============================================================================= 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 6.150 -6.583 5.145 -99.200 -91.000 TYR 19 0.840 -2.678 0.099 1.020 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A1 GLY 1 HA2 -0.02 -0.00 0.21 -0.51 4.01 3.69 2rn5A1 GLY 1 HA3 -0.05 -0.01 0.14 -0.51 4.01 3.58 2rn5A1 ILE 2 H -0.35 0.20 0.08 -0.55 8.25 7.63 2rn5A1 ILE 2 HA -0.07 0.09 0.17 -0.75 4.18 3.62 2rn5A1 ILE 2 HB -0.43 0.09 0.10 -0.04 1.89 1.61 2rn5A1 ILE 2 HG12 -0.10 -0.03 -0.05 -0.04 1.49 1.27 2rn5A1 ILE 2 HG13 -0.03 -0.04 0.09 -0.04 1.21 1.19 2rn5A1 ILE 2 HG23 -0.57 0.02 0.01 -0.04 0.93 0.35 2rn5A1 ILE 2 HD13 0.07 0.01 -0.10 -0.04 0.88 0.82 2rn5A1 VAL 3 H -0.13 0.13 -0.36 -0.55 8.24 7.34 2rn5A1 VAL 3 HA -0.06 0.02 0.42 -0.75 4.13 3.76 2rn5A1 VAL 3 HB -0.06 0.04 0.02 -0.04 2.12 2.08 2rn5A1 VAL 3 HG13 -0.03 0.02 -0.12 -0.04 0.97 0.79 2rn5A1 VAL 3 HG23 -0.06 0.00 0.01 -0.04 0.95 0.86 2rn5A1 GLU 4 H -0.04 0.54 -0.13 -0.55 8.60 8.42 2rn5A1 GLU 4 HA -0.02 0.05 0.35 -0.75 4.29 3.92 2rn5A1 GLU 4 HB2 -0.01 0.21 0.07 -0.04 2.09 2.31 2rn5A1 GLU 4 HB3 -0.01 -0.03 0.10 -0.04 1.99 2.02 2rn5A1 GLU 4 HG2 -0.02 -0.07 0.02 -0.04 2.34 2.23 2rn5A1 GLU 4 HG3 -0.01 0.03 0.03 -0.04 2.34 2.35 2rn5A1 GLN 5 H -0.03 0.30 -0.66 -0.55 8.47 7.54 2rn5A1 GLN 5 HA 0.00 0.14 0.79 -0.75 4.36 4.54 2rn5A1 GLN 5 HB2 0.01 0.00 -0.01 -0.04 2.15 2.11 2rn5A1 GLN 5 HB3 -0.00 0.00 0.13 -0.04 2.02 2.11 2rn5A1 GLN 5 HG2 0.01 0.06 -0.39 -0.04 2.40 2.04 2rn5A1 GLN 5 HG3 0.01 -0.02 -0.00 -0.04 2.39 2.34 2rn5A1 GLN 5 HE21 0.03 0.55 0.19 -0.04 6.97 7.70 2rn5A1 GLN 5 HE22 0.04 -0.12 0.06 -0.04 7.69 7.63 2rn5A1 CYS 6 H -0.02 0.54 0.15 -0.55 8.50 8.62 2rn5A1 CYS 6 HA -0.00 0.03 0.03 -0.75 4.58 3.88 2rn5A1 CYS 6 HB2 -0.03 0.00 0.04 -0.04 2.97 2.93 2rn5A1 CYS 6 HB3 -0.02 0.01 -0.05 -0.04 2.97 2.88 2rn5A1 CYS 7 H -0.02 0.37 -0.18 -0.55 8.50 8.13 2rn5A1 CYS 7 HA -0.01 0.05 0.41 -0.75 4.58 4.27 2rn5A1 CYS 7 HB2 -0.02 -0.08 0.12 -0.04 2.97 2.95 2rn5A1 CYS 7 HB3 -0.01 0.06 0.03 -0.04 2.97 3.00 2rn5A1 THR 8 H -0.01 0.13 -0.24 -0.55 8.28 7.61 2rn5A1 THR 8 HA -0.00 0.11 0.75 -0.75 4.39 4.49 2rn5A1 THR 8 HB -0.00 -0.04 0.00 -0.04 4.32 4.24 2rn5A1 THR 8 HG23 -0.00 -0.02 -0.12 -0.04 1.22 1.04 2rn5A1 SER 9 H -0.00 0.46 0.10 -0.55 8.46 8.48 2rn5A1 SER 9 HA 0.00 0.11 0.72 -0.75 4.49 4.57 2rn5A1 SER 9 HB2 0.00 -0.02 0.03 -0.04 3.95 3.92 2rn5A1 SER 9 HB3 0.01 0.09 0.08 -0.04 3.93 4.07 2rn5A1 ILE 10 H 0.01 0.09 0.13 -0.55 8.25 7.93 2rn5A1 ILE 10 HA 0.01 0.16 0.74 -0.75 4.18 4.34 2rn5A1 ILE 10 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 2rn5A1 ILE 10 HG12 0.01 -0.02 -0.05 -0.04 1.49 1.39 2rn5A1 ILE 10 HG13 0.01 -0.02 0.01 -0.04 1.21 1.17 2rn5A1 ILE 10 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 2rn5A1 ILE 10 HD13 0.01 0.03 -0.03 -0.04 0.88 0.85 2rn5A1 CYS 11 H 0.01 0.27 0.20 -0.55 8.50 8.44 2rn5A1 CYS 11 HA 0.03 0.12 0.48 -0.75 4.58 4.47 2rn5A1 CYS 11 HB2 0.03 -0.08 0.13 -0.04 2.97 3.00 2rn5A1 CYS 11 HB3 0.01 0.09 -0.23 -0.04 2.97 2.80 2rn5A1 SER 12 H 0.05 0.19 0.19 -0.55 8.46 8.34 2rn5A1 SER 12 HA 0.04 0.21 0.76 -0.75 4.49 4.75 2rn5A1 SER 12 HB2 0.06 -0.04 0.11 -0.04 3.95 4.04 2rn5A1 SER 12 HB3 0.05 0.18 -0.25 -0.04 3.93 3.86 2rn5A1 LEU 13 H 0.06 0.27 0.18 -0.55 8.37 8.32 2rn5A1 LEU 13 HA 0.05 0.09 0.34 -0.75 4.35 4.07 2rn5A1 LEU 13 HB2 0.07 0.02 0.14 -0.04 1.64 1.82 2rn5A1 LEU 13 HB3 0.05 0.07 0.09 -0.04 1.64 1.81 2rn5A1 LEU 13 HG 0.04 -0.01 0.15 -0.04 1.64 1.77 2rn5A1 LEU 13 HD13 0.03 0.03 0.04 -0.04 0.93 0.98 2rn5A1 LEU 13 HD23 0.03 0.01 0.02 -0.04 0.89 0.90 2rn5A1 TYR 14 H 0.18 0.10 -0.15 -0.55 8.29 7.87 2rn5A1 TYR 14 HA 0.01 0.11 0.41 -0.75 4.56 4.34 2rn5A1 TYR 14 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 2rn5A1 TYR 14 HB3 0.01 -0.02 0.02 -0.04 2.98 2.95 2rn5A1 TYR 14 HD2 0.01 -0.02 -0.06 -0.04 7.15 7.04 2rn5A1 TYR 14 HE2 0.00 0.02 -0.02 -0.04 6.85 6.81 2rn5A1 GLN 15 H 0.10 0.23 -0.33 -0.55 8.47 7.92 2rn5A1 GLN 15 HA -0.07 0.16 0.67 -0.75 4.36 4.36 2rn5A1 GLN 15 HB2 0.07 -0.05 0.19 -0.04 2.15 2.32 2rn5A1 GLN 15 HB3 0.08 0.04 0.10 -0.04 2.02 2.19 2rn5A1 GLN 15 HG2 0.09 0.08 -0.01 -0.04 2.40 2.52 2rn5A1 GLN 15 HG3 0.17 -0.11 -0.06 -0.04 2.39 2.35 2rn5A1 GLN 15 HE21 0.09 -0.10 -0.01 -0.04 6.97 6.90 2rn5A1 GLN 15 HE22 0.06 0.14 -0.03 -0.04 7.69 7.81 2rn5A1 LEU 16 H 0.05 0.33 0.01 -0.55 8.37 8.22 2rn5A1 LEU 16 HA 0.13 0.06 0.53 -0.75 4.35 4.32 2rn5A1 LEU 16 HB2 0.04 0.07 0.16 -0.04 1.64 1.87 2rn5A1 LEU 16 HB3 0.04 0.01 0.02 -0.04 1.64 1.67 2rn5A1 LEU 16 HG 0.04 0.05 -0.13 -0.04 1.64 1.56 2rn5A1 LEU 16 HD13 0.02 -0.00 -0.08 -0.04 0.93 0.82 2rn5A1 LEU 16 HD23 0.00 0.00 -0.06 -0.04 0.89 0.79 2rn5A1 GLU 17 H -0.00 0.57 -0.05 -0.55 8.60 8.58 2rn5A1 GLU 17 HA -0.01 -0.00 0.39 -0.75 4.29 3.92 2rn5A1 GLU 17 HB2 -0.13 0.13 0.09 -0.04 2.09 2.14 2rn5A1 GLU 17 HB3 -0.08 0.02 0.00 -0.04 1.99 1.89 2rn5A1 GLU 17 HG2 0.00 -0.03 0.05 -0.04 2.34 2.32 2rn5A1 GLU 17 HG3 0.02 0.09 0.03 -0.04 2.34 2.43 2rn5A1 ASN 18 H -0.09 0.20 -0.58 -0.55 8.53 7.51 2rn5A1 ASN 18 HA -0.20 0.05 0.38 -0.75 4.76 4.23 2rn5A1 ASN 18 HB2 -0.23 -0.01 0.13 -0.04 2.88 2.73 2rn5A1 ASN 18 HB3 -0.25 0.15 0.09 -0.04 2.79 2.73 2rn5A1 ASN 18 HD21 -0.20 -0.01 0.07 -0.04 7.03 6.85 2rn5A1 ASN 18 HD22 -0.20 -0.02 0.06 -0.04 7.74 7.54 2rn5A1 TYR 19 H 0.07 0.38 -0.43 -0.55 8.29 7.76 2rn5A1 TYR 19 HA -0.03 0.14 0.68 -0.75 4.56 4.60 2rn5A1 TYR 19 HB2 -0.02 0.10 0.10 -0.04 3.06 3.20 2rn5A1 TYR 19 HB3 -0.02 -0.06 0.13 -0.04 2.98 2.99 2rn5A1 TYR 19 HD2 -0.02 0.10 0.05 -0.04 7.15 7.23 2rn5A1 TYR 19 HE2 -0.02 0.02 0.01 -0.04 6.85 6.81 2rn5A1 CYS 20 H 0.01 0.33 -0.18 -0.55 8.50 8.11 2rn5A1 CYS 20 HA 0.03 -0.02 0.54 -0.75 4.58 4.38 2rn5A1 CYS 20 HB2 -0.01 0.17 0.13 -0.04 2.97 3.23 2rn5A1 CYS 20 HB3 0.00 -0.10 0.01 -0.04 2.97 2.85 2rn5A1 ASN 21 H 0.01 0.08 0.09 -0.55 8.53 8.16 2rn5A1 ASN 21 HA 0.00 0.17 0.42 -0.75 4.76 4.60 2rn5A1 ASN 21 HB2 0.01 0.05 0.07 -0.04 2.88 2.97 2rn5A1 ASN 21 HB3 0.01 -0.02 0.11 -0.04 2.79 2.84 2rn5A1 ASN 21 HD21 0.00 -0.02 0.03 -0.04 7.03 7.01 2rn5A1 ASN 21 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72