============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 17 1.000 1.471 -2.238 -9.611 -99.200 -91.000 TRP 28 1.040 1.061 5.891 -6.919 -99.200 -91.000 TRP6 28 1.020 -1.178 5.490 -6.294 -99.200 -91.000 PHE 32 1.000 2.366 -6.901 -4.241 -99.200 -91.000 TYR 33 0.840 -5.182 -6.973 1.653 -99.200 -91.000 TRP 36 1.040 -6.026 -16.386 1.410 -99.200 -91.000 TRP6 36 1.020 -3.676 -16.298 1.599 -99.200 -91.000 HIS 39 0.900 1.930 -13.576 9.081 -99.200 -91.000 TRP 47 1.040 -0.914 -0.351 3.668 -99.200 -91.000 TRP6 47 1.020 1.435 -0.288 3.459 -99.200 -91.000 TYR 79 0.840 6.746 -5.680 -9.688 -99.200 -91.000 PHE 84 1.000 1.093 -13.053 -0.283 -99.200 -91.000 PHE 90 1.000 6.193 -1.072 -7.586 -99.200 -91.000 TYR 99 0.840 9.279 -0.850 4.787 -99.200 -91.000 PHE 116 1.000 7.337 15.029 1.677 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5dA4 GLY 1 HA2 0.01 -0.02 0.15 -0.51 4.01 3.64 1x5dA4 GLY 1 HA3 0.01 -0.09 0.20 -0.51 4.01 3.62 1x5dA4 SER 2 H 0.01 0.14 0.02 -0.55 8.46 8.09 1x5dA4 SER 2 HA 0.03 0.17 0.98 -0.75 4.49 4.92 1x5dA4 SER 2 HB2 0.02 -0.01 0.16 -0.04 3.95 4.08 1x5dA4 SER 2 HB3 0.05 0.00 0.03 -0.04 3.93 3.97 1x5dA4 SER 3 H 0.03 0.31 0.10 -0.55 8.46 8.35 1x5dA4 SER 3 HA 0.02 0.23 0.50 -0.75 4.49 4.49 1x5dA4 SER 3 HB2 0.01 -0.01 -0.20 -0.04 3.95 3.71 1x5dA4 SER 3 HB3 0.01 -0.20 -0.00 -0.04 3.93 3.70 1x5dA4 GLY 4 H 0.04 0.36 0.11 -0.55 8.43 8.39 1x5dA4 GLY 4 HA2 0.04 0.22 0.91 -0.51 4.01 4.66 1x5dA4 GLY 4 HA3 0.06 0.02 0.31 -0.51 4.01 3.89 1x5dA4 SER 5 H 0.02 0.15 -0.22 -0.55 8.46 7.86 1x5dA4 SER 5 HA 0.01 0.02 0.27 -0.75 4.49 4.03 1x5dA4 SER 5 HB2 0.02 0.22 -0.18 -0.04 3.95 3.96 1x5dA4 SER 5 HB3 0.01 -0.03 0.23 -0.04 3.93 4.11 1x5dA4 SER 6 H 0.01 0.09 -0.23 -0.55 8.46 7.79 1x5dA4 SER 6 HA 0.00 -0.01 0.43 -0.75 4.49 4.15 1x5dA4 SER 6 HB2 0.02 0.04 -0.30 -0.04 3.95 3.67 1x5dA4 SER 6 HB3 0.02 -0.05 -0.07 -0.04 3.93 3.78 1x5dA4 GLY 7 H -0.01 0.11 0.09 -0.55 8.43 8.07 1x5dA4 GLY 7 HA2 -0.03 0.07 0.32 -0.51 4.01 3.86 1x5dA4 GLY 7 HA3 -0.03 -0.01 0.39 -0.51 4.01 3.85 1x5dA4 ASP 8 H -0.06 0.19 0.19 -0.55 8.40 8.17 1x5dA4 ASP 8 HA -0.03 0.22 0.79 -0.75 4.63 4.86 1x5dA4 ASP 8 HB2 -0.07 -0.04 0.06 -0.04 2.71 2.62 1x5dA4 ASP 8 HB3 -0.11 -0.04 0.02 -0.04 2.70 2.53 1x5dA4 VAL 9 H 0.01 0.33 -0.35 -0.55 8.24 7.68 1x5dA4 VAL 9 HA 0.06 0.20 0.54 -0.75 4.13 4.16 1x5dA4 VAL 9 HB 0.11 0.04 0.02 -0.04 2.12 2.25 1x5dA4 VAL 9 HG13 0.32 -0.01 -0.16 -0.04 0.97 1.08 1x5dA4 VAL 9 HG23 0.16 -0.01 -0.17 -0.04 0.95 0.89 1x5dA4 ILE 10 H 0.13 0.51 0.48 -0.55 8.25 8.82 1x5dA4 ILE 10 HA 0.10 0.10 0.71 -0.75 4.18 4.32 1x5dA4 ILE 10 HB 0.30 -0.06 0.03 -0.04 1.89 2.12 1x5dA4 ILE 10 HG12 0.08 -0.00 -0.08 -0.04 1.49 1.45 1x5dA4 ILE 10 HG13 0.03 0.17 0.02 -0.04 1.21 1.38 1x5dA4 ILE 10 HG23 0.25 0.02 -0.12 -0.04 0.93 1.03 1x5dA4 ILE 10 HD13 -0.06 -0.02 -0.05 -0.04 0.88 0.71 1x5dA4 GLU 11 H 0.08 0.18 0.10 -0.55 8.60 8.42 1x5dA4 GLU 11 HA 0.06 0.24 0.91 -0.75 4.29 4.75 1x5dA4 GLU 11 HB2 0.06 0.00 0.00 -0.04 2.09 2.11 1x5dA4 GLU 11 HB3 0.04 0.01 0.10 -0.04 1.99 2.10 1x5dA4 GLU 11 HG2 0.01 -0.01 -0.18 -0.04 2.34 2.11 1x5dA4 GLU 11 HG3 0.01 0.01 0.06 -0.04 2.34 2.38 1x5dA4 LEU 12 H 0.00 0.38 0.25 -0.55 8.37 8.46 1x5dA4 LEU 12 HA -0.03 0.24 0.85 -0.75 4.35 4.66 1x5dA4 LEU 12 HB2 0.01 -0.04 -0.11 -0.04 1.64 1.46 1x5dA4 LEU 12 HB3 -0.05 -0.02 -0.18 -0.04 1.64 1.34 1x5dA4 LEU 12 HG 0.02 -0.03 -0.40 -0.04 1.64 1.19 1x5dA4 LEU 12 HD13 -0.36 -0.00 -0.12 -0.04 0.93 0.41 1x5dA4 LEU 12 HD23 -0.21 0.02 -0.12 -0.04 0.89 0.54 1x5dA4 THR 13 H -0.00 0.11 -0.11 -0.55 8.28 7.73 1x5dA4 THR 13 HA -0.01 0.28 0.87 -0.75 4.39 4.78 1x5dA4 THR 13 HB -0.01 -0.09 0.19 -0.04 4.32 4.36 1x5dA4 THR 13 HG23 -0.01 0.08 -0.13 -0.04 1.22 1.13 1x5dA4 ASP 14 H -0.02 0.26 0.16 -0.55 8.40 8.26 1x5dA4 ASP 14 HA -0.06 0.08 0.39 -0.75 4.63 4.28 1x5dA4 ASP 14 HB2 -0.02 0.09 0.12 -0.04 2.71 2.85 1x5dA4 ASP 14 HB3 -0.04 0.06 0.15 -0.04 2.70 2.82 1x5dA4 ASP 15 H -0.01 -0.06 -0.38 -0.55 8.40 7.41 1x5dA4 ASP 15 HA -0.00 0.27 0.93 -0.75 4.63 5.08 1x5dA4 ASP 15 HB2 -0.01 -0.02 0.03 -0.04 2.71 2.67 1x5dA4 ASP 15 HB3 -0.01 0.09 0.04 -0.04 2.70 2.77 1x5dA4 SER 16 H -0.00 -0.12 -0.15 -0.55 8.46 7.64 1x5dA4 SER 16 HA -0.06 0.25 0.73 -0.75 4.49 4.66 1x5dA4 SER 16 HB2 -0.02 -0.00 0.06 -0.04 3.95 3.94 1x5dA4 SER 16 HB3 -0.03 -0.18 0.15 -0.04 3.93 3.83 1x5dA4 PHE 17 H 0.07 0.07 -0.49 -0.55 8.34 7.44 1x5dA4 PHE 17 HA -0.25 0.22 0.74 -0.75 4.62 4.58 1x5dA4 PHE 17 HB2 -0.14 -0.05 -0.13 -0.04 3.15 2.80 1x5dA4 PHE 17 HB3 -0.11 0.01 -0.00 -0.04 3.06 2.92 1x5dA4 PHE 17 HD2 -0.18 -0.03 -0.43 -0.04 7.28 6.61 1x5dA4 PHE 17 HE2 -0.27 0.03 -0.12 -0.04 7.38 6.98 1x5dA4 PHE 17 HZ -1.28 0.08 -0.09 -0.04 7.32 5.98 1x5dA4 ASP 18 H 0.08 0.06 -0.12 -0.55 8.40 7.87 1x5dA4 ASP 18 HA -0.10 0.21 0.77 -0.75 4.63 4.76 1x5dA4 ASP 18 HB2 0.01 0.04 0.08 -0.04 2.71 2.80 1x5dA4 ASP 18 HB3 0.05 0.09 0.06 -0.04 2.70 2.85 1x5dA4 LYS 19 H -0.07 0.21 0.04 -0.55 8.42 8.04 1x5dA4 LYS 19 HA -0.08 0.11 0.34 -0.75 4.32 3.93 1x5dA4 LYS 19 HB2 -0.05 0.06 0.12 -0.04 1.87 1.95 1x5dA4 LYS 19 HB3 -0.05 0.03 0.17 -0.04 1.79 1.89 1x5dA4 LYS 19 HG2 -0.09 -0.12 -0.03 -0.04 1.46 1.17 1x5dA4 LYS 19 HG3 -0.09 0.08 -0.36 -0.04 1.46 1.05 1x5dA4 LYS 19 HD2 -0.04 0.01 0.01 -0.04 1.69 1.63 1x5dA4 LYS 19 HD3 -0.04 0.02 -0.01 -0.04 1.68 1.61 1x5dA4 LYS 19 HE2 -0.03 -0.02 -0.04 -0.04 2.99 2.86 1x5dA4 LYS 19 HE3 -0.05 -0.02 -0.06 -0.04 2.99 2.82 1x5dA4 ASN 20 H -0.31 -0.18 -1.24 -0.55 8.53 6.26 1x5dA4 ASN 20 HA -0.29 0.24 0.70 -0.75 4.76 4.65 1x5dA4 ASN 20 HB2 -0.49 0.08 -0.18 -0.04 2.88 2.24 1x5dA4 ASN 20 HB3 -0.84 0.03 -0.11 -0.04 2.79 1.83 1x5dA4 ASN 20 HD21 -0.06 -0.04 -0.03 -0.04 7.03 6.86 1x5dA4 ASN 20 HD22 -0.12 0.03 -0.02 -0.04 7.74 7.58 1x5dA4 VAL 21 H -0.59 -0.07 -0.34 -0.55 8.24 6.69 1x5dA4 VAL 21 HA -1.50 0.23 0.80 -0.75 4.13 2.90 1x5dA4 VAL 21 HB -0.77 0.04 0.30 -0.04 2.12 1.65 1x5dA4 VAL 21 HG13 -0.23 0.01 -0.08 -0.04 0.97 0.62 1x5dA4 VAL 21 HG23 -1.23 0.02 -0.06 -0.04 0.95 -0.36 1x5dA4 LEU 22 H -0.27 0.24 0.28 -0.55 8.37 8.08 1x5dA4 LEU 22 HA -0.03 0.15 0.43 -0.75 4.35 4.15 1x5dA4 LEU 22 HB2 -0.05 -0.02 -0.05 -0.04 1.64 1.48 1x5dA4 LEU 22 HB3 -0.00 0.00 0.06 -0.04 1.64 1.66 1x5dA4 LEU 22 HG -0.07 -0.11 0.23 -0.04 1.64 1.65 1x5dA4 LEU 22 HD13 0.05 -0.01 -0.01 -0.04 0.93 0.91 1x5dA4 LEU 22 HD23 0.01 0.02 -0.01 -0.04 0.89 0.87 1x5dA4 ASP 23 H -0.15 0.16 -0.47 -0.55 8.40 7.40 1x5dA4 ASP 23 HA -0.02 0.05 0.38 -0.75 4.63 4.28 1x5dA4 ASP 23 HB2 -0.08 -0.18 0.02 -0.04 2.71 2.43 1x5dA4 ASP 23 HB3 -0.07 0.14 -0.12 -0.04 2.70 2.62 1x5dA4 SER 24 H -0.02 0.36 -1.08 -0.55 8.46 7.17 1x5dA4 SER 24 HA 0.09 0.08 0.81 -0.75 4.49 4.71 1x5dA4 SER 24 HB2 0.19 0.03 -0.23 -0.04 3.95 3.90 1x5dA4 SER 24 HB3 0.41 0.16 0.04 -0.04 3.93 4.49 1x5dA4 GLU 25 H 0.09 0.14 0.07 -0.55 8.60 8.35 1x5dA4 GLU 25 HA 0.08 0.15 0.62 -0.75 4.29 4.39 1x5dA4 GLU 25 HB2 0.05 -0.01 0.11 -0.04 2.09 2.20 1x5dA4 GLU 25 HB3 0.05 0.01 0.21 -0.04 1.99 2.21 1x5dA4 GLU 25 HG2 0.03 -0.01 0.01 -0.04 2.34 2.33 1x5dA4 GLU 25 HG3 0.05 0.05 -0.08 -0.04 2.34 2.31 1x5dA4 ASP 26 H 0.20 0.14 -0.76 -0.55 8.40 7.43 1x5dA4 ASP 26 HA 0.06 0.14 0.91 -0.75 4.63 4.98 1x5dA4 ASP 26 HB2 0.00 0.00 -0.01 -0.04 2.71 2.66 1x5dA4 ASP 26 HB3 -0.06 0.30 0.20 -0.04 2.70 3.10 1x5dA4 VAL 27 H 0.01 0.11 0.07 -0.55 8.24 7.88 1x5dA4 VAL 27 HA 0.14 0.21 0.53 -0.75 4.13 4.27 1x5dA4 VAL 27 HB -0.01 -0.05 0.10 -0.04 2.12 2.12 1x5dA4 VAL 27 HG13 0.06 -0.02 -0.24 -0.04 0.97 0.73 1x5dA4 VAL 27 HG23 0.06 0.00 -0.05 -0.04 0.95 0.91 1x5dA4 TRP 28 H 0.32 0.39 0.28 -0.55 7.97 8.42 1x5dA4 TRP 28 HA 0.00 0.23 0.99 -0.75 4.62 5.10 1x5dA4 TRP 28 HB2 -0.05 0.05 0.19 -0.04 3.23 3.37 1x5dA4 TRP 28 HB3 -0.12 -0.08 -0.07 -0.04 3.23 2.91 1x5dA4 TRP 28 HD1 -0.03 0.38 -0.07 -0.04 7.22 7.46 1x5dA4 TRP 28 HE1 -0.04 -0.06 -0.00 -0.04 10.20 10.05 1x5dA4 TRP 28 HE3 -0.09 -0.06 -0.21 -0.04 7.59 7.18 1x5dA4 TRP 28 HZ2 -0.04 -0.01 -0.02 -0.04 7.44 7.33 1x5dA4 TRP 28 HZ3 -0.05 -0.08 -0.18 -0.04 7.13 6.77 1x5dA4 TRP 28 HH2 -0.04 -0.05 -0.08 -0.04 7.19 6.98 1x5dA4 MET 29 H 0.06 0.78 0.26 -0.55 8.47 9.03 1x5dA4 MET 29 HA 0.24 0.12 0.72 -0.75 4.52 4.85 1x5dA4 MET 29 HB2 0.05 0.16 0.24 -0.04 2.15 2.56 1x5dA4 MET 29 HB3 0.41 -0.07 -0.03 -0.04 2.03 2.31 1x5dA4 MET 29 HG2 0.07 -0.03 -0.15 -0.04 2.63 2.49 1x5dA4 MET 29 HG3 -0.04 0.02 -0.10 -0.04 2.56 2.40 1x5dA4 MET 29 HE3 -0.21 -0.01 -0.11 -0.04 2.10 1.72 1x5dA4 VAL 30 H 0.31 0.64 0.35 -0.55 8.24 8.99 1x5dA4 VAL 30 HA 0.06 0.27 0.85 -0.75 4.13 4.56 1x5dA4 VAL 30 HB 0.36 0.04 0.19 -0.04 2.12 2.67 1x5dA4 VAL 30 HG13 -0.54 -0.04 -0.21 -0.04 0.97 0.14 1x5dA4 VAL 30 HG23 -0.05 0.03 -0.15 -0.04 0.95 0.74 1x5dA4 GLU 31 H -0.16 0.66 0.31 -0.55 8.60 8.86 1x5dA4 GLU 31 HA -0.27 0.41 1.01 -0.75 4.29 4.68 1x5dA4 GLU 31 HB2 -1.77 -0.01 -0.11 -0.04 2.09 0.15 1x5dA4 GLU 31 HB3 -1.51 0.06 0.10 -0.04 1.99 0.60 1x5dA4 GLU 31 HG2 -1.56 -0.01 -0.15 -0.04 2.34 0.58 1x5dA4 GLU 31 HG3 -0.61 -0.07 -0.39 -0.04 2.34 1.23 1x5dA4 PHE 32 H 0.12 0.71 0.27 -0.55 8.34 8.88 1x5dA4 PHE 32 HA -0.30 0.20 0.70 -0.75 4.62 4.46 1x5dA4 PHE 32 HB2 -0.26 -0.03 0.14 -0.04 3.15 2.96 1x5dA4 PHE 32 HB3 -0.55 -0.05 0.01 -0.04 3.06 2.42 1x5dA4 PHE 32 HD2 -0.14 0.13 -0.00 -0.04 7.28 7.23 1x5dA4 PHE 32 HE2 -0.00 -0.02 -0.16 -0.04 7.38 7.16 1x5dA4 PHE 32 HZ 0.05 0.02 -0.18 -0.04 7.32 7.16 1x5dA4 TYR 33 H -0.47 0.65 0.48 -0.55 8.29 8.40 1x5dA4 TYR 33 HA -0.14 0.11 0.85 -0.75 4.56 4.63 1x5dA4 TYR 33 HB2 -0.15 -0.06 0.06 -0.04 3.06 2.87 1x5dA4 TYR 33 HB3 -0.25 0.09 -0.22 -0.04 2.98 2.57 1x5dA4 TYR 33 HD2 -0.23 0.04 -0.37 -0.04 7.15 6.54 1x5dA4 TYR 33 HE2 -0.12 0.01 -0.21 -0.04 6.85 6.49 1x5dA4 ALA 34 H 0.05 0.18 0.17 -0.55 8.40 8.25 1x5dA4 ALA 34 HA -0.57 0.20 1.02 -0.75 4.34 4.24 1x5dA4 ALA 34 HB3 -1.48 -0.00 0.02 -0.04 1.41 -0.09 1x5dA4 PRO 35 HA -0.01 0.15 0.42 -0.51 4.44 4.49 1x5dA4 PRO 35 HB2 0.02 0.09 0.02 -0.04 2.28 2.37 1x5dA4 PRO 35 HB3 0.03 0.06 0.10 -0.04 2.02 2.17 1x5dA4 PRO 35 HG2 -0.17 0.07 0.04 -0.04 2.03 1.92 1x5dA4 PRO 35 HG3 -0.07 0.07 0.07 -0.04 2.03 2.06 1x5dA4 PRO 35 HD2 -0.88 0.07 0.25 -0.04 3.68 3.09 1x5dA4 PRO 35 HD3 -0.31 0.15 0.20 -0.04 3.65 3.65 1x5dA4 TRP 36 H -1.01 0.01 -0.36 -0.55 7.97 6.06 1x5dA4 TRP 36 HA 0.04 0.27 0.82 -0.75 4.62 5.00 1x5dA4 TRP 36 HB2 0.04 0.03 0.12 -0.04 3.23 3.37 1x5dA4 TRP 36 HB3 0.04 0.06 0.00 -0.04 3.23 3.29 1x5dA4 TRP 36 HD1 0.05 0.05 -0.03 -0.04 7.22 7.25 1x5dA4 TRP 36 HE1 0.07 0.04 0.00 -0.04 10.20 10.26 1x5dA4 TRP 36 HE3 0.06 0.02 -0.77 -0.04 7.59 6.86 1x5dA4 TRP 36 HZ2 0.19 0.05 -0.07 -0.04 7.44 7.58 1x5dA4 TRP 36 HZ3 0.03 0.00 -0.06 -0.04 7.13 7.06 1x5dA4 TRP 36 HH2 0.09 0.08 -0.05 -0.04 7.19 7.26 1x5dA4 CYS 37 H -0.14 0.26 -0.36 -0.55 8.50 7.71 1x5dA4 CYS 37 HA 0.32 0.20 0.89 -0.75 4.58 5.24 1x5dA4 CYS 37 HB2 0.07 0.04 0.01 -0.04 2.97 3.05 1x5dA4 CYS 37 HB3 -0.01 -0.03 0.17 -0.04 2.97 3.06 1x5dA4 GLY 38 H -0.01 0.24 0.16 -0.55 8.43 8.27 1x5dA4 GLY 38 HA2 -0.02 0.12 0.39 -0.51 4.01 4.00 1x5dA4 GLY 38 HA3 -0.11 0.11 0.35 -0.51 4.01 3.85 1x5dA4 HIS 39 H -0.49 0.15 -0.00 -0.55 8.41 7.52 1x5dA4 HIS 39 HA 0.04 0.07 0.34 -0.75 4.63 4.32 1x5dA4 HIS 39 HB2 0.07 -0.01 -0.02 -0.04 3.26 3.26 1x5dA4 HIS 39 HB3 0.06 0.07 0.08 -0.04 3.20 3.36 1x5dA4 HIS 39 HD2 0.04 -0.00 0.06 -0.04 6.97 7.02 1x5dA4 HIS 39 HE1 0.04 0.03 0.06 -0.04 7.75 7.84 1x5dA4 CYS 40 H 0.10 0.06 -0.66 -0.55 8.50 7.45 1x5dA4 CYS 40 HA 0.00 0.05 0.44 -0.75 4.58 4.31 1x5dA4 CYS 40 HB2 0.07 -0.20 0.13 -0.04 2.97 2.93 1x5dA4 CYS 40 HB3 0.01 0.30 0.21 -0.04 2.97 3.45 1x5dA4 LYS 41 H -0.02 0.44 0.10 -0.55 8.42 8.39 1x5dA4 LYS 41 HA -0.07 0.02 0.39 -0.75 4.32 3.90 1x5dA4 LYS 41 HB2 -0.01 0.04 0.17 -0.04 1.87 2.03 1x5dA4 LYS 41 HB3 -0.01 -0.02 0.06 -0.04 1.79 1.78 1x5dA4 LYS 41 HG2 -0.02 0.15 0.11 -0.04 1.46 1.66 1x5dA4 LYS 41 HG3 0.01 -0.07 -0.05 -0.04 1.46 1.30 1x5dA4 LYS 41 HD2 -0.03 -0.04 0.06 -0.04 1.69 1.64 1x5dA4 LYS 41 HD3 0.00 0.12 0.01 -0.04 1.68 1.77 1x5dA4 LYS 41 HE2 0.00 -0.03 0.01 -0.04 2.99 2.93 1x5dA4 LYS 41 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1x5dA4 ASN 42 H 0.01 0.47 -0.31 -0.55 8.53 8.15 1x5dA4 ASN 42 HA 0.01 0.07 0.55 -0.75 4.76 4.64 1x5dA4 ASN 42 HB2 0.03 -0.04 0.08 -0.04 2.88 2.92 1x5dA4 ASN 42 HB3 0.03 -0.01 0.03 -0.04 2.79 2.79 1x5dA4 ASN 42 HD21 0.08 -0.09 -0.08 -0.04 7.03 6.90 1x5dA4 ASN 42 HD22 0.14 -0.04 0.09 -0.04 7.74 7.88 1x5dA4 LEU 43 H 0.02 0.35 -0.17 -0.55 8.37 8.02 1x5dA4 LEU 43 HA 0.07 -0.00 0.60 -0.75 4.35 4.27 1x5dA4 LEU 43 HB2 0.06 0.05 0.14 -0.04 1.64 1.85 1x5dA4 LEU 43 HB3 -0.00 0.03 0.22 -0.04 1.64 1.84 1x5dA4 LEU 43 HG 0.07 -0.08 -0.13 -0.04 1.64 1.47 1x5dA4 LEU 43 HD13 0.18 -0.02 -0.02 -0.04 0.93 1.02 1x5dA4 LEU 43 HD23 -0.14 -0.01 -0.10 -0.04 0.89 0.60 1x5dA4 GLU 44 H -0.05 0.55 -0.27 -0.55 8.60 8.29 1x5dA4 GLU 44 HA -0.10 -0.03 0.29 -0.75 4.29 3.70 1x5dA4 GLU 44 HB2 -0.15 -0.06 0.07 -0.04 2.09 1.91 1x5dA4 GLU 44 HB3 -0.06 0.37 0.18 -0.04 1.99 2.45 1x5dA4 GLU 44 HG2 -0.03 -0.02 -0.12 -0.04 2.34 2.13 1x5dA4 GLU 44 HG3 -0.04 -0.11 -0.20 -0.04 2.34 1.96 1x5dA4 PRO 45 HA 0.01 0.03 0.48 -0.51 4.44 4.46 1x5dA4 PRO 45 HB2 0.01 -0.00 -0.00 -0.04 2.28 2.24 1x5dA4 PRO 45 HB3 0.00 0.05 0.11 -0.04 2.02 2.13 1x5dA4 PRO 45 HG2 0.02 0.08 0.14 -0.04 2.03 2.23 1x5dA4 PRO 45 HG3 0.01 0.05 0.11 -0.04 2.03 2.16 1x5dA4 PRO 45 HD2 0.01 0.13 -0.56 -0.04 3.68 3.22 1x5dA4 PRO 45 HD3 -0.01 0.19 0.12 -0.04 3.65 3.90 1x5dA4 GLU 46 H 0.05 0.38 -0.12 -0.55 8.60 8.37 1x5dA4 GLU 46 HA 0.04 -0.06 0.45 -0.75 4.29 3.95 1x5dA4 GLU 46 HB2 0.11 0.15 0.24 -0.04 2.09 2.55 1x5dA4 GLU 46 HB3 0.11 -0.14 0.16 -0.04 1.99 2.08 1x5dA4 GLU 46 HG2 0.06 0.13 0.13 -0.04 2.34 2.62 1x5dA4 GLU 46 HG3 0.05 -0.20 0.19 -0.04 2.34 2.34 1x5dA4 TRP 47 H 0.21 0.68 -0.44 -0.55 7.97 7.87 1x5dA4 TRP 47 HA -0.04 0.03 0.56 -0.75 4.62 4.41 1x5dA4 TRP 47 HB2 -0.04 0.02 -0.05 -0.04 3.23 3.12 1x5dA4 TRP 47 HB3 -0.06 0.13 -0.03 -0.04 3.23 3.23 1x5dA4 TRP 47 HD1 -0.03 0.02 -0.25 -0.04 7.22 6.92 1x5dA4 TRP 47 HE1 -0.01 0.03 -0.40 -0.04 10.20 9.78 1x5dA4 TRP 47 HE3 -0.05 -0.02 -0.17 -0.04 7.59 7.31 1x5dA4 TRP 47 HZ2 -0.04 0.18 -0.14 -0.04 7.44 7.40 1x5dA4 TRP 47 HZ3 -0.17 -0.02 -0.16 -0.04 7.13 6.75 1x5dA4 TRP 47 HH2 -0.12 -0.01 -0.19 -0.04 7.19 6.83 1x5dA4 ALA 48 H 0.10 0.38 -0.09 -0.55 8.40 8.23 1x5dA4 ALA 48 HA -0.03 0.04 0.36 -0.75 4.34 3.96 1x5dA4 ALA 48 HB3 0.00 0.00 0.07 -0.04 1.41 1.44 1x5dA4 ALA 49 H -0.04 0.67 0.00 -0.55 8.40 8.49 1x5dA4 ALA 49 HA -0.08 0.06 0.45 -0.75 4.34 4.01 1x5dA4 ALA 49 HB3 -0.05 0.02 0.07 -0.04 1.41 1.41 1x5dA4 ALA 50 H -0.14 0.30 -0.26 -0.55 8.40 7.75 1x5dA4 ALA 50 HA -0.18 0.02 0.34 -0.75 4.34 3.76 1x5dA4 ALA 50 HB3 -0.34 0.12 0.07 -0.04 1.41 1.21 1x5dA4 ALA 51 H -0.41 0.44 -0.44 -0.55 8.40 7.45 1x5dA4 ALA 51 HA -0.41 0.04 0.35 -0.75 4.34 3.56 1x5dA4 ALA 51 HB3 -0.31 0.07 0.03 -0.04 1.41 1.15 1x5dA4 SER 52 H -0.18 0.34 -0.28 -0.55 8.46 7.80 1x5dA4 SER 52 HA -0.13 0.11 0.59 -0.75 4.49 4.29 1x5dA4 SER 52 HB2 -0.10 -0.02 0.18 -0.04 3.95 3.96 1x5dA4 SER 52 HB3 -0.10 0.04 0.09 -0.04 3.93 3.93 1x5dA4 GLU 53 H -0.15 0.62 0.05 -0.55 8.60 8.58 1x5dA4 GLU 53 HA -0.11 0.06 0.42 -0.75 4.29 3.90 1x5dA4 GLU 53 HB2 -0.10 -0.04 0.03 -0.04 2.09 1.94 1x5dA4 GLU 53 HB3 -0.13 0.03 0.06 -0.04 1.99 1.91 1x5dA4 GLU 53 HG2 -0.08 -0.04 -0.07 -0.04 2.34 2.11 1x5dA4 GLU 53 HG3 -0.11 0.03 -0.09 -0.04 2.34 2.13 1x5dA4 VAL 54 H -0.20 0.45 -0.40 -0.55 8.24 7.54 1x5dA4 VAL 54 HA -0.19 0.08 0.63 -0.75 4.13 3.90 1x5dA4 VAL 54 HB -0.26 0.09 0.11 -0.04 2.12 2.01 1x5dA4 VAL 54 HG13 -0.20 0.03 -0.17 -0.04 0.97 0.59 1x5dA4 VAL 54 HG23 -0.23 -0.03 -0.07 -0.04 0.95 0.58 1x5dA4 LYS 55 H -0.20 0.51 0.01 -0.55 8.42 8.19 1x5dA4 LYS 55 HA -0.20 0.03 0.37 -0.75 4.32 3.77 1x5dA4 LYS 55 HB2 -0.16 -0.03 0.12 -0.04 1.87 1.76 1x5dA4 LYS 55 HB3 -0.19 0.19 0.25 -0.04 1.79 1.99 1x5dA4 LYS 55 HG2 -0.14 0.06 0.25 -0.04 1.46 1.58 1x5dA4 LYS 55 HG3 -0.12 -0.03 -0.31 -0.04 1.46 0.95 1x5dA4 LYS 55 HD2 -0.12 0.01 0.03 -0.04 1.69 1.57 1x5dA4 LYS 55 HD3 -0.13 -0.02 0.01 -0.04 1.68 1.50 1x5dA4 LYS 55 HE2 -0.09 -0.05 0.02 -0.04 2.99 2.83 1x5dA4 LYS 55 HE3 -0.08 0.00 -0.04 -0.04 2.99 2.83 1x5dA4 GLU 56 H -0.17 0.25 -0.61 -0.55 8.60 7.54 1x5dA4 GLU 56 HA -0.12 0.11 0.61 -0.75 4.29 4.14 1x5dA4 GLU 56 HB2 -0.09 -0.05 0.06 -0.04 2.09 1.96 1x5dA4 GLU 56 HB3 -0.11 0.20 0.10 -0.04 1.99 2.14 1x5dA4 GLU 56 HG2 -0.10 -0.10 0.01 -0.04 2.34 2.11 1x5dA4 GLU 56 HG3 -0.14 0.14 -0.02 -0.04 2.34 2.28 1x5dA4 GLN 57 H -0.21 0.20 -0.30 -0.55 8.47 7.61 1x5dA4 GLN 57 HA -0.20 0.14 0.69 -0.75 4.36 4.23 1x5dA4 GLN 57 HB2 -0.23 0.08 0.21 -0.04 2.15 2.17 1x5dA4 GLN 57 HB3 -0.23 -0.03 0.05 -0.04 2.02 1.77 1x5dA4 GLN 57 HG2 -0.11 -0.03 0.02 -0.04 2.40 2.24 1x5dA4 GLN 57 HG3 -0.13 0.09 0.06 -0.04 2.39 2.38 1x5dA4 GLN 57 HE21 -0.05 -0.06 -0.02 -0.04 6.97 6.80 1x5dA4 GLN 57 HE22 -0.06 -0.00 0.00 -0.04 7.69 7.59 1x5dA4 THR 58 H -0.40 0.49 -0.05 -0.55 8.28 7.78 1x5dA4 THR 58 HA -2.64 0.25 0.73 -0.75 4.39 1.97 1x5dA4 THR 58 HB -0.16 -0.09 0.21 -0.04 4.32 4.24 1x5dA4 THR 58 HG23 -0.37 0.06 -0.04 -0.04 1.22 0.82 1x5dA4 LYS 59 H -0.28 0.12 -0.66 -0.55 8.42 7.04 1x5dA4 LYS 59 HA -0.10 0.08 0.26 -0.75 4.32 3.81 1x5dA4 LYS 59 HB2 0.08 0.22 -0.16 -0.04 1.87 1.96 1x5dA4 LYS 59 HB3 0.01 -0.04 0.22 -0.04 1.79 1.93 1x5dA4 LYS 59 HG2 0.03 -0.03 -0.03 -0.04 1.46 1.39 1x5dA4 LYS 59 HG3 -0.04 0.02 -0.03 -0.04 1.46 1.36 1x5dA4 LYS 59 HD2 -0.12 0.08 -0.33 -0.04 1.69 1.28 1x5dA4 LYS 59 HD3 0.24 0.07 -0.35 -0.04 1.68 1.60 1x5dA4 LYS 59 HE2 0.16 0.05 -0.07 -0.04 2.99 3.10 1x5dA4 LYS 59 HE3 0.04 -0.07 -0.04 -0.04 2.99 2.87 1x5dA4 GLY 60 H -0.17 0.13 -0.24 -0.55 8.43 7.61 1x5dA4 GLY 60 HA2 -0.14 -0.05 0.28 -0.51 4.01 3.59 1x5dA4 GLY 60 HA3 -0.09 0.14 0.62 -0.51 4.01 4.16 1x5dA4 LYS 61 H -0.04 0.44 -0.67 -0.55 8.42 7.60 1x5dA4 LYS 61 HA -0.02 0.02 0.33 -0.75 4.32 3.91 1x5dA4 LYS 61 HB2 0.16 0.05 0.15 -0.04 1.87 2.19 1x5dA4 LYS 61 HB3 0.25 0.11 0.26 -0.04 1.79 2.36 1x5dA4 LYS 61 HG2 0.18 0.05 0.12 -0.04 1.46 1.77 1x5dA4 LYS 61 HG3 0.14 -0.07 -0.11 -0.04 1.46 1.38 1x5dA4 LYS 61 HD2 0.03 -0.22 0.03 -0.04 1.69 1.49 1x5dA4 LYS 61 HD3 0.00 0.03 0.08 -0.04 1.68 1.75 1x5dA4 LYS 61 HE2 0.03 0.01 0.02 -0.04 2.99 3.01 1x5dA4 LYS 61 HE3 0.04 0.07 0.06 -0.04 2.99 3.12 1x5dA4 VAL 62 H -0.05 0.07 -0.08 -0.55 8.24 7.63 1x5dA4 VAL 62 HA -0.14 0.16 0.66 -0.75 4.13 4.05 1x5dA4 VAL 62 HB -0.13 -0.06 0.06 -0.04 2.12 1.96 1x5dA4 VAL 62 HG13 -0.09 0.01 -0.12 -0.04 0.97 0.73 1x5dA4 VAL 62 HG23 0.08 0.03 0.06 -0.04 0.95 1.08 1x5dA4 LYS 63 H -0.47 0.66 0.37 -0.55 8.42 8.43 1x5dA4 LYS 63 HA -0.38 0.11 0.75 -0.75 4.32 4.04 1x5dA4 LYS 63 HB2 -1.68 0.03 0.10 -0.04 1.87 0.28 1x5dA4 LYS 63 HB3 -0.92 -0.07 0.04 -0.04 1.79 0.79 1x5dA4 LYS 63 HG2 -0.45 -0.07 0.00 -0.04 1.46 0.90 1x5dA4 LYS 63 HG3 -0.50 0.28 -0.13 -0.04 1.46 1.07 1x5dA4 LYS 63 HD2 -0.36 0.05 0.01 -0.04 1.69 1.35 1x5dA4 LYS 63 HD3 -1.62 -0.02 -0.02 -0.04 1.68 -0.02 1x5dA4 LYS 63 HE2 0.11 -0.01 -0.02 -0.04 2.99 3.03 1x5dA4 LYS 63 HE3 -0.65 -0.06 -0.02 -0.04 2.99 2.22 1x5dA4 LEU 64 H -0.28 0.25 0.20 -0.55 8.37 7.99 1x5dA4 LEU 64 HA 0.00 0.15 1.08 -0.75 4.35 4.83 1x5dA4 LEU 64 HB2 -0.37 -0.02 0.14 -0.04 1.64 1.35 1x5dA4 LEU 64 HB3 -0.44 -0.01 -0.04 -0.04 1.64 1.11 1x5dA4 LEU 64 HG -0.38 0.02 -0.04 -0.04 1.64 1.20 1x5dA4 LEU 64 HD13 -0.32 -0.03 -0.42 -0.04 0.93 0.13 1x5dA4 LEU 64 HD23 -1.40 -0.01 -0.22 -0.04 0.89 -0.79 1x5dA4 ALA 65 H 0.31 0.81 0.35 -0.55 8.40 9.32 1x5dA4 ALA 65 HA 0.25 -0.02 1.13 -0.75 4.34 4.95 1x5dA4 ALA 65 HB3 0.34 0.02 -0.08 -0.04 1.41 1.64 1x5dA4 ALA 66 H 0.16 0.70 0.31 -0.55 8.40 9.03 1x5dA4 ALA 66 HA -0.10 0.17 1.04 -0.75 4.34 4.69 1x5dA4 ALA 66 HB3 0.17 -0.01 -0.02 -0.04 1.41 1.51 1x5dA4 VAL 67 H -0.31 0.49 0.20 -0.55 8.24 8.07 1x5dA4 VAL 67 HA -0.20 0.16 0.82 -0.75 4.13 4.15 1x5dA4 VAL 67 HB -0.65 -0.02 -0.13 -0.04 2.12 1.28 1x5dA4 VAL 67 HG13 -0.09 -0.00 -0.19 -0.04 0.97 0.64 1x5dA4 VAL 67 HG23 -0.14 0.08 -0.33 -0.04 0.95 0.52 1x5dA4 ASP 68 H -0.26 0.22 0.16 -0.55 8.40 7.97 1x5dA4 ASP 68 HA -0.68 0.46 0.94 -0.75 4.63 4.59 1x5dA4 ASP 68 HB2 -0.38 0.11 0.13 -0.04 2.71 2.54 1x5dA4 ASP 68 HB3 -0.18 -0.07 0.28 -0.04 2.70 2.69 1x5dA4 ALA 69 H -0.44 0.45 0.26 -0.55 8.40 8.13 1x5dA4 ALA 69 HA -0.07 0.12 0.39 -0.75 4.34 4.03 1x5dA4 ALA 69 HB3 -0.51 0.04 0.01 -0.04 1.41 0.90 1x5dA4 THR 70 H -0.11 -0.05 -0.70 -0.55 8.28 6.87 1x5dA4 THR 70 HA 0.21 0.20 0.55 -0.75 4.39 4.59 1x5dA4 THR 70 HB 0.29 0.06 0.07 -0.04 4.32 4.70 1x5dA4 THR 70 HG23 0.28 -0.02 0.02 -0.04 1.22 1.45 1x5dA4 VAL 71 H -0.04 0.36 -0.07 -0.55 8.24 7.93 1x5dA4 VAL 71 HA 0.02 0.23 0.90 -0.75 4.13 4.52 1x5dA4 VAL 71 HB -0.05 -0.02 0.15 -0.04 2.12 2.17 1x5dA4 VAL 71 HG13 -0.01 -0.01 0.01 -0.04 0.97 0.92 1x5dA4 VAL 71 HG23 -0.01 -0.00 -0.05 -0.04 0.95 0.85 1x5dA4 ASN 72 H -0.04 0.64 0.19 -0.55 8.53 8.77 1x5dA4 ASN 72 HA -0.02 0.00 0.77 -0.75 4.76 4.76 1x5dA4 ASN 72 HB2 -0.01 0.11 -0.01 -0.04 2.88 2.93 1x5dA4 ASN 72 HB3 0.01 -0.14 -0.07 -0.04 2.79 2.55 1x5dA4 ASN 72 HD21 -0.07 0.02 0.07 -0.04 7.03 7.02 1x5dA4 ASN 72 HD22 -0.04 0.17 0.11 -0.04 7.74 7.94 1x5dA4 GLN 73 H -0.01 0.14 0.22 -0.55 8.47 8.27 1x5dA4 GLN 73 HA 0.00 0.28 0.86 -0.75 4.36 4.75 1x5dA4 GLN 73 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.17 1x5dA4 GLN 73 HB3 -0.00 0.05 -0.01 -0.04 2.02 2.02 1x5dA4 GLN 73 HG2 0.02 -0.02 -0.47 -0.04 2.40 1.89 1x5dA4 GLN 73 HG3 0.01 0.04 -0.07 -0.04 2.39 2.33 1x5dA4 GLN 73 HE21 0.06 0.09 -0.26 -0.04 6.97 6.82 1x5dA4 GLN 73 HE22 0.07 -0.01 -0.03 -0.04 7.69 7.68 1x5dA4 VAL 74 H -0.03 0.04 0.18 -0.55 8.24 7.87 1x5dA4 VAL 74 HA -0.05 0.16 0.39 -0.75 4.13 3.88 1x5dA4 VAL 74 HB -0.07 -0.10 0.14 -0.04 2.12 2.05 1x5dA4 VAL 74 HG13 -0.07 0.05 0.03 -0.04 0.97 0.93 1x5dA4 VAL 74 HG23 -0.03 0.00 0.11 -0.04 0.95 0.99 1x5dA4 LEU 75 H -0.07 -0.05 -0.33 -0.55 8.37 7.37 1x5dA4 LEU 75 HA -0.15 0.22 0.56 -0.75 4.35 4.22 1x5dA4 LEU 75 HB2 0.03 -0.00 -0.12 -0.04 1.64 1.51 1x5dA4 LEU 75 HB3 -0.27 0.12 -0.08 -0.04 1.64 1.37 1x5dA4 LEU 75 HG -0.17 -0.20 -0.04 -0.04 1.64 1.19 1x5dA4 LEU 75 HD13 -0.30 0.02 -0.28 -0.04 0.93 0.34 1x5dA4 LEU 75 HD23 -0.58 0.04 -0.09 -0.04 0.89 0.22 1x5dA4 ALA 76 H 0.01 0.03 -0.34 -0.55 8.40 7.55 1x5dA4 ALA 76 HA -0.18 0.03 0.32 -0.75 4.34 3.75 1x5dA4 ALA 76 HB3 -0.02 0.03 0.17 -0.04 1.41 1.56 1x5dA4 SER 77 H -0.04 0.51 -0.39 -0.55 8.46 8.00 1x5dA4 SER 77 HA -0.02 0.07 0.51 -0.75 4.49 4.29 1x5dA4 SER 77 HB2 -0.02 0.00 0.06 -0.04 3.95 3.95 1x5dA4 SER 77 HB3 -0.05 0.04 0.00 -0.04 3.93 3.88 1x5dA4 ARG 78 H -0.11 0.16 -0.29 -0.55 8.46 7.67 1x5dA4 ARG 78 HA -0.19 0.01 0.36 -0.75 4.34 3.76 1x5dA4 ARG 78 HB2 -0.26 0.22 0.30 -0.04 1.90 2.12 1x5dA4 ARG 78 HB3 -0.61 -0.00 0.18 -0.04 1.80 1.32 1x5dA4 ARG 78 HG2 -0.75 0.04 -0.13 -0.04 1.67 0.79 1x5dA4 ARG 78 HG3 -0.28 -0.03 0.06 -0.04 1.67 1.38 1x5dA4 ARG 78 HD2 -0.27 -0.04 -0.00 -0.04 3.22 2.87 1x5dA4 ARG 78 HD3 -0.60 -0.00 -0.04 -0.04 3.22 2.53 1x5dA4 TYR 79 H -0.05 0.38 -0.21 -0.55 8.29 7.85 1x5dA4 TYR 79 HA 0.01 0.17 0.75 -0.75 4.56 4.74 1x5dA4 TYR 79 HB2 -0.05 -0.04 -0.15 -0.04 3.06 2.78 1x5dA4 TYR 79 HB3 0.03 0.02 -0.01 -0.04 2.98 2.98 1x5dA4 TYR 79 HD2 0.08 0.07 -0.07 -0.04 7.15 7.18 1x5dA4 TYR 79 HE2 0.07 -0.05 -0.06 -0.04 6.85 6.78 1x5dA4 GLY 80 H 0.00 0.04 -0.41 -0.55 8.43 7.51 1x5dA4 GLY 80 HA2 -0.01 0.01 0.43 -0.51 4.01 3.92 1x5dA4 GLY 80 HA3 0.01 0.06 0.54 -0.51 4.01 4.11 1x5dA4 ILE 81 H -0.06 0.51 0.20 -0.55 8.25 8.35 1x5dA4 ILE 81 HA -0.04 0.17 0.88 -0.75 4.18 4.43 1x5dA4 ILE 81 HB -0.37 -0.07 0.15 -0.04 1.89 1.55 1x5dA4 ILE 81 HG12 -0.39 0.03 -0.18 -0.04 1.49 0.90 1x5dA4 ILE 81 HG13 -2.03 -0.07 -0.13 -0.04 1.21 -1.07 1x5dA4 ILE 81 HG23 -0.37 -0.02 -0.17 -0.04 0.93 0.34 1x5dA4 ILE 81 HD13 -0.40 0.04 -0.23 -0.04 0.88 0.25 1x5dA4 ARG 82 H 0.11 0.14 0.10 -0.55 8.46 8.25 1x5dA4 ARG 82 HA 0.18 0.19 0.86 -0.75 4.34 4.82 1x5dA4 ARG 82 HB2 -0.02 -0.01 0.03 -0.04 1.90 1.86 1x5dA4 ARG 82 HB3 0.04 0.04 -0.17 -0.04 1.80 1.67 1x5dA4 ARG 82 HG2 0.02 0.08 -0.04 -0.04 1.67 1.68 1x5dA4 ARG 82 HG3 -0.01 0.02 -0.15 -0.04 1.67 1.49 1x5dA4 ARG 82 HD2 -0.02 -0.03 -0.07 -0.04 3.22 3.06 1x5dA4 ARG 82 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 1x5dA4 GLY 83 H 0.08 0.00 0.08 -0.55 8.43 8.06 1x5dA4 GLY 83 HA2 -0.19 0.16 0.89 -0.51 4.01 4.36 1x5dA4 GLY 83 HA3 -0.01 0.05 0.33 -0.51 4.01 3.88 1x5dA4 PHE 84 H -0.42 0.17 0.02 -0.55 8.34 7.55 1x5dA4 PHE 84 HA 0.04 0.15 0.41 -0.75 4.62 4.46 1x5dA4 PHE 84 HB2 0.06 -0.11 -0.06 -0.04 3.15 3.00 1x5dA4 PHE 84 HB3 0.04 0.18 0.01 -0.04 3.06 3.25 1x5dA4 PHE 84 HD2 -0.05 -0.05 -0.59 -0.04 7.28 6.55 1x5dA4 PHE 84 HE2 0.11 -0.02 -0.63 -0.04 7.38 6.80 1x5dA4 PHE 84 HZ 0.12 0.13 -0.09 -0.04 7.32 7.44 1x5dA4 PRO 85 HA 0.17 0.26 0.43 -0.51 4.44 4.80 1x5dA4 PRO 85 HB2 -0.02 0.03 -0.10 -0.04 2.28 2.15 1x5dA4 PRO 85 HB3 0.02 -0.03 0.02 -0.04 2.02 1.99 1x5dA4 PRO 85 HG2 0.05 0.06 -0.01 -0.04 2.03 2.09 1x5dA4 PRO 85 HG3 0.06 0.03 -0.00 -0.04 2.03 2.07 1x5dA4 PRO 85 HD2 -0.03 0.14 0.27 -0.04 3.68 4.02 1x5dA4 PRO 85 HD3 0.13 -0.07 0.12 -0.04 3.65 3.78 1x5dA4 THR 86 H 0.07 0.33 0.15 -0.55 8.28 8.28 1x5dA4 THR 86 HA 0.12 0.23 0.92 -0.75 4.39 4.90 1x5dA4 THR 86 HB 0.24 -0.15 0.15 -0.04 4.32 4.53 1x5dA4 THR 86 HG23 0.06 0.02 -0.05 -0.04 1.22 1.21 1x5dA4 ILE 87 H 0.14 0.26 0.10 -0.55 8.25 8.19 1x5dA4 ILE 87 HA 0.03 0.22 0.87 -0.75 4.18 4.54 1x5dA4 ILE 87 HB 0.27 0.04 0.05 -0.04 1.89 2.20 1x5dA4 ILE 87 HG12 -0.24 0.01 -0.17 -0.04 1.49 1.05 1x5dA4 ILE 87 HG13 -0.01 -0.10 -0.21 -0.04 1.21 0.84 1x5dA4 ILE 87 HG23 0.01 -0.01 -0.22 -0.04 0.93 0.67 1x5dA4 ILE 87 HD13 0.13 0.00 -0.15 -0.04 0.88 0.82 1x5dA4 LYS 88 H 0.17 0.56 0.27 -0.55 8.42 8.87 1x5dA4 LYS 88 HA 0.05 0.07 1.03 -0.75 4.32 4.71 1x5dA4 LYS 88 HB2 0.26 -0.03 0.10 -0.04 1.87 2.16 1x5dA4 LYS 88 HB3 -0.26 0.14 0.02 -0.04 1.79 1.65 1x5dA4 LYS 88 HG2 0.15 -0.11 -0.72 -0.04 1.46 0.74 1x5dA4 LYS 88 HG3 0.14 -0.04 -0.15 -0.04 1.46 1.36 1x5dA4 LYS 88 HD2 -0.10 0.11 -0.04 -0.04 1.69 1.62 1x5dA4 LYS 88 HD3 0.02 -0.05 0.10 -0.04 1.68 1.72 1x5dA4 LYS 88 HE2 0.01 -0.06 -0.12 -0.04 2.99 2.78 1x5dA4 LYS 88 HE3 -0.00 0.03 -0.10 -0.04 2.99 2.87 1x5dA4 ILE 89 H -0.05 0.28 0.14 -0.55 8.25 8.07 1x5dA4 ILE 89 HA 0.12 0.16 0.74 -0.75 4.18 4.44 1x5dA4 ILE 89 HB 0.01 -0.06 0.05 -0.04 1.89 1.86 1x5dA4 ILE 89 HG12 0.08 0.04 -0.14 -0.04 1.49 1.43 1x5dA4 ILE 89 HG13 0.09 0.03 -0.17 -0.04 1.21 1.12 1x5dA4 ILE 89 HG23 0.06 -0.00 -0.26 -0.04 0.93 0.69 1x5dA4 ILE 89 HD13 0.15 -0.01 -0.18 -0.04 0.88 0.79 1x5dA4 PHE 90 H 0.27 0.27 0.14 -0.55 8.34 8.47 1x5dA4 PHE 90 HA 0.08 0.12 0.98 -0.75 4.62 5.05 1x5dA4 PHE 90 HB2 0.08 0.07 0.24 -0.04 3.15 3.50 1x5dA4 PHE 90 HB3 0.06 0.06 0.02 -0.04 3.06 3.17 1x5dA4 PHE 90 HD2 0.11 0.12 -0.00 -0.04 7.28 7.47 1x5dA4 PHE 90 HE2 0.10 -0.02 -0.05 -0.04 7.38 7.37 1x5dA4 PHE 90 HZ -0.76 -0.05 -0.10 -0.04 7.32 6.37 1x5dA4 GLN 91 H 0.11 0.18 -0.04 -0.55 8.47 8.17 1x5dA4 GLN 91 HA 0.13 0.14 0.63 -0.75 4.36 4.51 1x5dA4 GLN 91 HB2 0.07 0.08 -0.13 -0.04 2.15 2.13 1x5dA4 GLN 91 HB3 0.07 0.02 -0.03 -0.04 2.02 2.03 1x5dA4 GLN 91 HG2 0.06 -0.14 -0.25 -0.04 2.40 2.03 1x5dA4 GLN 91 HG3 0.04 0.03 -0.12 -0.04 2.39 2.31 1x5dA4 GLN 91 HE21 0.05 -0.06 -0.13 -0.04 6.97 6.79 1x5dA4 GLN 91 HE22 0.05 0.02 -0.11 -0.04 7.69 7.61 1x5dA4 LYS 92 H 0.09 0.15 0.02 -0.55 8.42 8.13 1x5dA4 LYS 92 HA 0.09 0.14 0.72 -0.75 4.32 4.51 1x5dA4 LYS 92 HB2 0.09 0.11 0.05 -0.04 1.87 2.08 1x5dA4 LYS 92 HB3 0.06 -0.01 0.17 -0.04 1.79 1.96 1x5dA4 LYS 92 HG2 0.05 -0.06 -0.02 -0.04 1.46 1.39 1x5dA4 LYS 92 HG3 0.05 -0.05 -0.13 -0.04 1.46 1.29 1x5dA4 LYS 92 HD2 0.07 -0.01 0.03 -0.04 1.69 1.74 1x5dA4 LYS 92 HD3 0.06 0.18 -0.23 -0.04 1.68 1.66 1x5dA4 LYS 92 HE2 0.04 -0.12 -0.01 -0.04 2.99 2.85 1x5dA4 LYS 92 HE3 0.03 0.01 0.10 -0.04 2.99 3.09 1x5dA4 GLY 93 H 0.07 0.26 0.07 -0.55 8.43 8.28 1x5dA4 GLY 93 HA2 0.05 -0.02 0.35 -0.51 4.01 3.87 1x5dA4 GLY 93 HA3 0.04 0.20 0.81 -0.51 4.01 4.55 1x5dA4 GLU 94 H 0.06 0.12 -0.62 -0.55 8.60 7.61 1x5dA4 GLU 94 HA 0.04 0.13 0.74 -0.75 4.29 4.45 1x5dA4 GLU 94 HB2 0.04 -0.02 -0.10 -0.04 2.09 1.96 1x5dA4 GLU 94 HB3 0.03 0.01 0.03 -0.04 1.99 2.02 1x5dA4 GLU 94 HG2 0.03 0.00 -0.08 -0.04 2.34 2.25 1x5dA4 GLU 94 HG3 0.03 0.00 -0.16 -0.04 2.34 2.17 1x5dA4 SER 95 H 0.04 0.06 0.10 -0.55 8.46 8.12 1x5dA4 SER 95 HA 0.09 0.10 0.44 -0.75 4.49 4.36 1x5dA4 SER 95 HB2 0.06 0.05 0.11 -0.04 3.95 4.13 1x5dA4 SER 95 HB3 0.05 -0.05 0.12 -0.04 3.93 4.01 1x5dA4 PRO 96 HA -0.14 0.01 0.58 -0.51 4.44 4.37 1x5dA4 PRO 96 HB2 -0.66 0.07 0.02 -0.04 2.28 1.67 1x5dA4 PRO 96 HB3 -0.75 -0.03 0.22 -0.04 2.02 1.42 1x5dA4 PRO 96 HG2 0.02 0.01 0.09 -0.04 2.03 2.11 1x5dA4 PRO 96 HG3 0.23 -0.00 0.07 -0.04 2.03 2.29 1x5dA4 PRO 96 HD2 0.11 0.04 0.23 -0.04 3.68 4.01 1x5dA4 PRO 96 HD3 0.17 0.16 0.22 -0.04 3.65 4.16 1x5dA4 VAL 97 H -0.13 0.21 0.25 -0.55 8.24 8.02 1x5dA4 VAL 97 HA -0.03 0.21 0.81 -0.75 4.13 4.37 1x5dA4 VAL 97 HB 0.01 -0.04 0.06 -0.04 2.12 2.11 1x5dA4 VAL 97 HG13 0.00 0.04 -0.08 -0.04 0.97 0.89 1x5dA4 VAL 97 HG23 0.02 -0.03 -0.07 -0.04 0.95 0.82 1x5dA4 ASP 98 H 0.00 0.18 0.12 -0.55 8.40 8.15 1x5dA4 ASP 98 HA 0.02 0.19 1.04 -0.75 4.63 5.13 1x5dA4 ASP 98 HB2 0.03 0.07 0.03 -0.04 2.71 2.79 1x5dA4 ASP 98 HB3 0.01 0.03 -0.00 -0.04 2.70 2.69 1x5dA4 TYR 99 H 0.17 0.40 0.25 -0.55 8.29 8.56 1x5dA4 TYR 99 HA 0.03 0.05 0.55 -0.75 4.56 4.44 1x5dA4 TYR 99 HB2 0.07 -0.06 -0.09 -0.04 3.06 2.94 1x5dA4 TYR 99 HB3 0.08 0.12 0.01 -0.04 2.98 3.14 1x5dA4 TYR 99 HD2 0.07 -0.01 -0.24 -0.04 7.15 6.93 1x5dA4 TYR 99 HE2 0.08 0.06 -0.20 -0.04 6.85 6.74 1x5dA4 ASP 100 H -0.53 0.21 0.16 -0.55 8.40 7.70 1x5dA4 ASP 100 HA -0.07 0.10 0.69 -0.75 4.63 4.59 1x5dA4 ASP 100 HB2 -0.10 -0.01 0.03 -0.04 2.71 2.59 1x5dA4 ASP 100 HB3 -0.05 -0.02 0.03 -0.04 2.70 2.62 1x5dA4 GLY 101 H -0.05 0.25 0.06 -0.55 8.43 8.14 1x5dA4 GLY 101 HA2 -0.06 0.05 0.28 -0.51 4.01 3.76 1x5dA4 GLY 101 HA3 -0.15 0.09 0.70 -0.51 4.01 4.14 1x5dA4 GLY 102 H 0.04 0.14 0.10 -0.55 8.43 8.16 1x5dA4 GLY 102 HA2 0.07 0.11 0.51 -0.51 4.01 4.19 1x5dA4 GLY 102 HA3 0.09 -0.02 0.35 -0.51 4.01 3.92 1x5dA4 ARG 103 H 0.09 0.17 0.12 -0.55 8.46 8.29 1x5dA4 ARG 103 HA 0.19 0.24 0.76 -0.75 4.34 4.77 1x5dA4 ARG 103 HB2 0.09 -0.01 0.12 -0.04 1.90 2.06 1x5dA4 ARG 103 HB3 0.11 0.00 0.18 -0.04 1.80 2.05 1x5dA4 ARG 103 HG2 0.13 0.04 -0.11 -0.04 1.67 1.69 1x5dA4 ARG 103 HG3 0.09 0.08 -0.11 -0.04 1.67 1.69 1x5dA4 ARG 103 HD2 0.05 -0.04 0.03 -0.04 3.22 3.22 1x5dA4 ARG 103 HD3 0.06 -0.02 -0.01 -0.04 3.22 3.21 1x5dA4 THR 104 H 0.11 0.09 -0.33 -0.55 8.28 7.60 1x5dA4 THR 104 HA 0.08 0.28 0.99 -0.75 4.39 4.98 1x5dA4 THR 104 HB 0.04 0.01 0.07 -0.04 4.32 4.39 1x5dA4 THR 104 HG23 0.05 0.03 -0.11 -0.04 1.22 1.14 1x5dA4 ARG 105 H 0.04 0.25 0.19 -0.55 8.46 8.38 1x5dA4 ARG 105 HA -0.05 0.09 0.32 -0.75 4.34 3.95 1x5dA4 ARG 105 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.80 1x5dA4 ARG 105 HB3 -0.02 0.15 0.27 -0.04 1.80 2.16 1x5dA4 ARG 105 HG2 -0.01 -0.18 -0.01 -0.04 1.67 1.43 1x5dA4 ARG 105 HG3 -0.04 0.07 -0.30 -0.04 1.67 1.36 1x5dA4 ARG 105 HD2 -0.05 -0.00 -0.10 -0.04 3.22 3.03 1x5dA4 ARG 105 HD3 -0.02 0.01 0.01 -0.04 3.22 3.18 1x5dA4 SER 106 H 0.01 -0.04 -0.74 -0.55 8.46 7.14 1x5dA4 SER 106 HA -0.01 0.11 0.35 -0.75 4.49 4.19 1x5dA4 SER 106 HB2 0.01 -0.01 0.05 -0.04 3.95 3.96 1x5dA4 SER 106 HB3 0.03 -0.07 0.06 -0.04 3.93 3.90 1x5dA4 ASP 107 H 0.05 0.17 0.02 -0.55 8.40 8.10 1x5dA4 ASP 107 HA 0.07 0.11 0.50 -0.75 4.63 4.56 1x5dA4 ASP 107 HB2 0.15 -0.03 0.05 -0.04 2.71 2.84 1x5dA4 ASP 107 HB3 0.17 0.05 0.01 -0.04 2.70 2.89 1x5dA4 ILE 108 H 0.09 0.35 -0.19 -0.55 8.25 7.95 1x5dA4 ILE 108 HA -0.10 0.05 0.21 -0.75 4.18 3.58 1x5dA4 ILE 108 HB -0.09 -0.01 -0.15 -0.04 1.89 1.61 1x5dA4 ILE 108 HG12 0.15 0.05 -0.16 -0.04 1.49 1.50 1x5dA4 ILE 108 HG13 0.14 -0.05 -0.25 -0.04 1.21 1.01 1x5dA4 ILE 108 HG23 -0.34 0.01 -0.19 -0.04 0.93 0.37 1x5dA4 ILE 108 HD13 0.29 -0.01 -0.47 -0.04 0.88 0.64 1x5dA4 VAL 109 H -0.05 0.42 -0.59 -0.55 8.24 7.47 1x5dA4 VAL 109 HA -0.13 0.06 0.51 -0.75 4.13 3.80 1x5dA4 VAL 109 HB -0.06 0.16 0.15 -0.04 2.12 2.32 1x5dA4 VAL 109 HG13 -0.09 -0.01 -0.25 -0.04 0.97 0.58 1x5dA4 VAL 109 HG23 -0.15 -0.06 -0.04 -0.04 0.95 0.65 1x5dA4 SER 110 H 0.00 0.49 0.02 -0.55 8.46 8.43 1x5dA4 SER 110 HA 0.00 0.02 0.36 -0.75 4.49 4.12 1x5dA4 SER 110 HB2 0.02 0.14 0.22 -0.04 3.95 4.29 1x5dA4 SER 110 HB3 0.05 0.01 0.12 -0.04 3.93 4.07 1x5dA4 ARG 111 H 0.07 0.45 -0.55 -0.55 8.46 7.88 1x5dA4 ARG 111 HA 0.09 0.06 0.49 -0.75 4.34 4.22 1x5dA4 ARG 111 HB2 0.33 -0.03 -0.02 -0.04 1.90 2.14 1x5dA4 ARG 111 HB3 0.18 0.13 0.02 -0.04 1.80 2.08 1x5dA4 ARG 111 HG2 0.40 -0.03 -0.13 -0.04 1.67 1.86 1x5dA4 ARG 111 HG3 0.13 0.01 -0.43 -0.04 1.67 1.33 1x5dA4 ARG 111 HD2 0.11 -0.01 -0.02 -0.04 3.22 3.25 1x5dA4 ARG 111 HD3 0.16 -0.00 -0.04 -0.04 3.22 3.30 1x5dA4 ALA 112 H -0.01 0.36 -0.07 -0.55 8.40 8.14 1x5dA4 ALA 112 HA 0.01 -0.03 0.30 -0.75 4.34 3.86 1x5dA4 ALA 112 HB3 -0.10 0.03 0.08 -0.04 1.41 1.38 1x5dA4 LEU 113 H 0.01 0.43 -0.54 -0.55 8.37 7.71 1x5dA4 LEU 113 HA 0.12 0.05 0.41 -0.75 4.35 4.18 1x5dA4 LEU 113 HB2 0.03 0.16 0.10 -0.04 1.64 1.89 1x5dA4 LEU 113 HB3 0.07 0.00 -0.04 -0.04 1.64 1.63 1x5dA4 LEU 113 HG -0.06 0.04 -0.05 -0.04 1.64 1.54 1x5dA4 LEU 113 HD13 -0.02 -0.02 -0.04 -0.04 0.93 0.80 1x5dA4 LEU 113 HD23 -0.09 -0.01 -0.06 -0.04 0.89 0.70 1x5dA4 ASP 114 H 0.05 0.36 -0.01 -0.55 8.40 8.26 1x5dA4 ASP 114 HA 0.05 0.01 0.35 -0.75 4.63 4.28 1x5dA4 ASP 114 HB2 0.04 0.01 0.19 -0.04 2.71 2.91 1x5dA4 ASP 114 HB3 0.05 0.11 0.14 -0.04 2.70 2.97 1x5dA4 LEU 115 H 0.07 0.31 -0.62 -0.55 8.37 7.58 1x5dA4 LEU 115 HA 0.03 0.08 0.68 -0.75 4.35 4.38 1x5dA4 LEU 115 HB2 0.06 0.11 0.03 -0.04 1.64 1.80 1x5dA4 LEU 115 HB3 0.04 -0.05 -0.01 -0.04 1.64 1.58 1x5dA4 LEU 115 HG 0.06 0.11 -0.10 -0.04 1.64 1.67 1x5dA4 LEU 115 HD13 0.07 -0.03 -0.14 -0.04 0.93 0.79 1x5dA4 LEU 115 HD23 0.04 -0.01 -0.11 -0.04 0.89 0.77 1x5dA4 PHE 116 H 0.16 0.60 0.14 -0.55 8.34 8.70 1x5dA4 PHE 116 HA -0.03 -0.12 0.39 -0.75 4.62 4.11 1x5dA4 PHE 116 HB2 -0.05 -0.09 0.14 -0.04 3.15 3.11 1x5dA4 PHE 116 HB3 -0.03 0.07 0.25 -0.04 3.06 3.31 1x5dA4 PHE 116 HD2 -0.04 -0.09 0.02 -0.04 7.28 7.13 1x5dA4 PHE 116 HE2 -0.03 0.04 -0.01 -0.04 7.38 7.34 1x5dA4 PHE 116 HZ -0.03 0.02 -0.12 -0.04 7.32 7.15 1x5dA4 SER 117 H 0.01 0.31 -0.61 -0.55 8.46 7.63 1x5dA4 SER 117 HA -0.41 0.23 0.43 -0.75 4.49 3.98 1x5dA4 SER 117 HB2 -0.02 -0.04 0.01 -0.04 3.95 3.86 1x5dA4 SER 117 HB3 -0.04 0.00 0.03 -0.04 3.93 3.88 1x5dA4 ASP 118 H -0.05 0.13 -0.04 -0.55 8.40 7.90 1x5dA4 ASP 118 HA -0.04 -0.05 0.35 -0.75 4.63 4.14 1x5dA4 ASP 118 HB2 -0.01 0.06 0.21 -0.04 2.71 2.93 1x5dA4 ASP 118 HB3 -0.01 -0.07 0.03 -0.04 2.70 2.61 1x5dA4 ASN 119 H -0.08 0.32 -0.37 -0.55 8.53 7.85 1x5dA4 ASN 119 HA -0.04 0.08 0.77 -0.75 4.76 4.81 1x5dA4 ASN 119 HB2 -0.02 0.02 0.04 -0.04 2.88 2.88 1x5dA4 ASN 119 HB3 -0.00 -0.07 0.03 -0.04 2.79 2.71 1x5dA4 ASN 119 HD21 0.01 -0.07 -0.06 -0.04 7.03 6.87 1x5dA4 ASN 119 HD22 0.03 -0.13 -0.22 -0.04 7.74 7.38 1x5dA4 ALA 120 H -0.16 -0.04 0.12 -0.55 8.40 7.77 1x5dA4 ALA 120 HA -0.14 -0.05 0.45 -0.75 4.34 3.85 1x5dA4 ALA 120 HB3 -0.43 -0.05 0.14 -0.04 1.41 1.03 1x5dA4 PRO 121 HA -0.13 0.13 0.50 -0.51 4.44 4.43 1x5dA4 PRO 121 HB2 -0.05 0.03 0.04 -0.04 2.28 2.26 1x5dA4 PRO 121 HB3 -0.06 -0.02 0.14 -0.04 2.02 2.04 1x5dA4 PRO 121 HG2 -0.03 -0.01 0.15 -0.04 2.03 2.10 1x5dA4 PRO 121 HG3 -0.03 -0.04 0.12 -0.04 2.03 2.04 1x5dA4 PRO 121 HD2 -0.07 0.02 0.24 -0.04 3.68 3.83 1x5dA4 PRO 121 HD3 -0.07 0.13 0.24 -0.04 3.65 3.90 1x5dA4 PRO 122 HA -0.07 0.08 0.38 -0.51 4.44 4.32 1x5dA4 PRO 122 HB2 -0.02 0.04 -0.00 -0.04 2.28 2.26 1x5dA4 PRO 122 HB3 -0.07 -0.01 0.10 -0.04 2.02 2.00 1x5dA4 PRO 122 HG2 -0.05 -0.05 -0.01 -0.04 2.03 1.88 1x5dA4 PRO 122 HG3 -0.06 0.00 0.05 -0.04 2.03 1.98 1x5dA4 PRO 122 HD2 -0.09 -0.02 0.23 -0.04 3.68 3.76 1x5dA4 PRO 122 HD3 -0.16 0.46 0.28 -0.04 3.65 4.19 1x5dA4 PRO 123 HA 0.03 0.05 0.43 -0.51 4.44 4.44 1x5dA4 PRO 123 HB2 0.02 -0.02 -0.09 -0.04 2.28 2.16 1x5dA4 PRO 123 HB3 0.04 0.04 0.07 -0.04 2.02 2.14 1x5dA4 PRO 123 HG2 0.03 -0.02 0.10 -0.04 2.03 2.11 1x5dA4 PRO 123 HG3 0.06 0.03 0.07 -0.04 2.03 2.15 1x5dA4 PRO 123 HD2 0.05 0.07 0.20 -0.04 3.68 3.95 1x5dA4 PRO 123 HD3 0.14 0.19 0.17 -0.04 3.65 4.11 1x5dA4 GLU 124 H 0.01 0.14 0.14 -0.55 8.60 8.34 1x5dA4 GLU 124 HA -0.00 0.13 0.64 -0.75 4.29 4.30 1x5dA4 GLU 124 HB2 -0.00 0.08 0.10 -0.04 2.09 2.22 1x5dA4 GLU 124 HB3 0.00 -0.05 0.21 -0.04 1.99 2.11 1x5dA4 GLU 124 HG2 -0.00 -0.04 -0.01 -0.04 2.34 2.25 1x5dA4 GLU 124 HG3 -0.00 -0.03 -0.20 -0.04 2.34 2.07 1x5dA4 LEU 125 H 0.00 0.31 0.18 -0.55 8.37 8.31 1x5dA4 LEU 125 HA 0.00 0.14 0.91 -0.75 4.35 4.66 1x5dA4 LEU 125 HB2 0.00 0.05 -0.01 -0.04 1.64 1.64 1x5dA4 LEU 125 HB3 0.00 0.09 -0.06 -0.04 1.64 1.63 1x5dA4 LEU 125 HG 0.01 -0.00 -0.33 -0.04 1.64 1.27 1x5dA4 LEU 125 HD13 0.01 0.00 -0.07 -0.04 0.93 0.83 1x5dA4 LEU 125 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1x5dA4 LEU 126 H 0.00 0.11 0.11 -0.55 8.37 8.04 1x5dA4 LEU 126 HA -0.00 0.06 0.56 -0.75 4.35 4.22 1x5dA4 LEU 126 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 1x5dA4 LEU 126 HB3 -0.00 0.00 0.09 -0.04 1.64 1.69 1x5dA4 LEU 126 HG -0.00 0.16 -0.06 -0.04 1.64 1.70 1x5dA4 LEU 126 HD13 -0.00 -0.02 0.05 -0.04 0.93 0.91 1x5dA4 LEU 126 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.83 1x5dA4 GLU 127 H -0.00 0.06 0.16 -0.55 8.60 8.28 1x5dA4 GLU 127 HA 0.00 0.04 0.36 -0.75 4.29 3.94 1x5dA4 GLU 127 HB2 -0.00 0.02 -0.00 -0.04 2.09 2.07 1x5dA4 GLU 127 HB3 -0.00 0.02 0.14 -0.04 1.99 2.10 1x5dA4 GLU 127 HG2 -0.00 -0.07 0.13 -0.04 2.34 2.36 1x5dA4 GLU 127 HG3 -0.00 0.01 -0.02 -0.04 2.34 2.29 1x5dA4 SER 128 H 0.00 0.19 0.22 -0.55 8.46 8.32 1x5dA4 SER 128 HA -0.00 0.11 0.80 -0.75 4.49 4.65 1x5dA4 SER 128 HB2 0.00 -0.04 0.04 -0.04 3.95 3.91 1x5dA4 SER 128 HB3 -0.00 -0.01 0.06 -0.04 3.93 3.94 1x5dA4 GLY 129 H -0.00 0.20 0.13 -0.55 8.43 8.22 1x5dA4 GLY 129 HA2 0.00 0.13 0.68 -0.51 4.01 4.31 1x5dA4 GLY 129 HA3 0.00 0.03 0.33 -0.51 4.01 3.87 1x5dA4 PRO 130 HA -0.00 0.08 0.44 -0.51 4.44 4.44 1x5dA4 PRO 130 HB2 -0.00 -0.01 -0.03 -0.04 2.28 2.20 1x5dA4 PRO 130 HB3 -0.00 0.03 0.09 -0.04 2.02 2.11 1x5dA4 PRO 130 HG2 -0.00 0.03 0.04 -0.04 2.03 2.05 1x5dA4 PRO 130 HG3 0.00 0.05 0.07 -0.04 2.03 2.10 1x5dA4 PRO 130 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1x5dA4 PRO 130 HD3 0.00 0.14 0.19 -0.04 3.65 3.94 1x5dA4 SER 131 H -0.00 0.16 0.06 -0.55 8.46 8.13 1x5dA4 SER 131 HA -0.00 0.10 0.66 -0.75 4.49 4.50 1x5dA4 SER 131 HB2 -0.00 0.13 -0.17 -0.04 3.95 3.87 1x5dA4 SER 131 HB3 -0.00 -0.03 0.07 -0.04 3.93 3.93 1x5dA4 SER 132 H -0.00 0.17 0.07 -0.55 8.46 8.15 1x5dA4 SER 132 HA -0.00 0.10 0.69 -0.75 4.49 4.53 1x5dA4 SER 132 HB2 -0.00 -0.01 0.06 -0.04 3.95 3.96 1x5dA4 SER 132 HB3 -0.00 0.01 0.10 -0.04 3.93 4.00 1x5dA4 GLY 133 H -0.00 0.19 0.11 -0.55 8.43 8.18 1x5dA4 GLY 133 HA2 -0.00 0.25 0.67 -0.51 4.01 4.42 1x5dA4 GLY 133 HA3 -0.00 0.06 0.17 -0.51 4.01 3.73