============================================================================= 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 6.326 -5.641 -2.298 -99.200 -91.000 PHE 17 1.000 -9.741 12.100 4.785 -99.200 -91.000 PHE 19 1.000 -8.517 8.441 -1.762 -99.200 -91.000 TYR 36 0.840 -3.507 -6.888 2.944 -99.200 -91.000 TRP 45 1.040 -1.513 9.815 -7.418 -99.200 -91.000 TRP6 45 1.020 -3.837 9.795 -7.083 -99.200 -91.000 TRP 46 1.040 3.102 4.182 -1.763 -99.200 -91.000 TRP6 46 1.020 3.386 3.289 0.390 -99.200 -91.000 TRP 56 1.040 -2.215 2.957 -8.958 -99.200 -91.000 TRP6 56 1.020 0.084 3.435 -8.942 -99.200 -91.000 PHE 57 1.000 -3.279 2.971 -1.028 -99.200 -91.000 TYR 61 0.840 -4.176 12.810 1.387 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ujyA12 GLY 1 HA2 -0.00 -0.07 0.16 -0.51 4.01 3.59 1ujyA12 GLY 1 HA3 -0.00 -0.04 0.20 -0.51 4.01 3.65 1ujyA12 SER 2 H -0.00 0.21 0.06 -0.55 8.46 8.18 1ujyA12 SER 2 HA -0.00 0.08 0.63 -0.75 4.49 4.44 1ujyA12 SER 2 HB2 -0.00 0.11 -0.04 -0.04 3.95 3.98 1ujyA12 SER 2 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.82 1ujyA12 SER 3 H -0.00 0.24 0.15 -0.55 8.46 8.30 1ujyA12 SER 3 HA -0.01 0.23 0.98 -0.75 4.49 4.95 1ujyA12 SER 3 HB2 -0.01 -0.01 0.03 -0.04 3.95 3.92 1ujyA12 SER 3 HB3 -0.01 -0.01 -0.01 -0.04 3.93 3.86 1ujyA12 GLY 4 H -0.01 0.28 0.00 -0.55 8.43 8.16 1ujyA12 GLY 4 HA2 -0.01 0.04 0.62 -0.51 4.01 4.16 1ujyA12 GLY 4 HA3 -0.01 0.04 0.35 -0.51 4.01 3.88 1ujyA12 SER 5 H -0.01 0.07 0.04 -0.55 8.46 8.01 1ujyA12 SER 5 HA -0.01 -0.00 0.41 -0.75 4.49 4.14 1ujyA12 SER 5 HB2 -0.01 0.08 -0.39 -0.04 3.95 3.59 1ujyA12 SER 5 HB3 -0.01 0.04 0.03 -0.04 3.93 3.96 1ujyA12 SER 6 H -0.01 0.29 0.23 -0.55 8.46 8.42 1ujyA12 SER 6 HA -0.01 0.12 0.40 -0.75 4.49 4.25 1ujyA12 SER 6 HB2 -0.01 0.07 -0.45 -0.04 3.95 3.53 1ujyA12 SER 6 HB3 -0.02 -0.03 -0.12 -0.04 3.93 3.72 1ujyA12 GLY 7 H -0.02 0.15 0.10 -0.55 8.43 8.12 1ujyA12 GLY 7 HA2 -0.03 -0.00 0.36 -0.51 4.01 3.83 1ujyA12 GLY 7 HA3 -0.02 0.19 0.79 -0.51 4.01 4.47 1ujyA12 SER 8 H -0.04 0.24 0.17 -0.55 8.46 8.28 1ujyA12 SER 8 HA 0.01 0.17 0.96 -0.75 4.49 4.88 1ujyA12 SER 8 HB2 -0.05 -0.10 -0.06 -0.04 3.95 3.70 1ujyA12 SER 8 HB3 -0.11 0.10 0.02 -0.04 3.93 3.91 1ujyA12 HIS 9 H 0.16 0.10 0.14 -0.55 8.41 8.27 1ujyA12 HIS 9 HA -0.05 0.05 0.40 -0.75 4.63 4.28 1ujyA12 HIS 9 HB2 -0.05 -0.02 0.12 -0.04 3.26 3.28 1ujyA12 HIS 9 HB3 -0.05 -0.01 0.14 -0.04 3.20 3.24 1ujyA12 HIS 9 HD2 -0.11 -0.08 -0.14 -0.04 6.97 6.59 1ujyA12 HIS 9 HE1 -0.11 0.07 0.12 -0.04 7.75 7.78 1ujyA12 GLN 10 H 0.01 0.18 0.17 -0.55 8.47 8.28 1ujyA12 GLN 10 HA -0.30 0.27 0.45 -0.75 4.36 4.04 1ujyA12 GLN 10 HB2 -0.20 0.21 -0.40 -0.04 2.15 1.72 1ujyA12 GLN 10 HB3 -0.10 -0.09 -0.10 -0.04 2.02 1.70 1ujyA12 GLN 10 HG2 -0.11 -0.08 -0.11 -0.04 2.40 2.06 1ujyA12 GLN 10 HG3 -0.09 -0.04 -0.06 -0.04 2.39 2.16 1ujyA12 GLN 10 HE21 -0.99 -0.05 -0.06 -0.04 6.97 5.82 1ujyA12 GLN 10 HE22 -0.37 -0.00 -0.04 -0.04 7.69 7.23 1ujyA12 LEU 11 H -0.05 0.33 0.24 -0.55 8.37 8.35 1ujyA12 LEU 11 HA 0.06 0.15 1.05 -0.75 4.35 4.87 1ujyA12 LEU 11 HB2 -0.09 0.11 0.04 -0.04 1.64 1.66 1ujyA12 LEU 11 HB3 0.03 -0.08 0.07 -0.04 1.64 1.62 1ujyA12 LEU 11 HG 0.09 0.04 0.01 -0.04 1.64 1.73 1ujyA12 LEU 11 HD13 0.20 0.02 -0.10 -0.04 0.93 1.00 1ujyA12 LEU 11 HD23 0.18 -0.03 -0.01 -0.04 0.89 0.99 1ujyA12 ILE 12 H 0.10 0.14 0.19 -0.55 8.25 8.13 1ujyA12 ILE 12 HA 0.07 0.39 0.93 -0.75 4.18 4.81 1ujyA12 ILE 12 HB 0.08 -0.07 0.19 -0.04 1.89 2.05 1ujyA12 ILE 12 HG12 0.28 0.03 -0.06 -0.04 1.49 1.69 1ujyA12 ILE 12 HG13 0.38 0.04 -0.21 -0.04 1.21 1.38 1ujyA12 ILE 12 HG23 0.02 -0.01 -0.12 -0.04 0.93 0.78 1ujyA12 ILE 12 HD13 0.09 0.01 -0.05 -0.04 0.88 0.89 1ujyA12 VAL 13 H -0.02 0.66 0.41 -0.55 8.24 8.74 1ujyA12 VAL 13 HA 0.03 0.05 1.07 -0.75 4.13 4.54 1ujyA12 VAL 13 HB 0.09 0.27 -0.13 -0.04 2.12 2.31 1ujyA12 VAL 13 HG13 0.25 -0.00 -0.30 -0.04 0.97 0.87 1ujyA12 VAL 13 HG23 0.15 -0.04 -0.09 -0.04 0.95 0.93 1ujyA12 LYS 14 H -0.02 0.47 0.20 -0.55 8.42 8.52 1ujyA12 LYS 14 HA -0.10 0.06 0.67 -0.75 4.32 4.20 1ujyA12 LYS 14 HB2 -0.04 -0.03 -0.03 -0.04 1.87 1.74 1ujyA12 LYS 14 HB3 -0.03 0.08 0.01 -0.04 1.79 1.81 1ujyA12 LYS 14 HG2 -0.03 0.08 -0.03 -0.04 1.46 1.45 1ujyA12 LYS 14 HG3 -0.05 -0.04 -0.00 -0.04 1.46 1.32 1ujyA12 LYS 14 HD2 -0.06 -0.15 -0.25 -0.04 1.69 1.20 1ujyA12 LYS 14 HD3 -0.08 -0.01 -0.19 -0.04 1.68 1.36 1ujyA12 LYS 14 HE2 -0.03 0.02 -0.07 -0.04 2.99 2.87 1ujyA12 LYS 14 HE3 -0.02 0.07 -0.05 -0.04 2.99 2.95 1ujyA12 ALA 15 H -0.12 0.07 0.01 -0.55 8.40 7.82 1ujyA12 ALA 15 HA -0.17 0.05 0.40 -0.75 4.34 3.86 1ujyA12 ALA 15 HB3 -0.15 0.01 -0.12 -0.04 1.41 1.12 1ujyA12 ARG 16 H -0.12 0.08 0.04 -0.55 8.46 7.92 1ujyA12 ARG 16 HA 0.04 0.12 0.44 -0.75 4.34 4.18 1ujyA12 ARG 16 HB2 0.04 0.23 -0.30 -0.04 1.90 1.83 1ujyA12 ARG 16 HB3 0.05 -0.15 0.02 -0.04 1.80 1.67 1ujyA12 ARG 16 HG2 0.36 -0.06 -0.20 -0.04 1.67 1.73 1ujyA12 ARG 16 HG3 0.10 -0.00 -0.01 -0.04 1.67 1.72 1ujyA12 ARG 16 HD2 0.07 0.36 0.07 -0.04 3.22 3.68 1ujyA12 ARG 16 HD3 0.35 -0.11 -0.03 -0.04 3.22 3.39 1ujyA12 PHE 17 H -0.29 0.13 -0.00 -0.55 8.34 7.62 1ujyA12 PHE 17 HA 0.03 0.15 0.66 -0.75 4.62 4.71 1ujyA12 PHE 17 HB2 0.04 -0.09 0.15 -0.04 3.15 3.21 1ujyA12 PHE 17 HB3 0.03 0.05 -0.21 -0.04 3.06 2.89 1ujyA12 PHE 17 HD2 0.06 -0.01 -0.10 -0.04 7.28 7.19 1ujyA12 PHE 17 HE2 0.11 0.01 -0.00 -0.04 7.38 7.46 1ujyA12 PHE 17 HZ 0.24 -0.03 -0.02 -0.04 7.32 7.47 1ujyA12 ASN 18 H 0.37 0.02 0.14 -0.55 8.53 8.52 1ujyA12 ASN 18 HA 0.09 0.07 0.57 -0.75 4.76 4.72 1ujyA12 ASN 18 HB2 0.26 -0.03 0.18 -0.04 2.88 3.25 1ujyA12 ASN 18 HB3 0.11 -0.02 0.06 -0.04 2.79 2.91 1ujyA12 ASN 18 HD21 0.07 -0.00 0.01 -0.04 7.03 7.06 1ujyA12 ASN 18 HD22 0.06 -0.00 -0.02 -0.04 7.74 7.75 1ujyA12 PHE 19 H 0.08 0.63 0.36 -0.55 8.34 8.86 1ujyA12 PHE 19 HA -0.10 0.12 0.98 -0.75 4.62 4.86 1ujyA12 PHE 19 HB2 -0.45 -0.02 -0.03 -0.04 3.15 2.61 1ujyA12 PHE 19 HB3 -0.20 0.01 0.21 -0.04 3.06 3.04 1ujyA12 PHE 19 HD2 -0.13 -0.10 0.10 -0.04 7.28 7.10 1ujyA12 PHE 19 HE2 -0.05 0.14 0.10 -0.04 7.38 7.53 1ujyA12 PHE 19 HZ 0.16 -0.12 0.06 -0.04 7.32 7.38 1ujyA12 LYS 20 H -0.16 0.14 0.04 -0.55 8.42 7.88 1ujyA12 LYS 20 HA -0.13 0.02 0.46 -0.75 4.32 3.91 1ujyA12 LYS 20 HB2 -0.06 -0.01 0.07 -0.04 1.87 1.82 1ujyA12 LYS 20 HB3 -0.13 -0.01 0.05 -0.04 1.79 1.67 1ujyA12 LYS 20 HG2 -0.09 0.15 -0.05 -0.04 1.46 1.43 1ujyA12 LYS 20 HG3 -0.04 -0.03 0.01 -0.04 1.46 1.35 1ujyA12 LYS 20 HD2 -0.05 -0.02 -0.09 -0.04 1.69 1.49 1ujyA12 LYS 20 HD3 -0.03 0.02 -0.05 -0.04 1.68 1.57 1ujyA12 LYS 20 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 1ujyA12 LYS 20 HE3 -0.02 -0.02 -0.01 -0.04 2.99 2.90 1ujyA12 GLN 21 H -0.11 0.08 0.18 -0.55 8.47 8.07 1ujyA12 GLN 21 HA -0.24 0.13 0.57 -0.75 4.36 4.06 1ujyA12 GLN 21 HB2 0.12 -0.07 -0.11 -0.04 2.15 2.05 1ujyA12 GLN 21 HB3 0.08 0.06 -0.16 -0.04 2.02 1.96 1ujyA12 GLN 21 HG2 -0.01 -0.08 -0.01 -0.04 2.40 2.26 1ujyA12 GLN 21 HG3 0.02 -0.17 -0.48 -0.04 2.39 1.72 1ujyA12 GLN 21 HE21 0.04 0.07 0.02 -0.04 6.97 7.06 1ujyA12 GLN 21 HE22 0.02 -0.07 -0.05 -0.04 7.69 7.55 1ujyA12 THR 22 H 0.06 0.13 0.18 -0.55 8.28 8.10 1ujyA12 THR 22 HA -0.01 0.16 0.49 -0.75 4.39 4.27 1ujyA12 THR 22 HB 0.03 0.02 0.12 -0.04 4.32 4.44 1ujyA12 THR 22 HG23 0.16 0.02 0.05 -0.04 1.22 1.41 1ujyA12 ASN 23 H 0.04 0.16 -0.26 -0.55 8.53 7.92 1ujyA12 ASN 23 HA 0.00 0.23 0.59 -0.75 4.76 4.83 1ujyA12 ASN 23 HB2 0.01 -0.16 0.01 -0.04 2.88 2.70 1ujyA12 ASN 23 HB3 -0.01 0.00 0.11 -0.04 2.79 2.86 1ujyA12 ASN 23 HD21 -0.02 -0.05 0.17 -0.04 7.03 7.08 1ujyA12 ASN 23 HD22 -0.04 -0.00 0.03 -0.04 7.74 7.68 1ujyA12 GLU 24 H 0.01 0.21 0.13 -0.55 8.60 8.40 1ujyA12 GLU 24 HA 0.04 0.14 0.41 -0.75 4.29 4.12 1ujyA12 GLU 24 HB2 0.02 0.07 0.13 -0.04 2.09 2.27 1ujyA12 GLU 24 HB3 0.02 0.02 0.11 -0.04 1.99 2.10 1ujyA12 GLU 24 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 1ujyA12 GLU 24 HG3 0.02 -0.13 0.06 -0.04 2.34 2.24 1ujyA12 ASP 25 H 0.04 -0.16 -0.55 -0.55 8.40 7.18 1ujyA12 ASP 25 HA 0.06 0.20 0.66 -0.75 4.63 4.80 1ujyA12 ASP 25 HB2 0.03 0.00 0.02 -0.04 2.71 2.72 1ujyA12 ASP 25 HB3 0.03 -0.09 0.01 -0.04 2.70 2.61 1ujyA12 GLU 26 H 0.09 -0.01 -0.15 -0.55 8.60 7.99 1ujyA12 GLU 26 HA 0.27 -0.21 0.65 -0.75 4.29 4.25 1ujyA12 GLU 26 HB2 0.12 -0.10 0.17 -0.04 2.09 2.23 1ujyA12 GLU 26 HB3 0.26 0.13 0.07 -0.04 1.99 2.41 1ujyA12 GLU 26 HG2 0.49 0.14 0.20 -0.04 2.34 3.13 1ujyA12 GLU 26 HG3 0.21 -0.04 0.10 -0.04 2.34 2.58 1ujyA12 LEU 27 H 0.41 0.49 0.32 -0.55 8.37 9.05 1ujyA12 LEU 27 HA 0.19 0.20 0.50 -0.75 4.35 4.49 1ujyA12 LEU 27 HB2 0.49 -0.07 -0.43 -0.04 1.64 1.59 1ujyA12 LEU 27 HB3 0.39 -0.03 -0.17 -0.04 1.64 1.78 1ujyA12 LEU 27 HG 0.19 -0.07 -0.39 -0.04 1.64 1.33 1ujyA12 LEU 27 HD13 0.03 0.01 -0.29 -0.04 0.93 0.63 1ujyA12 LEU 27 HD23 0.15 0.01 -0.52 -0.04 0.89 0.50 1ujyA12 SER 28 H 0.12 0.21 0.10 -0.55 8.46 8.35 1ujyA12 SER 28 HA 0.19 0.24 1.02 -0.75 4.49 5.19 1ujyA12 SER 28 HB2 0.05 -0.01 -0.00 -0.04 3.95 3.95 1ujyA12 SER 28 HB3 0.06 -0.06 0.04 -0.04 3.93 3.92 1ujyA12 VAL 29 H 0.28 0.42 0.17 -0.55 8.24 8.55 1ujyA12 VAL 29 HA 0.01 0.17 0.89 -0.75 4.13 4.45 1ujyA12 VAL 29 HB -0.08 -0.04 -0.16 -0.04 2.12 1.80 1ujyA12 VAL 29 HG13 -0.15 -0.00 -0.21 -0.04 0.97 0.58 1ujyA12 VAL 29 HG23 -0.06 0.02 -0.07 -0.04 0.95 0.80 1ujyA12 CYS 30 H 0.00 0.10 0.01 -0.55 8.50 8.06 1ujyA12 CYS 30 HA 0.04 0.09 0.92 -0.75 4.58 4.88 1ujyA12 CYS 30 HB2 0.02 0.03 -0.05 -0.04 2.97 2.93 1ujyA12 CYS 30 HB3 0.02 0.02 0.09 -0.04 2.97 3.06 1ujyA12 LYS 31 H 0.00 0.26 0.04 -0.55 8.42 8.17 1ujyA12 LYS 31 HA 0.01 0.11 0.19 -0.75 4.32 3.87 1ujyA12 LYS 31 HB2 0.04 -0.07 -0.43 -0.04 1.87 1.37 1ujyA12 LYS 31 HB3 0.03 0.04 -0.12 -0.04 1.79 1.69 1ujyA12 LYS 31 HG2 0.06 0.14 0.04 -0.04 1.46 1.66 1ujyA12 LYS 31 HG3 0.11 -0.07 0.07 -0.04 1.46 1.53 1ujyA12 LYS 31 HD2 0.08 0.01 0.07 -0.04 1.69 1.81 1ujyA12 LYS 31 HD3 0.05 -0.05 -0.02 -0.04 1.68 1.63 1ujyA12 LYS 31 HE2 0.03 -0.06 -0.02 -0.04 2.99 2.89 1ujyA12 LYS 31 HE3 0.04 0.14 0.07 -0.04 2.99 3.20 1ujyA12 GLY 32 H -0.01 0.31 0.02 -0.55 8.43 8.20 1ujyA12 GLY 32 HA2 -0.02 0.03 0.32 -0.51 4.01 3.83 1ujyA12 GLY 32 HA3 -0.01 0.09 0.38 -0.51 4.01 3.96 1ujyA12 ASP 33 H -0.07 0.02 -0.13 -0.55 8.40 7.68 1ujyA12 ASP 33 HA -0.07 0.22 0.85 -0.75 4.63 4.88 1ujyA12 ASP 33 HB2 -0.08 -0.15 -0.00 -0.04 2.71 2.43 1ujyA12 ASP 33 HB3 -0.09 0.06 0.02 -0.04 2.70 2.65 1ujyA12 ILE 34 H -0.11 0.16 0.04 -0.55 8.25 7.79 1ujyA12 ILE 34 HA -0.15 0.10 0.39 -0.75 4.18 3.77 1ujyA12 ILE 34 HB -0.13 -0.01 0.10 -0.04 1.89 1.81 1ujyA12 ILE 34 HG12 -0.06 -0.02 -0.07 -0.04 1.49 1.29 1ujyA12 ILE 34 HG13 -0.05 0.03 -0.08 -0.04 1.21 1.06 1ujyA12 ILE 34 HG23 -0.37 0.00 -0.21 -0.04 0.93 0.32 1ujyA12 ILE 34 HD13 -0.07 0.02 -0.41 -0.04 0.88 0.38 1ujyA12 ILE 35 H -0.22 0.66 0.45 -0.55 8.25 8.59 1ujyA12 ILE 35 HA -0.35 0.27 1.01 -0.75 4.18 4.36 1ujyA12 ILE 35 HB -0.34 -0.02 -0.03 -0.04 1.89 1.47 1ujyA12 ILE 35 HG12 -0.30 -0.08 -0.24 -0.04 1.49 0.84 1ujyA12 ILE 35 HG13 -0.26 0.15 -0.68 -0.04 1.21 0.38 1ujyA12 ILE 35 HG23 -0.14 -0.06 -0.34 -0.04 0.93 0.34 1ujyA12 ILE 35 HD13 -0.51 -0.02 -0.14 -0.04 0.88 0.17 1ujyA12 TYR 36 H -0.07 0.81 0.36 -0.55 8.29 8.84 1ujyA12 TYR 36 HA -0.02 0.40 1.02 -0.75 4.56 5.20 1ujyA12 TYR 36 HB2 -0.05 -0.02 0.27 -0.04 3.06 3.23 1ujyA12 TYR 36 HB3 -0.08 0.03 -0.00 -0.04 2.98 2.89 1ujyA12 TYR 36 HD2 -0.03 0.01 -0.14 -0.04 7.15 6.95 1ujyA12 TYR 36 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.65 1ujyA12 VAL 37 H 0.05 0.66 0.34 -0.55 8.24 8.75 1ujyA12 VAL 37 HA -0.11 0.01 0.63 -0.75 4.13 3.91 1ujyA12 VAL 37 HB -0.34 -0.02 0.12 -0.04 2.12 1.83 1ujyA12 VAL 37 HG13 -1.23 -0.00 -0.17 -0.04 0.97 -0.47 1ujyA12 VAL 37 HG23 0.32 -0.01 -0.14 -0.04 0.95 1.08 1ujyA12 THR 38 H -0.26 0.36 0.54 -0.55 8.28 8.36 1ujyA12 THR 38 HA -0.46 0.21 0.84 -0.75 4.39 4.23 1ujyA12 THR 38 HB -0.20 0.03 -0.03 -0.04 4.32 4.08 1ujyA12 THR 38 HG23 -0.19 -0.03 0.06 -0.04 1.22 1.02 1ujyA12 ARG 39 H -0.38 0.42 0.32 -0.55 8.46 8.27 1ujyA12 ARG 39 HA -0.16 0.15 0.51 -0.75 4.34 4.08 1ujyA12 ARG 39 HB2 -0.47 0.05 0.18 -0.04 1.90 1.61 1ujyA12 ARG 39 HB3 -0.68 -0.34 0.37 -0.04 1.80 1.11 1ujyA12 ARG 39 HG2 -0.23 -0.14 -0.14 -0.04 1.67 1.12 1ujyA12 ARG 39 HG3 -0.12 0.14 -0.19 -0.04 1.67 1.46 1ujyA12 ARG 39 HD2 -0.36 -0.04 0.01 -0.04 3.22 2.79 1ujyA12 ARG 39 HD3 0.31 -0.01 -0.04 -0.04 3.22 3.44 1ujyA12 VAL 40 H -0.71 -0.13 0.14 -0.55 8.24 6.99 1ujyA12 VAL 40 HA -1.84 -0.05 0.33 -0.75 4.13 1.83 1ujyA12 VAL 40 HB -0.25 0.33 0.38 -0.04 2.12 2.53 1ujyA12 VAL 40 HG13 -0.18 0.00 -0.07 -0.04 0.97 0.68 1ujyA12 VAL 40 HG23 -0.47 -0.07 -0.61 -0.04 0.95 -0.25 1ujyA12 GLU 41 H 0.05 0.01 0.25 -0.55 8.60 8.36 1ujyA12 GLU 41 HA 0.19 0.27 0.89 -0.75 4.29 4.88 1ujyA12 GLU 41 HB2 0.57 0.22 0.21 -0.04 2.09 3.04 1ujyA12 GLU 41 HB3 0.37 -0.20 0.12 -0.04 1.99 2.24 1ujyA12 GLU 41 HG2 0.14 0.10 -0.25 -0.04 2.34 2.30 1ujyA12 GLU 41 HG3 0.53 -0.05 -0.03 -0.04 2.34 2.75 1ujyA12 GLU 42 H 0.20 0.17 0.17 -0.55 8.60 8.60 1ujyA12 GLU 42 HA 0.19 0.24 0.77 -0.75 4.29 4.74 1ujyA12 GLU 42 HB2 0.10 0.06 0.12 -0.04 2.09 2.33 1ujyA12 GLU 42 HB3 0.15 0.05 0.02 -0.04 1.99 2.17 1ujyA12 GLU 42 HG2 0.11 -0.01 0.04 -0.04 2.34 2.44 1ujyA12 GLU 42 HG3 0.11 -0.01 -0.22 -0.04 2.34 2.18 1ujyA12 GLY 43 H 0.22 -0.03 -0.07 -0.55 8.43 8.01 1ujyA12 GLY 43 HA2 0.11 0.12 0.42 -0.51 4.01 4.15 1ujyA12 GLY 43 HA3 0.17 -0.03 0.31 -0.51 4.01 3.96 1ujyA12 GLY 44 H 0.24 0.08 -0.20 -0.55 8.43 8.01 1ujyA12 GLY 44 HA2 -0.02 0.10 0.24 -0.51 4.01 3.82 1ujyA12 GLY 44 HA3 0.05 0.13 0.48 -0.51 4.01 4.16 1ujyA12 TRP 45 H 0.52 0.04 0.08 -0.55 7.97 8.06 1ujyA12 TRP 45 HA 0.12 0.21 0.81 -0.75 4.62 5.01 1ujyA12 TRP 45 HB2 0.22 -0.01 0.03 -0.04 3.23 3.42 1ujyA12 TRP 45 HB3 0.45 -0.05 0.05 -0.04 3.23 3.63 1ujyA12 TRP 45 HD1 0.00 -0.04 -0.13 -0.04 7.22 7.02 1ujyA12 TRP 45 HE1 -0.02 0.06 -0.08 -0.04 10.20 10.13 1ujyA12 TRP 45 HE3 0.21 -0.11 -0.09 -0.04 7.59 7.56 1ujyA12 TRP 45 HZ2 0.01 0.04 -0.03 -0.04 7.44 7.42 1ujyA12 TRP 45 HZ3 0.24 0.01 -0.04 -0.04 7.13 7.29 1ujyA12 TRP 45 HH2 0.07 0.03 -0.00 -0.04 7.19 7.24 1ujyA12 TRP 46 H 0.29 0.42 0.37 -0.55 7.97 8.51 1ujyA12 TRP 46 HA -0.17 0.00 1.02 -0.75 4.62 4.73 1ujyA12 TRP 46 HB2 -0.35 0.03 0.11 -0.04 3.23 2.98 1ujyA12 TRP 46 HB3 -0.74 0.00 -0.07 -0.04 3.23 2.39 1ujyA12 TRP 46 HD1 0.02 0.24 0.27 -0.04 7.22 7.71 1ujyA12 TRP 46 HE1 0.01 0.18 -0.22 -0.04 10.20 10.13 1ujyA12 TRP 46 HE3 0.13 -0.03 -0.13 -0.04 7.59 7.52 1ujyA12 TRP 46 HZ2 0.02 0.11 -0.11 -0.04 7.44 7.41 1ujyA12 TRP 46 HZ3 0.08 -0.01 -0.14 -0.04 7.13 7.02 1ujyA12 TRP 46 HH2 0.04 0.04 -0.12 -0.04 7.19 7.11 1ujyA12 GLU 47 H -0.80 0.01 0.24 -0.55 8.60 7.50 1ujyA12 GLU 47 HA -0.81 0.34 1.23 -0.75 4.29 4.29 1ujyA12 GLU 47 HB2 -3.42 0.02 0.02 -0.04 2.09 -1.33 1ujyA12 GLU 47 HB3 -1.68 -0.11 0.22 -0.04 1.99 0.39 1ujyA12 GLU 47 HG2 -0.51 -0.19 -0.09 -0.04 2.34 1.50 1ujyA12 GLU 47 HG3 -0.55 0.24 0.03 -0.04 2.34 2.02 1ujyA12 GLY 48 H -0.07 0.39 0.19 -0.55 8.43 8.40 1ujyA12 GLY 48 HA2 -0.10 -0.09 1.14 -0.51 4.01 4.45 1ujyA12 GLY 48 HA3 0.21 -0.06 0.13 -0.51 4.01 3.78 1ujyA12 THR 49 H 0.11 0.22 0.30 -0.55 8.28 8.37 1ujyA12 THR 49 HA 0.07 0.15 0.86 -0.75 4.39 4.71 1ujyA12 THR 49 HB 0.11 -0.02 0.08 -0.04 4.32 4.45 1ujyA12 THR 49 HG23 0.14 0.04 -0.04 -0.04 1.22 1.32 1ujyA12 LEU 50 H 0.04 0.34 -0.07 -0.55 8.37 8.13 1ujyA12 LEU 50 HA -0.12 0.27 0.98 -0.75 4.35 4.73 1ujyA12 LEU 50 HB2 -0.08 -0.03 -0.17 -0.04 1.64 1.32 1ujyA12 LEU 50 HB3 -0.00 -0.03 -0.11 -0.04 1.64 1.46 1ujyA12 LEU 50 HG -0.04 0.09 -0.07 -0.04 1.64 1.59 1ujyA12 LEU 50 HD13 -0.13 0.08 -0.02 -0.04 0.93 0.81 1ujyA12 LEU 50 HD23 -0.03 -0.02 -0.08 -0.04 0.89 0.71 1ujyA12 ASN 51 H -0.07 0.21 0.11 -0.55 8.53 8.24 1ujyA12 ASN 51 HA 0.03 0.01 0.36 -0.75 4.76 4.40 1ujyA12 ASN 51 HB2 -0.02 -0.01 0.19 -0.04 2.88 3.01 1ujyA12 ASN 51 HB3 0.00 0.04 0.09 -0.04 2.79 2.88 1ujyA12 ASN 51 HD21 -0.07 -0.02 0.12 -0.04 7.03 7.02 1ujyA12 ASN 51 HD22 -0.07 -0.03 0.08 -0.04 7.74 7.68 1ujyA12 GLY 52 H 0.04 0.11 0.37 -0.55 8.43 8.41 1ujyA12 GLY 52 HA2 0.03 -0.02 0.39 -0.51 4.01 3.90 1ujyA12 GLY 52 HA3 0.02 0.02 0.48 -0.51 4.01 4.02 1ujyA12 ARG 53 H 0.03 0.91 0.07 -0.55 8.46 8.92 1ujyA12 ARG 53 HA 0.04 0.24 0.87 -0.75 4.34 4.73 1ujyA12 ARG 53 HB2 0.02 -0.07 -0.37 -0.04 1.90 1.44 1ujyA12 ARG 53 HB3 0.04 -0.09 -0.06 -0.04 1.80 1.66 1ujyA12 ARG 53 HG2 0.03 0.17 0.09 -0.04 1.67 1.92 1ujyA12 ARG 53 HG3 0.03 0.02 -0.05 -0.04 1.67 1.63 1ujyA12 ARG 53 HD2 0.06 -0.22 0.14 -0.04 3.22 3.17 1ujyA12 ARG 53 HD3 0.07 0.01 0.20 -0.04 3.22 3.46 1ujyA12 THR 54 H 0.07 0.41 0.24 -0.55 8.28 8.45 1ujyA12 THR 54 HA 0.07 0.08 0.66 -0.75 4.39 4.45 1ujyA12 THR 54 HB 0.05 -0.02 -0.14 -0.04 4.32 4.16 1ujyA12 THR 54 HG23 0.05 0.01 -0.00 -0.04 1.22 1.23 1ujyA12 GLY 55 H 0.06 0.28 0.28 -0.55 8.43 8.50 1ujyA12 GLY 55 HA2 0.26 0.06 0.36 -0.51 4.01 4.18 1ujyA12 GLY 55 HA3 0.24 0.12 0.78 -0.51 4.01 4.64 1ujyA12 TRP 56 H 0.51 0.03 0.32 -0.55 7.97 8.29 1ujyA12 TRP 56 HA 0.02 0.29 1.13 -0.75 4.62 5.31 1ujyA12 TRP 56 HB2 0.13 -0.01 0.07 -0.04 3.23 3.38 1ujyA12 TRP 56 HB3 0.28 -0.10 0.08 -0.04 3.23 3.45 1ujyA12 TRP 56 HD1 0.01 -0.05 -0.17 -0.04 7.22 6.97 1ujyA12 TRP 56 HE1 -0.02 0.06 -0.07 -0.04 10.20 10.13 1ujyA12 TRP 56 HE3 0.23 -0.13 -0.37 -0.04 7.59 7.28 1ujyA12 TRP 56 HZ2 -0.02 0.07 -0.03 -0.04 7.44 7.41 1ujyA12 TRP 56 HZ3 0.13 0.04 -0.13 -0.04 7.13 7.14 1ujyA12 TRP 56 HH2 0.01 0.05 -0.04 -0.04 7.19 7.17 1ujyA12 PHE 57 H 0.22 0.23 0.40 -0.55 8.34 8.64 1ujyA12 PHE 57 HA 0.22 0.10 0.45 -0.75 4.62 4.64 1ujyA12 PHE 57 HB2 -0.40 0.07 0.03 -0.04 3.15 2.81 1ujyA12 PHE 57 HB3 0.09 0.25 -0.06 -0.04 3.06 3.30 1ujyA12 PHE 57 HD2 -0.01 0.04 -0.74 -0.04 7.28 6.53 1ujyA12 PHE 57 HE2 0.12 -0.05 -0.28 -0.04 7.38 7.13 1ujyA12 PHE 57 HZ 0.14 -0.01 -0.31 -0.04 7.32 7.09 1ujyA12 PRO 58 HA -0.33 0.15 0.71 -0.51 4.44 4.45 1ujyA12 PRO 58 HB2 -0.73 -0.09 0.13 -0.04 2.28 1.55 1ujyA12 PRO 58 HB3 -0.86 0.11 0.14 -0.04 2.02 1.37 1ujyA12 PRO 58 HG2 -1.07 0.03 0.15 -0.04 2.03 1.10 1ujyA12 PRO 58 HG3 -0.82 0.11 0.11 -0.04 2.03 1.38 1ujyA12 PRO 58 HD2 -1.22 0.15 0.19 -0.04 3.68 2.76 1ujyA12 PRO 58 HD3 -0.58 0.14 0.22 -0.04 3.65 3.40 1ujyA12 SER 59 H -0.20 0.26 0.25 -0.55 8.46 8.21 1ujyA12 SER 59 HA 0.21 0.08 0.33 -0.75 4.49 4.36 1ujyA12 SER 59 HB2 -0.93 0.04 -0.08 -0.04 3.95 2.94 1ujyA12 SER 59 HB3 -0.09 -0.06 0.00 -0.04 3.93 3.74 1ujyA12 ASN 60 H -0.20 0.04 -0.09 -0.55 8.53 7.73 1ujyA12 ASN 60 HA -0.17 0.11 0.29 -0.75 4.76 4.24 1ujyA12 ASN 60 HB2 -0.08 -0.06 0.10 -0.04 2.88 2.80 1ujyA12 ASN 60 HB3 0.03 0.04 -0.11 -0.04 2.79 2.70 1ujyA12 ASN 60 HD21 -0.09 0.03 -0.02 -0.04 7.03 6.91 1ujyA12 ASN 60 HD22 -0.08 0.00 0.01 -0.04 7.74 7.63 1ujyA12 TYR 61 H 0.25 -0.09 -0.51 -0.55 8.29 7.39 1ujyA12 TYR 61 HA -0.04 0.07 0.45 -0.75 4.56 4.28 1ujyA12 TYR 61 HB2 -0.22 0.16 0.16 -0.04 3.06 3.12 1ujyA12 TYR 61 HB3 -0.17 -0.06 0.00 -0.04 2.98 2.71 1ujyA12 TYR 61 HD2 -0.08 -0.08 -0.03 -0.04 7.15 6.92 1ujyA12 TYR 61 HE2 0.04 0.01 -0.00 -0.04 6.85 6.85 1ujyA12 VAL 62 H -0.00 0.24 -0.03 -0.55 8.24 7.90 1ujyA12 VAL 62 HA -0.05 -0.21 0.37 -0.75 4.13 3.49 1ujyA12 VAL 62 HB -0.12 0.09 -0.17 -0.04 2.12 1.88 1ujyA12 VAL 62 HG13 -0.21 -0.03 -0.03 -0.04 0.97 0.65 1ujyA12 VAL 62 HG23 0.06 0.05 -0.27 -0.04 0.95 0.76 1ujyA12 ARG 63 H -0.03 1.07 0.29 -0.55 8.46 9.24 1ujyA12 ARG 63 HA -0.01 0.29 1.01 -0.75 4.34 4.87 1ujyA12 ARG 63 HB2 -0.01 0.02 -0.05 -0.04 1.90 1.83 1ujyA12 ARG 63 HB3 -0.00 -0.14 -0.05 -0.04 1.80 1.57 1ujyA12 ARG 63 HG2 -0.00 -0.04 -0.00 -0.04 1.67 1.58 1ujyA12 ARG 63 HG3 -0.00 -0.03 0.11 -0.04 1.67 1.71 1ujyA12 ARG 63 HD2 -0.01 0.18 0.06 -0.04 3.22 3.41 1ujyA12 ARG 63 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.13 1ujyA12 GLU 64 H 0.01 0.22 0.15 -0.55 8.60 8.43 1ujyA12 GLU 64 HA 0.07 0.08 0.87 -0.75 4.29 4.56 1ujyA12 GLU 64 HB2 0.08 0.05 0.01 -0.04 2.09 2.18 1ujyA12 GLU 64 HB3 0.04 0.04 0.10 -0.04 1.99 2.12 1ujyA12 GLU 64 HG2 0.06 0.05 -0.15 -0.04 2.34 2.26 1ujyA12 GLU 64 HG3 0.08 -0.23 -0.01 -0.04 2.34 2.14 1ujyA12 ILE 65 H 0.06 0.44 0.44 -0.55 8.25 8.65 1ujyA12 ILE 65 HA 0.02 0.22 0.89 -0.75 4.18 4.56 1ujyA12 ILE 65 HB 0.03 0.09 0.09 -0.04 1.89 2.06 1ujyA12 ILE 65 HG12 0.01 -0.07 -0.18 -0.04 1.49 1.20 1ujyA12 ILE 65 HG13 -0.00 -0.05 -0.15 -0.04 1.21 0.97 1ujyA12 ILE 65 HG23 0.02 -0.01 -0.01 -0.04 0.93 0.89 1ujyA12 ILE 65 HD13 0.00 0.02 -0.09 -0.04 0.88 0.77 1ujyA12 LYS 66 H 0.07 0.16 0.26 -0.55 8.42 8.35 1ujyA12 LYS 66 HA 0.04 0.15 0.80 -0.75 4.32 4.56 1ujyA12 LYS 66 HB2 0.06 0.08 0.18 -0.04 1.87 2.14 1ujyA12 LYS 66 HB3 0.08 -0.01 0.28 -0.04 1.79 2.09 1ujyA12 LYS 66 HG2 0.06 -0.03 -0.06 -0.04 1.46 1.40 1ujyA12 LYS 66 HG3 0.05 -0.26 -0.02 -0.04 1.46 1.18 1ujyA12 LYS 66 HD2 0.05 0.06 0.09 -0.04 1.69 1.84 1ujyA12 LYS 66 HD3 0.04 0.09 -0.02 -0.04 1.68 1.75 1ujyA12 LYS 66 HE2 0.03 0.01 0.04 -0.04 2.99 3.02 1ujyA12 LYS 66 HE3 0.03 -0.02 0.09 -0.04 2.99 3.05 1ujyA12 SER 67 H 0.03 0.26 0.24 -0.55 8.46 8.44 1ujyA12 SER 67 HA 0.04 0.16 0.58 -0.75 4.49 4.51 1ujyA12 SER 67 HB2 0.02 0.06 0.06 -0.04 3.95 4.05 1ujyA12 SER 67 HB3 0.02 0.10 0.07 -0.04 3.93 4.08 1ujyA12 SER 68 H 0.03 0.06 -0.01 -0.55 8.46 8.00 1ujyA12 SER 68 HA 0.03 0.19 0.35 -0.75 4.49 4.31 1ujyA12 SER 68 HB2 0.03 -0.05 0.11 -0.04 3.95 4.00 1ujyA12 SER 68 HB3 0.03 0.03 -0.04 -0.04 3.93 3.90 1ujyA12 GLU 69 H 0.06 -0.01 -0.79 -0.55 8.60 7.31 1ujyA12 GLU 69 HA 0.07 0.25 0.84 -0.75 4.29 4.70 1ujyA12 GLU 69 HB2 0.10 0.00 0.09 -0.04 2.09 2.24 1ujyA12 GLU 69 HB3 0.14 0.06 -0.05 -0.04 1.99 2.10 1ujyA12 GLU 69 HG2 0.06 -0.04 -0.17 -0.04 2.34 2.15 1ujyA12 GLU 69 HG3 0.07 -0.04 0.06 -0.04 2.34 2.39 1ujyA12 ARG 70 H 0.08 0.26 0.03 -0.55 8.46 8.28 1ujyA12 ARG 70 HA 0.10 0.08 0.34 -0.75 4.34 4.10 1ujyA12 ARG 70 HB2 0.05 0.04 0.17 -0.04 1.90 2.13 1ujyA12 ARG 70 HB3 0.04 0.05 -0.06 -0.04 1.80 1.79 1ujyA12 ARG 70 HG2 0.05 0.01 0.05 -0.04 1.67 1.73 1ujyA12 ARG 70 HG3 0.04 -0.05 0.02 -0.04 1.67 1.63 1ujyA12 ARG 70 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 1ujyA12 ARG 70 HD3 0.01 0.03 -0.05 -0.04 3.22 3.18 1ujyA12 SER 71 H 0.04 0.33 -0.36 -0.55 8.46 7.93 1ujyA12 SER 71 HA 0.03 0.21 0.77 -0.75 4.49 4.75 1ujyA12 SER 71 HB2 0.02 -0.08 -0.02 -0.04 3.95 3.83 1ujyA12 SER 71 HB3 0.02 0.04 0.01 -0.04 3.93 3.96 1ujyA12 GLY 72 H 0.05 0.22 -0.92 -0.55 8.43 7.24 1ujyA12 GLY 72 HA2 0.03 0.02 0.52 -0.51 4.01 4.07 1ujyA12 GLY 72 HA3 0.04 0.12 0.42 -0.51 4.01 4.07 1ujyA12 PRO 73 HA 0.02 0.04 0.53 -0.51 4.44 4.52 1ujyA12 PRO 73 HB2 0.03 -0.01 -0.02 -0.04 2.28 2.24 1ujyA12 PRO 73 HB3 0.01 -0.00 0.07 -0.04 2.02 2.05 1ujyA12 PRO 73 HG2 0.06 0.02 0.09 -0.04 2.03 2.16 1ujyA12 PRO 73 HG3 0.01 -0.01 0.08 -0.04 2.03 2.07 1ujyA12 PRO 73 HD2 0.07 0.38 0.27 -0.04 3.68 4.36 1ujyA12 PRO 73 HD3 0.04 0.08 0.26 -0.04 3.65 3.98 1ujyA12 SER 74 H 0.03 0.16 0.04 -0.55 8.46 8.15 1ujyA12 SER 74 HA 0.05 0.13 0.68 -0.75 4.49 4.59 1ujyA12 SER 74 HB2 0.03 0.02 0.00 -0.04 3.95 3.96 1ujyA12 SER 74 HB3 0.03 -0.05 -0.04 -0.04 3.93 3.82 1ujyA12 SER 75 H 0.04 0.23 0.05 -0.55 8.46 8.24 1ujyA12 SER 75 HA 0.02 0.22 1.03 -0.75 4.49 5.00 1ujyA12 SER 75 HB2 0.02 0.01 -0.06 -0.04 3.95 3.88 1ujyA12 SER 75 HB3 0.03 0.00 0.05 -0.04 3.93 3.97 1ujyA12 GLY 76 H 0.02 0.23 0.04 -0.55 8.43 8.17 1ujyA12 GLY 76 HA2 0.02 0.21 0.56 -0.51 4.01 4.30 1ujyA12 GLY 76 HA3 0.02 0.08 0.11 -0.51 4.01 3.72