============================================================================= 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 5.062 13.183 -8.156 -99.200 -91.000 PHE 12 1.000 -5.344 5.345 -7.546 -99.200 -91.000 PHE 15 1.000 1.302 -1.269 -8.096 -99.200 -91.000 TRP 24 1.040 -15.009 -0.033 -10.627 -99.200 -91.000 TRP6 24 1.020 -15.002 -2.317 -9.941 -99.200 -91.000 TYR 32 0.840 -8.980 -3.764 -0.806 -99.200 -91.000 PHE 39 1.000 5.623 -7.470 -1.382 -99.200 -91.000 TYR 44 0.840 3.193 -19.838 -3.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1s4xA20 LYS 21 H -0.04 0.25 0.08 -0.55 8.42 8.15 1s4xA20 LYS 21 HA -0.06 0.01 0.12 -0.75 4.32 3.63 1s4xA20 LYS 21 HB2 -0.03 0.01 0.03 -0.04 1.87 1.84 1s4xA20 LYS 21 HB3 -0.03 0.03 -0.13 -0.04 1.79 1.62 1s4xA20 LYS 21 HG2 -0.03 -0.00 0.01 -0.04 1.46 1.39 1s4xA20 LYS 21 HG3 -0.03 0.04 -0.01 -0.04 1.46 1.43 1s4xA20 LYS 21 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.60 1s4xA20 LYS 21 HD3 -0.03 -0.05 -0.07 -0.04 1.68 1.50 1s4xA20 LYS 21 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.93 1s4xA20 LYS 21 HE3 -0.02 0.00 -0.03 -0.04 2.99 2.90 1s4xA20 LEU 22 H -0.04 0.28 0.08 -0.55 8.37 8.15 1s4xA20 LEU 22 HA -0.02 0.12 0.35 -0.75 4.35 4.04 1s4xA20 LEU 22 HB2 -0.02 0.09 0.15 -0.04 1.64 1.81 1s4xA20 LEU 22 HB3 -0.03 -0.08 0.20 -0.04 1.64 1.69 1s4xA20 LEU 22 HG -0.02 -0.04 -0.19 -0.04 1.64 1.35 1s4xA20 LEU 22 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.86 1s4xA20 LEU 22 HD23 -0.01 0.02 0.01 -0.04 0.89 0.87 1s4xA20 LEU 23 H -0.07 0.16 -0.03 -0.55 8.37 7.88 1s4xA20 LEU 23 HA -0.01 0.11 0.75 -0.75 4.35 4.45 1s4xA20 LEU 23 HB2 -0.05 0.02 0.13 -0.04 1.64 1.70 1s4xA20 LEU 23 HB3 -0.12 0.07 0.02 -0.04 1.64 1.58 1s4xA20 LEU 23 HG 0.04 -0.06 0.10 -0.04 1.64 1.68 1s4xA20 LEU 23 HD13 0.01 0.02 -0.01 -0.04 0.93 0.91 1s4xA20 LEU 23 HD23 0.01 0.03 0.00 -0.04 0.89 0.88 1s4xA20 ILE 24 H -0.20 0.03 -0.14 -0.55 8.25 7.38 1s4xA20 ILE 24 HA -1.41 0.09 0.28 -0.75 4.18 2.38 1s4xA20 ILE 24 HB -0.13 0.07 -0.06 -0.04 1.89 1.73 1s4xA20 ILE 24 HG12 -0.19 -0.03 0.06 -0.04 1.49 1.28 1s4xA20 ILE 24 HG13 -0.12 -0.14 -0.09 -0.04 1.21 0.83 1s4xA20 ILE 24 HG23 -0.15 0.02 0.04 -0.04 0.93 0.80 1s4xA20 ILE 24 HD13 -0.08 0.03 0.02 -0.04 0.88 0.81 1s4xA20 THR 25 H -0.07 0.10 -1.07 -0.55 8.28 6.69 1s4xA20 THR 25 HA 0.06 0.11 0.74 -0.75 4.39 4.55 1s4xA20 THR 25 HB -0.02 0.08 0.06 -0.04 4.32 4.39 1s4xA20 THR 25 HG23 -0.04 -0.02 -0.06 -0.04 1.22 1.06 1s4xA20 ILE 26 H 0.04 0.29 0.10 -0.55 8.25 8.13 1s4xA20 ILE 26 HA 0.05 0.09 0.77 -0.75 4.18 4.33 1s4xA20 ILE 26 HB 0.03 0.13 0.34 -0.04 1.89 2.35 1s4xA20 ILE 26 HG12 0.02 -0.01 0.04 -0.04 1.49 1.50 1s4xA20 ILE 26 HG13 0.02 -0.02 0.06 -0.04 1.21 1.23 1s4xA20 ILE 26 HG23 0.05 -0.01 -0.11 -0.04 0.93 0.82 1s4xA20 ILE 26 HD13 0.00 -0.01 -0.03 -0.04 0.88 0.80 1s4xA20 HIS 27 H 0.19 0.55 0.30 -0.55 8.41 8.90 1s4xA20 HIS 27 HA 0.02 0.01 0.32 -0.75 4.63 4.22 1s4xA20 HIS 27 HB2 0.01 -0.02 0.07 -0.04 3.26 3.28 1s4xA20 HIS 27 HB3 0.01 -0.12 0.04 -0.04 3.20 3.07 1s4xA20 HIS 27 HD2 -0.00 -0.28 -0.62 -0.04 6.97 6.03 1s4xA20 HIS 27 HE1 0.00 -0.02 -0.04 -0.04 7.75 7.65 1s4xA20 ASP 28 H 0.21 -0.03 -1.47 -0.55 8.40 6.57 1s4xA20 ASP 28 HA -0.19 0.14 0.85 -0.75 4.63 4.68 1s4xA20 ASP 28 HB2 0.06 0.13 -0.03 -0.04 2.71 2.83 1s4xA20 ASP 28 HB3 -0.04 -0.05 -0.03 -0.04 2.70 2.53 1s4xA20 ARG 29 H 0.06 0.30 0.08 -0.55 8.46 8.35 1s4xA20 ARG 29 HA 0.09 -0.02 0.37 -0.75 4.34 4.02 1s4xA20 ARG 29 HB2 0.00 0.21 0.29 -0.04 1.90 2.36 1s4xA20 ARG 29 HB3 0.05 0.02 0.11 -0.04 1.80 1.95 1s4xA20 ARG 29 HG2 0.13 -0.05 0.03 -0.04 1.67 1.74 1s4xA20 ARG 29 HG3 -0.07 -0.02 0.09 -0.04 1.67 1.63 1s4xA20 ARG 29 HD2 -0.07 0.02 0.01 -0.04 3.22 3.14 1s4xA20 ARG 29 HD3 0.02 -0.01 0.00 -0.04 3.22 3.19 1s4xA20 LYS 30 H 0.05 0.18 -1.19 -0.55 8.42 6.91 1s4xA20 LYS 30 HA 0.08 0.03 0.32 -0.75 4.32 3.99 1s4xA20 LYS 30 HB2 0.04 0.07 -0.01 -0.04 1.87 1.93 1s4xA20 LYS 30 HB3 0.04 -0.01 0.08 -0.04 1.79 1.85 1s4xA20 LYS 30 HG2 0.05 -0.04 -0.19 -0.04 1.46 1.24 1s4xA20 LYS 30 HG3 0.04 -0.01 -0.00 -0.04 1.46 1.45 1s4xA20 LYS 30 HD2 0.03 0.03 -0.00 -0.04 1.69 1.70 1s4xA20 LYS 30 HD3 0.03 -0.01 -0.03 -0.04 1.68 1.62 1s4xA20 LYS 30 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1s4xA20 LYS 30 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.97 1s4xA20 GLU 31 H 0.09 0.41 0.02 -0.55 8.60 8.57 1s4xA20 GLU 31 HA 0.23 0.01 0.46 -0.75 4.29 4.24 1s4xA20 GLU 31 HB2 0.08 0.07 0.10 -0.04 2.09 2.30 1s4xA20 GLU 31 HB3 0.22 -0.03 0.07 -0.04 1.99 2.22 1s4xA20 GLU 31 HG2 0.10 0.03 0.07 -0.04 2.34 2.49 1s4xA20 GLU 31 HG3 0.16 -0.02 0.08 -0.04 2.34 2.52 1s4xA20 PHE 32 H 0.23 0.23 -0.39 -0.55 8.34 7.86 1s4xA20 PHE 32 HA 0.05 -0.02 0.33 -0.75 4.62 4.23 1s4xA20 PHE 32 HB2 0.01 -0.05 0.10 -0.04 3.15 3.17 1s4xA20 PHE 32 HB3 0.03 0.17 0.11 -0.04 3.06 3.32 1s4xA20 PHE 32 HD2 -0.00 0.02 -0.08 -0.04 7.28 7.17 1s4xA20 PHE 32 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.28 1s4xA20 PHE 32 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.19 1s4xA20 ALA 33 H 0.20 0.58 -0.34 -0.55 8.40 8.29 1s4xA20 ALA 33 HA 0.11 0.03 0.56 -0.75 4.34 4.28 1s4xA20 ALA 33 HB3 0.10 0.01 0.10 -0.04 1.41 1.58 1s4xA20 LYS 34 H 0.12 0.34 -0.17 -0.55 8.42 8.15 1s4xA20 LYS 34 HA -0.01 0.11 0.70 -0.75 4.32 4.37 1s4xA20 LYS 34 HB2 0.04 0.05 0.09 -0.04 1.87 2.01 1s4xA20 LYS 34 HB3 0.06 -0.07 0.26 -0.04 1.79 1.99 1s4xA20 LYS 34 HG2 -0.21 -0.02 -0.12 -0.04 1.46 1.06 1s4xA20 LYS 34 HG3 -0.06 0.01 0.04 -0.04 1.46 1.41 1s4xA20 LYS 34 HD2 -0.03 -0.00 -0.01 -0.04 1.69 1.61 1s4xA20 LYS 34 HD3 -0.15 -0.02 -0.00 -0.04 1.68 1.47 1s4xA20 LYS 34 HE2 -0.16 -0.00 -0.02 -0.04 2.99 2.77 1s4xA20 LYS 34 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1s4xA20 PHE 35 H 0.33 0.62 0.23 -0.55 8.34 8.96 1s4xA20 PHE 35 HA -0.05 0.03 0.35 -0.75 4.62 4.20 1s4xA20 PHE 35 HB2 -0.13 0.12 0.04 -0.04 3.15 3.15 1s4xA20 PHE 35 HB3 -0.11 -0.07 0.07 -0.04 3.06 2.91 1s4xA20 PHE 35 HD2 -0.03 0.06 0.10 -0.04 7.28 7.36 1s4xA20 PHE 35 HE2 0.00 0.01 0.02 -0.04 7.38 7.37 1s4xA20 PHE 35 HZ 0.01 0.01 0.01 -0.04 7.32 7.32 1s4xA20 GLU 36 H 0.00 0.13 -1.47 -0.55 8.60 6.71 1s4xA20 GLU 36 HA -0.12 -0.09 0.27 -0.75 4.29 3.60 1s4xA20 GLU 36 HB2 -0.02 -0.11 0.07 -0.04 2.09 1.99 1s4xA20 GLU 36 HB3 -0.03 0.20 0.06 -0.04 1.99 2.18 1s4xA20 GLU 36 HG2 0.00 0.09 0.08 -0.04 2.34 2.47 1s4xA20 GLU 36 HG3 0.02 -0.08 -0.22 -0.04 2.34 2.02 1s4xA20 GLU 37 H -0.02 0.54 -0.19 -0.55 8.60 8.38 1s4xA20 GLU 37 HA 0.02 0.01 0.34 -0.75 4.29 3.91 1s4xA20 GLU 37 HB2 -0.03 0.05 0.14 -0.04 2.09 2.22 1s4xA20 GLU 37 HB3 -0.05 -0.01 -0.01 -0.04 1.99 1.88 1s4xA20 GLU 37 HG2 -0.01 0.00 -0.02 -0.04 2.34 2.27 1s4xA20 GLU 37 HG3 0.00 -0.02 0.09 -0.04 2.34 2.37 1s4xA20 GLU 38 H -0.01 0.43 -0.46 -0.55 8.60 8.00 1s4xA20 GLU 38 HA 0.00 0.09 0.62 -0.75 4.29 4.25 1s4xA20 GLU 38 HB2 0.06 0.14 0.24 -0.04 2.09 2.49 1s4xA20 GLU 38 HB3 0.03 -0.04 0.03 -0.04 1.99 1.97 1s4xA20 GLU 38 HG2 0.00 0.00 0.04 -0.04 2.34 2.34 1s4xA20 GLU 38 HG3 -0.01 0.01 0.02 -0.04 2.34 2.32 1s4xA20 ARG 39 H -0.00 0.40 0.12 -0.55 8.46 8.42 1s4xA20 ARG 39 HA -0.01 0.18 0.81 -0.75 4.34 4.57 1s4xA20 ARG 39 HB2 -0.02 -0.12 0.25 -0.04 1.90 1.98 1s4xA20 ARG 39 HB3 0.04 0.07 0.13 -0.04 1.80 2.00 1s4xA20 ARG 39 HG2 0.01 0.02 0.03 -0.04 1.67 1.69 1s4xA20 ARG 39 HG3 -0.07 0.12 -0.02 -0.04 1.67 1.65 1s4xA20 ARG 39 HD2 -0.12 0.02 -0.03 -0.04 3.22 3.04 1s4xA20 ARG 39 HD3 -0.22 -0.06 -0.05 -0.04 3.22 2.85 1s4xA20 ALA 40 H -0.02 0.68 -0.18 -0.55 8.40 8.33 1s4xA20 ALA 40 HA -0.09 -0.08 0.35 -0.75 4.34 3.77 1s4xA20 ALA 40 HB3 0.13 -0.02 0.01 -0.04 1.41 1.49 1s4xA20 ARG 41 H -0.31 1.84 -0.28 -0.55 8.46 9.16 1s4xA20 ARG 41 HA -2.78 0.16 0.54 -0.75 4.34 1.51 1s4xA20 ARG 41 HB2 -0.39 0.21 0.05 -0.04 1.90 1.73 1s4xA20 ARG 41 HB3 -0.74 -0.22 -0.09 -0.04 1.80 0.71 1s4xA20 ARG 41 HG2 -0.18 -0.03 -0.13 -0.04 1.67 1.29 1s4xA20 ARG 41 HG3 -0.21 0.01 -0.39 -0.04 1.67 1.04 1s4xA20 ARG 41 HD2 -0.04 0.04 0.00 -0.04 3.22 3.18 1s4xA20 ARG 41 HD3 0.03 -0.09 -0.07 -0.04 3.22 3.05 1s4xA20 ALA 42 H -0.36 0.50 0.15 -0.55 8.40 8.15 1s4xA20 ALA 42 HA -0.24 0.03 0.38 -0.75 4.34 3.75 1s4xA20 ALA 42 HB3 -0.06 0.04 0.06 -0.04 1.41 1.41 1s4xA20 LYS 43 H -0.27 0.12 -0.37 -0.55 8.42 7.35 1s4xA20 LYS 43 HA 0.03 0.06 0.33 -0.75 4.32 3.99 1s4xA20 LYS 43 HB2 0.26 0.03 -0.04 -0.04 1.87 2.08 1s4xA20 LYS 43 HB3 0.11 -0.01 0.05 -0.04 1.79 1.89 1s4xA20 LYS 43 HG2 -0.56 -0.20 -0.27 -0.04 1.46 0.38 1s4xA20 LYS 43 HG3 0.41 0.05 -0.04 -0.04 1.46 1.85 1s4xA20 LYS 43 HD2 0.09 0.10 0.08 -0.04 1.69 1.92 1s4xA20 LYS 43 HD3 0.12 -0.00 0.00 -0.04 1.68 1.76 1s4xA20 LYS 43 HE2 -0.07 0.07 -0.02 -0.04 2.99 2.93 1s4xA20 LYS 43 HE3 0.02 -0.01 -0.04 -0.04 2.99 2.92 1s4xA20 TRP 44 H -0.88 0.21 -0.65 -0.55 7.97 6.11 1s4xA20 TRP 44 HA 0.01 0.17 0.65 -0.75 4.62 4.70 1s4xA20 TRP 44 HB2 0.00 -0.03 0.19 -0.04 3.23 3.35 1s4xA20 TRP 44 HB3 0.01 0.07 -0.04 -0.04 3.23 3.23 1s4xA20 TRP 44 HD1 0.02 0.01 -0.29 -0.04 7.22 6.92 1s4xA20 TRP 44 HE1 0.01 0.07 0.04 -0.04 10.20 10.28 1s4xA20 TRP 44 HE3 -0.00 0.01 -0.10 -0.04 7.59 7.46 1s4xA20 TRP 44 HZ2 0.01 0.04 -0.23 -0.04 7.44 7.21 1s4xA20 TRP 44 HZ3 0.00 -0.05 -0.04 -0.04 7.13 7.00 1s4xA20 TRP 44 HH2 0.01 -0.01 -0.11 -0.04 7.19 7.04 1s4xA20 ASP 45 H -0.37 0.33 0.04 -0.55 8.40 7.86 1s4xA20 ASP 45 HA -0.06 0.07 0.53 -0.75 4.63 4.42 1s4xA20 ASP 45 HB2 -0.78 0.01 -0.20 -0.04 2.71 1.70 1s4xA20 ASP 45 HB3 -0.28 -0.23 -0.05 -0.04 2.70 2.10 1s4xA20 THR 46 H -0.58 0.26 -0.40 -0.55 8.28 7.02 1s4xA20 THR 46 HA -0.30 -0.03 0.16 -0.75 4.39 3.46 1s4xA20 THR 46 HB -0.21 0.11 -0.34 -0.04 4.32 3.84 1s4xA20 THR 46 HG23 -0.37 -0.01 -0.02 -0.04 1.22 0.78 1s4xA20 ALA 47 H -0.33 0.41 -1.19 -0.55 8.40 6.74 1s4xA20 ALA 47 HA -0.81 0.13 0.75 -0.75 4.34 3.65 1s4xA20 ALA 47 HB3 -0.29 0.02 -0.08 -0.04 1.41 1.01 1s4xA20 ASN 48 H -0.14 0.01 -0.10 -0.55 8.53 7.76 1s4xA20 ASN 48 HA 0.06 0.07 0.36 -0.75 4.76 4.50 1s4xA20 ASN 48 HB2 0.18 0.06 0.10 -0.04 2.88 3.18 1s4xA20 ASN 48 HB3 0.10 0.02 0.00 -0.04 2.79 2.87 1s4xA20 ASN 48 HD21 -0.24 -0.23 -0.82 -0.04 7.03 5.70 1s4xA20 ASN 48 HD22 -0.02 0.07 -0.36 -0.04 7.74 7.38 1s4xA20 ASN 49 H 0.07 0.05 0.33 -0.55 8.53 8.44 1s4xA20 ASN 49 HA 0.06 0.21 0.84 -0.75 4.76 5.11 1s4xA20 ASN 49 HB2 0.07 0.07 0.05 -0.04 2.88 3.03 1s4xA20 ASN 49 HB3 0.08 -0.05 0.20 -0.04 2.79 2.98 1s4xA20 ASN 49 HD21 0.04 0.01 0.03 -0.04 7.03 7.07 1s4xA20 ASN 49 HD22 0.05 0.04 0.05 -0.04 7.74 7.84 1s4xA20 PRO 50 HA 0.16 0.09 0.34 -0.51 4.44 4.52 1s4xA20 PRO 50 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 1s4xA20 PRO 50 HB3 0.06 0.06 0.13 -0.04 2.02 2.22 1s4xA20 PRO 50 HG2 0.04 0.05 0.08 -0.04 2.03 2.16 1s4xA20 PRO 50 HG3 0.04 0.08 0.09 -0.04 2.03 2.20 1s4xA20 PRO 50 HD2 0.05 0.10 0.24 -0.04 3.68 4.03 1s4xA20 PRO 50 HD3 0.05 0.22 0.20 -0.04 3.65 4.07 1s4xA20 LEU 51 H 0.08 -0.04 -1.50 -0.55 8.37 6.36 1s4xA20 LEU 51 HA 0.03 0.04 0.33 -0.75 4.35 4.00 1s4xA20 LEU 51 HB2 0.07 -0.04 0.10 -0.04 1.64 1.72 1s4xA20 LEU 51 HB3 0.09 -0.01 0.15 -0.04 1.64 1.82 1s4xA20 LEU 51 HG 0.07 0.04 0.01 -0.04 1.64 1.72 1s4xA20 LEU 51 HD13 0.03 0.00 -0.11 -0.04 0.93 0.81 1s4xA20 LEU 51 HD23 0.04 -0.00 0.02 -0.04 0.89 0.91 1s4xA20 TYR 52 H 0.19 0.50 -0.05 -0.55 8.29 8.37 1s4xA20 TYR 52 HA -0.04 0.03 0.42 -0.75 4.56 4.22 1s4xA20 TYR 52 HB2 -0.10 -0.04 0.18 -0.04 3.06 3.07 1s4xA20 TYR 52 HB3 -0.06 0.08 0.15 -0.04 2.98 3.10 1s4xA20 TYR 52 HD2 -0.06 -0.11 0.05 -0.04 7.15 7.00 1s4xA20 TYR 52 HE2 -0.04 -0.04 -0.05 -0.04 6.85 6.68 1s4xA20 LYS 53 H 0.07 0.21 -0.35 -0.55 8.42 7.80 1s4xA20 LYS 53 HA -0.67 0.05 0.59 -0.75 4.32 3.53 1s4xA20 LYS 53 HB2 -0.01 -0.03 0.11 -0.04 1.87 1.90 1s4xA20 LYS 53 HB3 0.01 0.06 0.20 -0.04 1.79 2.02 1s4xA20 LYS 53 HG2 -0.01 -0.01 0.03 -0.04 1.46 1.43 1s4xA20 LYS 53 HG3 -0.07 -0.01 -0.06 -0.04 1.46 1.28 1s4xA20 LYS 53 HD2 -0.18 -0.05 0.20 -0.04 1.69 1.61 1s4xA20 LYS 53 HD3 -0.19 0.01 0.08 -0.04 1.68 1.53 1s4xA20 LYS 53 HE2 -0.04 -0.00 0.03 -0.04 2.99 2.93 1s4xA20 LYS 53 HE3 -0.06 -0.01 0.03 -0.04 2.99 2.91 1s4xA20 GLU 54 H -0.06 0.40 -0.28 -0.55 8.60 8.11 1s4xA20 GLU 54 HA -0.04 0.04 0.66 -0.75 4.29 4.19 1s4xA20 GLU 54 HB2 -0.01 0.08 0.18 -0.04 2.09 2.30 1s4xA20 GLU 54 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 1s4xA20 GLU 54 HG2 -0.01 -0.01 -0.11 -0.04 2.34 2.18 1s4xA20 GLU 54 HG3 0.01 -0.01 -0.52 -0.04 2.34 1.78 1s4xA20 ALA 55 H -0.07 0.93 0.11 -0.55 8.40 8.83 1s4xA20 ALA 55 HA -0.01 0.02 0.38 -0.75 4.34 3.97 1s4xA20 ALA 55 HB3 -0.02 0.05 0.04 -0.04 1.41 1.44 1s4xA20 THR 56 H -0.13 0.26 -0.70 -0.55 8.28 7.17 1s4xA20 THR 56 HA -0.02 0.08 0.54 -0.75 4.39 4.24 1s4xA20 THR 56 HB -0.10 -0.03 -0.01 -0.04 4.32 4.15 1s4xA20 THR 56 HG23 -0.16 -0.01 0.03 -0.04 1.22 1.04 1s4xA20 SER 57 H -0.04 0.30 -0.25 -0.55 8.46 7.92 1s4xA20 SER 57 HA 0.03 -0.02 0.48 -0.75 4.49 4.23 1s4xA20 SER 57 HB2 -0.02 0.06 0.21 -0.04 3.95 4.15 1s4xA20 SER 57 HB3 -0.02 0.19 0.15 -0.04 3.93 4.21 1s4xA20 THR 58 H 0.01 0.37 -0.64 -0.55 8.28 7.47 1s4xA20 THR 58 HA -0.04 0.01 0.31 -0.75 4.39 3.91 1s4xA20 THR 58 HB 0.05 0.12 0.02 -0.04 4.32 4.48 1s4xA20 THR 58 HG23 -0.02 -0.02 0.03 -0.04 1.22 1.17 1s4xA20 PHE 59 H 0.16 0.41 -0.81 -0.55 8.34 7.54 1s4xA20 PHE 59 HA -0.00 0.08 0.52 -0.75 4.62 4.47 1s4xA20 PHE 59 HB2 -0.00 0.06 0.15 -0.04 3.15 3.32 1s4xA20 PHE 59 HB3 -0.01 -0.02 0.15 -0.04 3.06 3.14 1s4xA20 PHE 59 HD2 0.02 -0.00 -0.07 -0.04 7.28 7.18 1s4xA20 PHE 59 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 1s4xA20 PHE 59 HZ 0.01 -0.01 0.00 -0.04 7.32 7.28 1s4xA20 THR 60 H 0.17 0.24 0.06 -0.55 8.28 8.20 1s4xA20 THR 60 HA 0.06 0.08 0.63 -0.75 4.39 4.42 1s4xA20 THR 60 HB 0.10 0.04 0.20 -0.04 4.32 4.62 1s4xA20 THR 60 HG23 0.06 -0.00 -0.10 -0.04 1.22 1.15 1s4xA20 ASN 61 H -0.01 0.81 -0.14 -0.55 8.53 8.64 1s4xA20 ASN 61 HA -0.19 -0.00 0.34 -0.75 4.76 4.16 1s4xA20 ASN 61 HB2 -0.11 0.05 -0.08 -0.04 2.88 2.70 1s4xA20 ASN 61 HB3 -0.14 0.13 -0.02 -0.04 2.79 2.72 1s4xA20 ASN 61 HD21 -0.25 0.05 -0.10 -0.04 7.03 6.68 1s4xA20 ASN 61 HD22 -0.34 -0.03 -0.00 -0.04 7.74 7.33 1s4xA20 ILE 62 H -0.06 0.14 -1.14 -0.55 8.25 6.64 1s4xA20 ILE 62 HA 0.03 0.16 0.74 -0.75 4.18 4.36 1s4xA20 ILE 62 HB -0.12 0.03 -0.00 -0.04 1.89 1.75 1s4xA20 ILE 62 HG12 -0.11 -0.04 -0.12 -0.04 1.49 1.18 1s4xA20 ILE 62 HG13 -0.15 0.14 -0.05 -0.04 1.21 1.11 1s4xA20 ILE 62 HG23 -0.04 -0.02 0.06 -0.04 0.93 0.88 1s4xA20 ILE 62 HD13 -0.18 -0.02 0.06 -0.04 0.88 0.69 1s4xA20 THR 63 H 0.05 0.25 -0.03 -0.55 8.28 8.00 1s4xA20 THR 63 HA 0.04 0.14 0.74 -0.75 4.39 4.55 1s4xA20 THR 63 HB 0.03 0.02 0.24 -0.04 4.32 4.57 1s4xA20 THR 63 HG23 0.05 -0.01 -0.05 -0.04 1.22 1.16 1s4xA20 TYR 64 H 0.32 0.46 -0.11 -0.55 8.29 8.40 1s4xA20 TYR 64 HA -0.00 0.01 0.32 -0.75 4.56 4.13 1s4xA20 TYR 64 HB2 -0.00 -0.04 0.08 -0.04 3.06 3.06 1s4xA20 TYR 64 HB3 -0.01 0.03 0.06 -0.04 2.98 3.02 1s4xA20 TYR 64 HD2 -0.01 -0.16 -0.32 -0.04 7.15 6.61 1s4xA20 TYR 64 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 1s4xA20 ARG 65 H -0.01 0.05 -1.41 -0.55 8.46 6.55 1s4xA20 ARG 65 HA -0.58 0.06 0.28 -0.75 4.34 3.35 1s4xA20 ARG 65 HB2 -0.14 -0.04 0.08 -0.04 1.90 1.76 1s4xA20 ARG 65 HB3 -0.19 0.04 0.03 -0.04 1.80 1.64 1s4xA20 ARG 65 HG2 0.01 0.14 0.01 -0.04 1.67 1.78 1s4xA20 ARG 65 HG3 -0.05 -0.24 -0.10 -0.04 1.67 1.24 1s4xA20 ARG 65 HD2 -0.01 -0.02 0.05 -0.04 3.22 3.19 1s4xA20 ARG 65 HD3 -0.04 -0.06 0.00 -0.04 3.22 3.09 1s4xA20 GLY 66 H -0.08 0.25 -0.90 -0.55 8.43 7.16 1s4xA20 GLY 66 HA2 -0.03 -0.02 0.25 -0.51 4.01 3.70 1s4xA20 GLY 66 HA3 -0.06 0.03 0.31 -0.51 4.01 3.79 1s4xA20 THR 67 H -0.05 0.07 -0.60 -0.55 8.28 7.15 1s4xA20 THR 67 HA -0.03 0.00 0.09 -0.75 4.39 3.70 1s4xA20 THR 67 HB -0.01 -0.03 -0.05 -0.04 4.32 4.19 1s4xA20 THR 67 HG23 -0.01 0.01 -0.25 -0.04 1.22 0.92