============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 8 0.900 -0.832 57.324 -17.027 -99.200 -91.000 TYR 14 0.840 15.587 64.879 -4.187 -99.200 -91.000 TYR 19 0.840 3.059 64.600 -7.336 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gkyA1 GLY 1 HA2 0.06 0.05 0.20 -0.51 4.01 3.81 3gkyA1 GLY 1 HA3 -0.04 -0.06 0.18 -0.51 4.01 3.57 3gkyA1 ILE 2 H -0.40 0.18 0.10 -0.55 8.25 7.58 3gkyA1 ILE 2 HA -0.54 0.14 0.38 -0.75 4.18 3.40 3gkyA1 ILE 2 HB -1.83 0.09 0.11 -0.04 1.89 0.21 3gkyA1 ILE 2 HG12 -0.28 -0.05 -0.08 -0.04 1.49 1.04 3gkyA1 ILE 2 HG13 -0.46 0.02 0.05 -0.04 1.21 0.78 3gkyA1 ILE 2 HG23 -0.32 0.00 -0.03 -0.04 0.93 0.55 3gkyA1 ILE 2 HD13 -0.21 0.02 0.01 -0.04 0.88 0.66 3gkyA1 VAL 3 H -0.21 0.09 -0.25 -0.55 8.24 7.33 3gkyA1 VAL 3 HA -0.20 0.13 0.49 -0.75 4.13 3.79 3gkyA1 VAL 3 HB -0.21 -0.02 0.10 -0.04 2.12 1.94 3gkyA1 VAL 3 HG13 -0.44 0.02 -0.14 -0.04 0.97 0.37 3gkyA1 VAL 3 HG23 -0.13 0.02 0.02 -0.04 0.95 0.81 3gkyA1 GLU 4 H -0.20 0.18 -0.06 -0.55 8.60 7.97 3gkyA1 GLU 4 HA -0.31 0.01 0.38 -0.75 4.29 3.62 3gkyA1 GLU 4 HB2 -0.02 -0.04 0.10 -0.04 2.09 2.09 3gkyA1 GLU 4 HB3 -0.02 0.17 0.05 -0.04 1.99 2.15 3gkyA1 GLU 4 HG2 0.18 -0.02 0.04 -0.04 2.34 2.49 3gkyA1 GLU 4 HG3 0.07 0.01 -0.01 -0.04 2.34 2.37 3gkyA1 GLN 5 H -0.07 0.22 -0.56 -0.55 8.47 7.51 3gkyA1 GLN 5 HA 0.03 0.10 0.47 -0.75 4.36 4.21 3gkyA1 GLN 5 HB2 0.07 0.10 0.01 -0.04 2.15 2.29 3gkyA1 GLN 5 HB3 0.03 -0.01 0.02 -0.04 2.02 2.02 3gkyA1 GLN 5 HG2 0.11 -0.06 -0.19 -0.04 2.40 2.22 3gkyA1 GLN 5 HG3 0.07 -0.01 -0.02 -0.04 2.39 2.39 3gkyA1 GLN 5 HE21 0.12 0.01 -0.04 -0.04 6.97 7.02 3gkyA1 GLN 5 HE22 0.24 -0.05 -0.09 -0.04 7.69 7.75 3gkyA1 CYS 6 H -0.08 0.47 -0.01 -0.55 8.50 8.33 3gkyA1 CYS 6 HA 0.01 0.19 0.95 -0.75 4.58 4.98 3gkyA1 CYS 6 HB2 -0.08 0.14 0.12 -0.04 2.97 3.10 3gkyA1 CYS 6 HB3 -0.02 -0.06 0.06 -0.04 2.97 2.91 3gkyA1 CYS 7 H -0.10 0.58 0.26 -0.55 8.50 8.70 3gkyA1 CYS 7 HA 0.00 0.17 0.93 -0.75 4.58 4.92 3gkyA1 CYS 7 HB2 -0.06 -0.06 0.07 -0.04 2.97 2.87 3gkyA1 CYS 7 HB3 -0.18 0.00 0.18 -0.04 2.97 2.93 3gkyA1 HIS 8 H -0.05 0.37 0.13 -0.55 8.41 8.32 3gkyA1 HIS 8 HA -0.00 0.05 0.53 -0.75 4.63 4.46 3gkyA1 HIS 8 HB2 -0.00 0.20 0.20 -0.04 3.26 3.61 3gkyA1 HIS 8 HB3 -0.00 -0.03 0.09 -0.04 3.20 3.22 3gkyA1 HIS 8 HD2 -0.01 0.04 -0.26 -0.04 6.97 6.70 3gkyA1 HIS 8 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 3gkyA1 SER 9 H 0.06 0.12 -0.49 -0.55 8.46 7.60 3gkyA1 SER 9 HA 0.04 0.08 0.62 -0.75 4.49 4.47 3gkyA1 SER 9 HB2 0.04 0.16 -0.05 -0.04 3.95 4.06 3gkyA1 SER 9 HB3 0.03 -0.07 0.07 -0.04 3.93 3.93 3gkyA1 ILE 10 H 0.02 0.07 0.10 -0.55 8.25 7.89 3gkyA1 ILE 10 HA 0.02 0.19 0.69 -0.75 4.18 4.32 3gkyA1 ILE 10 HB 0.02 -0.05 0.11 -0.04 1.89 1.92 3gkyA1 ILE 10 HG12 0.02 0.06 -0.04 -0.04 1.49 1.49 3gkyA1 ILE 10 HG13 0.02 -0.04 -0.04 -0.04 1.21 1.11 3gkyA1 ILE 10 HG23 0.02 -0.00 -0.06 -0.04 0.93 0.84 3gkyA1 ILE 10 HD13 0.01 -0.01 0.00 -0.04 0.88 0.84 3gkyA1 CYS 11 H 0.02 0.21 0.26 -0.55 8.50 8.45 3gkyA1 CYS 11 HA 0.04 0.17 0.96 -0.75 4.58 4.99 3gkyA1 CYS 11 HB2 0.07 -0.14 0.03 -0.04 2.97 2.89 3gkyA1 CYS 11 HB3 0.04 0.36 -0.23 -0.04 2.97 3.10 3gkyA1 SER 12 H 0.06 0.09 0.17 -0.55 8.46 8.24 3gkyA1 SER 12 HA 0.04 0.28 0.82 -0.75 4.49 4.88 3gkyA1 SER 12 HB2 0.06 0.00 0.12 -0.04 3.95 4.09 3gkyA1 SER 12 HB3 0.05 -0.08 0.18 -0.04 3.93 4.03 3gkyA1 LEU 13 H 0.08 0.22 0.18 -0.55 8.37 8.31 3gkyA1 LEU 13 HA 0.07 0.13 0.40 -0.75 4.35 4.19 3gkyA1 LEU 13 HB2 0.07 0.07 0.15 -0.04 1.64 1.89 3gkyA1 LEU 13 HB3 0.16 -0.04 0.15 -0.04 1.64 1.86 3gkyA1 LEU 13 HG 0.07 0.01 -0.19 -0.04 1.64 1.49 3gkyA1 LEU 13 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 3gkyA1 LEU 13 HD23 0.08 0.01 0.00 -0.04 0.89 0.94 3gkyA1 TYR 14 H 0.30 0.06 -0.19 -0.55 8.29 7.91 3gkyA1 TYR 14 HA 0.00 0.12 0.40 -0.75 4.56 4.33 3gkyA1 TYR 14 HB2 0.01 -0.08 0.07 -0.04 3.06 3.02 3gkyA1 TYR 14 HB3 -0.00 0.08 -0.10 -0.04 2.98 2.92 3gkyA1 TYR 14 HD2 -0.00 -0.05 -0.02 -0.04 7.15 7.04 3gkyA1 TYR 14 HE2 -0.00 0.02 -0.01 -0.04 6.85 6.82 3gkyA1 GLN 15 H 0.14 0.02 -0.27 -0.55 8.47 7.81 3gkyA1 GLN 15 HA 0.07 0.10 0.42 -0.75 4.36 4.19 3gkyA1 GLN 15 HB2 0.10 0.08 0.12 -0.04 2.15 2.41 3gkyA1 GLN 15 HB3 0.12 0.08 -0.00 -0.04 2.02 2.18 3gkyA1 GLN 15 HG2 0.07 0.08 0.02 -0.04 2.40 2.53 3gkyA1 GLN 15 HG3 0.08 -0.15 0.10 -0.04 2.39 2.38 3gkyA1 GLN 15 HE21 0.05 0.16 0.05 -0.04 6.97 7.18 3gkyA1 GLN 15 HE22 0.07 0.01 0.01 -0.04 7.69 7.73 3gkyA1 VAL 16 H 0.10 0.50 -0.14 -0.55 8.24 8.16 3gkyA1 VAL 16 HA 0.22 0.04 0.38 -0.75 4.13 4.02 3gkyA1 VAL 16 HB 0.07 0.09 0.11 -0.04 2.12 2.34 3gkyA1 VAL 16 HG13 0.05 -0.01 -0.12 -0.04 0.97 0.85 3gkyA1 VAL 16 HG23 0.05 0.02 -0.06 -0.04 0.95 0.92 3gkyA1 GLU 17 H 0.04 0.39 -0.33 -0.55 8.60 8.15 3gkyA1 GLU 17 HA 0.01 0.01 0.38 -0.75 4.29 3.93 3gkyA1 GLU 17 HB2 -0.06 0.11 0.14 -0.04 2.09 2.24 3gkyA1 GLU 17 HB3 -0.12 0.12 0.07 -0.04 1.99 2.02 3gkyA1 GLU 17 HG2 -0.11 0.00 0.04 -0.04 2.34 2.23 3gkyA1 GLU 17 HG3 -0.06 -0.04 0.09 -0.04 2.34 2.30 3gkyA1 ASN 18 H -0.06 0.37 -0.53 -0.55 8.53 7.77 3gkyA1 ASN 18 HA -0.16 0.04 0.47 -0.75 4.76 4.36 3gkyA1 ASN 18 HB2 -0.49 0.20 0.08 -0.04 2.88 2.62 3gkyA1 ASN 18 HB3 -0.44 -0.05 0.09 -0.04 2.79 2.35 3gkyA1 ASN 18 HD21 -0.01 -0.09 -0.04 -0.04 7.03 6.84 3gkyA1 ASN 18 HD22 -0.08 0.04 0.08 -0.04 7.74 7.74 3gkyA1 TYR 19 H 0.04 0.37 -0.48 -0.55 8.29 7.67 3gkyA1 TYR 19 HA -0.01 0.17 0.79 -0.75 4.56 4.76 3gkyA1 TYR 19 HB2 -0.01 0.15 0.10 -0.04 3.06 3.25 3gkyA1 TYR 19 HB3 -0.01 -0.09 0.17 -0.04 2.98 3.01 3gkyA1 TYR 19 HD2 -0.01 0.10 0.06 -0.04 7.15 7.26 3gkyA1 TYR 19 HE2 -0.01 0.01 -0.09 -0.04 6.85 6.72 3gkyA1 CYS 20 H -0.01 0.33 -0.30 -0.55 8.50 7.98 3gkyA1 CYS 20 HA 0.03 0.07 0.57 -0.75 4.58 4.49 3gkyA1 CYS 20 HB2 -0.02 0.10 0.06 -0.04 2.97 3.07 3gkyA1 CYS 20 HB3 -0.01 -0.07 0.09 -0.04 2.97 2.94 3gkyA1 ASN 21 H 0.00 0.11 0.05 -0.55 8.53 8.15 3gkyA1 ASN 21 HA 0.00 0.15 0.25 -0.75 4.76 4.42 3gkyA1 ASN 21 HB2 -0.00 -0.02 0.10 -0.04 2.88 2.92 3gkyA1 ASN 21 HB3 -0.00 0.02 0.07 -0.04 2.79 2.83 3gkyA1 ASN 21 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 3gkyA1 ASN 21 HD22 0.00 -0.01 0.03 -0.04 7.74 7.72