============================================================================= 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 -0.527 3.813 -4.014 -99.200 -91.000 TYR 10 0.840 -14.906 1.719 7.648 -99.200 -91.000 TYR 14 0.840 -0.693 1.170 6.358 -99.200 -91.000 PHE 17 1.000 5.419 11.731 3.545 -99.200 -91.000 TYR 21 0.840 6.292 2.307 8.282 -99.200 -91.000 TYR 35 0.840 9.125 2.675 -4.503 -99.200 -91.000 TRP 38 1.040 5.768 9.377 -4.603 -99.200 -91.000 TRP6 38 1.020 7.227 9.574 -2.764 -99.200 -91.000 TYR 42 0.840 -6.010 2.536 -5.616 -99.200 -91.000 TRP 47 1.040 3.465 0.202 -6.116 -99.200 -91.000 TRP6 47 1.020 1.189 0.591 -6.540 -99.200 -91.000 TYR 49 0.840 7.165 -3.278 -5.459 -99.200 -91.000 HIS 64 0.900 -14.931 4.691 1.026 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lqqA13 VAL 1 HA -0.04 -0.06 0.18 -0.75 4.13 3.46 1lqqA13 VAL 1 HB -0.04 -0.05 -0.06 -0.04 2.12 1.93 1lqqA13 VAL 1 HG13 -0.03 0.00 0.02 -0.04 0.97 0.92 1lqqA13 VAL 1 HG23 -0.03 -0.03 -0.06 -0.04 0.95 0.79 1lqqA13 ARG 2 H -0.07 0.05 0.20 -0.55 8.46 8.08 1lqqA13 ARG 2 HA -0.07 0.18 0.75 -0.75 4.34 4.44 1lqqA13 ARG 2 HB2 -0.11 0.02 0.04 -0.04 1.90 1.82 1lqqA13 ARG 2 HB3 -0.06 0.14 -0.12 -0.04 1.80 1.72 1lqqA13 ARG 2 HG2 -0.14 -0.10 -0.32 -0.04 1.67 1.07 1lqqA13 ARG 2 HG3 -0.09 0.02 -0.17 -0.04 1.67 1.38 1lqqA13 ARG 2 HD2 -0.06 0.13 -0.21 -0.04 3.22 3.04 1lqqA13 ARG 2 HD3 -0.07 -0.17 -0.04 -0.04 3.22 2.90 1lqqA13 ASP 3 H -0.17 0.32 0.22 -0.55 8.40 8.23 1lqqA13 ASP 3 HA -0.43 0.28 1.10 -0.75 4.63 4.83 1lqqA13 ASP 3 HB2 -0.18 0.04 0.15 -0.04 2.71 2.68 1lqqA13 ASP 3 HB3 -0.29 0.03 0.06 -0.04 2.70 2.45 1lqqA13 ALA 4 H -0.95 0.73 0.30 -0.55 8.40 7.93 1lqqA13 ALA 4 HA -1.18 0.06 0.41 -0.75 4.34 2.88 1lqqA13 ALA 4 HB3 -0.19 0.05 -0.10 -0.04 1.41 1.13 1lqqA13 TYR 5 H 0.30 0.20 0.15 -0.55 8.29 8.39 1lqqA13 TYR 5 HA 0.31 0.33 0.78 -0.75 4.56 5.22 1lqqA13 TYR 5 HB2 0.55 0.02 0.06 -0.04 3.06 3.65 1lqqA13 TYR 5 HB3 0.30 0.05 -0.14 -0.04 2.98 3.14 1lqqA13 TYR 5 HD2 0.36 0.06 -0.34 -0.04 7.15 7.19 1lqqA13 TYR 5 HE2 -0.12 -0.13 -0.04 -0.04 6.85 6.53 1lqqA13 ILE 6 H 0.24 0.51 0.29 -0.55 8.25 8.75 1lqqA13 ILE 6 HA 0.05 0.02 0.44 -0.75 4.18 3.94 1lqqA13 ILE 6 HB 0.00 -0.01 0.02 -0.04 1.89 1.86 1lqqA13 ILE 6 HG12 0.11 0.03 -0.09 -0.04 1.49 1.50 1lqqA13 ILE 6 HG13 0.11 0.03 -0.03 -0.04 1.21 1.28 1lqqA13 ILE 6 HG23 0.10 0.04 0.06 -0.04 0.93 1.09 1lqqA13 ILE 6 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.73 1lqqA13 ALA 7 H 0.06 0.12 0.09 -0.55 8.40 8.12 1lqqA13 ALA 7 HA 0.01 0.14 0.35 -0.75 4.34 4.09 1lqqA13 ALA 7 HB3 0.00 0.05 0.02 -0.04 1.41 1.44 1lqqA13 LYS 8 H -0.04 0.21 0.11 -0.55 8.42 8.15 1lqqA13 LYS 8 HA -0.26 0.20 0.76 -0.75 4.32 4.26 1lqqA13 LYS 8 HB2 -0.18 0.00 -0.54 -0.04 1.87 1.11 1lqqA13 LYS 8 HB3 -0.14 -0.27 -0.03 -0.04 1.79 1.31 1lqqA13 LYS 8 HG2 -1.14 -0.06 -0.29 -0.04 1.46 -0.08 1lqqA13 LYS 8 HG3 -0.35 0.10 -0.06 -0.04 1.46 1.11 1lqqA13 LYS 8 HD2 -0.19 -0.05 -0.16 -0.04 1.69 1.25 1lqqA13 LYS 8 HD3 -0.32 0.05 -0.07 -0.04 1.68 1.31 1lqqA13 LYS 8 HE2 -1.00 -0.04 -0.03 -0.04 2.99 1.89 1lqqA13 LYS 8 HE3 -0.25 -0.02 -0.02 -0.04 2.99 2.65 1lqqA13 ASN 9 H -0.04 -0.04 0.03 -0.55 8.53 7.94 1lqqA13 ASN 9 HA 0.04 0.29 0.85 -0.75 4.76 5.18 1lqqA13 ASN 9 HB2 0.01 0.00 -0.15 -0.04 2.88 2.70 1lqqA13 ASN 9 HB3 0.13 -0.09 0.14 -0.04 2.79 2.92 1lqqA13 ASN 9 HD21 0.02 -0.02 -0.05 -0.04 7.03 6.93 1lqqA13 ASN 9 HD22 0.05 0.01 -0.00 -0.04 7.74 7.76 1lqqA13 TYR 10 H 0.16 0.09 0.10 -0.55 8.29 8.10 1lqqA13 TYR 10 HA 0.03 0.29 0.84 -0.75 4.56 4.96 1lqqA13 TYR 10 HB2 0.04 -0.11 0.16 -0.04 3.06 3.10 1lqqA13 TYR 10 HB3 0.15 0.33 0.24 -0.04 2.98 3.66 1lqqA13 TYR 10 HD2 0.04 -0.03 -0.14 -0.04 7.15 6.98 1lqqA13 TYR 10 HE2 0.01 0.00 -0.02 -0.04 6.85 6.80 1lqqA13 ASN 11 H -0.04 0.33 -0.15 -0.55 8.53 8.12 1lqqA13 ASN 11 HA -0.10 0.10 0.29 -0.75 4.76 4.29 1lqqA13 ASN 11 HB2 0.01 0.05 -0.45 -0.04 2.88 2.45 1lqqA13 ASN 11 HB3 -0.55 0.01 0.32 -0.04 2.79 2.53 1lqqA13 ASN 11 HD21 0.04 0.02 -0.03 -0.04 7.03 7.02 1lqqA13 ASN 11 HD22 0.24 0.05 -0.03 -0.04 7.74 7.95 1lqqA13 CYS 12 H -0.05 -0.09 -0.13 -0.55 8.50 7.69 1lqqA13 CYS 12 HA -0.06 0.27 0.86 -0.75 4.58 4.89 1lqqA13 CYS 12 HB2 -0.03 -0.07 -0.12 -0.04 2.97 2.71 1lqqA13 CYS 12 HB3 -0.05 -0.02 -0.01 -0.04 2.97 2.85 1lqqA13 VAL 13 H -0.04 0.14 0.11 -0.55 8.24 7.91 1lqqA13 VAL 13 HA 0.02 0.35 0.72 -0.75 4.13 4.46 1lqqA13 VAL 13 HB 0.10 -0.14 0.13 -0.04 2.12 2.18 1lqqA13 VAL 13 HG13 0.13 -0.01 -0.45 -0.04 0.97 0.60 1lqqA13 VAL 13 HG23 -0.08 0.03 -0.08 -0.04 0.95 0.78 1lqqA13 TYR 14 H 0.22 0.10 0.21 -0.55 8.29 8.27 1lqqA13 TYR 14 HA 0.02 0.19 0.65 -0.75 4.56 4.67 1lqqA13 TYR 14 HB2 0.06 -0.21 0.19 -0.04 3.06 3.05 1lqqA13 TYR 14 HB3 0.07 -0.07 0.05 -0.04 2.98 2.99 1lqqA13 TYR 14 HD2 0.08 0.01 -0.06 -0.04 7.15 7.14 1lqqA13 TYR 14 HE2 0.06 0.14 0.01 -0.04 6.85 7.02 1lqqA13 GLU 15 H 0.17 0.22 0.04 -0.55 8.60 8.49 1lqqA13 GLU 15 HA -0.08 0.14 0.64 -0.75 4.29 4.24 1lqqA13 GLU 15 HB2 -0.01 0.09 -0.13 -0.04 2.09 2.01 1lqqA13 GLU 15 HB3 0.03 -0.00 0.14 -0.04 1.99 2.12 1lqqA13 GLU 15 HG2 -0.10 -0.04 -0.18 -0.04 2.34 1.99 1lqqA13 GLU 15 HG3 -0.10 0.01 -0.03 -0.04 2.34 2.19 1lqqA13 CYS 16 H -0.15 0.21 -0.04 -0.55 8.50 7.98 1lqqA13 CYS 16 HA -0.06 0.22 0.89 -0.75 4.58 4.88 1lqqA13 CYS 16 HB2 0.05 -0.08 -0.03 -0.04 2.97 2.86 1lqqA13 CYS 16 HB3 0.10 0.11 -0.09 -0.04 2.97 3.05 1lqqA13 PHE 17 H 0.15 0.20 0.11 -0.55 8.34 8.24 1lqqA13 PHE 17 HA 0.27 0.25 0.78 -0.75 4.62 5.16 1lqqA13 PHE 17 HB2 0.05 0.01 0.04 -0.04 3.15 3.21 1lqqA13 PHE 17 HB3 0.13 0.04 0.15 -0.04 3.06 3.34 1lqqA13 PHE 17 HD2 0.09 0.01 -0.06 -0.04 7.28 7.28 1lqqA13 PHE 17 HE2 0.03 0.03 -0.09 -0.04 7.38 7.31 1lqqA13 PHE 17 HZ 0.03 0.02 -0.08 -0.04 7.32 7.25 1lqqA13 ARG 18 H 0.06 0.06 -0.17 -0.55 8.46 7.86 1lqqA13 ARG 18 HA 0.06 0.21 0.83 -0.75 4.34 4.68 1lqqA13 ARG 18 HB2 0.08 -0.01 0.14 -0.04 1.90 2.06 1lqqA13 ARG 18 HB3 0.07 -0.16 0.04 -0.04 1.80 1.70 1lqqA13 ARG 18 HG2 0.06 0.05 0.01 -0.04 1.67 1.75 1lqqA13 ARG 18 HG3 0.07 0.07 0.09 -0.04 1.67 1.86 1lqqA13 ARG 18 HD2 0.13 -0.30 -0.52 -0.04 3.22 2.49 1lqqA13 ARG 18 HD3 0.06 0.05 -0.08 -0.04 3.22 3.22 1lqqA13 ASP 19 H -0.07 0.33 0.10 -0.55 8.40 8.21 1lqqA13 ASP 19 HA -0.26 -0.06 0.39 -0.75 4.63 3.95 1lqqA13 ASP 19 HB2 -0.26 0.09 0.19 -0.04 2.71 2.69 1lqqA13 ASP 19 HB3 -0.08 0.07 0.08 -0.04 2.70 2.73 1lqqA13 SER 20 H 0.01 0.05 -0.41 -0.55 8.46 7.56 1lqqA13 SER 20 HA 0.02 0.14 0.34 -0.75 4.49 4.23 1lqqA13 SER 20 HB2 0.04 0.10 -0.04 -0.04 3.95 4.02 1lqqA13 SER 20 HB3 0.03 0.06 0.06 -0.04 3.93 4.05 1lqqA13 TYR 21 H 0.13 0.10 -0.16 -0.55 8.29 7.81 1lqqA13 TYR 21 HA -0.01 0.08 0.37 -0.75 4.56 4.24 1lqqA13 TYR 21 HB2 0.01 -0.02 0.14 -0.04 3.06 3.15 1lqqA13 TYR 21 HB3 -0.03 0.01 0.10 -0.04 2.98 3.02 1lqqA13 TYR 21 HD2 -0.02 -0.03 -0.04 -0.04 7.15 7.02 1lqqA13 TYR 21 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.81 1lqqA13 CYS 22 H 0.06 0.28 -0.43 -0.55 8.50 7.87 1lqqA13 CYS 22 HA -0.12 -0.02 0.35 -0.75 4.58 4.04 1lqqA13 CYS 22 HB2 -0.03 -0.08 -0.26 -0.04 2.97 2.56 1lqqA13 CYS 22 HB3 0.01 0.14 -0.58 -0.04 2.97 2.50 1lqqA13 ASN 23 H -0.00 0.67 -0.06 -0.55 8.53 8.59 1lqqA13 ASN 23 HA 0.03 -0.09 0.48 -0.75 4.76 4.42 1lqqA13 ASN 23 HB2 0.04 -0.00 0.16 -0.04 2.88 3.04 1lqqA13 ASN 23 HB3 0.01 0.08 0.10 -0.04 2.79 2.93 1lqqA13 ASN 23 HD21 0.00 0.00 -0.10 -0.04 7.03 6.89 1lqqA13 ASN 23 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 1lqqA13 ASP 24 H -0.09 0.28 -0.90 -0.55 8.40 7.14 1lqqA13 ASP 24 HA -0.07 0.12 0.74 -0.75 4.63 4.67 1lqqA13 ASP 24 HB2 -0.10 0.06 0.08 -0.04 2.71 2.70 1lqqA13 ASP 24 HB3 -0.19 -0.01 0.03 -0.04 2.70 2.49 1lqqA13 LEU 25 H -0.30 0.73 0.27 -0.55 8.37 8.52 1lqqA13 LEU 25 HA -0.27 0.04 0.40 -0.75 4.35 3.76 1lqqA13 LEU 25 HB2 -0.69 0.00 0.08 -0.04 1.64 1.00 1lqqA13 LEU 25 HB3 -0.30 -0.08 0.18 -0.04 1.64 1.40 1lqqA13 LEU 25 HG -0.32 0.04 -0.34 -0.04 1.64 0.98 1lqqA13 LEU 25 HD13 -0.48 0.01 -0.00 -0.04 0.93 0.42 1lqqA13 LEU 25 HD23 -0.52 -0.03 -0.06 -0.04 0.89 0.24 1lqqA13 CYS 26 H -0.13 0.58 -0.08 -0.55 8.50 8.32 1lqqA13 CYS 26 HA -0.10 0.07 0.43 -0.75 4.58 4.22 1lqqA13 CYS 26 HB2 -0.04 0.02 -0.05 -0.04 2.97 2.86 1lqqA13 CYS 26 HB3 -0.06 0.05 -0.09 -0.04 2.97 2.83 1lqqA13 THR 27 H -0.05 0.19 -0.29 -0.55 8.28 7.58 1lqqA13 THR 27 HA -0.03 0.29 0.34 -0.75 4.39 4.24 1lqqA13 THR 27 HB -0.02 0.00 0.05 -0.04 4.32 4.31 1lqqA13 THR 27 HG23 -0.00 0.00 -0.04 -0.04 1.22 1.13 1lqqA13 LYS 28 H -0.08 0.63 -0.31 -0.55 8.42 8.11 1lqqA13 LYS 28 HA -0.04 -0.02 0.32 -0.75 4.32 3.81 1lqqA13 LYS 28 HB2 -0.09 0.06 0.07 -0.04 1.87 1.88 1lqqA13 LYS 28 HB3 -0.10 0.17 0.09 -0.04 1.79 1.91 1lqqA13 LYS 28 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.41 1lqqA13 LYS 28 HG3 -0.06 -0.08 -0.02 -0.04 1.46 1.26 1lqqA13 LYS 28 HD2 -0.04 0.09 -0.53 -0.04 1.69 1.16 1lqqA13 LYS 28 HD3 -0.03 -0.06 -0.09 -0.04 1.68 1.47 1lqqA13 LYS 28 HE2 -0.05 -0.08 -0.03 -0.04 2.99 2.79 1lqqA13 LYS 28 HE3 -0.11 0.02 0.01 -0.04 2.99 2.86 1lqqA13 ASN 29 H -0.07 0.34 -0.37 -0.55 8.53 7.89 1lqqA13 ASN 29 HA -0.03 0.05 0.54 -0.75 4.76 4.56 1lqqA13 ASN 29 HB2 -0.06 0.02 0.13 -0.04 2.88 2.94 1lqqA13 ASN 29 HB3 -0.05 -0.04 -0.03 -0.04 2.79 2.63 1lqqA13 ASN 29 HD21 -0.02 0.07 0.18 -0.04 7.03 7.22 1lqqA13 ASN 29 HD22 -0.02 -0.00 0.00 -0.04 7.74 7.68 1lqqA13 GLY 30 H -0.04 0.27 -0.29 -0.55 8.43 7.82 1lqqA13 GLY 30 HA2 -0.03 0.08 0.28 -0.51 4.01 3.84 1lqqA13 GLY 30 HA3 -0.03 0.05 0.79 -0.51 4.01 4.31 1lqqA13 ALA 31 H -0.04 0.31 0.08 -0.55 8.40 8.21 1lqqA13 ALA 31 HA -0.03 0.09 0.57 -0.75 4.34 4.21 1lqqA13 ALA 31 HB3 -0.04 -0.03 -0.27 -0.04 1.41 1.03 1lqqA13 SER 32 H -0.01 0.62 0.21 -0.55 8.46 8.74 1lqqA13 SER 32 HA -0.01 0.05 0.44 -0.75 4.49 4.22 1lqqA13 SER 32 HB2 -0.01 0.19 0.19 -0.04 3.95 4.29 1lqqA13 SER 32 HB3 0.01 -0.14 -0.03 -0.04 3.93 3.73 1lqqA13 SER 33 H 0.09 0.35 0.03 -0.55 8.46 8.38 1lqqA13 SER 33 HA 0.06 0.22 0.67 -0.75 4.49 4.69 1lqqA13 SER 33 HB2 0.00 -0.08 -0.09 -0.04 3.95 3.74 1lqqA13 SER 33 HB3 0.06 -0.02 0.01 -0.04 3.93 3.94 1lqqA13 GLY 34 H 0.14 0.26 0.17 -0.55 8.43 8.45 1lqqA13 GLY 34 HA2 0.04 0.18 0.94 -0.51 4.01 4.66 1lqqA13 GLY 34 HA3 0.03 0.06 0.03 -0.51 4.01 3.62 1lqqA13 TYR 35 H 0.06 0.80 0.35 -0.55 8.29 8.95 1lqqA13 TYR 35 HA 0.06 0.08 0.65 -0.75 4.56 4.60 1lqqA13 TYR 35 HB2 0.39 0.07 -0.10 -0.04 3.06 3.38 1lqqA13 TYR 35 HB3 0.16 0.06 -0.03 -0.04 2.98 3.12 1lqqA13 TYR 35 HD2 0.02 -0.05 -0.32 -0.04 7.15 6.76 1lqqA13 TYR 35 HE2 -0.20 -0.01 -0.03 -0.04 6.85 6.57 1lqqA13 CYS 36 H -0.77 0.16 0.16 -0.55 8.50 7.50 1lqqA13 CYS 36 HA 0.00 -0.04 1.05 -0.75 4.58 4.84 1lqqA13 CYS 36 HB2 -0.39 -0.08 -0.08 -0.04 2.97 2.38 1lqqA13 CYS 36 HB3 -0.28 0.20 -0.16 -0.04 2.97 2.69 1lqqA13 GLN 37 H 0.15 0.58 0.33 -0.55 8.47 8.98 1lqqA13 GLN 37 HA -0.61 0.20 0.90 -0.75 4.36 4.09 1lqqA13 GLN 37 HB2 -0.42 -0.02 -0.15 -0.04 2.15 1.52 1lqqA13 GLN 37 HB3 -0.34 0.00 -0.04 -0.04 2.02 1.60 1lqqA13 GLN 37 HG2 -1.44 0.00 -0.10 -0.04 2.40 0.83 1lqqA13 GLN 37 HG3 -0.46 0.05 -0.22 -0.04 2.39 1.72 1lqqA13 GLN 37 HE21 -0.16 0.02 0.03 -0.04 6.97 6.82 1lqqA13 GLN 37 HE22 -0.44 -0.04 -0.05 -0.04 7.69 7.11 1lqqA13 TRP 38 H -0.37 0.29 0.17 -0.55 7.97 7.51 1lqqA13 TRP 38 HA -0.04 -0.01 1.05 -0.75 4.62 4.87 1lqqA13 TRP 38 HB2 -0.03 0.05 -0.03 -0.04 3.23 3.18 1lqqA13 TRP 38 HB3 -0.07 0.02 -0.03 -0.04 3.23 3.11 1lqqA13 TRP 38 HD1 -0.02 0.07 0.12 -0.04 7.22 7.35 1lqqA13 TRP 38 HE1 0.04 0.02 0.04 -0.04 10.20 10.26 1lqqA13 TRP 38 HE3 -0.12 0.00 -0.11 -0.04 7.59 7.32 1lqqA13 TRP 38 HZ2 0.05 0.00 0.01 -0.04 7.44 7.46 1lqqA13 TRP 38 HZ3 0.04 -0.02 0.01 -0.04 7.13 7.11 1lqqA13 TRP 38 HH2 0.04 -0.00 -0.00 -0.04 7.19 7.18 1lqqA13 ALA 39 H 0.11 0.09 -0.01 -0.55 8.40 8.04 1lqqA13 ALA 39 HA 0.04 -0.03 0.29 -0.75 4.34 3.89 1lqqA13 ALA 39 HB3 0.06 0.04 0.03 -0.04 1.41 1.50 1lqqA13 GLY 40 H 0.16 0.16 0.12 -0.55 8.43 8.32 1lqqA13 GLY 40 HA2 -0.14 0.28 0.90 -0.51 4.01 4.53 1lqqA13 GLY 40 HA3 -0.20 -0.05 0.27 -0.51 4.01 3.52 1lqqA13 LYS 41 H -0.21 -0.17 0.21 -0.55 8.42 7.69 1lqqA13 LYS 41 HA -0.12 0.22 0.65 -0.75 4.32 4.31 1lqqA13 LYS 41 HB2 -0.28 0.01 -0.29 -0.04 1.87 1.27 1lqqA13 LYS 41 HB3 -1.01 -0.01 -0.01 -0.04 1.79 0.72 1lqqA13 LYS 41 HG2 0.04 0.01 -0.02 -0.04 1.46 1.45 1lqqA13 LYS 41 HG3 0.02 -0.00 0.01 -0.04 1.46 1.45 1lqqA13 LYS 41 HD2 -0.01 -0.02 0.12 -0.04 1.69 1.74 1lqqA13 LYS 41 HD3 -0.05 0.19 0.17 -0.04 1.68 1.95 1lqqA13 LYS 41 HE2 0.04 -0.01 0.02 -0.04 2.99 2.99 1lqqA13 LYS 41 HE3 0.01 0.00 0.03 -0.04 2.99 2.99 1lqqA13 TYR 42 H -0.77 -0.07 0.16 -0.55 8.29 7.06 1lqqA13 TYR 42 HA 0.04 0.46 0.84 -0.75 4.56 5.15 1lqqA13 TYR 42 HB2 0.04 -0.01 -0.05 -0.04 3.06 3.00 1lqqA13 TYR 42 HB3 0.04 -0.02 -0.03 -0.04 2.98 2.93 1lqqA13 TYR 42 HD2 0.22 -0.01 -0.19 -0.04 7.15 7.13 1lqqA13 TYR 42 HE2 0.25 -0.08 0.02 -0.04 6.85 6.99 1lqqA13 GLY 43 H -0.04 -0.04 -0.01 -0.55 8.43 7.79 1lqqA13 GLY 43 HA2 -0.03 0.06 0.29 -0.51 4.01 3.82 1lqqA13 GLY 43 HA3 -0.05 0.26 0.95 -0.51 4.01 4.66 1lqqA13 ASN 44 H -0.14 0.32 0.27 -0.55 8.53 8.44 1lqqA13 ASN 44 HA -0.34 0.08 1.02 -0.75 4.76 4.77 1lqqA13 ASN 44 HB2 0.14 -0.04 0.25 -0.04 2.88 3.19 1lqqA13 ASN 44 HB3 -0.01 -0.02 0.12 -0.04 2.79 2.84 1lqqA13 ASN 44 HD21 -0.07 0.23 0.08 -0.04 7.03 7.23 1lqqA13 ASN 44 HD22 -0.16 -0.33 -0.07 -0.04 7.74 7.14 1lqqA13 ALA 45 H -0.20 0.84 0.38 -0.55 8.40 8.86 1lqqA13 ALA 45 HA -0.01 0.14 0.22 -0.75 4.34 3.94 1lqqA13 ALA 45 HB3 -0.04 0.01 0.10 -0.04 1.41 1.44 1lqqA13 CYS 46 H 0.19 0.10 0.15 -0.55 8.50 8.39 1lqqA13 CYS 46 HA 0.11 -0.01 0.64 -0.75 4.58 4.56 1lqqA13 CYS 46 HB2 0.03 -0.03 0.16 -0.04 2.97 3.10 1lqqA13 CYS 46 HB3 0.01 0.07 -0.04 -0.04 2.97 2.96 1lqqA13 TRP 47 H 0.23 0.65 0.59 -0.55 7.97 8.89 1lqqA13 TRP 47 HA -0.11 0.24 0.75 -0.75 4.62 4.74 1lqqA13 TRP 47 HB2 -0.05 -0.12 -0.01 -0.04 3.23 3.01 1lqqA13 TRP 47 HB3 -0.16 -0.03 0.00 -0.04 3.23 3.00 1lqqA13 TRP 47 HD1 -0.49 -0.03 -0.17 -0.04 7.22 6.49 1lqqA13 TRP 47 HE1 -0.16 0.02 -0.13 -0.04 10.20 9.90 1lqqA13 TRP 47 HE3 -0.74 0.02 -0.35 -0.04 7.59 6.48 1lqqA13 TRP 47 HZ2 -0.18 0.05 -0.13 -0.04 7.44 7.15 1lqqA13 TRP 47 HZ3 -0.96 -0.09 -0.10 -0.04 7.13 5.94 1lqqA13 TRP 47 HH2 -0.26 0.05 -0.07 -0.04 7.19 6.87 1lqqA13 CYS 48 H -0.34 0.66 0.34 -0.55 8.50 8.62 1lqqA13 CYS 48 HA -0.24 0.13 1.03 -0.75 4.58 4.75 1lqqA13 CYS 48 HB2 -0.18 0.01 0.04 -0.04 2.97 2.80 1lqqA13 CYS 48 HB3 -0.13 0.08 0.02 -0.04 2.97 2.89 1lqqA13 TYR 49 H -0.08 0.75 0.35 -0.55 8.29 8.76 1lqqA13 TYR 49 HA -0.26 0.00 0.83 -0.75 4.56 4.37 1lqqA13 TYR 49 HB2 -0.07 -0.05 0.06 -0.04 3.06 2.95 1lqqA13 TYR 49 HB3 -0.10 0.02 -0.05 -0.04 2.98 2.82 1lqqA13 TYR 49 HD2 -0.06 -0.02 -0.37 -0.04 7.15 6.66 1lqqA13 TYR 49 HE2 0.15 -0.00 -0.27 -0.04 6.85 6.68 1lqqA13 ALA 50 H -0.05 0.06 -0.08 -0.55 8.40 7.79 1lqqA13 ALA 50 HA -0.05 -0.01 0.27 -0.75 4.34 3.79 1lqqA13 ALA 50 HB3 -0.01 0.01 -0.01 -0.04 1.41 1.37 1lqqA13 LEU 51 H -0.10 0.45 0.09 -0.55 8.37 8.26 1lqqA13 LEU 51 HA -0.06 0.09 0.31 -0.75 4.35 3.93 1lqqA13 LEU 51 HB2 -0.09 -0.08 0.08 -0.04 1.64 1.51 1lqqA13 LEU 51 HB3 -0.06 -0.01 -0.10 -0.04 1.64 1.42 1lqqA13 LEU 51 HG -0.09 0.05 -0.10 -0.04 1.64 1.45 1lqqA13 LEU 51 HD13 -0.08 -0.00 -0.11 -0.04 0.93 0.70 1lqqA13 LEU 51 HD23 -0.20 -0.04 -0.25 -0.04 0.89 0.36 1lqqA13 PRO 52 HA -0.03 0.19 0.41 -0.51 4.44 4.51 1lqqA13 PRO 52 HB2 -0.02 -0.04 0.23 -0.04 2.28 2.40 1lqqA13 PRO 52 HB3 -0.03 0.39 0.19 -0.04 2.02 2.54 1lqqA13 PRO 52 HG2 -0.03 -0.14 -0.21 -0.04 2.03 1.61 1lqqA13 PRO 52 HG3 -0.03 0.32 -0.11 -0.04 2.03 2.17 1lqqA13 PRO 52 HD2 -0.04 -0.02 -0.11 -0.04 3.68 3.46 1lqqA13 PRO 52 HD3 -0.04 0.17 -0.56 -0.04 3.65 3.18 1lqqA13 ASP 53 H -0.04 0.26 -1.65 -0.55 8.40 6.43 1lqqA13 ASP 53 HA -0.04 0.01 0.19 -0.75 4.63 4.03 1lqqA13 ASP 53 HB2 -0.02 0.08 -0.27 -0.04 2.71 2.46 1lqqA13 ASP 53 HB3 -0.02 -0.02 -0.06 -0.04 2.70 2.55 1lqqA13 ASN 54 H -0.03 0.63 -0.64 -0.55 8.53 7.95 1lqqA13 ASN 54 HA -0.02 0.08 0.41 -0.75 4.76 4.47 1lqqA13 ASN 54 HB2 -0.02 -0.04 0.16 -0.04 2.88 2.95 1lqqA13 ASN 54 HB3 -0.02 0.01 0.10 -0.04 2.79 2.84 1lqqA13 ASN 54 HD21 -0.02 0.07 0.13 -0.04 7.03 7.18 1lqqA13 ASN 54 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 1lqqA13 VAL 55 H -0.03 0.04 -1.33 -0.55 8.24 6.37 1lqqA13 VAL 55 HA -0.02 0.24 0.70 -0.75 4.13 4.30 1lqqA13 VAL 55 HB -0.05 -0.13 -0.09 -0.04 2.12 1.82 1lqqA13 VAL 55 HG13 -0.03 -0.02 -0.18 -0.04 0.97 0.70 1lqqA13 VAL 55 HG23 -0.03 0.01 -0.29 -0.04 0.95 0.60 1lqqA13 PRO 56 HA -0.04 0.04 0.43 -0.51 4.44 4.36 1lqqA13 PRO 56 HB2 -0.04 0.03 0.11 -0.04 2.28 2.34 1lqqA13 PRO 56 HB3 -0.03 0.02 0.05 -0.04 2.02 2.01 1lqqA13 PRO 56 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.05 1lqqA13 PRO 56 HG3 -0.03 0.04 0.03 -0.04 2.03 2.04 1lqqA13 PRO 56 HD2 -0.02 0.08 0.15 -0.04 3.68 3.85 1lqqA13 PRO 56 HD3 -0.02 0.29 -0.26 -0.04 3.65 3.62 1lqqA13 ILE 57 H -0.05 0.22 0.20 -0.55 8.25 8.07 1lqqA13 ILE 57 HA -0.01 -0.26 0.42 -0.75 4.18 3.58 1lqqA13 ILE 57 HB -0.04 0.21 -0.05 -0.04 1.89 1.97 1lqqA13 ILE 57 HG12 -0.08 0.07 -0.28 -0.04 1.49 1.16 1lqqA13 ILE 57 HG13 -0.08 -0.04 -0.13 -0.04 1.21 0.91 1lqqA13 ILE 57 HG23 -0.08 0.05 -0.11 -0.04 0.93 0.75 1lqqA13 ILE 57 HD13 -0.06 0.00 -0.10 -0.04 0.88 0.68 1lqqA13 ARG 58 H -0.05 0.56 0.12 -0.55 8.46 8.54 1lqqA13 ARG 58 HA -0.18 0.15 0.91 -0.75 4.34 4.47 1lqqA13 ARG 58 HB2 -0.05 0.03 -0.33 -0.04 1.90 1.51 1lqqA13 ARG 58 HB3 -0.29 -0.04 -0.28 -0.04 1.80 1.15 1lqqA13 ARG 58 HG2 -0.08 -0.04 -0.82 -0.04 1.67 0.69 1lqqA13 ARG 58 HG3 -0.15 0.03 -0.26 -0.04 1.67 1.25 1lqqA13 ARG 58 HD2 -0.09 0.15 -0.09 -0.04 3.22 3.15 1lqqA13 ARG 58 HD3 -0.05 -0.11 -0.68 -0.04 3.22 2.34 1lqqA13 VAL 59 H -0.25 0.17 -0.01 -0.55 8.24 7.60 1lqqA13 VAL 59 HA -0.71 0.07 0.50 -0.75 4.13 3.23 1lqqA13 VAL 59 HB -0.02 0.02 0.11 -0.04 2.12 2.19 1lqqA13 VAL 59 HG13 -0.08 -0.02 -0.37 -0.04 0.97 0.46 1lqqA13 VAL 59 HG23 -0.08 0.02 -0.10 -0.04 0.95 0.75 1lqqA13 PRO 60 HA 0.02 0.18 0.60 -0.51 4.44 4.74 1lqqA13 PRO 60 HB2 -0.00 0.19 -0.07 -0.04 2.28 2.36 1lqqA13 PRO 60 HB3 -0.05 0.00 0.05 -0.04 2.02 1.98 1lqqA13 PRO 60 HG2 -0.03 -0.03 -0.39 -0.04 2.03 1.55 1lqqA13 PRO 60 HG3 -0.17 0.40 0.04 -0.04 2.03 2.26 1lqqA13 PRO 60 HD2 -0.20 0.11 -0.10 -0.04 3.68 3.46 1lqqA13 PRO 60 HD3 -0.32 -0.01 -0.07 -0.04 3.65 3.21 1lqqA13 GLY 61 H 0.12 0.16 -0.15 -0.55 8.43 8.01 1lqqA13 GLY 61 HA2 0.20 0.05 0.26 -0.51 4.01 4.01 1lqqA13 GLY 61 HA3 0.11 0.18 0.73 -0.51 4.01 4.51 1lqqA13 LYS 62 H 0.08 0.25 -0.36 -0.55 8.42 7.84 1lqqA13 LYS 62 HA 0.06 0.12 0.96 -0.75 4.32 4.70 1lqqA13 LYS 62 HB2 0.07 -0.03 -0.03 -0.04 1.87 1.84 1lqqA13 LYS 62 HB3 0.12 0.02 0.06 -0.04 1.79 1.95 1lqqA13 LYS 62 HG2 0.07 0.18 -0.01 -0.04 1.46 1.65 1lqqA13 LYS 62 HG3 0.05 -0.03 0.09 -0.04 1.46 1.52 1lqqA13 LYS 62 HD2 0.05 -0.02 -0.01 -0.04 1.69 1.67 1lqqA13 LYS 62 HD3 0.06 -0.00 -0.01 -0.04 1.68 1.69 1lqqA13 LYS 62 HE2 0.03 -0.02 0.01 -0.04 2.99 2.97 1lqqA13 LYS 62 HE3 0.03 -0.03 -0.00 -0.04 2.99 2.96 1lqqA13 CYS 63 H 0.01 0.11 0.16 -0.55 8.50 8.23 1lqqA13 CYS 63 HA -0.29 0.28 0.44 -0.75 4.58 4.26 1lqqA13 CYS 63 HB2 -0.05 0.02 0.22 -0.04 2.97 3.12 1lqqA13 CYS 63 HB3 -0.02 0.01 0.19 -0.04 2.97 3.11 1lqqA13 HIS 64 H -0.26 0.28 0.02 -0.55 8.41 7.91 1lqqA13 HIS 64 HA 0.03 0.07 0.28 -0.75 4.63 4.25 1lqqA13 HIS 64 HB2 0.04 -0.05 0.06 -0.04 3.26 3.27 1lqqA13 HIS 64 HB3 0.04 0.17 -0.09 -0.04 3.20 3.27 1lqqA13 HIS 64 HD2 0.04 0.06 -0.10 -0.04 6.97 6.92 1lqqA13 HIS 64 HE1 0.03 -0.08 -0.08 -0.04 7.75 7.57