============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 7 0.900 6.781 12.524 -12.480 -99.200 -91.000 PHE 12 1.000 -3.842 4.440 -5.654 -99.200 -91.000 PHE 15 1.000 1.102 -1.110 -7.742 -99.200 -91.000 TRP 24 1.040 -14.458 1.094 -11.329 -99.200 -91.000 TRP6 24 1.020 -14.754 -1.267 -11.095 -99.200 -91.000 TYR 32 0.840 -11.141 -5.072 -1.071 -99.200 -91.000 PHE 39 1.000 4.327 -8.992 0.007 -99.200 -91.000 TYR 44 0.840 -0.960 -19.861 -2.867 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4xA1 LYS 21 H 0.00 0.25 0.08 -0.55 8.42 8.20 1s4xA1 LYS 21 HA 0.01 -0.00 0.13 -0.75 4.32 3.70 1s4xA1 LYS 21 HB2 -0.00 0.01 0.03 -0.04 1.87 1.87 1s4xA1 LYS 21 HB3 -0.00 0.03 -0.12 -0.04 1.79 1.66 1s4xA1 LYS 21 HG2 0.00 -0.01 0.01 -0.04 1.46 1.43 1s4xA1 LYS 21 HG3 -0.00 0.04 -0.00 -0.04 1.46 1.46 1s4xA1 LYS 21 HD2 0.00 -0.06 -0.05 -0.04 1.69 1.54 1s4xA1 LYS 21 HD3 -0.00 0.04 -0.03 -0.04 1.68 1.64 1s4xA1 LYS 21 HE2 -0.01 -0.01 -0.04 -0.04 2.99 2.89 1s4xA1 LYS 21 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.91 1s4xA1 LEU 22 H 0.00 0.27 0.09 -0.55 8.37 8.19 1s4xA1 LEU 22 HA 0.01 0.12 0.36 -0.75 4.35 4.08 1s4xA1 LEU 22 HB2 0.00 0.08 0.15 -0.04 1.64 1.84 1s4xA1 LEU 22 HB3 0.00 -0.08 0.21 -0.04 1.64 1.73 1s4xA1 LEU 22 HG 0.01 -0.03 -0.19 -0.04 1.64 1.39 1s4xA1 LEU 22 HD13 0.01 0.01 -0.03 -0.04 0.93 0.89 1s4xA1 LEU 22 HD23 0.00 0.02 0.02 -0.04 0.89 0.89 1s4xA1 LEU 23 H 0.01 0.15 -0.02 -0.55 8.37 7.97 1s4xA1 LEU 23 HA 0.04 0.16 0.74 -0.75 4.35 4.55 1s4xA1 LEU 23 HB2 -0.00 0.03 0.11 -0.04 1.64 1.74 1s4xA1 LEU 23 HB3 -0.02 0.05 0.02 -0.04 1.64 1.65 1s4xA1 LEU 23 HG 0.06 -0.07 0.08 -0.04 1.64 1.68 1s4xA1 LEU 23 HD13 0.02 0.03 0.01 -0.04 0.93 0.95 1s4xA1 LEU 23 HD23 -0.11 0.03 -0.01 -0.04 0.89 0.75 1s4xA1 ILE 24 H 0.02 0.04 -0.16 -0.55 8.25 7.59 1s4xA1 ILE 24 HA 0.06 0.09 0.30 -0.75 4.18 3.87 1s4xA1 ILE 24 HB 0.02 0.07 -0.06 -0.04 1.89 1.88 1s4xA1 ILE 24 HG12 0.00 -0.03 0.05 -0.04 1.49 1.47 1s4xA1 ILE 24 HG13 0.01 -0.13 -0.09 -0.04 1.21 0.96 1s4xA1 ILE 24 HG23 0.02 0.02 0.04 -0.04 0.93 0.98 1s4xA1 ILE 24 HD13 0.00 0.03 0.02 -0.04 0.88 0.89 1s4xA1 THR 25 H 0.03 0.13 -1.05 -0.55 8.28 6.84 1s4xA1 THR 25 HA 0.03 0.08 0.72 -0.75 4.39 4.46 1s4xA1 THR 25 HB 0.01 0.14 0.10 -0.04 4.32 4.53 1s4xA1 THR 25 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.10 1s4xA1 ILE 26 H 0.05 0.20 0.03 -0.55 8.25 7.98 1s4xA1 ILE 26 HA 0.04 0.09 0.64 -0.75 4.18 4.20 1s4xA1 ILE 26 HB 0.07 -0.07 0.27 -0.04 1.89 2.12 1s4xA1 ILE 26 HG12 0.03 -0.01 0.06 -0.04 1.49 1.52 1s4xA1 ILE 26 HG13 0.03 0.11 0.16 -0.04 1.21 1.47 1s4xA1 ILE 26 HG23 0.05 0.00 -0.06 -0.04 0.93 0.88 1s4xA1 ILE 26 HD13 0.03 -0.03 -0.01 -0.04 0.88 0.82 1s4xA1 HIS 27 H 0.15 0.95 0.21 -0.55 8.41 9.18 1s4xA1 HIS 27 HA 0.02 0.07 0.42 -0.75 4.63 4.40 1s4xA1 HIS 27 HB2 0.02 -0.05 0.06 -0.04 3.26 3.25 1s4xA1 HIS 27 HB3 0.02 -0.00 -0.10 -0.04 3.20 3.08 1s4xA1 HIS 27 HD2 0.01 -0.01 0.00 -0.04 6.97 6.93 1s4xA1 HIS 27 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1s4xA1 ASP 28 H 0.08 0.05 -0.95 -0.55 8.40 7.04 1s4xA1 ASP 28 HA 0.06 0.17 0.83 -0.75 4.63 4.93 1s4xA1 ASP 28 HB2 0.07 0.14 0.15 -0.04 2.71 3.03 1s4xA1 ASP 28 HB3 0.09 -0.07 0.01 -0.04 2.70 2.69 1s4xA1 ARG 29 H 0.06 0.57 0.01 -0.55 8.46 8.54 1s4xA1 ARG 29 HA 0.15 -0.04 0.37 -0.75 4.34 4.07 1s4xA1 ARG 29 HB2 0.05 -0.08 0.14 -0.04 1.90 1.97 1s4xA1 ARG 29 HB3 0.02 0.20 0.25 -0.04 1.80 2.23 1s4xA1 ARG 29 HG2 0.04 0.14 0.16 -0.04 1.67 1.97 1s4xA1 ARG 29 HG3 0.05 -0.06 -0.26 -0.04 1.67 1.36 1s4xA1 ARG 29 HD2 0.03 -0.04 0.00 -0.04 3.22 3.17 1s4xA1 ARG 29 HD3 0.02 0.05 -0.00 -0.04 3.22 3.24 1s4xA1 LYS 30 H 0.04 0.10 -1.25 -0.55 8.42 6.76 1s4xA1 LYS 30 HA 0.03 0.03 0.27 -0.75 4.32 3.89 1s4xA1 LYS 30 HB2 -0.05 0.10 -0.04 -0.04 1.87 1.83 1s4xA1 LYS 30 HB3 -0.03 0.01 -0.01 -0.04 1.79 1.72 1s4xA1 LYS 30 HG2 -0.06 0.01 -0.05 -0.04 1.46 1.31 1s4xA1 LYS 30 HG3 -0.03 -0.03 -0.10 -0.04 1.46 1.26 1s4xA1 LYS 30 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.60 1s4xA1 LYS 30 HD3 -0.06 0.03 -0.01 -0.04 1.68 1.59 1s4xA1 LYS 30 HE2 -0.03 -0.01 -0.02 -0.04 2.99 2.90 1s4xA1 LYS 30 HE3 -0.04 0.00 -0.03 -0.04 2.99 2.88 1s4xA1 GLU 31 H 0.08 0.48 -0.12 -0.55 8.60 8.50 1s4xA1 GLU 31 HA 0.01 0.04 0.40 -0.75 4.29 3.98 1s4xA1 GLU 31 HB2 0.21 -0.01 0.11 -0.04 2.09 2.36 1s4xA1 GLU 31 HB3 0.35 -0.01 0.05 -0.04 1.99 2.34 1s4xA1 GLU 31 HG2 0.08 0.10 0.16 -0.04 2.34 2.64 1s4xA1 GLU 31 HG3 0.12 0.00 0.07 -0.04 2.34 2.49 1s4xA1 PHE 32 H 0.32 0.18 -0.19 -0.55 8.34 8.10 1s4xA1 PHE 32 HA 0.19 -0.01 0.37 -0.75 4.62 4.41 1s4xA1 PHE 32 HB2 0.06 -0.03 0.18 -0.04 3.15 3.32 1s4xA1 PHE 32 HB3 0.05 0.04 0.01 -0.04 3.06 3.13 1s4xA1 PHE 32 HD2 0.03 -0.01 -0.05 -0.04 7.28 7.21 1s4xA1 PHE 32 HE2 -0.02 -0.00 -0.03 -0.04 7.38 7.28 1s4xA1 PHE 32 HZ -0.03 0.02 -0.02 -0.04 7.32 7.25 1s4xA1 ALA 33 H 0.21 1.23 0.05 -0.55 8.40 9.35 1s4xA1 ALA 33 HA 0.13 -0.06 0.32 -0.75 4.34 3.98 1s4xA1 ALA 33 HB3 0.07 -0.00 0.04 -0.04 1.41 1.47 1s4xA1 LYS 34 H 0.05 0.34 -0.84 -0.55 8.42 7.42 1s4xA1 LYS 34 HA -0.05 0.04 0.70 -0.75 4.32 4.26 1s4xA1 LYS 34 HB2 -0.10 0.12 0.11 -0.04 1.87 1.96 1s4xA1 LYS 34 HB3 -0.33 -0.03 0.25 -0.04 1.79 1.65 1s4xA1 LYS 34 HG2 -0.12 -0.02 0.04 -0.04 1.46 1.33 1s4xA1 LYS 34 HG3 -0.21 -0.04 -0.00 -0.04 1.46 1.17 1s4xA1 LYS 34 HD2 -0.46 0.01 -0.33 -0.04 1.69 0.88 1s4xA1 LYS 34 HD3 -0.16 -0.05 -0.02 -0.04 1.68 1.41 1s4xA1 LYS 34 HE2 -0.13 -0.00 -0.01 -0.04 2.99 2.80 1s4xA1 LYS 34 HE3 -0.25 -0.00 -0.04 -0.04 2.99 2.66 1s4xA1 PHE 35 H -0.06 1.04 0.33 -0.55 8.34 9.11 1s4xA1 PHE 35 HA -0.06 -0.00 0.37 -0.75 4.62 4.18 1s4xA1 PHE 35 HB2 -0.26 0.06 0.09 -0.04 3.15 3.00 1s4xA1 PHE 35 HB3 -0.18 -0.10 0.09 -0.04 3.06 2.83 1s4xA1 PHE 35 HD2 -0.12 -0.01 -0.08 -0.04 7.28 7.03 1s4xA1 PHE 35 HE2 -0.05 -0.01 0.00 -0.04 7.38 7.29 1s4xA1 PHE 35 HZ -0.03 0.00 -0.00 -0.04 7.32 7.25 1s4xA1 GLU 36 H 0.08 0.35 -1.26 -0.55 8.60 7.22 1s4xA1 GLU 36 HA 0.09 -0.15 0.31 -0.75 4.29 3.79 1s4xA1 GLU 36 HB2 0.12 -0.13 0.04 -0.04 2.09 2.08 1s4xA1 GLU 36 HB3 0.12 0.17 0.03 -0.04 1.99 2.27 1s4xA1 GLU 36 HG2 0.05 0.08 0.13 -0.04 2.34 2.56 1s4xA1 GLU 36 HG3 0.08 -0.09 -0.21 -0.04 2.34 2.08 1s4xA1 GLU 37 H 0.03 0.57 -0.11 -0.55 8.60 8.55 1s4xA1 GLU 37 HA 0.06 -0.01 0.32 -0.75 4.29 3.91 1s4xA1 GLU 37 HB2 0.00 0.03 0.15 -0.04 2.09 2.24 1s4xA1 GLU 37 HB3 -0.01 0.01 0.02 -0.04 1.99 1.97 1s4xA1 GLU 37 HG2 0.02 0.00 -0.10 -0.04 2.34 2.21 1s4xA1 GLU 37 HG3 0.03 -0.03 0.10 -0.04 2.34 2.39 1s4xA1 GLU 38 H 0.06 0.38 -0.60 -0.55 8.60 7.90 1s4xA1 GLU 38 HA 0.04 0.09 0.63 -0.75 4.29 4.30 1s4xA1 GLU 38 HB2 0.11 0.18 0.24 -0.04 2.09 2.58 1s4xA1 GLU 38 HB3 0.05 -0.06 0.04 -0.04 1.99 1.98 1s4xA1 GLU 38 HG2 0.04 -0.00 0.03 -0.04 2.34 2.37 1s4xA1 GLU 38 HG3 0.05 -0.03 -0.06 -0.04 2.34 2.25 1s4xA1 ARG 39 H 0.04 0.38 0.15 -0.55 8.46 8.48 1s4xA1 ARG 39 HA 0.01 0.18 0.81 -0.75 4.34 4.59 1s4xA1 ARG 39 HB2 -0.00 -0.14 0.24 -0.04 1.90 1.97 1s4xA1 ARG 39 HB3 0.01 0.08 0.11 -0.04 1.80 1.97 1s4xA1 ARG 39 HG2 -0.02 0.03 0.03 -0.04 1.67 1.66 1s4xA1 ARG 39 HG3 0.00 0.12 0.02 -0.04 1.67 1.76 1s4xA1 ARG 39 HD2 -0.15 0.03 -0.02 -0.04 3.22 3.04 1s4xA1 ARG 39 HD3 -0.03 -0.07 -0.04 -0.04 3.22 3.03 1s4xA1 ALA 40 H 0.06 0.96 0.02 -0.55 8.40 8.90 1s4xA1 ALA 40 HA 0.06 -0.06 0.31 -0.75 4.34 3.90 1s4xA1 ALA 40 HB3 0.22 -0.02 -0.03 -0.04 1.41 1.53 1s4xA1 ARG 41 H -0.24 3.24 0.98 -0.55 8.46 11.89 1s4xA1 ARG 41 HA -2.70 0.15 0.60 -0.75 4.34 1.63 1s4xA1 ARG 41 HB2 -0.33 0.21 0.16 -0.04 1.90 1.89 1s4xA1 ARG 41 HB3 -0.65 -0.22 0.05 -0.04 1.80 0.94 1s4xA1 ARG 41 HG2 -0.36 0.02 -0.12 -0.04 1.67 1.17 1s4xA1 ARG 41 HG3 -0.16 0.01 -0.38 -0.04 1.67 1.10 1s4xA1 ARG 41 HD2 -0.02 0.01 -0.07 -0.04 3.22 3.09 1s4xA1 ARG 41 HD3 0.02 -0.08 -0.06 -0.04 3.22 3.06 1s4xA1 ALA 42 H -0.24 0.48 0.14 -0.55 8.40 8.23 1s4xA1 ALA 42 HA -0.18 0.04 0.37 -0.75 4.34 3.81 1s4xA1 ALA 42 HB3 0.06 0.04 0.07 -0.04 1.41 1.53 1s4xA1 LYS 43 H -0.53 -0.05 -1.41 -0.55 8.42 5.87 1s4xA1 LYS 43 HA -0.03 0.20 0.77 -0.75 4.32 4.51 1s4xA1 LYS 43 HB2 0.22 0.03 -0.04 -0.04 1.87 2.04 1s4xA1 LYS 43 HB3 0.06 0.00 -0.07 -0.04 1.79 1.74 1s4xA1 LYS 43 HG2 -0.47 -0.13 -0.23 -0.04 1.46 0.59 1s4xA1 LYS 43 HG3 0.50 0.04 -0.05 -0.04 1.46 1.92 1s4xA1 LYS 43 HD2 0.06 -0.12 -0.21 -0.04 1.69 1.38 1s4xA1 LYS 43 HD3 0.17 0.07 0.02 -0.04 1.68 1.89 1s4xA1 LYS 43 HE2 0.21 0.02 -0.04 -0.04 2.99 3.14 1s4xA1 LYS 43 HE3 0.12 -0.02 -0.08 -0.04 2.99 2.97 1s4xA1 TRP 44 H -0.92 0.12 -0.05 -0.55 7.97 6.57 1s4xA1 TRP 44 HA 0.00 0.20 0.72 -0.75 4.62 4.78 1s4xA1 TRP 44 HB2 0.00 -0.02 0.22 -0.04 3.23 3.40 1s4xA1 TRP 44 HB3 0.01 0.08 -0.03 -0.04 3.23 3.25 1s4xA1 TRP 44 HD1 0.02 0.01 -0.24 -0.04 7.22 6.97 1s4xA1 TRP 44 HE1 0.03 0.09 0.08 -0.04 10.20 10.36 1s4xA1 TRP 44 HE3 0.01 0.01 -0.00 -0.04 7.59 7.56 1s4xA1 TRP 44 HZ2 0.03 0.04 -0.24 -0.04 7.44 7.23 1s4xA1 TRP 44 HZ3 0.01 -0.04 -0.01 -0.04 7.13 7.06 1s4xA1 TRP 44 HH2 0.03 -0.00 -0.09 -0.04 7.19 7.08 1s4xA1 ASP 45 H -0.32 0.20 0.03 -0.55 8.40 7.76 1s4xA1 ASP 45 HA -0.08 0.06 0.52 -0.75 4.63 4.38 1s4xA1 ASP 45 HB2 -0.95 -0.04 -0.10 -0.04 2.71 1.58 1s4xA1 ASP 45 HB3 -0.30 -0.17 0.06 -0.04 2.70 2.25 1s4xA1 THR 46 H -0.49 0.12 -0.27 -0.55 8.28 7.09 1s4xA1 THR 46 HA -0.19 -0.03 0.18 -0.75 4.39 3.60 1s4xA1 THR 46 HB -0.16 0.03 -0.40 -0.04 4.32 3.75 1s4xA1 THR 46 HG23 -0.21 -0.00 -0.06 -0.04 1.22 0.91 1s4xA1 ALA 47 H -0.31 0.42 -0.94 -0.55 8.40 7.02 1s4xA1 ALA 47 HA -1.88 0.19 0.82 -0.75 4.34 2.72 1s4xA1 ALA 47 HB3 -0.44 0.01 -0.03 -0.04 1.41 0.91 1s4xA1 ASN 48 H -0.18 -0.04 -0.09 -0.55 8.53 7.67 1s4xA1 ASN 48 HA -0.01 0.05 0.29 -0.75 4.76 4.34 1s4xA1 ASN 48 HB2 0.09 0.03 0.16 -0.04 2.88 3.12 1s4xA1 ASN 48 HB3 0.05 0.07 0.15 -0.04 2.79 3.03 1s4xA1 ASN 48 HD21 0.04 0.56 -0.83 -0.04 7.03 6.75 1s4xA1 ASN 48 HD22 0.02 -0.02 -0.25 -0.04 7.74 7.46 1s4xA1 ASN 49 H 0.08 0.01 0.08 -0.55 8.53 8.15 1s4xA1 ASN 49 HA 0.07 0.19 0.59 -0.75 4.76 4.86 1s4xA1 ASN 49 HB2 0.10 -0.01 0.17 -0.04 2.88 3.09 1s4xA1 ASN 49 HB3 0.08 -0.13 0.07 -0.04 2.79 2.76 1s4xA1 ASN 49 HD21 0.06 0.04 0.03 -0.04 7.03 7.12 1s4xA1 ASN 49 HD22 0.09 -0.01 0.05 -0.04 7.74 7.83 1s4xA1 PRO 50 HA 0.20 0.17 0.37 -0.51 4.44 4.67 1s4xA1 PRO 50 HB2 0.01 0.02 0.01 -0.04 2.28 2.27 1s4xA1 PRO 50 HB3 0.04 0.08 0.14 -0.04 2.02 2.24 1s4xA1 PRO 50 HG2 0.03 0.04 0.08 -0.04 2.03 2.14 1s4xA1 PRO 50 HG3 0.05 0.09 0.11 -0.04 2.03 2.23 1s4xA1 PRO 50 HD2 0.06 0.06 0.25 -0.04 3.68 4.01 1s4xA1 PRO 50 HD3 0.07 0.25 0.28 -0.04 3.65 4.20 1s4xA1 LEU 51 H 0.08 0.01 -1.13 -0.55 8.37 6.78 1s4xA1 LEU 51 HA 0.00 0.07 0.31 -0.75 4.35 3.98 1s4xA1 LEU 51 HB2 0.06 -0.03 0.04 -0.04 1.64 1.67 1s4xA1 LEU 51 HB3 0.08 -0.00 0.03 -0.04 1.64 1.71 1s4xA1 LEU 51 HG 0.07 0.05 -0.01 -0.04 1.64 1.70 1s4xA1 LEU 51 HD13 0.02 0.01 -0.10 -0.04 0.93 0.81 1s4xA1 LEU 51 HD23 0.03 0.00 0.02 -0.04 0.89 0.90 1s4xA1 TYR 52 H 0.18 0.49 -0.24 -0.55 8.29 8.17 1s4xA1 TYR 52 HA -0.05 -0.01 0.38 -0.75 4.56 4.13 1s4xA1 TYR 52 HB2 -0.09 0.02 0.04 -0.04 3.06 2.98 1s4xA1 TYR 52 HB3 -0.06 0.09 -0.09 -0.04 2.98 2.88 1s4xA1 TYR 52 HD2 -0.04 0.05 -0.04 -0.04 7.15 7.08 1s4xA1 TYR 52 HE2 -0.03 -0.04 -0.03 -0.04 6.85 6.70 1s4xA1 LYS 53 H -0.48 0.26 -0.48 -0.55 8.42 7.17 1s4xA1 LYS 53 HA -0.80 0.06 0.62 -0.75 4.32 3.45 1s4xA1 LYS 53 HB2 -0.55 -0.03 0.18 -0.04 1.87 1.42 1s4xA1 LYS 53 HB3 -0.26 -0.02 0.04 -0.04 1.79 1.51 1s4xA1 LYS 53 HG2 -0.70 0.01 0.04 -0.04 1.46 0.77 1s4xA1 LYS 53 HG3 -0.15 -0.00 0.05 -0.04 1.46 1.32 1s4xA1 LYS 53 HD2 -0.25 -0.06 0.20 -0.04 1.69 1.54 1s4xA1 LYS 53 HD3 -0.16 -0.00 0.06 -0.04 1.68 1.54 1s4xA1 LYS 53 HE2 -0.06 0.01 0.02 -0.04 2.99 2.92 1s4xA1 LYS 53 HE3 -0.11 0.01 -0.00 -0.04 2.99 2.85 1s4xA1 GLU 54 H -0.17 0.35 -0.22 -0.55 8.60 8.01 1s4xA1 GLU 54 HA -0.10 0.02 0.63 -0.75 4.29 4.09 1s4xA1 GLU 54 HB2 -0.05 0.07 0.17 -0.04 2.09 2.25 1s4xA1 GLU 54 HB3 -0.06 -0.03 0.02 -0.04 1.99 1.88 1s4xA1 GLU 54 HG2 -0.06 -0.00 -0.10 -0.04 2.34 2.13 1s4xA1 GLU 54 HG3 -0.05 0.01 -0.48 -0.04 2.34 1.79 1s4xA1 ALA 55 H -0.10 0.90 0.04 -0.55 8.40 8.70 1s4xA1 ALA 55 HA -0.02 0.03 0.34 -0.75 4.34 3.94 1s4xA1 ALA 55 HB3 -0.03 0.06 -0.02 -0.04 1.41 1.38 1s4xA1 THR 56 H -0.13 0.24 -0.59 -0.55 8.28 7.25 1s4xA1 THR 56 HA -0.06 0.10 0.57 -0.75 4.39 4.25 1s4xA1 THR 56 HB -0.10 -0.02 -0.01 -0.04 4.32 4.15 1s4xA1 THR 56 HG23 -0.12 -0.01 0.03 -0.04 1.22 1.08 1s4xA1 SER 57 H -0.09 0.28 -0.22 -0.55 8.46 7.89 1s4xA1 SER 57 HA -0.00 -0.03 0.48 -0.75 4.49 4.18 1s4xA1 SER 57 HB2 -0.07 0.16 0.24 -0.04 3.95 4.23 1s4xA1 SER 57 HB3 -0.07 0.11 0.15 -0.04 3.93 4.08 1s4xA1 THR 58 H -0.02 0.43 -0.72 -0.55 8.28 7.42 1s4xA1 THR 58 HA -0.06 -0.02 0.27 -0.75 4.39 3.83 1s4xA1 THR 58 HB 0.03 0.09 0.00 -0.04 4.32 4.40 1s4xA1 THR 58 HG23 -0.02 -0.03 0.03 -0.04 1.22 1.17 1s4xA1 PHE 59 H 0.13 0.38 -0.97 -0.55 8.34 7.33 1s4xA1 PHE 59 HA -0.02 0.09 0.56 -0.75 4.62 4.49 1s4xA1 PHE 59 HB2 -0.04 0.07 0.13 -0.04 3.15 3.26 1s4xA1 PHE 59 HB3 -0.04 -0.05 0.15 -0.04 3.06 3.08 1s4xA1 PHE 59 HD2 -0.02 -0.01 -0.15 -0.04 7.28 7.07 1s4xA1 PHE 59 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 1s4xA1 PHE 59 HZ -0.01 -0.01 -0.00 -0.04 7.32 7.26 1s4xA1 THR 60 H 0.17 0.21 0.13 -0.55 8.28 8.25 1s4xA1 THR 60 HA 0.14 0.10 0.65 -0.75 4.39 4.52 1s4xA1 THR 60 HB 0.09 0.03 0.21 -0.04 4.32 4.61 1s4xA1 THR 60 HG23 0.07 -0.01 -0.08 -0.04 1.22 1.17 1s4xA1 ASN 61 H -0.04 1.07 -0.02 -0.55 8.53 9.00 1s4xA1 ASN 61 HA -0.48 -0.01 0.33 -0.75 4.76 3.85 1s4xA1 ASN 61 HB2 -0.19 0.01 -0.16 -0.04 2.88 2.50 1s4xA1 ASN 61 HB3 -0.18 0.11 -0.08 -0.04 2.79 2.60 1s4xA1 ASN 61 HD21 -0.51 -0.03 -0.00 -0.04 7.03 6.45 1s4xA1 ASN 61 HD22 -0.55 -0.01 0.00 -0.04 7.74 7.15 1s4xA1 ILE 62 H -0.03 0.11 -1.23 -0.55 8.25 6.55 1s4xA1 ILE 62 HA 0.06 0.16 0.74 -0.75 4.18 4.39 1s4xA1 ILE 62 HB -0.10 0.03 -0.02 -0.04 1.89 1.76 1s4xA1 ILE 62 HG12 -0.09 -0.04 -0.16 -0.04 1.49 1.16 1s4xA1 ILE 62 HG13 -0.13 0.10 -0.14 -0.04 1.21 1.00 1s4xA1 ILE 62 HG23 -0.04 -0.02 0.06 -0.04 0.93 0.89 1s4xA1 ILE 62 HD13 -0.19 -0.01 0.07 -0.04 0.88 0.70 1s4xA1 THR 63 H 0.11 0.39 0.00 -0.55 8.28 8.23 1s4xA1 THR 63 HA 0.06 0.19 0.87 -0.75 4.39 4.75 1s4xA1 THR 63 HB 0.07 0.02 0.18 -0.04 4.32 4.55 1s4xA1 THR 63 HG23 0.06 -0.02 -0.06 -0.04 1.22 1.17 1s4xA1 TYR 64 H 0.35 0.69 0.20 -0.55 8.29 8.98 1s4xA1 TYR 64 HA 0.01 0.01 0.35 -0.75 4.56 4.17 1s4xA1 TYR 64 HB2 0.00 -0.03 0.08 -0.04 3.06 3.07 1s4xA1 TYR 64 HB3 0.00 0.03 -0.03 -0.04 2.98 2.94 1s4xA1 TYR 64 HD2 -0.01 -0.14 -0.28 -0.04 7.15 6.69 1s4xA1 TYR 64 HE2 -0.01 -0.02 -0.05 -0.04 6.85 6.73 1s4xA1 ARG 65 H -0.02 0.02 -1.38 -0.55 8.46 6.52 1s4xA1 ARG 65 HA -0.57 0.05 0.29 -0.75 4.34 3.35 1s4xA1 ARG 65 HB2 -0.12 0.02 -0.05 -0.04 1.90 1.71 1s4xA1 ARG 65 HB3 -0.09 0.11 -0.03 -0.04 1.80 1.76 1s4xA1 ARG 65 HG2 -0.08 0.05 0.03 -0.04 1.67 1.63 1s4xA1 ARG 65 HG3 -0.16 -0.03 0.12 -0.04 1.67 1.56 1s4xA1 ARG 65 HD2 -0.15 -0.04 0.00 -0.04 3.22 3.00 1s4xA1 ARG 65 HD3 -0.39 -0.02 -0.04 -0.04 3.22 2.73 1s4xA1 GLY 66 H -0.08 0.19 -1.00 -0.55 8.43 7.00 1s4xA1 GLY 66 HA2 -0.03 -0.04 0.25 -0.51 4.01 3.68 1s4xA1 GLY 66 HA3 -0.06 0.01 0.28 -0.51 4.01 3.74 1s4xA1 THR 67 H -0.06 0.00 -1.21 -0.55 8.28 6.47 1s4xA1 THR 67 HA -0.02 0.06 0.23 -0.75 4.39 3.91 1s4xA1 THR 67 HB -0.05 0.08 -0.10 -0.04 4.32 4.21 1s4xA1 THR 67 HG23 -0.02 -0.03 0.04 -0.04 1.22 1.16