============================================================================= 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 -0.032 7.845 -4.292 -99.200 -91.000 HIS 23 0.900 -7.224 3.870 -4.071 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihqA3 GLY 1 H 0.00 0.00 0.01 -0.55 8.43 7.89 1ihqA3 GLY 1 HA2 0.00 -0.05 0.19 -0.51 4.01 3.65 1ihqA3 GLY 1 HA3 0.00 -0.04 0.21 -0.51 4.01 3.67 1ihqA3 ALA 2 H -0.00 0.34 0.19 -0.55 8.40 8.39 1ihqA3 ALA 2 HA 0.00 0.08 0.35 -0.75 4.34 4.01 1ihqA3 ALA 2 HB3 0.00 -0.00 -0.11 -0.04 1.41 1.26 1ihqA3 GLY 3 H -0.00 0.18 0.05 -0.55 8.43 8.11 1ihqA3 GLY 3 HA2 -0.00 0.03 0.42 -0.51 4.01 3.94 1ihqA3 GLY 3 HA3 -0.00 0.10 0.43 -0.51 4.01 4.03 1ihqA3 SER 4 H -0.00 0.28 0.11 -0.55 8.46 8.31 1ihqA3 SER 4 HA -0.00 0.03 0.37 -0.75 4.49 4.13 1ihqA3 SER 4 HB2 -0.00 -0.06 -0.42 -0.04 3.95 3.43 1ihqA3 SER 4 HB3 -0.00 -0.06 -0.16 -0.04 3.93 3.67 1ihqA3 SER 5 H -0.00 0.12 0.10 -0.55 8.46 8.13 1ihqA3 SER 5 HA -0.00 0.11 0.38 -0.75 4.49 4.22 1ihqA3 SER 5 HB2 -0.00 0.05 0.09 -0.04 3.95 4.04 1ihqA3 SER 5 HB3 -0.00 0.07 0.15 -0.04 3.93 4.11 1ihqA3 SER 6 H -0.00 0.08 0.06 -0.55 8.46 8.06 1ihqA3 SER 6 HA 0.00 0.01 0.44 -0.75 4.49 4.19 1ihqA3 SER 6 HB2 0.00 -0.01 0.23 -0.04 3.95 4.12 1ihqA3 SER 6 HB3 0.00 -0.05 0.09 -0.04 3.93 3.93 1ihqA3 LEU 7 H 0.00 0.17 0.18 -0.55 8.37 8.18 1ihqA3 LEU 7 HA 0.00 0.21 0.57 -0.75 4.35 4.38 1ihqA3 LEU 7 HB2 0.00 0.02 0.11 -0.04 1.64 1.73 1ihqA3 LEU 7 HB3 0.00 0.01 0.10 -0.04 1.64 1.71 1ihqA3 LEU 7 HG 0.00 0.01 -0.02 -0.04 1.64 1.58 1ihqA3 LEU 7 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 1ihqA3 LEU 7 HD23 0.00 0.02 0.00 -0.04 0.89 0.87 1ihqA3 GLU 8 H 0.00 0.04 0.05 -0.55 8.60 8.15 1ihqA3 GLU 8 HA 0.00 0.19 0.54 -0.75 4.29 4.27 1ihqA3 GLU 8 HB2 0.00 -0.01 0.08 -0.04 2.09 2.12 1ihqA3 GLU 8 HB3 0.00 0.10 0.04 -0.04 1.99 2.09 1ihqA3 GLU 8 HG2 0.00 -0.09 0.03 -0.04 2.34 2.23 1ihqA3 GLU 8 HG3 0.00 0.03 0.07 -0.04 2.34 2.40 1ihqA3 ALA 9 H 0.00 0.01 -0.15 -0.55 8.40 7.71 1ihqA3 ALA 9 HA 0.00 0.12 0.44 -0.75 4.34 4.15 1ihqA3 ALA 9 HB3 0.00 0.07 0.06 -0.04 1.41 1.50 1ihqA3 VAL 10 H -0.00 0.40 -0.23 -0.55 8.24 7.85 1ihqA3 VAL 10 HA -0.00 0.07 0.52 -0.75 4.13 3.96 1ihqA3 VAL 10 HB -0.00 0.08 0.19 -0.04 2.12 2.34 1ihqA3 VAL 10 HG13 -0.00 -0.03 -0.03 -0.04 0.97 0.87 1ihqA3 VAL 10 HG23 -0.00 -0.06 0.10 -0.04 0.95 0.95 1ihqA3 ARG 11 H 0.00 0.17 -0.61 -0.55 8.46 7.47 1ihqA3 ARG 11 HA 0.00 0.04 0.50 -0.75 4.34 4.13 1ihqA3 ARG 11 HB2 0.00 0.06 0.19 -0.04 1.90 2.11 1ihqA3 ARG 11 HB3 0.00 -0.03 0.34 -0.04 1.80 2.07 1ihqA3 ARG 11 HG2 0.00 0.01 -0.31 -0.04 1.67 1.33 1ihqA3 ARG 11 HG3 0.00 -0.05 0.06 -0.04 1.67 1.64 1ihqA3 ARG 11 HD2 0.00 -0.02 -0.00 -0.04 3.22 3.16 1ihqA3 ARG 11 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 1ihqA3 ARG 12 H 0.00 0.48 -0.18 -0.55 8.46 8.20 1ihqA3 ARG 12 HA 0.00 0.08 0.57 -0.75 4.34 4.24 1ihqA3 ARG 12 HB2 0.00 0.03 0.12 -0.04 1.90 2.02 1ihqA3 ARG 12 HB3 0.00 0.09 0.12 -0.04 1.80 1.97 1ihqA3 ARG 12 HG2 0.00 -0.07 0.13 -0.04 1.67 1.69 1ihqA3 ARG 12 HG3 0.00 0.00 0.04 -0.04 1.67 1.67 1ihqA3 ARG 12 HD2 0.00 -0.00 -0.03 -0.04 3.22 3.15 1ihqA3 ARG 12 HD3 0.00 0.01 -0.20 -0.04 3.22 2.99 1ihqA3 LYS 13 H -0.00 0.36 -0.25 -0.55 8.42 7.97 1ihqA3 LYS 13 HA -0.00 0.08 0.56 -0.75 4.32 4.20 1ihqA3 LYS 13 HB2 -0.00 0.30 0.20 -0.04 1.87 2.32 1ihqA3 LYS 13 HB3 -0.00 0.02 0.04 -0.04 1.79 1.81 1ihqA3 LYS 13 HG2 -0.00 0.00 0.00 -0.04 1.46 1.42 1ihqA3 LYS 13 HG3 -0.00 -0.04 0.07 -0.04 1.46 1.44 1ihqA3 LYS 13 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.63 1ihqA3 LYS 13 HD3 0.00 -0.03 -0.05 -0.04 1.68 1.56 1ihqA3 LYS 13 HE2 0.00 -0.03 -0.03 -0.04 2.99 2.90 1ihqA3 LYS 13 HE3 0.00 0.05 -0.04 -0.04 2.99 2.97 1ihqA3 ILE 14 H -0.00 0.59 -0.15 -0.55 8.25 8.14 1ihqA3 ILE 14 HA -0.00 0.05 0.49 -0.75 4.18 3.96 1ihqA3 ILE 14 HB -0.00 0.15 0.19 -0.04 1.89 2.19 1ihqA3 ILE 14 HG12 -0.00 -0.03 0.06 -0.04 1.49 1.48 1ihqA3 ILE 14 HG13 0.00 -0.01 0.02 -0.04 1.21 1.18 1ihqA3 ILE 14 HG23 0.00 -0.01 0.16 -0.04 0.93 1.04 1ihqA3 ILE 14 HD13 0.01 -0.02 -0.16 -0.04 0.88 0.67 1ihqA3 ARG 15 H -0.00 0.53 -0.09 -0.55 8.46 8.35 1ihqA3 ARG 15 HA 0.00 0.04 0.42 -0.75 4.34 4.05 1ihqA3 ARG 15 HB2 -0.00 0.36 0.26 -0.04 1.90 2.49 1ihqA3 ARG 15 HB3 -0.00 0.01 -0.01 -0.04 1.80 1.75 1ihqA3 ARG 15 HG2 -0.00 -0.01 0.03 -0.04 1.67 1.65 1ihqA3 ARG 15 HG3 0.00 -0.04 0.09 -0.04 1.67 1.67 1ihqA3 ARG 15 HD2 0.00 -0.02 0.03 -0.04 3.22 3.19 1ihqA3 ARG 15 HD3 0.00 0.02 0.08 -0.04 3.22 3.29 1ihqA3 SER 16 H -0.00 0.44 -0.35 -0.55 8.46 8.00 1ihqA3 SER 16 HA -0.01 0.01 0.43 -0.75 4.49 4.16 1ihqA3 SER 16 HB2 -0.00 0.07 0.20 -0.04 3.95 4.17 1ihqA3 SER 16 HB3 -0.00 0.02 0.23 -0.04 3.93 4.14 1ihqA3 LEU 17 H -0.01 0.63 -0.26 -0.55 8.37 8.18 1ihqA3 LEU 17 HA -0.02 -0.01 0.45 -0.75 4.35 4.02 1ihqA3 LEU 17 HB2 -0.01 0.10 0.25 -0.04 1.64 1.94 1ihqA3 LEU 17 HB3 -0.02 -0.09 0.05 -0.04 1.64 1.54 1ihqA3 LEU 17 HG -0.01 0.00 0.14 -0.04 1.64 1.73 1ihqA3 LEU 17 HD13 -0.01 -0.07 -0.08 -0.04 0.93 0.73 1ihqA3 LEU 17 HD23 -0.01 -0.03 0.02 -0.04 0.89 0.83 1ihqA3 GLN 18 H -0.01 0.64 -0.21 -0.55 8.47 8.34 1ihqA3 GLN 18 HA -0.00 -0.00 0.41 -0.75 4.36 4.01 1ihqA3 GLN 18 HB2 0.02 0.21 0.20 -0.04 2.15 2.54 1ihqA3 GLN 18 HB3 0.04 0.06 0.13 -0.04 2.02 2.21 1ihqA3 GLN 18 HG2 0.14 -0.07 0.07 -0.04 2.40 2.51 1ihqA3 GLN 18 HG3 0.06 -0.01 0.04 -0.04 2.39 2.44 1ihqA3 GLN 18 HE21 0.04 0.01 0.00 -0.04 6.97 6.98 1ihqA3 GLN 18 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.67 1ihqA3 GLU 19 H -0.04 0.59 -0.11 -0.55 8.60 8.48 1ihqA3 GLU 19 HA -0.17 0.01 0.42 -0.75 4.29 3.80 1ihqA3 GLU 19 HB2 -0.12 0.15 0.20 -0.04 2.09 2.28 1ihqA3 GLU 19 HB3 -0.41 -0.04 0.01 -0.04 1.99 1.51 1ihqA3 GLU 19 HG2 -0.11 -0.05 0.06 -0.04 2.34 2.20 1ihqA3 GLU 19 HG3 -0.05 0.11 0.08 -0.04 2.34 2.43 1ihqA3 GLN 20 H -0.09 0.54 -0.21 -0.55 8.47 8.17 1ihqA3 GLN 20 HA -0.01 0.01 0.49 -0.75 4.36 4.09 1ihqA3 GLN 20 HB2 0.01 -0.00 0.11 -0.04 2.15 2.22 1ihqA3 GLN 20 HB3 -0.02 0.12 0.20 -0.04 2.02 2.28 1ihqA3 GLN 20 HG2 0.00 0.03 -0.19 -0.04 2.40 2.20 1ihqA3 GLN 20 HG3 0.03 -0.10 0.08 -0.04 2.39 2.37 1ihqA3 GLN 20 HE21 0.01 -0.01 -0.02 -0.04 6.97 6.90 1ihqA3 GLN 20 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.65 1ihqA3 ASN 21 H -0.05 0.60 -0.21 -0.55 8.53 8.33 1ihqA3 ASN 21 HA -0.05 0.01 0.44 -0.75 4.76 4.41 1ihqA3 ASN 21 HB2 -0.10 0.22 0.31 -0.04 2.88 3.27 1ihqA3 ASN 21 HB3 -0.25 -0.06 0.00 -0.04 2.79 2.44 1ihqA3 ASN 21 HD21 -0.04 0.94 0.01 -0.04 7.03 7.91 1ihqA3 ASN 21 HD22 -0.04 -0.10 -0.06 -0.04 7.74 7.50 1ihqA3 TYR 22 H 0.07 0.57 -0.04 -0.55 8.29 8.34 1ihqA3 TYR 22 HA 0.02 0.05 0.55 -0.75 4.56 4.42 1ihqA3 TYR 22 HB2 -0.08 0.15 0.19 -0.04 3.06 3.27 1ihqA3 TYR 22 HB3 0.05 -0.02 0.03 -0.04 2.98 3.00 1ihqA3 TYR 22 HD2 -0.02 0.07 0.02 -0.04 7.15 7.19 1ihqA3 TYR 22 HE2 -0.01 -0.01 -0.00 -0.04 6.85 6.79 1ihqA3 HIS 23 H 0.10 0.35 -0.33 -0.55 8.41 7.99 1ihqA3 HIS 23 HA 0.06 0.08 0.61 -0.75 4.63 4.62 1ihqA3 HIS 23 HB2 0.04 0.01 0.24 -0.04 3.26 3.50 1ihqA3 HIS 23 HB3 0.03 -0.05 0.05 -0.04 3.20 3.18 1ihqA3 HIS 23 HD2 0.07 -0.08 -0.16 -0.04 6.97 6.75 1ihqA3 HIS 23 HE1 0.02 -0.03 -0.03 -0.04 7.75 7.66 1ihqA3 LEU 24 H 0.09 0.83 0.02 -0.55 8.37 8.77 1ihqA3 LEU 24 HA 0.05 0.06 0.63 -0.75 4.35 4.34 1ihqA3 LEU 24 HB2 0.03 0.34 0.23 -0.04 1.64 2.20 1ihqA3 LEU 24 HB3 0.01 -0.03 0.04 -0.04 1.64 1.62 1ihqA3 LEU 24 HG 0.04 -0.03 0.02 -0.04 1.64 1.63 1ihqA3 LEU 24 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 1ihqA3 LEU 24 HD23 0.02 -0.02 0.05 -0.04 0.89 0.89 1ihqA3 GLU 25 H 0.04 0.36 -0.27 -0.55 8.60 8.18 1ihqA3 GLU 25 HA -0.00 0.06 0.56 -0.75 4.29 4.16 1ihqA3 GLU 25 HB2 -0.07 0.08 0.17 -0.04 2.09 2.23 1ihqA3 GLU 25 HB3 -0.02 -0.03 0.26 -0.04 1.99 2.16 1ihqA3 GLU 25 HG2 0.01 -0.01 -0.25 -0.04 2.34 2.05 1ihqA3 GLU 25 HG3 -0.02 -0.04 0.06 -0.04 2.34 2.30 1ihqA3 ASN 26 H 0.09 0.47 -0.20 -0.55 8.53 8.35 1ihqA3 ASN 26 HA 0.05 0.06 0.51 -0.75 4.76 4.63 1ihqA3 ASN 26 HB2 0.10 0.15 0.21 -0.04 2.88 3.30 1ihqA3 ASN 26 HB3 0.05 -0.05 0.04 -0.04 2.79 2.79 1ihqA3 ASN 26 HD21 0.20 0.10 0.07 -0.04 7.03 7.35 1ihqA3 ASN 26 HD22 0.20 -0.11 0.06 -0.04 7.74 7.84 1ihqA3 GLU 27 H 0.05 0.29 -0.40 -0.55 8.60 8.00 1ihqA3 GLU 27 HA 0.02 0.07 0.47 -0.75 4.29 4.09 1ihqA3 GLU 27 HB2 0.03 0.13 0.19 -0.04 2.09 2.40 1ihqA3 GLU 27 HB3 0.03 -0.05 0.25 -0.04 1.99 2.19 1ihqA3 GLU 27 HG2 0.01 -0.02 -0.19 -0.04 2.34 2.10 1ihqA3 GLU 27 HG3 0.01 -0.04 0.02 -0.04 2.34 2.29 1ihqA3 VAL 28 H 0.02 0.60 -0.14 -0.55 8.24 8.18 1ihqA3 VAL 28 HA 0.01 0.02 0.44 -0.75 4.13 3.85 1ihqA3 VAL 28 HB 0.01 0.20 0.24 -0.04 2.12 2.53 1ihqA3 VAL 28 HG13 0.01 0.01 0.09 -0.04 0.97 1.04 1ihqA3 VAL 28 HG23 0.00 -0.02 0.04 -0.04 0.95 0.93 1ihqA3 ALA 29 H 0.02 0.52 -0.20 -0.55 8.40 8.19 1ihqA3 ALA 29 HA 0.01 0.01 0.37 -0.75 4.34 3.97 1ihqA3 ALA 29 HB3 0.02 0.04 0.13 -0.04 1.41 1.55 1ihqA3 ARG 30 H 0.02 0.54 -0.28 -0.55 8.46 8.18 1ihqA3 ARG 30 HA 0.01 0.01 0.39 -0.75 4.34 4.00 1ihqA3 ARG 30 HB2 0.01 0.15 0.19 -0.04 1.90 2.21 1ihqA3 ARG 30 HB3 0.01 0.07 0.09 -0.04 1.80 1.93 1ihqA3 ARG 30 HG2 0.00 -0.05 0.14 -0.04 1.67 1.72 1ihqA3 ARG 30 HG3 0.01 -0.03 0.06 -0.04 1.67 1.67 1ihqA3 ARG 30 HD2 0.00 -0.01 0.01 -0.04 3.22 3.18 1ihqA3 ARG 30 HD3 0.00 0.01 -0.04 -0.04 3.22 3.15 1ihqA3 LEU 31 H 0.01 0.34 -0.54 -0.55 8.37 7.63 1ihqA3 LEU 31 HA 0.00 0.00 0.57 -0.75 4.35 4.17 1ihqA3 LEU 31 HB2 0.01 0.22 0.16 -0.04 1.64 1.99 1ihqA3 LEU 31 HB3 0.01 0.03 0.28 -0.04 1.64 1.91 1ihqA3 LEU 31 HG 0.00 -0.01 -0.06 -0.04 1.64 1.53 1ihqA3 LEU 31 HD13 0.00 -0.03 0.05 -0.04 0.93 0.91 1ihqA3 LEU 31 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1ihqA3 LYS 32 H 0.01 0.83 0.19 -0.55 8.42 8.90 1ihqA3 LYS 32 HA 0.00 0.00 0.34 -0.75 4.32 3.91 1ihqA3 LYS 32 HB2 0.00 0.01 0.07 -0.04 1.87 1.92 1ihqA3 LYS 32 HB3 0.00 -0.06 0.11 -0.04 1.79 1.79 1ihqA3 LYS 32 HG2 0.01 0.23 0.26 -0.04 1.46 1.91 1ihqA3 LYS 32 HG3 0.00 0.01 -0.06 -0.04 1.46 1.37 1ihqA3 LYS 32 HD2 0.00 -0.07 -0.03 -0.04 1.69 1.55 1ihqA3 LYS 32 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 1ihqA3 LYS 32 HE2 0.00 0.17 -0.15 -0.04 2.99 2.97 1ihqA3 LYS 32 HE3 0.00 -0.09 -0.22 -0.04 2.99 2.64 1ihqA3 LYS 33 H 0.01 0.25 -0.79 -0.55 8.42 7.33 1ihqA3 LYS 33 HA 0.00 0.06 0.56 -0.75 4.32 4.19 1ihqA3 LYS 33 HB2 0.01 0.04 0.06 -0.04 1.87 1.93 1ihqA3 LYS 33 HB3 0.01 0.03 0.12 -0.04 1.79 1.91 1ihqA3 LYS 33 HG2 0.00 -0.02 -0.10 -0.04 1.46 1.31 1ihqA3 LYS 33 HG3 0.00 -0.01 0.05 -0.04 1.46 1.47 1ihqA3 LYS 33 HD2 0.01 -0.00 -0.04 -0.04 1.69 1.62 1ihqA3 LYS 33 HD3 0.01 -0.05 -0.02 -0.04 1.68 1.58 1ihqA3 LYS 33 HE2 0.00 -0.02 0.01 -0.04 2.99 2.94 1ihqA3 LYS 33 HE3 0.00 0.04 0.00 -0.04 2.99 3.00 1ihqA3 LEU 34 H 0.00 0.53 0.02 -0.55 8.37 8.37 1ihqA3 LEU 34 HA 0.00 -0.01 0.48 -0.75 4.35 4.07 1ihqA3 LEU 34 HB2 0.00 0.22 0.27 -0.04 1.64 2.09 1ihqA3 LEU 34 HB3 0.00 -0.06 0.21 -0.04 1.64 1.75 1ihqA3 LEU 34 HG 0.00 -0.07 0.03 -0.04 1.64 1.56 1ihqA3 LEU 34 HD13 0.00 -0.01 -0.07 -0.04 0.93 0.81 1ihqA3 LEU 34 HD23 0.00 -0.01 0.04 -0.04 0.89 0.88 1ihqA3 VAL 35 H 0.00 0.95 0.11 -0.55 8.24 8.75 1ihqA3 VAL 35 HA 0.00 -0.07 0.34 -0.75 4.13 3.65 1ihqA3 VAL 35 HB 0.00 -0.11 -0.07 -0.04 2.12 1.91 1ihqA3 VAL 35 HG13 0.00 -0.07 -0.13 -0.04 0.97 0.74 1ihqA3 VAL 35 HG23 0.00 0.04 -0.09 -0.04 0.95 0.86 1ihqA3 GLY 36 H 0.00 0.36 -0.44 -0.55 8.43 7.80 1ihqA3 GLY 36 HA2 0.00 0.04 0.37 -0.51 4.01 3.91 1ihqA3 GLY 36 HA3 0.00 0.02 0.38 -0.51 4.01 3.90 1ihqA3 GLU 37 H 0.00 0.78 -0.09 -0.55 8.60 8.74 1ihqA3 GLU 37 HA 0.00 0.00 0.31 -0.75 4.29 3.84 1ihqA3 GLU 37 HB2 0.00 0.14 0.09 -0.04 2.09 2.28 1ihqA3 GLU 37 HB3 0.00 -0.14 0.09 -0.04 1.99 1.91 1ihqA3 GLU 37 HG2 0.00 0.06 0.09 -0.04 2.34 2.45 1ihqA3 GLU 37 HG3 0.00 -0.03 0.07 -0.04 2.34 2.34 1ihqA3 ARG 38 H 0.00 0.04 0.03 -0.55 8.46 7.99 1ihqA3 ARG 38 HA 0.00 0.01 0.19 -0.75 4.34 3.78 1ihqA3 ARG 38 HB2 0.00 -0.04 -0.06 -0.04 1.90 1.77 1ihqA3 ARG 38 HB3 0.00 0.12 -0.29 -0.04 1.80 1.59 1ihqA3 ARG 38 HG2 0.00 -0.02 -0.02 -0.04 1.67 1.60 1ihqA3 ARG 38 HG3 0.00 0.04 0.04 -0.04 1.67 1.72 1ihqA3 ARG 38 HD2 0.00 -0.02 0.04 -0.04 3.22 3.19 1ihqA3 ARG 38 HD3 0.00 -0.02 0.00 -0.04 3.22 3.17