============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. TYR 6 0.840 3.670 -0.335 5.348 -99.200 -91.000 TYR 11 0.840 -1.707 -15.131 -4.864 -99.200 -91.000 TYR 15 0.840 -1.309 -1.432 -4.972 -99.200 -91.000 PHE 18 1.000 11.784 3.564 -9.994 -99.200 -91.000 TYR 22 0.840 2.983 3.487 -8.413 -99.200 -91.000 TYR 36 0.840 4.768 6.605 3.952 -99.200 -91.000 TRP 39 1.040 12.217 4.998 -1.311 -99.200 -91.000 TRP6 39 1.020 10.408 3.894 -2.426 -99.200 -91.000 TYR 43 0.840 6.271 -3.236 4.503 -99.200 -91.000 TRP 48 1.040 1.185 4.652 5.199 -99.200 -91.000 TRP6 48 1.020 0.842 2.947 6.834 -99.200 -91.000 TYR 50 0.840 -0.345 8.197 6.705 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1lqiA16 MET 1 HA -0.01 -0.06 0.24 -0.75 4.52 3.94 1lqiA16 MET 1 HB2 -0.02 0.03 0.14 -0.04 2.15 2.27 1lqiA16 MET 1 HB3 -0.02 -0.20 0.07 -0.04 2.03 1.84 1lqiA16 MET 1 HG2 -0.01 0.01 0.02 -0.04 2.63 2.61 1lqiA16 MET 1 HG3 -0.01 0.01 0.06 -0.04 2.56 2.59 1lqiA16 MET 1 HE3 -0.01 0.00 0.02 -0.04 2.10 2.08 1lqiA16 VAL 2 H -0.01 0.17 0.13 -0.55 8.24 7.98 1lqiA16 VAL 2 HA -0.03 0.32 0.28 -0.75 4.13 3.95 1lqiA16 VAL 2 HB 0.01 -0.18 -0.11 -0.04 2.12 1.79 1lqiA16 VAL 2 HG13 -0.01 0.08 -0.23 -0.04 0.97 0.78 1lqiA16 VAL 2 HG23 0.01 -0.02 -0.10 -0.04 0.95 0.80 1lqiA16 ARG 3 H -0.05 0.16 0.15 -0.55 8.46 8.17 1lqiA16 ARG 3 HA -0.00 0.04 0.60 -0.75 4.34 4.23 1lqiA16 ARG 3 HB2 -0.05 -0.03 -0.06 -0.04 1.90 1.72 1lqiA16 ARG 3 HB3 -0.03 0.11 -0.31 -0.04 1.80 1.53 1lqiA16 ARG 3 HG2 -0.11 -0.03 0.12 -0.04 1.67 1.60 1lqiA16 ARG 3 HG3 -0.12 -0.05 -0.18 -0.04 1.67 1.27 1lqiA16 ARG 3 HD2 -0.04 -0.10 -0.32 -0.04 3.22 2.72 1lqiA16 ARG 3 HD3 -0.07 0.19 -0.85 -0.04 3.22 2.45 1lqiA16 ASP 4 H 0.04 0.19 0.14 -0.55 8.40 8.22 1lqiA16 ASP 4 HA -0.42 0.35 0.99 -0.75 4.63 4.80 1lqiA16 ASP 4 HB2 0.54 0.05 0.16 -0.04 2.71 3.42 1lqiA16 ASP 4 HB3 0.25 -0.04 0.16 -0.04 2.70 3.02 1lqiA16 ALA 5 H -1.12 0.52 0.33 -0.55 8.40 7.59 1lqiA16 ALA 5 HA -1.03 0.10 0.59 -0.75 4.34 3.25 1lqiA16 ALA 5 HB3 -0.21 0.03 -0.17 -0.04 1.41 1.03 1lqiA16 TYR 6 H 0.19 0.20 0.10 -0.55 8.29 8.22 1lqiA16 TYR 6 HA -0.26 0.06 0.60 -0.75 4.56 4.21 1lqiA16 TYR 6 HB2 -0.17 0.03 0.20 -0.04 3.06 3.08 1lqiA16 TYR 6 HB3 -0.34 0.03 0.04 -0.04 2.98 2.66 1lqiA16 TYR 6 HD2 -0.13 -0.03 -0.03 -0.04 7.15 6.92 1lqiA16 TYR 6 HE2 0.31 0.01 -0.08 -0.04 6.85 7.05 1lqiA16 ILE 7 H -0.35 0.21 0.34 -0.55 8.25 7.90 1lqiA16 ILE 7 HA -0.14 0.09 0.36 -0.75 4.18 3.74 1lqiA16 ILE 7 HB -0.33 -0.00 0.17 -0.04 1.89 1.69 1lqiA16 ILE 7 HG12 -0.02 0.12 -0.22 -0.04 1.49 1.33 1lqiA16 ILE 7 HG13 -0.15 0.14 0.04 -0.04 1.21 1.20 1lqiA16 ILE 7 HG23 -0.23 -0.05 0.14 -0.04 0.93 0.76 1lqiA16 ILE 7 HD13 -0.88 -0.03 -0.04 -0.04 0.88 -0.11 1lqiA16 ALA 8 H 0.01 0.36 0.15 -0.55 8.40 8.38 1lqiA16 ALA 8 HA 0.09 0.12 0.23 -0.75 4.34 4.03 1lqiA16 ALA 8 HB3 0.03 -0.05 -0.47 -0.04 1.41 0.89 1lqiA16 LYS 9 H 0.05 -0.17 0.04 -0.55 8.42 7.79 1lqiA16 LYS 9 HA 0.09 0.26 0.76 -0.75 4.32 4.67 1lqiA16 LYS 9 HB2 -0.12 0.41 -0.14 -0.04 1.87 1.98 1lqiA16 LYS 9 HB3 -0.05 -0.18 0.12 -0.04 1.79 1.63 1lqiA16 LYS 9 HG2 -0.90 0.08 -0.12 -0.04 1.46 0.48 1lqiA16 LYS 9 HG3 -0.33 -0.03 -0.01 -0.04 1.46 1.05 1lqiA16 LYS 9 HD2 0.01 0.02 0.12 -0.04 1.69 1.79 1lqiA16 LYS 9 HD3 0.06 0.11 0.04 -0.04 1.68 1.84 1lqiA16 LYS 9 HE2 -0.11 0.03 0.01 -0.04 2.99 2.88 1lqiA16 LYS 9 HE3 -0.05 -0.08 0.06 -0.04 2.99 2.88 1lqiA16 ASN 10 H 0.01 0.17 0.11 -0.55 8.53 8.27 1lqiA16 ASN 10 HA 0.09 0.08 0.37 -0.75 4.76 4.54 1lqiA16 ASN 10 HB2 0.33 0.04 0.02 -0.04 2.88 3.23 1lqiA16 ASN 10 HB3 0.09 0.03 0.14 -0.04 2.79 3.02 1lqiA16 ASN 10 HD21 0.11 0.04 0.02 -0.04 7.03 7.15 1lqiA16 ASN 10 HD22 0.02 0.17 0.02 -0.04 7.74 7.90 1lqiA16 TYR 11 H 0.21 0.09 -0.20 -0.55 8.29 7.84 1lqiA16 TYR 11 HA 0.00 0.28 0.92 -0.75 4.56 5.01 1lqiA16 TYR 11 HB2 -0.01 0.24 0.15 -0.04 3.06 3.40 1lqiA16 TYR 11 HB3 -0.00 -0.08 0.21 -0.04 2.98 3.07 1lqiA16 TYR 11 HD2 -0.01 -0.14 -0.33 -0.04 7.15 6.63 1lqiA16 TYR 11 HE2 -0.00 -0.00 -0.04 -0.04 6.85 6.76 1lqiA16 ASN 12 H 0.02 0.48 -0.14 -0.55 8.53 8.34 1lqiA16 ASN 12 HA 0.03 0.04 0.31 -0.75 4.76 4.39 1lqiA16 ASN 12 HB2 0.02 -0.12 -0.42 -0.04 2.88 2.32 1lqiA16 ASN 12 HB3 0.06 0.39 0.41 -0.04 2.79 3.60 1lqiA16 ASN 12 HD21 0.05 0.16 0.07 -0.04 7.03 7.27 1lqiA16 ASN 12 HD22 0.04 0.21 0.07 -0.04 7.74 8.02 1lqiA16 CYS 13 H 0.06 -0.08 -0.37 -0.55 8.50 7.56 1lqiA16 CYS 13 HA 0.06 0.17 0.71 -0.75 4.58 4.76 1lqiA16 CYS 13 HB2 0.00 -0.13 0.01 -0.04 2.97 2.81 1lqiA16 CYS 13 HB3 0.00 0.09 -0.00 -0.04 2.97 3.02 1lqiA16 VAL 14 H 0.07 0.09 0.11 -0.55 8.24 7.96 1lqiA16 VAL 14 HA 0.13 0.60 0.51 -0.75 4.13 4.62 1lqiA16 VAL 14 HB 0.08 -0.14 0.03 -0.04 2.12 2.05 1lqiA16 VAL 14 HG13 -0.08 0.02 -0.05 -0.04 0.97 0.82 1lqiA16 VAL 14 HG23 0.15 -0.02 -0.11 -0.04 0.95 0.92 1lqiA16 TYR 15 H 0.33 0.26 0.10 -0.55 8.29 8.44 1lqiA16 TYR 15 HA 0.07 0.11 0.43 -0.75 4.56 4.42 1lqiA16 TYR 15 HB2 0.04 0.00 0.20 -0.04 3.06 3.26 1lqiA16 TYR 15 HB3 0.20 -0.03 0.05 -0.04 2.98 3.15 1lqiA16 TYR 15 HD2 0.10 0.05 -0.14 -0.04 7.15 7.12 1lqiA16 TYR 15 HE2 0.02 0.23 -0.10 -0.04 6.85 6.96 1lqiA16 GLU 16 H 0.02 0.35 0.10 -0.55 8.60 8.52 1lqiA16 GLU 16 HA 0.11 0.25 0.43 -0.75 4.29 4.32 1lqiA16 GLU 16 HB2 -0.08 0.03 0.06 -0.04 2.09 2.07 1lqiA16 GLU 16 HB3 -0.01 -0.00 0.12 -0.04 1.99 2.06 1lqiA16 GLU 16 HG2 -0.06 -0.09 0.12 -0.04 2.34 2.27 1lqiA16 GLU 16 HG3 -0.10 -0.01 -0.02 -0.04 2.34 2.17 1lqiA16 CYS 17 H 0.25 0.23 0.05 -0.55 8.50 8.48 1lqiA16 CYS 17 HA -0.50 0.21 0.83 -0.75 4.58 4.36 1lqiA16 CYS 17 HB2 0.20 -0.27 0.12 -0.04 2.97 2.98 1lqiA16 CYS 17 HB3 0.27 0.14 -0.13 -0.04 2.97 3.21 1lqiA16 PHE 18 H 0.20 -0.03 0.19 -0.55 8.34 8.15 1lqiA16 PHE 18 HA 0.33 0.26 0.89 -0.75 4.62 5.34 1lqiA16 PHE 18 HB2 0.02 -0.00 0.01 -0.04 3.15 3.13 1lqiA16 PHE 18 HB3 0.12 -0.02 -0.01 -0.04 3.06 3.12 1lqiA16 PHE 18 HD2 0.10 -0.01 0.05 -0.04 7.28 7.37 1lqiA16 PHE 18 HE2 0.03 0.00 0.01 -0.04 7.38 7.38 1lqiA16 PHE 18 HZ 0.01 0.00 0.01 -0.04 7.32 7.29 1lqiA16 ARG 19 H 0.29 -0.03 0.23 -0.55 8.46 8.40 1lqiA16 ARG 19 HA 0.06 0.25 0.75 -0.75 4.34 4.65 1lqiA16 ARG 19 HB2 0.15 -0.07 0.07 -0.04 1.90 2.00 1lqiA16 ARG 19 HB3 0.07 0.00 0.11 -0.04 1.80 1.94 1lqiA16 ARG 19 HG2 0.20 0.13 0.02 -0.04 1.67 1.99 1lqiA16 ARG 19 HG3 0.28 -0.10 -0.79 -0.04 1.67 1.02 1lqiA16 ARG 19 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.20 1lqiA16 ARG 19 HD3 0.05 0.07 -0.02 -0.04 3.22 3.27 1lqiA16 ASP 20 H -0.16 0.27 0.16 -0.55 8.40 8.13 1lqiA16 ASP 20 HA -0.11 -0.03 0.36 -0.75 4.63 4.09 1lqiA16 ASP 20 HB2 -0.09 0.02 0.22 -0.04 2.71 2.82 1lqiA16 ASP 20 HB3 -0.01 0.11 0.02 -0.04 2.70 2.79 1lqiA16 ALA 21 H 0.03 -0.05 -0.68 -0.55 8.40 7.16 1lqiA16 ALA 21 HA 0.03 0.11 0.38 -0.75 4.34 4.11 1lqiA16 ALA 21 HB3 0.06 0.01 0.02 -0.04 1.41 1.45 1lqiA16 TYR 22 H 0.21 0.17 -0.05 -0.55 8.29 8.07 1lqiA16 TYR 22 HA 0.06 0.07 0.33 -0.75 4.56 4.27 1lqiA16 TYR 22 HB2 0.13 -0.14 0.24 -0.04 3.06 3.25 1lqiA16 TYR 22 HB3 0.09 -0.09 0.19 -0.04 2.98 3.12 1lqiA16 TYR 22 HD2 0.12 -0.02 -0.08 -0.04 7.15 7.12 1lqiA16 TYR 22 HE2 0.18 0.03 -0.08 -0.04 6.85 6.93 1lqiA16 CYS 23 H 0.25 0.11 -0.16 -0.55 8.50 8.15 1lqiA16 CYS 23 HA 0.03 0.01 0.25 -0.75 4.58 4.11 1lqiA16 CYS 23 HB2 0.06 -0.10 -0.14 -0.04 2.97 2.75 1lqiA16 CYS 23 HB3 0.00 0.07 -0.43 -0.04 2.97 2.57 1lqiA16 ASN 24 H 0.02 0.35 -0.35 -0.55 8.53 8.01 1lqiA16 ASN 24 HA 0.01 -0.18 0.42 -0.75 4.76 4.25 1lqiA16 ASN 24 HB2 0.03 0.12 0.27 -0.04 2.88 3.26 1lqiA16 ASN 24 HB3 0.00 0.22 0.26 -0.04 2.79 3.23 1lqiA16 ASN 24 HD21 0.02 -0.20 0.18 -0.04 7.03 6.99 1lqiA16 ASN 24 HD22 0.00 0.05 0.03 -0.04 7.74 7.79 1lqiA16 GLU 25 H -0.07 0.54 -0.11 -0.55 8.60 8.41 1lqiA16 GLU 25 HA -0.07 -0.01 0.39 -0.75 4.29 3.85 1lqiA16 GLU 25 HB2 -0.16 0.17 0.22 -0.04 2.09 2.28 1lqiA16 GLU 25 HB3 -0.14 -0.04 -0.02 -0.04 1.99 1.74 1lqiA16 GLU 25 HG2 -0.06 -0.04 0.01 -0.04 2.34 2.21 1lqiA16 GLU 25 HG3 -0.05 -0.00 0.03 -0.04 2.34 2.28 1lqiA16 LEU 26 H -0.21 0.47 -0.11 -0.55 8.37 7.98 1lqiA16 LEU 26 HA -0.18 -0.00 0.35 -0.75 4.35 3.76 1lqiA16 LEU 26 HB2 -0.28 -0.04 0.02 -0.04 1.64 1.31 1lqiA16 LEU 26 HB3 -0.20 -0.02 0.21 -0.04 1.64 1.58 1lqiA16 LEU 26 HG -0.42 0.03 -0.23 -0.04 1.64 0.99 1lqiA16 LEU 26 HD13 -0.11 -0.00 -0.04 -0.04 0.93 0.74 1lqiA16 LEU 26 HD23 -0.90 -0.01 -0.04 -0.04 0.89 -0.09 1lqiA16 CYS 27 H -0.18 0.37 -0.00 -0.55 8.50 8.14 1lqiA16 CYS 27 HA -0.20 -0.00 0.29 -0.75 4.58 3.91 1lqiA16 CYS 27 HB2 -0.17 -0.06 0.06 -0.04 2.97 2.75 1lqiA16 CYS 27 HB3 -0.09 -0.01 -0.17 -0.04 2.97 2.66 1lqiA16 THR 28 H -0.07 0.40 -0.29 -0.55 8.28 7.77 1lqiA16 THR 28 HA -0.05 0.06 0.13 -0.75 4.39 3.78 1lqiA16 THR 28 HB -0.04 -0.04 -0.02 -0.04 4.32 4.18 1lqiA16 THR 28 HG23 -0.02 -0.04 -0.12 -0.04 1.22 1.00 1lqiA16 LYS 29 H -0.09 0.52 -0.35 -0.55 8.42 7.94 1lqiA16 LYS 29 HA -0.05 -0.05 0.44 -0.75 4.32 3.91 1lqiA16 LYS 29 HB2 -0.10 0.39 0.37 -0.04 1.87 2.48 1lqiA16 LYS 29 HB3 -0.08 -0.09 0.03 -0.04 1.79 1.61 1lqiA16 LYS 29 HG2 -0.04 -0.06 0.06 -0.04 1.46 1.37 1lqiA16 LYS 29 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.39 1lqiA16 LYS 29 HD2 -0.09 0.07 -0.11 -0.04 1.69 1.52 1lqiA16 LYS 29 HD3 -0.05 -0.06 -0.03 -0.04 1.68 1.50 1lqiA16 LYS 29 HE2 -0.03 -0.04 -0.01 -0.04 2.99 2.87 1lqiA16 LYS 29 HE3 -0.04 0.00 -0.00 -0.04 2.99 2.91 1lqiA16 ASN 30 H -0.11 0.55 -0.06 -0.55 8.53 8.36 1lqiA16 ASN 30 HA -0.07 -0.02 0.42 -0.75 4.76 4.34 1lqiA16 ASN 30 HB2 -0.14 0.15 0.16 -0.04 2.88 3.01 1lqiA16 ASN 30 HB3 -0.11 -0.04 0.03 -0.04 2.79 2.63 1lqiA16 ASN 30 HD21 -0.20 0.23 -0.21 -0.04 7.03 6.80 1lqiA16 ASN 30 HD22 -0.23 -0.08 -0.08 -0.04 7.74 7.30 1lqiA16 GLY 31 H -0.06 0.32 -0.64 -0.55 8.43 7.49 1lqiA16 GLY 31 HA2 -0.04 0.02 0.33 -0.51 4.01 3.81 1lqiA16 GLY 31 HA3 -0.04 0.08 0.90 -0.51 4.01 4.44 1lqiA16 ALA 32 H -0.06 0.17 0.05 -0.55 8.40 8.01 1lqiA16 ALA 32 HA -0.04 0.32 0.86 -0.75 4.34 4.72 1lqiA16 ALA 32 HB3 -0.08 -0.04 -0.16 -0.04 1.41 1.08 1lqiA16 SER 33 H -0.00 0.41 0.24 -0.55 8.46 8.56 1lqiA16 SER 33 HA -0.00 0.19 0.86 -0.75 4.49 4.78 1lqiA16 SER 33 HB2 0.01 0.05 0.03 -0.04 3.95 4.00 1lqiA16 SER 33 HB3 0.04 -0.12 0.01 -0.04 3.93 3.82 1lqiA16 SER 34 H 0.07 0.30 0.20 -0.55 8.46 8.48 1lqiA16 SER 34 HA 0.03 0.21 0.64 -0.75 4.49 4.62 1lqiA16 SER 34 HB2 0.06 0.02 0.11 -0.04 3.95 4.10 1lqiA16 SER 34 HB3 0.04 0.02 -0.40 -0.04 3.93 3.55 1lqiA16 GLY 35 H 0.11 0.24 0.19 -0.55 8.43 8.42 1lqiA16 GLY 35 HA2 0.15 -0.08 0.67 -0.51 4.01 4.25 1lqiA16 GLY 35 HA3 -0.01 0.09 0.23 -0.51 4.01 3.80 1lqiA16 TYR 36 H 0.08 0.39 0.22 -0.55 8.29 8.43 1lqiA16 TYR 36 HA 0.00 0.23 0.96 -0.75 4.56 5.00 1lqiA16 TYR 36 HB2 -0.02 -0.02 0.16 -0.04 3.06 3.14 1lqiA16 TYR 36 HB3 0.13 -0.00 -0.12 -0.04 2.98 2.94 1lqiA16 TYR 36 HD2 0.14 0.02 -0.09 -0.04 7.15 7.17 1lqiA16 TYR 36 HE2 -0.82 0.03 -0.29 -0.04 6.85 5.74 1lqiA16 CYS 37 H 0.14 0.15 0.18 -0.55 8.50 8.42 1lqiA16 CYS 37 HA -0.13 0.13 1.06 -0.75 4.58 4.90 1lqiA16 CYS 37 HB2 -0.74 -0.12 -0.02 -0.04 2.97 2.05 1lqiA16 CYS 37 HB3 -1.16 0.11 -0.21 -0.04 2.97 1.67 1lqiA16 GLN 38 H 0.17 0.31 -0.14 -0.55 8.47 8.26 1lqiA16 GLN 38 HA 0.49 0.12 0.50 -0.75 4.36 4.72 1lqiA16 GLN 38 HB2 0.37 -0.06 -0.09 -0.04 2.15 2.34 1lqiA16 GLN 38 HB3 0.64 -0.14 0.04 -0.04 2.02 2.52 1lqiA16 GLN 38 HG2 0.47 0.05 -0.07 -0.04 2.40 2.81 1lqiA16 GLN 38 HG3 0.93 -0.06 -0.09 -0.04 2.39 3.13 1lqiA16 GLN 38 HE21 0.20 1.02 -0.23 -0.04 6.97 7.91 1lqiA16 GLN 38 HE22 0.26 -0.10 -0.10 -0.04 7.69 7.70 1lqiA16 TRP 39 H 0.51 0.27 0.12 -0.55 7.97 8.32 1lqiA16 TRP 39 HA 0.10 -0.03 0.45 -0.75 4.62 4.38 1lqiA16 TRP 39 HB2 0.11 0.01 0.19 -0.04 3.23 3.49 1lqiA16 TRP 39 HB3 0.07 0.03 0.00 -0.04 3.23 3.29 1lqiA16 TRP 39 HD1 0.07 0.01 0.01 -0.04 7.22 7.26 1lqiA16 TRP 39 HE1 0.09 0.03 0.01 -0.04 10.20 10.29 1lqiA16 TRP 39 HE3 0.12 -0.05 -0.99 -0.04 7.59 6.63 1lqiA16 TRP 39 HZ2 0.11 0.31 -0.26 -0.04 7.44 7.56 1lqiA16 TRP 39 HZ3 0.06 0.12 -0.42 -0.04 7.13 6.85 1lqiA16 TRP 39 HH2 -0.00 0.02 -0.83 -0.04 7.19 6.33 1lqiA16 ALA 40 H 0.01 0.09 0.01 -0.55 8.40 7.96 1lqiA16 ALA 40 HA -0.02 -0.10 0.40 -0.75 4.34 3.87 1lqiA16 ALA 40 HB3 0.06 -0.03 -0.11 -0.04 1.41 1.29 1lqiA16 GLY 41 H -0.03 0.12 0.20 -0.55 8.43 8.18 1lqiA16 GLY 41 HA2 -0.06 0.11 0.31 -0.51 4.01 3.86 1lqiA16 GLY 41 HA3 -0.05 0.04 0.36 -0.51 4.01 3.85 1lqiA16 LYS 42 H -0.60 0.19 0.12 -0.55 8.42 7.57 1lqiA16 LYS 42 HA -0.28 0.13 0.47 -0.75 4.32 3.89 1lqiA16 LYS 42 HB2 -1.34 -0.05 0.13 -0.04 1.87 0.57 1lqiA16 LYS 42 HB3 -0.41 0.09 0.04 -0.04 1.79 1.47 1lqiA16 LYS 42 HG2 -0.19 0.05 0.05 -0.04 1.46 1.33 1lqiA16 LYS 42 HG3 -0.27 -0.07 0.06 -0.04 1.46 1.14 1lqiA16 LYS 42 HD2 -0.23 -0.01 0.03 -0.04 1.69 1.44 1lqiA16 LYS 42 HD3 -0.11 0.04 0.02 -0.04 1.68 1.59 1lqiA16 LYS 42 HE2 -0.12 -0.03 0.03 -0.04 2.99 2.82 1lqiA16 LYS 42 HE3 -0.04 0.02 0.01 -0.04 2.99 2.94 1lqiA16 TYR 43 H -1.44 0.06 -0.22 -0.55 8.29 6.14 1lqiA16 TYR 43 HA -0.00 0.25 0.67 -0.75 4.56 4.72 1lqiA16 TYR 43 HB2 0.10 -0.06 -0.11 -0.04 3.06 2.95 1lqiA16 TYR 43 HB3 0.04 0.06 0.03 -0.04 2.98 3.06 1lqiA16 TYR 43 HD2 0.06 0.09 -0.16 -0.04 7.15 7.10 1lqiA16 TYR 43 HE2 -0.13 0.08 -0.05 -0.04 6.85 6.70 1lqiA16 GLY 44 H -0.11 0.24 -0.81 -0.55 8.43 7.20 1lqiA16 GLY 44 HA2 -0.05 -0.06 0.35 -0.51 4.01 3.74 1lqiA16 GLY 44 HA3 -0.05 0.09 0.40 -0.51 4.01 3.94 1lqiA16 ASN 45 H -0.07 0.24 0.18 -0.55 8.53 8.34 1lqiA16 ASN 45 HA 0.12 0.23 0.82 -0.75 4.76 5.18 1lqiA16 ASN 45 HB2 -0.43 -0.02 0.19 -0.04 2.88 2.58 1lqiA16 ASN 45 HB3 -0.55 0.05 0.18 -0.04 2.79 2.43 1lqiA16 ASN 45 HD21 -1.91 0.12 0.01 -0.04 7.03 5.21 1lqiA16 ASN 45 HD22 -2.89 -0.02 -0.02 -0.04 7.74 4.77 1lqiA16 ALA 46 H 0.47 0.42 -0.20 -0.55 8.40 8.54 1lqiA16 ALA 46 HA 0.23 0.18 0.38 -0.75 4.34 4.37 1lqiA16 ALA 46 HB3 0.34 -0.02 -0.13 -0.04 1.41 1.56 1lqiA16 CYS 47 H 0.15 0.12 -0.07 -0.55 8.50 8.15 1lqiA16 CYS 47 HA 0.02 0.09 0.99 -0.75 4.58 4.93 1lqiA16 CYS 47 HB2 0.24 0.05 -0.03 -0.04 2.97 3.19 1lqiA16 CYS 47 HB3 0.23 -0.08 0.22 -0.04 2.97 3.30 1lqiA16 TRP 48 H -0.36 0.29 0.20 -0.55 7.97 7.55 1lqiA16 TRP 48 HA -0.73 0.08 0.63 -0.75 4.62 3.85 1lqiA16 TRP 48 HB2 -1.22 -0.03 -0.11 -0.04 3.23 1.83 1lqiA16 TRP 48 HB3 -2.02 -0.04 -0.06 -0.04 3.23 1.06 1lqiA16 TRP 48 HD1 -0.45 -0.17 -0.35 -0.04 7.22 6.21 1lqiA16 TRP 48 HE1 -2.95 -0.04 -0.24 -0.04 10.20 6.92 1lqiA16 TRP 48 HE3 -2.44 -0.04 -0.24 -0.04 7.59 4.83 1lqiA16 TRP 48 HZ2 -0.26 -0.02 -0.17 -0.04 7.44 6.94 1lqiA16 TRP 48 HZ3 0.30 -0.02 -0.04 -0.04 7.13 7.33 1lqiA16 TRP 48 HH2 0.00 0.14 -0.04 -0.04 7.19 7.26 1lqiA16 CYS 49 H -1.25 0.50 0.34 -0.55 8.50 7.55 1lqiA16 CYS 49 HA -0.30 0.10 1.15 -0.75 4.58 4.77 1lqiA16 CYS 49 HB2 -0.33 -0.02 0.02 -0.04 2.97 2.60 1lqiA16 CYS 49 HB3 -0.50 -0.00 0.25 -0.04 2.97 2.68 1lqiA16 TYR 50 H 0.03 0.48 0.27 -0.55 8.29 8.52 1lqiA16 TYR 50 HA -0.02 -0.01 0.63 -0.75 4.56 4.40 1lqiA16 TYR 50 HB2 0.12 0.05 -0.04 -0.04 3.06 3.15 1lqiA16 TYR 50 HB3 0.09 0.02 -0.08 -0.04 2.98 2.97 1lqiA16 TYR 50 HD2 0.34 -0.05 -0.06 -0.04 7.15 7.34 1lqiA16 TYR 50 HE2 0.24 0.01 -0.07 -0.04 6.85 7.00 1lqiA16 ALA 51 H 0.20 0.07 0.02 -0.55 8.40 8.14 1lqiA16 ALA 51 HA 0.04 -0.02 0.22 -0.75 4.34 3.83 1lqiA16 ALA 51 HB3 0.05 -0.00 0.02 -0.04 1.41 1.44 1lqiA16 LEU 52 H -0.09 0.20 -0.14 -0.55 8.37 7.79 1lqiA16 LEU 52 HA -0.10 0.20 0.66 -0.75 4.35 4.36 1lqiA16 LEU 52 HB2 -0.23 -0.08 -0.09 -0.04 1.64 1.20 1lqiA16 LEU 52 HB3 -0.18 0.14 0.13 -0.04 1.64 1.69 1lqiA16 LEU 52 HG -0.12 0.24 -0.23 -0.04 1.64 1.49 1lqiA16 LEU 52 HD13 -0.17 -0.02 -0.05 -0.04 0.93 0.65 1lqiA16 LEU 52 HD23 -0.19 -0.01 -0.14 -0.04 0.89 0.52 1lqiA16 PRO 53 HA -0.04 0.47 0.30 -0.51 4.44 4.66 1lqiA16 PRO 53 HB2 -0.04 -0.18 0.03 -0.04 2.28 2.05 1lqiA16 PRO 53 HB3 -0.03 0.17 0.15 -0.04 2.02 2.26 1lqiA16 PRO 53 HG2 -0.06 -0.07 -0.01 -0.04 2.03 1.84 1lqiA16 PRO 53 HG3 -0.05 0.27 0.01 -0.04 2.03 2.21 1lqiA16 PRO 53 HD2 -0.09 -0.02 -0.06 -0.04 3.68 3.47 1lqiA16 PRO 53 HD3 -0.06 0.42 -0.38 -0.04 3.65 3.59 1lqiA16 ASP 54 H -0.03 0.18 -0.10 -0.55 8.40 7.90 1lqiA16 ASP 54 HA -0.04 0.11 0.24 -0.75 4.63 4.18 1lqiA16 ASP 54 HB2 -0.02 0.01 0.04 -0.04 2.71 2.70 1lqiA16 ASP 54 HB3 -0.02 0.00 0.04 -0.04 2.70 2.68 1lqiA16 ASN 55 H -0.03 0.03 -0.87 -0.55 8.53 7.11 1lqiA16 ASN 55 HA -0.02 0.04 0.38 -0.75 4.76 4.40 1lqiA16 ASN 55 HB2 -0.02 -0.03 0.09 -0.04 2.88 2.88 1lqiA16 ASN 55 HB3 -0.02 -0.06 0.02 -0.04 2.79 2.68 1lqiA16 ASN 55 HD21 -0.02 -0.08 -0.02 -0.04 7.03 6.86 1lqiA16 ASN 55 HD22 -0.03 0.09 -0.05 -0.04 7.74 7.70 1lqiA16 VAL 56 H -0.05 0.35 -0.66 -0.55 8.24 7.34 1lqiA16 VAL 56 HA -0.04 0.15 0.85 -0.75 4.13 4.35 1lqiA16 VAL 56 HB -0.09 0.00 -0.03 -0.04 2.12 1.96 1lqiA16 VAL 56 HG13 -0.10 -0.01 -0.05 -0.04 0.97 0.77 1lqiA16 VAL 56 HG23 -0.07 -0.04 -0.17 -0.04 0.95 0.63 1lqiA16 PRO 57 HA -0.03 0.06 0.41 -0.51 4.44 4.37 1lqiA16 PRO 57 HB2 -0.01 0.04 -0.05 -0.04 2.28 2.21 1lqiA16 PRO 57 HB3 -0.02 0.01 0.04 -0.04 2.02 2.02 1lqiA16 PRO 57 HG2 0.02 0.04 -0.00 -0.04 2.03 2.04 1lqiA16 PRO 57 HG3 -0.00 0.02 0.02 -0.04 2.03 2.03 1lqiA16 PRO 57 HD2 -0.01 0.08 0.20 -0.04 3.68 3.91 1lqiA16 PRO 57 HD3 -0.02 0.23 0.15 -0.04 3.65 3.97 1lqiA16 ILE 58 H -0.03 0.11 0.08 -0.55 8.25 7.87 1lqiA16 ILE 58 HA -0.06 0.04 0.74 -0.75 4.18 4.15 1lqiA16 ILE 58 HB -0.07 -0.13 -0.09 -0.04 1.89 1.56 1lqiA16 ILE 58 HG12 -0.03 0.04 -0.07 -0.04 1.49 1.39 1lqiA16 ILE 58 HG13 -0.01 -0.03 -0.29 -0.04 1.21 0.83 1lqiA16 ILE 58 HG23 -0.12 0.04 -0.30 -0.04 0.93 0.51 1lqiA16 ILE 58 HD13 0.01 0.02 -0.13 -0.04 0.88 0.73 1lqiA16 ARG 59 H 0.00 0.22 0.02 -0.55 8.46 8.16 1lqiA16 ARG 59 HA 0.03 0.02 0.50 -0.75 4.34 4.13 1lqiA16 ARG 59 HB2 0.02 0.05 -0.06 -0.04 1.90 1.87 1lqiA16 ARG 59 HB3 0.04 -0.16 0.19 -0.04 1.80 1.84 1lqiA16 ARG 59 HG2 0.02 -0.14 -0.05 -0.04 1.67 1.46 1lqiA16 ARG 59 HG3 0.05 0.03 -0.36 -0.04 1.67 1.36 1lqiA16 ARG 59 HD2 0.07 0.12 -0.00 -0.04 3.22 3.37 1lqiA16 ARG 59 HD3 0.05 -0.10 0.09 -0.04 3.22 3.21 1lqiA16 VAL 60 H 0.03 0.12 0.17 -0.55 8.24 8.01 1lqiA16 VAL 60 HA 0.03 0.12 0.59 -0.75 4.13 4.12 1lqiA16 VAL 60 HB 0.01 0.02 0.05 -0.04 2.12 2.17 1lqiA16 VAL 60 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 1lqiA16 VAL 60 HG23 0.01 -0.00 -0.18 -0.04 0.95 0.74 1lqiA16 PRO 61 HA 0.04 0.07 0.45 -0.51 4.44 4.48 1lqiA16 PRO 61 HB2 0.02 0.02 0.17 -0.04 2.28 2.44 1lqiA16 PRO 61 HB3 0.03 0.01 0.12 -0.04 2.02 2.14 1lqiA16 PRO 61 HG2 0.02 0.03 0.15 -0.04 2.03 2.19 1lqiA16 PRO 61 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 1lqiA16 PRO 61 HD2 0.02 0.08 0.16 -0.04 3.68 3.90 1lqiA16 PRO 61 HD3 0.03 0.14 0.18 -0.04 3.65 3.96 1lqiA16 GLY 62 H 0.04 0.41 0.30 -0.55 8.43 8.64 1lqiA16 GLY 62 HA2 0.02 0.02 0.38 -0.51 4.01 3.92 1lqiA16 GLY 62 HA3 0.02 -0.00 0.33 -0.51 4.01 3.85 1lqiA16 LYS 63 H 0.03 0.07 0.10 -0.55 8.42 8.06 1lqiA16 LYS 63 HA 0.03 0.18 0.81 -0.75 4.32 4.58 1lqiA16 LYS 63 HB2 0.03 -0.02 0.20 -0.04 1.87 2.03 1lqiA16 LYS 63 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 1lqiA16 LYS 63 HG2 0.05 -0.01 -0.15 -0.04 1.46 1.31 1lqiA16 LYS 63 HG3 0.05 0.04 -0.10 -0.04 1.46 1.41 1lqiA16 LYS 63 HD2 0.02 -0.00 0.01 -0.04 1.69 1.68 1lqiA16 LYS 63 HD3 0.03 -0.02 0.01 -0.04 1.68 1.66 1lqiA16 LYS 63 HE2 0.04 -0.00 -0.05 -0.04 2.99 2.94 1lqiA16 LYS 63 HE3 0.04 0.02 -0.05 -0.04 2.99 2.96 1lqiA16 CYS 64 H 0.04 0.17 0.20 -0.55 8.50 8.36 1lqiA16 CYS 64 HA 0.10 0.47 0.71 -0.75 4.58 5.10 1lqiA16 CYS 64 HB2 0.07 0.32 -0.45 -0.04 2.97 2.87 1lqiA16 CYS 64 HB3 0.06 -0.10 -0.21 -0.04 2.97 2.67 1lqiA16 ARG 65 H 0.15 0.35 0.10 -0.55 8.46 8.50 1lqiA16 ARG 65 HA -0.04 0.24 0.72 -0.75 4.34 4.52 1lqiA16 ARG 65 HB2 -0.04 0.06 -0.08 -0.04 1.90 1.80 1lqiA16 ARG 65 HB3 0.04 0.00 0.03 -0.04 1.80 1.83 1lqiA16 ARG 65 HG2 -0.28 0.01 0.05 -0.04 1.67 1.42 1lqiA16 ARG 65 HG3 -0.54 0.02 0.01 -0.04 1.67 1.12 1lqiA16 ARG 65 HD2 -2.62 0.04 -0.02 -0.04 3.22 0.57 1lqiA16 ARG 65 HD3 -0.48 -0.09 0.03 -0.04 3.22 2.64