0.26 -0.75 4.18 3.36 2dkwA13 ILE 44 HB -0.16 0.06 -0.16 -0.04 1.89 1.60 2dkwA13 ILE 44 HG12 -0.44 0.02 -0.05 -0.04 1.49 0.98 2dkwA13 ILE 44 HG13 -0.60 -0.00 -0.03 -0.04 1.21 0.53 2dkwA13 ILE 44 HG23 -0.39 -0.03 -0.23 -0.04 0.93 0.24 2dkwA13 ILE 44 HD13 -0.09 -0.02 -0.10 -0.04 0.88 0.64 2dkwA13 LYS 45 H -0.01 -0.02 0.14 -0.55 8.42 7.98 2dkwA13 LYS 45 HA 0.01 0.24 0.69 -0.75 4.32 4.50 2dkwA13 LYS 45 HB2 0.06 -0.09 0.13 -0.04 1.87 1.93 2dkwA13 LYS 45 HB3 0.03 0.01 0.05 -0.04 1.79 1.85 2dkwA13 LYS 45 HG2 0.10 0.00 0.04 -0.04 1.46 1.56 2dkwA13 LYS 45 HG3 0.08 -0.03 0.04 -0.04 1.46 1.50 2dkwA13 LYS 45 HD2 0.02 0.07 0.04 -0.04 1.69 1.78 2dkwA13 LYS 45 HD3 0.02 0.02 -0.00 -0.04 1.68 1.68 2dkwA13 LYS 45 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 2dkwA13 LYS 45 HE3 0.02 -0.03 0.01 -0.04 2.99 2.95 2dkwA13 GLU 46 H -0.03 -0.03 -0.02 -0.55 8.60 7.98 2dkwA13 GLU 46 HA -0.01 0.30 0.90 -0.75 4.29 4.72 2dkwA13 GLU 46 HB2 -0.00 0.02 0.07 -0.04 2.09 2.13 2dkwA13 GLU 46 HB3 0.01 0.04 -0.01 -0.04 1.99 1.99 2dkwA13 GLU 46 HG2 0.00 -0.06 0.14 -0.04 2.34 2.38 2dkwA13 GLU 46 HG3 0.02 0.01 0.06 -0.04 2.34 2.39 2dkwA13 PRO 47 HA -0.06 -0.02 0.37 -0.51 4.44 4.22 2dkwA13 PRO 47 HB2 -0.01 -0.03 -0.09 -0.04 2.28 2.11 2dkwA13 PRO 47 HB3 -0.04 0.03 -0.02 -0.04 2.02 1.95 2dkwA13 PRO 47 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.02 2dkwA13 PRO 47 HG3 -0.01 0.12 -0.02 -0.04 2.03 2.08 2dkwA13 PRO 47 HD2 -0.01 0.14 0.12 -0.04 3.68 3.89 2dkwA13 PRO 47 HD3 -0.03 0.27 -0.58 -0.04 3.65 3.27 2dkwA13 MET 48 H -0.02 0.19 0.10 -0.55 8.47 8.20 2dkwA13 MET 48 HA 0.01 0.04 0.59 -0.75 4.52 4.41 2dkwA13 MET 48 HB2 -0.00 0.13 -0.25 -0.04 2.15 1.99 2dkwA13 MET 48 HB3 -0.01 -0.02 -0.10 -0.04 2.03 1.86 2dkwA13 MET 48 HG2 -0.02 0.12 -0.01 -0.04 2.63 2.67 2dkwA13 MET 48 HG3 -0.01 -0.06 -0.32 -0.04 2.56 2.12 2dkwA13 MET 48 HE3 0.03 0.07 0.05 -0.04 2.10 2.21 2dkwA13 ASP 49 H 0.03 0.15 0.14 -0.55 8.40 8.18 2dkwA13 ASP 49 HA 0.06 0.28 0.77 -0.75 4.63 4.99 2dkwA13 ASP 49 HB2 0.06 0.02 0.12 -0.04 2.71 2.87 2dkwA13 ASP 49 HB3 0.06 0.22 -0.14 -0.04 2.70 2.80 2dkwA13 LEU 50 H 0.08 0.35 -0.01 -0.55 8.37 8.24 2dkwA13 LEU 50 HA 0.04 0.04 0.36 -0.75 4.35 4.04 2dkwA13 LEU 50 HB2 0.09 0.02 0.10 -0.04 1.64 1.81 2dkwA13 LEU 50 HB3 0.06 0.02 0.08 -0.04 1.64 1.76 2dkwA13 LEU 50 HG 0.09 -0.04 -0.04 -0.04 1.64 1.62 2dkwA13 LEU 50 HD13 0.18 -0.05 0.03 -0.04 0.93 1.05 2dkwA13 LEU 50 HD23 -0.00 -0.01 0.01 -0.04 0.89 0.85 2dkwA13 SER 51 H 0.06 0.22 -0.31 -0.55 8.46 7.88 2dkwA13 SER 51 HA 0.05 0.09 0.42 -0.75 4.49 4.29 2dkwA13 SER 51 HB2 0.04 0.14 0.13 -0.04 3.95 4.22 2dkwA13 SER 51 HB3 0.04 -0.03 0.15 -0.04 3.93 4.04 2dkwA13 THR 52 H 0.05 0.17 -0.06 -0.55 8.28 7.89 2dkwA13 THR 52 HA 0.05 0.06 0.37 -0.75 4.39 4.12 2dkwA13 THR 52 HB 0.04 0.00 0.11 -0.04 4.32 4.43 2dkwA13 THR 52 HG23 0.07 0.03 -0.04 -0.04 1.22 1.24 2dkwA13 VAL 53 H 0.09 0.26 -0.58 -0.55 8.24 7.46 2dkwA13 VAL 53 HA 0.31 0.04 0.40 -0.75 4.13 4.13 2dkwA13 VAL 53 HB 0.09 0.13 0.12 -0.04 2.12 2.41 2dkwA13 VAL 53 HG13 0.17 -0.02 -0.15 -0.04 0.97 0.92 2dkwA13 VAL 53 HG23 0.02 -0.02 -0.13 -0.04 0.95 0.79 2dkwA13 ILE 54 H 0.09 0.64 0.01 -0.55 8.25 8.44 2dkwA13 ILE 54 HA 0.05 -0.03 0.36 -0.75 4.18 3.81 2dkwA13 ILE 54 HB 0.05 0.12 0.16 -0.04 1.89 2.18 2dkwA13 ILE 54 HG12 0.03 -0.06 0.01 -0.04 1.49 1.43 2dkwA13 ILE 54 HG13 0.05 0.21 0.11 -0.04 1.21 1.54 2dkwA13 ILE 54 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.82 2dkwA13 ILE 54 HD13 0.04 -0.01 -0.05 -0.04 0.88 0.82 2dkwA13 THR 55 H 0.07 0.40 -0.36 -0.55 8.28 7.85 2dkwA13 THR 55 HA 0.05 0.07 0.45 -0.75 4.39 4.19 2dkwA13 THR 55 HB 0.05 0.03 0.10 -0.04 4.32 4.45 2dkwA13 THR 55 HG23 0.03 -0.01 -0.12 -0.04 1.22 1.08 2dkwA13 LYS 56 H 0.09 0.64 0.02 -0.55 8.42 8.61 2dkwA13 LYS 56 HA 0.00 0.03 0.31 -0.75 4.32 3.91 2dkwA13 LYS 56 HB2 0.25 0.14 0.23 -0.04 1.87 2.45 2dkwA13 LYS 56 HB3 -0.27 -0.14 -0.03 -0.04 1.79 1.30 2dkwA13 LYS 56 HG2 -0.09 -0.03 0.04 -0.04 1.46 1.34 2dkwA13 LYS 56 HG3 0.02 0.14 0.12 -0.04 1.46 1.70 2dkwA13 LYS 56 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 2dkwA13 LYS 56 HD3 0.12 -0.03 -0.08 -0.04 1.68 1.64 2dkwA13 LYS 56 HE2 -1.04 -0.07 -0.09 -0.04 2.99 1.75 2dkwA13 LYS 56 HE3 -0.27 0.01 -0.04 -0.04 2.99 2.66 2dkwA13 ILE 57 H 0.19 0.52 -0.51 -0.55 8.25 7.90 2dkwA13 ILE 57 HA 0.17 -0.12 0.45 -0.75 4.18 3.93 2dkwA13 ILE 57 HB 0.05 0.25 0.14 -0.04 1.89 2.29 2dkwA13 ILE 57 HG12 0.01 -0.11 0.02 -0.04 1.49 1.37 2dkwA13 ILE 57 HG13 0.30 0.13 0.05 -0.04 1.21 1.65 2dkwA13 ILE 57 HG23 -0.03 -0.04 0.07 -0.04 0.93 0.90 2dkwA13 ILE 57 HD13 -0.07 -0.03 -0.20 -0.04 0.88 0.54 2dkwA13 ASP 58 H 0.06 0.46 -0.04 -0.55 8.40 8.33 2dkwA13 ASP 58 HA 0.04 0.03 0.54 -0.75 4.63 4.49 2dkwA13 ASP 58 HB2 0.03 0.02 0.16 -0.04 2.71 2.89 2dkwA13 ASP 58 HB3 0.04 0.05 0.08 -0.04 2.70 2.82 2dkwA13 LYS 59 H 0.06 0.29 -0.80 -0.55 8.42 7.42 2dkwA13 LYS 59 HA 0.08 0.15 0.77 -0.75 4.32 4.56 2dkwA13 LYS 59 HB2 0.02 0.01 0.01 -0.04 1.87 1.87 2dkwA13 LYS 59 HB3 0.02 -0.03 0.07 -0.04 1.79 1.81 2dkwA13 LYS 59 HG2 0.04 0.06 -0.31 -0.04 1.46 1.20 2dkwA13 LYS 59 HG3 0.02 -0.07 -0.15 -0.04 1.46 1.22 2dkwA13 LYS 59 HD2 0.02 -0.02 -0.00 -0.04 1.69 1.65 2dkwA13 LYS 59 HD3 0.04 0.11 -0.07 -0.04 1.68 1.71 2dkwA13 LYS 59 HE2 0.02 -0.03 -0.10 -0.04 2.99 2.84 2dkwA13 LYS 59 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 2dkwA13 HIS 60 H 0.08 0.29 -0.28 -0.55 8.41 7.95 2dkwA13 HIS 60 HA 0.02 0.01 0.27 -0.75 4.63 4.17 2dkwA13 HIS 60 HB2 -0.00 0.19 -0.34 -0.04 3.26 3.06 2dkwA13 HIS 60 HB3 -0.00 -0.04 0.22 -0.04 3.20 3.34 2dkwA13 HIS 60 HD2 0.01 0.09 -0.18 -0.04 6.97 6.85 2dkwA13 HIS 60 HE1 0.01 -0.05 0.01 -0.04 7.75 7.68 2dkwA13 ASN 61 H -0.02 0.28 -0.01 -0.55 8.53 8.24 2dkwA13 ASN 61 HA -0.08 0.22 0.78 -0.75 4.76 4.93 2dkwA13 ASN 61 HB2 -0.26 0.01 -0.01 -0.04 2.88 2.59 2dkwA13 ASN 61 HB3 -0.45 -0.05 -0.08 -0.04 2.79 2.17 2dkwA13 ASN 61 HD21 -0.01 -0.05 -0.64 -0.04 7.03 6.28 2dkwA13 ASN 61 HD22 -0.02 -0.00 -0.12 -0.04 7.74 7.55 2dkwA13 TYR 62 H -0.01 0.11 -0.04 -0.55 8.29 7.79 2dkwA13 TYR 62 HA 0.05 0.11 0.68 -0.75 4.56 4.65 2dkwA13 TYR 62 HB2 0.02 0.01 0.07 -0.04 3.06 3.13 2dkwA13 TYR 62 HB3 0.09 -0.02 -0.12 -0.04 2.98 2.88 2dkwA13 TYR 62 HD2 0.09 -0.02 -0.23 -0.04 7.15 6.95 2dkwA13 TYR 62 HE2 0.07 0.12 0.05 -0.04 6.85 7.05 2dkwA13 LEU 63 H 0.11 0.21 0.12 -0.55 8.37 8.26 2dkwA13 LEU 63 HA 0.04 0.20 0.73 -0.75 4.35 4.57 2dkwA13 LEU 63 HB2 0.03 0.02 0.04 -0.04 1.64 1.69 2dkwA13 LEU 63 HB3 0.04 0.12 -0.08 -0.04 1.64 1.67 2dkwA13 LEU 63 HG 0.05 -0.10 -0.13 -0.04 1.64 1.42 2dkwA13 LEU 63 HD13 0.01 -0.05 -0.18 -0.04 0.93 0.67 2dkwA13 LEU 63 HD23 0.02 0.02 -0.02 -0.04 0.89 0.87 2dkwA13 THR 64 H 0.14 0.08 0.01 -0.55 8.28 7.96 2dkwA13 THR 64 HA 0.07 0.23 0.88 -0.75 4.39 4.81 2dkwA13 THR 64 HB 0.07 -0.18 0.02 -0.04 4.32 4.19 2dkwA13 THR 64 HG23 0.02 0.09 -0.16 -0.04 1.22 1.13 2dkwA13 ALA 65 H 0.12 0.26 0.13 -0.55 8.40 8.36 2dkwA13 ALA 65 HA 0.13 0.12 0.37 -0.75 4.34 4.21 2dkwA13 ALA 65 HB3 0.18 0.05 0.08 -0.04 1.41 1.68 2dkwA13 LYS 66 H 0.09 0.09 -0.24 -0.55 8.42 7.80 2dkwA13 LYS 66 HA 0.04 0.14 0.50 -0.75 4.32 4.25 2dkwA13 LYS 66 HB2 0.05 0.05 0.06 -0.04 1.87 1.99 2dkwA13 LYS 66 HB3 0.05 -0.00 0.02 -0.04 1.79 1.82 2dkwA13 LYS 66 HG2 0.04 -0.02 -0.11 -0.04 1.46 1.33 2dkwA13 LYS 66 HG3 0.04 0.04 0.02 -0.04 1.46 1.52 2dkwA13 LYS 66 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 2dkwA13 LYS 66 HD3 0.04 0.00 -0.07 -0.04 1.68 1.61 2dkwA13 LYS 66 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 2dkwA13 LYS 66 HE3 0.03 0.04 -0.03 -0.04 2.99 2.98 2dkwA13 ASP 67 H 0.10 0.06 -0.26 -0.55 8.40 7.75 2dkwA13 ASP 67 HA 0.09 0.12 0.40 -0.75 4.63 4.49 2dkwA13 ASP 67 HB2 0.17 -0.06 0.13 -0.04 2.71 2.91 2dkwA13 ASP 67 HB3 0.21 0.08 0.09 -0.04 2.70 3.04 2dkwA13 PHE 68 H 0.14 0.11 -0.82 -0.55 8.34 7.23 2dkwA13 PHE 68 HA -0.67 0.17 0.66 -0.75 4.62 4.02 2dkwA13 PHE 68 HB2 -0.51 0.00 -0.02 -0.04 3.15 2.58 2dkwA13 PHE 68 HB3 -0.18 0.09 0.13 -0.04 3.06 3.06 2dkwA13 PHE 68 HD2 -0.58 0.05 -0.01 -0.04 7.28 6.70 2dkwA13 PHE 68 HE2 -0.26 0.01 -0.09 -0.04 7.38 6.99 2dkwA13 PHE 68 HZ -0.23 0.00 -0.06 -0.04 7.32 6.99 2dkwA13 LEU 69 H -0.05 0.47 0.09 -0.55 8.37 8.35 2dkwA13 LEU 69 HA -0.79 0.03 0.37 -0.75 4.35 3.20 2dkwA13 LEU 69 HB2 -0.18 0.07 0.19 -0.04 1.64 1.68 2dkwA13 LEU 69 HB3 -0.52 0.01 -0.01 -0.04 1.64 1.08 2dkwA13 LEU 69 HG 0.01 0.02 0.07 -0.04 1.64 1.70 2dkwA13 LEU 69 HD13 -0.32 0.01 -0.01 -0.04 0.93 0.57 2dkwA13 LEU 69 HD23 -0.46 -0.01 -0.05 -0.04 0.89 0.34 2dkwA13 LYS 70 H -0.11 0.39 -0.34 -0.55 8.42 7.80 2dkwA13 LYS 70 HA -0.03 0.03 0.32 -0.75 4.32 3.89 2dkwA13 LYS 70 HB2 0.00 -0.00 0.00 -0.04 1.87 1.83 2dkwA13 LYS 70 HB3 0.00 0.14 0.08 -0.04 1.79 1.98 2dkwA13 LYS 70 HG2 0.01 0.03 -0.27 -0.04 1.46 1.19 2dkwA13 LYS 70 HG3 0.02 0.01 -0.26 -0.04 1.46 1.20 2dkwA13 LYS 70 HD2 0.05 -0.05 -0.00 -0.04 1.69 1.64 2dkwA13 LYS 70 HD3 0.10 0.11 0.09 -0.04 1.68 1.93 2dkwA13 LYS 70 HE2 0.02 -0.02 -0.06 -0.04 2.99 2.89 2dkwA13 LYS 70 HE3 0.04 -0.01 -0.03 -0.04 2.99 2.94 2dkwA13 ASP 71 H -0.15 0.33 -0.44 -0.55 8.40 7.59 2dkwA13 ASP 71 HA -0.04 0.06 0.39 -0.75 4.63 4.29 2dkwA13 ASP 71 HB2 -0.15 0.22 0.12 -0.04 2.71 2.87 2dkwA13 ASP 71 HB3 -0.03 -0.06 -0.06 -0.04 2.70 2.51 2dkwA13 ILE 72 H -0.37 0.36 -0.33 -0.55 8.25 7.36 2dkwA13 ILE 72 HA -0.22 0.03 0.43 -0.75 4.18 3.66 2dkwA13 ILE 72 HB -0.35 0.17 0.15 -0.04 1.89 1.83 2dkwA13 ILE 72 HG12 -0.84 0.07 -0.02 -0.04 1.49 0.66 2dkwA13 ILE 72 HG13 -0.96 -0.06 -0.03 -0.04 1.21 0.11 2dkwA13 ILE 72 HG23 -0.22 -0.02 -0.05 -0.04 0.93 0.60 2dkwA13 ILE 72 HD13 -0.29 -0.01 -0.06 -0.04 0.88 0.48 2dkwA13 ASP 73 H -0.12 0.49 -0.19 -0.55 8.40 8.04 2dkwA13 ASP 73 HA -0.07 0.04 0.46 -0.75 4.63 4.30 2dkwA13 ASP 73 HB2 0.04 -0.00 0.08 -0.04 2.71 2.78 2dkwA13 ASP 73 HB3 -0.02 0.14 0.05 -0.04 2.70 2.82 2dkwA13 LEU 74 H -0.07 0.29 -0.56 -0.55 8.37 7.49 2dkwA13 LEU 74 HA -0.03 0.07 0.59 -0.75 4.35 4.22 2dkwA13 LEU 74 HB2 -0.02 0.02 0.06 -0.04 1.64 1.66 2dkwA13 LEU 74 HB3 -0.03 0.23 0.11 -0.04 1.64 1.90 2dkwA13 LEU 74 HG -0.02 0.00 -0.18 -0.04 1.64 1.41 2dkwA13 LEU 74 HD13 0.00 -0.04 0.09 -0.04 0.93 0.94 2dkwA13 LEU 74 HD23 -0.00 0.02 -0.09 -0.04 0.89 0.77 2dkwA13 ILE 75 H -0.09 0.30 -0.27 -0.55 8.25 7.64 2dkwA13 ILE 75 HA -0.02 0.15 0.45 -0.75 4.18 4.00 2dkwA13 ILE 75 HB -0.16 0.16 0.10 -0.04 1.89 1.94 2dkwA13 ILE 75 HG12 -0.01 0.19 -0.38 -0.04 1.49 1.25 2dkwA13 ILE 75 HG13 -0.07 0.19 -0.01 -0.04 1.21 1.28 2dkwA13 ILE 75 HG23 -0.07 0.01 -0.04 -0.04 0.93 0.79 2dkwA13 ILE 75 HD13 -0.06 -0.04 -0.21 -0.04 0.88 0.53 2dkwA13 CYS 76 H -0.12 0.25 -0.41 -0.55 8.50 7.67 2dkwA13 CYS 76 HA -0.16 0.08 0.43 -0.75 4.58 4.19 2dkwA13 CYS 76 HB2 -0.18 0.01 0.02 -0.04 2.97 2.78 2dkwA13 CYS 76 HB3 -0.09 0.13 0.02 -0.04 2.97 2.99 2dkwA13 SER 77 H -0.03 0.22 -0.44 -0.55 8.46 7.66 2dkwA13 SER 77 HA 0.01 0.06 0.47 -0.75 4.49 4.28 2dkwA13 SER 77 HB2 -0.00 0.08 0.18 -0.04 3.95 4.16 2dkwA13 SER 77 HB3 0.02 0.13 0.27 -0.04 3.93 4.30 2dkwA13 ASN 78 H 0.03 0.48 0.07 -0.55 8.53 8.57 2dkwA13 ASN 78 HA 0.20 -0.06 0.41 -0.75 4.76 4.55 2dkwA13 ASN 78 HB2 -0.11 -0.04 0.01 -0.04 2.88 2.70 2dkwA13 ASN 78 HB3 -0.08 -0.01 0.11 -0.04 2.79 2.77 2dkwA13 ASN 78 HD21 -0.06 0.11 0.11 -0.04 7.03 7.15 2dkwA13 ASN 78 HD22 -0.02 0.00 0.03 -0.04 7.74 7.72 2dkwA13 ALA 79 H 0.06 0.22 -0.64 -0.55 8.40 7.50 2dkwA13 ALA 79 HA 0.16 0.01 0.40 -0.75 4.34 4.15 2dkwA13 ALA 79 HB3 0.28 0.00 0.12 -0.04 1.41 1.77 2dkwA13 LEU 80 H 0.09 0.31 -0.66 -0.55 8.37 7.56 2dkwA13 LEU 80 HA 0.09 0.16 0.89 -0.75 4.35 4.73 2dkwA13 LEU 80 HB2 0.04 -0.01 0.29 -0.04 1.64 1.92 2dkwA13 LEU 80 HB3 0.04 -0.04 0.04 -0.04 1.64 1.64 2dkwA13 LEU 80 HG 0.06 0.00 -0.15 -0.04 1.64 1.51 2dkwA13 LEU 80 HD13 0.00 -0.03 0.02 -0.04 0.93 0.88 2dkwA13 LEU 80 HD23 0.07 0.02 0.01 -0.04 0.89 0.95 2dkwA13 GLU 81 H 0.06 0.31 0.22 -0.55 8.60 8.65 2dkwA13 GLU 81 HA 0.01 0.02 0.34 -0.75 4.29 3.90 2dkwA13 GLU 81 HB2 0.05 0.01 0.16 -0.04 2.09 2.27 2dkwA13 GLU 81 HB3 0.12 -0.15 0.10 -0.04 1.99 2.01 2dkwA13 GLU 81 HG2 -0.09 0.04 -0.12 -0.04 2.34 2.13 2dkwA13 GLU 81 HG3 -0.02 -0.01 0.03 -0.04 2.34 2.30 2dkwA13 TYR 82 H 0.28 0.05 -0.09 -0.55 8.29 7.97 2dkwA13 TYR 82 HA 0.01 -0.04 0.33 -0.75 4.56 4.11 2dkwA13 TYR 82 HB2 0.02 0.28 0.16 -0.04 3.06 3.49 2dkwA13 TYR 82 HB3 0.02 -0.06 -0.08 -0.04 2.98 2.83 2dkwA13 TYR 82 HD2 0.01 -0.01 0.01 -0.04 7.15 7.12 2dkwA13 TYR 82 HE2 -0.01 -0.00 -0.05 -0.04 6.85 6.75 2dkwA13 ASN 83 H 0.15 0.01 -0.65 -0.55 8.53 7.49 2dkwA13 ASN 83 HA 0.09 -0.12 0.28 -0.75 4.76 4.26 2dkwA13 ASN 83 HB2 0.10 0.09 -0.13 -0.04 2.88 2.90 2dkwA13 ASN 83 HB3 0.07 0.05 0.05 -0.04 2.79 2.92 2dkwA13 ASN 83 HD21 0.08 0.07 0.06 -0.04 7.03 7.20 2dkwA13 ASN 83 HD22 0.05 -0.17 0.04 -0.04 7.74 7.61 2dkwA13 PRO 84 HA 0.02 0.10 0.50 -0.51 4.44 4.56 2dkwA13 PRO 84 HB2 0.02 -0.15 -0.01 -0.04 2.28 2.10 2dkwA13 PRO 84 HB3 0.03 0.05 0.13 -0.04 2.02 2.19 2dkwA13 PRO 84 HG2 0.03 -0.05 0.02 -0.04 2.03 1.99 2dkwA13 PRO 84 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 2dkwA13 PRO 84 HD2 0.05 0.08 0.20 -0.04 3.68 3.96 2dkwA13 PRO 84 HD3 0.06 0.13 0.15 -0.04 3.65 3.95 2dkwA13 ASP 85 H 0.01 0.07 0.22 -0.55 8.40 8.16 2dkwA13 ASP 85 HA 0.02 0.26 0.93 -0.75 4.63 5.08 2dkwA13 ASP 85 HB2 0.01 0.13 -0.01 -0.04 2.71 2.80 2dkwA13 ASP 85 HB3 0.00 -0.03 0.03 -0.04 2.70 2.66 2dkwA13 LYS 86 H 0.01 0.00 0.08 -0.55 8.42 7.96 2dkwA13 LYS 86 HA 0.01 0.20 0.67 -0.75 4.32 4.45 2dkwA13 LYS 86 HB2 0.01 -0.02 0.13 -0.04 1.87 1.94 2dkwA13 LYS 86 HB3 0.01 0.01 0.16 -0.04 1.79 1.92 2dkwA13 LYS 86 HG2 0.01 -0.00 0.09 -0.04 1.46 1.51 2dkwA13 LYS 86 HG3 0.01 0.01 0.16 -0.04 1.46 1.59 2dkwA13 LYS 86 HD2 0.00 -0.00 0.03 -0.04 1.69 1.68 2dkwA13 LYS 86 HD3 0.00 0.05 0.02 -0.04 1.68 1.72 2dkwA13 LYS 86 HE2 0.00 -0.02 0.00 -0.04 2.99 2.93 2dkwA13 LYS 86 HE3 0.00 -0.00 0.03 -0.04 2.99 2.98 2dkwA13 ASP 87 H 0.01 0.29 -0.80 -0.55 8.40 7.36 2dkwA13 ASP 87 HA 0.01 0.20 0.68 -0.75 4.63 4.77 2dkwA13 ASP 87 HB2 0.01 -0.06 0.03 -0.04 2.71 2.65 2dkwA13 ASP 87 HB3 0.01 0.10 -0.20 -0.04 2.70 2.57 2dkwA13 PRO 88 HA 0.01 0.16 0.47 -0.51 4.44 4.56 2dkwA13 PRO 88 HB2 0.01 0.05 0.00 -0.04 2.28 2.29 2dkwA13 PRO 88 HB3 0.01 0.08 0.10 -0.04 2.02 2.17 2dkwA13 PRO 88 HG2 0.00 -0.06 0.16 -0.04 2.03 2.10 2dkwA13 PRO 88 HG3 0.00 0.11 0.10 -0.04 2.03 2.20 2dkwA13 PRO 88 HD2 0.01 0.12 0.25 -0.04 3.68 4.01 2dkwA13 PRO 88 HD3 0.01 0.22 0.16 -0.04 3.65 3.99 2dkwA13 GLY 89 H 0.01 0.19 0.01 -0.55 8.43 8.08 2dkwA13 GLY 89 HA2 0.01 0.05 0.35 -0.51 4.01 3.90 2dkwA13 GLY 89 HA3 0.00 0.09 0.28 -0.51 4.01 3.88 2dkwA13 ASP 90 H 0.02 0.11 -0.79 -0.55 8.40 7.19 2dkwA13 ASP 90 HA 0.03 0.00 0.31 -0.75 4.63 4.22 2dkwA13 ASP 90 HB2 0.03 0.07 0.06 -0.04 2.71 2.82 2dkwA13 ASP 90 HB3 0.02 0.14 0.08 -0.04 2.70 2.90 2dkwA13 LYS 91 H 0.03 0.65 -0.21 -0.55 8.42 8.34 2dkwA13 LYS 91 HA 0.04 0.01 0.35 -0.75 4.32 3.98 2dkwA13 LYS 91 HB2 0.02 0.01 0.09 -0.04 1.87 1.95 2dkwA13 LYS 91 HB3 0.04 -0.04 0.02 -0.04 1.79 1.76 2dkwA13 LYS 91 HG2 0.02 0.03 0.15 -0.04 1.46 1.62 2dkwA13 LYS 91 HG3 0.02 -0.05 0.08 -0.04 1.46 1.47 2dkwA13 LYS 91 HD2 0.03 -0.00 0.07 -0.04 1.69 1.74 2dkwA13 LYS 91 HD3 0.02 0.00 0.04 -0.04 1.68 1.70 2dkwA13 LYS 91 HE2 0.02 -0.01 0.02 -0.04 2.99 2.97 2dkwA13 LYS 91 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 2dkwA13 ILE 92 H 0.03 0.44 -0.22 -0.55 8.25 7.96 2dkwA13 ILE 92 HA 0.05 0.04 0.53 -0.75 4.18 4.04 2dkwA13 ILE 92 HB 0.01 0.05 0.26 -0.04 1.89 2.18 2dkwA13 ILE 92 HG12 -0.01 -0.01 0.06 -0.04 1.49 1.49 2dkwA13 ILE 92 HG13 0.01 -0.01 0.02 -0.04 1.21 1.18 2dkwA13 ILE 92 HG23 0.01 -0.00 -0.07 -0.04 0.93 0.82 2dkwA13 ILE 92 HD13 0.01 -0.01 0.07 -0.04 0.88 0.90 2dkwA13 ILE 93 H 0.04 0.25 0.09 -0.55 8.25 8.08 2dkwA13 ILE 93 HA 0.11 -0.04 0.37 -0.75 4.18 3.87 2dkwA13 ILE 93 HB 0.06 0.05 0.13 -0.04 1.89 2.09 2dkwA13 ILE 93 HG12 -0.06 -0.01 0.06 -0.04 1.49 1.45 2dkwA13 ILE 93 HG13 -0.00 -0.07 0.11 -0.04 1.21 1.20 2dkwA13 ILE 93 HG23 0.15 0.01 -0.03 -0.04 0.93 1.01 2dkwA13 ILE 93 HD13 -0.00 0.01 -0.04 -0.04 0.88 0.80 2dkwA13 ARG 94 H 0.08 0.67 -0.21 -0.55 8.46 8.45 2dkwA13 ARG 94 HA 0.08 -0.00 0.33 -0.75 4.34 3.99 2dkwA13 ARG 94 HB2 0.05 0.05 0.04 -0.04 1.90 2.00 2dkwA13 ARG 94 HB3 0.07 0.11 0.06 -0.04 1.80 2.00 2dkwA13 ARG 94 HG2 0.02 -0.05 0.03 -0.04 1.67 1.64 2dkwA13 ARG 94 HG3 0.02 -0.03 -0.03 -0.04 1.67 1.60 2dkwA13 ARG 94 HD2 0.03 0.05 -0.09 -0.04 3.22 3.17 2dkwA13 ARG 94 HD3 -0.03 -0.03 -0.48 -0.04 3.22 2.64 2dkwA13 HIS 95 H 0.17 0.50 -0.20 -0.55 8.41 8.33 2dkwA13 HIS 95 HA 0.05 0.00 0.57 -0.75 4.63 4.50 2dkwA13 HIS 95 HB2 0.04 0.14 0.23 -0.04 3.26 3.63 2dkwA13 HIS 95 HB3 0.05 -0.05 0.18 -0.04 3.20 3.34 2dkwA13 HIS 95 HD2 0.02 0.02 0.03 -0.04 6.97 7.01 2dkwA13 HIS 95 HE1 0.03 -0.02 -0.03 -0.04 7.75 7.69 2dkwA13 ARG 96 H 0.21 0.49 0.09 -0.55 8.46 8.70 2dkwA13 ARG 96 HA 0.25 -0.06 0.35 -0.75 4.34 4.14 2dkwA13 ARG 96 HB2 0.27 0.06 0.16 -0.04 1.90 2.34 2dkwA13 ARG 96 HB3 0.35 0.05 0.06 -0.04 1.80 2.21 2dkwA13 ARG 96 HG2 0.08 -0.00 0.04 -0.04 1.67 1.75 2dkwA13 ARG 96 HG3 0.05 -0.05 -0.06 -0.04 1.67 1.57 2dkwA13 ARG 96 HD2 -0.05 -0.05 0.04 -0.04 3.22 3.12 2dkwA13 ARG 96 HD3 -0.05 0.19 0.12 -0.04 3.22 3.44 2dkwA13 ALA 97 H 0.29 0.72 -0.26 -0.55 8.40 8.61 2dkwA13 ALA 97 HA -0.22 -0.07 0.37 -0.75 4.34 3.66 2dkwA13 ALA 97 HB3 0.06 0.02 0.06 -0.04 1.41 1.51 2dkwA13 CYS 98 H 0.03 0.42 0.02 -0.55 8.50 8.42 2dkwA13 CYS 98 HA -0.05 -0.06 0.38 -0.75 4.58 4.10 2dkwA13 CYS 98 HB2 -0.09 0.13 0.25 -0.04 2.97 3.22 2dkwA13 CYS 98 HB3 -0.08 -0.08 0.04 -0.04 2.97 2.80 2dkwA13 THR 99 H 0.14 0.62 -0.24 -0.55 8.28 8.26 2dkwA13 THR 99 HA 0.08 -0.04 0.37 -0.75 4.39 4.05 2dkwA13 THR 99 HB 0.30 0.17 0.13 -0.04 4.32 4.87 2dkwA13 THR 99 HG23 0.22 -0.04 -0.09 -0.04 1.22 1.26 2dkwA13 LEU 100 H 0.14 0.80 0.06 -0.55 8.37 8.82 2dkwA13 LEU 100 HA -0.74 -0.06 0.35 -0.75 4.35 3.15 2dkwA13 LEU 100 HB2 -0.23 -0.01 0.12 -0.04 1.64 1.48 2dkwA13 LEU 100 HB3 -0.26 0.27 0.27 -0.04 1.64 1.88 2dkwA13 LEU 100 HG -0.36 -0.02 -0.35 -0.04 1.64 0.86 2dkwA13 LEU 100 HD13 -0.72 -0.02 -0.01 -0.04 0.93 0.14 2dkwA13 LEU 100 HD23 -0.56 -0.01 -0.02 -0.04 0.89 0.26 2dkwA13 LYS 101 H -0.17 0.50 -0.09 -0.55 8.42 8.11 2dkwA13 LYS 101 HA -0.09 -0.07 0.32 -0.75 4.32 3.72 2dkwA13 LYS 101 HB2 -0.11 0.05 0.11 -0.04 1.87 1.88 2dkwA13 LYS 101 HB3 -0.08 0.10 0.12 -0.04 1.79 1.88 2dkwA13 LYS 101 HG2 0.05 -0.09 -0.07 -0.04 1.46 1.32 2dkwA13 LYS 101 HG3 -0.05 -0.03 -0.03 -0.04 1.46 1.31 2dkwA13 LYS 101 HD2 -0.11 -0.04 -0.00 -0.04 1.69 1.50 2dkwA13 LYS 101 HD3 -0.10 0.05 0.01 -0.04 1.68 1.61 2dkwA13 LYS 101 HE2 -0.17 0.01 -0.02 -0.04 2.99 2.76 2dkwA13 LYS 101 HE3 -0.15 0.07 -0.10 -0.04 2.99 2.77 2dkwA13 ASP 102 H -0.05 0.48 -0.11 -0.55 8.40 8.16 2dkwA13 ASP 102 HA -0.02 -0.07 0.37 -0.75 4.63 4.16 2dkwA13 ASP 102 HB2 -0.02 -0.05 0.11 -0.04 2.71 2.70 2dkwA13 ASP 102 HB3 -0.00 0.21 0.23 -0.04 2.70 3.09 2dkwA13 THR 103 H -0.05 0.79 -0.07 -0.55 8.28 8.40 2dkwA13 THR 103 HA -0.00 -0.04 0.37 -0.75 4.39 3.96 2dkwA13 THR 103 HB -0.26 0.17 0.19 -0.04 4.32 4.38 2dkwA13 THR 103 HG23 -0.03 -0.04 -0.06 -0.04 1.22 1.06 2dkwA13 ALA 104 H -0.12 0.63 -0.07 -0.55 8.40 8.30 2dkwA13 ALA 104 HA -0.07 -0.02 0.40 -0.75 4.34 3.90 2dkwA13 ALA 104 HB3 -0.13 0.00 0.10 -0.04 1.41 1.34 2dkwA13 HIS 105 H 0.09 0.55 0.09 -0.55 8.41 8.59 2dkwA13 HIS 105 HA -0.01 -0.09 0.35 -0.75 4.63 4.13 2dkwA13 HIS 105 HB2 -0.04 0.16 0.11 -0.04 3.26 3.45 2dkwA13 HIS 105 HB3 -0.02 -0.02 -0.01 -0.04 3.20 3.11 2dkwA13 HIS 105 HD2 -0.01 -0.00 0.01 -0.04 6.97 6.91 2dkwA13 HIS 105 HE1 -0.10 0.00 -0.07 -0.04 7.75 7.54 2dkwA13 ALA 106 H 0.07 0.60 -0.54 -0.55 8.40 7.99 2dkwA13 ALA 106 HA 0.05 -0.02 0.42 -0.75 4.34 4.04 2dkwA13 ALA 106 HB3 0.03 0.04 0.10 -0.04 1.41 1.54 2dkwA13 ILE 107 H 0.02 0.69 0.17 -0.55 8.25 8.58 2dkwA13 ILE 107 HA 0.04 0.01 0.40 -0.75 4.18 3.88 2dkwA13 ILE 107 HB -0.01 0.07 0.21 -0.04 1.89 2.12 2dkwA13 ILE 107 HG12 0.02 -0.05 0.05 -0.04 1.49 1.47 2dkwA13 ILE 107 HG13 0.01 0.07 0.14 -0.04 1.21 1.39 2dkwA13 ILE 107 HG23 0.02 -0.03 -0.10 -0.04 0.93 0.79 2dkwA13 ILE 107 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 2dkwA13 ILE 108 H 0.03 0.67 -0.18 -0.55 8.25 8.22 2dkwA13 ILE 108 HA 0.20 -0.07 0.48 -0.75 4.18 4.05 2dkwA13 ILE 108 HB 0.02 0.13 0.09 -0.04 1.89 2.09 2dkwA13 ILE 108 HG12 -0.01 0.17 -0.01 -0.04 1.49 1.60 2dkwA13 ILE 108 HG13 0.02 -0.06 -0.07 -0.04 1.21 1.05 2dkwA13 ILE 108 HG23 0.13 -0.02 -0.07 -0.04 0.93 0.93 2dkwA13 ILE 108 HD13 -0.07 -0.03 -0.01 -0.04 0.88 0.73 2dkwA13 ALA 109 H 0.06 0.69 -0.03 -0.55 8.40 8.57 2dkwA13 ALA 109 HA 0.05 -0.01 0.41 -0.75 4.34 4.03 2dkwA13 ALA 109 HB3 0.05 0.00 0.13 -0.04 1.41 1.55 2dkwA13 ALA 110 H 0.05 0.37 -0.45 -0.55 8.40 7.82 2dkwA13 ALA 110 HA 0.02 0.06 0.62 -0.75 4.34 4.29 2dkwA13 ALA 110 HB3 0.03 0.02 0.04 -0.04 1.41 1.46 2dkwA13 GLU 111 H 0.06 0.27 -0.17 -0.55 8.60 8.21 2dkwA13 GLU 111 HA -0.03 0.11 0.82 -0.75 4.29 4.45 2dkwA13 GLU 111 HB2 0.20 0.05 0.24 -0.04 2.09 2.54 2dkwA13 GLU 111 HB3 -0.07 -0.12 0.02 -0.04 1.99 1.78 2dkwA13 GLU 111 HG2 0.02 0.01 -0.03 -0.04 2.34 2.30 2dkwA13 GLU 111 HG3 0.09 0.10 0.01 -0.04 2.34 2.50 2dkwA13 LEU 112 H 0.07 0.22 0.27 -0.55 8.37 8.39 2dkwA13 LEU 112 HA -0.19 -0.17 0.41 -0.75 4.35 3.64 2dkwA13 LEU 112 HB2 0.14 -0.09 0.19 -0.04 1.64 1.83 2dkwA13 LEU 112 HB3 0.07 0.13 0.08 -0.04 1.64 1.87 2dkwA13 LEU 112 HG 0.09 0.09 -0.11 -0.04 1.64 1.67 2dkwA13 LEU 112 HD13 0.15 -0.05 0.03 -0.04 0.93 1.02 2dkwA13 LEU 112 HD23 0.11 -0.03 -0.05 -0.04 0.89 0.89 2dkwA13 ASP 113 H -0.09 -0.04 0.27 -0.55 8.40 7.99 2dkwA13 ASP 113 HA -0.00 0.34 0.63 -0.75 4.63 4.85 2dkwA13 ASP 113 HB2 0.01 -0.14 0.24 -0.04 2.71 2.79 2dkwA13 ASP 113 HB3 0.02 -0.15 0.17 -0.04 2.70 2.71 2dkwA13 PRO 114 HA 0.03 0.12 0.42 -0.51 4.44 4.49 2dkwA13 PRO 114 HB2 0.02 0.04 0.05 -0.04 2.28 2.34 2dkwA13 PRO 114 HB3 0.02 0.09 0.13 -0.04 2.02 2.22 2dkwA13 PRO 114 HG2 0.01 0.00 0.05 -0.04 2.03 2.06 2dkwA13 PRO 114 HG3 0.01 0.11 0.09 -0.04 2.03 2.20 2dkwA13 PRO 114 HD2 0.01 0.06 0.27 -0.04 3.68 3.98 2dkwA13 PRO 114 HD3 0.01 0.32 0.24 -0.04 3.65 4.18 2dkwA13 GLU 115 H 0.05 0.03 -0.38 -0.55 8.60 7.75 2dkwA13 GLU 115 HA 0.02 0.25 0.79 -0.75 4.29 4.60 2dkwA13 GLU 115 HB2 0.02 0.07 0.04 -0.04 2.09 2.18 2dkwA13 GLU 115 HB3 0.02 0.05 0.02 -0.04 1.99 2.04 2dkwA13 GLU 115 HG2 0.06 -0.19 0.08 -0.04 2.34 2.25 2dkwA13 GLU 115 HG3 0.07 0.03 -0.16 -0.04 2.34 2.25 2dkwA13 PHE 116 H 0.15 0.05 -0.06 -0.55 8.34 7.92 2dkwA13 PHE 116 HA -0.03 0.15 0.54 -0.75 4.62 4.53 2dkwA13 PHE 116 HB2 -0.07 0.06 0.15 -0.04 3.15 3.25 2dkwA13 PHE 116 HB3 -0.07 0.02 0.18 -0.04 3.06 3.14 2dkwA13 PHE 116 HD2 -0.06 0.02 -0.09 -0.04 7.28 7.11 2dkwA13 PHE 116 HE2 -0.04 0.00 0.02 -0.04 7.38 7.31 2dkwA13 PHE 116 HZ -0.05 0.11 0.07 -0.04 7.32 7.41 2dkwA13 ASN 117 H 0.15 0.53 -0.06 -0.55 8.53 8.61 2dkwA13 ASN 117 HA 0.11 -0.06 0.38 -0.75 4.76 4.43 2dkwA13 ASN 117 HB2 0.10 0.09 0.05 -0.04 2.88 3.07 2dkwA13 ASN 117 HB3 0.05 0.10 -0.01 -0.04 2.79 2.89 2dkwA13 ASN 117 HD21 0.03 0.09 -0.25 -0.04 7.03 6.86 2dkwA13 ASN 117 HD22 0.03 -0.02 -0.11 -0.04 7.74 7.60 2dkwA13 LYS 118 H -0.01 0.16 -0.68 -0.55 8.42 7.35 2dkwA13 LYS 118 HA -0.02 0.06 0.45 -0.75 4.32 4.05 2dkwA13 LYS 118 HB2 -0.03 0.15 0.01 -0.04 1.87 1.96 2dkwA13 LYS 118 HB3 -0.02 0.00 0.05 -0.04 1.79 1.78 2dkwA13 LYS 118 HG2 0.00 -0.06 -0.02 -0.04 1.46 1.34 2dkwA13 LYS 118 HG3 0.01 0.09 0.00 -0.04 1.46 1.52 2dkwA13 LYS 118 HD2 -0.00 -0.05 0.03 -0.04 1.69 1.63 2dkwA13 LYS 118 HD3 0.01 0.08 0.09 -0.04 1.68 1.81 2dkwA13 LYS 118 HE2 -0.00 0.01 0.16 -0.04 2.99 3.11 2dkwA13 LYS 118 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.94 2dkwA13 LEU 119 H -0.15 0.21 -0.36 -0.55 8.37 7.52 2dkwA13 LEU 119 HA -0.12 0.12 0.51 -0.75 4.35 4.10 2dkwA13 LEU 119 HB2 -0.49 0.09 0.34 -0.04 1.64 1.54 2dkwA13 LEU 119 HB3 -0.32 -0.04 0.04 -0.04 1.64 1.28 2dkwA13 LEU 119 HG -0.10 0.21 0.10 -0.04 1.64 1.81 2dkwA13 LEU 119 HD13 -0.10 -0.02 0.01 -0.04 0.93 0.78 2dkwA13 LEU 119 HD23 -0.08 0.01 0.03 -0.04 0.89 0.82 2dkwA13 CYS 120 H -0.45 0.50 0.10 -0.55 8.50 8.10 2dkwA13 CYS 120 HA -0.19 0.04 0.39 -0.75 4.58 4.07 2dkwA13 CYS 120 HB2 -0.04 0.25 0.21 -0.04 2.97 3.36 2dkwA13 CYS 120 HB3 -0.22 -0.00 0.16 -0.04 2.97 2.87 2dkwA13 GLU 121 H -0.07 0.33 -0.21 -0.55 8.60 8.11 2dkwA13 GLU 121 HA -0.01 -0.03 0.37 -0.75 4.29 3.87 2dkwA13 GLU 121 HB2 -0.00 -0.03 0.10 -0.04 2.09 2.11 2dkwA13 GLU 121 HB3 0.00 -0.07 0.13 -0.04 1.99 2.01 2dkwA13 GLU 121 HG2 -0.03 0.11 0.14 -0.04 2.34 2.53 2dkwA13 GLU 121 HG3 -0.03 0.17 -0.27 -0.04 2.34 2.17 2dkwA13 GLU 122 H -0.07 0.27 -0.87 -0.55 8.60 7.39 2dkwA13 GLU 122 HA -0.03 -0.02 0.42 -0.75 4.29 3.91 2dkwA13 GLU 122 HB2 -0.07 0.15 0.37 -0.04 2.09 2.51 2dkwA13 GLU 122 HB3 -0.06 0.00 0.14 -0.04 1.99 2.03 2dkwA13 GLU 122 HG2 -0.03 -0.05 0.10 -0.04 2.34 2.32 2dkwA13 GLU 122 HG3 -0.04 -0.02 0.05 -0.04 2.34 2.29 2dkwA13 ILE 123 H -0.05 0.43 -0.12 -0.55 8.25 7.97 2dkwA13 ILE 123 HA -0.02 0.04 0.43 -0.75 4.18 3.88 2dkwA13 ILE 123 HB -0.02 0.10 0.14 -0.04 1.89 2.07 2dkwA13 ILE 123 HG12 -0.02 -0.06 0.05 -0.04 1.49 1.42 2dkwA13 ILE 123 HG13 -0.05 0.06 0.06 -0.04 1.21 1.24 2dkwA13 ILE 123 HG23 0.00 -0.02 -0.01 -0.04 0.93 0.86 2dkwA13 ILE 123 HD13 -0.04 -0.03 0.03 -0.04 0.88 0.80 2dkwA13 LYS 124 H -0.01 0.19 -0.23 -0.55 8.42 7.82 2dkwA13 LYS 124 HA 0.00 0.01 0.35 -0.75 4.32 3.93 2dkwA13 LYS 124 HB2 0.01 -0.07 0.11 -0.04 1.87 1.88 2dkwA13 LYS 124 HB3 0.00 0.06 0.14 -0.04 1.79 1.95 2dkwA13 LYS 124 HG2 0.01 0.05 -0.09 -0.04 1.46 1.39 2dkwA13 LYS 124 HG3 0.01 -0.00 0.03 -0.04 1.46 1.46 2dkwA13 LYS 124 HD2 0.02 0.00 -0.00 -0.04 1.69 1.67 2dkwA13 LYS 124 HD3 0.03 -0.10 -0.01 -0.04 1.68 1.56 2dkwA13 LYS 124 HE2 0.01 0.07 -0.00 -0.04 2.99 3.03 2dkwA13 LYS 124 HE3 0.02 0.03 -0.02 -0.04 2.99 2.97 2dkwA13 GLU 125 H -0.00 0.40 -0.07 -0.55 8.60 8.38 2dkwA13 GLU 125 HA -0.00 -0.01 0.33 -0.75 4.29 3.85 2dkwA13 GLU 125 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 2dkwA13 GLU 125 HB3 -0.00 -0.00 -0.01 -0.04 1.99 1.93 2dkwA13 GLU 125 HG2 -0.00 -0.02 0.08 -0.04 2.34 2.36 2dkwA13 GLU 125 HG3 -0.00 -0.02 0.02 -0.04 2.34 2.30 2dkwA13 SER 126 H -0.01 0.37 -0.14 -0.55 8.46 8.13 2dkwA13 SER 126 HA -0.01 -0.05 0.30 -0.75 4.49 3.98 2dkwA13 SER 126 HB2 -0.01 0.08 0.14 -0.04 3.95 4.12 2dkwA13 SER 126 HB3 -0.01 0.04 0.09 -0.04 3.93 4.01 2dkwA13 GLY 127 H -0.00 0.44 -0.29 -0.55 8.43 8.03 2dkwA13 GLY 127 HA2 0.00 -0.05 0.41 -0.51 4.01 3.86 2dkwA13 GLY 127 HA3 0.00 0.07 0.41 -0.51 4.01 3.98 2dkwA13 PRO 128 HA -0.00 0.24 0.33 -0.51 4.44 4.50 2dkwA13 PRO 128 HB2 0.00 0.01 -0.01 -0.04 2.28 2.24 2dkwA13 PRO 128 HB3 0.00 0.01 0.07 -0.04 2.02 2.05 2dkwA13 PRO 128 HG2 0.00 0.01 0.03 -0.04 2.03 2.04 2dkwA13 PRO 128 HG3 0.00 0.00 0.06 -0.04 2.03 2.06 2dkwA13 PRO 128 HD2 0.00 0.09 0.22 -0.04 3.68 3.94 2dkwA13 PRO 128 HD3 0.00 0.17 0.12 -0.04 3.65 3.90 2dkwA13 SER 129 H 0.00 0.09 -0.32 -0.55 8.46 7.69 2dkwA13 SER 129 HA -0.00 0.06 0.42 -0.75 4.49 4.22 2dkwA13 SER 129 HB2 0.00 0.00 0.06 -0.04 3.95 3.97 2dkwA13 SER 129 HB3 0.00 0.02 -0.04 -0.04 3.93 3.87 2dkwA13 SER 130 H 0.00 0.26 -0.33 -0.55 8.46 7.84 2dkwA13 SER 130 HA -0.00 0.11 0.71 -0.75 4.49 4.55 2dkwA13 SER 130 HB2 -0.00 -0.03 0.22 -0.04 3.95 4.09 2dkwA13 SER 130 HB3 -0.00 -0.07 0.05 -0.04 3.93 3.87 2dkwA13 GLY 131 H -0.00 0.33 -0.81 -0.55 8.43 7.40 2dkwA13 GLY 131 HA2 -0.00 0.02 0.16 -0.51 4.01 3.68 2dkwA13 GLY 131 HA3 -0.00 0.12 0.25 -0.51 4.01 3.87