============================================================================= 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 0.041 -7.682 6.742 -99.200 -91.000 HIS 23 0.900 4.981 -0.818 8.606 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ihqB1 GLY 1 H -0.00 0.00 -0.01 -0.55 8.43 7.87 1ihqB1 GLY 1 HA2 -0.00 -0.10 0.14 -0.51 4.01 3.54 1ihqB1 GLY 1 HA3 -0.00 -0.01 0.21 -0.51 4.01 3.70 1ihqB1 ALA 2 H -0.00 0.14 -0.03 -0.55 8.40 7.96 1ihqB1 ALA 2 HA -0.00 -0.00 0.40 -0.75 4.34 3.98 1ihqB1 ALA 2 HB3 -0.00 0.02 -0.10 -0.04 1.41 1.29 1ihqB1 GLY 3 H -0.00 0.17 0.03 -0.55 8.43 8.08 1ihqB1 GLY 3 HA2 0.00 0.05 0.39 -0.51 4.01 3.94 1ihqB1 GLY 3 HA3 -0.00 0.21 0.85 -0.51 4.01 4.56 1ihqB1 SER 4 H -0.00 0.02 -0.15 -0.55 8.46 7.78 1ihqB1 SER 4 HA -0.00 -0.04 0.34 -0.75 4.49 4.04 1ihqB1 SER 4 HB2 0.00 0.04 -0.44 -0.04 3.95 3.51 1ihqB1 SER 4 HB3 -0.00 0.04 0.03 -0.04 3.93 3.96 1ihqB1 SER 5 H -0.00 0.07 -0.04 -0.55 8.46 7.94 1ihqB1 SER 5 HA -0.00 0.02 0.35 -0.75 4.49 4.11 1ihqB1 SER 5 HB2 -0.00 -0.05 0.03 -0.04 3.95 3.88 1ihqB1 SER 5 HB3 -0.00 0.28 0.32 -0.04 3.93 4.49 1ihqB1 SER 6 H -0.00 0.27 0.05 -0.55 8.46 8.23 1ihqB1 SER 6 HA -0.00 0.15 0.64 -0.75 4.49 4.53 1ihqB1 SER 6 HB2 -0.00 -0.13 0.11 -0.04 3.95 3.89 1ihqB1 SER 6 HB3 -0.00 0.03 0.16 -0.04 3.93 4.08 1ihqB1 LEU 7 H -0.00 0.25 0.16 -0.55 8.37 8.24 1ihqB1 LEU 7 HA -0.00 0.18 0.63 -0.75 4.35 4.41 1ihqB1 LEU 7 HB2 -0.00 0.08 0.06 -0.04 1.64 1.74 1ihqB1 LEU 7 HB3 -0.00 0.07 0.08 -0.04 1.64 1.74 1ihqB1 LEU 7 HG -0.00 -0.13 0.10 -0.04 1.64 1.56 1ihqB1 LEU 7 HD13 -0.00 0.03 -0.02 -0.04 0.93 0.90 1ihqB1 LEU 7 HD23 -0.00 0.02 0.05 -0.04 0.89 0.92 1ihqB1 GLU 8 H -0.00 0.08 0.04 -0.55 8.60 8.17 1ihqB1 GLU 8 HA -0.00 0.17 0.45 -0.75 4.29 4.15 1ihqB1 GLU 8 HB2 -0.00 0.10 0.02 -0.04 2.09 2.16 1ihqB1 GLU 8 HB3 -0.00 0.08 0.12 -0.04 1.99 2.14 1ihqB1 GLU 8 HG2 -0.00 0.11 0.10 -0.04 2.34 2.50 1ihqB1 GLU 8 HG3 -0.00 -0.33 0.14 -0.04 2.34 2.11 1ihqB1 ALA 9 H -0.00 0.06 -0.15 -0.55 8.40 7.75 1ihqB1 ALA 9 HA -0.00 0.14 0.44 -0.75 4.34 4.17 1ihqB1 ALA 9 HB3 -0.00 0.03 0.04 -0.04 1.41 1.43 1ihqB1 VAL 10 H -0.00 0.33 -0.22 -0.55 8.24 7.80 1ihqB1 VAL 10 HA -0.00 0.06 0.42 -0.75 4.13 3.85 1ihqB1 VAL 10 HB -0.00 0.06 0.25 -0.04 2.12 2.39 1ihqB1 VAL 10 HG13 -0.00 -0.00 -0.00 -0.04 0.97 0.92 1ihqB1 VAL 10 HG23 -0.00 -0.04 0.10 -0.04 0.95 0.97 1ihqB1 ARG 11 H -0.00 0.24 -0.67 -0.55 8.46 7.48 1ihqB1 ARG 11 HA -0.00 0.03 0.50 -0.75 4.34 4.12 1ihqB1 ARG 11 HB2 -0.00 0.03 0.16 -0.04 1.90 2.05 1ihqB1 ARG 11 HB3 -0.00 0.09 0.35 -0.04 1.80 2.19 1ihqB1 ARG 11 HG2 -0.01 -0.01 -0.38 -0.04 1.67 1.23 1ihqB1 ARG 11 HG3 -0.00 -0.04 0.01 -0.04 1.67 1.60 1ihqB1 ARG 11 HD2 -0.00 -0.01 -0.01 -0.04 3.22 3.16 1ihqB1 ARG 11 HD3 -0.00 -0.03 0.03 -0.04 3.22 3.18 1ihqB1 ARG 12 H -0.00 0.58 0.05 -0.55 8.46 8.53 1ihqB1 ARG 12 HA -0.01 0.04 0.44 -0.75 4.34 4.05 1ihqB1 ARG 12 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.94 1ihqB1 ARG 12 HB3 -0.01 0.02 0.15 -0.04 1.80 1.93 1ihqB1 ARG 12 HG2 -0.00 0.00 0.27 -0.04 1.67 1.89 1ihqB1 ARG 12 HG3 -0.00 0.14 -0.04 -0.04 1.67 1.72 1ihqB1 ARG 12 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 1ihqB1 ARG 12 HD3 -0.00 -0.05 0.01 -0.04 3.22 3.14 1ihqB1 LYS 13 H -0.00 0.31 -0.55 -0.55 8.42 7.62 1ihqB1 LYS 13 HA -0.00 0.07 0.57 -0.75 4.32 4.21 1ihqB1 LYS 13 HB2 -0.00 0.19 0.10 -0.04 1.87 2.11 1ihqB1 LYS 13 HB3 -0.00 0.05 0.08 -0.04 1.79 1.89 1ihqB1 LYS 13 HG2 -0.00 -0.01 -0.01 -0.04 1.46 1.40 1ihqB1 LYS 13 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 1ihqB1 LYS 13 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 1ihqB1 LYS 13 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 1ihqB1 LYS 13 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 1ihqB1 LYS 13 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1ihqB1 ILE 14 H -0.00 0.61 -0.02 -0.55 8.25 8.29 1ihqB1 ILE 14 HA 0.00 0.04 0.51 -0.75 4.18 3.97 1ihqB1 ILE 14 HB 0.00 0.13 0.22 -0.04 1.89 2.19 1ihqB1 ILE 14 HG12 0.00 -0.02 0.08 -0.04 1.49 1.51 1ihqB1 ILE 14 HG13 0.00 -0.01 0.03 -0.04 1.21 1.20 1ihqB1 ILE 14 HG23 -0.00 0.02 0.15 -0.04 0.93 1.05 1ihqB1 ILE 14 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 1ihqB1 ARG 15 H -0.00 0.76 0.01 -0.55 8.46 8.67 1ihqB1 ARG 15 HA -0.01 0.05 0.44 -0.75 4.34 4.07 1ihqB1 ARG 15 HB2 -0.01 0.22 0.15 -0.04 1.90 2.22 1ihqB1 ARG 15 HB3 -0.01 0.02 -0.02 -0.04 1.80 1.75 1ihqB1 ARG 15 HG2 -0.01 -0.02 0.08 -0.04 1.67 1.68 1ihqB1 ARG 15 HG3 -0.01 -0.00 0.02 -0.04 1.67 1.64 1ihqB1 ARG 15 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 1ihqB1 ARG 15 HD3 -0.02 -0.02 0.02 -0.04 3.22 3.16 1ihqB1 SER 16 H -0.01 0.39 -0.39 -0.55 8.46 7.91 1ihqB1 SER 16 HA -0.02 0.02 0.47 -0.75 4.49 4.21 1ihqB1 SER 16 HB2 -0.01 0.04 0.20 -0.04 3.95 4.13 1ihqB1 SER 16 HB3 -0.01 0.05 0.31 -0.04 3.93 4.24 1ihqB1 LEU 17 H 0.00 0.80 -0.04 -0.55 8.37 8.58 1ihqB1 LEU 17 HA 0.01 -0.01 0.40 -0.75 4.35 4.00 1ihqB1 LEU 17 HB2 0.01 0.10 0.20 -0.04 1.64 1.90 1ihqB1 LEU 17 HB3 0.01 -0.06 0.06 -0.04 1.64 1.61 1ihqB1 LEU 17 HG 0.00 0.12 0.16 -0.04 1.64 1.88 1ihqB1 LEU 17 HD13 0.00 -0.03 -0.06 -0.04 0.93 0.80 1ihqB1 LEU 17 HD23 0.01 -0.02 0.03 -0.04 0.89 0.86 1ihqB1 GLN 18 H 0.01 0.44 -0.48 -0.55 8.47 7.90 1ihqB1 GLN 18 HA 0.04 0.01 0.44 -0.75 4.36 4.10 1ihqB1 GLN 18 HB2 0.01 0.16 0.17 -0.04 2.15 2.45 1ihqB1 GLN 18 HB3 0.00 0.13 0.19 -0.04 2.02 2.31 1ihqB1 GLN 18 HG2 0.03 -0.08 -0.01 -0.04 2.40 2.30 1ihqB1 GLN 18 HG3 0.01 -0.02 0.03 -0.04 2.39 2.38 1ihqB1 GLN 18 HE21 -0.01 0.01 0.01 -0.04 6.97 6.93 1ihqB1 GLN 18 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.60 1ihqB1 GLU 19 H 0.01 0.58 -0.02 -0.55 8.60 8.63 1ihqB1 GLU 19 HA 0.07 0.01 0.41 -0.75 4.29 4.02 1ihqB1 GLU 19 HB2 -0.03 0.13 0.22 -0.04 2.09 2.37 1ihqB1 GLU 19 HB3 -0.03 -0.05 0.05 -0.04 1.99 1.92 1ihqB1 GLU 19 HG2 -0.00 -0.06 0.08 -0.04 2.34 2.32 1ihqB1 GLU 19 HG3 -0.01 0.27 0.16 -0.04 2.34 2.71 1ihqB1 GLN 20 H 0.02 0.60 -0.22 -0.55 8.47 8.33 1ihqB1 GLN 20 HA 0.05 0.02 0.49 -0.75 4.36 4.16 1ihqB1 GLN 20 HB2 -0.01 -0.01 0.08 -0.04 2.15 2.17 1ihqB1 GLN 20 HB3 0.02 0.12 0.15 -0.04 2.02 2.27 1ihqB1 GLN 20 HG2 0.03 0.04 -0.20 -0.04 2.40 2.23 1ihqB1 GLN 20 HG3 0.04 -0.11 0.05 -0.04 2.39 2.33 1ihqB1 GLN 20 HE21 0.02 -0.00 -0.03 -0.04 6.97 6.91 1ihqB1 GLN 20 HE22 0.01 -0.00 -0.01 -0.04 7.69 7.64 1ihqB1 ASN 21 H 0.07 0.58 -0.16 -0.55 8.53 8.48 1ihqB1 ASN 21 HA 0.06 -0.00 0.43 -0.75 4.76 4.48 1ihqB1 ASN 21 HB2 0.09 0.21 0.34 -0.04 2.88 3.48 1ihqB1 ASN 21 HB3 0.10 -0.06 0.01 -0.04 2.79 2.80 1ihqB1 ASN 21 HD21 0.03 -0.03 0.00 -0.04 7.03 6.99 1ihqB1 ASN 21 HD22 0.05 -0.01 0.02 -0.04 7.74 7.75 1ihqB1 TYR 22 H 0.24 0.56 -0.12 -0.55 8.29 8.42 1ihqB1 TYR 22 HA 0.02 0.05 0.56 -0.75 4.56 4.44 1ihqB1 TYR 22 HB2 0.05 0.13 0.15 -0.04 3.06 3.35 1ihqB1 TYR 22 HB3 0.07 0.07 0.01 -0.04 2.98 3.08 1ihqB1 TYR 22 HD2 0.01 0.01 -0.01 -0.04 7.15 7.12 1ihqB1 TYR 22 HE2 0.00 0.00 0.00 -0.04 6.85 6.81 1ihqB1 HIS 23 H 0.26 0.32 -0.29 -0.55 8.41 8.15 1ihqB1 HIS 23 HA 0.06 0.07 0.58 -0.75 4.63 4.58 1ihqB1 HIS 23 HB2 0.05 0.13 0.30 -0.04 3.26 3.70 1ihqB1 HIS 23 HB3 0.03 -0.03 0.03 -0.04 3.20 3.19 1ihqB1 HIS 23 HD2 0.07 0.06 0.01 -0.04 6.97 7.07 1ihqB1 HIS 23 HE1 0.02 -0.01 -0.00 -0.04 7.75 7.72 1ihqB1 LEU 24 H 0.11 0.94 0.10 -0.55 8.37 8.97 1ihqB1 LEU 24 HA 0.03 0.05 0.61 -0.75 4.35 4.29 1ihqB1 LEU 24 HB2 0.04 0.18 0.16 -0.04 1.64 1.98 1ihqB1 LEU 24 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 1ihqB1 LEU 24 HG 0.03 -0.03 0.04 -0.04 1.64 1.65 1ihqB1 LEU 24 HD13 0.08 0.07 0.02 -0.04 0.93 1.05 1ihqB1 LEU 24 HD23 0.02 -0.01 -0.00 -0.04 0.89 0.86 1ihqB1 GLU 25 H -0.00 0.34 -0.32 -0.55 8.60 8.07 1ihqB1 GLU 25 HA -0.05 0.04 0.50 -0.75 4.29 4.03 1ihqB1 GLU 25 HB2 -0.06 0.08 0.19 -0.04 2.09 2.27 1ihqB1 GLU 25 HB3 -0.17 -0.04 0.30 -0.04 1.99 2.04 1ihqB1 GLU 25 HG2 -0.22 -0.00 -0.30 -0.04 2.34 1.78 1ihqB1 GLU 25 HG3 -0.11 -0.05 0.04 -0.04 2.34 2.19 1ihqB1 ASN 26 H -0.12 0.49 -0.20 -0.55 8.53 8.16 1ihqB1 ASN 26 HA -0.12 0.06 0.51 -0.75 4.76 4.45 1ihqB1 ASN 26 HB2 -0.12 0.12 0.17 -0.04 2.88 3.01 1ihqB1 ASN 26 HB3 -0.10 -0.05 0.04 -0.04 2.79 2.64 1ihqB1 ASN 26 HD21 -0.04 0.05 0.08 -0.04 7.03 7.08 1ihqB1 ASN 26 HD22 -0.18 -0.12 0.06 -0.04 7.74 7.45 1ihqB1 GLU 27 H -0.05 0.34 -0.33 -0.55 8.60 8.01 1ihqB1 GLU 27 HA -0.04 0.06 0.44 -0.75 4.29 4.00 1ihqB1 GLU 27 HB2 -0.01 0.19 0.20 -0.04 2.09 2.43 1ihqB1 GLU 27 HB3 0.00 -0.05 0.22 -0.04 1.99 2.12 1ihqB1 GLU 27 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.26 1ihqB1 GLU 27 HG3 -0.00 -0.04 -0.12 -0.04 2.34 2.13 1ihqB1 VAL 28 H -0.02 0.74 -0.09 -0.55 8.24 8.32 1ihqB1 VAL 28 HA -0.01 0.00 0.45 -0.75 4.13 3.82 1ihqB1 VAL 28 HB -0.01 0.21 0.23 -0.04 2.12 2.50 1ihqB1 VAL 28 HG13 -0.03 0.03 0.07 -0.04 0.97 1.00 1ihqB1 VAL 28 HG23 -0.01 -0.03 0.05 -0.04 0.95 0.92 1ihqB1 ALA 29 H -0.04 0.53 -0.19 -0.55 8.40 8.15 1ihqB1 ALA 29 HA -0.03 0.00 0.36 -0.75 4.34 3.92 1ihqB1 ALA 29 HB3 -0.06 0.02 0.13 -0.04 1.41 1.47 1ihqB1 ARG 30 H -0.04 0.57 -0.24 -0.55 8.46 8.20 1ihqB1 ARG 30 HA -0.02 0.02 0.40 -0.75 4.34 3.99 1ihqB1 ARG 30 HB2 -0.03 0.05 0.15 -0.04 1.90 2.02 1ihqB1 ARG 30 HB3 -0.03 0.10 0.10 -0.04 1.80 1.93 1ihqB1 ARG 30 HG2 -0.02 -0.05 0.13 -0.04 1.67 1.69 1ihqB1 ARG 30 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.64 1ihqB1 ARG 30 HD2 -0.02 -0.01 0.00 -0.04 3.22 3.15 1ihqB1 ARG 30 HD3 -0.02 0.01 -0.05 -0.04 3.22 3.12 1ihqB1 LEU 31 H -0.02 0.31 -0.55 -0.55 8.37 7.56 1ihqB1 LEU 31 HA -0.01 0.00 0.55 -0.75 4.35 4.14 1ihqB1 LEU 31 HB2 -0.01 0.21 0.17 -0.04 1.64 1.96 1ihqB1 LEU 31 HB3 -0.01 0.02 0.32 -0.04 1.64 1.93 1ihqB1 LEU 31 HG -0.01 -0.03 -0.09 -0.04 1.64 1.48 1ihqB1 LEU 31 HD13 -0.00 -0.01 0.02 -0.04 0.93 0.89 1ihqB1 LEU 31 HD23 -0.00 -0.02 -0.01 -0.04 0.89 0.82 1ihqB1 LYS 32 H -0.01 0.72 0.19 -0.55 8.42 8.76 1ihqB1 LYS 32 HA -0.01 -0.02 0.34 -0.75 4.32 3.88 1ihqB1 LYS 32 HB2 -0.01 0.00 0.06 -0.04 1.87 1.88 1ihqB1 LYS 32 HB3 -0.01 -0.07 0.11 -0.04 1.79 1.78 1ihqB1 LYS 32 HG2 -0.02 0.25 0.21 -0.04 1.46 1.86 1ihqB1 LYS 32 HG3 -0.02 0.00 -0.04 -0.04 1.46 1.36 1ihqB1 LYS 32 HD2 -0.02 -0.07 -0.08 -0.04 1.69 1.47 1ihqB1 LYS 32 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1ihqB1 LYS 32 HE2 -0.01 0.11 -0.02 -0.04 2.99 3.02 1ihqB1 LYS 32 HE3 -0.02 -0.11 -0.21 -0.04 2.99 2.61 1ihqB1 LYS 33 H -0.01 0.25 -0.80 -0.55 8.42 7.30 1ihqB1 LYS 33 HA -0.01 0.06 0.55 -0.75 4.32 4.16 1ihqB1 LYS 33 HB2 -0.02 0.04 0.07 -0.04 1.87 1.92 1ihqB1 LYS 33 HB3 -0.02 0.02 0.13 -0.04 1.79 1.88 1ihqB1 LYS 33 HG2 -0.01 0.02 -0.13 -0.04 1.46 1.30 1ihqB1 LYS 33 HG3 -0.01 -0.04 0.04 -0.04 1.46 1.41 1ihqB1 LYS 33 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 1ihqB1 LYS 33 HD3 -0.01 -0.04 -0.03 -0.04 1.68 1.56 1ihqB1 LYS 33 HE2 -0.01 -0.03 -0.01 -0.04 2.99 2.89 1ihqB1 LYS 33 HE3 -0.01 0.02 -0.02 -0.04 2.99 2.94 1ihqB1 LEU 34 H -0.01 0.52 0.02 -0.55 8.37 8.35 1ihqB1 LEU 34 HA -0.01 -0.01 0.49 -0.75 4.35 4.07 1ihqB1 LEU 34 HB2 -0.01 0.20 0.26 -0.04 1.64 2.06 1ihqB1 LEU 34 HB3 -0.01 -0.07 0.23 -0.04 1.64 1.76 1ihqB1 LEU 34 HG -0.01 -0.03 0.07 -0.04 1.64 1.64 1ihqB1 LEU 34 HD13 -0.01 -0.02 0.01 -0.04 0.93 0.87 1ihqB1 LEU 34 HD23 -0.00 -0.01 -0.13 -0.04 0.89 0.70 1ihqB1 VAL 35 H -0.01 0.85 0.10 -0.55 8.24 8.63 1ihqB1 VAL 35 HA -0.00 -0.06 0.34 -0.75 4.13 3.65 1ihqB1 VAL 35 HB -0.00 -0.09 -0.07 -0.04 2.12 1.91 1ihqB1 VAL 35 HG13 -0.00 0.02 -0.07 -0.04 0.97 0.87 1ihqB1 VAL 35 HG23 -0.01 0.04 -0.05 -0.04 0.95 0.89 1ihqB1 GLY 36 H -0.01 0.36 -0.41 -0.55 8.43 7.82 1ihqB1 GLY 36 HA2 -0.01 0.04 0.37 -0.51 4.01 3.90 1ihqB1 GLY 36 HA3 -0.00 0.03 0.38 -0.51 4.01 3.90 1ihqB1 GLU 37 H -0.00 0.79 -0.03 -0.55 8.60 8.81 1ihqB1 GLU 37 HA -0.00 0.03 0.30 -0.75 4.29 3.86 1ihqB1 GLU 37 HB2 -0.00 0.10 0.08 -0.04 2.09 2.22 1ihqB1 GLU 37 HB3 -0.00 -0.15 0.09 -0.04 1.99 1.89 1ihqB1 GLU 37 HG2 -0.00 0.02 0.08 -0.04 2.34 2.40 1ihqB1 GLU 37 HG3 -0.00 0.05 0.09 -0.04 2.34 2.44 1ihqB1 ARG 38 H -0.00 0.03 0.04 -0.55 8.46 7.97 1ihqB1 ARG 38 HA -0.00 0.00 0.19 -0.75 4.34 3.78 1ihqB1 ARG 38 HB2 -0.00 -0.04 -0.04 -0.04 1.90 1.78 1ihqB1 ARG 38 HB3 -0.00 0.10 -0.38 -0.04 1.80 1.48 1ihqB1 ARG 38 HG2 -0.00 -0.02 0.05 -0.04 1.67 1.66 1ihqB1 ARG 38 HG3 -0.00 -0.04 -0.01 -0.04 1.67 1.58 1ihqB1 ARG 38 HD2 -0.00 -0.06 -0.02 -0.04 3.22 3.10 1ihqB1 ARG 38 HD3 -0.00 0.16 -0.01 -0.04 3.22 3.33