============================================================================= 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 -0.516 7.817 -4.539 -99.200 -91.000 HIS 23 0.900 -7.944 4.041 -3.390 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihqA7 GLY 1 H -0.00 0.00 0.02 -0.55 8.43 7.90 1ihqA7 GLY 1 HA2 0.00 0.06 0.07 -0.51 4.01 3.63 1ihqA7 GLY 1 HA3 0.00 -0.17 0.08 -0.51 4.01 3.42 1ihqA7 ALA 2 H 0.00 0.11 0.06 -0.55 8.40 8.02 1ihqA7 ALA 2 HA 0.00 0.15 0.36 -0.75 4.34 4.09 1ihqA7 ALA 2 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 1ihqA7 GLY 3 H 0.00 -0.22 -0.02 -0.55 8.43 7.64 1ihqA7 GLY 3 HA2 -0.00 -0.10 0.09 -0.51 4.01 3.49 1ihqA7 GLY 3 HA3 -0.00 0.33 0.75 -0.51 4.01 4.59 1ihqA7 SER 4 H -0.00 -0.16 0.12 -0.55 8.46 7.88 1ihqA7 SER 4 HA -0.00 0.22 0.45 -0.75 4.49 4.40 1ihqA7 SER 4 HB2 -0.00 0.02 0.17 -0.04 3.95 4.10 1ihqA7 SER 4 HB3 -0.00 -0.30 0.25 -0.04 3.93 3.84 1ihqA7 SER 5 H -0.00 -0.35 0.14 -0.55 8.46 7.71 1ihqA7 SER 5 HA -0.00 0.38 0.86 -0.75 4.49 4.97 1ihqA7 SER 5 HB2 -0.00 -0.09 0.01 -0.04 3.95 3.83 1ihqA7 SER 5 HB3 -0.00 0.03 -0.04 -0.04 3.93 3.88 1ihqA7 SER 6 H -0.00 -0.04 0.21 -0.55 8.46 8.09 1ihqA7 SER 6 HA -0.00 0.30 0.74 -0.75 4.49 4.78 1ihqA7 SER 6 HB2 -0.00 0.06 -0.07 -0.04 3.95 3.90 1ihqA7 SER 6 HB3 -0.00 -0.09 0.15 -0.04 3.93 3.95 1ihqA7 LEU 7 H -0.00 -0.07 0.15 -0.55 8.37 7.90 1ihqA7 LEU 7 HA -0.00 0.15 0.38 -0.75 4.35 4.12 1ihqA7 LEU 7 HB2 -0.00 -0.23 0.21 -0.04 1.64 1.58 1ihqA7 LEU 7 HB3 -0.00 0.10 -0.06 -0.04 1.64 1.64 1ihqA7 LEU 7 HG 0.00 -0.06 0.08 -0.04 1.64 1.62 1ihqA7 LEU 7 HD13 0.00 0.05 0.08 -0.04 0.93 1.02 1ihqA7 LEU 7 HD23 0.00 0.02 0.09 -0.04 0.89 0.96 1ihqA7 GLU 8 H -0.00 0.04 -0.50 -0.55 8.60 7.60 1ihqA7 GLU 8 HA -0.00 0.20 0.48 -0.75 4.29 4.21 1ihqA7 GLU 8 HB2 -0.00 -0.02 -0.01 -0.04 2.09 2.02 1ihqA7 GLU 8 HB3 -0.00 0.09 -0.04 -0.04 1.99 1.99 1ihqA7 GLU 8 HG2 -0.00 -0.12 -0.13 -0.04 2.34 2.05 1ihqA7 GLU 8 HG3 -0.00 0.11 -0.06 -0.04 2.34 2.35 1ihqA7 ALA 9 H -0.00 0.05 -0.09 -0.55 8.40 7.82 1ihqA7 ALA 9 HA -0.00 0.12 0.53 -0.75 4.34 4.23 1ihqA7 ALA 9 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 1ihqA7 VAL 10 H -0.00 0.95 0.07 -0.55 8.24 8.71 1ihqA7 VAL 10 HA -0.00 0.10 0.50 -0.75 4.13 3.97 1ihqA7 VAL 10 HB -0.00 0.02 -0.04 -0.04 2.12 2.06 1ihqA7 VAL 10 HG13 -0.00 0.01 0.03 -0.04 0.97 0.97 1ihqA7 VAL 10 HG23 -0.00 -0.06 -0.18 -0.04 0.95 0.67 1ihqA7 ARG 11 H -0.00 0.25 -0.52 -0.55 8.46 7.64 1ihqA7 ARG 11 HA 0.00 0.04 0.55 -0.75 4.34 4.18 1ihqA7 ARG 11 HB2 0.00 -0.03 0.19 -0.04 1.90 2.02 1ihqA7 ARG 11 HB3 -0.00 -0.01 0.36 -0.04 1.80 2.11 1ihqA7 ARG 11 HG2 -0.00 0.02 -0.30 -0.04 1.67 1.35 1ihqA7 ARG 11 HG3 0.00 -0.07 0.06 -0.04 1.67 1.62 1ihqA7 ARG 11 HD2 0.00 -0.03 0.01 -0.04 3.22 3.15 1ihqA7 ARG 11 HD3 0.00 0.09 0.00 -0.04 3.22 3.27 1ihqA7 ARG 12 H -0.00 0.47 -0.14 -0.55 8.46 8.23 1ihqA7 ARG 12 HA -0.00 0.09 0.58 -0.75 4.34 4.25 1ihqA7 ARG 12 HB2 -0.00 -0.03 0.11 -0.04 1.90 1.94 1ihqA7 ARG 12 HB3 -0.00 0.06 0.15 -0.04 1.80 1.97 1ihqA7 ARG 12 HG2 -0.00 0.04 0.35 -0.04 1.67 2.01 1ihqA7 ARG 12 HG3 -0.00 0.07 -0.07 -0.04 1.67 1.63 1ihqA7 ARG 12 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1ihqA7 ARG 12 HD3 -0.00 -0.02 -0.00 -0.04 3.22 3.16 1ihqA7 LYS 13 H -0.00 0.32 -0.27 -0.55 8.42 7.91 1ihqA7 LYS 13 HA -0.00 0.09 0.59 -0.75 4.32 4.25 1ihqA7 LYS 13 HB2 -0.00 0.29 0.19 -0.04 1.87 2.31 1ihqA7 LYS 13 HB3 -0.00 0.00 0.05 -0.04 1.79 1.80 1ihqA7 LYS 13 HG2 -0.00 -0.00 0.01 -0.04 1.46 1.42 1ihqA7 LYS 13 HG3 -0.00 -0.04 0.09 -0.04 1.46 1.47 1ihqA7 LYS 13 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 1ihqA7 LYS 13 HD3 -0.00 0.00 0.00 -0.04 1.68 1.64 1ihqA7 LYS 13 HE2 -0.00 -0.05 0.05 -0.04 2.99 2.95 1ihqA7 LYS 13 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.92 1ihqA7 ILE 14 H -0.00 0.45 -0.22 -0.55 8.25 7.94 1ihqA7 ILE 14 HA -0.00 0.06 0.50 -0.75 4.18 3.99 1ihqA7 ILE 14 HB -0.00 0.16 0.21 -0.04 1.89 2.21 1ihqA7 ILE 14 HG12 -0.00 -0.02 0.06 -0.04 1.49 1.49 1ihqA7 ILE 14 HG13 0.00 -0.02 0.02 -0.04 1.21 1.18 1ihqA7 ILE 14 HG23 0.00 -0.02 0.17 -0.04 0.93 1.04 1ihqA7 ILE 14 HD13 0.01 -0.01 -0.13 -0.04 0.88 0.71 1ihqA7 ARG 15 H 0.00 0.52 -0.10 -0.55 8.46 8.33 1ihqA7 ARG 15 HA 0.01 0.05 0.43 -0.75 4.34 4.07 1ihqA7 ARG 15 HB2 0.00 0.21 0.22 -0.04 1.90 2.29 1ihqA7 ARG 15 HB3 -0.00 0.01 0.09 -0.04 1.80 1.86 1ihqA7 ARG 15 HG2 -0.01 0.01 -0.00 -0.04 1.67 1.63 1ihqA7 ARG 15 HG3 -0.00 -0.05 0.07 -0.04 1.67 1.65 1ihqA7 ARG 15 HD2 0.00 -0.00 0.02 -0.04 3.22 3.20 1ihqA7 ARG 15 HD3 0.01 -0.02 0.04 -0.04 3.22 3.20 1ihqA7 SER 16 H -0.00 0.43 -0.31 -0.55 8.46 8.03 1ihqA7 SER 16 HA -0.02 0.02 0.42 -0.75 4.49 4.16 1ihqA7 SER 16 HB2 -0.00 0.03 0.28 -0.04 3.95 4.22 1ihqA7 SER 16 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 1ihqA7 LEU 17 H -0.01 0.64 -0.18 -0.55 8.37 8.27 1ihqA7 LEU 17 HA -0.01 -0.01 0.42 -0.75 4.35 3.99 1ihqA7 LEU 17 HB2 -0.01 0.15 0.25 -0.04 1.64 2.00 1ihqA7 LEU 17 HB3 -0.01 -0.08 0.04 -0.04 1.64 1.55 1ihqA7 LEU 17 HG -0.01 -0.01 0.06 -0.04 1.64 1.65 1ihqA7 LEU 17 HD13 -0.01 -0.02 0.02 -0.04 0.93 0.88 1ihqA7 LEU 17 HD23 -0.00 -0.02 0.05 -0.04 0.89 0.88 1ihqA7 GLN 18 H 0.00 0.61 -0.31 -0.55 8.47 8.22 1ihqA7 GLN 18 HA -0.00 -0.03 0.39 -0.75 4.36 3.97 1ihqA7 GLN 18 HB2 0.03 0.08 0.16 -0.04 2.15 2.37 1ihqA7 GLN 18 HB3 0.03 0.15 0.23 -0.04 2.02 2.40 1ihqA7 GLN 18 HG2 0.23 -0.08 -0.06 -0.04 2.40 2.45 1ihqA7 GLN 18 HG3 0.11 -0.03 0.03 -0.04 2.39 2.45 1ihqA7 GLN 18 HE21 0.04 -0.01 0.00 -0.04 6.97 6.97 1ihqA7 GLN 18 HE22 0.03 -0.02 0.01 -0.04 7.69 7.67 1ihqA7 GLU 19 H -0.01 0.57 -0.15 -0.55 8.60 8.46 1ihqA7 GLU 19 HA -0.04 0.00 0.43 -0.75 4.29 3.92 1ihqA7 GLU 19 HB2 -0.09 0.18 0.23 -0.04 2.09 2.38 1ihqA7 GLU 19 HB3 -0.29 -0.05 0.01 -0.04 1.99 1.62 1ihqA7 GLU 19 HG2 -0.08 -0.05 0.06 -0.04 2.34 2.23 1ihqA7 GLU 19 HG3 -0.05 0.06 0.06 -0.04 2.34 2.37 1ihqA7 GLN 20 H -0.05 0.56 -0.09 -0.55 8.47 8.35 1ihqA7 GLN 20 HA -0.00 0.01 0.43 -0.75 4.36 4.05 1ihqA7 GLN 20 HB2 0.01 -0.01 0.10 -0.04 2.15 2.20 1ihqA7 GLN 20 HB3 -0.01 0.11 0.20 -0.04 2.02 2.28 1ihqA7 GLN 20 HG2 0.01 0.03 -0.21 -0.04 2.40 2.19 1ihqA7 GLN 20 HG3 0.04 -0.09 0.01 -0.04 2.39 2.30 1ihqA7 GLN 20 HE21 0.03 -0.01 0.02 -0.04 6.97 6.97 1ihqA7 GLN 20 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1ihqA7 ASN 21 H -0.01 0.75 -0.15 -0.55 8.53 8.57 1ihqA7 ASN 21 HA -0.02 -0.00 0.41 -0.75 4.76 4.39 1ihqA7 ASN 21 HB2 -0.08 0.24 0.28 -0.04 2.88 3.29 1ihqA7 ASN 21 HB3 -0.19 -0.06 0.00 -0.04 2.79 2.50 1ihqA7 ASN 21 HD21 -0.03 0.92 -0.02 -0.04 7.03 7.86 1ihqA7 ASN 21 HD22 -0.03 -0.10 -0.07 -0.04 7.74 7.50 1ihqA7 TYR 22 H 0.10 0.61 -0.03 -0.55 8.29 8.42 1ihqA7 TYR 22 HA 0.03 0.01 0.50 -0.75 4.56 4.34 1ihqA7 TYR 22 HB2 -0.04 0.19 0.23 -0.04 3.06 3.40 1ihqA7 TYR 22 HB3 0.07 -0.03 0.02 -0.04 2.98 3.00 1ihqA7 TYR 22 HD2 -0.00 0.06 0.03 -0.04 7.15 7.19 1ihqA7 TYR 22 HE2 0.00 -0.01 0.00 -0.04 6.85 6.80 1ihqA7 HIS 23 H 0.17 0.40 -0.35 -0.55 8.41 8.09 1ihqA7 HIS 23 HA 0.06 0.06 0.61 -0.75 4.63 4.61 1ihqA7 HIS 23 HB2 0.04 0.05 0.22 -0.04 3.26 3.54 1ihqA7 HIS 23 HB3 0.03 -0.05 0.05 -0.04 3.20 3.19 1ihqA7 HIS 23 HD2 0.06 -0.05 -0.17 -0.04 6.97 6.77 1ihqA7 HIS 23 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 1ihqA7 LEU 24 H 0.10 0.70 -0.01 -0.55 8.37 8.62 1ihqA7 LEU 24 HA 0.05 0.05 0.64 -0.75 4.35 4.34 1ihqA7 LEU 24 HB2 0.04 0.29 0.19 -0.04 1.64 2.11 1ihqA7 LEU 24 HB3 0.01 -0.00 0.04 -0.04 1.64 1.65 1ihqA7 LEU 24 HG 0.02 -0.04 0.07 -0.04 1.64 1.65 1ihqA7 LEU 24 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.91 1ihqA7 LEU 24 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1ihqA7 GLU 25 H 0.05 0.48 -0.12 -0.55 8.60 8.46 1ihqA7 GLU 25 HA 0.01 0.07 0.58 -0.75 4.29 4.19 1ihqA7 GLU 25 HB2 -0.05 0.04 0.12 -0.04 2.09 2.17 1ihqA7 GLU 25 HB3 0.02 0.04 0.20 -0.04 1.99 2.21 1ihqA7 GLU 25 HG2 0.03 -0.01 -0.24 -0.04 2.34 2.08 1ihqA7 GLU 25 HG3 -0.01 -0.03 0.06 -0.04 2.34 2.32 1ihqA7 ASN 26 H 0.09 0.48 -0.14 -0.55 8.53 8.42 1ihqA7 ASN 26 HA 0.05 0.07 0.56 -0.75 4.76 4.68 1ihqA7 ASN 26 HB2 0.08 0.12 0.18 -0.04 2.88 3.22 1ihqA7 ASN 26 HB3 0.04 -0.04 0.06 -0.04 2.79 2.81 1ihqA7 ASN 26 HD21 0.16 0.00 0.03 -0.04 7.03 7.18 1ihqA7 ASN 26 HD22 0.16 -0.08 0.05 -0.04 7.74 7.83 1ihqA7 GLU 27 H 0.04 0.27 -0.42 -0.55 8.60 7.95 1ihqA7 GLU 27 HA 0.00 0.07 0.48 -0.75 4.29 4.08 1ihqA7 GLU 27 HB2 0.01 0.08 0.19 -0.04 2.09 2.32 1ihqA7 GLU 27 HB3 0.03 -0.03 0.32 -0.04 1.99 2.26 1ihqA7 GLU 27 HG2 0.01 -0.02 -0.22 -0.04 2.34 2.07 1ihqA7 GLU 27 HG3 0.00 -0.04 0.00 -0.04 2.34 2.26 1ihqA7 VAL 28 H 0.02 0.56 -0.14 -0.55 8.24 8.13 1ihqA7 VAL 28 HA 0.01 0.05 0.48 -0.75 4.13 3.91 1ihqA7 VAL 28 HB 0.01 0.27 0.25 -0.04 2.12 2.61 1ihqA7 VAL 28 HG13 0.01 -0.00 -0.01 -0.04 0.97 0.92 1ihqA7 VAL 28 HG23 0.00 -0.02 0.06 -0.04 0.95 0.95 1ihqA7 ALA 29 H 0.01 0.46 -0.23 -0.55 8.40 8.10 1ihqA7 ALA 29 HA 0.01 0.03 0.45 -0.75 4.34 4.08 1ihqA7 ALA 29 HB3 0.02 0.00 0.17 -0.04 1.41 1.56 1ihqA7 ARG 30 H 0.01 0.64 -0.10 -0.55 8.46 8.45 1ihqA7 ARG 30 HA 0.01 0.00 0.39 -0.75 4.34 3.98 1ihqA7 ARG 30 HB2 -0.00 -0.08 0.12 -0.04 1.90 1.90 1ihqA7 ARG 30 HB3 0.01 0.06 0.22 -0.04 1.80 2.05 1ihqA7 ARG 30 HG2 -0.01 -0.06 0.04 -0.04 1.67 1.60 1ihqA7 ARG 30 HG3 0.00 0.15 0.09 -0.04 1.67 1.88 1ihqA7 ARG 30 HD2 -0.01 -0.01 -0.12 -0.04 3.22 3.04 1ihqA7 ARG 30 HD3 -0.00 -0.08 -0.28 -0.04 3.22 2.82 1ihqA7 LEU 31 H 0.00 0.22 -0.83 -0.55 8.37 7.21 1ihqA7 LEU 31 HA 0.00 0.02 0.55 -0.75 4.35 4.16 1ihqA7 LEU 31 HB2 0.00 0.04 0.15 -0.04 1.64 1.79 1ihqA7 LEU 31 HB3 0.00 0.03 0.35 -0.04 1.64 1.98 1ihqA7 LEU 31 HG 0.00 -0.05 -0.26 -0.04 1.64 1.29 1ihqA7 LEU 31 HD13 0.00 -0.02 0.02 -0.04 0.93 0.89 1ihqA7 LEU 31 HD23 0.00 -0.02 0.00 -0.04 0.89 0.84 1ihqA7 LYS 32 H 0.00 0.74 0.07 -0.55 8.42 8.68 1ihqA7 LYS 32 HA 0.00 -0.05 0.44 -0.75 4.32 3.95 1ihqA7 LYS 32 HB2 0.00 0.11 0.18 -0.04 1.87 2.12 1ihqA7 LYS 32 HB3 0.00 -0.07 0.09 -0.04 1.79 1.77 1ihqA7 LYS 32 HG2 0.00 -0.09 0.06 -0.04 1.46 1.40 1ihqA7 LYS 32 HG3 0.00 0.10 0.19 -0.04 1.46 1.71 1ihqA7 LYS 32 HD2 0.00 0.03 -0.16 -0.04 1.69 1.52 1ihqA7 LYS 32 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1ihqA7 LYS 32 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1ihqA7 LYS 32 HE3 0.00 -0.06 -0.11 -0.04 2.99 2.79 1ihqA7 LYS 33 H 0.00 0.44 -0.31 -0.55 8.42 8.00 1ihqA7 LYS 33 HA 0.00 0.05 0.49 -0.75 4.32 4.11 1ihqA7 LYS 33 HB2 0.00 -0.01 0.06 -0.04 1.87 1.89 1ihqA7 LYS 33 HB3 0.00 0.04 0.10 -0.04 1.79 1.89 1ihqA7 LYS 33 HG2 0.00 -0.02 -0.05 -0.04 1.46 1.35 1ihqA7 LYS 33 HG3 0.00 0.04 -0.01 -0.04 1.46 1.45 1ihqA7 LYS 33 HD2 0.00 -0.00 0.01 -0.04 1.69 1.66 1ihqA7 LYS 33 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1ihqA7 LYS 33 HE2 0.01 -0.02 -0.02 -0.04 2.99 2.91 1ihqA7 LYS 33 HE3 0.00 0.00 -0.02 -0.04 2.99 2.94 1ihqA7 LEU 34 H 0.00 0.57 -0.11 -0.55 8.37 8.29 1ihqA7 LEU 34 HA -0.00 0.00 0.43 -0.75 4.35 4.02 1ihqA7 LEU 34 HB2 -0.00 0.16 0.22 -0.04 1.64 1.98 1ihqA7 LEU 34 HB3 -0.00 -0.04 0.22 -0.04 1.64 1.77 1ihqA7 LEU 34 HG -0.00 0.00 0.05 -0.04 1.64 1.64 1ihqA7 LEU 34 HD13 -0.00 -0.02 0.02 -0.04 0.93 0.88 1ihqA7 LEU 34 HD23 -0.00 -0.02 -0.06 -0.04 0.89 0.77 1ihqA7 VAL 35 H 0.00 1.08 0.07 -0.55 8.24 8.84 1ihqA7 VAL 35 HA -0.00 0.01 0.42 -0.75 4.13 3.81 1ihqA7 VAL 35 HB 0.00 -0.11 0.06 -0.04 2.12 2.03 1ihqA7 VAL 35 HG13 0.00 -0.04 0.04 -0.04 0.97 0.93 1ihqA7 VAL 35 HG23 0.00 -0.09 0.10 -0.04 0.95 0.93 1ihqA7 GLY 36 H 0.00 0.57 -0.20 -0.55 8.43 8.26 1ihqA7 GLY 36 HA2 0.00 0.02 0.35 -0.51 4.01 3.87 1ihqA7 GLY 36 HA3 0.00 0.10 0.28 -0.51 4.01 3.88 1ihqA7 GLU 37 H 0.00 -0.05 -0.66 -0.55 8.60 7.34 1ihqA7 GLU 37 HA 0.00 0.20 0.61 -0.75 4.29 4.34 1ihqA7 GLU 37 HB2 0.00 -0.05 -0.01 -0.04 2.09 1.99 1ihqA7 GLU 37 HB3 0.00 -0.06 -0.07 -0.04 1.99 1.81 1ihqA7 GLU 37 HG2 0.00 0.15 0.03 -0.04 2.34 2.49 1ihqA7 GLU 37 HG3 0.00 -0.06 0.02 -0.04 2.34 2.26 1ihqA7 ARG 38 H 0.00 0.04 -0.27 -0.55 8.46 7.68 1ihqA7 ARG 38 HA 0.00 0.08 0.16 -0.75 4.34 3.83 1ihqA7 ARG 38 HB2 0.00 0.02 0.02 -0.04 1.90 1.90 1ihqA7 ARG 38 HB3 0.00 0.03 0.02 -0.04 1.80 1.80 1ihqA7 ARG 38 HG2 0.00 -0.02 -0.03 -0.04 1.67 1.58 1ihqA7 ARG 38 HG3 0.00 -0.00 0.01 -0.04 1.67 1.64 1ihqA7 ARG 38 HD2 0.00 -0.01 0.00 -0.04 3.22 3.17 1ihqA7 ARG 38 HD3 0.00 0.02 0.01 -0.04 3.22 3.22