============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TYR 5 0.840 -1.553 3.629 -4.089 -99.200 -91.000 TYR 10 0.840 -15.002 0.095 6.306 -99.200 -91.000 TYR 14 0.840 -0.743 0.830 6.864 -99.200 -91.000 PHE 17 1.000 5.317 11.759 3.568 -99.200 -91.000 TYR 21 0.840 6.996 2.485 8.747 -99.200 -91.000 TYR 35 0.840 7.509 1.883 -5.010 -99.200 -91.000 TRP 38 1.040 5.994 8.298 -4.801 -99.200 -91.000 TRP6 38 1.020 7.482 8.450 -2.987 -99.200 -91.000 TYR 42 0.840 -6.525 5.608 -5.631 -99.200 -91.000 TRP 47 1.040 2.953 -1.477 -5.943 -99.200 -91.000 TRP6 47 1.020 1.130 -0.778 -7.255 -99.200 -91.000 TYR 49 0.840 7.344 -3.567 -5.269 -99.200 -91.000 HIS 64 0.900 -14.134 3.152 1.444 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lqqA4 VAL 1 HA -0.02 0.08 -0.02 -0.75 4.13 3.42 1lqqA4 VAL 1 HB 0.00 -0.06 -0.40 -0.04 2.12 1.62 1lqqA4 VAL 1 HG13 0.00 -0.03 -0.13 -0.04 0.97 0.77 1lqqA4 VAL 1 HG23 0.01 -0.04 -0.15 -0.04 0.95 0.73 1lqqA4 ARG 2 H -0.03 0.65 0.15 -0.55 8.46 8.67 1lqqA4 ARG 2 HA -0.02 0.11 0.60 -0.75 4.34 4.28 1lqqA4 ARG 2 HB2 -0.09 -0.04 0.04 -0.04 1.90 1.77 1lqqA4 ARG 2 HB3 -0.05 0.13 -0.12 -0.04 1.80 1.72 1lqqA4 ARG 2 HG2 -0.13 -0.11 -0.26 -0.04 1.67 1.13 1lqqA4 ARG 2 HG3 -0.12 -0.07 -0.18 -0.04 1.67 1.26 1lqqA4 ARG 2 HD2 -0.05 0.01 -0.32 -0.04 3.22 2.82 1lqqA4 ARG 2 HD3 -0.05 0.35 -0.12 -0.04 3.22 3.35 1lqqA4 ASP 3 H -0.06 0.33 0.19 -0.55 8.40 8.31 1lqqA4 ASP 3 HA -0.24 0.31 0.99 -0.75 4.63 4.94 1lqqA4 ASP 3 HB2 0.19 0.03 0.18 -0.04 2.71 3.07 1lqqA4 ASP 3 HB3 0.50 0.03 0.09 -0.04 2.70 3.28 1lqqA4 ALA 4 H -1.33 0.49 0.26 -0.55 8.40 7.28 1lqqA4 ALA 4 HA -1.65 0.06 0.37 -0.75 4.34 2.37 1lqqA4 ALA 4 HB3 -0.35 0.06 -0.09 -0.04 1.41 1.00 1lqqA4 TYR 5 H -0.20 0.20 0.09 -0.55 8.29 7.84 1lqqA4 TYR 5 HA -0.11 0.15 0.62 -0.75 4.56 4.47 1lqqA4 TYR 5 HB2 -0.05 0.13 0.21 -0.04 3.06 3.32 1lqqA4 TYR 5 HB3 -0.06 0.02 0.00 -0.04 2.98 2.91 1lqqA4 TYR 5 HD2 0.26 -0.02 -0.15 -0.04 7.15 7.19 1lqqA4 TYR 5 HE2 0.30 0.08 -0.25 -0.04 6.85 6.94 1lqqA4 ILE 6 H -0.11 0.61 0.44 -0.55 8.25 8.64 1lqqA4 ILE 6 HA -0.07 0.04 0.41 -0.75 4.18 3.80 1lqqA4 ILE 6 HB -0.07 -0.02 0.08 -0.04 1.89 1.83 1lqqA4 ILE 6 HG12 0.11 0.03 -0.10 -0.04 1.49 1.49 1lqqA4 ILE 6 HG13 0.02 -0.00 -0.01 -0.04 1.21 1.18 1lqqA4 ILE 6 HG23 0.03 0.03 0.08 -0.04 0.93 1.03 1lqqA4 ILE 6 HD13 -0.03 -0.00 -0.05 -0.04 0.88 0.76 1lqqA4 ALA 7 H -0.03 0.14 0.06 -0.55 8.40 8.03 1lqqA4 ALA 7 HA -0.07 0.28 0.52 -0.75 4.34 4.32 1lqqA4 ALA 7 HB3 -0.06 -0.08 -0.02 -0.04 1.41 1.20 1lqqA4 LYS 8 H -0.11 -0.11 0.17 -0.55 8.42 7.81 1lqqA4 LYS 8 HA -0.05 0.23 0.81 -0.75 4.32 4.56 1lqqA4 LYS 8 HB2 -0.37 0.09 -0.26 -0.04 1.87 1.29 1lqqA4 LYS 8 HB3 -0.18 -0.23 0.09 -0.04 1.79 1.43 1lqqA4 LYS 8 HG2 -0.19 0.05 -0.04 -0.04 1.46 1.24 1lqqA4 LYS 8 HG3 -1.32 0.01 -0.17 -0.04 1.46 -0.06 1lqqA4 LYS 8 HD2 -0.14 -0.03 -0.09 -0.04 1.69 1.39 1lqqA4 LYS 8 HD3 -0.17 0.01 -0.08 -0.04 1.68 1.41 1lqqA4 LYS 8 HE2 -0.39 0.02 -0.09 -0.04 2.99 2.50 1lqqA4 LYS 8 HE3 -0.29 -0.04 -0.12 -0.04 2.99 2.49 1lqqA4 ASN 9 H -0.08 -0.12 0.17 -0.55 8.53 7.95 1lqqA4 ASN 9 HA -0.05 0.29 0.84 -0.75 4.76 5.09 1lqqA4 ASN 9 HB2 0.00 -0.02 -0.12 -0.04 2.88 2.70 1lqqA4 ASN 9 HB3 0.10 -0.02 -0.01 -0.04 2.79 2.82 1lqqA4 ASN 9 HD21 -0.05 -0.01 0.11 -0.04 7.03 7.05 1lqqA4 ASN 9 HD22 0.02 0.01 0.04 -0.04 7.74 7.77 1lqqA4 TYR 10 H 0.02 -0.04 0.10 -0.55 8.29 7.82 1lqqA4 TYR 10 HA 0.01 0.29 0.75 -0.75 4.56 4.86 1lqqA4 TYR 10 HB2 -0.01 -0.08 0.05 -0.04 3.06 2.98 1lqqA4 TYR 10 HB3 0.08 -0.02 0.25 -0.04 2.98 3.25 1lqqA4 TYR 10 HD2 0.14 -0.06 -0.07 -0.04 7.15 7.11 1lqqA4 TYR 10 HE2 0.01 -0.02 0.01 -0.04 6.85 6.81 1lqqA4 ASN 11 H -0.10 0.24 -0.09 -0.55 8.53 8.03 1lqqA4 ASN 11 HA -0.13 0.15 0.23 -0.75 4.76 4.26 1lqqA4 ASN 11 HB2 -0.09 0.01 -0.37 -0.04 2.88 2.38 1lqqA4 ASN 11 HB3 -0.32 0.02 0.25 -0.04 2.79 2.69 1lqqA4 ASN 11 HD21 -0.05 0.16 0.07 -0.04 7.03 7.17 1lqqA4 ASN 11 HD22 -0.06 -0.03 -0.01 -0.04 7.74 7.60 1lqqA4 CYS 12 H -0.13 -0.08 0.04 -0.55 8.50 7.78 1lqqA4 CYS 12 HA -0.12 0.20 0.78 -0.75 4.58 4.69 1lqqA4 CYS 12 HB2 -0.13 -0.18 0.03 -0.04 2.97 2.64 1lqqA4 CYS 12 HB3 -0.12 0.13 0.07 -0.04 2.97 3.01 1lqqA4 VAL 13 H -0.09 0.13 0.13 -0.55 8.24 7.86 1lqqA4 VAL 13 HA -0.12 0.46 0.79 -0.75 4.13 4.50 1lqqA4 VAL 13 HB -0.12 -0.32 0.19 -0.04 2.12 1.83 1lqqA4 VAL 13 HG13 0.05 0.07 -0.24 -0.04 0.97 0.81 1lqqA4 VAL 13 HG23 -0.02 -0.00 -0.02 -0.04 0.95 0.87 1lqqA4 TYR 14 H 0.06 0.15 0.11 -0.55 8.29 8.06 1lqqA4 TYR 14 HA -0.06 0.18 0.68 -0.75 4.56 4.60 1lqqA4 TYR 14 HB2 -0.07 -0.05 0.17 -0.04 3.06 3.06 1lqqA4 TYR 14 HB3 -0.04 -0.01 -0.01 -0.04 2.98 2.87 1lqqA4 TYR 14 HD2 -0.02 -0.01 -0.08 -0.04 7.15 7.00 1lqqA4 TYR 14 HE2 -0.00 0.16 -0.05 -0.04 6.85 6.92 1lqqA4 GLU 15 H -0.07 0.28 -0.05 -0.55 8.60 8.21 1lqqA4 GLU 15 HA -0.19 0.04 0.08 -0.75 4.29 3.47 1lqqA4 GLU 15 HB2 -0.05 0.00 0.14 -0.04 2.09 2.15 1lqqA4 GLU 15 HB3 -0.12 -0.00 0.09 -0.04 1.99 1.92 1lqqA4 GLU 15 HG2 -0.06 -0.14 0.08 -0.04 2.34 2.18 1lqqA4 GLU 15 HG3 -0.07 0.34 -0.00 -0.04 2.34 2.57 1lqqA4 CYS 16 H -0.23 0.33 0.31 -0.55 8.50 8.37 1lqqA4 CYS 16 HA -0.14 0.13 0.72 -0.75 4.58 4.53 1lqqA4 CYS 16 HB2 -0.16 -0.03 0.00 -0.04 2.97 2.74 1lqqA4 CYS 16 HB3 -0.08 0.17 -0.05 -0.04 2.97 2.97 1lqqA4 PHE 17 H 0.12 0.18 0.11 -0.55 8.34 8.19 1lqqA4 PHE 17 HA 0.19 0.24 0.82 -0.75 4.62 5.13 1lqqA4 PHE 17 HB2 0.05 0.00 0.05 -0.04 3.15 3.21 1lqqA4 PHE 17 HB3 0.12 0.02 0.18 -0.04 3.06 3.34 1lqqA4 PHE 17 HD2 0.08 -0.01 -0.03 -0.04 7.28 7.28 1lqqA4 PHE 17 HE2 0.05 0.03 -0.06 -0.04 7.38 7.36 1lqqA4 PHE 17 HZ 0.04 0.00 -0.06 -0.04 7.32 7.27 1lqqA4 ARG 18 H 0.07 0.09 -0.20 -0.55 8.46 7.86 1lqqA4 ARG 18 HA 0.15 0.26 0.93 -0.75 4.34 4.93 1lqqA4 ARG 18 HB2 0.18 -0.07 0.22 -0.04 1.90 2.19 1lqqA4 ARG 18 HB3 0.13 0.00 0.12 -0.04 1.80 2.01 1lqqA4 ARG 18 HG2 0.12 -0.11 -0.25 -0.04 1.67 1.39 1lqqA4 ARG 18 HG3 0.11 0.05 -0.00 -0.04 1.67 1.79 1lqqA4 ARG 18 HD2 0.12 -0.03 0.11 -0.04 3.22 3.38 1lqqA4 ARG 18 HD3 0.13 0.13 -0.09 -0.04 3.22 3.35 1lqqA4 ASP 19 H 0.11 0.34 -0.02 -0.55 8.40 8.28 1lqqA4 ASP 19 HA -0.05 -0.08 0.42 -0.75 4.63 4.17 1lqqA4 ASP 19 HB2 0.13 0.07 0.19 -0.04 2.71 3.06 1lqqA4 ASP 19 HB3 0.11 0.10 0.06 -0.04 2.70 2.92 1lqqA4 SER 20 H 0.09 0.08 -0.40 -0.55 8.46 7.68 1lqqA4 SER 20 HA 0.04 0.11 0.39 -0.75 4.49 4.27 1lqqA4 SER 20 HB2 0.08 -0.02 0.05 -0.04 3.95 4.02 1lqqA4 SER 20 HB3 0.03 0.08 0.03 -0.04 3.93 4.03 1lqqA4 TYR 21 H 0.17 0.32 -0.05 -0.55 8.29 8.17 1lqqA4 TYR 21 HA -0.02 0.04 0.36 -0.75 4.56 4.19 1lqqA4 TYR 21 HB2 0.01 -0.02 0.19 -0.04 3.06 3.19 1lqqA4 TYR 21 HB3 -0.03 -0.04 -0.04 -0.04 2.98 2.83 1lqqA4 TYR 21 HD2 -0.03 -0.01 -0.07 -0.04 7.15 6.99 1lqqA4 TYR 21 HE2 -0.05 0.03 -0.02 -0.04 6.85 6.78 1lqqA4 CYS 22 H 0.09 0.27 -0.56 -0.55 8.50 7.76 1lqqA4 CYS 22 HA 0.01 0.01 0.38 -0.75 4.58 4.22 1lqqA4 CYS 22 HB2 -0.03 -0.09 -0.15 -0.04 2.97 2.65 1lqqA4 CYS 22 HB3 0.06 0.13 -0.49 -0.04 2.97 2.63 1lqqA4 ASN 23 H 0.04 0.57 0.03 -0.55 8.53 8.63 1lqqA4 ASN 23 HA 0.03 -0.11 0.48 -0.75 4.76 4.41 1lqqA4 ASN 23 HB2 0.03 0.01 0.21 -0.04 2.88 3.08 1lqqA4 ASN 23 HB3 -0.00 0.06 0.19 -0.04 2.79 3.00 1lqqA4 ASN 23 HD21 -0.02 -0.02 0.14 -0.04 7.03 7.09 1lqqA4 ASN 23 HD22 -0.03 0.03 0.07 -0.04 7.74 7.77 1lqqA4 ASP 24 H -0.08 0.46 -0.66 -0.55 8.40 7.58 1lqqA4 ASP 24 HA -0.09 0.08 0.58 -0.75 4.63 4.44 1lqqA4 ASP 24 HB2 -0.19 0.02 0.03 -0.04 2.71 2.53 1lqqA4 ASP 24 HB3 -0.30 0.03 0.05 -0.04 2.70 2.44 1lqqA4 LEU 25 H -0.20 0.71 0.19 -0.55 8.37 8.52 1lqqA4 LEU 25 HA -0.19 -0.00 0.39 -0.75 4.35 3.80 1lqqA4 LEU 25 HB2 -0.16 0.03 0.15 -0.04 1.64 1.62 1lqqA4 LEU 25 HB3 -0.09 -0.07 0.30 -0.04 1.64 1.74 1lqqA4 LEU 25 HG -0.21 0.04 -0.34 -0.04 1.64 1.09 1lqqA4 LEU 25 HD13 -0.50 0.00 -0.01 -0.04 0.93 0.37 1lqqA4 LEU 25 HD23 -0.25 -0.03 -0.04 -0.04 0.89 0.52 1lqqA4 CYS 26 H -0.05 0.71 -0.04 -0.55 8.50 8.57 1lqqA4 CYS 26 HA -0.04 0.04 0.40 -0.75 4.58 4.22 1lqqA4 CYS 26 HB2 0.04 0.06 -0.01 -0.04 2.97 3.01 1lqqA4 CYS 26 HB3 0.05 0.01 -0.00 -0.04 2.97 2.99 1lqqA4 THR 27 H -0.02 0.28 -0.30 -0.55 8.28 7.69 1lqqA4 THR 27 HA -0.01 0.19 0.33 -0.75 4.39 4.14 1lqqA4 THR 27 HB -0.02 -0.02 0.03 -0.04 4.32 4.27 1lqqA4 THR 27 HG23 -0.01 -0.04 -0.13 -0.04 1.22 1.01 1lqqA4 LYS 28 H -0.06 0.59 -0.31 -0.55 8.42 8.08 1lqqA4 LYS 28 HA -0.05 -0.04 0.31 -0.75 4.32 3.79 1lqqA4 LYS 28 HB2 -0.09 0.02 0.07 -0.04 1.87 1.82 1lqqA4 LYS 28 HB3 -0.09 0.29 0.11 -0.04 1.79 2.06 1lqqA4 LYS 28 HG2 -0.05 -0.02 0.12 -0.04 1.46 1.47 1lqqA4 LYS 28 HG3 -0.06 -0.08 0.01 -0.04 1.46 1.28 1lqqA4 LYS 28 HD2 -0.06 -0.08 -0.03 -0.04 1.69 1.48 1lqqA4 LYS 28 HD3 -0.07 0.10 -0.15 -0.04 1.68 1.52 1lqqA4 LYS 28 HE2 -0.03 -0.04 0.00 -0.04 2.99 2.88 1lqqA4 LYS 28 HE3 -0.03 -0.04 -0.03 -0.04 2.99 2.85 1lqqA4 ASN 29 H -0.04 0.41 -0.58 -0.55 8.53 7.77 1lqqA4 ASN 29 HA -0.03 0.09 0.75 -0.75 4.76 4.82 1lqqA4 ASN 29 HB2 -0.04 0.03 0.12 -0.04 2.88 2.96 1lqqA4 ASN 29 HB3 -0.03 -0.06 -0.03 -0.04 2.79 2.63 1lqqA4 ASN 29 HD21 -0.03 -0.00 -0.04 -0.04 7.03 6.92 1lqqA4 ASN 29 HD22 -0.01 -0.01 -0.04 -0.04 7.74 7.64 1lqqA4 GLY 30 H -0.02 0.35 -0.01 -0.55 8.43 8.21 1lqqA4 GLY 30 HA2 -0.01 0.05 0.36 -0.51 4.01 3.89 1lqqA4 GLY 30 HA3 -0.01 0.03 0.84 -0.51 4.01 4.36 1lqqA4 ALA 31 H -0.01 0.26 0.19 -0.55 8.40 8.29 1lqqA4 ALA 31 HA 0.02 0.34 0.40 -0.75 4.34 4.34 1lqqA4 ALA 31 HB3 0.04 -0.04 -0.20 -0.04 1.41 1.17 1lqqA4 SER 32 H 0.07 0.60 0.27 -0.55 8.46 8.86 1lqqA4 SER 32 HA 0.01 0.16 0.73 -0.75 4.49 4.64 1lqqA4 SER 32 HB2 0.04 0.09 0.10 -0.04 3.95 4.14 1lqqA4 SER 32 HB3 0.04 -0.10 -0.03 -0.04 3.93 3.80 1lqqA4 SER 33 H 0.11 0.31 0.23 -0.55 8.46 8.56 1lqqA4 SER 33 HA -0.09 0.21 0.76 -0.75 4.49 4.62 1lqqA4 SER 33 HB2 -0.21 -0.03 -0.10 -0.04 3.95 3.57 1lqqA4 SER 33 HB3 -1.19 -0.04 -0.08 -0.04 3.93 2.58 1lqqA4 GLY 34 H -0.03 0.24 0.13 -0.55 8.43 8.22 1lqqA4 GLY 34 HA2 0.38 0.14 0.81 -0.51 4.01 4.82 1lqqA4 GLY 34 HA3 0.12 0.05 0.04 -0.51 4.01 3.71 1lqqA4 TYR 35 H 0.52 0.74 0.31 -0.55 8.29 9.31 1lqqA4 TYR 35 HA 0.05 0.11 0.76 -0.75 4.56 4.73 1lqqA4 TYR 35 HB2 0.07 -0.04 0.17 -0.04 3.06 3.22 1lqqA4 TYR 35 HB3 0.30 -0.03 -0.20 -0.04 2.98 3.00 1lqqA4 TYR 35 HD2 0.11 -0.03 -0.02 -0.04 7.15 7.17 1lqqA4 TYR 35 HE2 -0.23 -0.07 -0.06 -0.04 6.85 6.46 1lqqA4 CYS 36 H -0.41 0.05 0.26 -0.55 8.50 7.85 1lqqA4 CYS 36 HA -0.47 0.04 1.13 -0.75 4.58 4.53 1lqqA4 CYS 36 HB2 -0.43 -0.23 0.01 -0.04 2.97 2.29 1lqqA4 CYS 36 HB3 -0.97 0.12 0.03 -0.04 2.97 2.11 1lqqA4 GLN 37 H -0.71 0.80 0.43 -0.55 8.47 8.45 1lqqA4 GLN 37 HA -1.08 0.19 0.83 -0.75 4.36 3.54 1lqqA4 GLN 37 HB2 -0.17 -0.07 -0.18 -0.04 2.15 1.69 1lqqA4 GLN 37 HB3 -0.10 0.00 -0.21 -0.04 2.02 1.67 1lqqA4 GLN 37 HG2 -0.08 0.05 -0.07 -0.04 2.40 2.26 1lqqA4 GLN 37 HG3 0.14 -0.00 -0.12 -0.04 2.39 2.37 1lqqA4 GLN 37 HE21 0.15 0.03 0.06 -0.04 6.97 7.17 1lqqA4 GLN 37 HE22 0.22 0.12 0.06 -0.04 7.69 8.06 1lqqA4 TRP 38 H -0.03 0.27 0.09 -0.55 7.97 7.75 1lqqA4 TRP 38 HA 0.02 0.15 0.75 -0.75 4.62 4.78 1lqqA4 TRP 38 HB2 -0.00 0.05 -0.08 -0.04 3.23 3.16 1lqqA4 TRP 38 HB3 -0.07 0.02 0.02 -0.04 3.23 3.16 1lqqA4 TRP 38 HD1 0.01 0.03 0.19 -0.04 7.22 7.41 1lqqA4 TRP 38 HE1 0.04 0.02 0.02 -0.04 10.20 10.24 1lqqA4 TRP 38 HE3 -0.09 0.03 -0.06 -0.04 7.59 7.42 1lqqA4 TRP 38 HZ2 0.05 -0.00 -0.00 -0.04 7.44 7.44 1lqqA4 TRP 38 HZ3 0.03 -0.01 0.00 -0.04 7.13 7.11 1lqqA4 TRP 38 HH2 0.03 -0.05 -0.01 -0.04 7.19 7.11 1lqqA4 ALA 39 H 0.24 0.66 0.07 -0.55 8.40 8.83 1lqqA4 ALA 39 HA 0.13 0.22 0.91 -0.75 4.34 4.85 1lqqA4 ALA 39 HB3 0.05 -0.01 -0.01 -0.04 1.41 1.39 1lqqA4 GLY 40 H 0.01 0.05 -0.02 -0.55 8.43 7.93 1lqqA4 GLY 40 HA2 0.04 0.07 0.39 -0.51 4.01 4.00 1lqqA4 GLY 40 HA3 -0.00 0.14 0.46 -0.51 4.01 4.10 1lqqA4 LYS 41 H -0.14 0.17 0.09 -0.55 8.42 7.99 1lqqA4 LYS 41 HA -0.04 0.08 0.40 -0.75 4.32 4.02 1lqqA4 LYS 41 HB2 -0.32 -0.07 0.16 -0.04 1.87 1.60 1lqqA4 LYS 41 HB3 -0.96 0.08 0.01 -0.04 1.79 0.88 1lqqA4 LYS 41 HG2 0.03 0.26 0.14 -0.04 1.46 1.84 1lqqA4 LYS 41 HG3 -0.04 -0.06 0.11 -0.04 1.46 1.43 1lqqA4 LYS 41 HD2 -0.16 -0.06 0.04 -0.04 1.69 1.47 1lqqA4 LYS 41 HD3 -0.04 0.10 0.04 -0.04 1.68 1.74 1lqqA4 LYS 41 HE2 0.02 0.01 0.03 -0.04 2.99 3.00 1lqqA4 LYS 41 HE3 0.01 -0.00 0.05 -0.04 2.99 3.00 1lqqA4 TYR 42 H -0.21 -0.12 -0.44 -0.55 8.29 6.97 1lqqA4 TYR 42 HA 0.06 0.18 0.77 -0.75 4.56 4.81 1lqqA4 TYR 42 HB2 0.31 -0.04 -0.02 -0.04 3.06 3.27 1lqqA4 TYR 42 HB3 0.15 -0.02 0.01 -0.04 2.98 3.08 1lqqA4 TYR 42 HD2 -0.33 0.14 -0.36 -0.04 7.15 6.56 1lqqA4 TYR 42 HE2 -0.15 0.08 -0.08 -0.04 6.85 6.67 1lqqA4 GLY 43 H 0.11 0.68 -0.21 -0.55 8.43 8.47 1lqqA4 GLY 43 HA2 0.10 0.04 0.29 -0.51 4.01 3.93 1lqqA4 GLY 43 HA3 0.09 -0.02 0.36 -0.51 4.01 3.94 1lqqA4 ASN 44 H 0.03 0.09 0.22 -0.55 8.53 8.33 1lqqA4 ASN 44 HA 0.05 0.11 0.96 -0.75 4.76 5.12 1lqqA4 ASN 44 HB2 -0.05 -0.03 0.06 -0.04 2.88 2.82 1lqqA4 ASN 44 HB3 -0.21 -0.10 0.04 -0.04 2.79 2.48 1lqqA4 ASN 44 HD21 -0.22 0.01 0.08 -0.04 7.03 6.87 1lqqA4 ASN 44 HD22 0.34 -0.11 0.02 -0.04 7.74 7.96 1lqqA4 ALA 45 H -0.35 0.80 0.42 -0.55 8.40 8.71 1lqqA4 ALA 45 HA -0.24 0.01 0.24 -0.75 4.34 3.60 1lqqA4 ALA 45 HB3 -0.96 0.05 -0.22 -0.04 1.41 0.24 1lqqA4 CYS 46 H -0.23 0.13 0.23 -0.55 8.50 8.09 1lqqA4 CYS 46 HA -0.25 0.10 1.14 -0.75 4.58 4.81 1lqqA4 CYS 46 HB2 -0.01 -0.03 0.19 -0.04 2.97 3.08 1lqqA4 CYS 46 HB3 -0.04 0.03 0.03 -0.04 2.97 2.94 1lqqA4 TRP 47 H -0.05 0.68 0.42 -0.55 7.97 8.47 1lqqA4 TRP 47 HA -0.08 0.30 1.01 -0.75 4.62 5.10 1lqqA4 TRP 47 HB2 -0.09 -0.08 -0.13 -0.04 3.23 2.89 1lqqA4 TRP 47 HB3 0.03 0.02 -0.01 -0.04 3.23 3.23 1lqqA4 TRP 47 HD1 -0.95 -0.11 -0.56 -0.04 7.22 5.56 1lqqA4 TRP 47 HE1 -0.40 -0.05 -0.07 -0.04 10.20 9.64 1lqqA4 TRP 47 HE3 0.36 -0.04 -0.23 -0.04 7.59 7.64 1lqqA4 TRP 47 HZ2 -0.04 0.03 -0.19 -0.04 7.44 7.20 1lqqA4 TRP 47 HZ3 0.08 0.01 -0.10 -0.04 7.13 7.08 1lqqA4 TRP 47 HH2 0.01 0.05 -0.09 -0.04 7.19 7.11 1lqqA4 CYS 48 H -0.41 0.55 0.36 -0.55 8.50 8.46 1lqqA4 CYS 48 HA 0.19 0.11 0.99 -0.75 4.58 5.13 1lqqA4 CYS 48 HB2 -0.14 0.02 0.09 -0.04 2.97 2.89 1lqqA4 CYS 48 HB3 0.00 0.07 0.07 -0.04 2.97 3.08 1lqqA4 TYR 49 H 0.39 0.68 0.34 -0.55 8.29 9.14 1lqqA4 TYR 49 HA 0.16 0.09 0.95 -0.75 4.56 5.00 1lqqA4 TYR 49 HB2 0.08 -0.13 0.20 -0.04 3.06 3.17 1lqqA4 TYR 49 HB3 0.11 0.04 -0.00 -0.04 2.98 3.08 1lqqA4 TYR 49 HD2 0.16 0.09 -0.25 -0.04 7.15 7.10 1lqqA4 TYR 49 HE2 0.11 -0.02 -0.13 -0.04 6.85 6.77 1lqqA4 ALA 50 H 0.10 0.13 0.04 -0.55 8.40 8.12 1lqqA4 ALA 50 HA 0.03 0.05 0.20 -0.75 4.34 3.87 1lqqA4 ALA 50 HB3 0.07 0.00 0.03 -0.04 1.41 1.46 1lqqA4 LEU 51 H -0.03 0.64 -0.03 -0.55 8.37 8.40 1lqqA4 LEU 51 HA -0.01 0.06 0.33 -0.75 4.35 3.99 1lqqA4 LEU 51 HB2 -0.08 -0.12 -0.08 -0.04 1.64 1.31 1lqqA4 LEU 51 HB3 -0.08 0.03 0.00 -0.04 1.64 1.54 1lqqA4 LEU 51 HG -0.08 -0.07 -0.07 -0.04 1.64 1.37 1lqqA4 LEU 51 HD13 -0.04 0.06 -0.17 -0.04 0.93 0.74 1lqqA4 LEU 51 HD23 -0.03 -0.02 -0.00 -0.04 0.89 0.80 1lqqA4 PRO 52 HA -0.01 0.11 0.40 -0.51 4.44 4.43 1lqqA4 PRO 52 HB2 -0.02 -0.12 -0.08 -0.04 2.28 2.02 1lqqA4 PRO 52 HB3 -0.01 -0.00 0.16 -0.04 2.02 2.13 1lqqA4 PRO 52 HG2 -0.02 0.13 -0.13 -0.04 2.03 1.97 1lqqA4 PRO 52 HG3 -0.01 0.12 0.12 -0.04 2.03 2.21 1lqqA4 PRO 52 HD2 -0.02 -0.06 -0.12 -0.04 3.68 3.45 1lqqA4 PRO 52 HD3 -0.01 0.55 -0.40 -0.04 3.65 3.75 1lqqA4 ASP 53 H -0.02 0.13 0.13 -0.55 8.40 8.10 1lqqA4 ASP 53 HA -0.03 0.28 0.70 -0.75 4.63 4.83 1lqqA4 ASP 53 HB2 -0.01 -0.04 0.08 -0.04 2.71 2.69 1lqqA4 ASP 53 HB3 -0.02 -0.02 0.02 -0.04 2.70 2.64 1lqqA4 ASN 54 H -0.02 0.05 -0.07 -0.55 8.53 7.94 1lqqA4 ASN 54 HA -0.02 0.09 0.36 -0.75 4.76 4.44 1lqqA4 ASN 54 HB2 -0.02 0.02 0.13 -0.04 2.88 2.97 1lqqA4 ASN 54 HB3 -0.02 -0.03 0.09 -0.04 2.79 2.79 1lqqA4 ASN 54 HD21 -0.02 -0.02 -0.13 -0.04 7.03 6.82 1lqqA4 ASN 54 HD22 -0.02 0.09 -0.09 -0.04 7.74 7.67 1lqqA4 VAL 55 H -0.03 0.13 -0.92 -0.55 8.24 6.87 1lqqA4 VAL 55 HA -0.03 0.24 0.80 -0.75 4.13 4.38 1lqqA4 VAL 55 HB -0.04 -0.00 -0.05 -0.04 2.12 1.99 1lqqA4 VAL 55 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.69 1lqqA4 VAL 55 HG23 -0.02 -0.01 -0.25 -0.04 0.95 0.63 1lqqA4 PRO 56 HA -0.05 0.03 0.39 -0.51 4.44 4.29 1lqqA4 PRO 56 HB2 -0.06 0.00 0.08 -0.04 2.28 2.26 1lqqA4 PRO 56 HB3 -0.05 0.01 0.07 -0.04 2.02 2.01 1lqqA4 PRO 56 HG2 -0.07 -0.02 0.05 -0.04 2.03 1.96 1lqqA4 PRO 56 HG3 -0.06 0.03 0.04 -0.04 2.03 2.00 1lqqA4 PRO 56 HD2 -0.04 0.11 0.15 -0.04 3.68 3.85 1lqqA4 PRO 56 HD3 -0.04 0.21 -0.20 -0.04 3.65 3.58 1lqqA4 ILE 57 H -0.07 0.13 0.23 -0.55 8.25 8.00 1lqqA4 ILE 57 HA -0.07 -0.20 0.46 -0.75 4.18 3.62 1lqqA4 ILE 57 HB -0.13 0.19 -0.06 -0.04 1.89 1.85 1lqqA4 ILE 57 HG12 -0.10 0.00 -0.36 -0.04 1.49 0.99 1lqqA4 ILE 57 HG13 -0.14 -0.03 -0.12 -0.04 1.21 0.87 1lqqA4 ILE 57 HG23 -0.13 0.02 -0.08 -0.04 0.93 0.71 1lqqA4 ILE 57 HD13 -0.07 0.00 -0.04 -0.04 0.88 0.73 1lqqA4 ARG 58 H -0.05 0.74 0.11 -0.55 8.46 8.70 1lqqA4 ARG 58 HA -0.10 0.14 0.87 -0.75 4.34 4.49 1lqqA4 ARG 58 HB2 -0.16 0.08 -0.16 -0.04 1.90 1.61 1lqqA4 ARG 58 HB3 -0.10 -0.05 -0.42 -0.04 1.80 1.19 1lqqA4 ARG 58 HG2 -0.08 -0.13 -0.86 -0.04 1.67 0.56 1lqqA4 ARG 58 HG3 0.00 0.08 -0.33 -0.04 1.67 1.38 1lqqA4 ARG 58 HD2 -0.08 -0.04 -0.25 -0.04 3.22 2.82 1lqqA4 ARG 58 HD3 -0.28 0.11 -0.46 -0.04 3.22 2.54 1lqqA4 VAL 59 H -0.15 0.15 -0.04 -0.55 8.24 7.66 1lqqA4 VAL 59 HA -0.57 0.12 0.51 -0.75 4.13 3.43 1lqqA4 VAL 59 HB -0.01 0.02 0.16 -0.04 2.12 2.26 1lqqA4 VAL 59 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 1lqqA4 VAL 59 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.75 1lqqA4 PRO 60 HA -0.02 0.18 0.68 -0.51 4.44 4.78 1lqqA4 PRO 60 HB2 0.07 -0.10 0.22 -0.04 2.28 2.43 1lqqA4 PRO 60 HB3 0.04 0.01 0.07 -0.04 2.02 2.11 1lqqA4 PRO 60 HG2 -0.16 0.04 -0.30 -0.04 2.03 1.56 1lqqA4 PRO 60 HG3 -0.17 0.13 -0.01 -0.04 2.03 1.95 1lqqA4 PRO 60 HD2 -0.73 0.13 -0.28 -0.04 3.68 2.76 1lqqA4 PRO 60 HD3 -0.26 -0.08 -0.06 -0.04 3.65 3.21 1lqqA4 GLY 61 H 0.05 0.12 0.16 -0.55 8.43 8.22 1lqqA4 GLY 61 HA2 0.19 0.13 0.67 -0.51 4.01 4.49 1lqqA4 GLY 61 HA3 0.09 -0.01 0.34 -0.51 4.01 3.93 1lqqA4 LYS 62 H 0.07 0.11 0.19 -0.55 8.42 8.23 1lqqA4 LYS 62 HA 0.14 0.15 0.53 -0.75 4.32 4.38 1lqqA4 LYS 62 HB2 0.10 0.05 -0.20 -0.04 1.87 1.77 1lqqA4 LYS 62 HB3 0.07 0.03 -0.01 -0.04 1.79 1.83 1lqqA4 LYS 62 HG2 0.05 -0.03 0.14 -0.04 1.46 1.58 1lqqA4 LYS 62 HG3 0.11 0.09 0.24 -0.04 1.46 1.85 1lqqA4 LYS 62 HD2 0.07 0.03 0.05 -0.04 1.69 1.80 1lqqA4 LYS 62 HD3 0.05 -0.02 0.02 -0.04 1.68 1.70 1lqqA4 LYS 62 HE2 0.04 -0.03 0.04 -0.04 2.99 3.00 1lqqA4 LYS 62 HE3 0.06 0.02 0.06 -0.04 2.99 3.09 1lqqA4 CYS 63 H 0.01 0.06 0.16 -0.55 8.50 8.18 1lqqA4 CYS 63 HA -0.25 0.40 0.47 -0.75 4.58 4.45 1lqqA4 CYS 63 HB2 -0.09 -0.04 0.23 -0.04 2.97 3.03 1lqqA4 CYS 63 HB3 -0.03 -0.02 0.18 -0.04 2.97 3.05 1lqqA4 HIS 64 H -0.45 0.34 0.08 -0.55 8.41 7.83 1lqqA4 HIS 64 HA -0.02 0.12 0.42 -0.75 4.63 4.40 1lqqA4 HIS 64 HB2 -0.03 -0.04 0.07 -0.04 3.26 3.23 1lqqA4 HIS 64 HB3 -0.00 0.12 -0.16 -0.04 3.20 3.11 1lqqA4 HIS 64 HD2 0.00 0.04 -0.00 -0.04 6.97 6.96 1lqqA4 HIS 64 HE1 0.20 -0.10 -0.15 -0.04 7.75 7.65