============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. TYR 17 0.840 2.354 -10.445 0.748 -99.200 -91.000 HIS 28 0.900 22.698 -4.433 4.180 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u2uA9 GLU 1 H 0.00 0.00 0.06 -0.55 8.60 8.11 1u2uA9 GLU 1 HA 0.00 -0.04 0.14 -0.75 4.29 3.64 1u2uA9 GLU 1 HB2 0.00 0.06 0.01 -0.04 2.09 2.12 1u2uA9 GLU 1 HB3 0.00 -0.06 0.09 -0.04 1.99 1.99 1u2uA9 GLU 1 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 1u2uA9 GLU 1 HG3 0.00 0.05 0.03 -0.04 2.34 2.38 1u2uA9 VAL 2 H 0.00 0.27 0.09 -0.55 8.24 8.05 1u2uA9 VAL 2 HA 0.00 0.11 0.37 -0.75 4.13 3.85 1u2uA9 VAL 2 HB 0.00 -0.09 0.18 -0.04 2.12 2.17 1u2uA9 VAL 2 HG13 0.00 0.03 -0.07 -0.04 0.97 0.88 1u2uA9 VAL 2 HG23 0.00 0.03 0.09 -0.04 0.95 1.04 1u2uA9 ALA 3 H 0.00 0.15 -0.06 -0.55 8.40 7.94 1u2uA9 ALA 3 HA 0.00 0.09 0.44 -0.75 4.34 4.12 1u2uA9 ALA 3 HB3 0.00 0.04 0.06 -0.04 1.41 1.46 1u2uA9 GLN 4 H 0.00 0.04 -0.32 -0.55 8.47 7.64 1u2uA9 GLN 4 HA 0.00 0.04 0.34 -0.75 4.36 3.99 1u2uA9 GLN 4 HB2 0.00 -0.08 0.10 -0.04 2.15 2.14 1u2uA9 GLN 4 HB3 0.00 0.05 -0.03 -0.04 2.02 2.01 1u2uA9 GLN 4 HG2 0.00 0.04 0.05 -0.04 2.40 2.45 1u2uA9 GLN 4 HG3 0.00 -0.02 0.05 -0.04 2.39 2.38 1u2uA9 GLN 4 HE21 0.00 0.03 0.01 -0.04 6.97 6.97 1u2uA9 GLN 4 HE22 0.00 0.02 0.01 -0.04 7.69 7.68 1u2uA9 LEU 5 H 0.00 0.43 -0.54 -0.55 8.37 7.72 1u2uA9 LEU 5 HA 0.00 0.09 0.74 -0.75 4.35 4.43 1u2uA9 LEU 5 HB2 0.00 0.16 0.15 -0.04 1.64 1.91 1u2uA9 LEU 5 HB3 0.00 -0.03 0.00 -0.04 1.64 1.57 1u2uA9 LEU 5 HG 0.00 0.00 -0.09 -0.04 1.64 1.51 1u2uA9 LEU 5 HD13 0.00 -0.01 -0.06 -0.04 0.93 0.81 1u2uA9 LEU 5 HD23 0.00 -0.01 0.01 -0.04 0.89 0.85 1u2uA9 GLU 6 H 0.00 0.41 0.12 -0.55 8.60 8.58 1u2uA9 GLU 6 HA 0.00 0.04 0.45 -0.75 4.29 4.03 1u2uA9 GLU 6 HB2 0.00 0.06 0.29 -0.04 2.09 2.39 1u2uA9 GLU 6 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 1u2uA9 GLU 6 HG2 -0.00 0.04 0.04 -0.04 2.34 2.38 1u2uA9 GLU 6 HG3 -0.00 -0.08 -0.05 -0.04 2.34 2.17 1u2uA9 LYS 7 H 0.00 0.48 -0.19 -0.55 8.42 8.16 1u2uA9 LYS 7 HA 0.00 0.10 0.65 -0.75 4.32 4.32 1u2uA9 LYS 7 HB2 0.00 0.06 -0.06 -0.04 1.87 1.84 1u2uA9 LYS 7 HB3 0.00 -0.00 0.05 -0.04 1.79 1.80 1u2uA9 LYS 7 HG2 0.00 0.28 0.03 -0.04 1.46 1.73 1u2uA9 LYS 7 HG3 0.00 -0.01 -0.03 -0.04 1.46 1.38 1u2uA9 LYS 7 HD2 0.00 -0.01 -0.23 -0.04 1.69 1.41 1u2uA9 LYS 7 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.59 1u2uA9 LYS 7 HE2 0.00 0.01 -0.03 -0.04 2.99 2.93 1u2uA9 LYS 7 HE3 0.00 0.02 -0.04 -0.04 2.99 2.93 1u2uA9 GLU 8 H 0.00 0.19 -0.37 -0.55 8.60 7.88 1u2uA9 GLU 8 HA 0.00 0.01 0.40 -0.75 4.29 3.95 1u2uA9 GLU 8 HB2 0.00 0.31 0.34 -0.04 2.09 2.70 1u2uA9 GLU 8 HB3 0.00 0.10 0.15 -0.04 1.99 2.21 1u2uA9 GLU 8 HG2 0.01 -0.04 0.04 -0.04 2.34 2.30 1u2uA9 GLU 8 HG3 0.00 -0.03 0.12 -0.04 2.34 2.40 1u2uA9 VAL 9 H 0.00 0.31 -0.58 -0.55 8.24 7.42 1u2uA9 VAL 9 HA 0.00 0.08 0.54 -0.75 4.13 3.99 1u2uA9 VAL 9 HB 0.00 0.13 0.14 -0.04 2.12 2.35 1u2uA9 VAL 9 HG13 -0.00 -0.01 -0.08 -0.04 0.97 0.83 1u2uA9 VAL 9 HG23 0.00 0.04 0.03 -0.04 0.95 0.98 1u2uA9 ALA 10 H 0.00 0.26 0.00 -0.55 8.40 8.12 1u2uA9 ALA 10 HA -0.00 0.04 0.37 -0.75 4.34 4.00 1u2uA9 ALA 10 HB3 -0.00 0.03 0.12 -0.04 1.41 1.51 1u2uA9 GLN 11 H 0.01 0.42 -0.56 -0.55 8.47 7.78 1u2uA9 GLN 11 HA 0.01 0.06 0.44 -0.75 4.36 4.12 1u2uA9 GLN 11 HB2 0.01 0.07 0.03 -0.04 2.15 2.21 1u2uA9 GLN 11 HB3 0.01 0.10 0.14 -0.04 2.02 2.23 1u2uA9 GLN 11 HG2 0.01 -0.00 -0.02 -0.04 2.40 2.34 1u2uA9 GLN 11 HG3 0.01 -0.05 -0.22 -0.04 2.39 2.10 1u2uA9 GLN 11 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 1u2uA9 GLN 11 HE22 0.01 -0.00 -0.03 -0.04 7.69 7.63 1u2uA9 LEU 12 H 0.01 0.51 0.00 -0.55 8.37 8.35 1u2uA9 LEU 12 HA 0.02 -0.03 0.51 -0.75 4.35 4.10 1u2uA9 LEU 12 HB2 0.01 0.13 0.18 -0.04 1.64 1.93 1u2uA9 LEU 12 HB3 0.02 -0.07 0.11 -0.04 1.64 1.66 1u2uA9 LEU 12 HG 0.01 0.24 0.23 -0.04 1.64 2.07 1u2uA9 LEU 12 HD13 0.01 -0.01 0.06 -0.04 0.93 0.94 1u2uA9 LEU 12 HD23 0.01 -0.02 0.06 -0.04 0.89 0.89 1u2uA9 GLU 13 H 0.02 0.56 -0.27 -0.55 8.60 8.36 1u2uA9 GLU 13 HA 0.03 -0.00 0.33 -0.75 4.29 3.89 1u2uA9 GLU 13 HB2 0.00 0.10 0.08 -0.04 2.09 2.23 1u2uA9 GLU 13 HB3 -0.02 -0.01 0.01 -0.04 1.99 1.93 1u2uA9 GLU 13 HG2 -0.01 -0.03 0.02 -0.04 2.34 2.28 1u2uA9 GLU 13 HG3 0.00 0.10 0.01 -0.04 2.34 2.41 1u2uA9 ALA 14 H 0.04 0.34 -0.67 -0.55 8.40 7.56 1u2uA9 ALA 14 HA 0.12 0.11 0.68 -0.75 4.34 4.49 1u2uA9 ALA 14 HB3 0.04 0.04 0.10 -0.04 1.41 1.55 1u2uA9 GLU 15 H 0.04 0.33 0.08 -0.55 8.60 8.51 1u2uA9 GLU 15 HA 0.03 0.13 0.63 -0.75 4.29 4.33 1u2uA9 GLU 15 HB2 0.02 0.08 0.13 -0.04 2.09 2.29 1u2uA9 GLU 15 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1u2uA9 GLU 15 HG2 0.01 -0.01 -0.05 -0.04 2.34 2.25 1u2uA9 GLU 15 HG3 0.01 0.00 0.04 -0.04 2.34 2.35 1u2uA9 ASN 16 H 0.04 0.64 0.27 -0.55 8.53 8.94 1u2uA9 ASN 16 HA 0.03 -0.00 0.37 -0.75 4.76 4.40 1u2uA9 ASN 16 HB2 0.03 -0.05 0.13 -0.04 2.88 2.95 1u2uA9 ASN 16 HB3 0.06 0.11 -0.02 -0.04 2.79 2.90 1u2uA9 ASN 16 HD21 0.03 0.01 -0.06 -0.04 7.03 6.97 1u2uA9 ASN 16 HD22 0.03 -0.00 -0.02 -0.04 7.74 7.71 1u2uA9 TYR 17 H 0.15 0.20 -0.89 -0.55 8.29 7.19 1u2uA9 TYR 17 HA 0.00 0.05 0.65 -0.75 4.56 4.51 1u2uA9 TYR 17 HB2 0.00 -0.02 0.07 -0.04 3.06 3.08 1u2uA9 TYR 17 HB3 0.00 0.24 0.06 -0.04 2.98 3.24 1u2uA9 TYR 17 HD2 0.00 0.03 0.01 -0.04 7.15 7.15 1u2uA9 TYR 17 HE2 0.00 -0.01 -0.00 -0.04 6.85 6.80 1u2uA9 GLN 18 H 0.02 0.36 -0.29 -0.55 8.47 8.01 1u2uA9 GLN 18 HA -0.25 0.08 0.62 -0.75 4.36 4.05 1u2uA9 GLN 18 HB2 -0.00 0.14 0.38 -0.04 2.15 2.62 1u2uA9 GLN 18 HB3 -0.04 -0.09 0.21 -0.04 2.02 2.07 1u2uA9 GLN 18 HG2 0.02 0.06 0.08 -0.04 2.40 2.51 1u2uA9 GLN 18 HG3 0.01 -0.06 0.09 -0.04 2.39 2.39 1u2uA9 GLN 18 HE21 -0.01 -0.01 0.05 -0.04 6.97 6.96 1u2uA9 GLN 18 HE22 -0.03 -0.02 0.05 -0.04 7.69 7.64 1u2uA9 LEU 19 H -0.08 0.10 -0.67 -0.55 8.37 7.18 1u2uA9 LEU 19 HA -0.05 0.20 0.95 -0.75 4.35 4.69 1u2uA9 LEU 19 HB2 -0.01 0.06 0.06 -0.04 1.64 1.70 1u2uA9 LEU 19 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 1u2uA9 LEU 19 HG -0.02 0.08 -0.30 -0.04 1.64 1.36 1u2uA9 LEU 19 HD13 -0.00 -0.01 -0.08 -0.04 0.93 0.80 1u2uA9 LEU 19 HD23 -0.02 0.03 0.01 -0.04 0.89 0.87 1u2uA9 GLU 20 H -0.03 0.40 0.11 -0.55 8.60 8.54 1u2uA9 GLU 20 HA -0.01 0.04 0.38 -0.75 4.29 3.95 1u2uA9 GLU 20 HB2 0.02 0.19 0.25 -0.04 2.09 2.51 1u2uA9 GLU 20 HB3 0.02 0.04 0.09 -0.04 1.99 2.09 1u2uA9 GLU 20 HG2 0.01 -0.02 0.13 -0.04 2.34 2.41 1u2uA9 GLU 20 HG3 0.02 -0.00 0.08 -0.04 2.34 2.40 1u2uA9 GLN 21 H -0.13 0.11 -0.61 -0.55 8.47 7.29 1u2uA9 GLN 21 HA -0.05 0.16 0.68 -0.75 4.36 4.40 1u2uA9 GLN 21 HB2 -0.30 0.12 0.07 -0.04 2.15 2.00 1u2uA9 GLN 21 HB3 -0.21 0.03 -0.07 -0.04 2.02 1.73 1u2uA9 GLN 21 HG2 -0.04 -0.01 0.09 -0.04 2.40 2.40 1u2uA9 GLN 21 HG3 -0.08 0.01 0.02 -0.04 2.39 2.30 1u2uA9 GLN 21 HE21 -0.05 -0.03 0.07 -0.04 6.97 6.92 1u2uA9 GLN 21 HE22 -0.04 -0.00 -0.05 -0.04 7.69 7.56 1u2uA9 GLU 22 H -0.08 0.12 -0.27 -0.55 8.60 7.82 1u2uA9 GLU 22 HA -0.04 0.12 0.60 -0.75 4.29 4.22 1u2uA9 GLU 22 HB2 -0.07 0.12 0.09 -0.04 2.09 2.19 1u2uA9 GLU 22 HB3 -0.04 0.00 0.04 -0.04 1.99 1.96 1u2uA9 GLU 22 HG2 -0.03 -0.04 0.07 -0.04 2.34 2.30 1u2uA9 GLU 22 HG3 -0.04 -0.01 0.09 -0.04 2.34 2.33 1u2uA9 VAL 23 H -0.03 0.78 -0.05 -0.55 8.24 8.39 1u2uA9 VAL 23 HA -0.01 0.01 0.45 -0.75 4.13 3.84 1u2uA9 VAL 23 HB -0.01 0.10 -0.02 -0.04 2.12 2.15 1u2uA9 VAL 23 HG13 -0.00 -0.01 -0.04 -0.04 0.97 0.88 1u2uA9 VAL 23 HG23 -0.01 -0.03 -0.15 -0.04 0.95 0.72 1u2uA9 ALA 24 H -0.01 0.22 -0.47 -0.55 8.40 7.58 1u2uA9 ALA 24 HA 0.00 0.05 0.29 -0.75 4.34 3.93 1u2uA9 ALA 24 HB3 -0.00 0.04 0.04 -0.04 1.41 1.45 1u2uA9 GLN 25 H -0.00 0.12 -0.72 -0.55 8.47 7.32 1u2uA9 GLN 25 HA 0.04 0.22 0.82 -0.75 4.36 4.68 1u2uA9 GLN 25 HB2 -0.00 0.05 0.05 -0.04 2.15 2.21 1u2uA9 GLN 25 HB3 0.00 -0.02 -0.00 -0.04 2.02 1.96 1u2uA9 GLN 25 HG2 0.01 0.06 -0.22 -0.04 2.40 2.21 1u2uA9 GLN 25 HG3 -0.01 0.05 -0.09 -0.04 2.39 2.31 1u2uA9 GLN 25 HE21 -0.00 0.01 -0.01 -0.04 6.97 6.93 1u2uA9 GLN 25 HE22 -0.01 -0.02 -0.01 -0.04 7.69 7.60 1u2uA9 LEU 26 H 0.00 0.43 0.12 -0.55 8.37 8.38 1u2uA9 LEU 26 HA 0.01 0.03 0.43 -0.75 4.35 4.07 1u2uA9 LEU 26 HB2 0.00 -0.03 0.15 -0.04 1.64 1.73 1u2uA9 LEU 26 HB3 0.00 -0.04 0.05 -0.04 1.64 1.60 1u2uA9 LEU 26 HG -0.01 0.17 0.14 -0.04 1.64 1.91 1u2uA9 LEU 26 HD13 -0.01 -0.04 -0.11 -0.04 0.93 0.72 1u2uA9 LEU 26 HD23 -0.01 -0.02 0.04 -0.04 0.89 0.87 1u2uA9 GLU 27 H 0.02 0.50 -0.37 -0.55 8.60 8.20 1u2uA9 GLU 27 HA 0.02 0.08 0.65 -0.75 4.29 4.29 1u2uA9 GLU 27 HB2 0.00 -0.08 0.12 -0.04 2.09 2.08 1u2uA9 GLU 27 HB3 0.01 -0.03 0.06 -0.04 1.99 1.98 1u2uA9 GLU 27 HG2 0.01 0.18 -0.10 -0.04 2.34 2.39 1u2uA9 GLU 27 HG3 0.00 -0.10 0.06 -0.04 2.34 2.26 1u2uA9 HIS 28 H 0.12 0.43 -0.55 -0.55 8.41 7.86 1u2uA9 HIS 28 HA -0.00 0.11 0.35 -0.75 4.63 4.33 1u2uA9 HIS 28 HB2 -0.01 0.17 0.10 -0.04 3.26 3.49 1u2uA9 HIS 28 HB3 -0.00 -0.04 0.06 -0.04 3.20 3.17 1u2uA9 HIS 28 HD2 -0.00 -0.02 -0.13 -0.04 6.97 6.77 1u2uA9 HIS 28 HE1 -0.00 -0.02 0.01 -0.04 7.75 7.69 1u2uA9 GLU 29 H 0.04 0.08 -0.27 -0.55 8.60 7.91 1u2uA9 GLU 29 HA -0.08 0.07 0.35 -0.75 4.29 3.87 1u2uA9 GLU 29 HB2 -0.01 0.02 0.02 -0.04 2.09 2.08 1u2uA9 GLU 29 HB3 0.02 -0.01 0.07 -0.04 1.99 2.03 1u2uA9 GLU 29 HG2 -0.01 -0.07 -0.12 -0.04 2.34 2.10 1u2uA9 GLU 29 HG3 -0.01 0.01 -0.11 -0.04 2.34 2.19 1u2uA9 GLY 30 H -0.04 0.22 -0.60 -0.55 8.43 7.46 1u2uA9 GLY 30 HA2 -0.04 0.01 0.15 -0.51 4.01 3.62 1u2uA9 GLY 30 HA3 -0.04 0.07 0.13 -0.51 4.01 3.66