============================================================================= 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 -1.758 9.120 -3.884 -99.200 -91.000 HIS 23 0.900 -7.921 4.016 -3.601 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihqA1 GLY 1 H -0.00 0.00 0.11 -0.55 8.43 8.00 1ihqA1 GLY 1 HA2 -0.00 -0.15 0.23 -0.51 4.01 3.58 1ihqA1 GLY 1 HA3 -0.00 -0.04 0.15 -0.51 4.01 3.61 1ihqA1 ALA 2 H -0.00 0.03 0.06 -0.55 8.40 7.94 1ihqA1 ALA 2 HA -0.00 -0.02 0.33 -0.75 4.34 3.89 1ihqA1 ALA 2 HB3 -0.00 0.04 -0.11 -0.04 1.41 1.29 1ihqA1 GLY 3 H -0.00 0.18 0.04 -0.55 8.43 8.10 1ihqA1 GLY 3 HA2 -0.00 0.09 0.30 -0.51 4.01 3.89 1ihqA1 GLY 3 HA3 -0.00 0.10 0.73 -0.51 4.01 4.33 1ihqA1 SER 4 H -0.00 0.09 0.02 -0.55 8.46 8.02 1ihqA1 SER 4 HA -0.00 -0.07 0.36 -0.75 4.49 4.02 1ihqA1 SER 4 HB2 -0.00 -0.03 -0.33 -0.04 3.95 3.55 1ihqA1 SER 4 HB3 -0.00 0.13 0.53 -0.04 3.93 4.55 1ihqA1 SER 5 H -0.00 -0.03 0.02 -0.55 8.46 7.91 1ihqA1 SER 5 HA 0.00 0.06 0.44 -0.75 4.49 4.24 1ihqA1 SER 5 HB2 0.00 -0.01 -0.38 -0.04 3.95 3.51 1ihqA1 SER 5 HB3 0.00 0.01 -0.01 -0.04 3.93 3.89 1ihqA1 SER 6 H 0.00 0.25 0.16 -0.55 8.46 8.32 1ihqA1 SER 6 HA 0.00 0.07 0.42 -0.75 4.49 4.22 1ihqA1 SER 6 HB2 0.00 0.17 -0.41 -0.04 3.95 3.67 1ihqA1 SER 6 HB3 0.00 -0.05 0.24 -0.04 3.93 4.08 1ihqA1 LEU 7 H -0.00 -0.01 -0.49 -0.55 8.37 7.33 1ihqA1 LEU 7 HA -0.00 0.16 0.31 -0.75 4.35 4.06 1ihqA1 LEU 7 HB2 -0.00 -0.10 0.09 -0.04 1.64 1.59 1ihqA1 LEU 7 HB3 -0.00 0.01 0.04 -0.04 1.64 1.65 1ihqA1 LEU 7 HG -0.00 0.01 -0.05 -0.04 1.64 1.56 1ihqA1 LEU 7 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 1ihqA1 LEU 7 HD23 -0.00 0.02 -0.04 -0.04 0.89 0.82 1ihqA1 GLU 8 H -0.00 -0.02 -0.55 -0.55 8.60 7.48 1ihqA1 GLU 8 HA -0.00 0.16 0.51 -0.75 4.29 4.21 1ihqA1 GLU 8 HB2 0.00 0.09 0.03 -0.04 2.09 2.18 1ihqA1 GLU 8 HB3 -0.00 -0.01 0.04 -0.04 1.99 1.98 1ihqA1 GLU 8 HG2 0.00 -0.22 0.03 -0.04 2.34 2.11 1ihqA1 GLU 8 HG3 0.00 0.09 -0.29 -0.04 2.34 2.10 1ihqA1 ALA 9 H 0.00 0.08 -0.02 -0.55 8.40 7.91 1ihqA1 ALA 9 HA 0.00 0.10 0.49 -0.75 4.34 4.18 1ihqA1 ALA 9 HB3 0.00 0.02 0.16 -0.04 1.41 1.55 1ihqA1 VAL 10 H 0.00 0.70 0.02 -0.55 8.24 8.41 1ihqA1 VAL 10 HA 0.00 0.09 0.51 -0.75 4.13 3.98 1ihqA1 VAL 10 HB 0.00 0.05 0.05 -0.04 2.12 2.18 1ihqA1 VAL 10 HG13 0.00 -0.00 -0.10 -0.04 0.97 0.83 1ihqA1 VAL 10 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 1ihqA1 ARG 11 H 0.00 0.45 -0.27 -0.55 8.46 8.10 1ihqA1 ARG 11 HA -0.00 0.02 0.43 -0.75 4.34 4.03 1ihqA1 ARG 11 HB2 -0.00 0.02 0.20 -0.04 1.90 2.07 1ihqA1 ARG 11 HB3 -0.00 -0.02 0.32 -0.04 1.80 2.05 1ihqA1 ARG 11 HG2 -0.00 0.00 -0.26 -0.04 1.67 1.37 1ihqA1 ARG 11 HG3 -0.00 -0.04 0.09 -0.04 1.67 1.67 1ihqA1 ARG 11 HD2 -0.00 -0.03 -0.03 -0.04 3.22 3.12 1ihqA1 ARG 11 HD3 -0.00 -0.00 -0.03 -0.04 3.22 3.15 1ihqA1 ARG 12 H 0.00 0.39 -0.45 -0.55 8.46 7.85 1ihqA1 ARG 12 HA 0.00 0.07 0.60 -0.75 4.34 4.25 1ihqA1 ARG 12 HB2 0.00 0.14 0.16 -0.04 1.90 2.16 1ihqA1 ARG 12 HB3 0.00 0.09 0.12 -0.04 1.80 1.97 1ihqA1 ARG 12 HG2 0.01 -0.08 0.11 -0.04 1.67 1.67 1ihqA1 ARG 12 HG3 0.00 -0.00 0.05 -0.04 1.67 1.68 1ihqA1 ARG 12 HD2 0.00 -0.01 -0.00 -0.04 3.22 3.17 1ihqA1 ARG 12 HD3 0.01 0.02 -0.07 -0.04 3.22 3.14 1ihqA1 LYS 13 H 0.00 0.37 -0.16 -0.55 8.42 8.08 1ihqA1 LYS 13 HA 0.01 0.05 0.55 -0.75 4.32 4.17 1ihqA1 LYS 13 HB2 0.00 0.20 0.26 -0.04 1.87 2.30 1ihqA1 LYS 13 HB3 0.01 0.01 0.05 -0.04 1.79 1.81 1ihqA1 LYS 13 HG2 0.01 -0.00 0.04 -0.04 1.46 1.46 1ihqA1 LYS 13 HG3 0.01 -0.04 0.12 -0.04 1.46 1.50 1ihqA1 LYS 13 HD2 0.01 0.09 0.05 -0.04 1.69 1.80 1ihqA1 LYS 13 HD3 0.00 -0.02 0.01 -0.04 1.68 1.62 1ihqA1 LYS 13 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1ihqA1 LYS 13 HE3 0.01 -0.00 0.02 -0.04 2.99 2.97 1ihqA1 ILE 14 H 0.00 0.57 -0.16 -0.55 8.25 8.11 1ihqA1 ILE 14 HA 0.00 0.08 0.55 -0.75 4.18 4.05 1ihqA1 ILE 14 HB 0.00 0.09 0.11 -0.04 1.89 2.04 1ihqA1 ILE 14 HG12 0.00 -0.01 0.04 -0.04 1.49 1.48 1ihqA1 ILE 14 HG13 -0.00 -0.00 -0.00 -0.04 1.21 1.16 1ihqA1 ILE 14 HG23 -0.00 0.01 0.08 -0.04 0.93 0.97 1ihqA1 ILE 14 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 1ihqA1 ARG 15 H -0.00 0.52 -0.09 -0.55 8.46 8.34 1ihqA1 ARG 15 HA -0.01 0.04 0.42 -0.75 4.34 4.04 1ihqA1 ARG 15 HB2 -0.01 0.21 0.24 -0.04 1.90 2.31 1ihqA1 ARG 15 HB3 -0.00 0.01 0.13 -0.04 1.80 1.90 1ihqA1 ARG 15 HG2 -0.02 -0.05 0.08 -0.04 1.67 1.64 1ihqA1 ARG 15 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.67 1ihqA1 ARG 15 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1ihqA1 ARG 15 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.18 1ihqA1 SER 16 H 0.01 0.55 -0.27 -0.55 8.46 8.21 1ihqA1 SER 16 HA 0.02 0.04 0.47 -0.75 4.49 4.27 1ihqA1 SER 16 HB2 0.01 0.10 0.27 -0.04 3.95 4.29 1ihqA1 SER 16 HB3 0.02 -0.06 0.01 -0.04 3.93 3.86 1ihqA1 LEU 17 H 0.02 0.60 -0.09 -0.55 8.37 8.35 1ihqA1 LEU 17 HA 0.03 -0.02 0.39 -0.75 4.35 4.00 1ihqA1 LEU 17 HB2 0.01 0.13 0.25 -0.04 1.64 1.99 1ihqA1 LEU 17 HB3 0.02 -0.07 0.06 -0.04 1.64 1.61 1ihqA1 LEU 17 HG 0.01 0.06 0.21 -0.04 1.64 1.88 1ihqA1 LEU 17 HD13 0.01 -0.03 -0.00 -0.04 0.93 0.86 1ihqA1 LEU 17 HD23 0.02 -0.03 0.04 -0.04 0.89 0.88 1ihqA1 GLN 18 H 0.01 0.54 -0.47 -0.55 8.47 8.01 1ihqA1 GLN 18 HA 0.02 -0.00 0.43 -0.75 4.36 4.05 1ihqA1 GLN 18 HB2 -0.01 0.08 0.13 -0.04 2.15 2.31 1ihqA1 GLN 18 HB3 -0.02 0.13 0.20 -0.04 2.02 2.30 1ihqA1 GLN 18 HG2 -0.03 -0.10 -0.05 -0.04 2.40 2.19 1ihqA1 GLN 18 HG3 -0.03 -0.02 0.02 -0.04 2.39 2.31 1ihqA1 GLN 18 HE21 -0.04 -0.01 0.00 -0.04 6.97 6.89 1ihqA1 GLN 18 HE22 -0.06 -0.02 0.01 -0.04 7.69 7.57 1ihqA1 GLU 19 H 0.01 0.58 -0.05 -0.55 8.60 8.59 1ihqA1 GLU 19 HA -0.08 -0.00 0.44 -0.75 4.29 3.89 1ihqA1 GLU 19 HB2 0.06 0.13 0.22 -0.04 2.09 2.46 1ihqA1 GLU 19 HB3 0.07 -0.06 0.06 -0.04 1.99 2.02 1ihqA1 GLU 19 HG2 -0.03 0.07 0.16 -0.04 2.34 2.50 1ihqA1 GLU 19 HG3 0.01 -0.03 0.07 -0.04 2.34 2.35 1ihqA1 GLN 20 H 0.07 0.63 -0.19 -0.55 8.47 8.43 1ihqA1 GLN 20 HA 0.19 0.02 0.49 -0.75 4.36 4.30 1ihqA1 GLN 20 HB2 0.07 -0.00 0.07 -0.04 2.15 2.25 1ihqA1 GLN 20 HB3 0.05 0.12 0.14 -0.04 2.02 2.29 1ihqA1 GLN 20 HG2 0.05 0.01 -0.17 -0.04 2.40 2.25 1ihqA1 GLN 20 HG3 0.06 -0.06 0.08 -0.04 2.39 2.43 1ihqA1 GLN 20 HE21 0.03 -0.01 -0.02 -0.04 6.97 6.92 1ihqA1 GLN 20 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 1ihqA1 ASN 21 H 0.06 0.55 -0.20 -0.55 8.53 8.40 1ihqA1 ASN 21 HA 0.05 0.01 0.46 -0.75 4.76 4.52 1ihqA1 ASN 21 HB2 0.06 0.19 0.33 -0.04 2.88 3.43 1ihqA1 ASN 21 HB3 0.08 -0.06 0.01 -0.04 2.79 2.78 1ihqA1 ASN 21 HD21 0.03 -0.03 0.00 -0.04 7.03 6.99 1ihqA1 ASN 21 HD22 0.04 -0.01 0.01 -0.04 7.74 7.74 1ihqA1 TYR 22 H 0.15 0.60 -0.02 -0.55 8.29 8.47 1ihqA1 TYR 22 HA -0.03 0.04 0.54 -0.75 4.56 4.36 1ihqA1 TYR 22 HB2 -0.09 0.14 0.17 -0.04 3.06 3.24 1ihqA1 TYR 22 HB3 -0.20 0.07 0.01 -0.04 2.98 2.82 1ihqA1 TYR 22 HD2 -0.07 0.01 -0.00 -0.04 7.15 7.04 1ihqA1 TYR 22 HE2 -0.03 0.00 0.01 -0.04 6.85 6.79 1ihqA1 HIS 23 H 0.12 0.36 -0.34 -0.55 8.41 8.00 1ihqA1 HIS 23 HA 0.05 0.07 0.57 -0.75 4.63 4.57 1ihqA1 HIS 23 HB2 0.04 0.06 0.30 -0.04 3.26 3.62 1ihqA1 HIS 23 HB3 0.03 -0.04 0.02 -0.04 3.20 3.16 1ihqA1 HIS 23 HD2 0.03 -0.07 -0.18 -0.04 6.97 6.71 1ihqA1 HIS 23 HE1 0.04 -0.01 -0.00 -0.04 7.75 7.73 1ihqA1 LEU 24 H 0.10 0.80 0.02 -0.55 8.37 8.75 1ihqA1 LEU 24 HA 0.04 0.05 0.62 -0.75 4.35 4.30 1ihqA1 LEU 24 HB2 0.04 0.20 0.21 -0.04 1.64 2.04 1ihqA1 LEU 24 HB3 0.02 -0.05 0.08 -0.04 1.64 1.64 1ihqA1 LEU 24 HG 0.02 -0.04 0.06 -0.04 1.64 1.64 1ihqA1 LEU 24 HD13 0.06 0.05 -0.03 -0.04 0.93 0.98 1ihqA1 LEU 24 HD23 0.03 -0.01 0.01 -0.04 0.89 0.87 1ihqA1 GLU 25 H -0.00 0.40 -0.26 -0.55 8.60 8.19 1ihqA1 GLU 25 HA -0.04 0.03 0.50 -0.75 4.29 4.03 1ihqA1 GLU 25 HB2 -0.05 0.07 0.17 -0.04 2.09 2.24 1ihqA1 GLU 25 HB3 -0.17 -0.04 0.28 -0.04 1.99 2.02 1ihqA1 GLU 25 HG2 -0.19 -0.00 -0.30 -0.04 2.34 1.80 1ihqA1 GLU 25 HG3 -0.09 -0.04 0.04 -0.04 2.34 2.21 1ihqA1 ASN 26 H -0.10 0.52 -0.19 -0.55 8.53 8.22 1ihqA1 ASN 26 HA -0.11 0.05 0.50 -0.75 4.76 4.45 1ihqA1 ASN 26 HB2 -0.02 0.15 0.18 -0.04 2.88 3.16 1ihqA1 ASN 26 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.71 1ihqA1 ASN 26 HD21 -0.06 0.14 0.08 -0.04 7.03 7.15 1ihqA1 ASN 26 HD22 -0.59 -0.11 0.05 -0.04 7.74 7.05 1ihqA1 GLU 27 H 0.01 0.29 -0.41 -0.55 8.60 7.95 1ihqA1 GLU 27 HA 0.01 0.06 0.45 -0.75 4.29 4.05 1ihqA1 GLU 27 HB2 0.03 0.14 0.19 -0.04 2.09 2.41 1ihqA1 GLU 27 HB3 0.02 -0.09 0.29 -0.04 1.99 2.18 1ihqA1 GLU 27 HG2 0.00 -0.04 -0.04 -0.04 2.34 2.23 1ihqA1 GLU 27 HG3 0.00 -0.04 -0.21 -0.04 2.34 2.06 1ihqA1 VAL 28 H -0.00 0.74 0.02 -0.55 8.24 8.45 1ihqA1 VAL 28 HA -0.01 -0.00 0.42 -0.75 4.13 3.79 1ihqA1 VAL 28 HB -0.00 0.22 0.25 -0.04 2.12 2.55 1ihqA1 VAL 28 HG13 -0.02 0.01 0.02 -0.04 0.97 0.94 1ihqA1 VAL 28 HG23 -0.00 -0.03 0.06 -0.04 0.95 0.94 1ihqA1 ALA 29 H -0.03 0.50 -0.21 -0.55 8.40 8.12 1ihqA1 ALA 29 HA -0.02 -0.02 0.37 -0.75 4.34 3.92 1ihqA1 ALA 29 HB3 -0.04 0.01 0.15 -0.04 1.41 1.48 1ihqA1 ARG 30 H -0.02 0.56 -0.15 -0.55 8.46 8.30 1ihqA1 ARG 30 HA -0.01 -0.02 0.34 -0.75 4.34 3.90 1ihqA1 ARG 30 HB2 -0.01 0.02 0.18 -0.04 1.90 2.04 1ihqA1 ARG 30 HB3 -0.01 0.12 0.13 -0.04 1.80 2.00 1ihqA1 ARG 30 HG2 -0.00 -0.04 0.13 -0.04 1.67 1.71 1ihqA1 ARG 30 HG3 -0.00 -0.04 0.05 -0.04 1.67 1.64 1ihqA1 ARG 30 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 1ihqA1 ARG 30 HD3 -0.00 0.01 -0.12 -0.04 3.22 3.07 1ihqA1 LEU 31 H -0.01 0.32 -0.77 -0.55 8.37 7.36 1ihqA1 LEU 31 HA -0.00 0.01 0.56 -0.75 4.35 4.16 1ihqA1 LEU 31 HB2 -0.00 0.20 0.14 -0.04 1.64 1.93 1ihqA1 LEU 31 HB3 -0.01 0.08 0.31 -0.04 1.64 1.98 1ihqA1 LEU 31 HG -0.00 -0.05 -0.04 -0.04 1.64 1.51 1ihqA1 LEU 31 HD13 -0.00 -0.03 0.05 -0.04 0.93 0.91 1ihqA1 LEU 31 HD23 -0.00 -0.02 -0.02 -0.04 0.89 0.80 1ihqA1 LYS 32 H -0.01 0.79 0.24 -0.55 8.42 8.89 1ihqA1 LYS 32 HA -0.01 -0.07 0.41 -0.75 4.32 3.90 1ihqA1 LYS 32 HB2 -0.01 0.12 0.15 -0.04 1.87 2.09 1ihqA1 LYS 32 HB3 -0.01 -0.04 0.08 -0.04 1.79 1.78 1ihqA1 LYS 32 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1ihqA1 LYS 32 HG3 -0.01 -0.06 0.10 -0.04 1.46 1.45 1ihqA1 LYS 32 HD2 -0.01 0.16 -0.36 -0.04 1.69 1.45 1ihqA1 LYS 32 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.58 1ihqA1 LYS 32 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1ihqA1 LYS 32 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1ihqA1 LYS 33 H -0.01 0.41 -0.54 -0.55 8.42 7.72 1ihqA1 LYS 33 HA -0.01 0.05 0.54 -0.75 4.32 4.15 1ihqA1 LYS 33 HB2 -0.01 -0.04 0.02 -0.04 1.87 1.80 1ihqA1 LYS 33 HB3 -0.01 0.07 0.05 -0.04 1.79 1.85 1ihqA1 LYS 33 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 1ihqA1 LYS 33 HG3 -0.00 0.05 0.04 -0.04 1.46 1.51 1ihqA1 LYS 33 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.61 1ihqA1 LYS 33 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.59 1ihqA1 LYS 33 HE2 -0.00 -0.04 0.02 -0.04 2.99 2.92 1ihqA1 LYS 33 HE3 -0.00 0.06 0.09 -0.04 2.99 3.09 1ihqA1 LEU 34 H -0.01 0.26 -0.17 -0.55 8.37 7.91 1ihqA1 LEU 34 HA -0.00 0.03 0.60 -0.75 4.35 4.23 1ihqA1 LEU 34 HB2 -0.00 0.06 0.18 -0.04 1.64 1.84 1ihqA1 LEU 34 HB3 -0.00 -0.06 0.33 -0.04 1.64 1.87 1ihqA1 LEU 34 HG -0.00 0.00 0.02 -0.04 1.64 1.61 1ihqA1 LEU 34 HD13 -0.00 -0.03 0.00 -0.04 0.93 0.86 1ihqA1 LEU 34 HD23 -0.00 -0.03 -0.09 -0.04 0.89 0.72 1ihqA1 VAL 35 H -0.00 1.04 0.20 -0.55 8.24 8.93 1ihqA1 VAL 35 HA -0.00 -0.01 0.37 -0.75 4.13 3.74 1ihqA1 VAL 35 HB -0.00 -0.11 0.02 -0.04 2.12 1.99 1ihqA1 VAL 35 HG13 -0.00 -0.02 -0.02 -0.04 0.97 0.88 1ihqA1 VAL 35 HG23 -0.00 0.02 0.07 -0.04 0.95 1.00 1ihqA1 GLY 36 H -0.00 0.38 -0.14 -0.55 8.43 8.12 1ihqA1 GLY 36 HA2 -0.00 -0.02 0.32 -0.51 4.01 3.80 1ihqA1 GLY 36 HA3 -0.00 0.06 0.25 -0.51 4.01 3.80 1ihqA1 GLU 37 H -0.00 -0.18 -0.64 -0.55 8.60 7.23 1ihqA1 GLU 37 HA -0.00 0.19 0.46 -0.75 4.29 4.18 1ihqA1 GLU 37 HB2 -0.00 -0.16 0.15 -0.04 2.09 2.04 1ihqA1 GLU 37 HB3 -0.00 0.06 0.04 -0.04 1.99 2.05 1ihqA1 GLU 37 HG2 -0.00 -0.03 -0.04 -0.04 2.34 2.23 1ihqA1 GLU 37 HG3 -0.00 -0.04 -0.12 -0.04 2.34 2.14 1ihqA1 ARG 38 H -0.00 0.03 0.05 -0.55 8.46 7.98 1ihqA1 ARG 38 HA -0.00 0.02 0.20 -0.75 4.34 3.80 1ihqA1 ARG 38 HB2 -0.00 -0.04 -0.06 -0.04 1.90 1.75 1ihqA1 ARG 38 HB3 -0.00 0.15 -0.24 -0.04 1.80 1.66 1ihqA1 ARG 38 HG2 -0.00 -0.01 -0.00 -0.04 1.67 1.61 1ihqA1 ARG 38 HG3 -0.00 0.04 0.06 -0.04 1.67 1.72 1ihqA1 ARG 38 HD2 -0.00 -0.02 0.04 -0.04 3.22 3.20 1ihqA1 ARG 38 HD3 -0.00 -0.02 0.01 -0.04 3.22 3.17