============================================================================= 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 14 0.840 6.368 -7.291 3.899 -99.200 -91.000 TYR 19 0.840 -2.977 -0.513 1.713 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A22 GLY 1 HA2 -0.08 0.06 0.15 -0.51 4.01 3.64 2rn5A22 GLY 1 HA3 -0.48 -0.05 0.23 -0.51 4.01 3.21 2rn5A22 ILE 2 H -0.41 0.17 0.10 -0.55 8.25 7.56 2rn5A22 ILE 2 HA -0.03 0.16 0.60 -0.75 4.18 4.16 2rn5A22 ILE 2 HB -0.02 -0.07 0.05 -0.04 1.89 1.80 2rn5A22 ILE 2 HG12 -0.13 -0.02 -0.01 -0.04 1.49 1.29 2rn5A22 ILE 2 HG13 -0.06 0.00 -0.04 -0.04 1.21 1.07 2rn5A22 ILE 2 HG23 0.07 0.02 -0.08 -0.04 0.93 0.90 2rn5A22 ILE 2 HD13 -0.32 0.03 0.06 -0.04 0.88 0.61 2rn5A22 VAL 3 H -0.11 0.20 -0.10 -0.55 8.24 7.68 2rn5A22 VAL 3 HA -0.04 0.05 0.26 -0.75 4.13 3.65 2rn5A22 VAL 3 HB -0.05 0.05 0.04 -0.04 2.12 2.11 2rn5A22 VAL 3 HG13 -0.03 0.02 -0.05 -0.04 0.97 0.87 2rn5A22 VAL 3 HG23 -0.07 0.01 0.04 -0.04 0.95 0.89 2rn5A22 GLU 4 H -0.04 0.18 -0.29 -0.55 8.60 7.90 2rn5A22 GLU 4 HA -0.01 0.08 0.28 -0.75 4.29 3.88 2rn5A22 GLU 4 HB2 -0.01 0.11 -0.07 -0.04 2.09 2.08 2rn5A22 GLU 4 HB3 -0.01 0.01 0.08 -0.04 1.99 2.03 2rn5A22 GLU 4 HG2 -0.01 0.02 -0.01 -0.04 2.34 2.30 2rn5A22 GLU 4 HG3 -0.02 -0.06 -0.05 -0.04 2.34 2.17 2rn5A22 GLN 5 H -0.01 0.26 -0.68 -0.55 8.47 7.49 2rn5A22 GLN 5 HA 0.00 0.13 0.80 -0.75 4.36 4.54 2rn5A22 GLN 5 HB2 0.01 0.02 0.02 -0.04 2.15 2.16 2rn5A22 GLN 5 HB3 0.01 0.01 0.15 -0.04 2.02 2.16 2rn5A22 GLN 5 HG2 0.02 0.06 -0.39 -0.04 2.40 2.04 2rn5A22 GLN 5 HG3 0.02 -0.03 -0.01 -0.04 2.39 2.33 2rn5A22 GLN 5 HE21 0.03 0.55 0.19 -0.04 6.97 7.69 2rn5A22 GLN 5 HE22 0.04 -0.12 0.06 -0.04 7.69 7.63 2rn5A22 CYS 6 H -0.01 0.58 0.14 -0.55 8.50 8.67 2rn5A22 CYS 6 HA 0.01 0.04 0.09 -0.75 4.58 3.96 2rn5A22 CYS 6 HB2 -0.01 0.00 0.02 -0.04 2.97 2.94 2rn5A22 CYS 6 HB3 -0.00 -0.00 -0.03 -0.04 2.97 2.90 2rn5A22 CYS 7 H -0.01 0.34 -0.24 -0.55 8.50 8.04 2rn5A22 CYS 7 HA -0.00 0.04 0.45 -0.75 4.58 4.31 2rn5A22 CYS 7 HB2 -0.01 0.08 0.02 -0.04 2.97 3.02 2rn5A22 CYS 7 HB3 -0.01 -0.03 0.04 -0.04 2.97 2.93 2rn5A22 THR 8 H -0.00 0.26 -0.23 -0.55 8.28 7.76 2rn5A22 THR 8 HA -0.00 0.10 0.78 -0.75 4.39 4.52 2rn5A22 THR 8 HB 0.00 -0.04 -0.00 -0.04 4.32 4.23 2rn5A22 THR 8 HG23 -0.00 -0.02 -0.16 -0.04 1.22 1.00 2rn5A22 SER 9 H 0.00 0.49 0.19 -0.55 8.46 8.60 2rn5A22 SER 9 HA 0.01 0.09 0.72 -0.75 4.49 4.54 2rn5A22 SER 9 HB2 0.01 0.04 0.06 -0.04 3.95 4.02 2rn5A22 SER 9 HB3 0.01 -0.08 0.15 -0.04 3.93 3.97 2rn5A22 ILE 10 H 0.01 0.08 0.12 -0.55 8.25 7.91 2rn5A22 ILE 10 HA 0.01 0.15 0.73 -0.75 4.18 4.32 2rn5A22 ILE 10 HB 0.01 -0.04 0.11 -0.04 1.89 1.94 2rn5A22 ILE 10 HG12 0.01 0.05 0.01 -0.04 1.49 1.52 2rn5A22 ILE 10 HG13 0.01 -0.01 -0.04 -0.04 1.21 1.13 2rn5A22 ILE 10 HG23 0.02 -0.01 -0.06 -0.04 0.93 0.83 2rn5A22 ILE 10 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 2rn5A22 CYS 11 H 0.02 0.24 0.18 -0.55 8.50 8.39 2rn5A22 CYS 11 HA 0.04 0.14 0.53 -0.75 4.58 4.53 2rn5A22 CYS 11 HB2 0.04 -0.08 0.14 -0.04 2.97 3.03 2rn5A22 CYS 11 HB3 0.02 0.08 -0.21 -0.04 2.97 2.82 2rn5A22 SER 12 H 0.05 0.19 0.18 -0.55 8.46 8.34 2rn5A22 SER 12 HA 0.05 0.24 0.86 -0.75 4.49 4.88 2rn5A22 SER 12 HB2 0.08 -0.04 0.11 -0.04 3.95 4.06 2rn5A22 SER 12 HB3 0.06 0.17 -0.15 -0.04 3.93 3.97 2rn5A22 LEU 13 H 0.06 0.26 0.18 -0.55 8.37 8.32 2rn5A22 LEU 13 HA 0.04 0.11 0.49 -0.75 4.35 4.25 2rn5A22 LEU 13 HB2 0.06 0.02 0.13 -0.04 1.64 1.81 2rn5A22 LEU 13 HB3 0.04 0.06 0.11 -0.04 1.64 1.81 2rn5A22 LEU 13 HG 0.03 -0.01 0.12 -0.04 1.64 1.75 2rn5A22 LEU 13 HD13 0.03 0.03 0.03 -0.04 0.93 0.98 2rn5A22 LEU 13 HD23 0.02 0.01 -0.02 -0.04 0.89 0.87 2rn5A22 TYR 14 H 0.18 0.08 -0.14 -0.55 8.29 7.85 2rn5A22 TYR 14 HA 0.01 0.13 0.46 -0.75 4.56 4.41 2rn5A22 TYR 14 HB2 0.01 0.03 0.08 -0.04 3.06 3.14 2rn5A22 TYR 14 HB3 0.01 -0.03 0.04 -0.04 2.98 2.96 2rn5A22 TYR 14 HD2 0.00 -0.02 -0.07 -0.04 7.15 7.03 2rn5A22 TYR 14 HE2 -0.00 0.03 -0.03 -0.04 6.85 6.80 2rn5A22 GLN 15 H 0.11 0.06 -0.33 -0.55 8.47 7.77 2rn5A22 GLN 15 HA -0.06 0.14 0.59 -0.75 4.36 4.28 2rn5A22 GLN 15 HB2 0.07 -0.09 0.19 -0.04 2.15 2.28 2rn5A22 GLN 15 HB3 0.07 0.05 0.08 -0.04 2.02 2.18 2rn5A22 GLN 15 HG2 0.07 0.08 0.02 -0.04 2.40 2.54 2rn5A22 GLN 15 HG3 0.16 -0.08 -0.04 -0.04 2.39 2.39 2rn5A22 GLN 15 HE21 0.09 -0.12 0.01 -0.04 6.97 6.92 2rn5A22 GLN 15 HE22 0.06 0.14 -0.02 -0.04 7.69 7.83 2rn5A22 LEU 16 H 0.04 0.27 -0.14 -0.55 8.37 7.99 2rn5A22 LEU 16 HA 0.09 0.07 0.60 -0.75 4.35 4.35 2rn5A22 LEU 16 HB2 0.03 0.08 0.19 -0.04 1.64 1.90 2rn5A22 LEU 16 HB3 0.03 0.01 0.03 -0.04 1.64 1.67 2rn5A22 LEU 16 HG 0.03 0.10 -0.05 -0.04 1.64 1.68 2rn5A22 LEU 16 HD13 0.02 -0.00 -0.04 -0.04 0.93 0.86 2rn5A22 LEU 16 HD23 0.02 -0.00 -0.07 -0.04 0.89 0.79 2rn5A22 GLU 17 H -0.02 0.58 -0.00 -0.55 8.60 8.61 2rn5A22 GLU 17 HA -0.02 -0.00 0.40 -0.75 4.29 3.91 2rn5A22 GLU 17 HB2 -0.15 0.12 0.16 -0.04 2.09 2.17 2rn5A22 GLU 17 HB3 -0.09 0.01 0.02 -0.04 1.99 1.89 2rn5A22 GLU 17 HG2 -0.00 -0.03 0.05 -0.04 2.34 2.32 2rn5A22 GLU 17 HG3 0.01 0.10 0.04 -0.04 2.34 2.45 2rn5A22 ASN 18 H -0.15 0.20 -0.52 -0.55 8.53 7.51 2rn5A22 ASN 18 HA -0.22 0.05 0.37 -0.75 4.76 4.20 2rn5A22 ASN 18 HB2 -0.27 -0.00 0.12 -0.04 2.88 2.70 2rn5A22 ASN 18 HB3 -0.19 0.16 0.05 -0.04 2.79 2.77 2rn5A22 ASN 18 HD21 -0.22 -0.01 0.06 -0.04 7.03 6.82 2rn5A22 ASN 18 HD22 -0.20 -0.02 0.04 -0.04 7.74 7.52 2rn5A22 TYR 19 H 0.06 0.37 -0.46 -0.55 8.29 7.71 2rn5A22 TYR 19 HA -0.03 0.15 0.73 -0.75 4.56 4.65 2rn5A22 TYR 19 HB2 -0.03 0.06 0.11 -0.04 3.06 3.17 2rn5A22 TYR 19 HB3 -0.02 -0.06 0.17 -0.04 2.98 3.02 2rn5A22 TYR 19 HD2 -0.03 0.09 0.03 -0.04 7.15 7.20 2rn5A22 TYR 19 HE2 -0.02 0.01 -0.04 -0.04 6.85 6.76 2rn5A22 CYS 20 H -0.00 0.42 -0.18 -0.55 8.50 8.19 2rn5A22 CYS 20 HA 0.03 0.03 0.74 -0.75 4.58 4.63 2rn5A22 CYS 20 HB2 -0.01 0.16 0.13 -0.04 2.97 3.20 2rn5A22 CYS 20 HB3 0.00 -0.10 0.04 -0.04 2.97 2.86 2rn5A22 ASN 21 H 0.01 0.10 0.06 -0.55 8.53 8.15 2rn5A22 ASN 21 HA -0.00 0.16 0.33 -0.75 4.76 4.49 2rn5A22 ASN 21 HB2 0.00 -0.02 0.09 -0.04 2.88 2.92 2rn5A22 ASN 21 HB3 0.00 0.02 0.06 -0.04 2.79 2.83 2rn5A22 ASN 21 HD21 0.01 -0.02 0.04 -0.04 7.03 7.02 2rn5A22 ASN 21 HD22 0.01 0.01 0.02 -0.04 7.74 7.75