============================================================================= 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 22 0.840 -2.683 9.268 -3.761 -99.200 -91.000 HIS 23 0.900 -9.032 3.520 -2.765 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihqA9 GLY 1 H -0.00 0.00 -0.01 -0.55 8.43 7.87 1ihqA9 GLY 1 HA2 -0.00 -0.01 0.09 -0.51 4.01 3.58 1ihqA9 GLY 1 HA3 -0.00 -0.12 0.16 -0.51 4.01 3.54 1ihqA9 ALA 2 H -0.00 0.08 0.05 -0.55 8.40 7.98 1ihqA9 ALA 2 HA -0.00 0.09 0.40 -0.75 4.34 4.08 1ihqA9 ALA 2 HB3 -0.00 -0.02 0.13 -0.04 1.41 1.47 1ihqA9 GLY 3 H -0.00 -0.02 -0.00 -0.55 8.43 7.86 1ihqA9 GLY 3 HA2 -0.00 0.19 0.45 -0.51 4.01 4.14 1ihqA9 GLY 3 HA3 -0.00 0.02 0.27 -0.51 4.01 3.79 1ihqA9 SER 4 H -0.00 0.04 0.14 -0.55 8.46 8.10 1ihqA9 SER 4 HA -0.00 0.32 0.99 -0.75 4.49 5.05 1ihqA9 SER 4 HB2 -0.00 0.03 -0.01 -0.04 3.95 3.93 1ihqA9 SER 4 HB3 -0.00 -0.10 -0.04 -0.04 3.93 3.74 1ihqA9 SER 5 H -0.00 0.18 0.12 -0.55 8.46 8.22 1ihqA9 SER 5 HA -0.00 0.10 0.34 -0.75 4.49 4.18 1ihqA9 SER 5 HB2 -0.00 -0.11 0.13 -0.04 3.95 3.92 1ihqA9 SER 5 HB3 -0.00 0.08 -0.01 -0.04 3.93 3.96 1ihqA9 SER 6 H -0.00 0.04 -0.14 -0.55 8.46 7.81 1ihqA9 SER 6 HA -0.00 0.01 0.37 -0.75 4.49 4.12 1ihqA9 SER 6 HB2 -0.00 0.04 0.41 -0.04 3.95 4.36 1ihqA9 SER 6 HB3 -0.00 -0.12 0.14 -0.04 3.93 3.91 1ihqA9 LEU 7 H -0.00 0.17 0.18 -0.55 8.37 8.17 1ihqA9 LEU 7 HA -0.00 0.21 0.57 -0.75 4.35 4.37 1ihqA9 LEU 7 HB2 -0.00 0.05 0.09 -0.04 1.64 1.73 1ihqA9 LEU 7 HB3 -0.00 -0.02 0.15 -0.04 1.64 1.73 1ihqA9 LEU 7 HG -0.00 0.00 -0.17 -0.04 1.64 1.43 1ihqA9 LEU 7 HD13 -0.00 0.01 0.04 -0.04 0.93 0.94 1ihqA9 LEU 7 HD23 -0.00 0.02 -0.00 -0.04 0.89 0.87 1ihqA9 GLU 8 H -0.00 0.06 0.08 -0.55 8.60 8.19 1ihqA9 GLU 8 HA -0.00 0.19 0.51 -0.75 4.29 4.23 1ihqA9 GLU 8 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.13 1ihqA9 GLU 8 HB3 -0.00 0.10 0.04 -0.04 1.99 2.09 1ihqA9 GLU 8 HG2 -0.00 -0.08 0.04 -0.04 2.34 2.26 1ihqA9 GLU 8 HG3 -0.00 0.03 0.08 -0.04 2.34 2.40 1ihqA9 ALA 9 H -0.00 0.03 -0.12 -0.55 8.40 7.76 1ihqA9 ALA 9 HA -0.00 0.11 0.45 -0.75 4.34 4.14 1ihqA9 ALA 9 HB3 -0.00 0.08 0.13 -0.04 1.41 1.58 1ihqA9 VAL 10 H -0.00 0.35 -0.33 -0.55 8.24 7.71 1ihqA9 VAL 10 HA -0.00 0.06 0.50 -0.75 4.13 3.94 1ihqA9 VAL 10 HB -0.00 0.08 0.15 -0.04 2.12 2.31 1ihqA9 VAL 10 HG13 -0.00 -0.02 -0.01 -0.04 0.97 0.89 1ihqA9 VAL 10 HG23 -0.00 -0.05 -0.03 -0.04 0.95 0.83 1ihqA9 ARG 11 H -0.00 0.15 -0.64 -0.55 8.46 7.42 1ihqA9 ARG 11 HA -0.00 0.05 0.52 -0.75 4.34 4.14 1ihqA9 ARG 11 HB2 -0.00 0.05 0.18 -0.04 1.90 2.08 1ihqA9 ARG 11 HB3 -0.00 -0.02 0.36 -0.04 1.80 2.09 1ihqA9 ARG 11 HG2 -0.00 0.01 -0.22 -0.04 1.67 1.42 1ihqA9 ARG 11 HG3 -0.01 -0.06 0.04 -0.04 1.67 1.60 1ihqA9 ARG 11 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 1ihqA9 ARG 11 HD3 -0.00 -0.03 -0.01 -0.04 3.22 3.14 1ihqA9 ARG 12 H -0.00 0.53 -0.09 -0.55 8.46 8.34 1ihqA9 ARG 12 HA -0.01 0.08 0.57 -0.75 4.34 4.23 1ihqA9 ARG 12 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 1ihqA9 ARG 12 HB3 -0.00 0.08 0.16 -0.04 1.80 1.99 1ihqA9 ARG 12 HG2 -0.00 -0.07 0.06 -0.04 1.67 1.61 1ihqA9 ARG 12 HG3 -0.00 0.25 0.08 -0.04 1.67 1.96 1ihqA9 ARG 12 HD2 -0.01 -0.00 -0.18 -0.04 3.22 2.99 1ihqA9 ARG 12 HD3 -0.01 -0.07 -0.33 -0.04 3.22 2.77 1ihqA9 LYS 13 H -0.00 0.34 -0.27 -0.55 8.42 7.93 1ihqA9 LYS 13 HA -0.00 0.08 0.59 -0.75 4.32 4.23 1ihqA9 LYS 13 HB2 -0.00 0.29 0.20 -0.04 1.87 2.32 1ihqA9 LYS 13 HB3 -0.00 0.02 0.05 -0.04 1.79 1.82 1ihqA9 LYS 13 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.43 1ihqA9 LYS 13 HG3 -0.00 -0.04 0.10 -0.04 1.46 1.48 1ihqA9 LYS 13 HD2 -0.00 0.04 0.02 -0.04 1.69 1.71 1ihqA9 LYS 13 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 1ihqA9 LYS 13 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 1ihqA9 LYS 13 HE3 -0.00 -0.00 -0.01 -0.04 2.99 2.93 1ihqA9 ILE 14 H -0.00 0.56 -0.16 -0.55 8.25 8.09 1ihqA9 ILE 14 HA -0.00 0.05 0.49 -0.75 4.18 3.96 1ihqA9 ILE 14 HB -0.00 0.18 0.21 -0.04 1.89 2.24 1ihqA9 ILE 14 HG12 -0.00 -0.02 0.06 -0.04 1.49 1.48 1ihqA9 ILE 14 HG13 -0.00 -0.01 0.01 -0.04 1.21 1.17 1ihqA9 ILE 14 HG23 -0.01 -0.01 0.14 -0.04 0.93 1.01 1ihqA9 ILE 14 HD13 -0.01 -0.01 -0.14 -0.04 0.88 0.68 1ihqA9 ARG 15 H -0.01 0.52 -0.13 -0.55 8.46 8.29 1ihqA9 ARG 15 HA -0.01 0.05 0.42 -0.75 4.34 4.04 1ihqA9 ARG 15 HB2 -0.01 0.36 0.26 -0.04 1.90 2.46 1ihqA9 ARG 15 HB3 -0.01 0.01 0.03 -0.04 1.80 1.79 1ihqA9 ARG 15 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.64 1ihqA9 ARG 15 HG3 -0.01 -0.00 0.06 -0.04 1.67 1.68 1ihqA9 ARG 15 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1ihqA9 ARG 15 HD3 -0.01 0.01 0.01 -0.04 3.22 3.20 1ihqA9 SER 16 H -0.01 0.45 -0.32 -0.55 8.46 8.04 1ihqA9 SER 16 HA -0.01 0.01 0.40 -0.75 4.49 4.13 1ihqA9 SER 16 HB2 -0.01 0.01 0.18 -0.04 3.95 4.09 1ihqA9 SER 16 HB3 -0.01 0.08 0.28 -0.04 3.93 4.25 1ihqA9 LEU 17 H -0.00 0.63 -0.20 -0.55 8.37 8.26 1ihqA9 LEU 17 HA 0.01 -0.02 0.40 -0.75 4.35 3.99 1ihqA9 LEU 17 HB2 0.00 0.13 0.21 -0.04 1.64 1.94 1ihqA9 LEU 17 HB3 0.01 -0.07 0.05 -0.04 1.64 1.59 1ihqA9 LEU 17 HG 0.00 0.14 0.16 -0.04 1.64 1.90 1ihqA9 LEU 17 HD13 0.00 -0.04 -0.02 -0.04 0.93 0.83 1ihqA9 LEU 17 HD23 0.00 -0.03 0.03 -0.04 0.89 0.85 1ihqA9 GLN 18 H 0.00 0.48 -0.38 -0.55 8.47 8.03 1ihqA9 GLN 18 HA 0.02 -0.01 0.41 -0.75 4.36 4.03 1ihqA9 GLN 18 HB2 -0.01 0.17 0.21 -0.04 2.15 2.48 1ihqA9 GLN 18 HB3 -0.01 0.09 0.15 -0.04 2.02 2.21 1ihqA9 GLN 18 HG2 -0.03 -0.07 0.07 -0.04 2.40 2.33 1ihqA9 GLN 18 HG3 -0.02 -0.01 0.05 -0.04 2.39 2.37 1ihqA9 GLN 18 HE21 -0.03 0.02 0.01 -0.04 6.97 6.93 1ihqA9 GLN 18 HE22 -0.04 -0.02 0.00 -0.04 7.69 7.59 1ihqA9 GLU 19 H 0.01 0.57 -0.06 -0.55 8.60 8.58 1ihqA9 GLU 19 HA 0.10 0.01 0.43 -0.75 4.29 4.07 1ihqA9 GLU 19 HB2 -0.01 0.17 0.22 -0.04 2.09 2.43 1ihqA9 GLU 19 HB3 -0.00 -0.05 0.03 -0.04 1.99 1.93 1ihqA9 GLU 19 HG2 0.03 -0.05 0.05 -0.04 2.34 2.34 1ihqA9 GLU 19 HG3 0.00 0.12 0.06 -0.04 2.34 2.49 1ihqA9 GLN 20 H 0.02 0.59 -0.10 -0.55 8.47 8.44 1ihqA9 GLN 20 HA 0.05 0.01 0.46 -0.75 4.36 4.13 1ihqA9 GLN 20 HB2 -0.01 -0.00 0.10 -0.04 2.15 2.19 1ihqA9 GLN 20 HB3 0.02 0.12 0.17 -0.04 2.02 2.29 1ihqA9 GLN 20 HG2 0.03 0.02 -0.20 -0.04 2.40 2.21 1ihqA9 GLN 20 HG3 0.04 -0.08 0.09 -0.04 2.39 2.40 1ihqA9 GLN 20 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.91 1ihqA9 GLN 20 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1ihqA9 ASN 21 H 0.07 0.59 -0.25 -0.55 8.53 8.39 1ihqA9 ASN 21 HA 0.07 0.00 0.45 -0.75 4.76 4.52 1ihqA9 ASN 21 HB2 0.07 0.22 0.32 -0.04 2.88 3.45 1ihqA9 ASN 21 HB3 0.10 -0.06 0.01 -0.04 2.79 2.80 1ihqA9 ASN 21 HD21 0.03 -0.03 -0.00 -0.04 7.03 6.99 1ihqA9 ASN 21 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 1ihqA9 TYR 22 H 0.23 0.59 -0.02 -0.55 8.29 8.54 1ihqA9 TYR 22 HA 0.02 0.03 0.54 -0.75 4.56 4.40 1ihqA9 TYR 22 HB2 0.04 0.12 0.18 -0.04 3.06 3.36 1ihqA9 TYR 22 HB3 0.07 0.08 0.03 -0.04 2.98 3.12 1ihqA9 TYR 22 HD2 0.02 0.00 0.00 -0.04 7.15 7.13 1ihqA9 TYR 22 HE2 0.00 0.00 0.00 -0.04 6.85 6.81 1ihqA9 HIS 23 H 0.24 0.37 -0.31 -0.55 8.41 8.17 1ihqA9 HIS 23 HA -0.00 0.07 0.55 -0.75 4.63 4.49 1ihqA9 HIS 23 HB2 0.04 0.17 0.24 -0.04 3.26 3.68 1ihqA9 HIS 23 HB3 0.02 -0.02 0.03 -0.04 3.20 3.18 1ihqA9 HIS 23 HD2 0.07 0.03 -0.01 -0.04 6.97 7.01 1ihqA9 HIS 23 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 1ihqA9 LEU 24 H 0.10 0.81 0.05 -0.55 8.37 8.80 1ihqA9 LEU 24 HA 0.03 0.06 0.63 -0.75 4.35 4.32 1ihqA9 LEU 24 HB2 0.04 0.14 0.19 -0.04 1.64 1.97 1ihqA9 LEU 24 HB3 0.02 -0.05 0.07 -0.04 1.64 1.64 1ihqA9 LEU 24 HG 0.03 -0.03 0.04 -0.04 1.64 1.64 1ihqA9 LEU 24 HD13 0.09 0.04 -0.06 -0.04 0.93 0.95 1ihqA9 LEU 24 HD23 0.03 -0.00 -0.00 -0.04 0.89 0.88 1ihqA9 GLU 25 H 0.03 0.60 -0.07 -0.55 8.60 8.62 1ihqA9 GLU 25 HA -0.01 0.01 0.46 -0.75 4.29 3.99 1ihqA9 GLU 25 HB2 0.04 0.03 0.18 -0.04 2.09 2.30 1ihqA9 GLU 25 HB3 0.01 -0.02 0.28 -0.04 1.99 2.22 1ihqA9 GLU 25 HG2 -0.07 -0.00 -0.28 -0.04 2.34 1.94 1ihqA9 GLU 25 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.30 1ihqA9 ASN 26 H -0.15 0.48 -0.30 -0.55 8.53 8.02 1ihqA9 ASN 26 HA -0.17 0.04 0.49 -0.75 4.76 4.36 1ihqA9 ASN 26 HB2 -0.25 0.12 0.15 -0.04 2.88 2.86 1ihqA9 ASN 26 HB3 -0.23 -0.07 0.05 -0.04 2.79 2.50 1ihqA9 ASN 26 HD21 -0.40 -0.04 0.03 -0.04 7.03 6.57 1ihqA9 ASN 26 HD22 -1.49 -0.10 0.04 -0.04 7.74 6.15 1ihqA9 GLU 27 H -0.08 0.28 -0.44 -0.55 8.60 7.82 1ihqA9 GLU 27 HA -0.07 0.03 0.42 -0.75 4.29 3.93 1ihqA9 GLU 27 HB2 -0.04 0.16 0.22 -0.04 2.09 2.39 1ihqA9 GLU 27 HB3 -0.01 -0.05 0.32 -0.04 1.99 2.20 1ihqA9 GLU 27 HG2 0.00 -0.04 -0.01 -0.04 2.34 2.25 1ihqA9 GLU 27 HG3 -0.02 -0.04 -0.26 -0.04 2.34 1.98 1ihqA9 VAL 28 H -0.03 0.87 0.00 -0.55 8.24 8.54 1ihqA9 VAL 28 HA -0.02 -0.00 0.46 -0.75 4.13 3.81 1ihqA9 VAL 28 HB -0.01 -0.07 0.08 -0.04 2.12 2.09 1ihqA9 VAL 28 HG13 -0.00 -0.04 0.09 -0.04 0.97 0.97 1ihqA9 VAL 28 HG23 -0.02 0.05 0.10 -0.04 0.95 1.04 1ihqA9 ALA 29 H -0.04 0.55 -0.12 -0.55 8.40 8.24 1ihqA9 ALA 29 HA -0.03 -0.01 0.35 -0.75 4.34 3.89 1ihqA9 ALA 29 HB3 -0.05 0.02 0.14 -0.04 1.41 1.47 1ihqA9 ARG 30 H -0.05 0.60 -0.21 -0.55 8.46 8.25 1ihqA9 ARG 30 HA -0.03 0.01 0.40 -0.75 4.34 3.96 1ihqA9 ARG 30 HB2 -0.06 0.20 0.18 -0.04 1.90 2.18 1ihqA9 ARG 30 HB3 -0.04 0.04 0.02 -0.04 1.80 1.77 1ihqA9 ARG 30 HG2 -0.03 -0.03 0.09 -0.04 1.67 1.66 1ihqA9 ARG 30 HG3 -0.04 -0.03 0.07 -0.04 1.67 1.63 1ihqA9 ARG 30 HD2 -0.06 0.01 0.02 -0.04 3.22 3.15 1ihqA9 ARG 30 HD3 -0.04 -0.01 0.01 -0.04 3.22 3.14 1ihqA9 LEU 31 H -0.03 0.33 -0.49 -0.55 8.37 7.63 1ihqA9 LEU 31 HA -0.02 0.01 0.62 -0.75 4.35 4.21 1ihqA9 LEU 31 HB2 -0.02 0.26 0.18 -0.04 1.64 2.02 1ihqA9 LEU 31 HB3 -0.01 -0.07 0.32 -0.04 1.64 1.84 1ihqA9 LEU 31 HG -0.01 -0.04 -0.03 -0.04 1.64 1.52 1ihqA9 LEU 31 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.91 1ihqA9 LEU 31 HD23 -0.01 -0.01 -0.03 -0.04 0.89 0.81 1ihqA9 LYS 32 H -0.02 0.74 0.22 -0.55 8.42 8.81 1ihqA9 LYS 32 HA -0.01 -0.06 0.36 -0.75 4.32 3.86 1ihqA9 LYS 32 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.87 1ihqA9 LYS 32 HB3 -0.01 -0.06 0.09 -0.04 1.79 1.77 1ihqA9 LYS 32 HG2 -0.02 0.29 0.07 -0.04 1.46 1.76 1ihqA9 LYS 32 HG3 -0.01 -0.04 -0.10 -0.04 1.46 1.27 1ihqA9 LYS 32 HD2 -0.02 -0.04 -0.88 -0.04 1.69 0.71 1ihqA9 LYS 32 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 1ihqA9 LYS 32 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1ihqA9 LYS 32 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.86 1ihqA9 LYS 33 H -0.02 0.32 -0.77 -0.55 8.42 7.40 1ihqA9 LYS 33 HA -0.01 0.04 0.56 -0.75 4.32 4.15 1ihqA9 LYS 33 HB2 -0.02 0.04 0.07 -0.04 1.87 1.93 1ihqA9 LYS 33 HB3 -0.02 0.00 0.12 -0.04 1.79 1.85 1ihqA9 LYS 33 HG2 -0.01 0.02 0.01 -0.04 1.46 1.43 1ihqA9 LYS 33 HG3 -0.01 -0.07 0.01 -0.04 1.46 1.35 1ihqA9 LYS 33 HD2 -0.02 -0.07 -0.03 -0.04 1.69 1.54 1ihqA9 LYS 33 HD3 -0.02 -0.02 -0.03 -0.04 1.68 1.57 1ihqA9 LYS 33 HE2 -0.01 0.12 -0.33 -0.04 2.99 2.72 1ihqA9 LYS 33 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.83 1ihqA9 LEU 34 H -0.02 0.44 -0.04 -0.55 8.37 8.20 1ihqA9 LEU 34 HA -0.01 0.01 0.52 -0.75 4.35 4.11 1ihqA9 LEU 34 HB2 -0.02 0.12 0.25 -0.04 1.64 1.95 1ihqA9 LEU 34 HB3 -0.01 -0.07 0.30 -0.04 1.64 1.82 1ihqA9 LEU 34 HG -0.01 -0.00 0.03 -0.04 1.64 1.62 1ihqA9 LEU 34 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1ihqA9 LEU 34 HD23 -0.01 -0.02 -0.08 -0.04 0.89 0.74 1ihqA9 VAL 35 H -0.01 0.88 0.16 -0.55 8.24 8.73 1ihqA9 VAL 35 HA -0.01 -0.03 0.32 -0.75 4.13 3.66 1ihqA9 VAL 35 HB -0.01 -0.11 0.01 -0.04 2.12 1.98 1ihqA9 VAL 35 HG13 -0.01 -0.04 -0.10 -0.04 0.97 0.79 1ihqA9 VAL 35 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.91 1ihqA9 GLY 36 H -0.01 0.32 -0.39 -0.55 8.43 7.80 1ihqA9 GLY 36 HA2 -0.01 0.01 0.30 -0.51 4.01 3.80 1ihqA9 GLY 36 HA3 -0.01 0.08 0.27 -0.51 4.01 3.84 1ihqA9 GLU 37 H -0.00 -0.15 -0.68 -0.55 8.60 7.22 1ihqA9 GLU 37 HA -0.00 0.19 0.61 -0.75 4.29 4.33 1ihqA9 GLU 37 HB2 -0.00 -0.02 -0.01 -0.04 2.09 2.01 1ihqA9 GLU 37 HB3 -0.00 -0.13 0.09 -0.04 1.99 1.91 1ihqA9 GLU 37 HG2 -0.00 0.17 0.04 -0.04 2.34 2.52 1ihqA9 GLU 37 HG3 -0.00 -0.05 0.05 -0.04 2.34 2.29 1ihqA9 ARG 38 H -0.00 0.07 0.04 -0.55 8.46 8.01 1ihqA9 ARG 38 HA -0.00 0.09 0.17 -0.75 4.34 3.84 1ihqA9 ARG 38 HB2 -0.00 0.35 -0.16 -0.04 1.90 2.04 1ihqA9 ARG 38 HB3 -0.00 -0.03 -0.08 -0.04 1.80 1.65 1ihqA9 ARG 38 HG2 -0.00 -0.05 0.05 -0.04 1.67 1.63 1ihqA9 ARG 38 HG3 -0.00 0.03 0.06 -0.04 1.67 1.72 1ihqA9 ARG 38 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1ihqA9 ARG 38 HD3 -0.00 0.04 -0.02 -0.04 3.22 3.20