============================================================================= 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 -0.445 7.846 -4.269 -99.200 -91.000 HIS 23 0.900 -9.302 3.339 -1.452 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihqA5 GLY 1 H 0.00 0.00 0.07 -0.55 8.43 7.95 1ihqA5 GLY 1 HA2 0.00 -0.07 0.18 -0.51 4.01 3.62 1ihqA5 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.58 1ihqA5 ALA 2 H 0.00 0.17 -0.06 -0.55 8.40 7.97 1ihqA5 ALA 2 HA 0.00 0.12 0.72 -0.75 4.34 4.43 1ihqA5 ALA 2 HB3 0.00 0.02 0.05 -0.04 1.41 1.43 1ihqA5 GLY 3 H 0.00 0.18 -0.12 -0.55 8.43 7.95 1ihqA5 GLY 3 HA2 0.00 0.24 0.82 -0.51 4.01 4.57 1ihqA5 GLY 3 HA3 0.00 0.02 0.33 -0.51 4.01 3.86 1ihqA5 SER 4 H 0.00 0.26 -0.05 -0.55 8.46 8.13 1ihqA5 SER 4 HA 0.00 0.20 1.00 -0.75 4.49 4.94 1ihqA5 SER 4 HB2 0.00 -0.08 0.01 -0.04 3.95 3.84 1ihqA5 SER 4 HB3 0.00 0.01 -0.08 -0.04 3.93 3.82 1ihqA5 SER 5 H 0.00 0.01 0.12 -0.55 8.46 8.05 1ihqA5 SER 5 HA 0.00 0.30 1.00 -0.75 4.49 5.04 1ihqA5 SER 5 HB2 0.00 -0.05 0.13 -0.04 3.95 3.98 1ihqA5 SER 5 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 1ihqA5 SER 6 H 0.00 0.08 0.07 -0.55 8.46 8.06 1ihqA5 SER 6 HA 0.00 0.08 0.42 -0.75 4.49 4.24 1ihqA5 SER 6 HB2 0.00 -0.35 0.08 -0.04 3.95 3.64 1ihqA5 SER 6 HB3 0.00 0.15 0.28 -0.04 3.93 4.32 1ihqA5 LEU 7 H 0.00 0.27 0.19 -0.55 8.37 8.28 1ihqA5 LEU 7 HA 0.00 0.16 0.69 -0.75 4.35 4.45 1ihqA5 LEU 7 HB2 0.00 0.09 0.02 -0.04 1.64 1.71 1ihqA5 LEU 7 HB3 0.00 0.09 0.12 -0.04 1.64 1.81 1ihqA5 LEU 7 HG 0.00 0.12 0.04 -0.04 1.64 1.76 1ihqA5 LEU 7 HD13 0.00 0.01 -0.02 -0.04 0.93 0.88 1ihqA5 LEU 7 HD23 0.00 0.01 0.09 -0.04 0.89 0.95 1ihqA5 GLU 8 H 0.00 0.07 0.02 -0.55 8.60 8.14 1ihqA5 GLU 8 HA 0.00 0.19 0.51 -0.75 4.29 4.23 1ihqA5 GLU 8 HB2 0.00 0.10 -0.01 -0.04 2.09 2.14 1ihqA5 GLU 8 HB3 0.00 0.08 0.09 -0.04 1.99 2.12 1ihqA5 GLU 8 HG2 0.00 -0.02 0.12 -0.04 2.34 2.40 1ihqA5 GLU 8 HG3 0.00 -0.25 0.11 -0.04 2.34 2.16 1ihqA5 ALA 9 H 0.00 0.03 -0.20 -0.55 8.40 7.69 1ihqA5 ALA 9 HA 0.00 0.17 0.49 -0.75 4.34 4.25 1ihqA5 ALA 9 HB3 0.00 0.05 0.04 -0.04 1.41 1.45 1ihqA5 VAL 10 H 0.00 0.33 -0.18 -0.55 8.24 7.85 1ihqA5 VAL 10 HA 0.00 0.10 0.47 -0.75 4.13 3.95 1ihqA5 VAL 10 HB 0.00 0.22 0.25 -0.04 2.12 2.55 1ihqA5 VAL 10 HG13 0.00 -0.01 0.05 -0.04 0.97 0.96 1ihqA5 VAL 10 HG23 0.00 0.00 0.06 -0.04 0.95 0.97 1ihqA5 ARG 11 H 0.00 0.43 -0.35 -0.55 8.46 7.99 1ihqA5 ARG 11 HA 0.01 0.03 0.47 -0.75 4.34 4.09 1ihqA5 ARG 11 HB2 0.00 0.03 0.20 -0.04 1.90 2.09 1ihqA5 ARG 11 HB3 0.00 0.01 0.25 -0.04 1.80 2.03 1ihqA5 ARG 11 HG2 0.00 -0.03 -0.20 -0.04 1.67 1.41 1ihqA5 ARG 11 HG3 0.01 -0.03 0.08 -0.04 1.67 1.69 1ihqA5 ARG 11 HD2 0.00 -0.02 -0.01 -0.04 3.22 3.16 1ihqA5 ARG 11 HD3 0.00 0.01 -0.02 -0.04 3.22 3.17 1ihqA5 ARG 12 H 0.00 0.34 -0.40 -0.55 8.46 7.85 1ihqA5 ARG 12 HA 0.00 0.07 0.55 -0.75 4.34 4.21 1ihqA5 ARG 12 HB2 0.00 0.09 0.16 -0.04 1.90 2.12 1ihqA5 ARG 12 HB3 0.00 0.06 0.14 -0.04 1.80 1.97 1ihqA5 ARG 12 HG2 0.00 -0.07 0.14 -0.04 1.67 1.70 1ihqA5 ARG 12 HG3 0.00 0.00 0.05 -0.04 1.67 1.69 1ihqA5 ARG 12 HD2 0.00 0.03 -0.06 -0.04 3.22 3.15 1ihqA5 ARG 12 HD3 0.00 -0.02 -0.04 -0.04 3.22 3.13 1ihqA5 LYS 13 H 0.00 0.30 -0.33 -0.55 8.42 7.84 1ihqA5 LYS 13 HA 0.01 0.07 0.60 -0.75 4.32 4.25 1ihqA5 LYS 13 HB2 0.00 0.25 0.19 -0.04 1.87 2.27 1ihqA5 LYS 13 HB3 0.00 0.01 0.07 -0.04 1.79 1.83 1ihqA5 LYS 13 HG2 0.00 -0.02 0.03 -0.04 1.46 1.44 1ihqA5 LYS 13 HG3 0.00 -0.01 0.06 -0.04 1.46 1.48 1ihqA5 LYS 13 HD2 0.00 -0.02 -0.02 -0.04 1.69 1.61 1ihqA5 LYS 13 HD3 0.00 0.00 -0.01 -0.04 1.68 1.64 1ihqA5 LYS 13 HE2 0.00 0.00 -0.02 -0.04 2.99 2.93 1ihqA5 LYS 13 HE3 0.00 0.01 -0.02 -0.04 2.99 2.94 1ihqA5 ILE 14 H 0.01 0.64 -0.03 -0.55 8.25 8.32 1ihqA5 ILE 14 HA 0.01 0.05 0.48 -0.75 4.18 3.97 1ihqA5 ILE 14 HB 0.01 0.09 0.16 -0.04 1.89 2.11 1ihqA5 ILE 14 HG12 0.01 -0.01 0.06 -0.04 1.49 1.50 1ihqA5 ILE 14 HG13 0.01 -0.00 0.01 -0.04 1.21 1.19 1ihqA5 ILE 14 HG23 0.01 0.01 0.13 -0.04 0.93 1.04 1ihqA5 ILE 14 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.73 1ihqA5 ARG 15 H 0.01 0.54 -0.09 -0.55 8.46 8.37 1ihqA5 ARG 15 HA 0.03 0.04 0.40 -0.75 4.34 4.05 1ihqA5 ARG 15 HB2 0.01 0.20 0.21 -0.04 1.90 2.28 1ihqA5 ARG 15 HB3 0.01 0.01 0.09 -0.04 1.80 1.87 1ihqA5 ARG 15 HG2 0.02 -0.04 0.06 -0.04 1.67 1.66 1ihqA5 ARG 15 HG3 0.01 -0.01 0.05 -0.04 1.67 1.68 1ihqA5 ARG 15 HD2 0.00 -0.00 -0.00 -0.04 3.22 3.18 1ihqA5 ARG 15 HD3 0.00 0.01 -0.07 -0.04 3.22 3.12 1ihqA5 SER 16 H 0.01 0.42 -0.34 -0.55 8.46 8.01 1ihqA5 SER 16 HA 0.01 0.02 0.41 -0.75 4.49 4.17 1ihqA5 SER 16 HB2 0.01 0.10 0.30 -0.04 3.95 4.32 1ihqA5 SER 16 HB3 0.01 -0.07 0.02 -0.04 3.93 3.85 1ihqA5 LEU 17 H 0.02 0.73 -0.11 -0.55 8.37 8.46 1ihqA5 LEU 17 HA 0.02 -0.03 0.41 -0.75 4.35 4.00 1ihqA5 LEU 17 HB2 0.01 0.20 0.26 -0.04 1.64 2.08 1ihqA5 LEU 17 HB3 0.01 -0.06 0.02 -0.04 1.64 1.56 1ihqA5 LEU 17 HG 0.01 -0.03 0.03 -0.04 1.64 1.60 1ihqA5 LEU 17 HD13 0.01 -0.02 0.03 -0.04 0.93 0.90 1ihqA5 LEU 17 HD23 0.01 -0.03 0.07 -0.04 0.89 0.89 1ihqA5 GLN 18 H 0.03 0.64 -0.30 -0.55 8.47 8.30 1ihqA5 GLN 18 HA 0.04 -0.03 0.39 -0.75 4.36 4.00 1ihqA5 GLN 18 HB2 0.05 0.10 0.15 -0.04 2.15 2.41 1ihqA5 GLN 18 HB3 0.07 0.19 0.20 -0.04 2.02 2.44 1ihqA5 GLN 18 HG2 0.25 -0.09 0.02 -0.04 2.40 2.55 1ihqA5 GLN 18 HG3 0.12 -0.03 0.04 -0.04 2.39 2.48 1ihqA5 GLN 18 HE21 0.06 -0.00 0.01 -0.04 6.97 7.00 1ihqA5 GLN 18 HE22 0.05 -0.02 0.00 -0.04 7.69 7.68 1ihqA5 GLU 19 H 0.06 0.54 -0.16 -0.55 8.60 8.49 1ihqA5 GLU 19 HA 0.13 0.00 0.45 -0.75 4.29 4.12 1ihqA5 GLU 19 HB2 0.02 0.21 0.25 -0.04 2.09 2.52 1ihqA5 GLU 19 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.91 1ihqA5 GLU 19 HG2 0.02 -0.05 0.06 -0.04 2.34 2.32 1ihqA5 GLU 19 HG3 0.03 0.18 0.09 -0.04 2.34 2.60 1ihqA5 GLN 20 H 0.05 0.57 -0.03 -0.55 8.47 8.51 1ihqA5 GLN 20 HA 0.12 0.01 0.45 -0.75 4.36 4.19 1ihqA5 GLN 20 HB2 0.05 -0.02 0.10 -0.04 2.15 2.24 1ihqA5 GLN 20 HB3 0.04 0.11 0.19 -0.04 2.02 2.31 1ihqA5 GLN 20 HG2 0.03 0.04 -0.25 -0.04 2.40 2.18 1ihqA5 GLN 20 HG3 0.07 -0.09 0.05 -0.04 2.39 2.37 1ihqA5 GLN 20 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 1ihqA5 GLN 20 HE22 0.02 0.00 -0.01 -0.04 7.69 7.67 1ihqA5 ASN 21 H 0.05 0.66 -0.23 -0.55 8.53 8.47 1ihqA5 ASN 21 HA -0.01 0.01 0.43 -0.75 4.76 4.43 1ihqA5 ASN 21 HB2 -0.04 0.22 0.28 -0.04 2.88 3.31 1ihqA5 ASN 21 HB3 -0.18 -0.05 0.00 -0.04 2.79 2.51 1ihqA5 ASN 21 HD21 0.00 0.90 -0.04 -0.04 7.03 7.86 1ihqA5 ASN 21 HD22 -0.01 -0.10 -0.08 -0.04 7.74 7.51 1ihqA5 TYR 22 H 0.17 0.61 -0.00 -0.55 8.29 8.52 1ihqA5 TYR 22 HA 0.03 0.02 0.52 -0.75 4.56 4.37 1ihqA5 TYR 22 HB2 0.04 0.18 0.23 -0.04 3.06 3.46 1ihqA5 TYR 22 HB3 0.04 -0.03 0.03 -0.04 2.98 2.98 1ihqA5 TYR 22 HD2 0.02 0.06 0.04 -0.04 7.15 7.23 1ihqA5 TYR 22 HE2 0.01 -0.01 0.01 -0.04 6.85 6.81 1ihqA5 HIS 23 H 0.22 0.37 -0.35 -0.55 8.41 8.11 1ihqA5 HIS 23 HA 0.06 0.07 0.60 -0.75 4.63 4.61 1ihqA5 HIS 23 HB2 0.05 0.20 0.12 -0.04 3.26 3.59 1ihqA5 HIS 23 HB3 0.03 0.03 0.13 -0.04 3.20 3.35 1ihqA5 HIS 23 HD2 0.03 0.00 0.04 -0.04 6.97 6.99 1ihqA5 HIS 23 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.70 1ihqA5 LEU 24 H 0.08 0.80 0.03 -0.55 8.37 8.73 1ihqA5 LEU 24 HA -0.05 0.05 0.63 -0.75 4.35 4.22 1ihqA5 LEU 24 HB2 0.03 0.33 0.23 -0.04 1.64 2.18 1ihqA5 LEU 24 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.62 1ihqA5 LEU 24 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 1ihqA5 LEU 24 HD13 0.01 -0.00 0.01 -0.04 0.93 0.90 1ihqA5 LEU 24 HD23 -0.02 -0.01 0.07 -0.04 0.89 0.89 1ihqA5 GLU 25 H 0.02 0.52 -0.14 -0.55 8.60 8.44 1ihqA5 GLU 25 HA -0.02 0.05 0.52 -0.75 4.29 4.09 1ihqA5 GLU 25 HB2 -0.07 0.03 0.14 -0.04 2.09 2.14 1ihqA5 GLU 25 HB3 -0.02 0.00 0.25 -0.04 1.99 2.18 1ihqA5 GLU 25 HG2 0.01 0.00 -0.31 -0.04 2.34 2.00 1ihqA5 GLU 25 HG3 -0.03 -0.04 0.03 -0.04 2.34 2.26 1ihqA5 ASN 26 H 0.05 0.52 -0.17 -0.55 8.53 8.38 1ihqA5 ASN 26 HA 0.03 0.04 0.47 -0.75 4.76 4.54 1ihqA5 ASN 26 HB2 0.06 0.17 0.21 -0.04 2.88 3.28 1ihqA5 ASN 26 HB3 0.03 -0.05 0.04 -0.04 2.79 2.77 1ihqA5 ASN 26 HD21 0.16 0.11 0.07 -0.04 7.03 7.33 1ihqA5 ASN 26 HD22 0.17 -0.11 0.06 -0.04 7.74 7.82 1ihqA5 GLU 27 H -0.05 0.26 -0.50 -0.55 8.60 7.76 1ihqA5 GLU 27 HA -0.07 0.05 0.44 -0.75 4.29 3.96 1ihqA5 GLU 27 HB2 -0.25 0.17 0.20 -0.04 2.09 2.17 1ihqA5 GLU 27 HB3 -0.10 -0.04 0.27 -0.04 1.99 2.08 1ihqA5 GLU 27 HG2 -0.07 -0.02 -0.06 -0.04 2.34 2.14 1ihqA5 GLU 27 HG3 -0.07 -0.05 -0.13 -0.04 2.34 2.05 1ihqA5 VAL 28 H -0.03 0.70 -0.01 -0.55 8.24 8.35 1ihqA5 VAL 28 HA -0.02 -0.00 0.40 -0.75 4.13 3.75 1ihqA5 VAL 28 HB -0.02 0.31 0.26 -0.04 2.12 2.62 1ihqA5 VAL 28 HG13 -0.01 0.01 -0.06 -0.04 0.97 0.87 1ihqA5 VAL 28 HG23 -0.01 -0.02 0.07 -0.04 0.95 0.94 1ihqA5 ALA 29 H -0.01 0.47 -0.38 -0.55 8.40 7.94 1ihqA5 ALA 29 HA -0.01 0.01 0.41 -0.75 4.34 4.00 1ihqA5 ALA 29 HB3 0.00 0.02 0.14 -0.04 1.41 1.53 1ihqA5 ARG 30 H -0.01 0.64 0.03 -0.55 8.46 8.58 1ihqA5 ARG 30 HA -0.00 -0.02 0.34 -0.75 4.34 3.91 1ihqA5 ARG 30 HB2 -0.00 0.04 0.19 -0.04 1.90 2.08 1ihqA5 ARG 30 HB3 -0.02 0.09 0.11 -0.04 1.80 1.94 1ihqA5 ARG 30 HG2 -0.01 -0.05 0.12 -0.04 1.67 1.69 1ihqA5 ARG 30 HG3 -0.00 -0.03 0.07 -0.04 1.67 1.67 1ihqA5 ARG 30 HD2 -0.01 -0.01 0.00 -0.04 3.22 3.17 1ihqA5 ARG 30 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.13 1ihqA5 LEU 31 H -0.02 0.38 -0.86 -0.55 8.37 7.33 1ihqA5 LEU 31 HA -0.01 0.00 0.53 -0.75 4.35 4.11 1ihqA5 LEU 31 HB2 -0.02 0.16 0.05 -0.04 1.64 1.78 1ihqA5 LEU 31 HB3 -0.02 0.16 0.26 -0.04 1.64 2.00 1ihqA5 LEU 31 HG -0.01 -0.03 -0.09 -0.04 1.64 1.47 1ihqA5 LEU 31 HD13 -0.01 -0.03 0.05 -0.04 0.93 0.89 1ihqA5 LEU 31 HD23 -0.02 -0.02 -0.04 -0.04 0.89 0.78 1ihqA5 LYS 32 H -0.01 0.83 0.24 -0.55 8.42 8.92 1ihqA5 LYS 32 HA -0.01 -0.07 0.43 -0.75 4.32 3.93 1ihqA5 LYS 32 HB2 -0.00 0.09 0.16 -0.04 1.87 2.07 1ihqA5 LYS 32 HB3 -0.00 -0.06 0.11 -0.04 1.79 1.79 1ihqA5 LYS 32 HG2 -0.01 -0.08 0.07 -0.04 1.46 1.40 1ihqA5 LYS 32 HG3 -0.01 0.07 0.21 -0.04 1.46 1.69 1ihqA5 LYS 32 HD2 -0.01 0.08 -0.23 -0.04 1.69 1.48 1ihqA5 LYS 32 HD3 -0.01 -0.05 0.01 -0.04 1.68 1.59 1ihqA5 LYS 32 HE2 -0.01 -0.02 -0.02 -0.04 2.99 2.90 1ihqA5 LYS 32 HE3 -0.01 -0.04 -0.07 -0.04 2.99 2.83 1ihqA5 LYS 33 H -0.00 0.41 -0.48 -0.55 8.42 7.79 1ihqA5 LYS 33 HA -0.00 0.05 0.53 -0.75 4.32 4.14 1ihqA5 LYS 33 HB2 -0.00 -0.04 0.00 -0.04 1.87 1.79 1ihqA5 LYS 33 HB3 -0.00 0.07 0.06 -0.04 1.79 1.88 1ihqA5 LYS 33 HG2 -0.00 0.04 0.01 -0.04 1.46 1.47 1ihqA5 LYS 33 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 1ihqA5 LYS 33 HD2 0.00 -0.05 -0.02 -0.04 1.69 1.58 1ihqA5 LYS 33 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 1ihqA5 LYS 33 HE2 -0.00 0.09 -0.09 -0.04 2.99 2.95 1ihqA5 LYS 33 HE3 -0.00 0.02 -0.13 -0.04 2.99 2.84 1ihqA5 LEU 34 H -0.01 0.39 -0.10 -0.55 8.37 8.11 1ihqA5 LEU 34 HA -0.00 0.02 0.51 -0.75 4.35 4.12 1ihqA5 LEU 34 HB2 -0.01 0.18 0.22 -0.04 1.64 2.00 1ihqA5 LEU 34 HB3 -0.01 -0.05 0.22 -0.04 1.64 1.77 1ihqA5 LEU 34 HG -0.00 -0.01 0.06 -0.04 1.64 1.65 1ihqA5 LEU 34 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 1ihqA5 LEU 34 HD23 -0.00 -0.02 -0.08 -0.04 0.89 0.75 1ihqA5 VAL 35 H -0.01 1.07 0.16 -0.55 8.24 8.92 1ihqA5 VAL 35 HA -0.00 -0.01 0.38 -0.75 4.13 3.75 1ihqA5 VAL 35 HB -0.00 -0.12 0.03 -0.04 2.12 1.99 1ihqA5 VAL 35 HG13 -0.01 0.01 -0.01 -0.04 0.97 0.92 1ihqA5 VAL 35 HG23 -0.00 0.00 0.10 -0.04 0.95 1.01 1ihqA5 GLY 36 H -0.00 0.45 -0.18 -0.55 8.43 8.15 1ihqA5 GLY 36 HA2 -0.00 0.01 0.33 -0.51 4.01 3.84 1ihqA5 GLY 36 HA3 -0.00 0.06 0.26 -0.51 4.01 3.82 1ihqA5 GLU 37 H -0.00 -0.14 -0.68 -0.55 8.60 7.23 1ihqA5 GLU 37 HA -0.00 0.19 0.54 -0.75 4.29 4.26 1ihqA5 GLU 37 HB2 -0.00 -0.16 0.15 -0.04 2.09 2.04 1ihqA5 GLU 37 HB3 -0.00 0.11 0.05 -0.04 1.99 2.11 1ihqA5 GLU 37 HG2 -0.00 -0.01 -0.04 -0.04 2.34 2.25 1ihqA5 GLU 37 HG3 -0.00 -0.04 -0.10 -0.04 2.34 2.15 1ihqA5 ARG 38 H -0.00 0.12 0.05 -0.55 8.46 8.07 1ihqA5 ARG 38 HA -0.00 0.02 0.20 -0.75 4.34 3.80 1ihqA5 ARG 38 HB2 -0.00 -0.04 -0.06 -0.04 1.90 1.76 1ihqA5 ARG 38 HB3 -0.00 0.16 -0.31 -0.04 1.80 1.60 1ihqA5 ARG 38 HG2 -0.00 0.05 0.05 -0.04 1.67 1.73 1ihqA5 ARG 38 HG3 -0.00 -0.02 0.05 -0.04 1.67 1.66 1ihqA5 ARG 38 HD2 -0.00 -0.02 0.00 -0.04 3.22 3.16 1ihqA5 ARG 38 HD3 -0.00 -0.01 -0.03 -0.04 3.22 3.14