============================================================================= 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 -0.804 8.067 -4.115 -99.200 -91.000 HIS 23 0.900 -9.221 3.682 -1.984 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihqA8 GLY 1 H -0.00 0.00 -0.17 -0.55 8.43 7.71 1ihqA8 GLY 1 HA2 -0.00 0.01 0.12 -0.51 4.01 3.62 1ihqA8 GLY 1 HA3 -0.00 -0.06 0.18 -0.51 4.01 3.62 1ihqA8 ALA 2 H -0.00 0.17 0.03 -0.55 8.40 8.05 1ihqA8 ALA 2 HA -0.00 0.07 0.40 -0.75 4.34 4.05 1ihqA8 ALA 2 HB3 -0.00 0.02 0.14 -0.04 1.41 1.53 1ihqA8 GLY 3 H -0.00 0.28 0.18 -0.55 8.43 8.35 1ihqA8 GLY 3 HA2 -0.00 0.04 0.36 -0.51 4.01 3.90 1ihqA8 GLY 3 HA3 -0.00 -0.04 0.43 -0.51 4.01 3.89 1ihqA8 SER 4 H -0.00 0.20 -0.08 -0.55 8.46 8.04 1ihqA8 SER 4 HA -0.00 0.13 0.40 -0.75 4.49 4.27 1ihqA8 SER 4 HB2 -0.00 0.17 0.47 -0.04 3.95 4.55 1ihqA8 SER 4 HB3 -0.00 -0.18 -0.19 -0.04 3.93 3.52 1ihqA8 SER 5 H -0.00 -0.20 0.06 -0.55 8.46 7.77 1ihqA8 SER 5 HA -0.00 0.25 0.69 -0.75 4.49 4.68 1ihqA8 SER 5 HB2 0.00 0.01 -0.22 -0.04 3.95 3.70 1ihqA8 SER 5 HB3 0.00 -0.05 0.02 -0.04 3.93 3.86 1ihqA8 SER 6 H -0.00 0.08 0.18 -0.55 8.46 8.17 1ihqA8 SER 6 HA -0.00 0.24 0.68 -0.75 4.49 4.66 1ihqA8 SER 6 HB2 0.00 0.08 -0.11 -0.04 3.95 3.88 1ihqA8 SER 6 HB3 0.00 -0.12 0.17 -0.04 3.93 3.94 1ihqA8 LEU 7 H -0.00 -0.01 0.11 -0.55 8.37 7.92 1ihqA8 LEU 7 HA -0.00 0.12 0.35 -0.75 4.35 4.06 1ihqA8 LEU 7 HB2 -0.00 -0.04 0.04 -0.04 1.64 1.60 1ihqA8 LEU 7 HB3 -0.00 0.06 0.02 -0.04 1.64 1.67 1ihqA8 LEU 7 HG -0.00 -0.01 0.07 -0.04 1.64 1.65 1ihqA8 LEU 7 HD13 -0.00 0.02 0.03 -0.04 0.93 0.94 1ihqA8 LEU 7 HD23 -0.00 0.04 -0.01 -0.04 0.89 0.87 1ihqA8 GLU 8 H -0.00 0.03 -0.46 -0.55 8.60 7.62 1ihqA8 GLU 8 HA -0.00 0.15 0.49 -0.75 4.29 4.18 1ihqA8 GLU 8 HB2 -0.00 -0.05 0.05 -0.04 2.09 2.05 1ihqA8 GLU 8 HB3 -0.00 0.08 -0.04 -0.04 1.99 1.98 1ihqA8 GLU 8 HG2 -0.00 -0.04 -0.02 -0.04 2.34 2.24 1ihqA8 GLU 8 HG3 -0.00 0.07 0.01 -0.04 2.34 2.38 1ihqA8 ALA 9 H -0.00 0.03 -0.02 -0.55 8.40 7.86 1ihqA8 ALA 9 HA -0.00 0.10 0.51 -0.75 4.34 4.20 1ihqA8 ALA 9 HB3 -0.00 0.01 0.14 -0.04 1.41 1.52 1ihqA8 VAL 10 H -0.00 1.00 0.05 -0.55 8.24 8.73 1ihqA8 VAL 10 HA 0.00 0.07 0.47 -0.75 4.13 3.92 1ihqA8 VAL 10 HB 0.00 0.04 -0.07 -0.04 2.12 2.05 1ihqA8 VAL 10 HG13 0.00 0.01 0.01 -0.04 0.97 0.95 1ihqA8 VAL 10 HG23 0.00 -0.07 -0.18 -0.04 0.95 0.66 1ihqA8 ARG 11 H -0.00 0.28 -0.53 -0.55 8.46 7.67 1ihqA8 ARG 11 HA -0.00 0.04 0.54 -0.75 4.34 4.16 1ihqA8 ARG 11 HB2 -0.00 0.01 0.18 -0.04 1.90 2.05 1ihqA8 ARG 11 HB3 -0.00 0.00 0.36 -0.04 1.80 2.12 1ihqA8 ARG 11 HG2 -0.01 0.01 -0.28 -0.04 1.67 1.35 1ihqA8 ARG 11 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.63 1ihqA8 ARG 11 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 1ihqA8 ARG 11 HD3 -0.00 -0.03 -0.02 -0.04 3.22 3.13 1ihqA8 ARG 12 H -0.00 0.49 -0.13 -0.55 8.46 8.27 1ihqA8 ARG 12 HA -0.00 0.08 0.59 -0.75 4.34 4.25 1ihqA8 ARG 12 HB2 -0.00 0.08 0.17 -0.04 1.90 2.10 1ihqA8 ARG 12 HB3 -0.00 0.06 0.13 -0.04 1.80 1.95 1ihqA8 ARG 12 HG2 -0.00 -0.07 0.13 -0.04 1.67 1.69 1ihqA8 ARG 12 HG3 -0.00 0.00 0.07 -0.04 1.67 1.70 1ihqA8 ARG 12 HD2 -0.00 -0.00 0.01 -0.04 3.22 3.18 1ihqA8 ARG 12 HD3 -0.00 -0.01 -0.05 -0.04 3.22 3.12 1ihqA8 LYS 13 H -0.00 0.39 -0.21 -0.55 8.42 8.04 1ihqA8 LYS 13 HA 0.00 0.08 0.60 -0.75 4.32 4.25 1ihqA8 LYS 13 HB2 0.00 0.27 0.20 -0.04 1.87 2.30 1ihqA8 LYS 13 HB3 0.00 0.00 0.00 -0.04 1.79 1.76 1ihqA8 LYS 13 HG2 0.00 -0.03 0.08 -0.04 1.46 1.47 1ihqA8 LYS 13 HG3 0.00 0.01 0.02 -0.04 1.46 1.45 1ihqA8 LYS 13 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 1ihqA8 LYS 13 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.62 1ihqA8 LYS 13 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.94 1ihqA8 LYS 13 HE3 0.00 -0.00 0.01 -0.04 2.99 2.96 1ihqA8 ILE 14 H 0.00 0.54 -0.15 -0.55 8.25 8.09 1ihqA8 ILE 14 HA 0.00 0.05 0.47 -0.75 4.18 3.94 1ihqA8 ILE 14 HB 0.00 0.17 0.21 -0.04 1.89 2.23 1ihqA8 ILE 14 HG12 0.01 -0.02 0.05 -0.04 1.49 1.48 1ihqA8 ILE 14 HG13 0.00 -0.01 0.01 -0.04 1.21 1.17 1ihqA8 ILE 14 HG23 -0.00 -0.01 0.13 -0.04 0.93 1.01 1ihqA8 ILE 14 HD13 0.00 -0.00 -0.15 -0.04 0.88 0.69 1ihqA8 ARG 15 H -0.01 0.51 -0.14 -0.55 8.46 8.26 1ihqA8 ARG 15 HA -0.02 0.05 0.41 -0.75 4.34 4.03 1ihqA8 ARG 15 HB2 -0.01 0.16 0.21 -0.04 1.90 2.22 1ihqA8 ARG 15 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 1ihqA8 ARG 15 HG2 -0.02 -0.01 -0.05 -0.04 1.67 1.55 1ihqA8 ARG 15 HG3 -0.03 -0.05 0.08 -0.04 1.67 1.63 1ihqA8 ARG 15 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 1ihqA8 ARG 15 HD3 -0.02 0.01 0.05 -0.04 3.22 3.22 1ihqA8 SER 16 H -0.00 0.44 -0.31 -0.55 8.46 8.04 1ihqA8 SER 16 HA 0.00 0.01 0.42 -0.75 4.49 4.17 1ihqA8 SER 16 HB2 0.00 -0.08 0.06 -0.04 3.95 3.90 1ihqA8 SER 16 HB3 0.00 0.09 0.21 -0.04 3.93 4.19 1ihqA8 LEU 17 H 0.01 0.73 -0.15 -0.55 8.37 8.41 1ihqA8 LEU 17 HA 0.02 -0.03 0.40 -0.75 4.35 3.99 1ihqA8 LEU 17 HB2 0.01 0.15 0.22 -0.04 1.64 1.98 1ihqA8 LEU 17 HB3 0.02 -0.07 0.04 -0.04 1.64 1.59 1ihqA8 LEU 17 HG 0.01 0.18 0.14 -0.04 1.64 1.92 1ihqA8 LEU 17 HD13 0.01 -0.03 -0.01 -0.04 0.93 0.85 1ihqA8 LEU 17 HD23 0.01 -0.03 0.03 -0.04 0.89 0.86 1ihqA8 GLN 18 H 0.01 0.45 -0.46 -0.55 8.47 7.92 1ihqA8 GLN 18 HA 0.05 -0.01 0.42 -0.75 4.36 4.06 1ihqA8 GLN 18 HB2 -0.02 0.20 0.21 -0.04 2.15 2.50 1ihqA8 GLN 18 HB3 -0.06 0.09 0.15 -0.04 2.02 2.16 1ihqA8 GLN 18 HG2 -0.04 -0.07 0.06 -0.04 2.40 2.30 1ihqA8 GLN 18 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 1ihqA8 GLN 18 HE21 -0.05 0.03 0.02 -0.04 6.97 6.93 1ihqA8 GLN 18 HE22 -0.08 -0.03 0.01 -0.04 7.69 7.55 1ihqA8 GLU 19 H 0.00 0.55 -0.03 -0.55 8.60 8.58 1ihqA8 GLU 19 HA -0.00 0.01 0.41 -0.75 4.29 3.95 1ihqA8 GLU 19 HB2 0.04 0.16 0.23 -0.04 2.09 2.47 1ihqA8 GLU 19 HB3 0.08 -0.05 0.03 -0.04 1.99 2.02 1ihqA8 GLU 19 HG2 -0.04 -0.05 0.06 -0.04 2.34 2.27 1ihqA8 GLU 19 HG3 -0.01 0.13 0.07 -0.04 2.34 2.49 1ihqA8 GLN 20 H 0.06 0.59 -0.08 -0.55 8.47 8.49 1ihqA8 GLN 20 HA 0.13 0.01 0.42 -0.75 4.36 4.16 1ihqA8 GLN 20 HB2 0.02 -0.01 0.09 -0.04 2.15 2.22 1ihqA8 GLN 20 HB3 0.04 0.12 0.16 -0.04 2.02 2.30 1ihqA8 GLN 20 HG2 0.04 0.04 -0.22 -0.04 2.40 2.21 1ihqA8 GLN 20 HG3 0.04 -0.09 0.02 -0.04 2.39 2.32 1ihqA8 GLN 20 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.91 1ihqA8 GLN 20 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1ihqA8 ASN 21 H 0.10 0.65 -0.20 -0.55 8.53 8.53 1ihqA8 ASN 21 HA 0.08 -0.01 0.41 -0.75 4.76 4.48 1ihqA8 ASN 21 HB2 0.15 0.24 0.32 -0.04 2.88 3.55 1ihqA8 ASN 21 HB3 0.17 -0.06 0.01 -0.04 2.79 2.87 1ihqA8 ASN 21 HD21 0.04 -0.03 -0.00 -0.04 7.03 7.00 1ihqA8 ASN 21 HD22 0.08 -0.01 0.01 -0.04 7.74 7.78 1ihqA8 TYR 22 H 0.32 0.62 -0.05 -0.55 8.29 8.63 1ihqA8 TYR 22 HA 0.00 0.00 0.51 -0.75 4.56 4.32 1ihqA8 TYR 22 HB2 0.00 0.18 0.21 -0.04 3.06 3.42 1ihqA8 TYR 22 HB3 -0.04 -0.03 0.02 -0.04 2.98 2.89 1ihqA8 TYR 22 HD2 -0.01 0.01 0.03 -0.04 7.15 7.14 1ihqA8 TYR 22 HE2 -0.01 -0.01 0.00 -0.04 6.85 6.80 1ihqA8 HIS 23 H 0.22 0.36 -0.39 -0.55 8.41 8.06 1ihqA8 HIS 23 HA 0.05 0.05 0.57 -0.75 4.63 4.56 1ihqA8 HIS 23 HB2 0.05 0.18 0.19 -0.04 3.26 3.64 1ihqA8 HIS 23 HB3 0.03 0.00 0.07 -0.04 3.20 3.26 1ihqA8 HIS 23 HD2 0.03 -0.00 -0.06 -0.04 6.97 6.89 1ihqA8 HIS 23 HE1 0.02 -0.00 0.00 -0.04 7.75 7.72 1ihqA8 LEU 24 H 0.12 0.80 0.09 -0.55 8.37 8.83 1ihqA8 LEU 24 HA 0.07 0.05 0.64 -0.75 4.35 4.36 1ihqA8 LEU 24 HB2 0.05 0.10 0.15 -0.04 1.64 1.90 1ihqA8 LEU 24 HB3 0.03 -0.05 0.09 -0.04 1.64 1.67 1ihqA8 LEU 24 HG 0.06 -0.00 0.03 -0.04 1.64 1.69 1ihqA8 LEU 24 HD13 0.03 -0.00 -0.06 -0.04 0.93 0.86 1ihqA8 LEU 24 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 1ihqA8 GLU 25 H 0.03 0.57 -0.07 -0.55 8.60 8.58 1ihqA8 GLU 25 HA -0.03 0.04 0.48 -0.75 4.29 4.02 1ihqA8 GLU 25 HB2 -0.07 0.01 0.12 -0.04 2.09 2.11 1ihqA8 GLU 25 HB3 -0.12 0.01 0.26 -0.04 1.99 2.09 1ihqA8 GLU 25 HG2 -0.15 0.01 -0.37 -0.04 2.34 1.79 1ihqA8 GLU 25 HG3 -0.11 -0.04 0.00 -0.04 2.34 2.16 1ihqA8 ASN 26 H -0.03 0.54 -0.16 -0.55 8.53 8.34 1ihqA8 ASN 26 HA -0.05 0.05 0.51 -0.75 4.76 4.51 1ihqA8 ASN 26 HB2 -0.04 0.10 0.14 -0.04 2.88 3.04 1ihqA8 ASN 26 HB3 -0.04 -0.06 0.07 -0.04 2.79 2.72 1ihqA8 ASN 26 HD21 -0.05 -0.03 0.04 -0.04 7.03 6.94 1ihqA8 ASN 26 HD22 0.03 -0.08 0.04 -0.04 7.74 7.69 1ihqA8 GLU 27 H 0.03 0.32 -0.39 -0.55 8.60 8.02 1ihqA8 GLU 27 HA 0.03 0.04 0.42 -0.75 4.29 4.03 1ihqA8 GLU 27 HB2 0.12 0.11 0.20 -0.04 2.09 2.47 1ihqA8 GLU 27 HB3 0.06 -0.06 0.33 -0.04 1.99 2.28 1ihqA8 GLU 27 HG2 0.03 -0.02 -0.17 -0.04 2.34 2.14 1ihqA8 GLU 27 HG3 0.04 -0.05 -0.04 -0.04 2.34 2.25 1ihqA8 VAL 28 H 0.01 0.80 0.00 -0.55 8.24 8.51 1ihqA8 VAL 28 HA 0.01 -0.00 0.41 -0.75 4.13 3.79 1ihqA8 VAL 28 HB 0.01 0.24 0.24 -0.04 2.12 2.56 1ihqA8 VAL 28 HG13 -0.01 0.01 -0.03 -0.04 0.97 0.90 1ihqA8 VAL 28 HG23 0.00 -0.03 0.06 -0.04 0.95 0.94 1ihqA8 ALA 29 H -0.01 0.46 -0.37 -0.55 8.40 7.93 1ihqA8 ALA 29 HA -0.01 0.00 0.42 -0.75 4.34 4.00 1ihqA8 ALA 29 HB3 -0.03 0.01 0.17 -0.04 1.41 1.51 1ihqA8 ARG 30 H -0.01 0.74 0.06 -0.55 8.46 8.69 1ihqA8 ARG 30 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 1ihqA8 ARG 30 HB2 -0.00 -0.07 0.12 -0.04 1.90 1.91 1ihqA8 ARG 30 HB3 -0.01 0.06 0.19 -0.04 1.80 2.01 1ihqA8 ARG 30 HG2 0.01 -0.04 0.06 -0.04 1.67 1.65 1ihqA8 ARG 30 HG3 0.01 0.28 -0.04 -0.04 1.67 1.87 1ihqA8 ARG 30 HD2 0.01 -0.05 -0.18 -0.04 3.22 2.96 1ihqA8 ARG 30 HD3 0.01 -0.04 -0.03 -0.04 3.22 3.11 1ihqA8 LEU 31 H 0.00 0.32 -0.92 -0.55 8.37 7.22 1ihqA8 LEU 31 HA 0.00 0.02 0.56 -0.75 4.35 4.18 1ihqA8 LEU 31 HB2 0.01 0.18 0.08 -0.04 1.64 1.87 1ihqA8 LEU 31 HB3 0.00 0.14 0.28 -0.04 1.64 2.02 1ihqA8 LEU 31 HG 0.00 -0.04 -0.07 -0.04 1.64 1.49 1ihqA8 LEU 31 HD13 0.00 -0.04 0.06 -0.04 0.93 0.91 1ihqA8 LEU 31 HD23 0.01 -0.01 -0.04 -0.04 0.89 0.81 1ihqA8 LYS 32 H -0.00 0.88 0.25 -0.55 8.42 8.99 1ihqA8 LYS 32 HA -0.00 -0.09 0.44 -0.75 4.32 3.92 1ihqA8 LYS 32 HB2 -0.01 0.11 0.19 -0.04 1.87 2.12 1ihqA8 LYS 32 HB3 -0.00 -0.07 0.11 -0.04 1.79 1.78 1ihqA8 LYS 32 HG2 -0.00 -0.08 0.08 -0.04 1.46 1.42 1ihqA8 LYS 32 HG3 -0.00 0.04 0.20 -0.04 1.46 1.66 1ihqA8 LYS 32 HD2 -0.01 0.09 -0.25 -0.04 1.69 1.48 1ihqA8 LYS 32 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1ihqA8 LYS 32 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.93 1ihqA8 LYS 32 HE3 -0.01 -0.05 -0.08 -0.04 2.99 2.81 1ihqA8 LYS 33 H -0.00 0.43 -0.49 -0.55 8.42 7.80 1ihqA8 LYS 33 HA -0.00 0.04 0.53 -0.75 4.32 4.14 1ihqA8 LYS 33 HB2 -0.01 -0.04 0.01 -0.04 1.87 1.79 1ihqA8 LYS 33 HB3 -0.00 0.08 0.04 -0.04 1.79 1.86 1ihqA8 LYS 33 HG2 -0.00 0.03 0.07 -0.04 1.46 1.51 1ihqA8 LYS 33 HG3 -0.01 -0.05 0.02 -0.04 1.46 1.38 1ihqA8 LYS 33 HD2 -0.00 -0.05 -0.02 -0.04 1.69 1.58 1ihqA8 LYS 33 HD3 -0.01 -0.03 -0.02 -0.04 1.68 1.58 1ihqA8 LYS 33 HE2 -0.00 0.09 -0.12 -0.04 2.99 2.91 1ihqA8 LYS 33 HE3 -0.00 0.04 -0.22 -0.04 2.99 2.76 1ihqA8 LEU 34 H -0.00 0.26 -0.20 -0.55 8.37 7.88 1ihqA8 LEU 34 HA 0.00 0.04 0.57 -0.75 4.35 4.20 1ihqA8 LEU 34 HB2 0.00 0.19 0.23 -0.04 1.64 2.02 1ihqA8 LEU 34 HB3 0.00 -0.06 0.26 -0.04 1.64 1.80 1ihqA8 LEU 34 HG 0.00 0.00 -0.00 -0.04 1.64 1.60 1ihqA8 LEU 34 HD13 0.00 -0.02 0.02 -0.04 0.93 0.90 1ihqA8 LEU 34 HD23 0.00 -0.03 -0.02 -0.04 0.89 0.81 1ihqA8 VAL 35 H 0.00 1.12 0.19 -0.55 8.24 9.00 1ihqA8 VAL 35 HA 0.00 0.03 0.38 -0.75 4.13 3.78 1ihqA8 VAL 35 HB 0.00 -0.14 0.05 -0.04 2.12 1.98 1ihqA8 VAL 35 HG13 0.00 0.00 -0.04 -0.04 0.97 0.89 1ihqA8 VAL 35 HG23 -0.00 -0.00 0.13 -0.04 0.95 1.04 1ihqA8 GLY 36 H -0.00 0.45 -0.15 -0.55 8.43 8.18 1ihqA8 GLY 36 HA2 -0.00 -0.00 0.29 -0.51 4.01 3.79 1ihqA8 GLY 36 HA3 -0.00 0.13 0.23 -0.51 4.01 3.86 1ihqA8 GLU 37 H -0.00 -0.22 -0.76 -0.55 8.60 7.08 1ihqA8 GLU 37 HA -0.00 0.24 0.96 -0.75 4.29 4.74 1ihqA8 GLU 37 HB2 0.00 0.13 -0.00 -0.04 2.09 2.17 1ihqA8 GLU 37 HB3 -0.00 -0.08 -0.04 -0.04 1.99 1.82 1ihqA8 GLU 37 HG2 0.00 -0.09 0.04 -0.04 2.34 2.25 1ihqA8 GLU 37 HG3 -0.00 -0.02 0.13 -0.04 2.34 2.41 1ihqA8 ARG 38 H -0.00 -0.06 -0.08 -0.55 8.46 7.77 1ihqA8 ARG 38 HA -0.00 0.07 0.12 -0.75 4.34 3.77 1ihqA8 ARG 38 HB2 -0.00 -0.03 0.08 -0.04 1.90 1.91 1ihqA8 ARG 38 HB3 -0.00 0.05 0.01 -0.04 1.80 1.81 1ihqA8 ARG 38 HG2 -0.00 0.03 0.04 -0.04 1.67 1.70 1ihqA8 ARG 38 HG3 -0.00 -0.01 0.03 -0.04 1.67 1.65 1ihqA8 ARG 38 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.18 1ihqA8 ARG 38 HD3 -0.00 0.00 0.02 -0.04 3.22 3.20