============================================================================= 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. HIS 9 0.900 9.802 -6.420 1.264 -99.200 -91.000 PHE 17 1.000 -9.831 11.963 4.942 -99.200 -91.000 PHE 19 1.000 -8.933 8.367 -1.306 -99.200 -91.000 TYR 36 0.840 -3.619 -6.939 2.836 -99.200 -91.000 TRP 45 1.040 -1.631 9.817 -7.361 -99.200 -91.000 TRP6 45 1.020 -3.964 9.793 -7.094 -99.200 -91.000 TRP 46 1.040 3.007 4.291 -1.633 -99.200 -91.000 TRP6 46 1.020 3.325 3.340 0.490 -99.200 -91.000 TRP 56 1.040 -2.129 3.014 -8.956 -99.200 -91.000 TRP6 56 1.020 0.162 3.517 -8.854 -99.200 -91.000 PHE 57 1.000 -3.308 3.160 -0.981 -99.200 -91.000 TYR 61 0.840 -4.218 12.435 1.942 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujyA13 GLY 1 HA2 -0.00 -0.13 0.19 -0.51 4.01 3.56 1ujyA13 GLY 1 HA3 -0.00 -0.01 0.14 -0.51 4.01 3.63 1ujyA13 SER 2 H -0.01 -0.02 0.09 -0.55 8.46 7.98 1ujyA13 SER 2 HA -0.01 0.28 0.98 -0.75 4.49 4.99 1ujyA13 SER 2 HB2 -0.01 0.04 0.01 -0.04 3.95 3.95 1ujyA13 SER 2 HB3 -0.01 -0.10 0.10 -0.04 3.93 3.88 1ujyA13 SER 3 H -0.01 0.05 0.08 -0.55 8.46 8.04 1ujyA13 SER 3 HA -0.01 0.00 0.39 -0.75 4.49 4.11 1ujyA13 SER 3 HB2 -0.01 0.08 -0.55 -0.04 3.95 3.43 1ujyA13 SER 3 HB3 -0.02 0.02 0.09 -0.04 3.93 3.98 1ujyA13 GLY 4 H -0.02 0.91 -0.15 -0.55 8.43 8.63 1ujyA13 GLY 4 HA2 -0.02 0.04 0.23 -0.51 4.01 3.75 1ujyA13 GLY 4 HA3 -0.03 -0.02 0.39 -0.51 4.01 3.84 1ujyA13 SER 5 H -0.03 -0.02 0.05 -0.55 8.46 7.92 1ujyA13 SER 5 HA -0.02 0.24 0.79 -0.75 4.49 4.75 1ujyA13 SER 5 HB2 -0.02 0.03 -0.02 -0.04 3.95 3.90 1ujyA13 SER 5 HB3 -0.02 0.10 -0.08 -0.04 3.93 3.89 1ujyA13 SER 6 H -0.04 0.10 -0.01 -0.55 8.46 7.97 1ujyA13 SER 6 HA -0.05 0.03 0.36 -0.75 4.49 4.07 1ujyA13 SER 6 HB2 -0.04 0.16 -0.35 -0.04 3.95 3.67 1ujyA13 SER 6 HB3 -0.05 -0.01 0.15 -0.04 3.93 3.98 1ujyA13 GLY 7 H -0.06 0.13 -0.06 -0.55 8.43 7.90 1ujyA13 GLY 7 HA2 -0.07 0.05 0.39 -0.51 4.01 3.87 1ujyA13 GLY 7 HA3 -0.06 0.12 0.43 -0.51 4.01 3.99 1ujyA13 SER 8 H -0.07 0.03 0.06 -0.55 8.46 7.93 1ujyA13 SER 8 HA -0.09 0.25 0.85 -0.75 4.49 4.74 1ujyA13 SER 8 HB2 -0.03 0.10 0.03 -0.04 3.95 4.02 1ujyA13 SER 8 HB3 -0.05 0.06 -0.07 -0.04 3.93 3.84 1ujyA13 HIS 9 H -0.02 -0.01 0.04 -0.55 8.41 7.88 1ujyA13 HIS 9 HA -0.04 0.07 0.43 -0.75 4.63 4.33 1ujyA13 HIS 9 HB2 -0.06 -0.03 -0.37 -0.04 3.26 2.75 1ujyA13 HIS 9 HB3 -0.06 0.03 -0.02 -0.04 3.20 3.10 1ujyA13 HIS 9 HD2 -0.02 -0.06 0.06 -0.04 6.97 6.91 1ujyA13 HIS 9 HE1 -0.02 -0.03 0.02 -0.04 7.75 7.68 1ujyA13 GLN 10 H 0.02 0.15 0.11 -0.55 8.47 8.20 1ujyA13 GLN 10 HA -0.03 0.31 0.44 -0.75 4.36 4.32 1ujyA13 GLN 10 HB2 -0.07 -0.10 -0.14 -0.04 2.15 1.81 1ujyA13 GLN 10 HB3 -0.03 0.25 0.06 -0.04 2.02 2.26 1ujyA13 GLN 10 HG2 0.10 -0.04 -0.28 -0.04 2.40 2.14 1ujyA13 GLN 10 HG3 0.08 -0.08 -0.08 -0.04 2.39 2.27 1ujyA13 GLN 10 HE21 -0.14 0.00 -0.11 -0.04 6.97 6.69 1ujyA13 GLN 10 HE22 -0.45 0.03 -0.07 -0.04 7.69 7.16 1ujyA13 LEU 11 H 0.01 0.22 0.27 -0.55 8.37 8.33 1ujyA13 LEU 11 HA 0.05 0.18 1.00 -0.75 4.35 4.82 1ujyA13 LEU 11 HB2 -0.16 0.08 -0.04 -0.04 1.64 1.48 1ujyA13 LEU 11 HB3 0.03 -0.06 0.03 -0.04 1.64 1.60 1ujyA13 LEU 11 HG 0.01 0.07 -0.04 -0.04 1.64 1.63 1ujyA13 LEU 11 HD13 0.17 0.02 -0.12 -0.04 0.93 0.96 1ujyA13 LEU 11 HD23 0.13 -0.04 -0.05 -0.04 0.89 0.89 1ujyA13 ILE 12 H 0.09 0.14 0.17 -0.55 8.25 8.11 1ujyA13 ILE 12 HA 0.08 0.29 0.84 -0.75 4.18 4.63 1ujyA13 ILE 12 HB 0.08 -0.10 0.22 -0.04 1.89 2.05 1ujyA13 ILE 12 HG12 0.28 0.04 -0.07 -0.04 1.49 1.71 1ujyA13 ILE 12 HG13 0.38 0.02 -0.23 -0.04 1.21 1.34 1ujyA13 ILE 12 HG23 0.02 0.01 -0.15 -0.04 0.93 0.76 1ujyA13 ILE 12 HD13 0.11 0.02 -0.04 -0.04 0.88 0.93 1ujyA13 VAL 13 H -0.01 0.56 0.33 -0.55 8.24 8.57 1ujyA13 VAL 13 HA 0.03 0.03 1.11 -0.75 4.13 4.54 1ujyA13 VAL 13 HB 0.06 0.28 -0.48 -0.04 2.12 1.94 1ujyA13 VAL 13 HG13 0.26 -0.02 -0.46 -0.04 0.97 0.70 1ujyA13 VAL 13 HG23 0.11 0.03 -0.12 -0.04 0.95 0.93 1ujyA13 LYS 14 H -0.02 0.43 0.15 -0.55 8.42 8.42 1ujyA13 LYS 14 HA -0.09 -0.05 0.61 -0.75 4.32 4.04 1ujyA13 LYS 14 HB2 -0.03 -0.05 -0.02 -0.04 1.87 1.72 1ujyA13 LYS 14 HB3 -0.03 0.10 0.06 -0.04 1.79 1.89 1ujyA13 LYS 14 HG2 -0.02 0.06 -0.02 -0.04 1.46 1.44 1ujyA13 LYS 14 HG3 -0.04 0.09 -0.09 -0.04 1.46 1.37 1ujyA13 LYS 14 HD2 -0.05 -0.29 -0.22 -0.04 1.69 1.08 1ujyA13 LYS 14 HD3 -0.06 -0.03 -0.12 -0.04 1.68 1.43 1ujyA13 LYS 14 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.89 1ujyA13 LYS 14 HE3 -0.02 0.07 -0.02 -0.04 2.99 2.98 1ujyA13 ALA 15 H -0.12 0.04 -0.06 -0.55 8.40 7.71 1ujyA13 ALA 15 HA -0.18 0.05 0.27 -0.75 4.34 3.73 1ujyA13 ALA 15 HB3 -0.12 -0.02 -0.09 -0.04 1.41 1.14 1ujyA13 ARG 16 H -0.16 0.06 0.05 -0.55 8.46 7.86 1ujyA13 ARG 16 HA 0.01 0.22 0.70 -0.75 4.34 4.53 1ujyA13 ARG 16 HB2 0.01 0.02 -0.35 -0.04 1.90 1.54 1ujyA13 ARG 16 HB3 -0.12 -0.11 0.05 -0.04 1.80 1.59 1ujyA13 ARG 16 HG2 0.34 -0.04 -0.12 -0.04 1.67 1.81 1ujyA13 ARG 16 HG3 0.13 0.00 -0.02 -0.04 1.67 1.74 1ujyA13 ARG 16 HD2 0.13 -0.10 0.04 -0.04 3.22 3.25 1ujyA13 ARG 16 HD3 0.11 -0.05 0.01 -0.04 3.22 3.24 1ujyA13 PHE 17 H -0.38 0.12 0.08 -0.55 8.34 7.60 1ujyA13 PHE 17 HA 0.01 0.15 0.65 -0.75 4.62 4.68 1ujyA13 PHE 17 HB2 0.01 -0.05 0.13 -0.04 3.15 3.19 1ujyA13 PHE 17 HB3 -0.01 0.06 -0.23 -0.04 3.06 2.84 1ujyA13 PHE 17 HD2 -0.00 0.06 -0.23 -0.04 7.28 7.06 1ujyA13 PHE 17 HE2 -0.13 0.05 -0.04 -0.04 7.38 7.22 1ujyA13 PHE 17 HZ -0.10 -0.02 -0.04 -0.04 7.32 7.12 1ujyA13 ASN 18 H 0.35 0.05 0.13 -0.55 8.53 8.51 1ujyA13 ASN 18 HA 0.12 0.09 0.57 -0.75 4.76 4.78 1ujyA13 ASN 18 HB2 0.23 -0.03 0.20 -0.04 2.88 3.24 1ujyA13 ASN 18 HB3 0.12 0.02 0.07 -0.04 2.79 2.96 1ujyA13 ASN 18 HD21 0.14 -0.02 0.11 -0.04 7.03 7.23 1ujyA13 ASN 18 HD22 0.08 0.01 0.06 -0.04 7.74 7.84 1ujyA13 PHE 19 H 0.11 0.47 0.53 -0.55 8.34 8.90 1ujyA13 PHE 19 HA -0.04 0.10 0.93 -0.75 4.62 4.85 1ujyA13 PHE 19 HB2 -0.37 -0.05 0.06 -0.04 3.15 2.75 1ujyA13 PHE 19 HB3 -0.13 0.03 0.22 -0.04 3.06 3.14 1ujyA13 PHE 19 HD2 -0.01 -0.16 -0.01 -0.04 7.28 7.06 1ujyA13 PHE 19 HE2 0.14 0.11 0.04 -0.04 7.38 7.63 1ujyA13 PHE 19 HZ 0.20 -0.12 0.08 -0.04 7.32 7.44 1ujyA13 LYS 20 H -0.57 0.17 0.19 -0.55 8.42 7.66 1ujyA13 LYS 20 HA -0.26 0.17 0.99 -0.75 4.32 4.46 1ujyA13 LYS 20 HB2 -0.09 0.01 -0.06 -0.04 1.87 1.69 1ujyA13 LYS 20 HB3 -0.16 -0.02 0.07 -0.04 1.79 1.63 1ujyA13 LYS 20 HG2 -0.09 0.14 -0.14 -0.04 1.46 1.32 1ujyA13 LYS 20 HG3 -0.09 -0.04 0.07 -0.04 1.46 1.35 1ujyA13 LYS 20 HD2 -0.03 -0.03 -0.03 -0.04 1.69 1.56 1ujyA13 LYS 20 HD3 -0.03 0.01 -0.03 -0.04 1.68 1.59 1ujyA13 LYS 20 HE2 -0.02 0.01 -0.05 -0.04 2.99 2.88 1ujyA13 LYS 20 HE3 -0.01 -0.02 -0.03 -0.04 2.99 2.89 1ujyA13 GLN 21 H -0.17 0.14 0.13 -0.55 8.47 8.01 1ujyA13 GLN 21 HA -0.11 0.09 0.61 -0.75 4.36 4.20 1ujyA13 GLN 21 HB2 0.14 -0.09 -0.05 -0.04 2.15 2.10 1ujyA13 GLN 21 HB3 0.09 0.14 -0.17 -0.04 2.02 2.03 1ujyA13 GLN 21 HG2 -0.02 -0.11 0.04 -0.04 2.40 2.28 1ujyA13 GLN 21 HG3 0.03 -0.05 -0.31 -0.04 2.39 2.02 1ujyA13 GLN 21 HE21 0.04 0.03 -0.03 -0.04 6.97 6.97 1ujyA13 GLN 21 HE22 0.02 -0.06 -0.04 -0.04 7.69 7.57 1ujyA13 THR 22 H 0.20 0.10 0.21 -0.55 8.28 8.24 1ujyA13 THR 22 HA 0.06 0.16 0.53 -0.75 4.39 4.39 1ujyA13 THR 22 HB 0.11 0.02 0.10 -0.04 4.32 4.50 1ujyA13 THR 22 HG23 0.37 0.02 0.06 -0.04 1.22 1.62 1ujyA13 ASN 23 H 0.09 0.13 -0.07 -0.55 8.53 8.14 1ujyA13 ASN 23 HA 0.02 0.28 0.68 -0.75 4.76 4.99 1ujyA13 ASN 23 HB2 -0.00 0.09 -0.19 -0.04 2.88 2.74 1ujyA13 ASN 23 HB3 0.03 -0.23 0.03 -0.04 2.79 2.57 1ujyA13 ASN 23 HD21 -0.00 0.19 0.15 -0.04 7.03 7.32 1ujyA13 ASN 23 HD22 -0.00 0.03 0.08 -0.04 7.74 7.81 1ujyA13 GLU 24 H 0.03 0.20 0.14 -0.55 8.60 8.42 1ujyA13 GLU 24 HA 0.04 0.18 0.48 -0.75 4.29 4.25 1ujyA13 GLU 24 HB2 0.03 0.06 0.14 -0.04 2.09 2.29 1ujyA13 GLU 24 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 1ujyA13 GLU 24 HG2 0.02 -0.05 0.10 -0.04 2.34 2.36 1ujyA13 GLU 24 HG3 0.03 0.02 -0.14 -0.04 2.34 2.21 1ujyA13 ASP 25 H 0.05 -0.16 -0.39 -0.55 8.40 7.36 1ujyA13 ASP 25 HA 0.07 0.25 0.78 -0.75 4.63 4.98 1ujyA13 ASP 25 HB2 0.03 -0.11 0.06 -0.04 2.71 2.66 1ujyA13 ASP 25 HB3 0.08 -0.02 -0.05 -0.04 2.70 2.67 1ujyA13 GLU 26 H 0.11 -0.11 -0.17 -0.55 8.60 7.89 1ujyA13 GLU 26 HA 0.29 -0.23 0.60 -0.75 4.29 4.20 1ujyA13 GLU 26 HB2 0.16 -0.14 0.16 -0.04 2.09 2.23 1ujyA13 GLU 26 HB3 0.28 0.11 0.09 -0.04 1.99 2.43 1ujyA13 GLU 26 HG2 0.62 0.11 0.03 -0.04 2.34 3.06 1ujyA13 GLU 26 HG3 0.48 -0.21 0.23 -0.04 2.34 2.80 1ujyA13 LEU 27 H 0.44 0.78 0.32 -0.55 8.37 9.36 1ujyA13 LEU 27 HA 0.21 0.13 0.36 -0.75 4.35 4.28 1ujyA13 LEU 27 HB2 0.53 0.05 -0.37 -0.04 1.64 1.81 1ujyA13 LEU 27 HB3 0.32 -0.05 -0.27 -0.04 1.64 1.61 1ujyA13 LEU 27 HG 0.26 -0.05 -0.37 -0.04 1.64 1.43 1ujyA13 LEU 27 HD13 0.01 -0.01 -0.26 -0.04 0.93 0.63 1ujyA13 LEU 27 HD23 0.16 0.04 -0.54 -0.04 0.89 0.51 1ujyA13 SER 28 H 0.13 0.18 0.01 -0.55 8.46 8.24 1ujyA13 SER 28 HA 0.23 0.15 0.87 -0.75 4.49 4.99 1ujyA13 SER 28 HB2 0.05 -0.04 0.00 -0.04 3.95 3.92 1ujyA13 SER 28 HB3 0.08 0.05 0.01 -0.04 3.93 4.03 1ujyA13 VAL 29 H 0.35 0.25 0.05 -0.55 8.24 8.34 1ujyA13 VAL 29 HA 0.02 0.19 0.91 -0.75 4.13 4.49 1ujyA13 VAL 29 HB -0.06 -0.05 -0.13 -0.04 2.12 1.85 1ujyA13 VAL 29 HG13 -0.13 0.04 -0.09 -0.04 0.97 0.74 1ujyA13 VAL 29 HG23 -0.04 -0.00 -0.10 -0.04 0.95 0.77 1ujyA13 CYS 30 H 0.01 0.07 0.03 -0.55 8.50 8.07 1ujyA13 CYS 30 HA 0.06 0.17 0.98 -0.75 4.58 5.03 1ujyA13 CYS 30 HB2 0.02 0.00 0.10 -0.04 2.97 3.05 1ujyA13 CYS 30 HB3 0.03 0.05 -0.01 -0.04 2.97 3.00 1ujyA13 LYS 31 H 0.01 0.23 0.00 -0.55 8.42 8.11 1ujyA13 LYS 31 HA 0.01 0.05 0.20 -0.75 4.32 3.82 1ujyA13 LYS 31 HB2 0.04 -0.03 -0.51 -0.04 1.87 1.34 1ujyA13 LYS 31 HB3 0.02 0.03 -0.11 -0.04 1.79 1.70 1ujyA13 LYS 31 HG2 0.04 0.02 -0.03 -0.04 1.46 1.44 1ujyA13 LYS 31 HG3 0.06 0.06 -0.05 -0.04 1.46 1.48 1ujyA13 LYS 31 HD2 0.13 -0.01 0.13 -0.04 1.69 1.90 1ujyA13 LYS 31 HD3 0.09 -0.05 -0.03 -0.04 1.68 1.65 1ujyA13 LYS 31 HE2 0.04 0.03 -0.00 -0.04 2.99 3.01 1ujyA13 LYS 31 HE3 0.05 0.00 0.02 -0.04 2.99 3.02 1ujyA13 GLY 32 H -0.02 0.25 -0.04 -0.55 8.43 8.07 1ujyA13 GLY 32 HA2 -0.02 0.05 0.29 -0.51 4.01 3.82 1ujyA13 GLY 32 HA3 -0.01 0.13 0.44 -0.51 4.01 4.06 1ujyA13 ASP 33 H -0.06 0.01 -0.13 -0.55 8.40 7.66 1ujyA13 ASP 33 HA -0.07 0.28 0.96 -0.75 4.63 5.04 1ujyA13 ASP 33 HB2 -0.08 -0.13 0.08 -0.04 2.71 2.54 1ujyA13 ASP 33 HB3 -0.08 0.08 0.05 -0.04 2.70 2.71 1ujyA13 ILE 34 H -0.11 0.17 -0.01 -0.55 8.25 7.76 1ujyA13 ILE 34 HA -0.15 0.22 0.43 -0.75 4.18 3.94 1ujyA13 ILE 34 HB -0.12 0.00 0.08 -0.04 1.89 1.80 1ujyA13 ILE 34 HG12 -0.05 -0.04 -0.23 -0.04 1.49 1.13 1ujyA13 ILE 34 HG13 -0.07 0.00 -0.45 -0.04 1.21 0.65 1ujyA13 ILE 34 HG23 -0.32 -0.01 -0.23 -0.04 0.93 0.33 1ujyA13 ILE 34 HD13 -0.04 0.01 -0.07 -0.04 0.88 0.74 1ujyA13 ILE 35 H -0.20 0.71 0.43 -0.55 8.25 8.64 1ujyA13 ILE 35 HA -0.32 0.28 1.03 -0.75 4.18 4.42 1ujyA13 ILE 35 HB -0.39 -0.02 -0.01 -0.04 1.89 1.43 1ujyA13 ILE 35 HG12 -0.29 -0.08 -0.22 -0.04 1.49 0.86 1ujyA13 ILE 35 HG13 -0.25 0.19 -0.52 -0.04 1.21 0.58 1ujyA13 ILE 35 HG23 -0.13 -0.05 -0.38 -0.04 0.93 0.33 1ujyA13 ILE 35 HD13 -0.51 -0.02 -0.09 -0.04 0.88 0.22 1ujyA13 TYR 36 H -0.11 0.97 0.39 -0.55 8.29 8.99 1ujyA13 TYR 36 HA 0.00 0.31 0.80 -0.75 4.56 4.92 1ujyA13 TYR 36 HB2 -0.01 0.00 0.28 -0.04 3.06 3.29 1ujyA13 TYR 36 HB3 -0.02 -0.02 -0.01 -0.04 2.98 2.89 1ujyA13 TYR 36 HD2 -0.01 0.01 -0.12 -0.04 7.15 6.99 1ujyA13 TYR 36 HE2 -0.00 -0.02 -0.09 -0.04 6.85 6.70 1ujyA13 VAL 37 H 0.08 0.76 0.43 -0.55 8.24 8.96 1ujyA13 VAL 37 HA -0.07 0.03 0.66 -0.75 4.13 3.99 1ujyA13 VAL 37 HB -0.34 -0.02 0.11 -0.04 2.12 1.83 1ujyA13 VAL 37 HG13 -1.22 -0.00 -0.18 -0.04 0.97 -0.47 1ujyA13 VAL 37 HG23 0.36 0.05 -0.11 -0.04 0.95 1.21 1ujyA13 THR 38 H -0.23 0.43 0.52 -0.55 8.28 8.45 1ujyA13 THR 38 HA -0.14 0.08 0.91 -0.75 4.39 4.48 1ujyA13 THR 38 HB -0.08 -0.02 -0.03 -0.04 4.32 4.14 1ujyA13 THR 38 HG23 -0.16 -0.01 0.06 -0.04 1.22 1.06 1ujyA13 ARG 39 H -0.40 0.43 0.32 -0.55 8.46 8.26 1ujyA13 ARG 39 HA -0.24 0.16 0.51 -0.75 4.34 4.02 1ujyA13 ARG 39 HB2 -0.52 0.05 0.18 -0.04 1.90 1.57 1ujyA13 ARG 39 HB3 -0.71 -0.39 0.34 -0.04 1.80 1.00 1ujyA13 ARG 39 HG2 -0.23 -0.11 -0.11 -0.04 1.67 1.18 1ujyA13 ARG 39 HG3 -0.15 0.14 -0.17 -0.04 1.67 1.45 1ujyA13 ARG 39 HD2 -0.04 0.06 -0.01 -0.04 3.22 3.19 1ujyA13 ARG 39 HD3 -0.23 -0.03 0.01 -0.04 3.22 2.92 1ujyA13 VAL 40 H -0.79 -0.13 0.13 -0.55 8.24 6.90 1ujyA13 VAL 40 HA -2.15 -0.04 0.33 -0.75 4.13 1.51 1ujyA13 VAL 40 HB -0.37 0.34 0.36 -0.04 2.12 2.40 1ujyA13 VAL 40 HG13 -0.33 0.01 -0.09 -0.04 0.97 0.53 1ujyA13 VAL 40 HG23 -0.71 -0.08 -0.62 -0.04 0.95 -0.50 1ujyA13 GLU 41 H -0.05 0.02 0.24 -0.55 8.60 8.27 1ujyA13 GLU 41 HA 0.16 0.29 0.90 -0.75 4.29 4.89 1ujyA13 GLU 41 HB2 0.53 0.22 0.21 -0.04 2.09 3.01 1ujyA13 GLU 41 HB3 0.34 -0.20 0.13 -0.04 1.99 2.21 1ujyA13 GLU 41 HG2 0.10 0.08 -0.29 -0.04 2.34 2.19 1ujyA13 GLU 41 HG3 0.54 -0.05 -0.03 -0.04 2.34 2.75 1ujyA13 GLU 42 H 0.18 0.17 0.17 -0.55 8.60 8.59 1ujyA13 GLU 42 HA 0.17 0.23 0.77 -0.75 4.29 4.70 1ujyA13 GLU 42 HB2 0.10 -0.02 0.06 -0.04 2.09 2.18 1ujyA13 GLU 42 HB3 0.07 0.04 0.11 -0.04 1.99 2.17 1ujyA13 GLU 42 HG2 0.19 -0.08 -0.22 -0.04 2.34 2.19 1ujyA13 GLU 42 HG3 0.10 0.08 0.02 -0.04 2.34 2.49 1ujyA13 GLY 43 H 0.20 -0.03 -0.06 -0.55 8.43 8.00 1ujyA13 GLY 43 HA2 0.10 0.12 0.41 -0.51 4.01 4.13 1ujyA13 GLY 43 HA3 0.16 -0.03 0.31 -0.51 4.01 3.94 1ujyA13 GLY 44 H 0.21 0.08 -0.21 -0.55 8.43 7.97 1ujyA13 GLY 44 HA2 -0.09 0.09 0.24 -0.51 4.01 3.75 1ujyA13 GLY 44 HA3 -0.01 0.13 0.49 -0.51 4.01 4.11 1ujyA13 TRP 45 H 0.49 0.05 0.08 -0.55 7.97 8.04 1ujyA13 TRP 45 HA 0.07 0.23 0.84 -0.75 4.62 5.01 1ujyA13 TRP 45 HB2 0.22 -0.01 0.02 -0.04 3.23 3.42 1ujyA13 TRP 45 HB3 0.44 -0.06 0.03 -0.04 3.23 3.60 1ujyA13 TRP 45 HD1 -0.01 -0.03 -0.13 -0.04 7.22 7.00 1ujyA13 TRP 45 HE1 -0.01 0.06 -0.08 -0.04 10.20 10.13 1ujyA13 TRP 45 HE3 0.22 -0.11 -0.13 -0.04 7.59 7.53 1ujyA13 TRP 45 HZ2 0.04 0.05 -0.03 -0.04 7.44 7.45 1ujyA13 TRP 45 HZ3 0.24 -0.01 -0.04 -0.04 7.13 7.28 1ujyA13 TRP 45 HH2 0.12 0.03 0.00 -0.04 7.19 7.30 1ujyA13 TRP 46 H 0.16 0.44 0.35 -0.55 7.97 8.38 1ujyA13 TRP 46 HA -0.23 0.00 1.02 -0.75 4.62 4.67 1ujyA13 TRP 46 HB2 -0.52 0.09 0.03 -0.04 3.23 2.79 1ujyA13 TRP 46 HB3 -0.80 -0.01 -0.09 -0.04 3.23 2.29 1ujyA13 TRP 46 HD1 -0.03 0.23 0.19 -0.04 7.22 7.57 1ujyA13 TRP 46 HE1 -0.03 0.21 -0.23 -0.04 10.20 10.10 1ujyA13 TRP 46 HE3 0.08 -0.03 -0.14 -0.04 7.59 7.45 1ujyA13 TRP 46 HZ2 -0.04 0.11 -0.12 -0.04 7.44 7.35 1ujyA13 TRP 46 HZ3 0.03 -0.01 -0.15 -0.04 7.13 6.96 1ujyA13 TRP 46 HH2 -0.02 0.05 -0.11 -0.04 7.19 7.06 1ujyA13 GLU 47 H -0.85 0.02 0.22 -0.55 8.60 7.44 1ujyA13 GLU 47 HA -0.79 0.37 1.15 -0.75 4.29 4.26 1ujyA13 GLU 47 HB2 -3.37 0.02 -0.00 -0.04 2.09 -1.31 1ujyA13 GLU 47 HB3 -1.55 -0.10 0.22 -0.04 1.99 0.52 1ujyA13 GLU 47 HG2 -0.48 -0.17 -0.12 -0.04 2.34 1.53 1ujyA13 GLU 47 HG3 -0.53 0.21 -0.01 -0.04 2.34 1.97 1ujyA13 GLY 48 H 0.01 0.44 0.25 -0.55 8.43 8.58 1ujyA13 GLY 48 HA2 -0.05 -0.08 1.16 -0.51 4.01 4.53 1ujyA13 GLY 48 HA3 0.26 -0.06 0.12 -0.51 4.01 3.82 1ujyA13 THR 49 H 0.12 0.20 0.25 -0.55 8.28 8.31 1ujyA13 THR 49 HA 0.08 0.11 0.86 -0.75 4.39 4.69 1ujyA13 THR 49 HB 0.14 -0.05 0.07 -0.04 4.32 4.43 1ujyA13 THR 49 HG23 0.16 0.06 0.01 -0.04 1.22 1.40 1ujyA13 LEU 50 H 0.04 0.49 0.04 -0.55 8.37 8.39 1ujyA13 LEU 50 HA -0.12 0.26 1.01 -0.75 4.35 4.74 1ujyA13 LEU 50 HB2 -0.07 -0.04 -0.15 -0.04 1.64 1.33 1ujyA13 LEU 50 HB3 0.00 -0.02 -0.09 -0.04 1.64 1.49 1ujyA13 LEU 50 HG -0.03 0.08 -0.02 -0.04 1.64 1.63 1ujyA13 LEU 50 HD13 -0.12 0.07 -0.02 -0.04 0.93 0.81 1ujyA13 LEU 50 HD23 -0.03 -0.03 -0.04 -0.04 0.89 0.75 1ujyA13 ASN 51 H -0.06 0.19 0.12 -0.55 8.53 8.24 1ujyA13 ASN 51 HA 0.04 0.02 0.38 -0.75 4.76 4.44 1ujyA13 ASN 51 HB2 -0.01 -0.01 0.20 -0.04 2.88 3.02 1ujyA13 ASN 51 HB3 0.01 0.05 0.10 -0.04 2.79 2.91 1ujyA13 ASN 51 HD21 -0.06 -0.03 0.12 -0.04 7.03 7.03 1ujyA13 ASN 51 HD22 -0.05 -0.00 0.08 -0.04 7.74 7.73 1ujyA13 GLY 52 H 0.05 0.13 0.39 -0.55 8.43 8.45 1ujyA13 GLY 52 HA2 0.03 -0.02 0.38 -0.51 4.01 3.90 1ujyA13 GLY 52 HA3 0.03 0.04 0.51 -0.51 4.01 4.08 1ujyA13 ARG 53 H 0.04 1.05 0.06 -0.55 8.46 9.06 1ujyA13 ARG 53 HA 0.05 0.26 0.88 -0.75 4.34 4.77 1ujyA13 ARG 53 HB2 0.03 -0.04 -0.36 -0.04 1.90 1.49 1ujyA13 ARG 53 HB3 0.05 -0.13 -0.13 -0.04 1.80 1.55 1ujyA13 ARG 53 HG2 0.06 0.05 0.09 -0.04 1.67 1.83 1ujyA13 ARG 53 HG3 0.04 0.16 -0.04 -0.04 1.67 1.79 1ujyA13 ARG 53 HD2 0.03 -0.03 -0.03 -0.04 3.22 3.15 1ujyA13 ARG 53 HD3 0.06 -0.16 0.07 -0.04 3.22 3.15 1ujyA13 THR 54 H 0.08 0.40 0.18 -0.55 8.28 8.39 1ujyA13 THR 54 HA 0.08 0.05 0.73 -0.75 4.39 4.49 1ujyA13 THR 54 HB 0.05 0.01 -0.01 -0.04 4.32 4.34 1ujyA13 THR 54 HG23 0.03 0.01 0.08 -0.04 1.22 1.29 1ujyA13 GLY 55 H 0.07 0.45 0.28 -0.55 8.43 8.68 1ujyA13 GLY 55 HA2 0.22 0.04 0.34 -0.51 4.01 4.10 1ujyA13 GLY 55 HA3 0.24 0.26 0.67 -0.51 4.01 4.66 1ujyA13 TRP 56 H 0.53 0.10 0.28 -0.55 7.97 8.32 1ujyA13 TRP 56 HA 0.05 0.34 1.05 -0.75 4.62 5.30 1ujyA13 TRP 56 HB2 0.13 -0.01 0.06 -0.04 3.23 3.37 1ujyA13 TRP 56 HB3 0.29 -0.08 0.04 -0.04 3.23 3.44 1ujyA13 TRP 56 HD1 0.01 -0.02 -0.12 -0.04 7.22 7.06 1ujyA13 TRP 56 HE1 -0.02 0.07 -0.08 -0.04 10.20 10.13 1ujyA13 TRP 56 HE3 0.22 -0.13 -0.39 -0.04 7.59 7.24 1ujyA13 TRP 56 HZ2 -0.03 0.07 -0.04 -0.04 7.44 7.40 1ujyA13 TRP 56 HZ3 0.11 0.06 -0.11 -0.04 7.13 7.15 1ujyA13 TRP 56 HH2 -0.00 0.05 -0.04 -0.04 7.19 7.16 1ujyA13 PHE 57 H 0.16 0.23 0.37 -0.55 8.34 8.55 1ujyA13 PHE 57 HA 0.33 0.10 0.48 -0.75 4.62 4.78 1ujyA13 PHE 57 HB2 -0.26 0.07 0.02 -0.04 3.15 2.94 1ujyA13 PHE 57 HB3 0.16 0.12 -0.20 -0.04 3.06 3.10 1ujyA13 PHE 57 HD2 -0.04 0.08 -0.62 -0.04 7.28 6.66 1ujyA13 PHE 57 HE2 0.07 -0.04 -0.25 -0.04 7.38 7.11 1ujyA13 PHE 57 HZ 0.19 0.00 -0.28 -0.04 7.32 7.19 1ujyA13 PRO 58 HA -0.54 0.15 0.70 -0.51 4.44 4.24 1ujyA13 PRO 58 HB2 -1.49 -0.05 0.04 -0.04 2.28 0.74 1ujyA13 PRO 58 HB3 -0.74 0.10 0.12 -0.04 2.02 1.46 1ujyA13 PRO 58 HG2 -0.70 0.02 0.13 -0.04 2.03 1.44 1ujyA13 PRO 58 HG3 -0.10 0.11 0.11 -0.04 2.03 2.10 1ujyA13 PRO 58 HD2 -1.05 0.12 0.20 -0.04 3.68 2.90 1ujyA13 PRO 58 HD3 -0.09 0.14 0.22 -0.04 3.65 3.88 1ujyA13 SER 59 H -0.47 0.27 0.27 -0.55 8.46 7.97 1ujyA13 SER 59 HA -0.12 0.14 0.67 -0.75 4.49 4.43 1ujyA13 SER 59 HB2 -0.85 0.09 -0.04 -0.04 3.95 3.10 1ujyA13 SER 59 HB3 -0.64 -0.06 -0.02 -0.04 3.93 3.17 1ujyA13 ASN 60 H -0.56 0.04 0.06 -0.55 8.53 7.52 1ujyA13 ASN 60 HA -0.24 0.09 0.26 -0.75 4.76 4.12 1ujyA13 ASN 60 HB2 -0.74 -0.10 0.02 -0.04 2.88 2.02 1ujyA13 ASN 60 HB3 0.01 0.06 -0.04 -0.04 2.79 2.78 1ujyA13 ASN 60 HD21 -0.42 -0.06 0.07 -0.04 7.03 6.57 1ujyA13 ASN 60 HD22 -0.24 0.06 0.07 -0.04 7.74 7.59 1ujyA13 TYR 61 H -0.63 -0.13 -0.83 -0.55 8.29 6.14 1ujyA13 TYR 61 HA -0.05 0.17 0.69 -0.75 4.56 4.61 1ujyA13 TYR 61 HB2 -0.23 -0.05 0.02 -0.04 3.06 2.75 1ujyA13 TYR 61 HB3 -0.04 -0.01 -0.02 -0.04 2.98 2.87 1ujyA13 TYR 61 HD2 -0.19 0.06 -0.31 -0.04 7.15 6.68 1ujyA13 TYR 61 HE2 -0.04 0.03 -0.03 -0.04 6.85 6.77 1ujyA13 VAL 62 H -0.15 0.09 -0.03 -0.55 8.24 7.60 1ujyA13 VAL 62 HA -0.10 -0.13 0.28 -0.75 4.13 3.43 1ujyA13 VAL 62 HB -0.09 0.18 0.20 -0.04 2.12 2.37 1ujyA13 VAL 62 HG13 0.08 0.00 -0.29 -0.04 0.97 0.72 1ujyA13 VAL 62 HG23 -0.34 -0.04 -0.22 -0.04 0.95 0.30 1ujyA13 ARG 63 H -0.04 0.35 0.17 -0.55 8.46 8.39 1ujyA13 ARG 63 HA -0.03 0.15 0.62 -0.75 4.34 4.33 1ujyA13 ARG 63 HB2 -0.01 0.04 0.14 -0.04 1.90 2.04 1ujyA13 ARG 63 HB3 -0.01 -0.11 0.05 -0.04 1.80 1.69 1ujyA13 ARG 63 HG2 -0.00 -0.03 0.13 -0.04 1.67 1.72 1ujyA13 ARG 63 HG3 -0.00 0.02 0.07 -0.04 1.67 1.71 1ujyA13 ARG 63 HD2 0.00 -0.05 0.00 -0.04 3.22 3.13 1ujyA13 ARG 63 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 1ujyA13 GLU 64 H -0.00 0.18 0.17 -0.55 8.60 8.40 1ujyA13 GLU 64 HA 0.06 0.02 0.79 -0.75 4.29 4.41 1ujyA13 GLU 64 HB2 0.09 0.02 -0.02 -0.04 2.09 2.14 1ujyA13 GLU 64 HB3 0.03 0.03 0.06 -0.04 1.99 2.08 1ujyA13 GLU 64 HG2 0.06 0.06 -0.44 -0.04 2.34 1.98 1ujyA13 GLU 64 HG3 0.11 -0.12 -0.01 -0.04 2.34 2.28 1ujyA13 ILE 65 H 0.05 0.70 0.49 -0.55 8.25 8.94 1ujyA13 ILE 65 HA 0.02 0.21 0.91 -0.75 4.18 4.57 1ujyA13 ILE 65 HB 0.03 -0.04 0.11 -0.04 1.89 1.95 1ujyA13 ILE 65 HG12 0.01 -0.03 -0.14 -0.04 1.49 1.28 1ujyA13 ILE 65 HG13 -0.00 -0.04 -0.16 -0.04 1.21 0.96 1ujyA13 ILE 65 HG23 0.02 -0.01 -0.03 -0.04 0.93 0.87 1ujyA13 ILE 65 HD13 0.00 0.04 -0.30 -0.04 0.88 0.58 1ujyA13 LYS 66 H 0.05 0.23 0.29 -0.55 8.42 8.44 1ujyA13 LYS 66 HA 0.04 0.03 0.48 -0.75 4.32 4.11 1ujyA13 LYS 66 HB2 0.06 -0.00 0.26 -0.04 1.87 2.14 1ujyA13 LYS 66 HB3 0.04 -0.07 0.10 -0.04 1.79 1.82 1ujyA13 LYS 66 HG2 0.05 0.02 0.15 -0.04 1.46 1.65 1ujyA13 LYS 66 HG3 0.07 -0.16 0.19 -0.04 1.46 1.52 1ujyA13 LYS 66 HD2 0.04 -0.09 0.08 -0.04 1.69 1.68 1ujyA13 LYS 66 HD3 0.05 0.04 0.05 -0.04 1.68 1.78 1ujyA13 LYS 66 HE2 0.06 0.05 0.06 -0.04 2.99 3.12 1ujyA13 LYS 66 HE3 0.05 -0.00 0.05 -0.04 2.99 3.05 1ujyA13 SER 67 H 0.03 0.15 0.30 -0.55 8.46 8.40 1ujyA13 SER 67 HA 0.02 0.22 0.71 -0.75 4.49 4.69 1ujyA13 SER 67 HB2 0.02 -0.02 0.17 -0.04 3.95 4.08 1ujyA13 SER 67 HB3 0.02 0.02 0.06 -0.04 3.93 3.98 1ujyA13 SER 68 H 0.03 0.04 0.01 -0.55 8.46 7.99 1ujyA13 SER 68 HA 0.02 0.22 0.61 -0.75 4.49 4.58 1ujyA13 SER 68 HB2 0.03 -0.06 0.10 -0.04 3.95 3.98 1ujyA13 SER 68 HB3 0.03 0.09 0.02 -0.04 3.93 4.03 1ujyA13 GLU 69 H 0.03 0.04 -0.53 -0.55 8.60 7.59 1ujyA13 GLU 69 HA -0.04 0.24 0.74 -0.75 4.29 4.48 1ujyA13 GLU 69 HB2 0.05 0.06 -0.01 -0.04 2.09 2.15 1ujyA13 GLU 69 HB3 0.00 0.06 0.01 -0.04 1.99 2.02 1ujyA13 GLU 69 HG2 0.02 -0.16 -0.15 -0.04 2.34 2.02 1ujyA13 GLU 69 HG3 0.03 -0.09 0.09 -0.04 2.34 2.34 1ujyA13 ARG 70 H 0.03 0.08 -0.32 -0.55 8.46 7.70 1ujyA13 ARG 70 HA 0.05 0.10 0.35 -0.75 4.34 4.08 1ujyA13 ARG 70 HB2 0.03 0.02 0.12 -0.04 1.90 2.02 1ujyA13 ARG 70 HB3 0.02 0.05 -0.08 -0.04 1.80 1.74 1ujyA13 ARG 70 HG2 0.03 -0.00 0.05 -0.04 1.67 1.70 1ujyA13 ARG 70 HG3 0.02 0.02 -0.00 -0.04 1.67 1.67 1ujyA13 ARG 70 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1ujyA13 ARG 70 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1ujyA13 SER 71 H 0.01 0.11 -0.46 -0.55 8.46 7.58 1ujyA13 SER 71 HA 0.01 0.20 0.72 -0.75 4.49 4.66 1ujyA13 SER 71 HB2 0.01 -0.03 -0.03 -0.04 3.95 3.86 1ujyA13 SER 71 HB3 0.01 0.02 -0.02 -0.04 3.93 3.90 1ujyA13 GLY 72 H -0.01 0.14 -0.90 -0.55 8.43 7.12 1ujyA13 GLY 72 HA2 -0.02 0.04 0.42 -0.51 4.01 3.94 1ujyA13 GLY 72 HA3 -0.09 0.03 0.34 -0.51 4.01 3.79 1ujyA13 PRO 73 HA -0.02 0.03 0.52 -0.51 4.44 4.45 1ujyA13 PRO 73 HB2 -0.01 0.08 -0.08 -0.04 2.28 2.23 1ujyA13 PRO 73 HB3 -0.06 0.01 0.04 -0.04 2.02 1.97 1ujyA13 PRO 73 HG2 -0.03 0.03 0.03 -0.04 2.03 2.02 1ujyA13 PRO 73 HG3 -0.17 0.01 0.03 -0.04 2.03 1.86 1ujyA13 PRO 73 HD2 -0.05 0.34 0.14 -0.04 3.68 4.07 1ujyA13 PRO 73 HD3 -0.20 0.04 0.17 -0.04 3.65 3.62 1ujyA13 SER 74 H 0.01 0.12 0.12 -0.55 8.46 8.15 1ujyA13 SER 74 HA 0.01 0.02 0.23 -0.75 4.49 4.00 1ujyA13 SER 74 HB2 0.01 -0.05 -0.05 -0.04 3.95 3.82 1ujyA13 SER 74 HB3 0.01 0.05 0.09 -0.04 3.93 4.04 1ujyA13 SER 75 H 0.02 0.11 0.15 -0.55 8.46 8.20 1ujyA13 SER 75 HA 0.06 0.11 0.33 -0.75 4.49 4.23 1ujyA13 SER 75 HB2 0.02 -0.04 0.17 -0.04 3.95 4.06 1ujyA13 SER 75 HB3 0.02 -0.01 -0.02 -0.04 3.93 3.87 1ujyA13 GLY 76 H 0.02 0.06 -0.15 -0.55 8.43 7.81 1ujyA13 GLY 76 HA2 0.01 0.00 0.11 -0.51 4.01 3.63 1ujyA13 GLY 76 HA3 0.02 0.15 0.13 -0.51 4.01 3.81