============================================================================= 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 -7.282 4.810 7.998 -99.200 -91.000 PHE 30 1.000 -6.825 -11.209 5.247 -99.200 -91.000 PHE 33 1.000 -4.025 -13.488 -0.313 -99.200 -91.000 TYR 40 0.840 11.511 -16.288 -12.641 -99.200 -91.000 HIS 60 0.900 4.895 11.509 3.506 -99.200 -91.000 TYR 62 0.840 -0.567 3.230 -1.725 -99.200 -91.000 PHE 68 1.000 -4.499 0.570 1.664 -99.200 -91.000 TYR 82 0.840 -0.770 -13.953 -13.858 -99.200 -91.000 HIS 95 0.900 -14.039 -20.613 1.433 -99.200 -91.000 HIS 105 0.900 -12.787 -2.192 -1.401 -99.200 -91.000 PHE 116 1.000 -7.989 11.406 7.246 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dkwA2 GLY 1 HA2 -0.00 -0.03 0.20 -0.51 4.01 3.66 2dkwA2 GLY 1 HA3 0.00 -0.09 0.17 -0.51 4.01 3.58 2dkwA2 SER 2 H 0.00 0.05 0.08 -0.55 8.46 8.04 2dkwA2 SER 2 HA 0.00 -0.01 0.34 -0.75 4.49 4.07 2dkwA2 SER 2 HB2 0.00 0.00 0.08 -0.04 3.95 3.99 2dkwA2 SER 2 HB3 0.00 -0.02 -0.02 -0.04 3.93 3.85 2dkwA2 SER 3 H -0.00 0.15 0.18 -0.55 8.46 8.25 2dkwA2 SER 3 HA -0.00 0.01 0.49 -0.75 4.49 4.23 2dkwA2 SER 3 HB2 -0.00 0.29 0.03 -0.04 3.95 4.23 2dkwA2 SER 3 HB3 -0.00 -0.02 -0.02 -0.04 3.93 3.85 2dkwA2 GLY 4 H -0.00 0.22 0.21 -0.55 8.43 8.30 2dkwA2 GLY 4 HA2 -0.01 0.07 0.30 -0.51 4.01 3.86 2dkwA2 GLY 4 HA3 -0.01 0.20 0.84 -0.51 4.01 4.53 2dkwA2 SER 5 H -0.01 0.25 0.08 -0.55 8.46 8.23 2dkwA2 SER 5 HA -0.01 0.17 0.98 -0.75 4.49 4.88 2dkwA2 SER 5 HB2 -0.01 -0.02 0.07 -0.04 3.95 3.95 2dkwA2 SER 5 HB3 -0.01 0.04 -0.05 -0.04 3.93 3.87 2dkwA2 SER 6 H -0.01 0.34 0.14 -0.55 8.46 8.38 2dkwA2 SER 6 HA -0.03 0.04 0.42 -0.75 4.49 4.16 2dkwA2 SER 6 HB2 -0.04 -0.12 0.15 -0.04 3.95 3.90 2dkwA2 SER 6 HB3 -0.03 0.26 0.08 -0.04 3.93 4.20 2dkwA2 GLY 7 H -0.05 0.21 0.08 -0.55 8.43 8.12 2dkwA2 GLY 7 HA2 -0.05 0.12 0.39 -0.51 4.01 3.96 2dkwA2 GLY 7 HA3 -0.02 0.28 0.96 -0.51 4.01 4.72 2dkwA2 ASN 8 H -0.01 0.35 -0.04 -0.55 8.53 8.28 2dkwA2 ASN 8 HA 0.00 0.10 0.45 -0.75 4.76 4.55 2dkwA2 ASN 8 HB2 0.01 -0.00 0.07 -0.04 2.88 2.91 2dkwA2 ASN 8 HB3 0.01 0.04 0.03 -0.04 2.79 2.84 2dkwA2 ASN 8 HD21 0.01 -0.01 0.04 -0.04 7.03 7.03 2dkwA2 ASN 8 HD22 0.00 0.06 0.03 -0.04 7.74 7.79 2dkwA2 THR 9 H 0.00 0.11 -0.22 -0.55 8.28 7.62 2dkwA2 THR 9 HA 0.11 0.08 0.31 -0.75 4.39 4.13 2dkwA2 THR 9 HB -0.04 0.02 -0.04 -0.04 4.32 4.21 2dkwA2 THR 9 HG23 -0.09 0.04 -0.05 -0.04 1.22 1.08 2dkwA2 LEU 10 H -0.05 0.06 -0.63 -0.55 8.37 7.19 2dkwA2 LEU 10 HA -0.06 0.16 0.58 -0.75 4.35 4.28 2dkwA2 LEU 10 HB2 -0.21 0.10 0.21 -0.04 1.64 1.69 2dkwA2 LEU 10 HB3 -0.47 0.06 0.00 -0.04 1.64 1.19 2dkwA2 LEU 10 HG -0.18 0.04 0.05 -0.04 1.64 1.51 2dkwA2 LEU 10 HD13 -0.09 0.03 0.01 -0.04 0.93 0.85 2dkwA2 LEU 10 HD23 -0.07 -0.03 -0.02 -0.04 0.89 0.72 2dkwA2 ARG 11 H -0.07 0.45 0.11 -0.55 8.46 8.40 2dkwA2 ARG 11 HA 0.06 0.05 0.38 -0.75 4.34 4.08 2dkwA2 ARG 11 HB2 0.02 0.03 0.14 -0.04 1.90 2.05 2dkwA2 ARG 11 HB3 0.02 0.03 0.24 -0.04 1.80 2.05 2dkwA2 ARG 11 HG2 0.03 -0.01 -0.01 -0.04 1.67 1.63 2dkwA2 ARG 11 HG3 0.04 -0.00 -0.31 -0.04 1.67 1.35 2dkwA2 ARG 11 HD2 0.10 0.00 0.06 -0.04 3.22 3.33 2dkwA2 ARG 11 HD3 0.05 0.01 0.02 -0.04 3.22 3.26 2dkwA2 GLU 12 H 0.05 0.49 -0.09 -0.55 8.60 8.50 2dkwA2 GLU 12 HA 0.04 0.01 0.35 -0.75 4.29 3.94 2dkwA2 GLU 12 HB2 0.13 0.07 0.04 -0.04 2.09 2.29 2dkwA2 GLU 12 HB3 -0.05 -0.02 -0.02 -0.04 1.99 1.86 2dkwA2 GLU 12 HG2 0.02 0.03 0.06 -0.04 2.34 2.41 2dkwA2 GLU 12 HG3 -0.00 -0.02 -0.02 -0.04 2.34 2.25 2dkwA2 LEU 13 H 0.15 0.29 -0.40 -0.55 8.37 7.86 2dkwA2 LEU 13 HA 0.29 -0.08 0.39 -0.75 4.35 4.21 2dkwA2 LEU 13 HB2 0.11 0.17 0.23 -0.04 1.64 2.10 2dkwA2 LEU 13 HB3 0.08 0.14 0.24 -0.04 1.64 2.05 2dkwA2 LEU 13 HG 0.12 -0.07 -0.16 -0.04 1.64 1.49 2dkwA2 LEU 13 HD13 0.14 -0.07 -0.05 -0.04 0.93 0.91 2dkwA2 LEU 13 HD23 0.01 0.03 -0.18 -0.04 0.89 0.71 2dkwA2 ARG 14 H 0.10 0.76 -0.01 -0.55 8.46 8.75 2dkwA2 ARG 14 HA 0.09 -0.05 0.33 -0.75 4.34 3.95 2dkwA2 ARG 14 HB2 0.21 0.04 0.09 -0.04 1.90 2.19 2dkwA2 ARG 14 HB3 0.12 0.18 0.19 -0.04 1.80 2.24 2dkwA2 ARG 14 HG2 0.06 -0.03 -0.34 -0.04 1.67 1.31 2dkwA2 ARG 14 HG3 0.08 -0.07 -0.21 -0.04 1.67 1.43 2dkwA2 ARG 14 HD2 0.05 0.11 0.02 -0.04 3.22 3.37 2dkwA2 ARG 14 HD3 0.14 -0.01 0.02 -0.04 3.22 3.33 2dkwA2 LEU 15 H 0.08 0.47 -0.19 -0.55 8.37 8.19 2dkwA2 LEU 15 HA 0.02 -0.03 0.40 -0.75 4.35 3.99 2dkwA2 LEU 15 HB2 0.06 0.15 0.14 -0.04 1.64 1.95 2dkwA2 LEU 15 HB3 0.04 -0.05 0.02 -0.04 1.64 1.61 2dkwA2 LEU 15 HG 0.05 0.04 0.05 -0.04 1.64 1.74 2dkwA2 LEU 15 HD13 0.03 -0.01 -0.02 -0.04 0.93 0.88 2dkwA2 LEU 15 HD23 0.02 -0.01 0.02 -0.04 0.89 0.87 2dkwA2 PHE 16 H 0.18 0.53 -0.16 -0.55 8.34 8.33 2dkwA2 PHE 16 HA -0.04 -0.02 0.38 -0.75 4.62 4.19 2dkwA2 PHE 16 HB2 -0.01 0.03 0.11 -0.04 3.15 3.23 2dkwA2 PHE 16 HB3 0.03 0.07 0.29 -0.04 3.06 3.40 2dkwA2 PHE 16 HD2 -0.02 -0.00 -0.01 -0.04 7.28 7.21 2dkwA2 PHE 16 HE2 0.01 -0.01 -0.03 -0.04 7.38 7.31 2dkwA2 PHE 16 HZ 0.03 -0.03 0.02 -0.04 7.32 7.30 2dkwA2 LEU 17 H 0.11 0.49 0.08 -0.55 8.37 8.51 2dkwA2 LEU 17 HA -0.70 -0.04 0.33 -0.75 4.35 3.20 2dkwA2 LEU 17 HB2 -0.19 0.05 0.12 -0.04 1.64 1.58 2dkwA2 LEU 17 HB3 -0.89 -0.07 0.01 -0.04 1.64 0.65 2dkwA2 LEU 17 HG 0.07 0.10 0.05 -0.04 1.64 1.82 2dkwA2 LEU 17 HD13 0.04 0.01 -0.06 -0.04 0.93 0.88 2dkwA2 LEU 17 HD23 -0.28 -0.04 0.04 -0.04 0.89 0.57 2dkwA2 ARG 18 H -0.13 0.50 -0.14 -0.55 8.46 8.14 2dkwA2 ARG 18 HA -0.10 -0.09 0.39 -0.75 4.34 3.78 2dkwA2 ARG 18 HB2 -0.03 0.23 0.18 -0.04 1.90 2.24 2dkwA2 ARG 18 HB3 -0.04 0.02 0.17 -0.04 1.80 1.91 2dkwA2 ARG 18 HG2 -0.02 -0.10 0.01 -0.04 1.67 1.52 2dkwA2 ARG 18 HG3 -0.01 -0.01 0.11 -0.04 1.67 1.71 2dkwA2 ARG 18 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2dkwA2 ARG 18 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 2dkwA2 ASP 19 H -0.09 0.61 0.03 -0.55 8.40 8.40 2dkwA2 ASP 19 HA -0.06 -0.09 0.38 -0.75 4.63 4.11 2dkwA2 ASP 19 HB2 -0.05 0.16 0.23 -0.04 2.71 3.00 2dkwA2 ASP 19 HB3 -0.14 0.07 0.16 -0.04 2.70 2.75 2dkwA2 VAL 20 H -0.31 0.61 -0.27 -0.55 8.24 7.72 2dkwA2 VAL 20 HA -0.15 -0.03 0.42 -0.75 4.13 3.61 2dkwA2 VAL 20 HB -0.38 0.21 0.19 -0.04 2.12 2.10 2dkwA2 VAL 20 HG13 -0.07 -0.04 -0.09 -0.04 0.97 0.73 2dkwA2 VAL 20 HG23 -0.66 0.03 -0.05 -0.04 0.95 0.23 2dkwA2 THR 21 H -0.16 0.66 0.11 -0.55 8.28 8.35 2dkwA2 THR 21 HA 0.02 -0.01 0.52 -0.75 4.39 4.17 2dkwA2 THR 21 HB -0.02 0.04 0.24 -0.04 4.32 4.54 2dkwA2 THR 21 HG23 0.07 -0.03 -0.06 -0.04 1.22 1.16 2dkwA2 LYS 22 H -0.03 0.68 0.13 -0.55 8.42 8.64 2dkwA2 LYS 22 HA 0.02 -0.05 0.36 -0.75 4.32 3.90 2dkwA2 LYS 22 HB2 -0.01 -0.02 0.04 -0.04 1.87 1.84 2dkwA2 LYS 22 HB3 -0.02 0.11 0.03 -0.04 1.79 1.88 2dkwA2 LYS 22 HG2 0.01 0.01 -0.16 -0.04 1.46 1.28 2dkwA2 LYS 22 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 2dkwA2 LYS 22 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 2dkwA2 LYS 22 HD3 -0.00 -0.01 -0.02 -0.04 1.68 1.61 2dkwA2 LYS 22 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2dkwA2 LYS 22 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 2dkwA2 ARG 23 H -0.02 0.54 -0.44 -0.55 8.46 7.99 2dkwA2 ARG 23 HA 0.02 -0.04 0.40 -0.75 4.34 3.97 2dkwA2 ARG 23 HB2 -0.01 0.11 0.15 -0.04 1.90 2.11 2dkwA2 ARG 23 HB3 -0.00 0.16 0.13 -0.04 1.80 2.05 2dkwA2 ARG 23 HG2 0.04 -0.03 -0.11 -0.04 1.67 1.54 2dkwA2 ARG 23 HG3 0.02 -0.06 0.06 -0.04 1.67 1.65 2dkwA2 ARG 23 HD2 -0.01 0.02 0.00 -0.04 3.22 3.20 2dkwA2 ARG 23 HD3 0.01 0.00 -0.00 -0.04 3.22 3.18 2dkwA2 LEU 24 H 0.03 0.45 -0.07 -0.55 8.37 8.23 2dkwA2 LEU 24 HA 0.25 -0.03 0.46 -0.75 4.35 4.27 2dkwA2 LEU 24 HB2 0.00 0.09 0.24 -0.04 1.64 1.94 2dkwA2 LEU 24 HB3 -0.06 -0.11 0.09 -0.04 1.64 1.52 2dkwA2 LEU 24 HG -0.03 0.25 0.20 -0.04 1.64 2.01 2dkwA2 LEU 24 HD13 -0.13 -0.04 0.02 -0.04 0.93 0.73 2dkwA2 LEU 24 HD23 -0.28 -0.04 0.02 -0.04 0.89 0.55 2dkwA2 ALA 25 H 0.08 0.51 -0.13 -0.55 8.40 8.30 2dkwA2 ALA 25 HA 0.14 0.07 0.35 -0.75 4.34 4.16 2dkwA2 ALA 25 HB3 0.07 -0.02 0.03 -0.04 1.41 1.45 2dkwA2 THR 26 H 0.05 0.59 0.10 -0.55 8.28 8.48 2dkwA2 THR 26 HA 0.03 -0.06 0.31 -0.75 4.39 3.92 2dkwA2 THR 26 HB 0.02 -0.07 -0.01 -0.04 4.32 4.22 2dkwA2 THR 26 HG23 0.02 0.02 0.05 -0.04 1.22 1.27 2dkwA2 ASP 27 H 0.06 0.35 -0.29 -0.55 8.40 7.98 2dkwA2 ASP 27 HA 0.02 -0.06 0.38 -0.75 4.63 4.22 2dkwA2 ASP 27 HB2 0.09 0.24 0.13 -0.04 2.71 3.13 2dkwA2 ASP 27 HB3 -0.00 -0.13 -0.02 -0.04 2.70 2.51 2dkwA2 LYS 28 H -0.01 0.10 0.16 -0.55 8.42 8.11 2dkwA2 LYS 28 HA -0.00 0.15 0.53 -0.75 4.32 4.24 2dkwA2 LYS 28 HB2 -0.02 -0.03 0.21 -0.04 1.87 1.99 2dkwA2 LYS 28 HB3 -0.02 -0.02 0.27 -0.04 1.79 1.98 2dkwA2 LYS 28 HG2 -0.01 -0.03 0.08 -0.04 1.46 1.46 2dkwA2 LYS 28 HG3 -0.00 0.02 0.07 -0.04 1.46 1.51 2dkwA2 LYS 28 HD2 0.00 0.13 0.07 -0.04 1.69 1.85 2dkwA2 LYS 28 HD3 -0.00 -0.06 0.08 -0.04 1.68 1.66 2dkwA2 LYS 28 HE2 0.00 -0.06 0.02 -0.04 2.99 2.92 2dkwA2 LYS 28 HE3 0.01 0.07 0.02 -0.04 2.99 3.05 2dkwA2 ARG 29 H -0.06 0.68 -0.58 -0.55 8.46 7.95 2dkwA2 ARG 29 HA -0.19 0.20 0.96 -0.75 4.34 4.56 2dkwA2 ARG 29 HB2 -0.44 0.04 0.02 -0.04 1.90 1.48 2dkwA2 ARG 29 HB3 -0.98 0.00 -0.03 -0.04 1.80 0.75 2dkwA2 ARG 29 HG2 -0.19 0.04 -0.02 -0.04 1.67 1.46 2dkwA2 ARG 29 HG3 -0.14 -0.06 -0.30 -0.04 1.67 1.13 2dkwA2 ARG 29 HD2 -0.18 0.02 -0.04 -0.04 3.22 2.98 2dkwA2 ARG 29 HD3 -0.20 0.00 -0.03 -0.04 3.22 2.95 2dkwA2 PHE 30 H -0.05 0.42 0.16 -0.55 8.34 8.32 2dkwA2 PHE 30 HA 0.39 0.13 0.90 -0.75 4.62 5.29 2dkwA2 PHE 30 HB2 0.06 0.25 0.07 -0.04 3.15 3.49 2dkwA2 PHE 30 HB3 0.02 -0.09 0.15 -0.04 3.06 3.10 2dkwA2 PHE 30 HD2 -0.04 0.10 0.05 -0.04 7.28 7.34 2dkwA2 PHE 30 HE2 -0.01 0.08 -0.02 -0.04 7.38 7.38 2dkwA2 PHE 30 HZ -0.00 0.01 -0.08 -0.04 7.32 7.21 2dkwA2 ASN 31 H 0.11 0.17 -0.34 -0.55 8.53 7.92 2dkwA2 ASN 31 HA 0.13 0.17 0.78 -0.75 4.76 5.08 2dkwA2 ASN 31 HB2 0.03 -0.02 -0.06 -0.04 2.88 2.79 2dkwA2 ASN 31 HB3 0.05 0.02 0.07 -0.04 2.79 2.88 2dkwA2 ASN 31 HD21 0.04 -0.17 -0.07 -0.04 7.03 6.78 2dkwA2 ASN 31 HD22 0.03 0.06 -0.76 -0.04 7.74 7.03 2dkwA2 ILE 32 H 0.04 0.15 -0.04 -0.55 8.25 7.85 2dkwA2 ILE 32 HA -0.08 0.14 0.43 -0.75 4.18 3.92 2dkwA2 ILE 32 HB -0.26 0.06 0.12 -0.04 1.89 1.77 2dkwA2 ILE 32 HG12 -0.31 0.02 0.06 -0.04 1.49 1.23 2dkwA2 ILE 32 HG13 -1.44 0.04 -0.28 -0.04 1.21 -0.50 2dkwA2 ILE 32 HG23 -0.09 0.02 0.03 -0.04 0.93 0.85 2dkwA2 ILE 32 HD13 -0.48 0.02 0.03 -0.04 0.88 0.41 2dkwA2 PHE 33 H 0.24 0.06 -0.55 -0.55 8.34 7.54 2dkwA2 PHE 33 HA 0.03 0.25 0.73 -0.75 4.62 4.88 2dkwA2 PHE 33 HB2 0.08 0.07 -0.02 -0.04 3.15 3.23 2dkwA2 PHE 33 HB3 0.04 -0.01 0.07 -0.04 3.06 3.11 2dkwA2 PHE 33 HD2 0.11 -0.01 -0.03 -0.04 7.28 7.31 2dkwA2 PHE 33 HE2 0.11 0.08 0.02 -0.04 7.38 7.56 2dkwA2 PHE 33 HZ 0.10 -0.03 0.05 -0.04 7.32 7.40 2dkwA2 SER 34 H 0.15 0.22 -0.38 -0.55 8.46 7.91 2dkwA2 SER 34 HA 0.10 -0.27 0.47 -0.75 4.49 4.03 2dkwA2 SER 34 HB2 0.10 0.05 0.15 -0.04 3.95 4.21 2dkwA2 SER 34 HB3 0.07 0.27 0.10 -0.04 3.93 4.32 2dkwA2 LYS 35 H 0.03 0.18 -0.66 -0.55 8.42 7.42 2dkwA2 LYS 35 HA 0.01 0.15 0.83 -0.75 4.32 4.56 2dkwA2 LYS 35 HB2 -0.01 0.08 -0.12 -0.04 1.87 1.78 2dkwA2 LYS 35 HB3 0.00 -0.01 -0.06 -0.04 1.79 1.68 2dkwA2 LYS 35 HG2 0.01 -0.04 -0.09 -0.04 1.46 1.30 2dkwA2 LYS 35 HG3 -0.02 0.07 -0.09 -0.04 1.46 1.38 2dkwA2 LYS 35 HD2 -0.01 0.01 -0.08 -0.04 1.69 1.57 2dkwA2 LYS 35 HD3 0.00 -0.03 -0.09 -0.04 1.68 1.52 2dkwA2 LYS 35 HE2 -0.01 -0.03 -0.08 -0.04 2.99 2.83 2dkwA2 LYS 35 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 2dkwA2 PRO 36 HA -0.02 0.04 0.44 -0.51 4.44 4.39 2dkwA2 PRO 36 HB2 -0.03 0.11 0.06 -0.04 2.28 2.38 2dkwA2 PRO 36 HB3 -0.03 -0.02 0.07 -0.04 2.02 2.00 2dkwA2 PRO 36 HG2 -0.02 0.09 0.03 -0.04 2.03 2.08 2dkwA2 PRO 36 HG3 -0.03 0.00 0.02 -0.04 2.03 1.98 2dkwA2 PRO 36 HD2 -0.01 0.10 0.11 -0.04 3.68 3.85 2dkwA2 PRO 36 HD3 -0.01 0.10 0.13 -0.04 3.65 3.82 2dkwA2 VAL 37 H -0.03 0.43 0.37 -0.55 8.24 8.47 2dkwA2 VAL 37 HA -0.04 0.03 0.34 -0.75 4.13 3.70 2dkwA2 VAL 37 HB -0.06 -0.04 0.09 -0.04 2.12 2.07 2dkwA2 VAL 37 HG13 -0.15 -0.04 0.16 -0.04 0.97 0.90 2dkwA2 VAL 37 HG23 -0.03 -0.04 0.02 -0.04 0.95 0.86 2dkwA2 SER 38 H -0.01 -0.09 -0.44 -0.55 8.46 7.38 2dkwA2 SER 38 HA 0.04 0.03 0.26 -0.75 4.49 4.07 2dkwA2 SER 38 HB2 -0.01 0.08 -0.00 -0.04 3.95 3.98 2dkwA2 SER 38 HB3 0.05 -0.27 0.13 -0.04 3.93 3.80 2dkwA2 ASP 39 H 0.08 -0.00 0.16 -0.55 8.40 8.08 2dkwA2 ASP 39 HA 0.06 0.25 0.74 -0.75 4.63 4.92 2dkwA2 ASP 39 HB2 0.05 0.02 0.10 -0.04 2.71 2.84 2dkwA2 ASP 39 HB3 0.08 -0.08 0.08 -0.04 2.70 2.73 2dkwA2 TYR 40 H 0.15 -0.03 0.06 -0.55 8.29 7.91 2dkwA2 TYR 40 HA 0.00 0.32 0.86 -0.75 4.56 4.99 2dkwA2 TYR 40 HB2 0.02 0.08 -0.05 -0.04 3.06 3.07 2dkwA2 TYR 40 HB3 0.02 -0.21 0.08 -0.04 2.98 2.82 2dkwA2 TYR 40 HD2 0.01 -0.02 0.15 -0.04 7.15 7.25 2dkwA2 TYR 40 HE2 0.01 0.07 0.04 -0.04 6.85 6.93 2dkwA2 LEU 41 H -0.92 0.09 0.19 -0.55 8.37 7.17 2dkwA2 LEU 41 HA -0.11 0.24 0.87 -0.75 4.35 4.60 2dkwA2 LEU 41 HB2 -0.14 0.04 0.11 -0.04 1.64 1.61 2dkwA2 LEU 41 HB3 -0.22 0.05 -0.08 -0.04 1.64 1.34 2dkwA2 LEU 41 HG -0.24 0.03 -0.03 -0.04 1.64 1.37 2dkwA2 LEU 41 HD13 -0.89 -0.03 0.03 -0.04 0.93 0.00 2dkwA2 LEU 41 HD23 -0.15 0.01 -0.24 -0.04 0.89 0.47 2dkwA2 GLU 42 H -0.16 -0.17 0.14 -0.55 8.60 7.86 2dkwA2 GLU 42 HA -0.01 0.35 0.90 -0.75 4.29 4.78 2dkwA2 GLU 42 HB2 0.38 -0.11 0.13 -0.04 2.09 2.45 2dkwA2 GLU 42 HB3 0.14 0.08 -0.03 -0.04 1.99 2.14 2dkwA2 GLU 42 HG2 -0.04 0.12 -0.04 -0.04 2.34 2.34 2dkwA2 GLU 42 HG3 -0.14 -0.07 -0.05 -0.04 2.34 2.04 2dkwA2 VAL 43 H 0.34 -0.10 0.06 -0.55 8.24 7.99 2dkwA2 VAL 43 HA 0.13 0.09 0.29 -0.75 4.13 3.89 2dkwA2 VAL 43 HB 0.14 0.01 0.09 -0.04 2.12 2.32 2dkwA2 VAL 43 HG13 0.17 -0.05 -0.09 -0.04 0.97 0.96 2dkwA2 VAL 43 HG23 0.15 0.02 -0.07 -0.04 0.95 1.01 2dkwA2 ILE 44 H 0.05 -0.09 -0.77 -0.55 8.25 6.89 2dkwA2 ILE 44 HA -0.02 0.01 0.44 -0.75 4.18 3.85 2dkwA2 ILE 44 HB -0.09 0.08 -0.15 -0.04 1.89 1.69 2dkwA2 ILE 44 HG12 -0.45 0.02 -0.08 -0.04 1.49 0.93 2dkwA2 ILE 44 HG13 -0.05 -0.14 -0.17 -0.04 1.21 0.82 2dkwA2 ILE 44 HG23 -0.26 -0.02 -0.30 -0.04 0.93 0.30 2dkwA2 ILE 44 HD13 -0.09 0.05 -0.05 -0.04 0.88 0.75 2dkwA2 LYS 45 H 0.08 0.05 0.12 -0.55 8.42 8.12 2dkwA2 LYS 45 HA 0.04 0.18 0.52 -0.75 4.32 4.30 2dkwA2 LYS 45 HB2 0.11 -0.11 0.18 -0.04 1.87 2.01 2dkwA2 LYS 45 HB3 0.05 0.02 0.01 -0.04 1.79 1.83 2dkwA2 LYS 45 HG2 0.11 0.08 0.04 -0.04 1.46 1.65 2dkwA2 LYS 45 HG3 0.09 -0.03 0.04 -0.04 1.46 1.52 2dkwA2 LYS 45 HD2 0.04 0.05 0.03 -0.04 1.69 1.78 2dkwA2 LYS 45 HD3 0.05 0.01 -0.01 -0.04 1.68 1.69 2dkwA2 LYS 45 HE2 0.03 -0.01 0.00 -0.04 2.99 2.97 2dkwA2 LYS 45 HE3 0.04 -0.02 0.01 -0.04 2.99 2.98 2dkwA2 GLU 46 H -0.00 0.01 -0.03 -0.55 8.60 8.03 2dkwA2 GLU 46 HA -0.01 0.28 0.89 -0.75 4.29 4.70 2dkwA2 GLU 46 HB2 0.01 -0.08 0.16 -0.04 2.09 2.15 2dkwA2 GLU 46 HB3 0.00 0.03 0.11 -0.04 1.99 2.10 2dkwA2 GLU 46 HG2 0.02 -0.06 -0.22 -0.04 2.34 2.05 2dkwA2 GLU 46 HG3 0.02 -0.03 -0.01 -0.04 2.34 2.29 2dkwA2 PRO 47 HA -0.10 0.01 0.34 -0.51 4.44 4.19 2dkwA2 PRO 47 HB2 -0.04 -0.01 -0.07 -0.04 2.28 2.11 2dkwA2 PRO 47 HB3 -0.08 -0.01 -0.02 -0.04 2.02 1.86 2dkwA2 PRO 47 HG2 -0.03 -0.03 -0.04 -0.04 2.03 1.89 2dkwA2 PRO 47 HG3 -0.04 0.18 -0.03 -0.04 2.03 2.09 2dkwA2 PRO 47 HD2 -0.02 0.18 0.08 -0.04 3.68 3.88 2dkwA2 PRO 47 HD3 -0.04 0.20 -0.84 -0.04 3.65 2.93 2dkwA2 MET 48 H -0.03 0.22 0.13 -0.55 8.47 8.24 2dkwA2 MET 48 HA 0.01 0.05 0.44 -0.75 4.52 4.26 2dkwA2 MET 48 HB2 -0.00 0.22 -0.37 -0.04 2.15 1.96 2dkwA2 MET 48 HB3 0.01 -0.05 -0.15 -0.04 2.03 1.80 2dkwA2 MET 48 HG2 0.00 0.06 -0.08 -0.04 2.63 2.57 2dkwA2 MET 48 HG3 0.02 -0.09 -0.18 -0.04 2.56 2.27 2dkwA2 MET 48 HE3 0.02 0.06 0.03 -0.04 2.10 2.17 2dkwA2 ASP 49 H 0.03 0.17 0.07 -0.55 8.40 8.13 2dkwA2 ASP 49 HA 0.06 0.39 0.69 -0.75 4.63 5.02 2dkwA2 ASP 49 HB2 0.03 -0.21 0.04 -0.04 2.71 2.53 2dkwA2 ASP 49 HB3 0.04 0.22 -0.29 -0.04 2.70 2.63 2dkwA2 LEU 50 H 0.09 0.42 0.01 -0.55 8.37 8.34 2dkwA2 LEU 50 HA 0.06 0.02 0.31 -0.75 4.35 3.99 2dkwA2 LEU 50 HB2 0.09 0.01 0.06 -0.04 1.64 1.76 2dkwA2 LEU 50 HB3 0.07 0.01 0.03 -0.04 1.64 1.71 2dkwA2 LEU 50 HG 0.06 -0.02 -0.02 -0.04 1.64 1.62 2dkwA2 LEU 50 HD13 0.15 -0.03 -0.01 -0.04 0.93 1.00 2dkwA2 LEU 50 HD23 -0.00 -0.00 0.02 -0.04 0.89 0.86 2dkwA2 SER 51 H 0.05 0.13 -0.72 -0.55 8.46 7.38 2dkwA2 SER 51 HA 0.04 0.05 0.46 -0.75 4.49 4.29 2dkwA2 SER 51 HB2 0.03 0.22 0.15 -0.04 3.95 4.31 2dkwA2 SER 51 HB3 0.02 -0.02 0.07 -0.04 3.93 3.96 2dkwA2 THR 52 H 0.04 0.34 0.08 -0.55 8.28 8.18 2dkwA2 THR 52 HA 0.02 0.06 0.40 -0.75 4.39 4.12 2dkwA2 THR 52 HB 0.02 0.00 0.13 -0.04 4.32 4.43 2dkwA2 THR 52 HG23 0.05 0.04 -0.10 -0.04 1.22 1.16 2dkwA2 VAL 53 H 0.08 0.29 -0.65 -0.55 8.24 7.41 2dkwA2 VAL 53 HA 0.22 0.05 0.45 -0.75 4.13 4.09 2dkwA2 VAL 53 HB 0.14 0.21 0.15 -0.04 2.12 2.58 2dkwA2 VAL 53 HG13 0.35 -0.01 -0.11 -0.04 0.97 1.16 2dkwA2 VAL 53 HG23 0.09 0.02 -0.14 -0.04 0.95 0.88 2dkwA2 ILE 54 H 0.08 0.50 0.04 -0.55 8.25 8.33 2dkwA2 ILE 54 HA 0.06 -0.03 0.35 -0.75 4.18 3.81 2dkwA2 ILE 54 HB 0.03 0.19 0.15 -0.04 1.89 2.22 2dkwA2 ILE 54 HG12 0.02 -0.01 0.06 -0.04 1.49 1.52 2dkwA2 ILE 54 HG13 0.03 -0.08 0.10 -0.04 1.21 1.22 2dkwA2 ILE 54 HG23 0.01 -0.01 -0.04 -0.04 0.93 0.85 2dkwA2 ILE 54 HD13 0.05 -0.01 0.08 -0.04 0.88 0.97 2dkwA2 THR 55 H 0.04 0.20 -0.88 -0.55 8.28 7.09 2dkwA2 THR 55 HA -0.01 0.05 0.47 -0.75 4.39 4.15 2dkwA2 THR 55 HB -0.00 0.21 0.13 -0.04 4.32 4.62 2dkwA2 THR 55 HG23 -0.03 -0.01 -0.13 -0.04 1.22 1.01 2dkwA2 LYS 56 H -0.01 0.42 0.06 -0.55 8.42 8.34 2dkwA2 LYS 56 HA -0.16 0.05 0.33 -0.75 4.32 3.79 2dkwA2 LYS 56 HB2 -0.38 0.03 0.12 -0.04 1.87 1.59 2dkwA2 LYS 56 HB3 -0.74 -0.07 0.02 -0.04 1.79 0.96 2dkwA2 LYS 56 HG2 0.01 0.31 0.27 -0.04 1.46 2.01 2dkwA2 LYS 56 HG3 -0.05 -0.06 0.03 -0.04 1.46 1.35 2dkwA2 LYS 56 HD2 -0.09 -0.06 0.04 -0.04 1.69 1.54 2dkwA2 LYS 56 HD3 -0.03 0.03 0.03 -0.04 1.68 1.67 2dkwA2 LYS 56 HE2 -0.10 -0.01 -0.01 -0.04 2.99 2.83 2dkwA2 LYS 56 HE3 -0.20 -0.04 0.02 -0.04 2.99 2.73 2dkwA2 ILE 57 H 0.04 0.43 -0.35 -0.55 8.25 7.82 2dkwA2 ILE 57 HA 0.08 -0.09 0.35 -0.75 4.18 3.76 2dkwA2 ILE 57 HB 0.05 0.13 0.11 -0.04 1.89 2.14 2dkwA2 ILE 57 HG12 0.17 -0.04 -0.01 -0.04 1.49 1.57 2dkwA2 ILE 57 HG13 0.34 0.03 -0.01 -0.04 1.21 1.54 2dkwA2 ILE 57 HG23 0.05 -0.00 0.01 -0.04 0.93 0.96 2dkwA2 ILE 57 HD13 -0.00 -0.01 -0.15 -0.04 0.88 0.68 2dkwA2 ASP 58 H -0.00 0.39 -0.06 -0.55 8.40 8.18 2dkwA2 ASP 58 HA -0.04 -0.03 0.39 -0.75 4.63 4.20 2dkwA2 ASP 58 HB2 -0.02 -0.00 0.18 -0.04 2.71 2.83 2dkwA2 ASP 58 HB3 -0.04 0.16 0.20 -0.04 2.70 2.98 2dkwA2 LYS 59 H -0.07 0.48 -0.42 -0.55 8.42 7.86 2dkwA2 LYS 59 HA -0.14 0.07 0.54 -0.75 4.32 4.03 2dkwA2 LYS 59 HB2 -0.08 0.07 0.07 -0.04 1.87 1.89 2dkwA2 LYS 59 HB3 -0.06 -0.04 0.18 -0.04 1.79 1.83 2dkwA2 LYS 59 HG2 -0.05 -0.04 -0.01 -0.04 1.46 1.32 2dkwA2 LYS 59 HG3 -0.06 -0.01 0.01 -0.04 1.46 1.36 2dkwA2 LYS 59 HD2 -0.06 -0.02 -0.08 -0.04 1.69 1.49 2dkwA2 LYS 59 HD3 -0.08 -0.09 -0.33 -0.04 1.68 1.14 2dkwA2 LYS 59 HE2 -0.05 0.30 -0.01 -0.04 2.99 3.19 2dkwA2 LYS 59 HE3 -0.04 -0.04 -0.07 -0.04 2.99 2.79 2dkwA2 HIS 60 H -0.11 0.43 -0.79 -0.55 8.41 7.40 2dkwA2 HIS 60 HA -0.00 0.03 0.26 -0.75 4.63 4.16 2dkwA2 HIS 60 HB2 -0.01 0.03 -0.21 -0.04 3.26 3.03 2dkwA2 HIS 60 HB3 -0.00 -0.08 0.14 -0.04 3.20 3.21 2dkwA2 HIS 60 HD2 0.01 0.07 0.04 -0.04 6.97 7.05 2dkwA2 HIS 60 HE1 0.00 -0.04 0.01 -0.04 7.75 7.68 2dkwA2 ASN 61 H -0.06 0.52 -0.45 -0.55 8.53 7.99 2dkwA2 ASN 61 HA -0.06 0.09 0.53 -0.75 4.76 4.56 2dkwA2 ASN 61 HB2 -0.19 0.11 0.10 -0.04 2.88 2.86 2dkwA2 ASN 61 HB3 -0.53 -0.21 -0.08 -0.04 2.79 1.92 2dkwA2 ASN 61 HD21 -0.09 0.09 0.04 -0.04 7.03 7.03 2dkwA2 ASN 61 HD22 -0.09 -0.05 0.01 -0.04 7.74 7.58 2dkwA2 TYR 62 H -0.13 0.13 -0.22 -0.55 8.29 7.52 2dkwA2 TYR 62 HA 0.05 0.01 0.53 -0.75 4.56 4.41 2dkwA2 TYR 62 HB2 0.04 0.01 0.09 -0.04 3.06 3.16 2dkwA2 TYR 62 HB3 0.09 0.05 0.01 -0.04 2.98 3.09 2dkwA2 TYR 62 HD2 0.07 -0.01 -0.14 -0.04 7.15 7.02 2dkwA2 TYR 62 HE2 0.10 0.06 -0.08 -0.04 6.85 6.89 2dkwA2 LEU 63 H 0.11 0.25 0.18 -0.55 8.37 8.36 2dkwA2 LEU 63 HA 0.03 0.13 0.49 -0.75 4.35 4.25 2dkwA2 LEU 63 HB2 -0.01 0.00 0.04 -0.04 1.64 1.64 2dkwA2 LEU 63 HB3 0.02 0.15 0.07 -0.04 1.64 1.84 2dkwA2 LEU 63 HG 0.03 -0.20 -0.04 -0.04 1.64 1.38 2dkwA2 LEU 63 HD13 -0.02 -0.04 -0.33 -0.04 0.93 0.50 2dkwA2 LEU 63 HD23 0.01 0.04 0.00 -0.04 0.89 0.90 2dkwA2 THR 64 H 0.08 0.00 -0.03 -0.55 8.28 7.78 2dkwA2 THR 64 HA -0.04 0.26 0.82 -0.75 4.39 4.68 2dkwA2 THR 64 HB 0.00 -0.24 0.13 -0.04 4.32 4.17 2dkwA2 THR 64 HG23 -0.03 0.04 -0.13 -0.04 1.22 1.07 2dkwA2 ALA 65 H -0.01 0.15 0.17 -0.55 8.40 8.16 2dkwA2 ALA 65 HA 0.12 0.22 0.67 -0.75 4.34 4.60 2dkwA2 ALA 65 HB3 0.07 0.05 0.06 -0.04 1.41 1.55 2dkwA2 LYS 66 H 0.02 0.07 0.08 -0.55 8.42 8.04 2dkwA2 LYS 66 HA -0.02 0.14 0.38 -0.75 4.32 4.06 2dkwA2 LYS 66 HB2 0.01 -0.06 0.12 -0.04 1.87 1.89 2dkwA2 LYS 66 HB3 0.00 0.09 -0.06 -0.04 1.79 1.78 2dkwA2 LYS 66 HG2 0.01 0.06 0.03 -0.04 1.46 1.51 2dkwA2 LYS 66 HG3 0.01 -0.03 0.04 -0.04 1.46 1.43 2dkwA2 LYS 66 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2dkwA2 LYS 66 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2dkwA2 LYS 66 HE2 0.01 0.04 -0.01 -0.04 2.99 2.99 2dkwA2 LYS 66 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 2dkwA2 ASP 67 H 0.03 0.01 -0.35 -0.55 8.40 7.54 2dkwA2 ASP 67 HA 0.02 0.11 0.29 -0.75 4.63 4.30 2dkwA2 ASP 67 HB2 0.11 -0.09 -0.04 -0.04 2.71 2.65 2dkwA2 ASP 67 HB3 0.22 0.10 -0.12 -0.04 2.70 2.86 2dkwA2 PHE 68 H 0.02 0.17 -0.40 -0.55 8.34 7.57 2dkwA2 PHE 68 HA -1.26 0.03 0.29 -0.75 4.62 2.92 2dkwA2 PHE 68 HB2 -0.49 0.02 0.08 -0.04 3.15 2.72 2dkwA2 PHE 68 HB3 -0.22 0.17 0.14 -0.04 3.06 3.12 2dkwA2 PHE 68 HD2 -0.41 0.01 -0.01 -0.04 7.28 6.82 2dkwA2 PHE 68 HE2 -0.16 0.00 -0.06 -0.04 7.38 7.12 2dkwA2 PHE 68 HZ -0.17 0.02 -0.06 -0.04 7.32 7.07 2dkwA2 LEU 69 H -0.23 0.39 -0.21 -0.55 8.37 7.78 2dkwA2 LEU 69 HA -0.85 0.01 0.40 -0.75 4.35 3.15 2dkwA2 LEU 69 HB2 -0.24 0.10 0.15 -0.04 1.64 1.60 2dkwA2 LEU 69 HB3 -0.47 -0.01 -0.05 -0.04 1.64 1.07 2dkwA2 LEU 69 HG -0.25 -0.00 -0.00 -0.04 1.64 1.34 2dkwA2 LEU 69 HD13 -0.24 0.00 -0.06 -0.04 0.93 0.59 2dkwA2 LEU 69 HD23 -0.70 0.02 -0.15 -0.04 0.89 0.02 2dkwA2 LYS 70 H -0.16 0.68 -0.07 -0.55 8.42 8.32 2dkwA2 LYS 70 HA -0.06 -0.02 0.30 -0.75 4.32 3.79 2dkwA2 LYS 70 HB2 -0.04 0.21 0.17 -0.04 1.87 2.17 2dkwA2 LYS 70 HB3 -0.02 -0.02 -0.04 -0.04 1.79 1.67 2dkwA2 LYS 70 HG2 -0.01 -0.03 0.02 -0.04 1.46 1.41 2dkwA2 LYS 70 HG3 -0.02 0.09 -0.02 -0.04 1.46 1.45 2dkwA2 LYS 70 HD2 0.01 -0.09 -0.12 -0.04 1.69 1.45 2dkwA2 LYS 70 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2dkwA2 LYS 70 HE2 0.00 0.02 -0.04 -0.04 2.99 2.93 2dkwA2 LYS 70 HE3 0.00 -0.06 -0.09 -0.04 2.99 2.81 2dkwA2 ASP 71 H -0.20 0.39 -0.68 -0.55 8.40 7.36 2dkwA2 ASP 71 HA -0.04 0.06 0.53 -0.75 4.63 4.43 2dkwA2 ASP 71 HB2 -0.16 0.27 0.15 -0.04 2.71 2.92 2dkwA2 ASP 71 HB3 0.00 -0.09 -0.03 -0.04 2.70 2.54 2dkwA2 ILE 72 H -0.37 0.41 0.11 -0.55 8.25 7.85 2dkwA2 ILE 72 HA -0.19 -0.04 0.39 -0.75 4.18 3.59 2dkwA2 ILE 72 HB -0.38 0.08 0.12 -0.04 1.89 1.67 2dkwA2 ILE 72 HG12 -0.89 0.23 0.14 -0.04 1.49 0.93 2dkwA2 ILE 72 HG13 -0.91 -0.03 -0.01 -0.04 1.21 0.21 2dkwA2 ILE 72 HG23 -0.26 -0.02 -0.02 -0.04 0.93 0.59 2dkwA2 ILE 72 HD13 -0.24 -0.02 -0.01 -0.04 0.88 0.57 2dkwA2 ASP 73 H -0.13 0.54 -0.42 -0.55 8.40 7.84 2dkwA2 ASP 73 HA -0.05 0.02 0.36 -0.75 4.63 4.21 2dkwA2 ASP 73 HB2 0.02 -0.03 -0.01 -0.04 2.71 2.65 2dkwA2 ASP 73 HB3 -0.03 0.24 0.02 -0.04 2.70 2.89 2dkwA2 LEU 74 H -0.05 0.43 -0.43 -0.55 8.37 7.77 2dkwA2 LEU 74 HA -0.00 0.04 0.52 -0.75 4.35 4.15 2dkwA2 LEU 74 HB2 -0.01 0.03 0.14 -0.04 1.64 1.75 2dkwA2 LEU 74 HB3 -0.02 0.20 0.18 -0.04 1.64 1.96 2dkwA2 LEU 74 HG -0.01 -0.03 -0.23 -0.04 1.64 1.33 2dkwA2 LEU 74 HD13 0.01 -0.03 0.07 -0.04 0.93 0.94 2dkwA2 LEU 74 HD23 0.00 0.03 -0.06 -0.04 0.89 0.83 2dkwA2 ILE 75 H -0.04 0.37 -0.12 -0.55 8.25 7.91 2dkwA2 ILE 75 HA 0.03 0.06 0.34 -0.75 4.18 3.86 2dkwA2 ILE 75 HB -0.08 0.16 0.09 -0.04 1.89 2.02 2dkwA2 ILE 75 HG12 0.02 -0.03 -0.23 -0.04 1.49 1.21 2dkwA2 ILE 75 HG13 -0.03 0.14 -0.01 -0.04 1.21 1.26 2dkwA2 ILE 75 HG23 0.11 0.01 -0.08 -0.04 0.93 0.93 2dkwA2 ILE 75 HD13 -0.02 -0.04 -0.14 -0.04 0.88 0.65 2dkwA2 CYS 76 H -0.05 0.35 -0.37 -0.55 8.50 7.88 2dkwA2 CYS 76 HA 0.04 0.05 0.43 -0.75 4.58 4.35 2dkwA2 CYS 76 HB2 -0.11 -0.00 0.01 -0.04 2.97 2.83 2dkwA2 CYS 76 HB3 -0.04 0.13 -0.00 -0.04 2.97 3.02 2dkwA2 SER 77 H 0.01 0.26 -0.47 -0.55 8.46 7.72 2dkwA2 SER 77 HA 0.04 0.06 0.47 -0.75 4.49 4.31 2dkwA2 SER 77 HB2 0.03 0.21 0.33 -0.04 3.95 4.47 2dkwA2 SER 77 HB3 0.05 -0.06 0.05 -0.04 3.93 3.93 2dkwA2 ASN 78 H 0.05 0.59 0.09 -0.55 8.53 8.70 2dkwA2 ASN 78 HA 0.20 -0.06 0.52 -0.75 4.76 4.66 2dkwA2 ASN 78 HB2 -0.16 -0.05 0.04 -0.04 2.88 2.67 2dkwA2 ASN 78 HB3 -0.09 0.01 0.10 -0.04 2.79 2.77 2dkwA2 ASN 78 HD21 -0.11 0.04 0.01 -0.04 7.03 6.93 2dkwA2 ASN 78 HD22 -0.03 -0.05 -0.10 -0.04 7.74 7.53 2dkwA2 ALA 79 H 0.10 0.27 -0.55 -0.55 8.40 7.68 2dkwA2 ALA 79 HA 0.11 0.01 0.40 -0.75 4.34 4.11 2dkwA2 ALA 79 HB3 0.33 -0.01 0.14 -0.04 1.41 1.84 2dkwA2 LEU 80 H 0.11 0.12 -0.81 -0.55 8.37 7.25 2dkwA2 LEU 80 HA 0.09 0.17 0.85 -0.75 4.35 4.70 2dkwA2 LEU 80 HB2 0.06 0.04 0.10 -0.04 1.64 1.80 2dkwA2 LEU 80 HB3 0.06 -0.05 0.02 -0.04 1.64 1.62 2dkwA2 LEU 80 HG 0.11 0.07 -0.25 -0.04 1.64 1.53 2dkwA2 LEU 80 HD13 0.04 -0.03 -0.01 -0.04 0.93 0.89 2dkwA2 LEU 80 HD23 0.11 -0.02 -0.06 -0.04 0.89 0.87 2dkwA2 GLU 81 H 0.10 0.61 0.22 -0.55 8.60 8.99 2dkwA2 GLU 81 HA 0.05 0.05 0.37 -0.75 4.29 4.00 2dkwA2 GLU 81 HB2 0.17 0.01 0.16 -0.04 2.09 2.39 2dkwA2 GLU 81 HB3 0.08 -0.02 -0.01 -0.04 1.99 2.00 2dkwA2 GLU 81 HG2 0.03 -0.01 0.03 -0.04 2.34 2.35 2dkwA2 GLU 81 HG3 0.05 0.03 0.08 -0.04 2.34 2.47 2dkwA2 TYR 82 H 0.37 0.06 0.05 -0.55 8.29 8.22 2dkwA2 TYR 82 HA 0.02 0.01 0.33 -0.75 4.56 4.16 2dkwA2 TYR 82 HB2 0.03 0.20 0.18 -0.04 3.06 3.43 2dkwA2 TYR 82 HB3 0.02 -0.04 -0.05 -0.04 2.98 2.87 2dkwA2 TYR 82 HD2 0.03 -0.03 0.03 -0.04 7.15 7.13 2dkwA2 TYR 82 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 2dkwA2 ASN 83 H 0.16 0.16 -0.37 -0.55 8.53 7.93 2dkwA2 ASN 83 HA 0.07 -0.06 0.25 -0.75 4.76 4.27 2dkwA2 ASN 83 HB2 0.08 0.03 -0.22 -0.04 2.88 2.73 2dkwA2 ASN 83 HB3 0.06 0.08 0.00 -0.04 2.79 2.90 2dkwA2 ASN 83 HD21 0.02 0.09 0.04 -0.04 7.03 7.15 2dkwA2 ASN 83 HD22 -0.01 -0.08 0.04 -0.04 7.74 7.65 2dkwA2 PRO 84 HA 0.01 0.10 0.50 -0.51 4.44 4.55 2dkwA2 PRO 84 HB2 0.01 -0.06 -0.07 -0.04 2.28 2.13 2dkwA2 PRO 84 HB3 0.01 0.05 0.13 -0.04 2.02 2.18 2dkwA2 PRO 84 HG2 0.03 -0.07 0.08 -0.04 2.03 2.02 2dkwA2 PRO 84 HG3 0.04 -0.02 0.06 -0.04 2.03 2.06 2dkwA2 PRO 84 HD2 0.05 -0.02 0.14 -0.04 3.68 3.81 2dkwA2 PRO 84 HD3 0.08 0.19 -0.02 -0.04 3.65 3.86 2dkwA2 ASP 85 H 0.01 0.17 0.13 -0.55 8.40 8.17 2dkwA2 ASP 85 HA 0.01 0.10 0.66 -0.75 4.63 4.66 2dkwA2 ASP 85 HB2 0.01 -0.02 0.10 -0.04 2.71 2.76 2dkwA2 ASP 85 HB3 0.01 0.04 0.08 -0.04 2.70 2.79 2dkwA2 LYS 86 H 0.01 0.24 0.10 -0.55 8.42 8.22 2dkwA2 LYS 86 HA 0.00 0.21 0.91 -0.75 4.32 4.70 2dkwA2 LYS 86 HB2 0.01 0.00 -0.17 -0.04 1.87 1.67 2dkwA2 LYS 86 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2dkwA2 LYS 86 HG2 0.00 0.02 0.05 -0.04 1.46 1.49 2dkwA2 LYS 86 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.39 2dkwA2 LYS 86 HD2 0.00 -0.01 -0.10 -0.04 1.69 1.54 2dkwA2 LYS 86 HD3 0.00 0.01 -0.49 -0.04 1.68 1.16 2dkwA2 LYS 86 HE2 0.00 0.00 -0.03 -0.04 2.99 2.93 2dkwA2 LYS 86 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2dkwA2 ASP 87 H 0.01 0.09 0.17 -0.55 8.40 8.12 2dkwA2 ASP 87 HA 0.00 0.25 0.81 -0.75 4.63 4.94 2dkwA2 ASP 87 HB2 -0.00 -0.06 0.09 -0.04 2.71 2.69 2dkwA2 ASP 87 HB3 0.00 0.07 0.07 -0.04 2.70 2.79 2dkwA2 PRO 88 HA 0.00 0.11 0.44 -0.51 4.44 4.49 2dkwA2 PRO 88 HB2 -0.00 0.02 0.06 -0.04 2.28 2.32 2dkwA2 PRO 88 HB3 0.00 0.08 0.13 -0.04 2.02 2.19 2dkwA2 PRO 88 HG2 -0.00 0.03 0.05 -0.04 2.03 2.06 2dkwA2 PRO 88 HG3 -0.00 0.08 0.09 -0.04 2.03 2.17 2dkwA2 PRO 88 HD2 -0.00 0.08 0.25 -0.04 3.68 3.98 2dkwA2 PRO 88 HD3 0.00 0.25 0.24 -0.04 3.65 4.11 2dkwA2 GLY 89 H -0.00 0.11 -0.47 -0.55 8.43 7.52 2dkwA2 GLY 89 HA2 -0.01 0.12 0.60 -0.51 4.01 4.21 2dkwA2 GLY 89 HA3 -0.01 0.07 0.34 -0.51 4.01 3.90 2dkwA2 ASP 90 H 0.01 0.19 -0.71 -0.55 8.40 7.33 2dkwA2 ASP 90 HA 0.01 0.23 0.93 -0.75 4.63 5.05 2dkwA2 ASP 90 HB2 0.01 0.06 -0.00 -0.04 2.71 2.74 2dkwA2 ASP 90 HB3 0.02 0.06 0.08 -0.04 2.70 2.82 2dkwA2 LYS 91 H 0.02 0.17 0.10 -0.55 8.42 8.16 2dkwA2 LYS 91 HA 0.07 0.09 0.37 -0.75 4.32 4.09 2dkwA2 LYS 91 HB2 0.01 0.01 0.14 -0.04 1.87 1.99 2dkwA2 LYS 91 HB3 0.05 0.03 0.05 -0.04 1.79 1.87 2dkwA2 LYS 91 HG2 0.04 0.03 0.08 -0.04 1.46 1.57 2dkwA2 LYS 91 HG3 0.02 -0.04 0.16 -0.04 1.46 1.56 2dkwA2 LYS 91 HD2 0.01 0.01 0.08 -0.04 1.69 1.76 2dkwA2 LYS 91 HD3 0.00 0.06 0.12 -0.04 1.68 1.83 2dkwA2 LYS 91 HE2 0.03 0.00 0.03 -0.04 2.99 3.01 2dkwA2 LYS 91 HE3 0.01 0.01 0.04 -0.04 2.99 3.00 2dkwA2 ILE 92 H 0.01 0.11 -0.38 -0.55 8.25 7.44 2dkwA2 ILE 92 HA -0.01 0.05 0.39 -0.75 4.18 3.85 2dkwA2 ILE 92 HB -0.01 0.05 -0.04 -0.04 1.89 1.85 2dkwA2 ILE 92 HG12 -0.04 0.05 0.01 -0.04 1.49 1.46 2dkwA2 ILE 92 HG13 -0.08 -0.00 0.01 -0.04 1.21 1.10 2dkwA2 ILE 92 HG23 -0.01 0.01 -0.06 -0.04 0.93 0.82 2dkwA2 ILE 92 HD13 -0.02 -0.00 -0.00 -0.04 0.88 0.81 2dkwA2 ILE 93 H 0.04 0.27 -0.29 -0.55 8.25 7.72 2dkwA2 ILE 93 HA 0.07 -0.03 0.41 -0.75 4.18 3.88 2dkwA2 ILE 93 HB 0.05 0.18 0.20 -0.04 1.89 2.28 2dkwA2 ILE 93 HG12 -0.00 -0.02 0.20 -0.04 1.49 1.62 2dkwA2 ILE 93 HG13 -0.02 0.03 0.16 -0.04 1.21 1.34 2dkwA2 ILE 93 HG23 0.03 -0.01 -0.00 -0.04 0.93 0.91 2dkwA2 ILE 93 HD13 -0.10 -0.02 0.07 -0.04 0.88 0.80 2dkwA2 ARG 94 H 0.11 0.40 -0.22 -0.55 8.46 8.19 2dkwA2 ARG 94 HA 0.11 0.02 0.41 -0.75 4.34 4.12 2dkwA2 ARG 94 HB2 0.12 0.22 0.18 -0.04 1.90 2.37 2dkwA2 ARG 94 HB3 0.04 -0.04 -0.00 -0.04 1.80 1.76 2dkwA2 ARG 94 HG2 0.05 -0.02 0.02 -0.04 1.67 1.68 2dkwA2 ARG 94 HG3 0.07 0.01 0.04 -0.04 1.67 1.75 2dkwA2 ARG 94 HD2 0.07 0.03 -0.04 -0.04 3.22 3.24 2dkwA2 ARG 94 HD3 0.07 -0.04 -0.02 -0.04 3.22 3.19 2dkwA2 HIS 95 H 0.26 0.34 -0.17 -0.55 8.41 8.29 2dkwA2 HIS 95 HA 0.05 0.01 0.38 -0.75 4.63 4.31 2dkwA2 HIS 95 HB2 0.04 0.15 0.22 -0.04 3.26 3.63 2dkwA2 HIS 95 HB3 0.04 -0.03 -0.01 -0.04 3.20 3.16 2dkwA2 HIS 95 HD2 0.03 0.14 0.01 -0.04 6.97 7.10 2dkwA2 HIS 95 HE1 0.01 -0.01 -0.01 -0.04 7.75 7.70 2dkwA2 ARG 96 H 0.20 0.51 -0.13 -0.55 8.46 8.49 2dkwA2 ARG 96 HA 0.16 0.03 0.47 -0.75 4.34 4.25 2dkwA2 ARG 96 HB2 0.28 0.07 0.24 -0.04 1.90 2.45 2dkwA2 ARG 96 HB3 0.36 -0.01 0.05 -0.04 1.80 2.16 2dkwA2 ARG 96 HG2 0.01 -0.00 0.07 -0.04 1.67 1.70 2dkwA2 ARG 96 HG3 0.09 -0.01 0.04 -0.04 1.67 1.74 2dkwA2 ARG 96 HD2 0.05 -0.02 -0.10 -0.04 3.22 3.11 2dkwA2 ARG 96 HD3 0.05 0.03 0.07 -0.04 3.22 3.33 2dkwA2 ALA 97 H 0.37 0.76 0.13 -0.55 8.40 9.11 2dkwA2 ALA 97 HA -0.16 -0.04 0.39 -0.75 4.34 3.78 2dkwA2 ALA 97 HB3 0.25 0.05 0.11 -0.04 1.41 1.78 2dkwA2 CYS 98 H 0.08 0.52 0.02 -0.55 8.50 8.57 2dkwA2 CYS 98 HA -0.01 -0.04 0.34 -0.75 4.58 4.13 2dkwA2 CYS 98 HB2 -0.01 0.27 0.12 -0.04 2.97 3.31 2dkwA2 CYS 98 HB3 -0.03 -0.07 0.00 -0.04 2.97 2.84 2dkwA2 THR 99 H 0.08 0.31 -0.81 -0.55 8.28 7.31 2dkwA2 THR 99 HA 0.04 -0.02 0.57 -0.75 4.39 4.23 2dkwA2 THR 99 HB 0.20 0.21 0.27 -0.04 4.32 4.96 2dkwA2 THR 99 HG23 0.18 -0.05 -0.04 -0.04 1.22 1.26 2dkwA2 LEU 100 H 0.08 0.72 0.16 -0.55 8.37 8.78 2dkwA2 LEU 100 HA -0.53 -0.04 0.44 -0.75 4.35 3.47 2dkwA2 LEU 100 HB2 -0.29 -0.02 0.10 -0.04 1.64 1.40 2dkwA2 LEU 100 HB3 -0.33 0.19 0.25 -0.04 1.64 1.71 2dkwA2 LEU 100 HG -0.43 -0.05 -0.29 -0.04 1.64 0.83 2dkwA2 LEU 100 HD13 -0.86 -0.02 0.04 -0.04 0.93 0.04 2dkwA2 LEU 100 HD23 -0.57 -0.00 -0.05 -0.04 0.89 0.23 2dkwA2 LYS 101 H -0.10 0.52 -0.23 -0.55 8.42 8.05 2dkwA2 LYS 101 HA -0.06 -0.01 0.33 -0.75 4.32 3.83 2dkwA2 LYS 101 HB2 -0.07 0.03 0.04 -0.04 1.87 1.83 2dkwA2 LYS 101 HB3 -0.05 0.12 0.06 -0.04 1.79 1.88 2dkwA2 LYS 101 HG2 -0.10 -0.00 -0.14 -0.04 1.46 1.17 2dkwA2 LYS 101 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.34 2dkwA2 LYS 101 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.54 2dkwA2 LYS 101 HD3 -0.05 0.02 -0.03 -0.04 1.68 1.58 2dkwA2 LYS 101 HE2 -0.06 0.05 -0.01 -0.04 2.99 2.93 2dkwA2 LYS 101 HE3 -0.11 -0.02 -0.05 -0.04 2.99 2.77 2dkwA2 ASP 102 H -0.03 0.36 -0.18 -0.55 8.40 8.00 2dkwA2 ASP 102 HA -0.01 0.02 0.40 -0.75 4.63 4.29 2dkwA2 ASP 102 HB2 -0.01 -0.04 0.06 -0.04 2.71 2.69 2dkwA2 ASP 102 HB3 -0.02 0.10 0.17 -0.04 2.70 2.91 2dkwA2 THR 103 H -0.03 0.72 -0.07 -0.55 8.28 8.35 2dkwA2 THR 103 HA 0.00 -0.00 0.40 -0.75 4.39 4.03 2dkwA2 THR 103 HB -0.25 0.04 0.20 -0.04 4.32 4.27 2dkwA2 THR 103 HG23 0.01 -0.02 -0.01 -0.04 1.22 1.15 2dkwA2 ALA 104 H -0.17 0.70 -0.02 -0.55 8.40 8.36 2dkwA2 ALA 104 HA -0.11 -0.01 0.39 -0.75 4.34 3.86 2dkwA2 ALA 104 HB3 -0.22 0.02 0.10 -0.04 1.41 1.27 2dkwA2 HIS 105 H 0.05 0.56 -0.20 -0.55 8.41 8.27 2dkwA2 HIS 105 HA -0.03 -0.06 0.40 -0.75 4.63 4.19 2dkwA2 HIS 105 HB2 -0.05 0.20 0.16 -0.04 3.26 3.52 2dkwA2 HIS 105 HB3 -0.03 -0.05 0.02 -0.04 3.20 3.10 2dkwA2 HIS 105 HD2 -0.11 0.22 0.06 -0.04 6.97 7.09 2dkwA2 HIS 105 HE1 -0.06 -0.03 -0.05 -0.04 7.75 7.57 2dkwA2 ALA 106 H 0.04 0.43 -0.48 -0.55 8.40 7.85 2dkwA2 ALA 106 HA 0.05 0.02 0.52 -0.75 4.34 4.18 2dkwA2 ALA 106 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 2dkwA2 ILE 107 H 0.01 0.71 0.16 -0.55 8.25 8.58 2dkwA2 ILE 107 HA 0.03 0.01 0.39 -0.75 4.18 3.86 2dkwA2 ILE 107 HB -0.02 0.06 0.15 -0.04 1.89 2.03 2dkwA2 ILE 107 HG12 0.01 -0.03 0.06 -0.04 1.49 1.48 2dkwA2 ILE 107 HG13 -0.00 0.11 0.13 -0.04 1.21 1.41 2dkwA2 ILE 107 HG23 -0.03 -0.02 -0.05 -0.04 0.93 0.79 2dkwA2 ILE 107 HD13 -0.03 -0.01 -0.03 -0.04 0.88 0.77 2dkwA2 ILE 108 H 0.03 0.51 -0.23 -0.55 8.25 8.02 2dkwA2 ILE 108 HA 0.24 -0.07 0.42 -0.75 4.18 4.01 2dkwA2 ILE 108 HB 0.02 0.09 0.08 -0.04 1.89 2.04 2dkwA2 ILE 108 HG12 0.04 0.21 0.12 -0.04 1.49 1.82 2dkwA2 ILE 108 HG13 0.04 -0.07 -0.03 -0.04 1.21 1.12 2dkwA2 ILE 108 HG23 0.16 -0.03 -0.12 -0.04 0.93 0.91 2dkwA2 ILE 108 HD13 0.17 -0.03 -0.01 -0.04 0.88 0.97 2dkwA2 ALA 109 H 0.06 0.41 -0.22 -0.55 8.40 8.11 2dkwA2 ALA 109 HA 0.06 -0.05 0.35 -0.75 4.34 3.94 2dkwA2 ALA 109 HB3 0.06 -0.00 0.16 -0.04 1.41 1.58 2dkwA2 ALA 110 H 0.06 0.52 -0.33 -0.55 8.40 8.11 2dkwA2 ALA 110 HA 0.04 0.01 0.46 -0.75 4.34 4.10 2dkwA2 ALA 110 HB3 0.05 0.00 0.07 -0.04 1.41 1.49 2dkwA2 GLU 111 H 0.11 0.57 0.10 -0.55 8.60 8.84 2dkwA2 GLU 111 HA 0.07 -0.02 0.41 -0.75 4.29 3.99 2dkwA2 GLU 111 HB2 0.42 -0.01 0.20 -0.04 2.09 2.66 2dkwA2 GLU 111 HB3 0.31 -0.10 0.01 -0.04 1.99 2.18 2dkwA2 GLU 111 HG2 0.11 -0.03 0.04 -0.04 2.34 2.41 2dkwA2 GLU 111 HG3 0.13 0.13 0.12 -0.04 2.34 2.67 2dkwA2 LEU 112 H 0.23 0.20 0.11 -0.55 8.37 8.35 2dkwA2 LEU 112 HA -0.05 -0.20 0.37 -0.75 4.35 3.71 2dkwA2 LEU 112 HB2 0.19 -0.08 0.16 -0.04 1.64 1.87 2dkwA2 LEU 112 HB3 0.09 0.12 0.01 -0.04 1.64 1.82 2dkwA2 LEU 112 HG 0.04 0.02 -0.11 -0.04 1.64 1.55 2dkwA2 LEU 112 HD13 0.03 -0.04 0.01 -0.04 0.93 0.89 2dkwA2 LEU 112 HD23 0.08 -0.03 -0.07 -0.04 0.89 0.82 2dkwA2 ASP 113 H 0.05 -0.07 0.27 -0.55 8.40 8.10 2dkwA2 ASP 113 HA 0.02 0.42 0.91 -0.75 4.63 5.23 2dkwA2 ASP 113 HB2 0.03 -0.12 0.23 -0.04 2.71 2.81 2dkwA2 ASP 113 HB3 0.02 -0.19 0.18 -0.04 2.70 2.68 2dkwA2 PRO 114 HA 0.01 0.09 0.44 -0.51 4.44 4.48 2dkwA2 PRO 114 HB2 0.01 0.04 0.06 -0.04 2.28 2.34 2dkwA2 PRO 114 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 2dkwA2 PRO 114 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 2dkwA2 PRO 114 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 2dkwA2 PRO 114 HD2 0.02 0.09 0.29 -0.04 3.68 4.04 2dkwA2 PRO 114 HD3 0.02 0.33 0.26 -0.04 3.65 4.21 2dkwA2 GLU 115 H 0.03 0.08 -0.34 -0.55 8.60 7.83 2dkwA2 GLU 115 HA 0.01 0.23 0.78 -0.75 4.29 4.56 2dkwA2 GLU 115 HB2 0.03 0.05 0.01 -0.04 2.09 2.14 2dkwA2 GLU 115 HB3 0.02 0.06 0.03 -0.04 1.99 2.06 2dkwA2 GLU 115 HG2 0.02 0.00 0.08 -0.04 2.34 2.40 2dkwA2 GLU 115 HG3 0.06 -0.07 0.01 -0.04 2.34 2.30 2dkwA2 PHE 116 H 0.12 0.05 -0.07 -0.55 8.34 7.89 2dkwA2 PHE 116 HA -0.06 0.18 0.62 -0.75 4.62 4.60 2dkwA2 PHE 116 HB2 -0.10 0.05 0.10 -0.04 3.15 3.16 2dkwA2 PHE 116 HB3 -0.13 -0.03 0.17 -0.04 3.06 3.03 2dkwA2 PHE 116 HD2 -0.19 -0.01 0.01 -0.04 7.28 7.05 2dkwA2 PHE 116 HE2 -0.21 -0.00 -0.01 -0.04 7.38 7.11 2dkwA2 PHE 116 HZ -0.10 0.03 -0.05 -0.04 7.32 7.16 2dkwA2 ASN 117 H 0.01 0.54 0.03 -0.55 8.53 8.57 2dkwA2 ASN 117 HA -0.24 0.04 0.52 -0.75 4.76 4.32 2dkwA2 ASN 117 HB2 -0.02 0.11 0.08 -0.04 2.88 3.01 2dkwA2 ASN 117 HB3 -0.02 0.06 0.06 -0.04 2.79 2.85 2dkwA2 ASN 117 HD21 -0.02 0.09 -0.12 -0.04 7.03 6.95 2dkwA2 ASN 117 HD22 -0.01 -0.05 -0.04 -0.04 7.74 7.59 2dkwA2 LYS 118 H -0.05 0.21 -0.39 -0.55 8.42 7.64 2dkwA2 LYS 118 HA -0.05 0.04 0.38 -0.75 4.32 3.94 2dkwA2 LYS 118 HB2 -0.02 -0.01 0.09 -0.04 1.87 1.89 2dkwA2 LYS 118 HB3 -0.02 0.22 0.15 -0.04 1.79 2.10 2dkwA2 LYS 118 HG2 -0.02 0.10 -0.04 -0.04 1.46 1.45 2dkwA2 LYS 118 HG3 -0.02 -0.03 -0.30 -0.04 1.46 1.07 2dkwA2 LYS 118 HD2 -0.01 -0.04 0.04 -0.04 1.69 1.64 2dkwA2 LYS 118 HD3 -0.00 0.17 0.21 -0.04 1.68 2.01 2dkwA2 LYS 118 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 2dkwA2 LYS 118 HE3 -0.00 -0.02 0.03 -0.04 2.99 2.95 2dkwA2 LEU 119 H -0.11 0.14 -0.68 -0.55 8.37 7.17 2dkwA2 LEU 119 HA -0.06 0.10 0.49 -0.75 4.35 4.12 2dkwA2 LEU 119 HB2 -0.15 0.14 0.15 -0.04 1.64 1.74 2dkwA2 LEU 119 HB3 -0.07 -0.06 0.05 -0.04 1.64 1.52 2dkwA2 LEU 119 HG -0.01 0.20 0.11 -0.04 1.64 1.89 2dkwA2 LEU 119 HD13 0.07 -0.02 0.02 -0.04 0.93 0.95 2dkwA2 LEU 119 HD23 -0.01 -0.01 0.03 -0.04 0.89 0.85 2dkwA2 CYS 120 H -0.25 0.26 -0.27 -0.55 8.50 7.69 2dkwA2 CYS 120 HA -0.17 0.10 0.53 -0.75 4.58 4.29 2dkwA2 CYS 120 HB2 -0.23 0.03 0.33 -0.04 2.97 3.06 2dkwA2 CYS 120 HB3 -0.15 0.03 0.16 -0.04 2.97 2.97 2dkwA2 GLU 121 H -0.10 0.43 0.09 -0.55 8.60 8.48 2dkwA2 GLU 121 HA -0.04 -0.01 0.34 -0.75 4.29 3.83 2dkwA2 GLU 121 HB2 -0.02 0.03 0.07 -0.04 2.09 2.12 2dkwA2 GLU 121 HB3 -0.03 -0.11 0.14 -0.04 1.99 1.94 2dkwA2 GLU 121 HG2 -0.05 0.13 0.11 -0.04 2.34 2.48 2dkwA2 GLU 121 HG3 -0.04 0.18 -0.10 -0.04 2.34 2.34 2dkwA2 GLU 122 H -0.06 0.11 -1.01 -0.55 8.60 7.09 2dkwA2 GLU 122 HA -0.03 0.02 0.40 -0.75 4.29 3.93 2dkwA2 GLU 122 HB2 -0.04 0.28 0.20 -0.04 2.09 2.49 2dkwA2 GLU 122 HB3 -0.04 0.12 0.13 -0.04 1.99 2.15 2dkwA2 GLU 122 HG2 -0.02 -0.02 0.03 -0.04 2.34 2.29 2dkwA2 GLU 122 HG3 -0.02 -0.06 0.00 -0.04 2.34 2.22 2dkwA2 ILE 123 H -0.05 0.42 -0.02 -0.55 8.25 8.05 2dkwA2 ILE 123 HA -0.02 -0.10 0.48 -0.75 4.18 3.78 2dkwA2 ILE 123 HB -0.04 0.08 0.15 -0.04 1.89 2.03 2dkwA2 ILE 123 HG12 -0.03 0.28 0.27 -0.04 1.49 1.97 2dkwA2 ILE 123 HG13 -0.04 0.01 0.21 -0.04 1.21 1.34 2dkwA2 ILE 123 HG23 -0.02 -0.03 -0.02 -0.04 0.93 0.81 2dkwA2 ILE 123 HD13 -0.05 -0.05 0.12 -0.04 0.88 0.85 2dkwA2 LYS 124 H -0.03 0.20 -0.37 -0.55 8.42 7.67 2dkwA2 LYS 124 HA -0.01 -0.02 0.27 -0.75 4.32 3.80 2dkwA2 LYS 124 HB2 -0.02 -0.13 0.10 -0.04 1.87 1.78 2dkwA2 LYS 124 HB3 -0.01 0.11 0.07 -0.04 1.79 1.91 2dkwA2 LYS 124 HG2 -0.00 0.05 -0.08 -0.04 1.46 1.38 2dkwA2 LYS 124 HG3 0.00 -0.03 0.04 -0.04 1.46 1.43 2dkwA2 LYS 124 HD2 0.01 -0.14 -0.00 -0.04 1.69 1.52 2dkwA2 LYS 124 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 2dkwA2 LYS 124 HE2 0.01 -0.07 -0.01 -0.04 2.99 2.88 2dkwA2 LYS 124 HE3 0.01 0.07 -0.02 -0.04 2.99 3.00 2dkwA2 GLU 125 H -0.01 0.18 -0.34 -0.55 8.60 7.87 2dkwA2 GLU 125 HA -0.01 0.16 0.85 -0.75 4.29 4.54 2dkwA2 GLU 125 HB2 -0.01 -0.02 0.01 -0.04 2.09 2.03 2dkwA2 GLU 125 HB3 -0.01 -0.08 0.01 -0.04 1.99 1.88 2dkwA2 GLU 125 HG2 -0.01 0.14 0.21 -0.04 2.34 2.63 2dkwA2 GLU 125 HG3 -0.01 0.02 0.04 -0.04 2.34 2.35 2dkwA2 SER 126 H -0.01 0.41 0.21 -0.55 8.46 8.52 2dkwA2 SER 126 HA -0.01 -0.05 0.40 -0.75 4.49 4.07 2dkwA2 SER 126 HB2 -0.01 -0.05 0.14 -0.04 3.95 3.99 2dkwA2 SER 126 HB3 -0.02 -0.09 0.02 -0.04 3.93 3.81 2dkwA2 GLY 127 H -0.01 0.07 0.10 -0.55 8.43 8.04 2dkwA2 GLY 127 HA2 -0.01 0.01 0.64 -0.51 4.01 4.14 2dkwA2 GLY 127 HA3 -0.01 -0.11 0.34 -0.51 4.01 3.72 2dkwA2 PRO 128 HA -0.00 0.11 0.44 -0.51 4.44 4.49 2dkwA2 PRO 128 HB2 -0.00 0.02 0.03 -0.04 2.28 2.29 2dkwA2 PRO 128 HB3 -0.00 0.03 0.14 -0.04 2.02 2.15 2dkwA2 PRO 128 HG2 -0.00 -0.04 0.03 -0.04 2.03 1.97 2dkwA2 PRO 128 HG3 -0.00 0.05 0.11 -0.04 2.03 2.15 2dkwA2 PRO 128 HD2 -0.01 -0.04 0.23 -0.04 3.68 3.83 2dkwA2 PRO 128 HD3 -0.01 0.17 0.27 -0.04 3.65 4.04 2dkwA2 SER 129 H -0.00 0.20 0.22 -0.55 8.46 8.33 2dkwA2 SER 129 HA 0.00 0.11 0.74 -0.75 4.49 4.59 2dkwA2 SER 129 HB2 -0.00 0.23 -0.17 -0.04 3.95 3.97 2dkwA2 SER 129 HB3 0.00 0.03 -0.07 -0.04 3.93 3.85 2dkwA2 SER 130 H 0.00 0.00 0.14 -0.55 8.46 8.05 2dkwA2 SER 130 HA 0.00 0.24 0.94 -0.75 4.49 4.91 2dkwA2 SER 130 HB2 0.00 0.04 -0.10 -0.04 3.95 3.85 2dkwA2 SER 130 HB3 0.00 -0.07 0.09 -0.04 3.93 3.91 2dkwA2 GLY 131 H 0.00 0.00 0.11 -0.55 8.43 7.99 2dkwA2 GLY 131 HA2 -0.00 0.17 0.37 -0.51 4.01 4.03 2dkwA2 GLY 131 HA3 -0.00 0.07 0.22 -0.51 4.01 3.79