============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TRP 17 1.040 -11.580 -6.348 7.370 -99.200 -91.000 TRP6 17 1.020 -12.015 -6.317 9.689 -99.200 -91.000 HIS 19 0.900 -2.827 -0.065 7.298 -99.200 -91.000 PHE 29 1.000 -4.748 0.661 2.624 -99.200 -91.000 TRP 45 1.040 5.545 -7.534 5.151 -99.200 -91.000 TRP6 45 1.020 4.194 -5.680 5.701 -99.200 -91.000 TRP 46 1.040 2.787 -9.349 -1.798 -99.200 -91.000 TRP6 46 1.020 0.533 -10.042 -1.777 -99.200 -91.000 TRP 47 1.040 5.191 0.287 -4.243 -99.200 -91.000 TRP6 47 1.020 6.437 1.637 -2.762 -99.200 -91.000 TRP 56 1.040 6.927 1.216 1.814 -99.200 -91.000 TRP6 56 1.020 8.638 -0.323 1.293 -99.200 -91.000 PHE 57 1.000 -0.765 -2.987 -0.665 -99.200 -91.000 PHE 61 1.000 -4.056 -5.080 7.987 -99.200 -91.000 TRP 65 1.040 -9.588 -6.812 -7.839 -99.200 -91.000 TRP6 65 1.020 -10.317 -5.477 -9.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ysqA14 GLY 1 HA2 -0.01 -0.11 0.20 -0.51 4.01 3.58 2ysqA14 GLY 1 HA3 -0.01 -0.03 0.14 -0.51 4.01 3.60 2ysqA14 SER 2 H -0.01 0.12 -0.02 -0.55 8.46 8.00 2ysqA14 SER 2 HA -0.02 0.07 0.60 -0.75 4.49 4.39 2ysqA14 SER 2 HB2 -0.01 -0.04 -0.07 -0.04 3.95 3.79 2ysqA14 SER 2 HB3 -0.01 -0.02 0.00 -0.04 3.93 3.86 2ysqA14 SER 3 H -0.03 0.20 0.13 -0.55 8.46 8.22 2ysqA14 SER 3 HA -0.02 0.22 0.93 -0.75 4.49 4.87 2ysqA14 SER 3 HB2 -0.04 0.00 0.03 -0.04 3.95 3.90 2ysqA14 SER 3 HB3 -0.03 -0.04 0.03 -0.04 3.93 3.85 2ysqA14 GLY 4 H -0.02 0.13 0.01 -0.55 8.43 8.00 2ysqA14 GLY 4 HA2 -0.03 0.06 0.45 -0.51 4.01 3.98 2ysqA14 GLY 4 HA3 -0.02 0.09 0.38 -0.51 4.01 3.95 2ysqA14 SER 5 H -0.03 0.25 0.13 -0.55 8.46 8.27 2ysqA14 SER 5 HA -0.02 0.16 0.71 -0.75 4.49 4.58 2ysqA14 SER 5 HB2 -0.02 -0.02 -0.23 -0.04 3.95 3.64 2ysqA14 SER 5 HB3 -0.02 -0.02 -0.02 -0.04 3.93 3.83 2ysqA14 SER 6 H -0.02 0.28 0.13 -0.55 8.46 8.31 2ysqA14 SER 6 HA -0.03 0.04 0.60 -0.75 4.49 4.35 2ysqA14 SER 6 HB2 -0.02 -0.03 -0.11 -0.04 3.95 3.75 2ysqA14 SER 6 HB3 -0.03 0.05 -0.06 -0.04 3.93 3.85 2ysqA14 GLY 7 H -0.03 0.08 0.15 -0.55 8.43 8.09 2ysqA14 GLY 7 HA2 -0.02 0.14 0.54 -0.51 4.01 4.16 2ysqA14 GLY 7 HA3 -0.02 0.03 0.29 -0.51 4.01 3.80 2ysqA14 ASP 8 H -0.03 -0.03 0.16 -0.55 8.40 7.96 2ysqA14 ASP 8 HA -0.03 0.03 0.50 -0.75 4.63 4.38 2ysqA14 ASP 8 HB2 -0.05 -0.02 0.15 -0.04 2.71 2.75 2ysqA14 ASP 8 HB3 -0.06 0.11 0.04 -0.04 2.70 2.75 2ysqA14 SER 9 H -0.03 0.06 0.20 -0.55 8.46 8.14 2ysqA14 SER 9 HA -0.03 0.03 0.37 -0.75 4.49 4.11 2ysqA14 SER 9 HB2 -0.03 0.05 0.05 -0.04 3.95 3.99 2ysqA14 SER 9 HB3 -0.02 0.01 0.14 -0.04 3.93 4.02 2ysqA14 ILE 10 H -0.04 0.05 0.16 -0.55 8.25 7.87 2ysqA14 ILE 10 HA -0.06 0.14 0.51 -0.75 4.18 4.01 2ysqA14 ILE 10 HB -0.06 -0.07 0.15 -0.04 1.89 1.86 2ysqA14 ILE 10 HG12 -0.04 -0.01 0.03 -0.04 1.49 1.42 2ysqA14 ILE 10 HG13 -0.04 0.09 0.07 -0.04 1.21 1.28 2ysqA14 ILE 10 HG23 -0.09 0.02 -0.18 -0.04 0.93 0.64 2ysqA14 ILE 10 HD13 -0.03 -0.00 0.06 -0.04 0.88 0.86 2ysqA14 VAL 11 H -0.09 0.31 0.26 -0.55 8.24 8.18 2ysqA14 VAL 11 HA -0.10 0.09 0.76 -0.75 4.13 4.13 2ysqA14 VAL 11 HB -0.15 0.03 0.05 -0.04 2.12 2.00 2ysqA14 VAL 11 HG13 -0.12 -0.05 -0.10 -0.04 0.97 0.65 2ysqA14 VAL 11 HG23 -0.16 0.03 -0.08 -0.04 0.95 0.69 2ysqA14 SER 12 H -0.14 0.13 0.20 -0.55 8.46 8.11 2ysqA14 SER 12 HA -0.26 0.17 0.92 -0.75 4.49 4.57 2ysqA14 SER 12 HB2 -0.68 -0.04 0.02 -0.04 3.95 3.20 2ysqA14 SER 12 HB3 -1.27 0.03 -0.09 -0.04 3.93 2.57 2ysqA14 ALA 13 H -0.13 0.45 0.21 -0.55 8.40 8.38 2ysqA14 ALA 13 HA 0.26 0.18 1.05 -0.75 4.34 5.07 2ysqA14 ALA 13 HB3 0.24 -0.05 -0.32 -0.04 1.41 1.24 2ysqA14 GLU 14 H 0.37 0.58 0.21 -0.55 8.60 9.22 2ysqA14 GLU 14 HA 0.23 0.10 0.82 -0.75 4.29 4.69 2ysqA14 GLU 14 HB2 0.54 0.02 -0.05 -0.04 2.09 2.56 2ysqA14 GLU 14 HB3 0.21 -0.00 -0.03 -0.04 1.99 2.13 2ysqA14 GLU 14 HG2 0.17 -0.03 -0.26 -0.04 2.34 2.18 2ysqA14 GLU 14 HG3 0.30 0.02 -0.13 -0.04 2.34 2.48 2ysqA14 ALA 15 H 0.11 0.40 -0.01 -0.55 8.40 8.35 2ysqA14 ALA 15 HA 0.21 0.05 0.40 -0.75 4.34 4.26 2ysqA14 ALA 15 HB3 0.20 0.08 -0.02 -0.04 1.41 1.62 2ysqA14 VAL 16 H 0.26 0.30 0.41 -0.55 8.24 8.66 2ysqA14 VAL 16 HA 0.16 0.06 0.56 -0.75 4.13 4.16 2ysqA14 VAL 16 HB 0.37 -0.02 0.07 -0.04 2.12 2.49 2ysqA14 VAL 16 HG13 0.16 0.02 0.03 -0.04 0.97 1.14 2ysqA14 VAL 16 HG23 0.29 -0.01 0.12 -0.04 0.95 1.31 2ysqA14 TRP 17 H 0.44 0.22 -0.01 -0.55 7.97 8.07 2ysqA14 TRP 17 HA 0.06 0.13 0.93 -0.75 4.62 4.99 2ysqA14 TRP 17 HB2 -0.03 0.07 0.09 -0.04 3.23 3.32 2ysqA14 TRP 17 HB3 -0.02 0.05 -0.04 -0.04 3.23 3.18 2ysqA14 TRP 17 HD1 -0.00 -0.15 -0.48 -0.04 7.22 6.55 2ysqA14 TRP 17 HE1 -0.03 -0.01 -0.04 -0.04 10.20 10.08 2ysqA14 TRP 17 HE3 -0.07 0.02 0.01 -0.04 7.59 7.51 2ysqA14 TRP 17 HZ2 -0.04 -0.00 -0.00 -0.04 7.44 7.35 2ysqA14 TRP 17 HZ3 -0.05 -0.01 0.01 -0.04 7.13 7.03 2ysqA14 TRP 17 HH2 -0.04 -0.01 0.00 -0.04 7.19 7.10 2ysqA14 ASP 18 H 0.09 0.16 0.12 -0.55 8.40 8.23 2ysqA14 ASP 18 HA 0.22 -0.04 0.40 -0.75 4.63 4.46 2ysqA14 ASP 18 HB2 0.06 0.07 0.08 -0.04 2.71 2.88 2ysqA14 ASP 18 HB3 0.06 -0.16 0.22 -0.04 2.70 2.78 2ysqA14 HIS 19 H -0.04 0.30 0.11 -0.55 8.41 8.23 2ysqA14 HIS 19 HA 0.08 0.20 0.89 -0.75 4.63 5.05 2ysqA14 HIS 19 HB2 0.11 0.08 -0.01 -0.04 3.26 3.40 2ysqA14 HIS 19 HB3 -1.38 -0.01 0.23 -0.04 3.20 2.00 2ysqA14 HIS 19 HD2 0.05 0.04 -0.16 -0.04 6.97 6.86 2ysqA14 HIS 19 HE1 -0.05 -0.02 -0.01 -0.04 7.75 7.63 2ysqA14 VAL 20 H 0.05 0.26 -0.13 -0.55 8.24 7.87 2ysqA14 VAL 20 HA -0.14 0.01 0.44 -0.75 4.13 3.69 2ysqA14 VAL 20 HB -0.03 0.02 0.10 -0.04 2.12 2.18 2ysqA14 VAL 20 HG13 -0.02 -0.00 -0.01 -0.04 0.97 0.90 2ysqA14 VAL 20 HG23 0.05 0.02 0.04 -0.04 0.95 1.02 2ysqA14 THR 21 H -0.45 0.57 0.38 -0.55 8.28 8.23 2ysqA14 THR 21 HA -0.33 0.06 0.24 -0.75 4.39 3.61 2ysqA14 THR 21 HB -0.20 -0.00 -0.11 -0.04 4.32 3.97 2ysqA14 THR 21 HG23 -0.85 0.01 -0.10 -0.04 1.22 0.23 2ysqA14 MET 22 H -0.12 0.01 -0.20 -0.55 8.47 7.61 2ysqA14 MET 22 HA -0.05 -0.04 0.23 -0.75 4.52 3.91 2ysqA14 MET 22 HB2 -0.04 0.10 -0.35 -0.04 2.15 1.82 2ysqA14 MET 22 HB3 -0.03 0.15 0.29 -0.04 2.03 2.39 2ysqA14 MET 22 HG2 -0.02 0.01 0.04 -0.04 2.63 2.62 2ysqA14 MET 22 HG3 -0.02 -0.03 0.10 -0.04 2.56 2.56 2ysqA14 MET 22 HE3 -0.02 -0.00 -0.04 -0.04 2.10 2.00 2ysqA14 ALA 23 H -0.06 0.08 -0.21 -0.55 8.40 7.66 2ysqA14 ALA 23 HA -0.02 0.03 0.45 -0.75 4.34 4.05 2ysqA14 ALA 23 HB3 -0.03 0.06 -0.11 -0.04 1.41 1.30 2ysqA14 ASN 24 H -0.00 0.16 0.10 -0.55 8.53 8.24 2ysqA14 ASN 24 HA 0.01 0.07 0.37 -0.75 4.76 4.46 2ysqA14 ASN 24 HB2 0.02 -0.04 0.10 -0.04 2.88 2.91 2ysqA14 ASN 24 HB3 0.02 0.07 0.06 -0.04 2.79 2.90 2ysqA14 ASN 24 HD21 0.01 0.04 0.04 -0.04 7.03 7.09 2ysqA14 ASN 24 HD22 0.01 0.01 0.03 -0.04 7.74 7.74 2ysqA14 ARG 25 H 0.02 -0.02 -0.24 -0.55 8.46 7.66 2ysqA14 ARG 25 HA 0.07 0.03 0.34 -0.75 4.34 4.01 2ysqA14 ARG 25 HB2 0.01 -0.03 0.08 -0.04 1.90 1.92 2ysqA14 ARG 25 HB3 -0.00 -0.02 -0.01 -0.04 1.80 1.73 2ysqA14 ARG 25 HG2 0.01 0.01 -0.15 -0.04 1.67 1.50 2ysqA14 ARG 25 HG3 0.05 0.00 0.05 -0.04 1.67 1.72 2ysqA14 ARG 25 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.16 2ysqA14 ARG 25 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.10 2ysqA14 GLU 26 H 0.01 0.15 -0.31 -0.55 8.60 7.90 2ysqA14 GLU 26 HA 0.10 0.02 0.68 -0.75 4.29 4.34 2ysqA14 GLU 26 HB2 -0.04 0.01 -0.02 -0.04 2.09 1.99 2ysqA14 GLU 26 HB3 0.01 0.01 -0.02 -0.04 1.99 1.95 2ysqA14 GLU 26 HG2 -0.02 -0.01 -0.07 -0.04 2.34 2.20 2ysqA14 GLU 26 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 2ysqA14 LEU 27 H 0.15 0.18 0.20 -0.55 8.37 8.36 2ysqA14 LEU 27 HA 0.06 0.08 0.55 -0.75 4.35 4.29 2ysqA14 LEU 27 HB2 0.04 -0.07 0.06 -0.04 1.64 1.63 2ysqA14 LEU 27 HB3 0.28 0.01 0.13 -0.04 1.64 2.03 2ysqA14 LEU 27 HG -0.02 -0.02 -0.24 -0.04 1.64 1.32 2ysqA14 LEU 27 HD13 -0.31 -0.09 -0.40 -0.04 0.93 0.09 2ysqA14 LEU 27 HD23 0.07 0.03 -0.34 -0.04 0.89 0.60 2ysqA14 ALA 28 H 0.03 0.23 0.24 -0.55 8.40 8.34 2ysqA14 ALA 28 HA -0.30 0.14 0.70 -0.75 4.34 4.13 2ysqA14 ALA 28 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.35 2ysqA14 PHE 29 H -0.42 0.34 0.26 -0.55 8.34 7.96 2ysqA14 PHE 29 HA 0.01 0.06 0.40 -0.75 4.62 4.35 2ysqA14 PHE 29 HB2 0.03 -0.01 0.05 -0.04 3.15 3.18 2ysqA14 PHE 29 HB3 -0.01 0.17 -0.08 -0.04 3.06 3.10 2ysqA14 PHE 29 HD2 0.08 0.01 -0.53 -0.04 7.28 6.80 2ysqA14 PHE 29 HE2 0.29 0.09 -0.02 -0.04 7.38 7.69 2ysqA14 PHE 29 HZ 0.34 -0.01 -0.00 -0.04 7.32 7.60 2ysqA14 LYS 30 H 0.25 0.24 0.15 -0.55 8.42 8.50 2ysqA14 LYS 30 HA 0.14 0.02 0.88 -0.75 4.32 4.61 2ysqA14 LYS 30 HB2 0.08 0.04 -0.01 -0.04 1.87 1.95 2ysqA14 LYS 30 HB3 0.06 0.04 0.07 -0.04 1.79 1.92 2ysqA14 LYS 30 HG2 0.03 0.07 -0.19 -0.04 1.46 1.33 2ysqA14 LYS 30 HG3 0.04 -0.05 -0.30 -0.04 1.46 1.11 2ysqA14 LYS 30 HD2 0.02 0.03 -0.01 -0.04 1.69 1.68 2ysqA14 LYS 30 HD3 0.01 0.00 -0.06 -0.04 1.68 1.59 2ysqA14 LYS 30 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 2ysqA14 LYS 30 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 2ysqA14 ALA 31 H 0.12 0.03 0.05 -0.55 8.40 8.05 2ysqA14 ALA 31 HA 0.17 0.22 0.16 -0.75 4.34 4.13 2ysqA14 ALA 31 HB3 0.02 -0.00 -0.03 -0.04 1.41 1.36 2ysqA14 GLY 32 H 0.11 0.52 0.18 -0.55 8.43 8.71 2ysqA14 GLY 32 HA2 0.07 0.00 0.34 -0.51 4.01 3.91 2ysqA14 GLY 32 HA3 0.06 0.19 0.85 -0.51 4.01 4.60 2ysqA14 ASP 33 H 0.11 0.49 -0.15 -0.55 8.40 8.29 2ysqA14 ASP 33 HA 0.05 0.08 0.64 -0.75 4.63 4.65 2ysqA14 ASP 33 HB2 0.09 -0.01 0.15 -0.04 2.71 2.89 2ysqA14 ASP 33 HB3 0.02 0.00 -0.01 -0.04 2.70 2.67 2ysqA14 VAL 34 H 0.05 0.18 0.22 -0.55 8.24 8.14 2ysqA14 VAL 34 HA 0.02 0.09 0.92 -0.75 4.13 4.41 2ysqA14 VAL 34 HB 0.30 -0.02 0.01 -0.04 2.12 2.38 2ysqA14 VAL 34 HG13 0.03 -0.02 0.09 -0.04 0.97 1.04 2ysqA14 VAL 34 HG23 -0.21 0.02 -0.27 -0.04 0.95 0.44 2ysqA14 ILE 35 H -0.18 0.31 0.23 -0.55 8.25 8.06 2ysqA14 ILE 35 HA -0.27 0.14 0.66 -0.75 4.18 3.96 2ysqA14 ILE 35 HB -0.69 0.00 -0.05 -0.04 1.89 1.11 2ysqA14 ILE 35 HG12 -1.00 0.02 -0.20 -0.04 1.49 0.27 2ysqA14 ILE 35 HG13 -0.46 -0.01 -0.30 -0.04 1.21 0.40 2ysqA14 ILE 35 HG23 -0.71 0.02 -0.23 -0.04 0.93 -0.03 2ysqA14 ILE 35 HD13 -0.65 0.05 -0.10 -0.04 0.88 0.14 2ysqA14 LYS 36 H -0.19 0.48 0.21 -0.55 8.42 8.37 2ysqA14 LYS 36 HA -0.16 0.12 0.81 -0.75 4.32 4.34 2ysqA14 LYS 36 HB2 -0.11 0.01 0.16 -0.04 1.87 1.88 2ysqA14 LYS 36 HB3 -0.05 -0.02 0.26 -0.04 1.79 1.93 2ysqA14 LYS 36 HG2 -0.05 -0.02 -0.17 -0.04 1.46 1.19 2ysqA14 LYS 36 HG3 -0.12 0.06 -0.01 -0.04 1.46 1.35 2ysqA14 LYS 36 HD2 -0.09 -0.02 -0.05 -0.04 1.69 1.50 2ysqA14 LYS 36 HD3 -0.09 -0.01 -0.01 -0.04 1.68 1.53 2ysqA14 LYS 36 HE2 -0.03 0.00 -0.04 -0.04 2.99 2.88 2ysqA14 LYS 36 HE3 -0.04 -0.01 -0.05 -0.04 2.99 2.85 2ysqA14 VAL 37 H -0.05 0.38 0.25 -0.55 8.24 8.27 2ysqA14 VAL 37 HA 0.23 0.24 0.58 -0.75 4.13 4.43 2ysqA14 VAL 37 HB -0.02 -0.02 0.01 -0.04 2.12 2.05 2ysqA14 VAL 37 HG13 0.07 -0.03 -0.30 -0.04 0.97 0.67 2ysqA14 VAL 37 HG23 0.34 -0.02 -0.20 -0.04 0.95 1.03 2ysqA14 LEU 38 H 0.24 0.37 0.24 -0.55 8.37 8.68 2ysqA14 LEU 38 HA 0.02 0.13 0.61 -0.75 4.35 4.36 2ysqA14 LEU 38 HB2 0.10 -0.13 0.18 -0.04 1.64 1.74 2ysqA14 LEU 38 HB3 0.00 -0.00 0.04 -0.04 1.64 1.64 2ysqA14 LEU 38 HG 0.38 0.12 -0.02 -0.04 1.64 2.08 2ysqA14 LEU 38 HD13 0.04 -0.01 -0.04 -0.04 0.93 0.88 2ysqA14 LEU 38 HD23 0.06 0.02 -0.11 -0.04 0.89 0.82 2ysqA14 ASP 39 H 0.16 0.12 0.20 -0.55 8.40 8.34 2ysqA14 ASP 39 HA -0.02 0.23 0.97 -0.75 4.63 5.06 2ysqA14 ASP 39 HB2 0.08 -0.04 0.13 -0.04 2.71 2.84 2ysqA14 ASP 39 HB3 0.02 -0.02 0.11 -0.04 2.70 2.76 2ysqA14 ALA 40 H -0.08 0.22 0.06 -0.55 8.40 8.05 2ysqA14 ALA 40 HA -0.02 0.18 0.80 -0.75 4.34 4.55 2ysqA14 ALA 40 HB3 -0.99 0.03 -0.02 -0.04 1.41 0.39 2ysqA14 SER 41 H 0.09 0.04 -0.04 -0.55 8.46 8.00 2ysqA14 SER 41 HA 0.05 0.13 0.58 -0.75 4.49 4.49 2ysqA14 SER 41 HB2 0.03 -0.03 0.10 -0.04 3.95 4.02 2ysqA14 SER 41 HB3 0.09 -0.04 0.11 -0.04 3.93 4.04 2ysqA14 ASN 42 H 0.25 -0.04 -0.03 -0.55 8.53 8.17 2ysqA14 ASN 42 HA 0.18 0.06 0.36 -0.75 4.76 4.61 2ysqA14 ASN 42 HB2 0.37 0.27 0.14 -0.04 2.88 3.62 2ysqA14 ASN 42 HB3 0.31 -0.04 0.15 -0.04 2.79 3.17 2ysqA14 ASN 42 HD21 0.21 -0.09 0.06 -0.04 7.03 7.17 2ysqA14 ASN 42 HD22 0.16 0.02 0.01 -0.04 7.74 7.88 2ysqA14 LYS 43 H 0.23 0.13 0.14 -0.55 8.42 8.37 2ysqA14 LYS 43 HA 0.20 0.20 0.84 -0.75 4.32 4.81 2ysqA14 LYS 43 HB2 0.12 0.04 0.05 -0.04 1.87 2.04 2ysqA14 LYS 43 HB3 0.14 -0.00 0.10 -0.04 1.79 1.99 2ysqA14 LYS 43 HG2 0.02 -0.00 -0.15 -0.04 1.46 1.28 2ysqA14 LYS 43 HG3 0.08 0.02 0.05 -0.04 1.46 1.56 2ysqA14 LYS 43 HD2 0.07 -0.01 -0.01 -0.04 1.69 1.70 2ysqA14 LYS 43 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 2ysqA14 LYS 43 HE2 0.07 0.02 -0.00 -0.04 2.99 3.04 2ysqA14 LYS 43 HE3 0.05 -0.00 -0.00 -0.04 2.99 2.99 2ysqA14 ASP 44 H 0.05 0.24 0.10 -0.55 8.40 8.25 2ysqA14 ASP 44 HA -0.65 0.02 0.29 -0.75 4.63 3.54 2ysqA14 ASP 44 HB2 -0.34 0.09 -0.24 -0.04 2.71 2.18 2ysqA14 ASP 44 HB3 -0.66 -0.08 0.24 -0.04 2.70 2.17 2ysqA14 TRP 45 H -0.22 0.07 -1.14 -0.55 7.97 6.13 2ysqA14 TRP 45 HA -0.41 0.07 0.74 -0.75 4.62 4.27 2ysqA14 TRP 45 HB2 -0.00 -0.00 -0.01 -0.04 3.23 3.17 2ysqA14 TRP 45 HB3 0.06 -0.04 -0.03 -0.04 3.23 3.17 2ysqA14 TRP 45 HD1 -0.05 0.04 -0.02 -0.04 7.22 7.14 2ysqA14 TRP 45 HE1 -0.08 -0.04 -0.01 -0.04 10.20 10.03 2ysqA14 TRP 45 HE3 -0.12 0.05 0.05 -0.04 7.59 7.53 2ysqA14 TRP 45 HZ2 -0.11 -0.01 0.00 -0.04 7.44 7.28 2ysqA14 TRP 45 HZ3 -0.12 -0.06 -0.25 -0.04 7.13 6.65 2ysqA14 TRP 45 HH2 -0.16 -0.01 -0.03 -0.04 7.19 6.95 2ysqA14 TRP 46 H -0.24 0.26 0.09 -0.55 7.97 7.53 2ysqA14 TRP 46 HA 0.19 0.17 0.97 -0.75 4.62 5.19 2ysqA14 TRP 46 HB2 -0.00 0.00 -0.12 -0.04 3.23 3.07 2ysqA14 TRP 46 HB3 0.12 0.22 0.11 -0.04 3.23 3.63 2ysqA14 TRP 46 HD1 0.10 0.22 -0.50 -0.04 7.22 7.00 2ysqA14 TRP 46 HE1 0.02 0.15 -0.19 -0.04 10.20 10.14 2ysqA14 TRP 46 HE3 0.01 0.03 -0.17 -0.04 7.59 7.42 2ysqA14 TRP 46 HZ2 -0.02 0.01 -0.04 -0.04 7.44 7.34 2ysqA14 TRP 46 HZ3 0.02 0.04 -0.15 -0.04 7.13 7.00 2ysqA14 TRP 46 HH2 -0.01 0.03 -0.08 -0.04 7.19 7.09 2ysqA14 TRP 47 H 0.49 0.26 0.27 -0.55 7.97 8.45 2ysqA14 TRP 47 HA 0.13 0.09 0.72 -0.75 4.62 4.81 2ysqA14 TRP 47 HB2 -0.18 -0.01 0.14 -0.04 3.23 3.14 2ysqA14 TRP 47 HB3 -0.00 -0.18 0.23 -0.04 3.23 3.24 2ysqA14 TRP 47 HD1 -0.04 -0.14 -0.32 -0.04 7.22 6.67 2ysqA14 TRP 47 HE1 -0.11 -0.04 0.00 -0.04 10.20 10.02 2ysqA14 TRP 47 HE3 -1.55 -0.07 -0.04 -0.04 7.59 5.89 2ysqA14 TRP 47 HZ2 -0.15 0.01 -0.03 -0.04 7.44 7.22 2ysqA14 TRP 47 HZ3 -1.93 -0.02 -0.05 -0.04 7.13 5.09 2ysqA14 TRP 47 HH2 -0.24 0.03 -0.01 -0.04 7.19 6.93 2ysqA14 GLY 48 H -0.55 0.47 0.37 -0.55 8.43 8.17 2ysqA14 GLY 48 HA2 -0.04 0.18 0.73 -0.51 4.01 4.37 2ysqA14 GLY 48 HA3 -0.64 -0.01 0.13 -0.51 4.01 2.98 2ysqA14 GLN 49 H -0.17 0.22 0.12 -0.55 8.47 8.10 2ysqA14 GLN 49 HA -0.04 0.12 0.99 -0.75 4.36 4.68 2ysqA14 GLN 49 HB2 0.25 -0.01 -0.05 -0.04 2.15 2.30 2ysqA14 GLN 49 HB3 0.05 0.11 0.18 -0.04 2.02 2.32 2ysqA14 GLN 49 HG2 0.00 -0.05 -0.30 -0.04 2.40 2.01 2ysqA14 GLN 49 HG3 0.07 0.08 -0.04 -0.04 2.39 2.47 2ysqA14 GLN 49 HE21 0.05 0.06 -0.05 -0.04 6.97 6.99 2ysqA14 GLN 49 HE22 0.02 -0.03 -0.04 -0.04 7.69 7.59 2ysqA14 ILE 50 H -0.07 0.62 0.29 -0.55 8.25 8.53 2ysqA14 ILE 50 HA -0.09 0.14 1.00 -0.75 4.18 4.48 2ysqA14 ILE 50 HB -0.06 0.02 0.08 -0.04 1.89 1.90 2ysqA14 ILE 50 HG12 -0.22 0.01 -0.24 -0.04 1.49 1.00 2ysqA14 ILE 50 HG13 -0.21 -0.02 -0.33 -0.04 1.21 0.61 2ysqA14 ILE 50 HG23 -0.04 -0.05 0.07 -0.04 0.93 0.86 2ysqA14 ILE 50 HD13 -0.14 0.00 -0.17 -0.04 0.88 0.53 2ysqA14 ASP 51 H -0.03 0.13 0.15 -0.55 8.40 8.10 2ysqA14 ASP 51 HA -0.01 0.07 0.34 -0.75 4.63 4.27 2ysqA14 ASP 51 HB2 -0.00 -0.14 0.16 -0.04 2.71 2.68 2ysqA14 ASP 51 HB3 -0.00 0.05 0.05 -0.04 2.70 2.75 2ysqA14 ASP 52 H -0.00 -0.10 -0.13 -0.55 8.40 7.62 2ysqA14 ASP 52 HA 0.01 0.23 0.88 -0.75 4.63 5.00 2ysqA14 ASP 52 HB2 0.01 -0.05 0.03 -0.04 2.71 2.67 2ysqA14 ASP 52 HB3 0.01 0.03 0.05 -0.04 2.70 2.74 2ysqA14 GLU 53 H -0.00 -0.14 -0.02 -0.55 8.60 7.89 2ysqA14 GLU 53 HA 0.01 0.12 0.55 -0.75 4.29 4.21 2ysqA14 GLU 53 HB2 -0.01 -0.11 0.08 -0.04 2.09 2.00 2ysqA14 GLU 53 HB3 0.00 0.06 -0.05 -0.04 1.99 1.96 2ysqA14 GLU 53 HG2 0.03 0.04 0.06 -0.04 2.34 2.43 2ysqA14 GLU 53 HG3 0.02 -0.08 -0.00 -0.04 2.34 2.24 2ysqA14 GLU 54 H -0.01 0.25 0.21 -0.55 8.60 8.50 2ysqA14 GLU 54 HA -0.12 0.02 0.66 -0.75 4.29 4.10 2ysqA14 GLU 54 HB2 0.08 0.01 0.01 -0.04 2.09 2.15 2ysqA14 GLU 54 HB3 0.21 -0.00 0.07 -0.04 1.99 2.22 2ysqA14 GLU 54 HG2 0.06 -0.17 0.17 -0.04 2.34 2.36 2ysqA14 GLU 54 HG3 0.03 0.19 -0.75 -0.04 2.34 1.77 2ysqA14 GLY 55 H -0.74 0.56 0.28 -0.55 8.43 7.98 2ysqA14 GLY 55 HA2 -1.24 0.02 0.36 -0.51 4.01 2.65 2ysqA14 GLY 55 HA3 -0.32 0.16 0.77 -0.51 4.01 4.11 2ysqA14 TRP 56 H 0.13 0.19 0.26 -0.55 7.97 8.00 2ysqA14 TRP 56 HA -0.20 0.13 0.98 -0.75 4.62 4.78 2ysqA14 TRP 56 HB2 -0.01 -0.00 0.05 -0.04 3.23 3.22 2ysqA14 TRP 56 HB3 0.02 0.02 0.10 -0.04 3.23 3.33 2ysqA14 TRP 56 HD1 -0.07 0.07 0.18 -0.04 7.22 7.36 2ysqA14 TRP 56 HE1 0.25 0.05 0.03 -0.04 10.20 10.48 2ysqA14 TRP 56 HE3 0.11 0.01 -0.06 -0.04 7.59 7.60 2ysqA14 TRP 56 HZ2 0.21 0.02 -0.01 -0.04 7.44 7.61 2ysqA14 TRP 56 HZ3 0.11 -0.01 -0.05 -0.04 7.13 7.14 2ysqA14 TRP 56 HH2 0.10 0.00 -0.02 -0.04 7.19 7.23 2ysqA14 PHE 57 H 0.36 0.31 0.22 -0.55 8.34 8.68 2ysqA14 PHE 57 HA 0.31 0.10 0.50 -0.75 4.62 4.78 2ysqA14 PHE 57 HB2 0.30 0.06 0.04 -0.04 3.15 3.50 2ysqA14 PHE 57 HB3 0.11 0.09 -0.35 -0.04 3.06 2.87 2ysqA14 PHE 57 HD2 -0.11 -0.02 -0.18 -0.04 7.28 6.93 2ysqA14 PHE 57 HE2 0.04 0.03 -0.68 -0.04 7.38 6.72 2ysqA14 PHE 57 HZ 0.17 -0.03 -0.31 -0.04 7.32 7.11 2ysqA14 PRO 58 HA -0.77 0.08 0.52 -0.51 4.44 3.76 2ysqA14 PRO 58 HB2 -0.77 -0.10 -0.04 -0.04 2.28 1.33 2ysqA14 PRO 58 HB3 -0.84 0.08 0.10 -0.04 2.02 1.31 2ysqA14 PRO 58 HG2 -0.40 0.02 0.07 -0.04 2.03 1.68 2ysqA14 PRO 58 HG3 -1.67 0.08 0.05 -0.04 2.03 0.45 2ysqA14 PRO 58 HD2 0.54 0.16 0.20 -0.04 3.68 4.54 2ysqA14 PRO 58 HD3 0.09 0.14 0.15 -0.04 3.65 3.99 2ysqA14 ALA 59 H -0.93 0.26 0.21 -0.55 8.40 7.39 2ysqA14 ALA 59 HA -0.48 0.17 0.52 -0.75 4.34 3.80 2ysqA14 ALA 59 HB3 -1.58 0.00 -0.03 -0.04 1.41 -0.24 2ysqA14 SER 60 H -0.48 0.11 0.09 -0.55 8.46 7.63 2ysqA14 SER 60 HA -0.15 0.11 0.33 -0.75 4.49 4.03 2ysqA14 SER 60 HB2 -0.25 -0.01 0.13 -0.04 3.95 3.78 2ysqA14 SER 60 HB3 -0.09 -0.02 0.01 -0.04 3.93 3.79 2ysqA14 PHE 61 H 0.14 -0.08 -1.04 -0.55 8.34 6.81 2ysqA14 PHE 61 HA -0.12 0.08 0.45 -0.75 4.62 4.28 2ysqA14 PHE 61 HB2 0.00 0.14 -0.08 -0.04 3.15 3.17 2ysqA14 PHE 61 HB3 0.14 0.02 -0.06 -0.04 3.06 3.12 2ysqA14 PHE 61 HD2 -0.14 -0.06 -0.16 -0.04 7.28 6.87 2ysqA14 PHE 61 HE2 -0.19 0.00 -0.06 -0.04 7.38 7.10 2ysqA14 PHE 61 HZ -0.14 0.01 -0.04 -0.04 7.32 7.10 2ysqA14 VAL 62 H 0.13 0.44 -0.17 -0.55 8.24 8.09 2ysqA14 VAL 62 HA 0.21 -0.01 0.96 -0.75 4.13 4.53 2ysqA14 VAL 62 HB 0.21 -0.02 -0.35 -0.04 2.12 1.91 2ysqA14 VAL 62 HG13 0.23 0.01 -0.27 -0.04 0.97 0.90 2ysqA14 VAL 62 HG23 0.33 0.04 -0.13 -0.04 0.95 1.15 2ysqA14 ARG 63 H 0.20 0.38 0.21 -0.55 8.46 8.70 2ysqA14 ARG 63 HA 0.16 0.19 0.91 -0.75 4.34 4.84 2ysqA14 ARG 63 HB2 0.13 0.06 0.06 -0.04 1.90 2.12 2ysqA14 ARG 63 HB3 0.11 0.02 -0.00 -0.04 1.80 1.89 2ysqA14 ARG 63 HG2 0.16 0.05 0.17 -0.04 1.67 2.01 2ysqA14 ARG 63 HG3 0.18 -0.04 -0.00 -0.04 1.67 1.77 2ysqA14 ARG 63 HD2 0.10 -0.00 0.00 -0.04 3.22 3.27 2ysqA14 ARG 63 HD3 0.10 -0.02 0.00 -0.04 3.22 3.26 2ysqA14 LEU 64 H 0.19 0.13 0.12 -0.55 8.37 8.25 2ysqA14 LEU 64 HA 0.22 0.09 0.49 -0.75 4.35 4.40 2ysqA14 LEU 64 HB2 0.14 0.13 -0.00 -0.04 1.64 1.86 2ysqA14 LEU 64 HB3 0.12 -0.09 0.11 -0.04 1.64 1.73 2ysqA14 LEU 64 HG 0.23 -0.02 0.02 -0.04 1.64 1.84 2ysqA14 LEU 64 HD13 0.07 0.02 -0.02 -0.04 0.93 0.96 2ysqA14 LEU 64 HD23 0.09 -0.01 -0.13 -0.04 0.89 0.79 2ysqA14 TRP 65 H 0.31 0.30 0.34 -0.55 7.97 8.37 2ysqA14 TRP 65 HA 0.03 0.11 0.61 -0.75 4.62 4.62 2ysqA14 TRP 65 HB2 0.02 0.01 0.25 -0.04 3.23 3.46 2ysqA14 TRP 65 HB3 0.01 -0.03 0.01 -0.04 3.23 3.18 2ysqA14 TRP 65 HD1 0.04 -0.03 -0.21 -0.04 7.22 6.98 2ysqA14 TRP 65 HE1 0.02 -0.05 -0.30 -0.04 10.20 9.83 2ysqA14 TRP 65 HE3 0.01 -0.01 -0.02 -0.04 7.59 7.53 2ysqA14 TRP 65 HZ2 0.01 -0.01 -0.07 -0.04 7.44 7.32 2ysqA14 TRP 65 HZ3 0.00 -0.01 -0.03 -0.04 7.13 7.06 2ysqA14 TRP 65 HH2 0.00 -0.00 -0.03 -0.04 7.19 7.12 2ysqA14 VAL 66 H 0.20 0.00 0.07 -0.55 8.24 7.96 2ysqA14 VAL 66 HA 0.10 0.06 0.61 -0.75 4.13 4.15 2ysqA14 VAL 66 HB 0.09 -0.02 0.10 -0.04 2.12 2.25 2ysqA14 VAL 66 HG13 0.05 -0.01 0.02 -0.04 0.97 0.99 2ysqA14 VAL 66 HG23 0.04 0.02 0.00 -0.04 0.95 0.98 2ysqA14 ASN 67 H 0.05 0.10 0.17 -0.55 8.53 8.30 2ysqA14 ASN 67 HA 0.05 0.07 0.31 -0.75 4.76 4.44 2ysqA14 ASN 67 HB2 0.02 0.05 0.14 -0.04 2.88 3.06 2ysqA14 ASN 67 HB3 0.02 -0.02 0.00 -0.04 2.79 2.75 2ysqA14 ASN 67 HD21 0.02 -0.00 -0.09 -0.04 7.03 6.91 2ysqA14 ASN 67 HD22 0.01 0.03 -0.04 -0.04 7.74 7.70 2ysqA14 GLN 68 H 0.04 0.16 0.07 -0.55 8.47 8.19 2ysqA14 GLN 68 HA 0.03 0.09 0.68 -0.75 4.36 4.40 2ysqA14 GLN 68 HB2 0.04 0.15 -0.24 -0.04 2.15 2.06 2ysqA14 GLN 68 HB3 0.05 -0.01 0.07 -0.04 2.02 2.08 2ysqA14 GLN 68 HG2 0.03 -0.00 -0.16 -0.04 2.40 2.22 2ysqA14 GLN 68 HG3 0.02 0.01 0.04 -0.04 2.39 2.42 2ysqA14 GLN 68 HE21 0.01 -0.00 -0.01 -0.04 6.97 6.92 2ysqA14 GLN 68 HE22 0.01 -0.01 -0.02 -0.04 7.69 7.63 2ysqA14 GLU 69 H 0.02 0.17 0.06 -0.55 8.60 8.30 2ysqA14 GLU 69 HA 0.01 0.04 0.29 -0.75 4.29 3.88 2ysqA14 GLU 69 HB2 0.02 0.09 -0.13 -0.04 2.09 2.02 2ysqA14 GLU 69 HB3 0.01 0.02 0.15 -0.04 1.99 2.13 2ysqA14 GLU 69 HG2 0.01 0.02 0.04 -0.04 2.34 2.38 2ysqA14 GLU 69 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.23 2ysqA14 ASP 70 H 0.02 -0.11 -0.53 -0.55 8.40 7.24 2ysqA14 ASP 70 HA 0.02 0.06 0.36 -0.75 4.63 4.31 2ysqA14 ASP 70 HB2 0.02 -0.09 0.03 -0.04 2.71 2.63 2ysqA14 ASP 70 HB3 0.01 -0.04 -0.02 -0.04 2.70 2.61 2ysqA14 GLU 71 H 0.01 0.08 0.19 -0.55 8.60 8.33 2ysqA14 GLU 71 HA 0.01 0.04 0.51 -0.75 4.29 4.10 2ysqA14 GLU 71 HB2 0.01 0.01 0.16 -0.04 2.09 2.23 2ysqA14 GLU 71 HB3 0.01 -0.02 0.12 -0.04 1.99 2.05 2ysqA14 GLU 71 HG2 0.00 0.21 -0.10 -0.04 2.34 2.42 2ysqA14 GLU 71 HG3 0.00 -0.04 0.07 -0.04 2.34 2.33 2ysqA14 VAL 72 H 0.01 0.08 0.16 -0.55 8.24 7.93 2ysqA14 VAL 72 HA 0.00 0.03 0.34 -0.75 4.13 3.75 2ysqA14 VAL 72 HB 0.00 0.01 0.09 -0.04 2.12 2.19 2ysqA14 VAL 72 HG13 0.00 -0.02 0.02 -0.04 0.97 0.93 2ysqA14 VAL 72 HG23 0.00 0.01 -0.16 -0.04 0.95 0.77 2ysqA14 GLU 73 H 0.00 0.07 0.11 -0.55 8.60 8.24 2ysqA14 GLU 73 HA 0.00 0.03 0.40 -0.75 4.29 3.98 2ysqA14 GLU 73 HB2 0.00 0.11 0.01 -0.04 2.09 2.17 2ysqA14 GLU 73 HB3 0.00 -0.02 0.12 -0.04 1.99 2.06 2ysqA14 GLU 73 HG2 0.00 -0.10 0.13 -0.04 2.34 2.32 2ysqA14 GLU 73 HG3 0.00 0.04 0.00 -0.04 2.34 2.34 2ysqA14 GLU 74 H 0.00 0.11 0.19 -0.55 8.60 8.36 2ysqA14 GLU 74 HA 0.00 -0.00 0.40 -0.75 4.29 3.93 2ysqA14 GLU 74 HB2 0.00 0.02 0.03 -0.04 2.09 2.11 2ysqA14 GLU 74 HB3 0.00 -0.07 0.01 -0.04 1.99 1.89 2ysqA14 GLU 74 HG2 0.00 -0.02 0.03 -0.04 2.34 2.31 2ysqA14 GLU 74 HG3 0.00 0.11 0.10 -0.04 2.34 2.52 2ysqA14 GLY 75 H 0.00 0.07 0.13 -0.55 8.43 8.09 2ysqA14 GLY 75 HA2 0.00 0.08 0.32 -0.51 4.01 3.90 2ysqA14 GLY 75 HA3 0.00 -0.07 0.41 -0.51 4.01 3.84 2ysqA14 SER 76 H 0.00 0.03 0.02 -0.55 8.46 7.96 2ysqA14 SER 76 HA 0.00 -0.02 0.30 -0.75 4.49 4.02 2ysqA14 SER 76 HB2 0.00 -0.12 -0.17 -0.04 3.95 3.63 2ysqA14 SER 76 HB3 0.00 0.20 -0.01 -0.04 3.93 4.08 2ysqA14 GLY 77 H 0.00 -0.16 -0.45 -0.55 8.43 7.28 2ysqA14 GLY 77 HA2 0.00 0.11 0.36 -0.51 4.01 3.97 2ysqA14 GLY 77 HA3 0.00 -0.05 0.31 -0.51 4.01 3.76 2ysqA14 PRO 78 HA 0.00 0.10 0.42 -0.51 4.44 4.46 2ysqA14 PRO 78 HB2 0.00 0.03 0.02 -0.04 2.28 2.28 2ysqA14 PRO 78 HB3 0.00 0.03 0.11 -0.04 2.02 2.12 2ysqA14 PRO 78 HG2 0.00 0.01 -0.01 -0.04 2.03 1.99 2ysqA14 PRO 78 HG3 0.00 0.03 0.05 -0.04 2.03 2.07 2ysqA14 PRO 78 HD2 0.00 0.04 0.18 -0.04 3.68 3.87 2ysqA14 PRO 78 HD3 0.00 0.14 0.17 -0.04 3.65 3.92 2ysqA14 SER 79 H 0.00 0.24 0.18 -0.55 8.46 8.34 2ysqA14 SER 79 HA 0.00 0.06 0.50 -0.75 4.49 4.29 2ysqA14 SER 79 HB2 0.00 0.15 -0.21 -0.04 3.95 3.85 2ysqA14 SER 79 HB3 0.00 0.04 -0.07 -0.04 3.93 3.86 2ysqA14 SER 80 H 0.00 0.09 0.12 -0.55 8.46 8.12 2ysqA14 SER 80 HA 0.00 0.04 0.39 -0.75 4.49 4.17 2ysqA14 SER 80 HB2 0.00 -0.00 0.07 -0.04 3.95 3.98 2ysqA14 SER 80 HB3 0.00 0.05 0.06 -0.04 3.93 4.00 2ysqA14 GLY 81 H 0.00 0.14 0.09 -0.55 8.43 8.12 2ysqA14 GLY 81 HA2 0.00 0.28 0.75 -0.51 4.01 4.53 2ysqA14 GLY 81 HA3 -0.00 0.05 0.19 -0.51 4.01 3.74