============================================================================= 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 7.065 12.671 -12.209 -99.200 -91.000 PHE 12 1.000 -2.574 5.424 -5.075 -99.200 -91.000 PHE 15 1.000 1.299 -1.009 -7.997 -99.200 -91.000 TRP 24 1.040 -15.428 -2.825 -12.506 -99.200 -91.000 TRP6 24 1.020 -14.869 -5.145 -12.472 -99.200 -91.000 TYR 32 0.840 -11.005 -9.406 -3.130 -99.200 -91.000 PHE 39 1.000 5.054 -6.996 -1.402 -99.200 -91.000 TYR 44 0.840 6.691 -16.979 -8.081 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4xA10 LYS 21 H 0.01 0.25 0.08 -0.55 8.42 8.20 1s4xA10 LYS 21 HA 0.01 0.01 0.12 -0.75 4.32 3.71 1s4xA10 LYS 21 HB2 0.01 0.00 0.03 -0.04 1.87 1.87 1s4xA10 LYS 21 HB3 0.01 0.03 -0.13 -0.04 1.79 1.66 1s4xA10 LYS 21 HG2 0.01 -0.00 0.01 -0.04 1.46 1.43 1s4xA10 LYS 21 HG3 0.00 0.04 -0.01 -0.04 1.46 1.46 1s4xA10 LYS 21 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 1s4xA10 LYS 21 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.56 1s4xA10 LYS 21 HE2 0.01 0.03 -0.03 -0.04 2.99 2.95 1s4xA10 LYS 21 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1s4xA10 LEU 22 H 0.01 0.28 0.09 -0.55 8.37 8.20 1s4xA10 LEU 22 HA 0.01 0.12 0.36 -0.75 4.35 4.09 1s4xA10 LEU 22 HB2 0.01 0.09 0.15 -0.04 1.64 1.85 1s4xA10 LEU 22 HB3 0.01 -0.08 0.21 -0.04 1.64 1.74 1s4xA10 LEU 22 HG 0.01 -0.03 -0.19 -0.04 1.64 1.39 1s4xA10 LEU 22 HD13 0.02 0.01 -0.00 -0.04 0.93 0.91 1s4xA10 LEU 22 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 1s4xA10 LEU 23 H 0.01 0.16 -0.02 -0.55 8.37 7.98 1s4xA10 LEU 23 HA 0.05 0.10 0.75 -0.75 4.35 4.50 1s4xA10 LEU 23 HB2 0.00 0.05 0.09 -0.04 1.64 1.75 1s4xA10 LEU 23 HB3 -0.02 0.02 0.08 -0.04 1.64 1.69 1s4xA10 LEU 23 HG 0.07 -0.10 0.12 -0.04 1.64 1.69 1s4xA10 LEU 23 HD13 -0.03 0.03 0.01 -0.04 0.93 0.90 1s4xA10 LEU 23 HD23 -0.24 0.03 -0.19 -0.04 0.89 0.45 1s4xA10 ILE 24 H 0.02 0.02 -0.19 -0.55 8.25 7.55 1s4xA10 ILE 24 HA 0.05 0.09 0.29 -0.75 4.18 3.85 1s4xA10 ILE 24 HB 0.03 0.06 -0.05 -0.04 1.89 1.88 1s4xA10 ILE 24 HG12 0.00 -0.08 0.04 -0.04 1.49 1.41 1s4xA10 ILE 24 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.11 1s4xA10 ILE 24 HG23 0.03 0.02 0.05 -0.04 0.93 0.98 1s4xA10 ILE 24 HD13 0.00 0.03 0.01 -0.04 0.88 0.88 1s4xA10 THR 25 H 0.05 -0.01 -1.25 -0.55 8.28 6.51 1s4xA10 THR 25 HA 0.06 0.12 0.72 -0.75 4.39 4.54 1s4xA10 THR 25 HB 0.03 0.13 0.14 -0.04 4.32 4.58 1s4xA10 THR 25 HG23 0.02 -0.03 -0.09 -0.04 1.22 1.08 1s4xA10 ILE 26 H 0.06 0.42 0.19 -0.55 8.25 8.38 1s4xA10 ILE 26 HA 0.06 0.06 0.54 -0.75 4.18 4.09 1s4xA10 ILE 26 HB 0.08 -0.08 0.32 -0.04 1.89 2.17 1s4xA10 ILE 26 HG12 0.04 -0.00 0.07 -0.04 1.49 1.55 1s4xA10 ILE 26 HG13 0.04 0.03 0.15 -0.04 1.21 1.39 1s4xA10 ILE 26 HG23 0.06 0.00 -0.10 -0.04 0.93 0.86 1s4xA10 ILE 26 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.85 1s4xA10 HIS 27 H 0.17 0.43 0.15 -0.55 8.41 8.61 1s4xA10 HIS 27 HA 0.03 0.02 0.32 -0.75 4.63 4.24 1s4xA10 HIS 27 HB2 0.02 -0.00 0.11 -0.04 3.26 3.35 1s4xA10 HIS 27 HB3 0.03 0.04 -0.09 -0.04 3.20 3.13 1s4xA10 HIS 27 HD2 0.01 -0.03 0.03 -0.04 6.97 6.94 1s4xA10 HIS 27 HE1 0.01 0.01 0.01 -0.04 7.75 7.74 1s4xA10 ASP 28 H 0.11 0.00 -1.51 -0.55 8.40 6.45 1s4xA10 ASP 28 HA 0.06 0.13 0.85 -0.75 4.63 4.91 1s4xA10 ASP 28 HB2 0.12 0.15 0.05 -0.04 2.71 2.98 1s4xA10 ASP 28 HB3 0.14 -0.08 0.04 -0.04 2.70 2.76 1s4xA10 ARG 29 H 0.10 0.51 0.27 -0.55 8.46 8.78 1s4xA10 ARG 29 HA 0.23 -0.03 0.41 -0.75 4.34 4.21 1s4xA10 ARG 29 HB2 0.07 0.13 0.12 -0.04 1.90 2.18 1s4xA10 ARG 29 HB3 0.07 0.02 0.18 -0.04 1.80 2.02 1s4xA10 ARG 29 HG2 0.05 0.00 -0.04 -0.04 1.67 1.64 1s4xA10 ARG 29 HG3 0.11 -0.08 -0.05 -0.04 1.67 1.60 1s4xA10 ARG 29 HD2 0.05 -0.03 0.03 -0.04 3.22 3.23 1s4xA10 ARG 29 HD3 0.02 0.01 -0.02 -0.04 3.22 3.18 1s4xA10 LYS 30 H 0.04 0.43 -0.45 -0.55 8.42 7.89 1s4xA10 LYS 30 HA 0.02 0.02 0.30 -0.75 4.32 3.90 1s4xA10 LYS 30 HB2 -0.05 -0.00 -0.05 -0.04 1.87 1.72 1s4xA10 LYS 30 HB3 -0.04 0.01 0.03 -0.04 1.79 1.75 1s4xA10 LYS 30 HG2 -0.04 0.11 -0.34 -0.04 1.46 1.14 1s4xA10 LYS 30 HG3 -0.01 -0.15 -0.08 -0.04 1.46 1.18 1s4xA10 LYS 30 HD2 -0.16 0.21 0.07 -0.04 1.69 1.76 1s4xA10 LYS 30 HD3 -0.09 -0.06 -0.03 -0.04 1.68 1.47 1s4xA10 LYS 30 HE2 -0.17 -0.02 -0.02 -0.04 2.99 2.73 1s4xA10 LYS 30 HE3 -0.25 -0.01 0.02 -0.04 2.99 2.70 1s4xA10 GLU 31 H 0.04 0.46 -0.26 -0.55 8.60 8.30 1s4xA10 GLU 31 HA -0.09 0.03 0.50 -0.75 4.29 3.98 1s4xA10 GLU 31 HB2 -0.02 0.02 0.13 -0.04 2.09 2.18 1s4xA10 GLU 31 HB3 0.22 -0.01 0.09 -0.04 1.99 2.24 1s4xA10 GLU 31 HG2 0.03 0.19 0.18 -0.04 2.34 2.70 1s4xA10 GLU 31 HG3 0.04 0.00 0.09 -0.04 2.34 2.43 1s4xA10 PHE 32 H 0.19 0.28 -0.02 -0.55 8.34 8.24 1s4xA10 PHE 32 HA 0.15 0.00 0.38 -0.75 4.62 4.40 1s4xA10 PHE 32 HB2 0.05 0.03 0.19 -0.04 3.15 3.39 1s4xA10 PHE 32 HB3 0.05 -0.00 0.01 -0.04 3.06 3.07 1s4xA10 PHE 32 HD2 0.05 0.02 0.01 -0.04 7.28 7.31 1s4xA10 PHE 32 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 1s4xA10 PHE 32 HZ -0.01 0.00 -0.01 -0.04 7.32 7.27 1s4xA10 ALA 33 H 0.15 0.62 -0.53 -0.55 8.40 8.10 1s4xA10 ALA 33 HA 0.10 0.04 0.56 -0.75 4.34 4.29 1s4xA10 ALA 33 HB3 0.05 -0.00 -0.01 -0.04 1.41 1.41 1s4xA10 LYS 34 H -0.01 0.48 -0.02 -0.55 8.42 8.32 1s4xA10 LYS 34 HA -0.06 0.09 0.77 -0.75 4.32 4.36 1s4xA10 LYS 34 HB2 -0.18 -0.05 0.09 -0.04 1.87 1.69 1s4xA10 LYS 34 HB3 -0.14 0.15 0.16 -0.04 1.79 1.92 1s4xA10 LYS 34 HG2 -0.55 0.04 0.31 -0.04 1.46 1.22 1s4xA10 LYS 34 HG3 -0.72 -0.04 -0.19 -0.04 1.46 0.46 1s4xA10 LYS 34 HD2 -0.25 -0.01 -0.04 -0.04 1.69 1.34 1s4xA10 LYS 34 HD3 -0.65 -0.02 0.02 -0.04 1.68 0.98 1s4xA10 LYS 34 HE2 -0.32 -0.01 -0.03 -0.04 2.99 2.59 1s4xA10 LYS 34 HE3 -0.19 -0.00 -0.01 -0.04 2.99 2.75 1s4xA10 PHE 35 H -0.06 0.86 0.22 -0.55 8.34 8.81 1s4xA10 PHE 35 HA -0.01 0.02 0.39 -0.75 4.62 4.27 1s4xA10 PHE 35 HB2 -0.08 0.11 0.05 -0.04 3.15 3.20 1s4xA10 PHE 35 HB3 -0.04 -0.05 0.06 -0.04 3.06 2.99 1s4xA10 PHE 35 HD2 -0.10 -0.01 -0.03 -0.04 7.28 7.10 1s4xA10 PHE 35 HE2 -0.05 -0.00 -0.00 -0.04 7.38 7.28 1s4xA10 PHE 35 HZ -0.03 0.01 -0.00 -0.04 7.32 7.26 1s4xA10 GLU 36 H 0.11 0.17 -1.14 -0.55 8.60 7.19 1s4xA10 GLU 36 HA 0.10 -0.01 0.38 -0.75 4.29 4.01 1s4xA10 GLU 36 HB2 0.08 -0.09 0.03 -0.04 2.09 2.07 1s4xA10 GLU 36 HB3 0.11 0.27 0.07 -0.04 1.99 2.40 1s4xA10 GLU 36 HG2 0.06 -0.01 0.02 -0.04 2.34 2.37 1s4xA10 GLU 36 HG3 0.07 -0.08 -0.23 -0.04 2.34 2.06 1s4xA10 GLU 37 H 0.05 0.44 -0.15 -0.55 8.60 8.39 1s4xA10 GLU 37 HA 0.07 0.00 0.34 -0.75 4.29 3.95 1s4xA10 GLU 37 HB2 0.02 0.04 0.17 -0.04 2.09 2.28 1s4xA10 GLU 37 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 1s4xA10 GLU 37 HG2 0.04 -0.00 -0.01 -0.04 2.34 2.33 1s4xA10 GLU 37 HG3 0.05 -0.03 0.08 -0.04 2.34 2.40 1s4xA10 GLU 38 H 0.08 0.25 -0.68 -0.55 8.60 7.70 1s4xA10 GLU 38 HA 0.05 0.05 0.43 -0.75 4.29 4.08 1s4xA10 GLU 38 HB2 0.12 0.23 0.20 -0.04 2.09 2.61 1s4xA10 GLU 38 HB3 0.08 -0.04 0.06 -0.04 1.99 2.04 1s4xA10 GLU 38 HG2 0.07 -0.01 0.03 -0.04 2.34 2.38 1s4xA10 GLU 38 HG3 0.09 -0.01 0.02 -0.04 2.34 2.39 1s4xA10 ARG 39 H 0.06 0.31 0.02 -0.55 8.46 8.30 1s4xA10 ARG 39 HA 0.03 0.18 0.79 -0.75 4.34 4.58 1s4xA10 ARG 39 HB2 0.00 -0.13 0.25 -0.04 1.90 1.99 1s4xA10 ARG 39 HB3 0.04 0.09 0.13 -0.04 1.80 2.02 1s4xA10 ARG 39 HG2 0.04 0.03 0.03 -0.04 1.67 1.73 1s4xA10 ARG 39 HG3 0.04 0.10 0.08 -0.04 1.67 1.85 1s4xA10 ARG 39 HD2 0.03 0.04 0.00 -0.04 3.22 3.24 1s4xA10 ARG 39 HD3 0.01 -0.08 0.00 -0.04 3.22 3.12 1s4xA10 ALA 40 H 0.05 0.47 -0.23 -0.55 8.40 8.14 1s4xA10 ALA 40 HA 0.01 -0.03 0.28 -0.75 4.34 3.85 1s4xA10 ALA 40 HB3 0.18 0.01 -0.04 -0.04 1.41 1.52 1s4xA10 ARG 41 H -0.26 3.26 1.01 -0.55 8.46 11.91 1s4xA10 ARG 41 HA -2.87 0.15 0.63 -0.75 4.34 1.49 1s4xA10 ARG 41 HB2 -0.36 0.24 0.12 -0.04 1.90 1.86 1s4xA10 ARG 41 HB3 -0.72 -0.25 0.01 -0.04 1.80 0.80 1s4xA10 ARG 41 HG2 -0.17 -0.05 -0.09 -0.04 1.67 1.32 1s4xA10 ARG 41 HG3 -0.22 0.01 -0.40 -0.04 1.67 1.03 1s4xA10 ARG 41 HD2 -0.02 0.05 -0.01 -0.04 3.22 3.19 1s4xA10 ARG 41 HD3 0.06 -0.09 -0.08 -0.04 3.22 3.07 1s4xA10 ALA 42 H -0.30 0.46 0.13 -0.55 8.40 8.14 1s4xA10 ALA 42 HA -0.23 0.04 0.37 -0.75 4.34 3.76 1s4xA10 ALA 42 HB3 -0.09 0.04 0.09 -0.04 1.41 1.41 1s4xA10 LYS 43 H -0.60 -0.07 -1.40 -0.55 8.42 5.80 1s4xA10 LYS 43 HA -0.06 0.21 0.77 -0.75 4.32 4.49 1s4xA10 LYS 43 HB2 0.18 0.02 -0.04 -0.04 1.87 1.99 1s4xA10 LYS 43 HB3 0.02 0.01 -0.05 -0.04 1.79 1.73 1s4xA10 LYS 43 HG2 -0.61 -0.16 -0.20 -0.04 1.46 0.44 1s4xA10 LYS 43 HG3 0.38 0.03 -0.04 -0.04 1.46 1.80 1s4xA10 LYS 43 HD2 0.12 0.10 0.02 -0.04 1.69 1.90 1s4xA10 LYS 43 HD3 0.08 -0.00 -0.07 -0.04 1.68 1.65 1s4xA10 LYS 43 HE2 -0.18 -0.27 -0.38 -0.04 2.99 2.12 1s4xA10 LYS 43 HE3 -0.00 0.05 -0.12 -0.04 2.99 2.88 1s4xA10 TRP 44 H -0.95 0.13 -0.01 -0.55 7.97 6.59 1s4xA10 TRP 44 HA -0.01 0.21 0.71 -0.75 4.62 4.78 1s4xA10 TRP 44 HB2 -0.00 -0.02 0.22 -0.04 3.23 3.38 1s4xA10 TRP 44 HB3 0.00 0.09 -0.02 -0.04 3.23 3.25 1s4xA10 TRP 44 HD1 0.01 0.02 -0.22 -0.04 7.22 7.00 1s4xA10 TRP 44 HE1 0.02 0.09 0.07 -0.04 10.20 10.34 1s4xA10 TRP 44 HE3 -0.00 0.02 -0.07 -0.04 7.59 7.50 1s4xA10 TRP 44 HZ2 0.02 0.04 -0.23 -0.04 7.44 7.23 1s4xA10 TRP 44 HZ3 0.01 -0.06 -0.00 -0.04 7.13 7.04 1s4xA10 TRP 44 HH2 0.02 -0.01 -0.09 -0.04 7.19 7.07 1s4xA10 ASP 45 H -0.36 0.25 0.09 -0.55 8.40 7.83 1s4xA10 ASP 45 HA -0.06 0.10 0.54 -0.75 4.63 4.45 1s4xA10 ASP 45 HB2 -0.79 -0.01 -0.13 -0.04 2.71 1.74 1s4xA10 ASP 45 HB3 -0.29 -0.20 0.05 -0.04 2.70 2.22 1s4xA10 THR 46 H -0.52 0.14 -0.23 -0.55 8.28 7.12 1s4xA10 THR 46 HA -0.22 -0.03 0.14 -0.75 4.39 3.52 1s4xA10 THR 46 HB -0.18 0.04 -0.38 -0.04 4.32 3.76 1s4xA10 THR 46 HG23 -0.21 -0.01 -0.04 -0.04 1.22 0.92 1s4xA10 ALA 47 H -0.31 0.19 -1.38 -0.55 8.40 6.35 1s4xA10 ALA 47 HA -1.85 0.17 0.77 -0.75 4.34 2.69 1s4xA10 ALA 47 HB3 -0.40 0.02 -0.03 -0.04 1.41 0.95 1s4xA10 ASN 48 H -0.16 -0.05 -0.05 -0.55 8.53 7.72 1s4xA10 ASN 48 HA 0.05 0.06 0.32 -0.75 4.76 4.43 1s4xA10 ASN 48 HB2 0.20 0.01 0.19 -0.04 2.88 3.23 1s4xA10 ASN 48 HB3 0.06 -0.00 0.06 -0.04 2.79 2.87 1s4xA10 ASN 48 HD21 -0.19 -0.24 -0.61 -0.04 7.03 5.94 1s4xA10 ASN 48 HD22 0.05 0.03 -0.29 -0.04 7.74 7.49 1s4xA10 ASN 49 H 0.12 0.01 0.18 -0.55 8.53 8.30 1s4xA10 ASN 49 HA 0.09 0.18 0.61 -0.75 4.76 4.89 1s4xA10 ASN 49 HB2 0.11 0.00 0.19 -0.04 2.88 3.14 1s4xA10 ASN 49 HB3 0.09 -0.17 0.07 -0.04 2.79 2.74 1s4xA10 ASN 49 HD21 0.05 0.04 0.04 -0.04 7.03 7.12 1s4xA10 ASN 49 HD22 0.06 -0.03 0.04 -0.04 7.74 7.77 1s4xA10 PRO 50 HA 0.21 0.15 0.35 -0.51 4.44 4.64 1s4xA10 PRO 50 HB2 0.01 0.02 0.01 -0.04 2.28 2.28 1s4xA10 PRO 50 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 1s4xA10 PRO 50 HG2 0.04 0.04 0.09 -0.04 2.03 2.16 1s4xA10 PRO 50 HG3 0.05 0.08 0.11 -0.04 2.03 2.24 1s4xA10 PRO 50 HD2 0.07 0.07 0.26 -0.04 3.68 4.03 1s4xA10 PRO 50 HD3 0.08 0.23 0.26 -0.04 3.65 4.18 1s4xA10 LEU 51 H 0.09 -0.02 -1.27 -0.55 8.37 6.63 1s4xA10 LEU 51 HA 0.01 0.05 0.32 -0.75 4.35 3.98 1s4xA10 LEU 51 HB2 0.08 -0.05 0.05 -0.04 1.64 1.68 1s4xA10 LEU 51 HB3 0.10 0.02 0.06 -0.04 1.64 1.79 1s4xA10 LEU 51 HG 0.08 0.04 -0.01 -0.04 1.64 1.72 1s4xA10 LEU 51 HD13 0.03 0.00 -0.10 -0.04 0.93 0.83 1s4xA10 LEU 51 HD23 0.04 -0.00 0.02 -0.04 0.89 0.90 1s4xA10 TYR 52 H 0.20 0.60 -0.19 -0.55 8.29 8.35 1s4xA10 TYR 52 HA -0.04 -0.01 0.38 -0.75 4.56 4.14 1s4xA10 TYR 52 HB2 -0.09 0.02 -0.03 -0.04 3.06 2.92 1s4xA10 TYR 52 HB3 -0.05 0.17 -0.09 -0.04 2.98 2.97 1s4xA10 TYR 52 HD2 -0.04 0.06 -0.04 -0.04 7.15 7.09 1s4xA10 TYR 52 HE2 -0.02 -0.05 -0.04 -0.04 6.85 6.70 1s4xA10 LYS 53 H -0.51 0.39 -0.40 -0.55 8.42 7.34 1s4xA10 LYS 53 HA -0.74 0.07 0.63 -0.75 4.32 3.52 1s4xA10 LYS 53 HB2 -0.88 -0.03 0.12 -0.04 1.87 1.05 1s4xA10 LYS 53 HB3 -0.29 0.09 0.14 -0.04 1.79 1.69 1s4xA10 LYS 53 HG2 -0.16 -0.02 0.01 -0.04 1.46 1.25 1s4xA10 LYS 53 HG3 -0.27 -0.04 0.16 -0.04 1.46 1.28 1s4xA10 LYS 53 HD2 -0.18 0.01 0.03 -0.04 1.69 1.52 1s4xA10 LYS 53 HD3 -0.07 -0.00 0.03 -0.04 1.68 1.60 1s4xA10 LYS 53 HE2 -0.09 -0.01 0.04 -0.04 2.99 2.89 1s4xA10 LYS 53 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1s4xA10 GLU 54 H -0.16 0.35 -0.25 -0.55 8.60 7.98 1s4xA10 GLU 54 HA -0.08 0.04 0.66 -0.75 4.29 4.16 1s4xA10 GLU 54 HB2 -0.03 0.08 0.16 -0.04 2.09 2.26 1s4xA10 GLU 54 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 1s4xA10 GLU 54 HG2 -0.05 -0.00 -0.11 -0.04 2.34 2.14 1s4xA10 GLU 54 HG3 -0.04 0.04 -0.41 -0.04 2.34 1.89 1s4xA10 ALA 55 H -0.08 0.80 -0.01 -0.55 8.40 8.57 1s4xA10 ALA 55 HA 0.01 0.02 0.33 -0.75 4.34 3.94 1s4xA10 ALA 55 HB3 0.01 0.08 -0.07 -0.04 1.41 1.38 1s4xA10 THR 56 H -0.09 0.26 -0.66 -0.55 8.28 7.23 1s4xA10 THR 56 HA -0.03 0.09 0.54 -0.75 4.39 4.23 1s4xA10 THR 56 HB -0.07 -0.03 -0.01 -0.04 4.32 4.17 1s4xA10 THR 56 HG23 -0.08 -0.00 0.03 -0.04 1.22 1.13 1s4xA10 SER 57 H -0.05 0.25 -0.25 -0.55 8.46 7.86 1s4xA10 SER 57 HA 0.02 -0.03 0.46 -0.75 4.49 4.20 1s4xA10 SER 57 HB2 -0.02 -0.07 0.12 -0.04 3.95 3.95 1s4xA10 SER 57 HB3 -0.04 0.06 0.23 -0.04 3.93 4.14 1s4xA10 THR 58 H 0.01 0.38 -0.72 -0.55 8.28 7.40 1s4xA10 THR 58 HA -0.03 -0.01 0.29 -0.75 4.39 3.89 1s4xA10 THR 58 HB 0.09 0.08 0.01 -0.04 4.32 4.45 1s4xA10 THR 58 HG23 0.04 -0.02 0.03 -0.04 1.22 1.23 1s4xA10 PHE 59 H 0.15 0.44 -0.86 -0.55 8.34 7.52 1s4xA10 PHE 59 HA -0.01 0.08 0.52 -0.75 4.62 4.46 1s4xA10 PHE 59 HB2 -0.05 0.07 0.14 -0.04 3.15 3.28 1s4xA10 PHE 59 HB3 -0.03 -0.03 0.14 -0.04 3.06 3.10 1s4xA10 PHE 59 HD2 -0.04 -0.00 -0.09 -0.04 7.28 7.11 1s4xA10 PHE 59 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 1s4xA10 PHE 59 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.25 1s4xA10 THR 60 H 0.17 0.24 0.09 -0.55 8.28 8.23 1s4xA10 THR 60 HA 0.09 0.05 0.58 -0.75 4.39 4.35 1s4xA10 THR 60 HB 0.09 0.03 0.22 -0.04 4.32 4.63 1s4xA10 THR 60 HG23 0.07 0.00 -0.10 -0.04 1.22 1.15 1s4xA10 ASN 61 H -0.03 0.74 -0.26 -0.55 8.53 8.44 1s4xA10 ASN 61 HA -0.40 0.01 0.32 -0.75 4.76 3.94 1s4xA10 ASN 61 HB2 -0.15 -0.00 -0.05 -0.04 2.88 2.63 1s4xA10 ASN 61 HB3 -0.15 0.20 -0.02 -0.04 2.79 2.78 1s4xA10 ASN 61 HD21 -0.13 0.02 -0.02 -0.04 7.03 6.86 1s4xA10 ASN 61 HD22 -0.20 -0.03 -0.01 -0.04 7.74 7.47 1s4xA10 ILE 62 H -0.07 0.16 -1.09 -0.55 8.25 6.71 1s4xA10 ILE 62 HA 0.08 0.17 0.79 -0.75 4.18 4.46 1s4xA10 ILE 62 HB -0.16 0.03 0.01 -0.04 1.89 1.73 1s4xA10 ILE 62 HG12 -0.09 -0.03 -0.17 -0.04 1.49 1.16 1s4xA10 ILE 62 HG13 -0.16 0.17 -0.00 -0.04 1.21 1.17 1s4xA10 ILE 62 HG23 -0.04 -0.02 0.06 -0.04 0.93 0.89 1s4xA10 ILE 62 HD13 -0.17 -0.02 0.05 -0.04 0.88 0.70 1s4xA10 THR 63 H 0.05 0.19 0.02 -0.55 8.28 8.00 1s4xA10 THR 63 HA 0.03 0.14 0.83 -0.75 4.39 4.64 1s4xA10 THR 63 HB 0.03 0.03 0.22 -0.04 4.32 4.56 1s4xA10 THR 63 HG23 0.06 -0.01 -0.03 -0.04 1.22 1.20 1s4xA10 TYR 64 H 0.34 0.66 0.09 -0.55 8.29 8.83 1s4xA10 TYR 64 HA -0.00 0.00 0.33 -0.75 4.56 4.14 1s4xA10 TYR 64 HB2 -0.00 -0.04 0.06 -0.04 3.06 3.04 1s4xA10 TYR 64 HB3 -0.00 0.07 0.01 -0.04 2.98 3.01 1s4xA10 TYR 64 HD2 -0.01 -0.16 -0.34 -0.04 7.15 6.59 1s4xA10 TYR 64 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 1s4xA10 ARG 65 H -0.03 -0.00 -1.38 -0.55 8.46 6.50 1s4xA10 ARG 65 HA -0.56 0.08 0.33 -0.75 4.34 3.44 1s4xA10 ARG 65 HB2 -0.18 0.06 -0.04 -0.04 1.90 1.69 1s4xA10 ARG 65 HB3 -0.09 -0.07 -0.06 -0.04 1.80 1.53 1s4xA10 ARG 65 HG2 -0.13 0.01 -0.06 -0.04 1.67 1.44 1s4xA10 ARG 65 HG3 -0.20 0.01 0.01 -0.04 1.67 1.45 1s4xA10 ARG 65 HD2 -0.05 0.05 -0.01 -0.04 3.22 3.17 1s4xA10 ARG 65 HD3 -0.06 -0.09 -0.05 -0.04 3.22 2.98 1s4xA10 GLY 66 H -0.06 0.65 -0.23 -0.55 8.43 8.24 1s4xA10 GLY 66 HA2 -0.02 -0.03 0.28 -0.51 4.01 3.73 1s4xA10 GLY 66 HA3 -0.05 0.06 0.35 -0.51 4.01 3.86 1s4xA10 THR 67 H -0.04 0.04 -0.19 -0.55 8.28 7.54 1s4xA10 THR 67 HA -0.03 0.00 0.13 -0.75 4.39 3.74 1s4xA10 THR 67 HB -0.02 0.22 0.01 -0.04 4.32 4.48 1s4xA10 THR 67 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.18