============================================================================= 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 6.889 -3.852 -0.534 -99.200 -91.000 PHE 17 1.000 -10.462 12.048 5.419 -99.200 -91.000 PHE 19 1.000 -8.893 8.651 -0.787 -99.200 -91.000 TYR 36 0.840 -3.601 -6.911 2.850 -99.200 -91.000 TRP 45 1.040 -1.810 9.734 -7.346 -99.200 -91.000 TRP6 45 1.020 -4.142 9.633 -7.094 -99.200 -91.000 TRP 46 1.040 3.010 4.301 -1.632 -99.200 -91.000 TRP6 46 1.020 3.354 3.337 0.481 -99.200 -91.000 TRP 56 1.040 -2.110 2.947 -8.985 -99.200 -91.000 TRP6 56 1.020 0.190 3.390 -8.830 -99.200 -91.000 PHE 57 1.000 -3.471 2.984 -1.031 -99.200 -91.000 TYR 61 0.840 -4.246 12.912 1.743 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujyA16 GLY 1 HA2 0.01 -0.06 0.14 -0.51 4.01 3.59 1ujyA16 GLY 1 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 1ujyA16 SER 2 H 0.00 0.23 0.09 -0.55 8.46 8.24 1ujyA16 SER 2 HA -0.00 0.12 0.78 -0.75 4.49 4.63 1ujyA16 SER 2 HB2 -0.02 0.04 -0.02 -0.04 3.95 3.91 1ujyA16 SER 2 HB3 -0.01 0.06 -0.18 -0.04 3.93 3.76 1ujyA16 SER 3 H -0.00 0.19 0.10 -0.55 8.46 8.20 1ujyA16 SER 3 HA 0.03 0.20 0.94 -0.75 4.49 4.92 1ujyA16 SER 3 HB2 0.05 0.02 -0.04 -0.04 3.95 3.93 1ujyA16 SER 3 HB3 0.09 0.04 -0.07 -0.04 3.93 3.94 1ujyA16 GLY 4 H 0.13 0.09 0.05 -0.55 8.43 8.15 1ujyA16 GLY 4 HA2 -0.27 -0.01 0.28 -0.51 4.01 3.50 1ujyA16 GLY 4 HA3 -0.83 0.04 0.31 -0.51 4.01 3.01 1ujyA16 SER 5 H -0.04 0.14 -0.13 -0.55 8.46 7.89 1ujyA16 SER 5 HA -0.09 0.13 0.67 -0.75 4.49 4.44 1ujyA16 SER 5 HB2 -0.04 0.02 -0.10 -0.04 3.95 3.79 1ujyA16 SER 5 HB3 -0.06 0.14 -0.38 -0.04 3.93 3.59 1ujyA16 SER 6 H -0.06 0.10 -0.02 -0.55 8.46 7.93 1ujyA16 SER 6 HA -0.02 0.23 0.94 -0.75 4.49 4.89 1ujyA16 SER 6 HB2 -0.02 -0.05 -0.18 -0.04 3.95 3.65 1ujyA16 SER 6 HB3 -0.04 0.03 0.03 -0.04 3.93 3.91 1ujyA16 GLY 7 H -0.04 0.12 -0.04 -0.55 8.43 7.92 1ujyA16 GLY 7 HA2 -0.03 0.08 0.41 -0.51 4.01 3.97 1ujyA16 GLY 7 HA3 -0.03 0.04 0.43 -0.51 4.01 3.95 1ujyA16 SER 8 H -0.02 0.21 0.18 -0.55 8.46 8.28 1ujyA16 SER 8 HA -0.01 0.20 1.02 -0.75 4.49 4.95 1ujyA16 SER 8 HB2 -0.01 -0.02 0.06 -0.04 3.95 3.94 1ujyA16 SER 8 HB3 0.02 0.03 0.03 -0.04 3.93 3.96 1ujyA16 HIS 9 H 0.01 0.06 0.12 -0.55 8.41 8.06 1ujyA16 HIS 9 HA -0.05 -0.03 0.41 -0.75 4.63 4.20 1ujyA16 HIS 9 HB2 -0.07 -0.06 -0.05 -0.04 3.26 3.04 1ujyA16 HIS 9 HB3 -0.10 0.29 0.05 -0.04 3.20 3.40 1ujyA16 HIS 9 HD2 -0.14 0.22 -0.22 -0.04 6.97 6.78 1ujyA16 HIS 9 HE1 -0.06 0.02 -0.03 -0.04 7.75 7.63 1ujyA16 GLN 10 H -0.40 0.15 0.08 -0.55 8.47 7.76 1ujyA16 GLN 10 HA 0.09 0.26 0.46 -0.75 4.36 4.41 1ujyA16 GLN 10 HB2 -0.07 0.05 -0.48 -0.04 2.15 1.61 1ujyA16 GLN 10 HB3 -0.06 -0.06 -0.05 -0.04 2.02 1.81 1ujyA16 GLN 10 HG2 -0.24 -0.00 -0.13 -0.04 2.40 1.98 1ujyA16 GLN 10 HG3 0.10 -0.11 -0.12 -0.04 2.39 2.22 1ujyA16 GLN 10 HE21 -0.27 0.11 -0.20 -0.04 6.97 6.56 1ujyA16 GLN 10 HE22 -0.13 -0.19 -0.28 -0.04 7.69 7.05 1ujyA16 LEU 11 H 0.11 0.28 0.22 -0.55 8.37 8.43 1ujyA16 LEU 11 HA 0.06 0.14 1.05 -0.75 4.35 4.84 1ujyA16 LEU 11 HB2 0.07 0.12 0.01 -0.04 1.64 1.80 1ujyA16 LEU 11 HB3 0.11 -0.05 0.08 -0.04 1.64 1.75 1ujyA16 LEU 11 HG 0.10 0.01 0.01 -0.04 1.64 1.72 1ujyA16 LEU 11 HD13 0.27 0.03 -0.12 -0.04 0.93 1.07 1ujyA16 LEU 11 HD23 0.20 -0.01 -0.07 -0.04 0.89 0.96 1ujyA16 ILE 12 H 0.10 0.12 0.16 -0.55 8.25 8.09 1ujyA16 ILE 12 HA 0.09 0.28 0.73 -0.75 4.18 4.53 1ujyA16 ILE 12 HB 0.08 -0.10 0.22 -0.04 1.89 2.05 1ujyA16 ILE 12 HG12 0.29 0.05 -0.08 -0.04 1.49 1.71 1ujyA16 ILE 12 HG13 0.38 0.00 -0.23 -0.04 1.21 1.33 1ujyA16 ILE 12 HG23 0.03 -0.00 -0.11 -0.04 0.93 0.81 1ujyA16 ILE 12 HD13 0.09 0.02 -0.03 -0.04 0.88 0.92 1ujyA16 VAL 13 H 0.03 0.75 0.42 -0.55 8.24 8.89 1ujyA16 VAL 13 HA 0.06 0.04 1.11 -0.75 4.13 4.59 1ujyA16 VAL 13 HB 0.14 0.37 -0.05 -0.04 2.12 2.54 1ujyA16 VAL 13 HG13 0.30 -0.03 -0.25 -0.04 0.97 0.95 1ujyA16 VAL 13 HG23 0.27 0.00 -0.02 -0.04 0.95 1.16 1ujyA16 LYS 14 H -0.00 0.40 0.10 -0.55 8.42 8.37 1ujyA16 LYS 14 HA -0.08 0.08 0.73 -0.75 4.32 4.29 1ujyA16 LYS 14 HB2 -0.03 -0.03 -0.08 -0.04 1.87 1.69 1ujyA16 LYS 14 HB3 -0.02 0.08 -0.00 -0.04 1.79 1.81 1ujyA16 LYS 14 HG2 -0.02 0.09 -0.02 -0.04 1.46 1.47 1ujyA16 LYS 14 HG3 -0.05 -0.11 0.04 -0.04 1.46 1.31 1ujyA16 LYS 14 HD2 -0.05 -0.21 -0.24 -0.04 1.69 1.15 1ujyA16 LYS 14 HD3 -0.06 0.00 -0.20 -0.04 1.68 1.38 1ujyA16 LYS 14 HE2 -0.02 0.01 -0.09 -0.04 2.99 2.85 1ujyA16 LYS 14 HE3 -0.02 0.07 -0.05 -0.04 2.99 2.96 1ujyA16 ALA 15 H -0.10 -0.04 0.03 -0.55 8.40 7.74 1ujyA16 ALA 15 HA -0.14 0.11 0.43 -0.75 4.34 3.99 1ujyA16 ALA 15 HB3 -0.13 0.00 -0.10 -0.04 1.41 1.14 1ujyA16 ARG 16 H -0.18 0.10 0.06 -0.55 8.46 7.89 1ujyA16 ARG 16 HA -0.01 0.15 0.68 -0.75 4.34 4.41 1ujyA16 ARG 16 HB2 -0.06 0.32 -0.04 -0.04 1.90 2.08 1ujyA16 ARG 16 HB3 -0.23 -0.12 0.09 -0.04 1.80 1.50 1ujyA16 ARG 16 HG2 0.35 -0.05 -0.11 -0.04 1.67 1.82 1ujyA16 ARG 16 HG3 0.12 -0.04 -0.02 -0.04 1.67 1.69 1ujyA16 ARG 16 HD2 0.00 0.15 0.06 -0.04 3.22 3.40 1ujyA16 ARG 16 HD3 0.08 -0.07 0.00 -0.04 3.22 3.19 1ujyA16 PHE 17 H -0.40 0.16 0.11 -0.55 8.34 7.66 1ujyA16 PHE 17 HA 0.03 0.12 0.65 -0.75 4.62 4.67 1ujyA16 PHE 17 HB2 0.04 -0.05 0.10 -0.04 3.15 3.19 1ujyA16 PHE 17 HB3 0.04 0.06 -0.24 -0.04 3.06 2.88 1ujyA16 PHE 17 HD2 0.07 0.08 -0.39 -0.04 7.28 7.00 1ujyA16 PHE 17 HE2 0.13 0.05 -0.04 -0.04 7.38 7.47 1ujyA16 PHE 17 HZ 0.18 -0.02 -0.03 -0.04 7.32 7.41 1ujyA16 ASN 18 H 0.33 0.04 0.07 -0.55 8.53 8.42 1ujyA16 ASN 18 HA 0.15 -0.06 0.43 -0.75 4.76 4.52 1ujyA16 ASN 18 HB2 0.17 -0.04 0.14 -0.04 2.88 3.11 1ujyA16 ASN 18 HB3 0.21 -0.00 0.15 -0.04 2.79 3.11 1ujyA16 ASN 18 HD21 0.07 -0.02 -0.01 -0.04 7.03 7.03 1ujyA16 ASN 18 HD22 0.05 0.00 -0.02 -0.04 7.74 7.73 1ujyA16 PHE 19 H 0.15 0.36 0.54 -0.55 8.34 8.83 1ujyA16 PHE 19 HA -0.01 0.06 0.93 -0.75 4.62 4.85 1ujyA16 PHE 19 HB2 -0.34 -0.02 0.13 -0.04 3.15 2.88 1ujyA16 PHE 19 HB3 -0.13 0.05 0.22 -0.04 3.06 3.16 1ujyA16 PHE 19 HD2 -0.16 -0.15 0.01 -0.04 7.28 6.94 1ujyA16 PHE 19 HE2 -0.12 0.05 0.07 -0.04 7.38 7.34 1ujyA16 PHE 19 HZ -0.10 -0.12 0.10 -0.04 7.32 7.16 1ujyA16 LYS 20 H -0.64 0.16 0.21 -0.55 8.42 7.59 1ujyA16 LYS 20 HA -0.22 0.17 0.95 -0.75 4.32 4.47 1ujyA16 LYS 20 HB2 -0.10 0.02 -0.07 -0.04 1.87 1.68 1ujyA16 LYS 20 HB3 -0.20 -0.02 0.04 -0.04 1.79 1.57 1ujyA16 LYS 20 HG2 -0.07 -0.01 -0.07 -0.04 1.46 1.27 1ujyA16 LYS 20 HG3 -0.12 0.08 0.01 -0.04 1.46 1.39 1ujyA16 LYS 20 HD2 -0.05 0.03 -0.02 -0.04 1.69 1.61 1ujyA16 LYS 20 HD3 -0.03 -0.02 -0.04 -0.04 1.68 1.55 1ujyA16 LYS 20 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.89 1ujyA16 LYS 20 HE3 -0.03 -0.00 -0.00 -0.04 2.99 2.91 1ujyA16 GLN 21 H -0.14 0.14 0.10 -0.55 8.47 8.03 1ujyA16 GLN 21 HA -0.11 0.15 0.72 -0.75 4.36 4.36 1ujyA16 GLN 21 HB2 0.14 -0.09 -0.12 -0.04 2.15 2.03 1ujyA16 GLN 21 HB3 0.09 0.11 -0.37 -0.04 2.02 1.81 1ujyA16 GLN 21 HG2 -0.01 -0.07 -0.02 -0.04 2.40 2.26 1ujyA16 GLN 21 HG3 0.03 -0.12 -0.47 -0.04 2.39 1.79 1ujyA16 GLN 21 HE21 0.12 -0.18 -0.39 -0.04 6.97 6.47 1ujyA16 GLN 21 HE22 0.09 0.24 -0.18 -0.04 7.69 7.80 1ujyA16 THR 22 H 0.16 0.13 0.18 -0.55 8.28 8.20 1ujyA16 THR 22 HA 0.03 0.15 0.48 -0.75 4.39 4.29 1ujyA16 THR 22 HB 0.09 0.02 0.10 -0.04 4.32 4.49 1ujyA16 THR 22 HG23 0.26 0.02 0.04 -0.04 1.22 1.50 1ujyA16 ASN 23 H 0.07 0.14 -0.18 -0.55 8.53 8.02 1ujyA16 ASN 23 HA 0.02 0.25 0.63 -0.75 4.76 4.90 1ujyA16 ASN 23 HB2 0.02 -0.15 0.01 -0.04 2.88 2.71 1ujyA16 ASN 23 HB3 0.00 0.00 0.12 -0.04 2.79 2.88 1ujyA16 ASN 23 HD21 -0.01 -0.04 0.08 -0.04 7.03 7.03 1ujyA16 ASN 23 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.69 1ujyA16 GLU 24 H 0.02 0.21 0.12 -0.55 8.60 8.41 1ujyA16 GLU 24 HA 0.04 0.15 0.39 -0.75 4.29 4.11 1ujyA16 GLU 24 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 1ujyA16 GLU 24 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1ujyA16 GLU 24 HG2 0.02 -0.06 -0.05 -0.04 2.34 2.21 1ujyA16 GLU 24 HG3 0.02 0.05 -0.03 -0.04 2.34 2.34 1ujyA16 ASP 25 H 0.04 -0.15 -0.52 -0.55 8.40 7.22 1ujyA16 ASP 25 HA 0.06 0.20 0.64 -0.75 4.63 4.77 1ujyA16 ASP 25 HB2 0.02 -0.05 0.05 -0.04 2.71 2.69 1ujyA16 ASP 25 HB3 0.04 -0.06 -0.05 -0.04 2.70 2.60 1ujyA16 GLU 26 H 0.10 -0.02 -0.18 -0.55 8.60 7.96 1ujyA16 GLU 26 HA 0.29 -0.24 0.58 -0.75 4.29 4.16 1ujyA16 GLU 26 HB2 0.16 -0.14 0.15 -0.04 2.09 2.22 1ujyA16 GLU 26 HB3 0.28 0.10 0.06 -0.04 1.99 2.40 1ujyA16 GLU 26 HG2 0.67 0.09 -0.00 -0.04 2.34 3.05 1ujyA16 GLU 26 HG3 0.50 -0.18 0.21 -0.04 2.34 2.82 1ujyA16 LEU 27 H 0.43 0.86 0.26 -0.55 8.37 9.38 1ujyA16 LEU 27 HA 0.17 0.19 0.49 -0.75 4.35 4.44 1ujyA16 LEU 27 HB2 0.53 0.04 -0.51 -0.04 1.64 1.65 1ujyA16 LEU 27 HB3 0.19 -0.08 -0.24 -0.04 1.64 1.47 1ujyA16 LEU 27 HG 0.10 -0.07 -0.31 -0.04 1.64 1.31 1ujyA16 LEU 27 HD13 -0.11 0.00 -0.30 -0.04 0.93 0.48 1ujyA16 LEU 27 HD23 0.12 0.04 -0.65 -0.04 0.89 0.36 1ujyA16 SER 28 H 0.09 0.24 -0.02 -0.55 8.46 8.23 1ujyA16 SER 28 HA 0.17 0.15 0.89 -0.75 4.49 4.94 1ujyA16 SER 28 HB2 0.06 0.07 0.03 -0.04 3.95 4.07 1ujyA16 SER 28 HB3 0.04 0.02 0.03 -0.04 3.93 3.97 1ujyA16 VAL 29 H 0.32 0.21 -0.00 -0.55 8.24 8.22 1ujyA16 VAL 29 HA 0.00 0.17 0.86 -0.75 4.13 4.41 1ujyA16 VAL 29 HB -0.07 -0.06 -0.14 -0.04 2.12 1.81 1ujyA16 VAL 29 HG13 -0.19 0.03 -0.17 -0.04 0.97 0.61 1ujyA16 VAL 29 HG23 -0.08 0.01 -0.10 -0.04 0.95 0.74 1ujyA16 CYS 30 H 0.01 0.09 -0.02 -0.55 8.50 8.03 1ujyA16 CYS 30 HA 0.07 0.16 0.96 -0.75 4.58 5.02 1ujyA16 CYS 30 HB2 0.02 0.02 0.11 -0.04 2.97 3.08 1ujyA16 CYS 30 HB3 0.04 0.03 0.05 -0.04 2.97 3.05 1ujyA16 LYS 31 H 0.02 0.29 0.01 -0.55 8.42 8.19 1ujyA16 LYS 31 HA 0.02 0.10 0.39 -0.75 4.32 4.08 1ujyA16 LYS 31 HB2 0.06 -0.06 -0.34 -0.04 1.87 1.49 1ujyA16 LYS 31 HB3 0.03 0.04 -0.05 -0.04 1.79 1.77 1ujyA16 LYS 31 HG2 0.04 0.02 -0.03 -0.04 1.46 1.45 1ujyA16 LYS 31 HG3 0.07 0.11 -0.03 -0.04 1.46 1.57 1ujyA16 LYS 31 HD2 0.13 0.03 0.12 -0.04 1.69 1.93 1ujyA16 LYS 31 HD3 0.09 -0.09 -0.02 -0.04 1.68 1.63 1ujyA16 LYS 31 HE2 0.04 -0.00 -0.02 -0.04 2.99 2.97 1ujyA16 LYS 31 HE3 0.05 0.05 0.02 -0.04 2.99 3.07 1ujyA16 GLY 32 H -0.01 0.23 -0.03 -0.55 8.43 8.08 1ujyA16 GLY 32 HA2 -0.02 0.03 0.30 -0.51 4.01 3.82 1ujyA16 GLY 32 HA3 -0.01 0.13 0.44 -0.51 4.01 4.06 1ujyA16 ASP 33 H -0.06 -0.01 -0.10 -0.55 8.40 7.69 1ujyA16 ASP 33 HA -0.07 0.26 0.90 -0.75 4.63 4.97 1ujyA16 ASP 33 HB2 -0.08 -0.14 0.01 -0.04 2.71 2.46 1ujyA16 ASP 33 HB3 -0.09 0.08 0.01 -0.04 2.70 2.65 1ujyA16 ILE 34 H -0.10 0.16 -0.00 -0.55 8.25 7.75 1ujyA16 ILE 34 HA -0.14 0.17 0.38 -0.75 4.18 3.83 1ujyA16 ILE 34 HB -0.12 -0.01 0.09 -0.04 1.89 1.81 1ujyA16 ILE 34 HG12 -0.05 -0.02 -0.10 -0.04 1.49 1.27 1ujyA16 ILE 34 HG13 -0.03 0.01 -0.11 -0.04 1.21 1.04 1ujyA16 ILE 34 HG23 -0.33 -0.01 -0.22 -0.04 0.93 0.33 1ujyA16 ILE 34 HD13 -0.05 0.02 -0.55 -0.04 0.88 0.26 1ujyA16 ILE 35 H -0.18 0.86 0.47 -0.55 8.25 8.85 1ujyA16 ILE 35 HA -0.36 0.26 1.01 -0.75 4.18 4.33 1ujyA16 ILE 35 HB -0.30 -0.01 0.00 -0.04 1.89 1.54 1ujyA16 ILE 35 HG12 -0.38 -0.07 -0.21 -0.04 1.49 0.79 1ujyA16 ILE 35 HG13 -0.27 0.14 -0.56 -0.04 1.21 0.48 1ujyA16 ILE 35 HG23 -0.24 -0.04 -0.28 -0.04 0.93 0.33 1ujyA16 ILE 35 HD13 -0.44 -0.00 -0.10 -0.04 0.88 0.30 1ujyA16 TYR 36 H -0.13 0.84 0.34 -0.55 8.29 8.79 1ujyA16 TYR 36 HA 0.03 0.31 0.79 -0.75 4.56 4.94 1ujyA16 TYR 36 HB2 -0.00 -0.05 0.27 -0.04 3.06 3.24 1ujyA16 TYR 36 HB3 -0.00 0.03 -0.03 -0.04 2.98 2.93 1ujyA16 TYR 36 HD2 -0.00 -0.01 -0.11 -0.04 7.15 6.98 1ujyA16 TYR 36 HE2 -0.01 -0.07 -0.08 -0.04 6.85 6.66 1ujyA16 VAL 37 H 0.12 0.65 0.39 -0.55 8.24 8.86 1ujyA16 VAL 37 HA -0.06 0.05 0.67 -0.75 4.13 4.04 1ujyA16 VAL 37 HB -0.27 -0.04 0.11 -0.04 2.12 1.88 1ujyA16 VAL 37 HG13 -1.26 -0.00 -0.19 -0.04 0.97 -0.53 1ujyA16 VAL 37 HG23 0.36 0.00 -0.12 -0.04 0.95 1.16 1ujyA16 THR 38 H -0.23 0.38 0.47 -0.55 8.28 8.35 1ujyA16 THR 38 HA -0.09 0.29 0.78 -0.75 4.39 4.62 1ujyA16 THR 38 HB -0.06 -0.00 -0.05 -0.04 4.32 4.17 1ujyA16 THR 38 HG23 -0.17 -0.04 0.02 -0.04 1.22 0.99 1ujyA16 ARG 39 H -0.43 0.30 0.26 -0.55 8.46 8.03 1ujyA16 ARG 39 HA -0.30 0.16 0.49 -0.75 4.34 3.94 1ujyA16 ARG 39 HB2 -0.51 0.04 0.15 -0.04 1.90 1.54 1ujyA16 ARG 39 HB3 -0.72 -0.35 0.32 -0.04 1.80 1.01 1ujyA16 ARG 39 HG2 -0.18 -0.12 -0.13 -0.04 1.67 1.20 1ujyA16 ARG 39 HG3 -0.17 0.13 -0.20 -0.04 1.67 1.40 1ujyA16 ARG 39 HD2 -0.17 -0.03 0.00 -0.04 3.22 2.99 1ujyA16 ARG 39 HD3 0.34 -0.02 -0.04 -0.04 3.22 3.46 1ujyA16 VAL 40 H -0.82 -0.11 0.12 -0.55 8.24 6.87 1ujyA16 VAL 40 HA -2.17 -0.03 0.32 -0.75 4.13 1.50 1ujyA16 VAL 40 HB -0.54 0.31 0.35 -0.04 2.12 2.20 1ujyA16 VAL 40 HG13 -0.26 0.00 -0.11 -0.04 0.97 0.56 1ujyA16 VAL 40 HG23 -0.98 -0.07 -0.65 -0.04 0.95 -0.80 1ujyA16 GLU 41 H -0.02 0.04 0.24 -0.55 8.60 8.31 1ujyA16 GLU 41 HA 0.17 0.28 0.91 -0.75 4.29 4.89 1ujyA16 GLU 41 HB2 0.56 0.19 0.19 -0.04 2.09 2.99 1ujyA16 GLU 41 HB3 0.34 -0.20 0.12 -0.04 1.99 2.20 1ujyA16 GLU 41 HG2 0.12 0.08 -0.30 -0.04 2.34 2.20 1ujyA16 GLU 41 HG3 0.59 -0.04 -0.04 -0.04 2.34 2.81 1ujyA16 GLU 42 H 0.19 0.18 0.15 -0.55 8.60 8.58 1ujyA16 GLU 42 HA 0.17 0.24 0.75 -0.75 4.29 4.70 1ujyA16 GLU 42 HB2 0.08 0.05 0.09 -0.04 2.09 2.28 1ujyA16 GLU 42 HB3 0.14 0.04 -0.02 -0.04 1.99 2.11 1ujyA16 GLU 42 HG2 0.10 -0.02 0.04 -0.04 2.34 2.42 1ujyA16 GLU 42 HG3 0.09 0.01 -0.25 -0.04 2.34 2.16 1ujyA16 GLY 43 H 0.21 -0.02 -0.11 -0.55 8.43 7.96 1ujyA16 GLY 43 HA2 0.10 0.13 0.42 -0.51 4.01 4.15 1ujyA16 GLY 43 HA3 0.16 -0.02 0.30 -0.51 4.01 3.94 1ujyA16 GLY 44 H 0.23 0.09 -0.19 -0.55 8.43 8.01 1ujyA16 GLY 44 HA2 -0.02 0.09 0.24 -0.51 4.01 3.81 1ujyA16 GLY 44 HA3 0.05 0.13 0.47 -0.51 4.01 4.15 1ujyA16 TRP 45 H 0.52 0.04 0.08 -0.55 7.97 8.06 1ujyA16 TRP 45 HA 0.13 0.22 0.76 -0.75 4.62 4.98 1ujyA16 TRP 45 HB2 0.22 -0.01 0.02 -0.04 3.23 3.41 1ujyA16 TRP 45 HB3 0.45 -0.07 0.02 -0.04 3.23 3.59 1ujyA16 TRP 45 HD1 0.00 -0.04 -0.13 -0.04 7.22 7.01 1ujyA16 TRP 45 HE1 -0.01 0.06 -0.08 -0.04 10.20 10.13 1ujyA16 TRP 45 HE3 0.24 -0.11 -0.15 -0.04 7.59 7.53 1ujyA16 TRP 45 HZ2 0.01 0.04 -0.03 -0.04 7.44 7.43 1ujyA16 TRP 45 HZ3 0.19 0.01 -0.04 -0.04 7.13 7.24 1ujyA16 TRP 45 HH2 0.06 0.01 0.01 -0.04 7.19 7.23 1ujyA16 TRP 46 H 0.24 0.48 0.36 -0.55 7.97 8.50 1ujyA16 TRP 46 HA -0.16 -0.02 1.01 -0.75 4.62 4.69 1ujyA16 TRP 46 HB2 -0.46 0.07 0.06 -0.04 3.23 2.87 1ujyA16 TRP 46 HB3 -0.78 0.01 -0.08 -0.04 3.23 2.34 1ujyA16 TRP 46 HD1 0.00 0.25 0.24 -0.04 7.22 7.67 1ujyA16 TRP 46 HE1 -0.02 0.15 -0.28 -0.04 10.20 10.01 1ujyA16 TRP 46 HE3 -0.01 -0.01 -0.13 -0.04 7.59 7.40 1ujyA16 TRP 46 HZ2 0.00 0.10 -0.15 -0.04 7.44 7.35 1ujyA16 TRP 46 HZ3 0.06 -0.00 -0.13 -0.04 7.13 7.01 1ujyA16 TRP 46 HH2 0.04 0.06 -0.13 -0.04 7.19 7.12 1ujyA16 GLU 47 H -0.83 0.02 0.21 -0.55 8.60 7.46 1ujyA16 GLU 47 HA -0.68 0.32 1.03 -0.75 4.29 4.20 1ujyA16 GLU 47 HB2 -3.41 0.01 0.01 -0.04 2.09 -1.34 1ujyA16 GLU 47 HB3 -1.54 -0.11 0.22 -0.04 1.99 0.52 1ujyA16 GLU 47 HG2 -0.49 -0.14 -0.15 -0.04 2.34 1.52 1ujyA16 GLU 47 HG3 -0.52 0.20 -0.04 -0.04 2.34 1.94 1ujyA16 GLY 48 H 0.11 0.52 0.28 -0.55 8.43 8.80 1ujyA16 GLY 48 HA2 -0.03 -0.04 1.11 -0.51 4.01 4.54 1ujyA16 GLY 48 HA3 0.29 -0.05 0.08 -0.51 4.01 3.82 1ujyA16 THR 49 H 0.12 0.25 0.29 -0.55 8.28 8.40 1ujyA16 THR 49 HA 0.06 0.21 1.01 -0.75 4.39 4.92 1ujyA16 THR 49 HB 0.16 -0.02 0.07 -0.04 4.32 4.49 1ujyA16 THR 49 HG23 0.17 0.03 -0.08 -0.04 1.22 1.29 1ujyA16 LEU 50 H 0.02 1.32 0.45 -0.55 8.37 9.61 1ujyA16 LEU 50 HA -0.14 0.22 1.03 -0.75 4.35 4.71 1ujyA16 LEU 50 HB2 -0.13 -0.06 -0.10 -0.04 1.64 1.30 1ujyA16 LEU 50 HB3 -0.04 0.10 0.00 -0.04 1.64 1.66 1ujyA16 LEU 50 HG -0.05 0.06 -0.03 -0.04 1.64 1.58 1ujyA16 LEU 50 HD13 -0.14 0.06 -0.05 -0.04 0.93 0.76 1ujyA16 LEU 50 HD23 -0.06 -0.02 -0.10 -0.04 0.89 0.67 1ujyA16 ASN 51 H -0.06 0.19 0.12 -0.55 8.53 8.24 1ujyA16 ASN 51 HA 0.04 -0.03 0.37 -0.75 4.76 4.37 1ujyA16 ASN 51 HB2 0.01 0.06 0.08 -0.04 2.88 2.98 1ujyA16 ASN 51 HB3 -0.01 0.00 0.15 -0.04 2.79 2.90 1ujyA16 ASN 51 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 1ujyA16 ASN 51 HD22 -0.00 0.08 0.13 -0.04 7.74 7.91 1ujyA16 GLY 52 H 0.04 0.06 0.37 -0.55 8.43 8.36 1ujyA16 GLY 52 HA2 0.03 -0.01 0.39 -0.51 4.01 3.91 1ujyA16 GLY 52 HA3 0.02 0.03 0.46 -0.51 4.01 4.01 1ujyA16 ARG 53 H 0.03 0.71 -0.09 -0.55 8.46 8.55 1ujyA16 ARG 53 HA 0.03 0.15 0.71 -0.75 4.34 4.49 1ujyA16 ARG 53 HB2 0.02 0.16 -0.16 -0.04 1.90 1.89 1ujyA16 ARG 53 HB3 0.01 -0.16 -0.24 -0.04 1.80 1.36 1ujyA16 ARG 53 HG2 0.03 -0.17 -0.19 -0.04 1.67 1.30 1ujyA16 ARG 53 HG3 0.05 0.19 -0.27 -0.04 1.67 1.61 1ujyA16 ARG 53 HD2 0.03 0.05 0.02 -0.04 3.22 3.28 1ujyA16 ARG 53 HD3 0.04 -0.11 0.06 -0.04 3.22 3.18 1ujyA16 THR 54 H 0.05 0.26 0.18 -0.55 8.28 8.23 1ujyA16 THR 54 HA 0.06 0.15 1.09 -0.75 4.39 4.93 1ujyA16 THR 54 HB 0.05 0.03 0.09 -0.04 4.32 4.45 1ujyA16 THR 54 HG23 0.02 0.06 0.14 -0.04 1.22 1.40 1ujyA16 GLY 55 H 0.08 0.35 0.29 -0.55 8.43 8.60 1ujyA16 GLY 55 HA2 0.23 0.05 0.36 -0.51 4.01 4.14 1ujyA16 GLY 55 HA3 0.23 0.24 0.40 -0.51 4.01 4.37 1ujyA16 TRP 56 H 0.56 0.09 0.22 -0.55 7.97 8.29 1ujyA16 TRP 56 HA 0.16 0.25 0.86 -0.75 4.62 5.14 1ujyA16 TRP 56 HB2 0.13 -0.00 0.06 -0.04 3.23 3.38 1ujyA16 TRP 56 HB3 0.34 -0.09 0.03 -0.04 3.23 3.46 1ujyA16 TRP 56 HD1 0.02 0.01 -0.06 -0.04 7.22 7.15 1ujyA16 TRP 56 HE1 -0.02 0.07 -0.06 -0.04 10.20 10.15 1ujyA16 TRP 56 HE3 0.23 -0.12 -0.39 -0.04 7.59 7.27 1ujyA16 TRP 56 HZ2 -0.03 0.07 -0.03 -0.04 7.44 7.41 1ujyA16 TRP 56 HZ3 0.11 0.05 -0.10 -0.04 7.13 7.14 1ujyA16 TRP 56 HH2 -0.01 0.05 -0.04 -0.04 7.19 7.15 1ujyA16 PHE 57 H 0.28 0.16 0.36 -0.55 8.34 8.59 1ujyA16 PHE 57 HA 0.34 0.08 0.47 -0.75 4.62 4.75 1ujyA16 PHE 57 HB2 -0.12 0.07 0.06 -0.04 3.15 3.12 1ujyA16 PHE 57 HB3 0.20 0.19 -0.10 -0.04 3.06 3.30 1ujyA16 PHE 57 HD2 0.01 0.13 -0.51 -0.04 7.28 6.87 1ujyA16 PHE 57 HE2 0.08 -0.06 -0.22 -0.04 7.38 7.13 1ujyA16 PHE 57 HZ 0.14 -0.02 -0.30 -0.04 7.32 7.10 1ujyA16 PRO 58 HA -0.30 0.16 0.72 -0.51 4.44 4.52 1ujyA16 PRO 58 HB2 -0.43 -0.08 0.05 -0.04 2.28 1.78 1ujyA16 PRO 58 HB3 -0.61 0.10 0.14 -0.04 2.02 1.61 1ujyA16 PRO 58 HG2 -1.14 0.04 0.14 -0.04 2.03 1.03 1ujyA16 PRO 58 HG3 -0.67 0.09 0.12 -0.04 2.03 1.52 1ujyA16 PRO 58 HD2 -0.67 0.15 0.22 -0.04 3.68 3.34 1ujyA16 PRO 58 HD3 -0.09 0.12 0.24 -0.04 3.65 3.88 1ujyA16 SER 59 H -0.29 0.21 0.23 -0.55 8.46 8.07 1ujyA16 SER 59 HA 0.05 0.15 0.61 -0.75 4.49 4.55 1ujyA16 SER 59 HB2 -0.95 0.10 -0.09 -0.04 3.95 2.96 1ujyA16 SER 59 HB3 -0.44 -0.05 -0.03 -0.04 3.93 3.37 1ujyA16 ASN 60 H -0.23 0.03 0.06 -0.55 8.53 7.85 1ujyA16 ASN 60 HA -0.20 0.12 0.28 -0.75 4.76 4.20 1ujyA16 ASN 60 HB2 -0.04 -0.10 0.08 -0.04 2.88 2.78 1ujyA16 ASN 60 HB3 -0.17 0.05 -0.07 -0.04 2.79 2.56 1ujyA16 ASN 60 HD21 -0.09 -0.02 0.02 -0.04 7.03 6.90 1ujyA16 ASN 60 HD22 -0.11 0.03 0.01 -0.04 7.74 7.63 1ujyA16 TYR 61 H 0.20 -0.13 -0.71 -0.55 8.29 7.10 1ujyA16 TYR 61 HA -0.12 0.09 0.48 -0.75 4.56 4.26 1ujyA16 TYR 61 HB2 -0.30 0.06 0.01 -0.04 3.06 2.79 1ujyA16 TYR 61 HB3 -0.30 -0.05 -0.04 -0.04 2.98 2.56 1ujyA16 TYR 61 HD2 -0.17 -0.08 -0.04 -0.04 7.15 6.82 1ujyA16 TYR 61 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.78 1ujyA16 VAL 62 H -0.02 0.10 -0.09 -0.55 8.24 7.68 1ujyA16 VAL 62 HA -0.07 -0.14 0.47 -0.75 4.13 3.63 1ujyA16 VAL 62 HB -0.07 0.08 -0.28 -0.04 2.12 1.80 1ujyA16 VAL 62 HG13 -0.15 -0.02 0.02 -0.04 0.97 0.78 1ujyA16 VAL 62 HG23 0.15 0.05 -0.12 -0.04 0.95 0.99 1ujyA16 ARG 63 H -0.03 0.43 0.21 -0.55 8.46 8.52 1ujyA16 ARG 63 HA -0.03 0.20 0.61 -0.75 4.34 4.37 1ujyA16 ARG 63 HB2 -0.01 -0.03 0.06 -0.04 1.90 1.88 1ujyA16 ARG 63 HB3 -0.00 0.01 0.02 -0.04 1.80 1.79 1ujyA16 ARG 63 HG2 -0.02 0.12 -0.05 -0.04 1.67 1.68 1ujyA16 ARG 63 HG3 -0.01 -0.01 0.01 -0.04 1.67 1.62 1ujyA16 ARG 63 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.17 1ujyA16 ARG 63 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.16 1ujyA16 GLU 64 H 0.00 0.22 0.18 -0.55 8.60 8.45 1ujyA16 GLU 64 HA 0.08 0.10 1.04 -0.75 4.29 4.75 1ujyA16 GLU 64 HB2 0.09 0.03 -0.06 -0.04 2.09 2.11 1ujyA16 GLU 64 HB3 0.03 0.04 0.08 -0.04 1.99 2.10 1ujyA16 GLU 64 HG2 0.06 0.06 -0.25 -0.04 2.34 2.18 1ujyA16 GLU 64 HG3 0.08 -0.14 -0.22 -0.04 2.34 2.03 1ujyA16 ILE 65 H 0.06 0.45 0.36 -0.55 8.25 8.57 1ujyA16 ILE 65 HA 0.03 0.20 0.87 -0.75 4.18 4.52 1ujyA16 ILE 65 HB 0.04 0.06 0.22 -0.04 1.89 2.17 1ujyA16 ILE 65 HG12 0.02 -0.05 -0.12 -0.04 1.49 1.30 1ujyA16 ILE 65 HG13 0.01 -0.05 -0.13 -0.04 1.21 1.00 1ujyA16 ILE 65 HG23 0.02 -0.02 -0.07 -0.04 0.93 0.83 1ujyA16 ILE 65 HD13 0.01 0.04 -0.17 -0.04 0.88 0.72 1ujyA16 LYS 66 H 0.06 0.19 0.26 -0.55 8.42 8.37 1ujyA16 LYS 66 HA 0.03 0.03 0.48 -0.75 4.32 4.10 1ujyA16 LYS 66 HB2 0.07 0.02 0.25 -0.04 1.87 2.16 1ujyA16 LYS 66 HB3 0.03 -0.13 0.11 -0.04 1.79 1.77 1ujyA16 LYS 66 HG2 0.03 0.05 0.16 -0.04 1.46 1.67 1ujyA16 LYS 66 HG3 0.05 -0.20 0.22 -0.04 1.46 1.49 1ujyA16 LYS 66 HD2 -0.02 0.14 0.10 -0.04 1.69 1.88 1ujyA16 LYS 66 HD3 -0.02 -0.03 0.07 -0.04 1.68 1.67 1ujyA16 LYS 66 HE2 -0.00 -0.13 0.09 -0.04 2.99 2.91 1ujyA16 LYS 66 HE3 0.01 0.01 0.08 -0.04 2.99 3.06 1ujyA16 SER 67 H 0.02 0.15 0.30 -0.55 8.46 8.38 1ujyA16 SER 67 HA 0.03 0.23 0.76 -0.75 4.49 4.76 1ujyA16 SER 67 HB2 0.02 0.11 0.15 -0.04 3.95 4.19 1ujyA16 SER 67 HB3 0.01 -0.01 0.07 -0.04 3.93 3.96 1ujyA16 SER 68 H 0.01 0.01 0.00 -0.55 8.46 7.94 1ujyA16 SER 68 HA 0.01 0.27 0.70 -0.75 4.49 4.72 1ujyA16 SER 68 HB2 -0.00 -0.04 0.08 -0.04 3.95 3.94 1ujyA16 SER 68 HB3 -0.01 0.02 -0.02 -0.04 3.93 3.88 1ujyA16 GLU 69 H 0.03 -0.03 -0.40 -0.55 8.60 7.66 1ujyA16 GLU 69 HA 0.04 0.24 0.79 -0.75 4.29 4.60 1ujyA16 GLU 69 HB2 0.08 -0.02 0.05 -0.04 2.09 2.15 1ujyA16 GLU 69 HB3 0.12 0.08 -0.03 -0.04 1.99 2.13 1ujyA16 GLU 69 HG2 -0.04 -0.10 -0.13 -0.04 2.34 2.04 1ujyA16 GLU 69 HG3 -0.02 -0.02 0.09 -0.04 2.34 2.35 1ujyA16 ARG 70 H 0.06 0.11 -0.17 -0.55 8.46 7.91 1ujyA16 ARG 70 HA 0.10 0.12 0.36 -0.75 4.34 4.17 1ujyA16 ARG 70 HB2 0.05 0.09 0.13 -0.04 1.90 2.13 1ujyA16 ARG 70 HB3 0.03 0.04 -0.05 -0.04 1.80 1.78 1ujyA16 ARG 70 HG2 0.03 0.05 0.02 -0.04 1.67 1.73 1ujyA16 ARG 70 HG3 0.06 -0.05 -0.00 -0.04 1.67 1.63 1ujyA16 ARG 70 HD2 0.01 -0.00 -0.00 -0.04 3.22 3.18 1ujyA16 ARG 70 HD3 0.02 0.04 -0.03 -0.04 3.22 3.21 1ujyA16 SER 71 H 0.04 0.12 -0.33 -0.55 8.46 7.74 1ujyA16 SER 71 HA 0.03 0.17 0.62 -0.75 4.49 4.56 1ujyA16 SER 71 HB2 0.02 0.04 0.07 -0.04 3.95 4.04 1ujyA16 SER 71 HB3 0.02 -0.00 0.05 -0.04 3.93 3.96 1ujyA16 GLY 72 H 0.06 0.09 -1.22 -0.55 8.43 6.81 1ujyA16 GLY 72 HA2 0.03 0.03 0.53 -0.51 4.01 4.09 1ujyA16 GLY 72 HA3 0.04 0.06 0.36 -0.51 4.01 3.97 1ujyA16 PRO 73 HA 0.06 0.03 0.49 -0.51 4.44 4.50 1ujyA16 PRO 73 HB2 0.08 0.02 -0.02 -0.04 2.28 2.33 1ujyA16 PRO 73 HB3 0.07 -0.02 0.09 -0.04 2.02 2.11 1ujyA16 PRO 73 HG2 0.18 0.03 0.05 -0.04 2.03 2.25 1ujyA16 PRO 73 HG3 0.13 -0.01 0.08 -0.04 2.03 2.18 1ujyA16 PRO 73 HD2 0.10 0.25 0.27 -0.04 3.68 4.25 1ujyA16 PRO 73 HD3 0.06 0.07 0.22 -0.04 3.65 3.95 1ujyA16 SER 74 H 0.06 0.02 0.07 -0.55 8.46 8.07 1ujyA16 SER 74 HA 0.06 -0.08 0.37 -0.75 4.49 4.09 1ujyA16 SER 74 HB2 0.13 -0.05 -0.27 -0.04 3.95 3.72 1ujyA16 SER 74 HB3 0.15 0.16 0.05 -0.04 3.93 4.25 1ujyA16 SER 75 H 0.04 0.06 0.05 -0.55 8.46 8.06 1ujyA16 SER 75 HA 0.03 0.23 0.54 -0.75 4.49 4.54 1ujyA16 SER 75 HB2 0.03 -0.07 0.14 -0.04 3.95 4.01 1ujyA16 SER 75 HB3 0.02 -0.00 0.08 -0.04 3.93 3.98 1ujyA16 GLY 76 H 0.03 0.39 0.09 -0.55 8.43 8.40 1ujyA16 GLY 76 HA2 -0.00 0.01 0.13 -0.51 4.01 3.64 1ujyA16 GLY 76 HA3 -0.00 0.18 0.62 -0.51 4.01 4.29