============================================================================= 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 7 1.000 74.591 24.530 6.940 -99.200 -91.000 TYR 27 0.840 64.941 21.101 12.385 -99.200 -91.000 PHE 32 1.000 64.921 14.334 11.017 -99.200 -91.000 HIS 50 0.900 74.617 28.154 2.598 -99.200 -91.000 TYR 51 0.840 72.475 31.721 1.067 -99.200 -91.000 HIS 54 0.900 69.698 31.143 -4.510 -99.200 -91.000 PHE 59 1.000 67.789 35.753 -4.186 -99.200 -91.000 PHE 60 1.000 75.618 35.990 -4.306 -99.200 -91.000 PHE 66 1.000 69.850 38.185 7.278 -99.200 -91.000 PHE 77 1.000 69.189 18.969 14.422 -99.200 -91.000 PHE 107 1.000 58.907 30.774 15.807 -99.200 -91.000 TRP 132 1.040 77.796 26.553 5.846 -99.200 -91.000 TRP6 132 1.020 77.233 28.652 6.782 -99.200 -91.000 PHE 133 1.000 78.815 22.161 11.200 -99.200 -91.000 TYR 149 0.840 65.596 6.386 12.764 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b4sA1 VAL 6 HA -0.03 0.04 0.17 -0.75 4.13 3.55 1b4sA1 VAL 6 HB -0.03 0.07 0.07 -0.04 2.12 2.19 1b4sA1 VAL 6 HG13 -0.04 -0.05 -0.07 -0.04 0.97 0.77 1b4sA1 VAL 6 HG23 -0.08 -0.16 0.08 -0.04 0.95 0.75 1b4sA1 ASN 7 H -0.15 0.22 0.04 -0.55 8.53 8.09 1b4sA1 ASN 7 HA -0.07 0.05 0.58 -0.75 4.76 4.57 1b4sA1 ASN 7 HB2 -0.50 0.11 0.13 -0.04 2.88 2.57 1b4sA1 ASN 7 HB3 -1.01 -0.03 0.19 -0.04 2.79 1.90 1b4sA1 ASN 7 HD21 -0.24 0.01 0.01 -0.04 7.03 6.77 1b4sA1 ASN 7 HD22 -0.43 0.08 0.02 -0.04 7.74 7.37 1b4sA1 LYS 8 H -0.04 0.17 -0.57 -0.55 8.42 7.42 1b4sA1 LYS 8 HA -0.02 0.24 0.72 -0.75 4.32 4.51 1b4sA1 LYS 8 HB2 -0.03 -0.03 -0.04 -0.04 1.87 1.73 1b4sA1 LYS 8 HB3 -0.02 0.03 0.07 -0.04 1.79 1.83 1b4sA1 LYS 8 HG2 -0.05 -0.08 -0.20 -0.04 1.46 1.09 1b4sA1 LYS 8 HG3 -0.03 0.01 -0.03 -0.04 1.46 1.37 1b4sA1 LYS 8 HD2 -0.02 0.02 0.03 -0.04 1.69 1.68 1b4sA1 LYS 8 HD3 -0.02 0.04 0.06 -0.04 1.68 1.72 1b4sA1 LYS 8 HE2 -0.01 0.04 0.03 -0.04 2.99 3.01 1b4sA1 LYS 8 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 1b4sA1 GLU 9 H -0.01 0.09 -0.19 -0.55 8.60 7.95 1b4sA1 GLU 9 HA -0.02 0.07 0.47 -0.75 4.29 4.05 1b4sA1 GLU 9 HB2 -0.00 0.10 0.15 -0.04 2.09 2.29 1b4sA1 GLU 9 HB3 -0.01 0.18 0.15 -0.04 1.99 2.27 1b4sA1 GLU 9 HG2 -0.04 0.06 -0.14 -0.04 2.34 2.18 1b4sA1 GLU 9 HG3 -0.01 0.02 0.11 -0.04 2.34 2.41 1b4sA1 ARG 10 H -0.03 0.15 0.24 -0.55 8.46 8.27 1b4sA1 ARG 10 HA -0.07 0.40 1.09 -0.75 4.34 5.00 1b4sA1 ARG 10 HB2 -0.03 -0.06 -0.01 -0.04 1.90 1.76 1b4sA1 ARG 10 HB3 -0.05 0.03 -0.05 -0.04 1.80 1.68 1b4sA1 ARG 10 HG2 -0.05 0.01 -0.27 -0.04 1.67 1.32 1b4sA1 ARG 10 HG3 -0.03 0.11 -0.44 -0.04 1.67 1.26 1b4sA1 ARG 10 HD2 -0.03 -0.03 -0.08 -0.04 3.22 3.03 1b4sA1 ARG 10 HD3 -0.07 -0.03 -0.14 -0.04 3.22 2.94 1b4sA1 THR 11 H -0.08 0.58 0.31 -0.55 8.28 8.53 1b4sA1 THR 11 HA 0.00 0.05 0.79 -0.75 4.39 4.48 1b4sA1 THR 11 HB -0.11 -0.11 -0.25 -0.04 4.32 3.81 1b4sA1 THR 11 HG23 -0.17 0.04 -0.26 -0.04 1.22 0.79 1b4sA1 PHE 12 H 0.13 0.04 0.22 -0.55 8.34 8.18 1b4sA1 PHE 12 HA -0.09 0.34 1.13 -0.75 4.62 5.24 1b4sA1 PHE 12 HB2 -0.01 0.03 -0.06 -0.04 3.15 3.06 1b4sA1 PHE 12 HB3 -0.01 -0.13 0.11 -0.04 3.06 2.98 1b4sA1 PHE 12 HD2 -0.01 -0.07 -0.24 -0.04 7.28 6.91 1b4sA1 PHE 12 HE2 -0.56 -0.03 -0.20 -0.04 7.38 6.55 1b4sA1 PHE 12 HZ -2.47 -0.03 -0.11 -0.04 7.32 4.68 1b4sA1 LEU 13 H -0.87 0.81 0.38 -0.55 8.37 8.14 1b4sA1 LEU 13 HA -0.36 0.30 1.05 -0.75 4.35 4.59 1b4sA1 LEU 13 HB2 -0.31 -0.03 -0.04 -0.04 1.64 1.22 1b4sA1 LEU 13 HB3 -0.27 0.03 0.01 -0.04 1.64 1.37 1b4sA1 LEU 13 HG -0.25 -0.15 -0.61 -0.04 1.64 0.58 1b4sA1 LEU 13 HD13 -0.73 -0.00 -0.17 -0.04 0.93 -0.01 1b4sA1 LEU 13 HD23 -0.14 0.01 -0.06 -0.04 0.89 0.65 1b4sA1 ALA 14 H -0.25 0.62 0.30 -0.55 8.40 8.52 1b4sA1 ALA 14 HA -0.37 0.28 0.88 -0.75 4.34 4.38 1b4sA1 ALA 14 HB3 -0.41 0.00 -0.12 -0.04 1.41 0.84 1b4sA1 VAL 15 H -0.10 0.59 0.24 -0.55 8.24 8.42 1b4sA1 VAL 15 HA 0.01 0.13 0.72 -0.75 4.13 4.22 1b4sA1 VAL 15 HB -0.02 -0.14 0.26 -0.04 2.12 2.19 1b4sA1 VAL 15 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1b4sA1 VAL 15 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1b4sA1 LYS 16 H 0.07 0.41 0.26 -0.55 8.42 8.61 1b4sA1 LYS 16 HA 0.02 0.18 0.46 -0.75 4.32 4.22 1b4sA1 LYS 16 HB2 0.23 -0.12 -0.17 -0.04 1.87 1.76 1b4sA1 LYS 16 HB3 0.26 0.03 0.02 -0.04 1.79 2.06 1b4sA1 LYS 16 HG2 0.17 0.05 -0.10 -0.04 1.46 1.53 1b4sA1 LYS 16 HG3 0.13 0.07 -0.15 -0.04 1.46 1.47 1b4sA1 LYS 16 HD2 0.22 -0.06 -0.41 -0.04 1.69 1.39 1b4sA1 LYS 16 HD3 0.43 0.01 -0.15 -0.04 1.68 1.93 1b4sA1 LYS 16 HE2 0.40 -0.01 -0.13 -0.04 2.99 3.21 1b4sA1 LYS 16 HE3 0.24 -0.02 -0.38 -0.04 2.99 2.79 1b4sA1 PRO 17 HA -0.00 0.35 0.45 -0.51 4.44 4.73 1b4sA1 PRO 17 HB2 -0.14 -0.05 -0.03 -0.04 2.28 2.02 1b4sA1 PRO 17 HB3 -0.07 0.01 -0.07 -0.04 2.02 1.85 1b4sA1 PRO 17 HG2 -0.55 0.20 0.01 -0.04 2.03 1.65 1b4sA1 PRO 17 HG3 -0.17 0.28 -0.13 -0.04 2.03 1.97 1b4sA1 PRO 17 HD2 -0.90 -0.00 0.07 -0.04 3.68 2.82 1b4sA1 PRO 17 HD3 -0.21 0.11 0.18 -0.04 3.65 3.70 1b4sA1 ASP 18 H 0.47 0.07 -0.36 -0.55 8.40 8.04 1b4sA1 ASP 18 HA 0.15 0.13 0.40 -0.75 4.63 4.56 1b4sA1 ASP 18 HB2 0.07 0.07 0.01 -0.04 2.71 2.81 1b4sA1 ASP 18 HB3 0.17 0.05 0.04 -0.04 2.70 2.92 1b4sA1 GLY 19 H 0.12 0.13 -0.15 -0.55 8.43 7.99 1b4sA1 GLY 19 HA2 0.01 0.09 0.39 -0.51 4.01 3.98 1b4sA1 GLY 19 HA3 0.03 0.16 0.31 -0.51 4.01 4.00 1b4sA1 VAL 20 H 0.04 0.64 -0.27 -0.55 8.24 8.09 1b4sA1 VAL 20 HA -0.00 -0.13 0.37 -0.75 4.13 3.61 1b4sA1 VAL 20 HB 0.02 0.21 0.08 -0.04 2.12 2.39 1b4sA1 VAL 20 HG13 0.01 -0.03 -0.17 -0.04 0.97 0.74 1b4sA1 VAL 20 HG23 0.01 0.02 -0.18 -0.04 0.95 0.76 1b4sA1 ALA 21 H 0.04 0.65 -0.06 -0.55 8.40 8.48 1b4sA1 ALA 21 HA 0.02 0.01 0.41 -0.75 4.34 4.01 1b4sA1 ALA 21 HB3 0.04 0.00 0.12 -0.04 1.41 1.53 1b4sA1 ARG 22 H 0.01 0.48 -0.36 -0.55 8.46 8.04 1b4sA1 ARG 22 HA -0.00 0.08 0.63 -0.75 4.34 4.29 1b4sA1 ARG 22 HB2 -0.02 -0.00 0.12 -0.04 1.90 1.95 1b4sA1 ARG 22 HB3 -0.03 -0.03 0.16 -0.04 1.80 1.86 1b4sA1 ARG 22 HG2 0.01 -0.04 0.02 -0.04 1.67 1.62 1b4sA1 ARG 22 HG3 0.02 0.14 0.06 -0.04 1.67 1.85 1b4sA1 ARG 22 HD2 0.02 -0.08 0.00 -0.04 3.22 3.12 1b4sA1 ARG 22 HD3 0.02 -0.06 -0.07 -0.04 3.22 3.07 1b4sA1 GLY 23 H -0.02 0.40 -0.63 -0.55 8.43 7.63 1b4sA1 GLY 23 HA2 -0.03 -0.00 0.32 -0.51 4.01 3.79 1b4sA1 GLY 23 HA3 -0.04 0.03 0.38 -0.51 4.01 3.88 1b4sA1 LEU 24 H -0.07 0.63 0.03 -0.55 8.37 8.42 1b4sA1 LEU 24 HA -0.18 0.18 0.83 -0.75 4.35 4.43 1b4sA1 LEU 24 HB2 -0.14 0.07 0.03 -0.04 1.64 1.55 1b4sA1 LEU 24 HB3 -0.29 -0.09 0.08 -0.04 1.64 1.29 1b4sA1 LEU 24 HG -0.24 0.19 -0.29 -0.04 1.64 1.25 1b4sA1 LEU 24 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.50 1b4sA1 LEU 24 HD23 -0.82 0.01 -0.04 -0.04 0.89 -0.01 1b4sA1 VAL 25 H -0.04 0.20 -0.08 -0.55 8.24 7.78 1b4sA1 VAL 25 HA -0.00 0.06 0.35 -0.75 4.13 3.78 1b4sA1 VAL 25 HB -0.00 -0.02 0.11 -0.04 2.12 2.16 1b4sA1 VAL 25 HG13 0.01 0.01 -0.09 -0.04 0.97 0.86 1b4sA1 VAL 25 HG23 -0.00 0.03 0.04 -0.04 0.95 0.98 1b4sA1 GLY 26 H -0.01 0.19 -0.10 -0.55 8.43 7.96 1b4sA1 GLY 26 HA2 0.03 0.04 0.32 -0.51 4.01 3.89 1b4sA1 GLY 26 HA3 0.00 0.11 0.24 -0.51 4.01 3.85 1b4sA1 GLU 27 H -0.04 0.11 -0.44 -0.55 8.60 7.68 1b4sA1 GLU 27 HA -0.00 0.05 0.40 -0.75 4.29 3.98 1b4sA1 GLU 27 HB2 -0.11 0.02 0.08 -0.04 2.09 2.04 1b4sA1 GLU 27 HB3 -0.16 0.20 0.13 -0.04 1.99 2.12 1b4sA1 GLU 27 HG2 -0.47 0.04 -0.04 -0.04 2.34 1.82 1b4sA1 GLU 27 HG3 0.03 0.00 -0.29 -0.04 2.34 2.04 1b4sA1 ILE 28 H -0.00 0.50 -0.15 -0.55 8.25 8.05 1b4sA1 ILE 28 HA 0.05 0.07 0.41 -0.75 4.18 3.96 1b4sA1 ILE 28 HB 0.06 0.10 0.16 -0.04 1.89 2.17 1b4sA1 ILE 28 HG12 0.09 -0.02 -0.05 -0.04 1.49 1.47 1b4sA1 ILE 28 HG13 -0.02 0.10 0.02 -0.04 1.21 1.27 1b4sA1 ILE 28 HG23 0.21 -0.02 -0.17 -0.04 0.93 0.91 1b4sA1 ILE 28 HD13 0.02 -0.04 -0.13 -0.04 0.88 0.69 1b4sA1 ILE 29 H 0.10 0.52 0.00 -0.55 8.25 8.32 1b4sA1 ILE 29 HA 0.33 0.01 0.33 -0.75 4.18 4.10 1b4sA1 ILE 29 HB 0.10 0.04 0.11 -0.04 1.89 2.10 1b4sA1 ILE 29 HG12 0.20 -0.03 -0.02 -0.04 1.49 1.60 1b4sA1 ILE 29 HG13 0.11 0.13 0.03 -0.04 1.21 1.43 1b4sA1 ILE 29 HG23 0.21 -0.00 -0.11 -0.04 0.93 0.98 1b4sA1 ILE 29 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.80 1b4sA1 ALA 30 H 0.06 0.60 -0.18 -0.55 8.40 8.34 1b4sA1 ALA 30 HA 0.05 -0.03 0.38 -0.75 4.34 3.99 1b4sA1 ALA 30 HB3 0.02 0.04 0.09 -0.04 1.41 1.52 1b4sA1 ARG 31 H -0.04 0.43 -0.30 -0.55 8.46 8.00 1b4sA1 ARG 31 HA -0.13 0.02 0.45 -0.75 4.34 3.93 1b4sA1 ARG 31 HB2 -0.30 0.17 0.14 -0.04 1.90 1.86 1b4sA1 ARG 31 HB3 -0.35 -0.04 0.01 -0.04 1.80 1.39 1b4sA1 ARG 31 HG2 -0.07 -0.06 0.04 -0.04 1.67 1.53 1b4sA1 ARG 31 HG3 -0.03 0.34 0.13 -0.04 1.67 2.07 1b4sA1 ARG 31 HD2 -0.02 -0.05 -0.04 -0.04 3.22 3.07 1b4sA1 ARG 31 HD3 -0.10 0.02 -0.01 -0.04 3.22 3.09 1b4sA1 TYR 32 H -0.12 0.41 -0.22 -0.55 8.29 7.80 1b4sA1 TYR 32 HA -0.17 0.08 0.65 -0.75 4.56 4.36 1b4sA1 TYR 32 HB2 -0.91 0.13 0.10 -0.04 3.06 2.34 1b4sA1 TYR 32 HB3 -1.35 -0.08 -0.03 -0.04 2.98 1.48 1b4sA1 TYR 32 HD2 -0.13 0.07 -0.08 -0.04 7.15 6.97 1b4sA1 TYR 32 HE2 -0.05 -0.06 -0.08 -0.04 6.85 6.61 1b4sA1 GLU 33 H 0.06 0.45 -0.04 -0.55 8.60 8.53 1b4sA1 GLU 33 HA 0.17 0.16 0.49 -0.75 4.29 4.36 1b4sA1 GLU 33 HB2 0.07 0.08 0.18 -0.04 2.09 2.38 1b4sA1 GLU 33 HB3 0.07 -0.03 -0.00 -0.04 1.99 1.99 1b4sA1 GLU 33 HG2 0.19 -0.02 0.05 -0.04 2.34 2.52 1b4sA1 GLU 33 HG3 0.29 0.08 0.02 -0.04 2.34 2.69 1b4sA1 LYS 34 H -0.04 0.56 -0.09 -0.55 8.42 8.30 1b4sA1 LYS 34 HA -0.05 0.03 0.46 -0.75 4.32 4.01 1b4sA1 LYS 34 HB2 -0.09 0.08 0.10 -0.04 1.87 1.93 1b4sA1 LYS 34 HB3 -0.07 -0.04 -0.01 -0.04 1.79 1.64 1b4sA1 LYS 34 HG2 -0.03 -0.07 0.02 -0.04 1.46 1.34 1b4sA1 LYS 34 HG3 -0.02 0.13 0.12 -0.04 1.46 1.65 1b4sA1 LYS 34 HD2 -0.04 0.01 -0.23 -0.04 1.69 1.38 1b4sA1 LYS 34 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.55 1b4sA1 LYS 34 HE2 -0.02 -0.02 -0.05 -0.04 2.99 2.87 1b4sA1 LYS 34 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.88 1b4sA1 LYS 35 H -0.14 0.26 -0.33 -0.55 8.42 7.66 1b4sA1 LYS 35 HA -0.19 0.03 0.43 -0.75 4.32 3.83 1b4sA1 LYS 35 HB2 -0.20 0.10 0.13 -0.04 1.87 1.86 1b4sA1 LYS 35 HB3 -0.23 0.02 0.09 -0.04 1.79 1.63 1b4sA1 LYS 35 HG2 -0.22 -0.08 -0.09 -0.04 1.46 1.03 1b4sA1 LYS 35 HG3 -0.66 0.00 -0.15 -0.04 1.46 0.61 1b4sA1 LYS 35 HD2 -0.19 0.02 0.06 -0.04 1.69 1.54 1b4sA1 LYS 35 HD3 -0.13 0.02 0.00 -0.04 1.68 1.53 1b4sA1 LYS 35 HE2 0.03 -0.04 -0.08 -0.04 2.99 2.86 1b4sA1 LYS 35 HE3 -0.14 -0.01 -0.05 -0.04 2.99 2.76 1b4sA1 GLY 36 H -0.14 0.20 -0.57 -0.55 8.43 7.38 1b4sA1 GLY 36 HA2 -0.10 0.04 0.22 -0.51 4.01 3.67 1b4sA1 GLY 36 HA3 -0.26 0.12 0.73 -0.51 4.01 4.10 1b4sA1 PHE 37 H -0.04 0.49 0.12 -0.55 8.34 8.35 1b4sA1 PHE 37 HA 0.16 0.18 0.80 -0.75 4.62 5.00 1b4sA1 PHE 37 HB2 0.02 0.04 0.02 -0.04 3.15 3.18 1b4sA1 PHE 37 HB3 0.28 -0.10 -0.15 -0.04 3.06 3.04 1b4sA1 PHE 37 HD2 0.14 0.06 -0.12 -0.04 7.28 7.31 1b4sA1 PHE 37 HE2 0.10 0.02 -0.25 -0.04 7.38 7.20 1b4sA1 PHE 37 HZ 0.06 0.03 -0.27 -0.04 7.32 7.09 1b4sA1 VAL 38 H 0.36 0.67 0.29 -0.55 8.24 9.00 1b4sA1 VAL 38 HA 0.19 0.12 0.87 -0.75 4.13 4.56 1b4sA1 VAL 38 HB 0.13 0.02 0.12 -0.04 2.12 2.34 1b4sA1 VAL 38 HG13 0.02 -0.02 -0.25 -0.04 0.97 0.69 1b4sA1 VAL 38 HG23 0.13 0.02 -0.10 -0.04 0.95 0.96 1b4sA1 LEU 39 H -0.01 0.19 0.12 -0.55 8.37 8.12 1b4sA1 LEU 39 HA -1.09 0.07 0.56 -0.75 4.35 3.14 1b4sA1 LEU 39 HB2 -0.56 0.01 0.10 -0.04 1.64 1.14 1b4sA1 LEU 39 HB3 -0.20 -0.00 0.17 -0.04 1.64 1.57 1b4sA1 LEU 39 HG -0.32 -0.01 -0.24 -0.04 1.64 1.03 1b4sA1 LEU 39 HD13 -0.67 0.01 -0.01 -0.04 0.93 0.21 1b4sA1 LEU 39 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 1b4sA1 VAL 40 H -0.36 0.79 0.52 -0.55 8.24 8.64 1b4sA1 VAL 40 HA -0.14 0.20 0.99 -0.75 4.13 4.42 1b4sA1 VAL 40 HB -0.12 -0.03 0.11 -0.04 2.12 2.04 1b4sA1 VAL 40 HG13 -0.06 0.05 -0.15 -0.04 0.97 0.77 1b4sA1 VAL 40 HG23 -0.18 -0.00 -0.19 -0.04 0.95 0.54 1b4sA1 GLY 41 H -0.38 0.25 0.20 -0.55 8.43 7.96 1b4sA1 GLY 41 HA2 -0.16 0.28 0.71 -0.51 4.01 4.33 1b4sA1 GLY 41 HA3 -0.64 0.02 0.25 -0.51 4.01 3.13 1b4sA1 LEU 42 H 0.14 0.34 0.17 -0.55 8.37 8.48 1b4sA1 LEU 42 HA 0.18 0.26 0.77 -0.75 4.35 4.81 1b4sA1 LEU 42 HB2 -0.09 0.03 -0.07 -0.04 1.64 1.46 1b4sA1 LEU 42 HB3 -0.01 -0.03 -0.04 -0.04 1.64 1.52 1b4sA1 LEU 42 HG 0.04 0.06 -0.33 -0.04 1.64 1.36 1b4sA1 LEU 42 HD13 -0.00 0.01 -0.07 -0.04 0.93 0.83 1b4sA1 LEU 42 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.74 1b4sA1 LYS 43 H 0.15 0.70 0.34 -0.55 8.42 9.05 1b4sA1 LYS 43 HA 0.05 0.06 0.53 -0.75 4.32 4.21 1b4sA1 LYS 43 HB2 0.01 0.02 0.12 -0.04 1.87 1.98 1b4sA1 LYS 43 HB3 0.07 0.11 -0.01 -0.04 1.79 1.91 1b4sA1 LYS 43 HG2 -0.17 -0.02 -0.13 -0.04 1.46 1.10 1b4sA1 LYS 43 HG3 -0.06 -0.05 -0.22 -0.04 1.46 1.09 1b4sA1 LYS 43 HD2 -0.09 -0.01 -0.07 -0.04 1.69 1.48 1b4sA1 LYS 43 HD3 -0.07 -0.01 -0.04 -0.04 1.68 1.51 1b4sA1 LYS 43 HE2 -1.24 -0.07 -0.09 -0.04 2.99 1.55 1b4sA1 LYS 43 HE3 -0.32 -0.01 -0.01 -0.04 2.99 2.60 1b4sA1 GLN 44 H 0.02 0.20 0.21 -0.55 8.47 8.36 1b4sA1 GLN 44 HA 0.02 0.31 1.21 -0.75 4.36 5.15 1b4sA1 GLN 44 HB2 0.02 -0.04 0.08 -0.04 2.15 2.16 1b4sA1 GLN 44 HB3 0.01 -0.02 0.16 -0.04 2.02 2.13 1b4sA1 GLN 44 HG2 0.01 0.02 -0.17 -0.04 2.40 2.22 1b4sA1 GLN 44 HG3 0.01 0.03 -0.10 -0.04 2.39 2.30 1b4sA1 GLN 44 HE21 0.01 -0.00 -0.03 -0.04 6.97 6.91 1b4sA1 GLN 44 HE22 0.01 -0.01 -0.03 -0.04 7.69 7.62 1b4sA1 LEU 45 H 0.05 0.71 0.39 -0.55 8.37 8.97 1b4sA1 LEU 45 HA 0.01 0.12 0.72 -0.75 4.35 4.45 1b4sA1 LEU 45 HB2 0.01 0.01 -0.03 -0.04 1.64 1.59 1b4sA1 LEU 45 HB3 0.02 0.03 -0.16 -0.04 1.64 1.48 1b4sA1 LEU 45 HG 0.20 0.01 -0.16 -0.04 1.64 1.66 1b4sA1 LEU 45 HD13 0.11 0.00 -0.11 -0.04 0.93 0.89 1b4sA1 LEU 45 HD23 0.18 0.02 -0.09 -0.04 0.89 0.96 1b4sA1 VAL 46 H -0.00 0.18 0.06 -0.55 8.24 7.93 1b4sA1 VAL 46 HA 0.01 0.33 0.77 -0.75 4.13 4.48 1b4sA1 VAL 46 HB -0.01 -0.08 0.12 -0.04 2.12 2.10 1b4sA1 VAL 46 HG13 -0.02 0.05 -0.15 -0.04 0.97 0.81 1b4sA1 VAL 46 HG23 -0.00 -0.03 -0.22 -0.04 0.95 0.66 1b4sA1 PRO 47 HA -0.13 -0.09 0.46 -0.51 4.44 4.16 1b4sA1 PRO 47 HB2 -0.03 0.07 -0.13 -0.04 2.28 2.16 1b4sA1 PRO 47 HB3 -0.21 -0.09 -0.02 -0.04 2.02 1.66 1b4sA1 PRO 47 HG2 0.24 0.07 0.04 -0.04 2.03 2.34 1b4sA1 PRO 47 HG3 0.34 -0.06 -0.03 -0.04 2.03 2.24 1b4sA1 PRO 47 HD2 0.01 0.38 0.30 -0.04 3.68 4.32 1b4sA1 PRO 47 HD3 0.07 0.27 0.18 -0.04 3.65 4.13 1b4sA1 THR 48 H -0.18 0.02 0.18 -0.55 8.28 7.75 1b4sA1 THR 48 HA -0.07 0.22 0.61 -0.75 4.39 4.40 1b4sA1 THR 48 HB -0.10 0.14 0.16 -0.04 4.32 4.48 1b4sA1 THR 48 HG23 -0.15 -0.04 0.03 -0.04 1.22 1.02 1b4sA1 LYS 49 H -0.05 0.20 0.16 -0.55 8.42 8.16 1b4sA1 LYS 49 HA -0.05 0.20 0.42 -0.75 4.32 4.14 1b4sA1 LYS 49 HB2 -0.03 0.07 0.16 -0.04 1.87 2.03 1b4sA1 LYS 49 HB3 -0.03 -0.06 0.08 -0.04 1.79 1.75 1b4sA1 LYS 49 HG2 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1b4sA1 LYS 49 HG3 -0.03 0.09 0.02 -0.04 1.46 1.50 1b4sA1 LYS 49 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 1b4sA1 LYS 49 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 1b4sA1 LYS 49 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 1b4sA1 LYS 49 HE3 -0.00 0.03 -0.03 -0.04 2.99 2.95 1b4sA1 ASP 50 H -0.06 0.08 -0.15 -0.55 8.40 7.72 1b4sA1 ASP 50 HA -0.03 0.10 0.33 -0.75 4.63 4.28 1b4sA1 ASP 50 HB2 -0.10 -0.03 0.04 -0.04 2.71 2.57 1b4sA1 ASP 50 HB3 -0.06 0.08 -0.02 -0.04 2.70 2.65 1b4sA1 LEU 51 H -0.18 0.06 -0.14 -0.55 8.37 7.57 1b4sA1 LEU 51 HA -0.32 0.10 0.40 -0.75 4.35 3.77 1b4sA1 LEU 51 HB2 -0.42 0.03 0.10 -0.04 1.64 1.31 1b4sA1 LEU 51 HB3 -0.41 -0.01 0.10 -0.04 1.64 1.28 1b4sA1 LEU 51 HG -1.49 0.01 -0.33 -0.04 1.64 -0.20 1b4sA1 LEU 51 HD13 -1.38 0.02 -0.07 -0.04 0.93 -0.54 1b4sA1 LEU 51 HD23 -0.98 -0.00 -0.02 -0.04 0.89 -0.16 1b4sA1 ALA 52 H -0.16 0.46 -0.41 -0.55 8.40 7.74 1b4sA1 ALA 52 HA 0.01 0.03 0.40 -0.75 4.34 4.02 1b4sA1 ALA 52 HB3 0.02 0.04 -0.02 -0.04 1.41 1.41 1b4sA1 GLU 53 H 0.02 0.66 -0.01 -0.55 8.60 8.71 1b4sA1 GLU 53 HA 0.33 0.03 0.40 -0.75 4.29 4.29 1b4sA1 GLU 53 HB2 0.09 0.04 0.09 -0.04 2.09 2.26 1b4sA1 GLU 53 HB3 0.27 -0.04 -0.04 -0.04 1.99 2.13 1b4sA1 GLU 53 HG2 0.06 -0.04 -0.03 -0.04 2.34 2.29 1b4sA1 GLU 53 HG3 0.01 0.19 0.04 -0.04 2.34 2.54 1b4sA1 SER 54 H 0.01 0.59 -0.24 -0.55 8.46 8.27 1b4sA1 SER 54 HA 0.02 0.02 0.48 -0.75 4.49 4.26 1b4sA1 SER 54 HB2 -0.11 0.10 0.11 -0.04 3.95 4.02 1b4sA1 SER 54 HB3 -0.05 -0.04 -0.02 -0.04 3.93 3.78 1b4sA1 HIS 55 H 0.02 0.64 -0.09 -0.55 8.41 8.44 1b4sA1 HIS 55 HA -0.03 -0.01 0.38 -0.75 4.63 4.21 1b4sA1 HIS 55 HB2 -0.12 0.12 0.13 -0.04 3.26 3.35 1b4sA1 HIS 55 HB3 -0.14 0.06 0.18 -0.04 3.20 3.26 1b4sA1 HIS 55 HD2 -2.16 0.01 -0.17 -0.04 6.97 4.61 1b4sA1 HIS 55 HE1 -0.01 -0.06 -0.14 -0.04 7.75 7.50 1b4sA1 TYR 56 H 0.29 0.58 -0.33 -0.55 8.29 8.27 1b4sA1 TYR 56 HA 0.13 0.14 0.80 -0.75 4.56 4.87 1b4sA1 TYR 56 HB2 0.38 0.15 0.06 -0.04 3.06 3.61 1b4sA1 TYR 56 HB3 0.55 -0.14 0.13 -0.04 2.98 3.49 1b4sA1 TYR 56 HD2 0.33 0.04 -0.06 -0.04 7.15 7.42 1b4sA1 TYR 56 HE2 0.31 -0.00 -0.08 -0.04 6.85 7.04 1b4sA1 ALA 57 H 0.09 0.49 -0.59 -0.55 8.40 7.84 1b4sA1 ALA 57 HA 0.01 0.10 0.37 -0.75 4.34 4.07 1b4sA1 ALA 57 HB3 -0.01 0.01 0.13 -0.04 1.41 1.49 1b4sA1 GLU 58 H -0.09 0.16 -0.34 -0.55 8.60 7.77 1b4sA1 GLU 58 HA -0.14 0.11 0.50 -0.75 4.29 4.01 1b4sA1 GLU 58 HB2 -0.19 -0.00 0.10 -0.04 2.09 1.96 1b4sA1 GLU 58 HB3 -0.14 0.01 0.07 -0.04 1.99 1.88 1b4sA1 GLU 58 HG2 -0.34 0.01 -0.03 -0.04 2.34 1.94 1b4sA1 GLU 58 HG3 -1.33 0.02 -0.25 -0.04 2.34 0.74 1b4sA1 HIS 59 H -0.08 0.63 -0.26 -0.55 8.41 8.15 1b4sA1 HIS 59 HA -0.11 0.14 0.85 -0.75 4.63 4.76 1b4sA1 HIS 59 HB2 0.19 0.14 0.04 -0.04 3.26 3.59 1b4sA1 HIS 59 HB3 -0.45 -0.12 0.14 -0.04 3.20 2.73 1b4sA1 HIS 59 HD2 0.44 0.05 -0.00 -0.04 6.97 7.41 1b4sA1 HIS 59 HE1 0.20 0.01 -0.05 -0.04 7.75 7.86 1b4sA1 LYS 60 H -0.35 0.39 -0.29 -0.55 8.42 7.61 1b4sA1 LYS 60 HA -2.48 0.04 0.33 -0.75 4.32 1.47 1b4sA1 LYS 60 HB2 -0.76 -0.04 0.10 -0.04 1.87 1.13 1b4sA1 LYS 60 HB3 -0.53 0.13 0.18 -0.04 1.79 1.53 1b4sA1 LYS 60 HG2 -0.24 0.10 0.05 -0.04 1.46 1.33 1b4sA1 LYS 60 HG3 -0.29 -0.01 -0.35 -0.04 1.46 0.77 1b4sA1 LYS 60 HD2 -0.18 -0.04 -0.03 -0.04 1.69 1.40 1b4sA1 LYS 60 HD3 -0.15 0.03 0.03 -0.04 1.68 1.55 1b4sA1 LYS 60 HE2 -0.10 0.01 -0.02 -0.04 2.99 2.84 1b4sA1 LYS 60 HE3 -0.12 -0.02 -0.07 -0.04 2.99 2.73 1b4sA1 GLU 61 H -0.25 0.10 -0.35 -0.55 8.60 7.55 1b4sA1 GLU 61 HA -0.15 0.20 0.77 -0.75 4.29 4.35 1b4sA1 GLU 61 HB2 -0.10 0.00 0.03 -0.04 2.09 1.98 1b4sA1 GLU 61 HB3 -0.08 -0.01 0.12 -0.04 1.99 1.98 1b4sA1 GLU 61 HG2 -0.10 0.04 -0.07 -0.04 2.34 2.17 1b4sA1 GLU 61 HG3 -0.16 -0.07 -0.22 -0.04 2.34 1.85 1b4sA1 ARG 62 H -0.24 0.33 -0.33 -0.55 8.46 7.68 1b4sA1 ARG 62 HA -0.10 0.12 0.48 -0.75 4.34 4.08 1b4sA1 ARG 62 HB2 -0.49 0.41 0.27 -0.04 1.90 2.05 1b4sA1 ARG 62 HB3 -1.01 -0.19 0.03 -0.04 1.80 0.59 1b4sA1 ARG 62 HG2 -0.04 -0.01 0.02 -0.04 1.67 1.60 1b4sA1 ARG 62 HG3 0.06 0.00 0.09 -0.04 1.67 1.78 1b4sA1 ARG 62 HD2 0.40 -0.03 0.04 -0.04 3.22 3.59 1b4sA1 ARG 62 HD3 0.04 0.02 0.10 -0.04 3.22 3.33 1b4sA1 PRO 63 HA 0.01 0.12 0.37 -0.51 4.44 4.43 1b4sA1 PRO 63 HB2 0.08 0.02 0.01 -0.04 2.28 2.35 1b4sA1 PRO 63 HB3 0.04 0.07 0.14 -0.04 2.02 2.23 1b4sA1 PRO 63 HG2 0.19 -0.05 0.10 -0.04 2.03 2.23 1b4sA1 PRO 63 HG3 0.09 0.08 0.10 -0.04 2.03 2.25 1b4sA1 PRO 63 HD2 0.01 0.06 0.26 -0.04 3.68 3.97 1b4sA1 PRO 63 HD3 0.01 0.22 0.24 -0.04 3.65 4.08 1b4sA1 PHE 64 H -0.09 0.11 -0.30 -0.55 8.34 7.51 1b4sA1 PHE 64 HA 0.03 0.12 0.56 -0.75 4.62 4.57 1b4sA1 PHE 64 HB2 -0.02 -0.00 0.07 -0.04 3.15 3.16 1b4sA1 PHE 64 HB3 -0.00 0.01 0.03 -0.04 3.06 3.05 1b4sA1 PHE 64 HD2 -0.03 -0.03 -0.17 -0.04 7.28 7.01 1b4sA1 PHE 64 HE2 -0.19 0.02 -0.04 -0.04 7.38 7.13 1b4sA1 PHE 64 HZ -0.60 0.01 -0.02 -0.04 7.32 6.68 1b4sA1 PHE 65 H -0.17 0.53 -0.27 -0.55 8.34 7.87 1b4sA1 PHE 65 HA -0.10 -0.00 0.33 -0.75 4.62 4.10 1b4sA1 PHE 65 HB2 -0.26 0.36 0.15 -0.04 3.15 3.36 1b4sA1 PHE 65 HB3 -0.11 0.03 0.08 -0.04 3.06 3.02 1b4sA1 PHE 65 HD2 0.01 -0.03 -0.16 -0.04 7.28 7.07 1b4sA1 PHE 65 HE2 0.10 0.02 -0.14 -0.04 7.38 7.31 1b4sA1 PHE 65 HZ 0.06 0.00 -0.02 -0.04 7.32 7.32 1b4sA1 GLY 66 H 0.12 0.26 -0.13 -0.55 8.43 8.14 1b4sA1 GLY 66 HA2 -0.07 0.08 0.36 -0.51 4.01 3.87 1b4sA1 GLY 66 HA3 0.04 0.09 0.27 -0.51 4.01 3.90 1b4sA1 GLY 67 H 0.05 0.18 -0.20 -0.55 8.43 7.91 1b4sA1 GLY 67 HA2 0.04 0.08 0.44 -0.51 4.01 4.06 1b4sA1 GLY 67 HA3 0.06 0.05 0.28 -0.51 4.01 3.89 1b4sA1 LEU 68 H 0.04 0.40 -0.27 -0.55 8.37 8.00 1b4sA1 LEU 68 HA 0.16 0.05 0.57 -0.75 4.35 4.37 1b4sA1 LEU 68 HB2 0.13 -0.01 0.06 -0.04 1.64 1.78 1b4sA1 LEU 68 HB3 0.00 0.11 0.19 -0.04 1.64 1.90 1b4sA1 LEU 68 HG -0.20 0.02 -0.31 -0.04 1.64 1.10 1b4sA1 LEU 68 HD13 -0.12 -0.02 -0.01 -0.04 0.93 0.75 1b4sA1 LEU 68 HD23 -0.52 -0.01 -0.06 -0.04 0.89 0.26 1b4sA1 VAL 69 H -0.22 0.77 0.04 -0.55 8.24 8.28 1b4sA1 VAL 69 HA -0.04 0.00 0.33 -0.75 4.13 3.67 1b4sA1 VAL 69 HB -0.36 0.10 0.08 -0.04 2.12 1.90 1b4sA1 VAL 69 HG13 -0.13 -0.02 -0.07 -0.04 0.97 0.71 1b4sA1 VAL 69 HG23 -0.89 0.01 -0.09 -0.04 0.95 -0.05 1b4sA1 SER 70 H -0.00 0.19 -0.62 -0.55 8.46 7.48 1b4sA1 SER 70 HA -0.01 0.09 0.51 -0.75 4.49 4.33 1b4sA1 SER 70 HB2 0.04 0.05 0.11 -0.04 3.95 4.11 1b4sA1 SER 70 HB3 0.05 -0.02 -0.07 -0.04 3.93 3.84 1b4sA1 PHE 71 H 0.16 0.33 -0.15 -0.55 8.34 8.13 1b4sA1 PHE 71 HA 0.02 0.04 0.46 -0.75 4.62 4.38 1b4sA1 PHE 71 HB2 0.01 0.00 0.18 -0.04 3.15 3.31 1b4sA1 PHE 71 HB3 0.01 0.07 0.34 -0.04 3.06 3.44 1b4sA1 PHE 71 HD2 0.03 0.01 0.05 -0.04 7.28 7.32 1b4sA1 PHE 71 HE2 0.04 -0.04 -0.06 -0.04 7.38 7.28 1b4sA1 PHE 71 HZ 0.04 -0.43 -0.03 -0.04 7.32 6.86 1b4sA1 ILE 72 H -0.04 0.77 0.05 -0.55 8.25 8.48 1b4sA1 ILE 72 HA -0.53 -0.01 0.35 -0.75 4.18 3.24 1b4sA1 ILE 72 HB 0.14 0.04 0.08 -0.04 1.89 2.11 1b4sA1 ILE 72 HG12 0.39 -0.04 -0.04 -0.04 1.49 1.77 1b4sA1 ILE 72 HG13 0.13 0.04 0.07 -0.04 1.21 1.40 1b4sA1 ILE 72 HG23 0.15 -0.00 -0.12 -0.04 0.93 0.92 1b4sA1 ILE 72 HD13 0.09 -0.02 -0.01 -0.04 0.88 0.90 1b4sA1 THR 73 H -0.08 0.15 -0.95 -0.55 8.28 6.85 1b4sA1 THR 73 HA -0.05 0.22 0.75 -0.75 4.39 4.56 1b4sA1 THR 73 HB -0.04 -0.03 0.09 -0.04 4.32 4.30 1b4sA1 THR 73 HG23 -0.04 -0.08 -0.38 -0.04 1.22 0.67 1b4sA1 SER 74 H -0.12 0.48 -0.18 -0.55 8.46 8.10 1b4sA1 SER 74 HA -0.01 0.06 0.70 -0.75 4.49 4.48 1b4sA1 SER 74 HB2 0.05 -0.12 0.17 -0.04 3.95 4.00 1b4sA1 SER 74 HB3 0.04 0.08 0.13 -0.04 3.93 4.13 1b4sA1 GLY 75 H -0.07 0.30 -0.26 -0.55 8.43 7.86 1b4sA1 GLY 75 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1b4sA1 GLY 75 HA3 -0.01 0.04 0.42 -0.51 4.01 3.94 1b4sA1 PRO 76 HA 0.01 0.16 0.36 -0.51 4.44 4.46 1b4sA1 PRO 76 HB2 0.01 -0.03 -0.13 -0.04 2.28 2.08 1b4sA1 PRO 76 HB3 0.01 -0.01 -0.04 -0.04 2.02 1.94 1b4sA1 PRO 76 HG2 0.01 0.02 0.03 -0.04 2.03 2.05 1b4sA1 PRO 76 HG3 0.00 0.02 0.04 -0.04 2.03 2.06 1b4sA1 PRO 76 HD2 0.00 0.10 0.17 -0.04 3.68 3.91 1b4sA1 PRO 76 HD3 0.00 0.13 0.25 -0.04 3.65 3.99 1b4sA1 VAL 77 H 0.03 0.62 0.43 -0.55 8.24 8.77 1b4sA1 VAL 77 HA 0.00 0.25 0.74 -0.75 4.13 4.38 1b4sA1 VAL 77 HB 0.15 0.05 0.17 -0.04 2.12 2.44 1b4sA1 VAL 77 HG13 -0.01 -0.04 -0.23 -0.04 0.97 0.65 1b4sA1 VAL 77 HG23 0.03 0.01 -0.02 -0.04 0.95 0.94 1b4sA1 VAL 78 H -0.02 0.34 0.17 -0.55 8.24 8.17 1b4sA1 VAL 78 HA 0.01 0.34 1.22 -0.75 4.13 4.94 1b4sA1 VAL 78 HB 0.01 0.05 0.08 -0.04 2.12 2.22 1b4sA1 VAL 78 HG13 0.00 -0.01 -0.02 -0.04 0.97 0.90 1b4sA1 VAL 78 HG23 -0.00 -0.03 0.00 -0.04 0.95 0.88 1b4sA1 ALA 79 H -0.00 0.36 0.13 -0.55 8.40 8.34 1b4sA1 ALA 79 HA -0.39 0.16 0.94 -0.75 4.34 4.29 1b4sA1 ALA 79 HB3 -0.00 -0.00 0.02 -0.04 1.41 1.38 1b4sA1 MET 80 H -0.52 0.73 0.39 -0.55 8.47 8.53 1b4sA1 MET 80 HA -0.02 0.24 0.71 -0.75 4.52 4.70 1b4sA1 MET 80 HB2 -0.24 0.04 0.11 -0.04 2.15 2.01 1b4sA1 MET 80 HB3 -0.07 0.00 -0.25 -0.04 2.03 1.67 1b4sA1 MET 80 HG2 -0.24 0.06 -0.08 -0.04 2.63 2.33 1b4sA1 MET 80 HG3 0.02 -0.05 -0.25 -0.04 2.56 2.23 1b4sA1 MET 80 HE3 -0.06 0.02 -0.14 -0.04 2.10 1.87 1b4sA1 VAL 81 H -0.44 0.55 0.30 -0.55 8.24 8.10 1b4sA1 VAL 81 HA -0.21 0.26 0.98 -0.75 4.13 4.41 1b4sA1 VAL 81 HB -0.22 0.01 -0.02 -0.04 2.12 1.85 1b4sA1 VAL 81 HG13 -0.66 -0.03 -0.07 -0.04 0.97 0.17 1b4sA1 VAL 81 HG23 -0.13 0.03 -0.13 -0.04 0.95 0.68 1b4sA1 PHE 82 H -0.04 0.30 0.18 -0.55 8.34 8.23 1b4sA1 PHE 82 HA -0.09 0.24 0.88 -0.75 4.62 4.89 1b4sA1 PHE 82 HB2 -0.30 -0.06 -0.02 -0.04 3.15 2.73 1b4sA1 PHE 82 HB3 -0.11 0.05 -0.19 -0.04 3.06 2.77 1b4sA1 PHE 82 HD2 -0.11 -0.03 -0.48 -0.04 7.28 6.61 1b4sA1 PHE 82 HE2 -0.00 0.05 -0.16 -0.04 7.38 7.23 1b4sA1 PHE 82 HZ 0.08 0.01 -0.01 -0.04 7.32 7.36 1b4sA1 GLU 83 H 0.09 0.73 0.25 -0.55 8.60 9.13 1b4sA1 GLU 83 HA -0.03 0.31 1.13 -0.75 4.29 4.95 1b4sA1 GLU 83 HB2 -0.03 -0.05 -0.14 -0.04 2.09 1.83 1b4sA1 GLU 83 HB3 0.03 0.01 0.04 -0.04 1.99 2.03 1b4sA1 GLU 83 HG2 0.04 0.04 -0.35 -0.04 2.34 2.03 1b4sA1 GLU 83 HG3 -0.01 0.08 -0.58 -0.04 2.34 1.79 1b4sA1 GLY 84 H 0.03 0.76 0.16 -0.55 8.43 8.83 1b4sA1 GLY 84 HA2 0.26 0.14 0.35 -0.51 4.01 4.25 1b4sA1 GLY 84 HA3 0.61 0.17 0.54 -0.51 4.01 4.83 1b4sA1 LYS 85 H 0.42 0.21 0.17 -0.55 8.42 8.66 1b4sA1 LYS 85 HA 0.10 0.21 0.56 -0.75 4.32 4.45 1b4sA1 LYS 85 HB2 0.13 -0.05 0.05 -0.04 1.87 1.95 1b4sA1 LYS 85 HB3 0.52 0.08 0.14 -0.04 1.79 2.49 1b4sA1 LYS 85 HG2 0.19 0.02 -0.16 -0.04 1.46 1.47 1b4sA1 LYS 85 HG3 0.11 -0.01 -0.02 -0.04 1.46 1.50 1b4sA1 LYS 85 HD2 0.09 -0.04 -0.04 -0.04 1.69 1.66 1b4sA1 LYS 85 HD3 0.31 0.03 0.00 -0.04 1.68 1.98 1b4sA1 LYS 85 HE2 0.09 -0.01 -0.02 -0.04 2.99 3.00 1b4sA1 LYS 85 HE3 0.11 -0.02 -0.00 -0.04 2.99 3.04 1b4sA1 GLY 86 H 0.08 0.20 0.25 -0.55 8.43 8.40 1b4sA1 GLY 86 HA2 0.05 -0.05 0.33 -0.51 4.01 3.83 1b4sA1 GLY 86 HA3 0.12 0.11 0.32 -0.51 4.01 4.05 1b4sA1 VAL 87 H -0.06 0.48 -0.49 -0.55 8.24 7.62 1b4sA1 VAL 87 HA -0.76 0.09 0.10 -0.75 4.13 2.80 1b4sA1 VAL 87 HB -0.88 0.09 -0.29 -0.04 2.12 1.00 1b4sA1 VAL 87 HG13 -0.18 0.04 -0.22 -0.04 0.97 0.57 1b4sA1 VAL 87 HG23 -0.97 -0.01 -0.31 -0.04 0.95 -0.37 1b4sA1 VAL 88 H -0.09 0.10 -0.28 -0.55 8.24 7.42 1b4sA1 VAL 88 HA -0.07 0.06 0.15 -0.75 4.13 3.51 1b4sA1 VAL 88 HB -0.01 -0.06 -0.08 -0.04 2.12 1.93 1b4sA1 VAL 88 HG13 0.01 -0.04 -0.45 -0.04 0.97 0.46 1b4sA1 VAL 88 HG23 -0.03 -0.04 -0.10 -0.04 0.95 0.74 1b4sA1 ALA 89 H 0.01 0.09 -0.22 -0.55 8.40 7.73 1b4sA1 ALA 89 HA 0.03 0.12 0.56 -0.75 4.34 4.30 1b4sA1 ALA 89 HB3 0.04 0.02 0.06 -0.04 1.41 1.48 1b4sA1 SER 90 H 0.06 0.57 -0.08 -0.55 8.46 8.47 1b4sA1 SER 90 HA 0.12 0.04 0.40 -0.75 4.49 4.29 1b4sA1 SER 90 HB2 0.28 0.07 -0.00 -0.04 3.95 4.26 1b4sA1 SER 90 HB3 0.35 0.01 0.00 -0.04 3.93 4.25 1b4sA1 ALA 91 H 0.03 0.82 -0.05 -0.55 8.40 8.65 1b4sA1 ALA 91 HA 0.40 0.03 0.26 -0.75 4.34 4.27 1b4sA1 ALA 91 HB3 -0.08 0.01 -0.03 -0.04 1.41 1.27 1b4sA1 ARG 92 H 0.05 0.31 -0.43 -0.55 8.46 7.84 1b4sA1 ARG 92 HA 0.07 -0.00 0.35 -0.75 4.34 4.00 1b4sA1 ARG 92 HB2 0.05 0.11 0.14 -0.04 1.90 2.16 1b4sA1 ARG 92 HB3 0.05 -0.04 0.01 -0.04 1.80 1.78 1b4sA1 ARG 92 HG2 0.04 -0.12 -0.01 -0.04 1.67 1.54 1b4sA1 ARG 92 HG3 0.03 0.19 0.16 -0.04 1.67 2.01 1b4sA1 ARG 92 HD2 0.05 -0.11 0.09 -0.04 3.22 3.21 1b4sA1 ARG 92 HD3 0.05 -0.05 0.01 -0.04 3.22 3.19 1b4sA1 LEU 93 H 0.06 0.48 -0.14 -0.55 8.37 8.23 1b4sA1 LEU 93 HA 0.03 -0.00 0.45 -0.75 4.35 4.07 1b4sA1 LEU 93 HB2 0.05 0.06 0.18 -0.04 1.64 1.88 1b4sA1 LEU 93 HB3 0.05 0.14 0.14 -0.04 1.64 1.94 1b4sA1 LEU 93 HG 0.01 0.00 -0.06 -0.04 1.64 1.56 1b4sA1 LEU 93 HD13 0.02 -0.02 0.04 -0.04 0.93 0.93 1b4sA1 LEU 93 HD23 0.02 -0.01 -0.03 -0.04 0.89 0.83 1b4sA1 MET 94 H 0.08 0.56 -0.19 -0.55 8.47 8.37 1b4sA1 MET 94 HA -0.02 0.06 0.41 -0.75 4.52 4.22 1b4sA1 MET 94 HB2 0.07 0.09 0.06 -0.04 2.15 2.33 1b4sA1 MET 94 HB3 -0.17 -0.06 0.02 -0.04 2.03 1.79 1b4sA1 MET 94 HG2 -0.07 -0.00 -0.02 -0.04 2.63 2.49 1b4sA1 MET 94 HG3 0.04 0.07 -0.03 -0.04 2.56 2.60 1b4sA1 MET 94 HE3 -0.46 -0.00 -0.10 -0.04 2.10 1.50 1b4sA1 ILE 95 H 0.07 0.32 -0.49 -0.55 8.25 7.60 1b4sA1 ILE 95 HA 0.07 -0.09 0.58 -0.75 4.18 4.00 1b4sA1 ILE 95 HB 0.07 0.19 0.13 -0.04 1.89 2.24 1b4sA1 ILE 95 HG12 0.14 -0.10 -0.11 -0.04 1.49 1.38 1b4sA1 ILE 95 HG13 0.18 0.33 -0.05 -0.04 1.21 1.62 1b4sA1 ILE 95 HG23 0.07 -0.04 -0.26 -0.04 0.93 0.66 1b4sA1 ILE 95 HD13 0.07 -0.04 -0.29 -0.04 0.88 0.58 1b4sA1 GLY 96 H 0.03 0.59 0.04 -0.55 8.43 8.55 1b4sA1 GLY 96 HA2 0.01 0.06 0.28 -0.51 4.01 3.84 1b4sA1 GLY 96 HA3 0.01 0.03 0.88 -0.51 4.01 4.42 1b4sA1 VAL 97 H 0.01 0.19 0.07 -0.55 8.24 7.95 1b4sA1 VAL 97 HA 0.02 0.23 0.84 -0.75 4.13 4.46 1b4sA1 VAL 97 HB 0.00 -0.15 0.07 -0.04 2.12 2.01 1b4sA1 VAL 97 HG13 0.01 0.01 -0.15 -0.04 0.97 0.80 1b4sA1 VAL 97 HG23 -0.01 0.06 -0.22 -0.04 0.95 0.74 1b4sA1 THR 98 H 0.01 0.12 0.08 -0.55 8.28 7.95 1b4sA1 THR 98 HA -0.00 0.10 0.33 -0.75 4.39 4.06 1b4sA1 THR 98 HB -0.04 -0.05 0.04 -0.04 4.32 4.22 1b4sA1 THR 98 HG23 -0.11 0.00 -0.02 -0.04 1.22 1.05 1b4sA1 ASN 99 H -0.02 0.04 -0.26 -0.55 8.53 7.74 1b4sA1 ASN 99 HA -0.04 0.15 0.67 -0.75 4.76 4.78 1b4sA1 ASN 99 HB2 -0.04 0.01 0.02 -0.04 2.88 2.83 1b4sA1 ASN 99 HB3 -0.02 -0.02 0.05 -0.04 2.79 2.76 1b4sA1 ASN 99 HD21 -0.02 0.08 -0.07 -0.04 7.03 6.98 1b4sA1 ASN 99 HD22 -0.02 0.03 -0.06 -0.04 7.74 7.65 1b4sA1 PRO 100 HA -0.00 0.04 0.18 -0.51 4.44 4.15 1b4sA1 PRO 100 HB2 -0.01 0.13 -0.73 -0.04 2.28 1.63 1b4sA1 PRO 100 HB3 0.01 0.07 -0.03 -0.04 2.02 2.03 1b4sA1 PRO 100 HG2 -0.02 0.06 -0.24 -0.04 2.03 1.79 1b4sA1 PRO 100 HG3 -0.00 0.09 0.00 -0.04 2.03 2.08 1b4sA1 PRO 100 HD2 -0.03 0.01 -0.34 -0.04 3.68 3.27 1b4sA1 PRO 100 HD3 -0.04 0.17 0.05 -0.04 3.65 3.79 1b4sA1 LEU 101 H -0.02 0.05 -0.35 -0.55 8.37 7.49 1b4sA1 LEU 101 HA -0.02 0.21 0.33 -0.75 4.35 4.12 1b4sA1 LEU 101 HB2 -0.02 -0.13 0.00 -0.04 1.64 1.45 1b4sA1 LEU 101 HB3 -0.02 0.00 0.01 -0.04 1.64 1.60 1b4sA1 LEU 101 HG -0.02 0.15 0.14 -0.04 1.64 1.87 1b4sA1 LEU 101 HD13 -0.02 -0.05 0.05 -0.04 0.93 0.87 1b4sA1 LEU 101 HD23 -0.02 0.02 0.08 -0.04 0.89 0.93 1b4sA1 ALA 102 H -0.02 0.15 -0.54 -0.55 8.40 7.45 1b4sA1 ALA 102 HA -0.02 0.13 0.54 -0.75 4.34 4.24 1b4sA1 ALA 102 HB3 -0.01 -0.03 -0.01 -0.04 1.41 1.32 1b4sA1 SER 103 H -0.02 0.33 -0.35 -0.55 8.46 7.87 1b4sA1 SER 103 HA -0.01 -0.09 0.57 -0.75 4.49 4.20 1b4sA1 SER 103 HB2 -0.02 0.28 -0.07 -0.04 3.95 4.10 1b4sA1 SER 103 HB3 -0.02 -0.09 0.08 -0.04 3.93 3.87 1b4sA1 ALA 104 H -0.02 0.01 0.16 -0.55 8.40 8.00 1b4sA1 ALA 104 HA -0.03 0.17 0.43 -0.75 4.34 4.15 1b4sA1 ALA 104 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1b4sA1 PRO 105 HA -0.10 0.10 0.35 -0.51 4.44 4.29 1b4sA1 PRO 105 HB2 -0.06 -0.00 0.01 -0.04 2.28 2.18 1b4sA1 PRO 105 HB3 -0.06 0.09 0.10 -0.04 2.02 2.10 1b4sA1 PRO 105 HG2 -0.04 -0.02 0.12 -0.04 2.03 2.05 1b4sA1 PRO 105 HG3 -0.04 0.02 0.09 -0.04 2.03 2.06 1b4sA1 PRO 105 HD2 -0.03 0.02 0.23 -0.04 3.68 3.86 1b4sA1 PRO 105 HD3 -0.04 0.24 0.16 -0.04 3.65 3.96 1b4sA1 GLY 106 H -0.13 0.20 0.06 -0.55 8.43 8.01 1b4sA1 GLY 106 HA2 -0.09 -0.03 0.29 -0.51 4.01 3.67 1b4sA1 GLY 106 HA3 -0.07 0.17 0.73 -0.51 4.01 4.33 1b4sA1 SER 107 H -0.08 0.40 -0.26 -0.55 8.46 7.97 1b4sA1 SER 107 HA -0.05 0.27 0.70 -0.75 4.49 4.66 1b4sA1 SER 107 HB2 -0.01 0.04 -0.49 -0.04 3.95 3.45 1b4sA1 SER 107 HB3 -0.03 0.02 -0.08 -0.04 3.93 3.80 1b4sA1 ILE 108 H -0.00 0.67 0.31 -0.55 8.25 8.69 1b4sA1 ILE 108 HA 0.08 0.04 0.37 -0.75 4.18 3.92 1b4sA1 ILE 108 HB 0.09 0.02 0.22 -0.04 1.89 2.18 1b4sA1 ILE 108 HG12 0.11 -0.03 -0.01 -0.04 1.49 1.52 1b4sA1 ILE 108 HG13 -0.01 0.20 0.10 -0.04 1.21 1.46 1b4sA1 ILE 108 HG23 0.23 -0.02 -0.14 -0.04 0.93 0.96 1b4sA1 ILE 108 HD13 0.04 -0.02 -0.08 -0.04 0.88 0.78 1b4sA1 ARG 109 H 0.04 0.68 0.13 -0.55 8.46 8.76 1b4sA1 ARG 109 HA 0.08 -0.02 0.42 -0.75 4.34 4.06 1b4sA1 ARG 109 HB2 0.02 0.05 0.16 -0.04 1.90 2.09 1b4sA1 ARG 109 HB3 0.02 -0.11 0.04 -0.04 1.80 1.70 1b4sA1 ARG 109 HG2 0.06 0.06 0.06 -0.04 1.67 1.81 1b4sA1 ARG 109 HG3 0.07 -0.03 0.07 -0.04 1.67 1.74 1b4sA1 ARG 109 HD2 0.03 -0.01 -0.21 -0.04 3.22 3.00 1b4sA1 ARG 109 HD3 0.02 -0.02 -0.07 -0.04 3.22 3.11 1b4sA1 GLY 110 H -0.04 0.07 -0.42 -0.55 8.43 7.49 1b4sA1 GLY 110 HA2 -0.05 0.31 0.26 -0.51 4.01 4.02 1b4sA1 GLY 110 HA3 -0.07 0.21 -0.15 -0.51 4.01 3.49 1b4sA1 ASP 111 H -0.24 0.34 -0.42 -0.55 8.40 7.53 1b4sA1 ASP 111 HA -0.28 0.11 0.73 -0.75 4.63 4.45 1b4sA1 ASP 111 HB2 -1.09 0.11 0.05 -0.04 2.71 1.74 1b4sA1 ASP 111 HB3 -1.07 -0.06 0.00 -0.04 2.70 1.53 1b4sA1 PHE 112 H -0.10 0.26 -0.04 -0.55 8.34 7.90 1b4sA1 PHE 112 HA -0.00 0.27 1.17 -0.75 4.62 5.30 1b4sA1 PHE 112 HB2 0.01 -0.01 -0.02 -0.04 3.15 3.09 1b4sA1 PHE 112 HB3 0.00 -0.07 0.08 -0.04 3.06 3.03 1b4sA1 PHE 112 HD2 -0.00 0.05 -0.04 -0.04 7.28 7.25 1b4sA1 PHE 112 HE2 -0.01 -0.02 -0.07 -0.04 7.38 7.24 1b4sA1 PHE 112 HZ -0.02 -0.03 -0.06 -0.04 7.32 7.17 1b4sA1 GLY 113 H 0.04 0.64 0.12 -0.55 8.43 8.68 1b4sA1 GLY 113 HA2 0.05 0.15 1.02 -0.51 4.01 4.72 1b4sA1 GLY 113 HA3 0.04 -0.04 0.31 -0.51 4.01 3.81 1b4sA1 VAL 114 H -0.00 -0.03 0.23 -0.55 8.24 7.88 1b4sA1 VAL 114 HA -0.01 0.22 0.80 -0.75 4.13 4.38 1b4sA1 VAL 114 HB -0.01 -0.04 0.04 -0.04 2.12 2.07 1b4sA1 VAL 114 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.81 1b4sA1 VAL 114 HG23 0.00 0.03 -0.25 -0.04 0.95 0.69 1b4sA1 ASP 115 H -0.03 0.09 0.22 -0.55 8.40 8.12 1b4sA1 ASP 115 HA -0.05 0.20 0.85 -0.75 4.63 4.88 1b4sA1 ASP 115 HB2 -0.06 0.09 0.07 -0.04 2.71 2.78 1b4sA1 ASP 115 HB3 -0.09 -0.10 0.04 -0.04 2.70 2.51 1b4sA1 VAL 116 H -0.07 0.17 0.18 -0.55 8.24 7.97 1b4sA1 VAL 116 HA -0.07 0.26 0.52 -0.75 4.13 4.09 1b4sA1 VAL 116 HB -0.12 -0.04 0.08 -0.04 2.12 1.99 1b4sA1 VAL 116 HG13 -0.17 0.04 -0.10 -0.04 0.97 0.70 1b4sA1 VAL 116 HG23 -0.07 -0.00 0.06 -0.04 0.95 0.89 1b4sA1 GLY 117 H -0.12 0.05 -0.06 -0.55 8.43 7.76 1b4sA1 GLY 117 HA2 -0.15 0.13 0.45 -0.51 4.01 3.93 1b4sA1 GLY 117 HA3 -0.17 0.03 0.27 -0.51 4.01 3.63 1b4sA1 ARG 118 H -0.14 0.09 -0.80 -0.55 8.46 7.06 1b4sA1 ARG 118 HA -0.38 0.16 0.77 -0.75 4.34 4.14 1b4sA1 ARG 118 HB2 -0.11 -0.09 0.16 -0.04 1.90 1.82 1b4sA1 ARG 118 HB3 -0.12 0.03 0.16 -0.04 1.80 1.83 1b4sA1 ARG 118 HG2 -0.28 -0.11 -0.36 -0.04 1.67 0.87 1b4sA1 ARG 118 HG3 -0.15 0.02 -0.04 -0.04 1.67 1.47 1b4sA1 ARG 118 HD2 -0.18 0.02 -0.01 -0.04 3.22 3.01 1b4sA1 ARG 118 HD3 -0.68 0.03 -0.01 -0.04 3.22 2.53 1b4sA1 ASN 119 H -0.02 0.25 -0.30 -0.55 8.53 7.91 1b4sA1 ASN 119 HA 0.02 0.25 1.01 -0.75 4.76 5.28 1b4sA1 ASN 119 HB2 0.03 0.00 0.24 -0.04 2.88 3.11 1b4sA1 ASN 119 HB3 -0.02 0.08 0.17 -0.04 2.79 2.99 1b4sA1 ASN 119 HD21 0.02 -0.13 0.08 -0.04 7.03 6.97 1b4sA1 ASN 119 HD22 -0.00 0.28 0.21 -0.04 7.74 8.18 1b4sA1 ILE 120 H 0.07 0.11 -0.55 -0.55 8.25 7.33 1b4sA1 ILE 120 HA 0.10 -0.16 0.30 -0.75 4.18 3.67 1b4sA1 ILE 120 HB 0.11 0.17 -0.18 -0.04 1.89 1.95 1b4sA1 ILE 120 HG12 0.12 0.08 -0.18 -0.04 1.49 1.47 1b4sA1 ILE 120 HG13 0.07 -0.06 -0.11 -0.04 1.21 1.07 1b4sA1 ILE 120 HG23 0.05 -0.02 -0.14 -0.04 0.93 0.78 1b4sA1 ILE 120 HD13 0.09 0.02 -0.28 -0.04 0.88 0.66 1b4sA1 ILE 121 H 0.10 1.02 0.20 -0.55 8.25 9.02 1b4sA1 ILE 121 HA 0.07 0.12 1.03 -0.75 4.18 4.64 1b4sA1 ILE 121 HB 0.08 -0.03 -0.27 -0.04 1.89 1.62 1b4sA1 ILE 121 HG12 0.03 0.07 -0.17 -0.04 1.49 1.38 1b4sA1 ILE 121 HG13 0.01 -0.04 -0.19 -0.04 1.21 0.95 1b4sA1 ILE 121 HG23 0.10 0.02 -0.07 -0.04 0.93 0.94 1b4sA1 ILE 121 HD13 0.11 -0.01 -0.14 -0.04 0.88 0.80 1b4sA1 GLY 122 H 0.03 0.55 0.34 -0.55 8.43 8.80 1b4sA1 GLY 122 HA2 0.15 0.20 0.90 -0.51 4.01 4.75 1b4sA1 GLY 122 HA3 0.20 0.01 0.28 -0.51 4.01 3.98 1b4sA1 GLY 123 H 0.14 0.29 0.16 -0.55 8.43 8.48 1b4sA1 GLY 123 HA2 0.02 0.34 0.83 -0.51 4.01 4.70 1b4sA1 GLY 123 HA3 0.02 0.04 0.28 -0.51 4.01 3.84 1b4sA1 SER 124 H 0.09 0.36 0.27 -0.55 8.46 8.64 1b4sA1 SER 124 HA 0.11 0.05 0.47 -0.75 4.49 4.37 1b4sA1 SER 124 HB2 0.06 -0.01 0.18 -0.04 3.95 4.14 1b4sA1 SER 124 HB3 0.07 -0.08 0.08 -0.04 3.93 3.96 1b4sA1 ASP 125 H 0.07 0.10 0.21 -0.55 8.40 8.23 1b4sA1 ASP 125 HA 0.05 0.31 0.85 -0.75 4.63 5.09 1b4sA1 ASP 125 HB2 0.06 0.02 0.18 -0.04 2.71 2.92 1b4sA1 ASP 125 HB3 0.08 0.09 0.09 -0.04 2.70 2.92 1b4sA1 SER 126 H 0.04 0.12 -0.02 -0.55 8.46 8.05 1b4sA1 SER 126 HA 0.02 0.20 0.46 -0.75 4.49 4.43 1b4sA1 SER 126 HB2 0.02 -0.01 0.17 -0.04 3.95 4.08 1b4sA1 SER 126 HB3 0.03 0.28 -0.11 -0.04 3.93 4.09 1b4sA1 VAL 127 H 0.01 0.27 0.17 -0.55 8.24 8.14 1b4sA1 VAL 127 HA 0.01 0.15 0.52 -0.75 4.13 4.05 1b4sA1 VAL 127 HB 0.01 0.01 0.18 -0.04 2.12 2.27 1b4sA1 VAL 127 HG13 0.00 0.04 -0.04 -0.04 0.97 0.93 1b4sA1 VAL 127 HG23 0.00 0.02 0.09 -0.04 0.95 1.03 1b4sA1 GLU 128 H 0.01 0.08 -0.13 -0.55 8.60 8.01 1b4sA1 GLU 128 HA 0.01 0.16 0.45 -0.75 4.29 4.15 1b4sA1 GLU 128 HB2 0.01 -0.01 -0.00 -0.04 2.09 2.04 1b4sA1 GLU 128 HB3 0.01 0.10 0.03 -0.04 1.99 2.08 1b4sA1 GLU 128 HG2 0.01 0.10 0.02 -0.04 2.34 2.43 1b4sA1 GLU 128 HG3 0.01 -0.09 0.05 -0.04 2.34 2.27 1b4sA1 SER 129 H 0.02 -0.00 -0.23 -0.55 8.46 7.70 1b4sA1 SER 129 HA 0.01 0.16 0.50 -0.75 4.49 4.40 1b4sA1 SER 129 HB2 0.04 -0.14 0.21 -0.04 3.95 4.02 1b4sA1 SER 129 HB3 0.03 0.08 0.10 -0.04 3.93 4.09 1b4sA1 ALA 130 H 0.03 0.64 -0.02 -0.55 8.40 8.51 1b4sA1 ALA 130 HA 0.09 -0.06 0.45 -0.75 4.34 4.07 1b4sA1 ALA 130 HB3 0.03 0.03 0.19 -0.04 1.41 1.62 1b4sA1 ASN 131 H 0.03 0.57 -0.05 -0.55 8.53 8.52 1b4sA1 ASN 131 HA 0.03 0.03 0.34 -0.75 4.76 4.41 1b4sA1 ASN 131 HB2 0.02 0.05 0.15 -0.04 2.88 3.06 1b4sA1 ASN 131 HB3 0.02 0.00 0.05 -0.04 2.79 2.81 1b4sA1 ASN 131 HD21 0.00 -0.07 0.02 -0.04 7.03 6.94 1b4sA1 ASN 131 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.65 1b4sA1 ARG 132 H 0.02 0.29 -0.46 -0.55 8.46 7.76 1b4sA1 ARG 132 HA 0.02 0.11 0.57 -0.75 4.34 4.29 1b4sA1 ARG 132 HB2 0.00 -0.02 0.06 -0.04 1.90 1.90 1b4sA1 ARG 132 HB3 0.01 0.10 0.12 -0.04 1.80 1.99 1b4sA1 ARG 132 HG2 0.00 0.11 0.18 -0.04 1.67 1.93 1b4sA1 ARG 132 HG3 0.01 0.03 -0.42 -0.04 1.67 1.24 1b4sA1 ARG 132 HD2 -0.01 -0.04 -0.01 -0.04 3.22 3.12 1b4sA1 ARG 132 HD3 -0.03 -0.01 0.00 -0.04 3.22 3.14 1b4sA1 GLU 133 H 0.04 0.51 0.06 -0.55 8.60 8.66 1b4sA1 GLU 133 HA 0.09 0.09 0.57 -0.75 4.29 4.29 1b4sA1 GLU 133 HB2 0.04 0.01 0.17 -0.04 2.09 2.27 1b4sA1 GLU 133 HB3 -0.45 -0.03 -0.03 -0.04 1.99 1.44 1b4sA1 GLU 133 HG2 0.10 0.02 0.04 -0.04 2.34 2.45 1b4sA1 GLU 133 HG3 -0.01 0.04 0.06 -0.04 2.34 2.39 1b4sA1 ILE 134 H 0.08 0.77 -0.03 -0.55 8.25 8.52 1b4sA1 ILE 134 HA 0.30 0.02 0.36 -0.75 4.18 4.11 1b4sA1 ILE 134 HB 0.08 0.07 -0.03 -0.04 1.89 1.96 1b4sA1 ILE 134 HG12 0.13 -0.01 -0.21 -0.04 1.49 1.36 1b4sA1 ILE 134 HG13 0.15 0.10 -0.07 -0.04 1.21 1.34 1b4sA1 ILE 134 HG23 0.05 0.01 -0.25 -0.04 0.93 0.69 1b4sA1 ILE 134 HD13 0.03 -0.05 -0.47 -0.04 0.88 0.35 1b4sA1 ALA 135 H 0.08 0.26 -0.36 -0.55 8.40 7.84 1b4sA1 ALA 135 HA 0.10 0.20 0.54 -0.75 4.34 4.42 1b4sA1 ALA 135 HB3 0.04 0.01 0.10 -0.04 1.41 1.51 1b4sA1 LEU 136 H 0.10 0.01 -0.70 -0.55 8.37 7.23 1b4sA1 LEU 136 HA -0.05 0.03 0.50 -0.75 4.35 4.09 1b4sA1 LEU 136 HB2 0.04 0.40 0.33 -0.04 1.64 2.37 1b4sA1 LEU 136 HB3 0.15 0.08 0.16 -0.04 1.64 2.00 1b4sA1 LEU 136 HG -0.03 -0.01 -0.08 -0.04 1.64 1.48 1b4sA1 LEU 136 HD13 -0.27 -0.03 -0.05 -0.04 0.93 0.54 1b4sA1 LEU 136 HD23 -0.14 -0.03 0.00 -0.04 0.89 0.69 1b4sA1 TRP 137 H 0.34 0.41 -0.09 -0.55 7.97 8.09 1b4sA1 TRP 137 HA -0.17 0.14 0.74 -0.75 4.62 4.57 1b4sA1 TRP 137 HB2 0.04 0.03 -0.05 -0.04 3.23 3.21 1b4sA1 TRP 137 HB3 -0.23 -0.06 -0.00 -0.04 3.23 2.89 1b4sA1 TRP 137 HD1 -0.54 0.45 0.13 -0.04 7.22 7.22 1b4sA1 TRP 137 HE1 -0.26 -0.04 -0.04 -0.04 10.20 9.82 1b4sA1 TRP 137 HE3 -0.08 0.00 -0.06 -0.04 7.59 7.41 1b4sA1 TRP 137 HZ2 -1.09 -0.02 -0.11 -0.04 7.44 6.18 1b4sA1 TRP 137 HZ3 -0.06 0.03 -0.08 -0.04 7.13 6.98 1b4sA1 TRP 137 HH2 -0.17 0.04 -0.09 -0.04 7.19 6.93 1b4sA1 PHE 138 H 0.32 0.39 -0.20 -0.55 8.34 8.29 1b4sA1 PHE 138 HA 0.10 0.12 0.92 -0.75 4.62 5.01 1b4sA1 PHE 138 HB2 0.10 0.20 -0.03 -0.04 3.15 3.37 1b4sA1 PHE 138 HB3 0.06 0.04 -0.21 -0.04 3.06 2.91 1b4sA1 PHE 138 HD2 0.16 0.01 -0.17 -0.04 7.28 7.24 1b4sA1 PHE 138 HE2 0.13 -0.05 -0.32 -0.04 7.38 7.10 1b4sA1 PHE 138 HZ -0.01 0.20 -0.58 -0.04 7.32 6.89 1b4sA1 LYS 139 H 0.15 0.11 0.10 -0.55 8.42 8.23 1b4sA1 LYS 139 HA 0.07 0.22 0.60 -0.75 4.32 4.45 1b4sA1 LYS 139 HB2 0.07 -0.06 0.07 -0.04 1.87 1.91 1b4sA1 LYS 139 HB3 0.04 -0.02 0.07 -0.04 1.79 1.84 1b4sA1 LYS 139 HG2 0.02 0.07 -0.04 -0.04 1.46 1.47 1b4sA1 LYS 139 HG3 0.02 0.02 -0.07 -0.04 1.46 1.38 1b4sA1 LYS 139 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 1b4sA1 LYS 139 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1b4sA1 LYS 139 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1b4sA1 LYS 139 HE3 -0.02 0.02 -0.04 -0.04 2.99 2.92 1b4sA1 PRO 140 HA 0.05 0.12 0.35 -0.51 4.44 4.45 1b4sA1 PRO 140 HB2 0.03 -0.02 0.05 -0.04 2.28 2.29 1b4sA1 PRO 140 HB3 0.02 0.06 0.07 -0.04 2.02 2.13 1b4sA1 PRO 140 HG2 0.02 0.03 0.09 -0.04 2.03 2.13 1b4sA1 PRO 140 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1b4sA1 PRO 140 HD2 0.04 0.05 0.20 -0.04 3.68 3.93 1b4sA1 PRO 140 HD3 0.05 0.25 0.27 -0.04 3.65 4.18 1b4sA1 GLU 141 H 0.04 0.06 -0.33 -0.55 8.60 7.83 1b4sA1 GLU 141 HA 0.02 0.16 0.45 -0.75 4.29 4.17 1b4sA1 GLU 141 HB2 0.02 0.03 0.08 -0.04 2.09 2.18 1b4sA1 GLU 141 HB3 0.02 -0.02 0.05 -0.04 1.99 2.00 1b4sA1 GLU 141 HG2 0.04 0.05 -0.23 -0.04 2.34 2.16 1b4sA1 GLU 141 HG3 0.03 0.01 -0.07 -0.04 2.34 2.26 1b4sA1 GLU 142 H 0.09 0.56 -0.36 -0.55 8.60 8.35 1b4sA1 GLU 142 HA 0.09 0.12 0.74 -0.75 4.29 4.48 1b4sA1 GLU 142 HB2 0.32 0.11 0.09 -0.04 2.09 2.57 1b4sA1 GLU 142 HB3 0.33 -0.04 0.13 -0.04 1.99 2.37 1b4sA1 GLU 142 HG2 0.09 0.04 -0.02 -0.04 2.34 2.41 1b4sA1 GLU 142 HG3 0.09 -0.11 -0.03 -0.04 2.34 2.25 1b4sA1 LEU 143 H 0.04 0.31 -0.28 -0.55 8.37 7.89 1b4sA1 LEU 143 HA -0.10 0.39 0.97 -0.75 4.35 4.86 1b4sA1 LEU 143 HB2 -0.02 0.05 0.00 -0.04 1.64 1.63 1b4sA1 LEU 143 HB3 -0.10 -0.02 -0.08 -0.04 1.64 1.40 1b4sA1 LEU 143 HG 0.06 -0.04 -0.29 -0.04 1.64 1.33 1b4sA1 LEU 143 HD13 0.04 -0.01 -0.24 -0.04 0.93 0.68 1b4sA1 LEU 143 HD23 -0.38 -0.00 -0.25 -0.04 0.89 0.22 1b4sA1 LEU 144 H -0.07 0.51 0.26 -0.55 8.37 8.52 1b4sA1 LEU 144 HA -0.02 -0.01 0.34 -0.75 4.35 3.91 1b4sA1 LEU 144 HB2 -0.05 -0.02 -0.02 -0.04 1.64 1.51 1b4sA1 LEU 144 HB3 -0.02 -0.05 -0.14 -0.04 1.64 1.38 1b4sA1 LEU 144 HG -0.06 0.13 0.08 -0.04 1.64 1.75 1b4sA1 LEU 144 HD13 -0.04 0.02 0.02 -0.04 0.93 0.89 1b4sA1 LEU 144 HD23 -0.02 -0.01 0.00 -0.04 0.89 0.82 1b4sA1 THR 145 H -0.01 -0.04 0.18 -0.55 8.28 7.87 1b4sA1 THR 145 HA -0.01 0.19 0.70 -0.75 4.39 4.51 1b4sA1 THR 145 HB -0.00 -0.02 0.05 -0.04 4.32 4.31 1b4sA1 THR 145 HG23 -0.00 0.03 -0.03 -0.04 1.22 1.17 1b4sA1 GLU 146 H -0.01 -0.05 0.09 -0.55 8.60 8.09 1b4sA1 GLU 146 HA -0.00 0.14 0.59 -0.75 4.29 4.27 1b4sA1 GLU 146 HB2 -0.00 -0.02 0.22 -0.04 2.09 2.25 1b4sA1 GLU 146 HB3 0.00 0.05 0.04 -0.04 1.99 2.04 1b4sA1 GLU 146 HG2 -0.00 -0.08 0.03 -0.04 2.34 2.25 1b4sA1 GLU 146 HG3 0.00 0.02 0.03 -0.04 2.34 2.35 1b4sA1 VAL 147 H -0.00 0.31 0.06 -0.55 8.24 8.07 1b4sA1 VAL 147 HA 0.01 0.18 0.91 -0.75 4.13 4.47 1b4sA1 VAL 147 HB 0.00 0.02 0.01 -0.04 2.12 2.11 1b4sA1 VAL 147 HG13 0.04 -0.01 -0.22 -0.04 0.97 0.73 1b4sA1 VAL 147 HG23 -0.01 -0.00 -0.27 -0.04 0.95 0.62 1b4sA1 LYS 148 H 0.03 0.25 -0.05 -0.55 8.42 8.10 1b4sA1 LYS 148 HA 0.05 0.13 0.48 -0.75 4.32 4.23 1b4sA1 LYS 148 HB2 0.03 0.06 0.05 -0.04 1.87 1.97 1b4sA1 LYS 148 HB3 0.02 0.05 0.09 -0.04 1.79 1.91 1b4sA1 LYS 148 HG2 0.02 -0.02 -0.11 -0.04 1.46 1.31 1b4sA1 LYS 148 HG3 0.02 -0.06 -0.33 -0.04 1.46 1.05 1b4sA1 LYS 148 HD2 0.02 0.00 0.11 -0.04 1.69 1.79 1b4sA1 LYS 148 HD3 0.02 0.00 -0.02 -0.04 1.68 1.65 1b4sA1 LYS 148 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.90 1b4sA1 LYS 148 HE3 0.01 0.04 -0.03 -0.04 2.99 2.97 1b4sA1 PRO 149 HA 0.08 0.09 0.60 -0.51 4.44 4.71 1b4sA1 PRO 149 HB2 0.14 0.10 0.10 -0.04 2.28 2.57 1b4sA1 PRO 149 HB3 0.20 0.04 0.08 -0.04 2.02 2.30 1b4sA1 PRO 149 HG2 0.29 0.05 -0.07 -0.04 2.03 2.26 1b4sA1 PRO 149 HG3 0.45 0.02 0.03 -0.04 2.03 2.49 1b4sA1 PRO 149 HD2 0.09 0.11 0.11 -0.04 3.68 3.95 1b4sA1 PRO 149 HD3 0.11 0.11 -0.11 -0.04 3.65 3.73 1b4sA1 ASN 150 H 0.03 0.15 0.11 -0.55 8.53 8.27 1b4sA1 ASN 150 HA 0.02 0.11 0.44 -0.75 4.76 4.58 1b4sA1 ASN 150 HB2 -0.01 0.07 0.15 -0.04 2.88 3.06 1b4sA1 ASN 150 HB3 -0.04 0.00 0.11 -0.04 2.79 2.82 1b4sA1 ASN 150 HD21 -0.01 -0.00 0.03 -0.04 7.03 7.01 1b4sA1 ASN 150 HD22 0.00 0.03 0.06 -0.04 7.74 7.78 1b4sA1 PRO 151 HA 0.06 0.12 0.54 -0.51 4.44 4.66 1b4sA1 PRO 151 HB2 0.02 0.03 0.09 -0.04 2.28 2.38 1b4sA1 PRO 151 HB3 0.03 0.05 0.15 -0.04 2.02 2.21 1b4sA1 PRO 151 HG2 0.01 0.01 0.03 -0.04 2.03 2.04 1b4sA1 PRO 151 HG3 0.01 0.04 0.08 -0.04 2.03 2.12 1b4sA1 PRO 151 HD2 0.01 0.03 0.26 -0.04 3.68 3.94 1b4sA1 PRO 151 HD3 0.03 0.23 0.21 -0.04 3.65 4.07 1b4sA1 ASN 152 H -0.01 0.03 -0.52 -0.55 8.53 7.49 1b4sA1 ASN 152 HA -0.02 0.17 0.54 -0.75 4.76 4.70 1b4sA1 ASN 152 HB2 -0.04 0.01 -0.02 -0.04 2.88 2.79 1b4sA1 ASN 152 HB3 -0.03 0.02 0.10 -0.04 2.79 2.84 1b4sA1 ASN 152 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.99 1b4sA1 ASN 152 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.68 1b4sA1 LEU 153 H -0.07 0.32 -0.46 -0.55 8.37 7.61 1b4sA1 LEU 153 HA -0.23 0.16 0.70 -0.75 4.35 4.22 1b4sA1 LEU 153 HB2 -0.27 0.17 0.10 -0.04 1.64 1.60 1b4sA1 LEU 153 HB3 -0.83 -0.03 -0.00 -0.04 1.64 0.74 1b4sA1 LEU 153 HG -0.12 -0.16 0.02 -0.04 1.64 1.34 1b4sA1 LEU 153 HD13 -0.09 0.02 0.12 -0.04 0.93 0.94 1b4sA1 LEU 153 HD23 -0.22 0.03 0.02 -0.04 0.89 0.68 1b4sA1 TYR 154 H 0.02 0.20 -0.06 -0.55 8.29 7.89 1b4sA1 TYR 154 HA 0.00 0.15 0.94 -0.75 4.56 4.90 1b4sA1 TYR 154 HB2 0.01 0.06 0.04 -0.04 3.06 3.13 1b4sA1 TYR 154 HB3 0.02 -0.09 -0.02 -0.04 2.98 2.85 1b4sA1 TYR 154 HD2 0.02 0.02 0.01 -0.04 7.15 7.16 1b4sA1 TYR 154 HE2 0.06 0.01 0.05 -0.04 6.85 6.94 1b4sA1 GLU 155 H 0.15 0.12 0.04 -0.55 8.60 8.36 1b4sA1 GLU 155 HA 0.05 0.20 0.36 -0.75 4.29 4.14 1b4sA1 GLU 155 HB2 0.04 0.05 0.02 -0.04 2.09 2.16 1b4sA1 GLU 155 HB3 0.06 -0.02 0.09 -0.04 1.99 2.08 1b4sA1 GLU 155 HG2 0.03 -0.02 0.04 -0.04 2.34 2.35 1b4sA1 GLU 155 HG3 0.03 0.04 0.04 -0.04 2.34 2.40