============================================================================= 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 5.619 -7.845 3.737 -99.200 -91.000 TYR 19 0.840 -2.752 0.150 0.981 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A21 GLY 1 HA2 0.13 0.03 0.17 -0.51 4.01 3.83 2rn5A21 GLY 1 HA3 0.05 -0.02 0.15 -0.51 4.01 3.69 2rn5A21 ILE 2 H -0.10 0.19 0.08 -0.55 8.25 7.87 2rn5A21 ILE 2 HA -0.18 0.09 0.21 -0.75 4.18 3.55 2rn5A21 ILE 2 HB -1.38 0.08 0.12 -0.04 1.89 0.67 2rn5A21 ILE 2 HG12 -0.25 -0.03 -0.10 -0.04 1.49 1.06 2rn5A21 ILE 2 HG13 -0.30 -0.02 0.07 -0.04 1.21 0.91 2rn5A21 ILE 2 HG23 -0.33 0.02 0.03 -0.04 0.93 0.60 2rn5A21 ILE 2 HD13 -0.50 0.02 -0.07 -0.04 0.88 0.28 2rn5A21 VAL 3 H -0.08 0.15 -0.25 -0.55 8.24 7.51 2rn5A21 VAL 3 HA -0.06 0.01 0.41 -0.75 4.13 3.74 2rn5A21 VAL 3 HB -0.04 -0.01 0.07 -0.04 2.12 2.10 2rn5A21 VAL 3 HG13 -0.02 0.03 -0.10 -0.04 0.97 0.83 2rn5A21 VAL 3 HG23 -0.03 0.01 0.02 -0.04 0.95 0.91 2rn5A21 GLU 4 H -0.03 0.58 -0.21 -0.55 8.60 8.40 2rn5A21 GLU 4 HA -0.01 0.05 0.44 -0.75 4.29 4.01 2rn5A21 GLU 4 HB2 -0.00 -0.00 0.10 -0.04 2.09 2.14 2rn5A21 GLU 4 HB3 0.00 0.11 0.03 -0.04 1.99 2.09 2rn5A21 GLU 4 HG2 0.01 0.01 0.04 -0.04 2.34 2.36 2rn5A21 GLU 4 HG3 0.00 -0.02 0.13 -0.04 2.34 2.41 2rn5A21 GLN 5 H -0.04 0.28 -0.56 -0.55 8.47 7.61 2rn5A21 GLN 5 HA -0.01 0.15 0.71 -0.75 4.36 4.46 2rn5A21 GLN 5 HB2 -0.00 0.02 -0.02 -0.04 2.15 2.10 2rn5A21 GLN 5 HB3 -0.04 0.04 0.14 -0.04 2.02 2.12 2rn5A21 GLN 5 HG2 -0.01 0.04 -0.37 -0.04 2.40 2.02 2rn5A21 GLN 5 HG3 0.00 0.01 -0.02 -0.04 2.39 2.35 2rn5A21 GLN 5 HE21 -0.05 0.01 -0.00 -0.04 6.97 6.89 2rn5A21 GLN 5 HE22 0.01 -0.05 0.01 -0.04 7.69 7.62 2rn5A21 CYS 6 H -0.05 0.51 0.17 -0.55 8.50 8.57 2rn5A21 CYS 6 HA -0.02 0.05 0.11 -0.75 4.58 3.96 2rn5A21 CYS 6 HB2 -0.06 -0.02 0.03 -0.04 2.97 2.88 2rn5A21 CYS 6 HB3 -0.04 0.02 -0.01 -0.04 2.97 2.89 2rn5A21 CYS 7 H -0.03 0.31 -0.12 -0.55 8.50 8.11 2rn5A21 CYS 7 HA -0.02 0.11 0.68 -0.75 4.58 4.60 2rn5A21 CYS 7 HB2 -0.02 -0.12 0.09 -0.04 2.97 2.89 2rn5A21 CYS 7 HB3 -0.02 0.11 0.07 -0.04 2.97 3.10 2rn5A21 THR 8 H -0.01 0.06 -0.23 -0.55 8.28 7.55 2rn5A21 THR 8 HA -0.01 0.06 0.54 -0.75 4.39 4.24 2rn5A21 THR 8 HB -0.00 -0.03 0.01 -0.04 4.32 4.26 2rn5A21 THR 8 HG23 -0.01 -0.01 -0.02 -0.04 1.22 1.14 2rn5A21 SER 9 H -0.01 0.42 -0.08 -0.55 8.46 8.24 2rn5A21 SER 9 HA -0.00 0.09 0.58 -0.75 4.49 4.40 2rn5A21 SER 9 HB2 -0.00 0.01 -0.16 -0.04 3.95 3.75 2rn5A21 SER 9 HB3 -0.00 0.11 0.04 -0.04 3.93 4.04 2rn5A21 ILE 10 H 0.00 0.08 0.13 -0.55 8.25 7.91 2rn5A21 ILE 10 HA -0.00 0.14 0.74 -0.75 4.18 4.31 2rn5A21 ILE 10 HB 0.00 -0.03 0.11 -0.04 1.89 1.93 2rn5A21 ILE 10 HG12 -0.00 -0.02 -0.03 -0.04 1.49 1.40 2rn5A21 ILE 10 HG13 0.00 -0.01 0.02 -0.04 1.21 1.17 2rn5A21 ILE 10 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.80 2rn5A21 ILE 10 HD13 -0.00 0.02 0.00 -0.04 0.88 0.86 2rn5A21 CYS 11 H -0.00 0.25 0.21 -0.55 8.50 8.41 2rn5A21 CYS 11 HA 0.01 0.14 0.53 -0.75 4.58 4.50 2rn5A21 CYS 11 HB2 -0.01 -0.07 0.11 -0.04 2.97 2.96 2rn5A21 CYS 11 HB3 -0.02 0.09 -0.27 -0.04 2.97 2.73 2rn5A21 SER 12 H 0.03 0.16 0.16 -0.55 8.46 8.27 2rn5A21 SER 12 HA 0.03 0.24 0.89 -0.75 4.49 4.91 2rn5A21 SER 12 HB2 0.05 0.14 -0.05 -0.04 3.95 4.06 2rn5A21 SER 12 HB3 0.11 -0.02 0.09 -0.04 3.93 4.06 2rn5A21 LEU 13 H 0.05 0.26 0.19 -0.55 8.37 8.32 2rn5A21 LEU 13 HA 0.02 0.09 0.47 -0.75 4.35 4.18 2rn5A21 LEU 13 HB2 0.05 0.03 0.12 -0.04 1.64 1.80 2rn5A21 LEU 13 HB3 0.03 0.06 0.12 -0.04 1.64 1.81 2rn5A21 LEU 13 HG 0.02 -0.01 0.14 -0.04 1.64 1.75 2rn5A21 LEU 13 HD13 0.02 0.03 0.04 -0.04 0.93 0.97 2rn5A21 LEU 13 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 2rn5A21 TYR 14 H 0.17 0.07 -0.21 -0.55 8.29 7.76 2rn5A21 TYR 14 HA 0.02 0.13 0.46 -0.75 4.56 4.41 2rn5A21 TYR 14 HB2 0.01 0.02 0.08 -0.04 3.06 3.13 2rn5A21 TYR 14 HB3 0.01 -0.03 0.02 -0.04 2.98 2.95 2rn5A21 TYR 14 HD2 0.01 -0.02 -0.07 -0.04 7.15 7.04 2rn5A21 TYR 14 HE2 0.01 0.03 -0.03 -0.04 6.85 6.82 2rn5A21 GLN 15 H 0.09 0.26 -0.34 -0.55 8.47 7.93 2rn5A21 GLN 15 HA -0.03 0.13 0.53 -0.75 4.36 4.23 2rn5A21 GLN 15 HB2 0.02 0.09 0.17 -0.04 2.15 2.39 2rn5A21 GLN 15 HB3 0.05 0.04 0.08 -0.04 2.02 2.14 2rn5A21 GLN 15 HG2 0.11 0.08 0.00 -0.04 2.40 2.55 2rn5A21 GLN 15 HG3 0.14 -0.11 0.04 -0.04 2.39 2.42 2rn5A21 GLN 15 HE21 0.07 0.03 0.01 -0.04 6.97 7.05 2rn5A21 GLN 15 HE22 0.04 0.07 0.02 -0.04 7.69 7.78 2rn5A21 LEU 16 H -0.00 0.23 -0.10 -0.55 8.37 7.96 2rn5A21 LEU 16 HA -0.02 0.04 0.56 -0.75 4.35 4.17 2rn5A21 LEU 16 HB2 -0.00 0.15 0.21 -0.04 1.64 1.95 2rn5A21 LEU 16 HB3 -0.01 0.01 0.07 -0.04 1.64 1.67 2rn5A21 LEU 16 HG -0.01 0.03 0.03 -0.04 1.64 1.65 2rn5A21 LEU 16 HD13 -0.01 0.00 0.00 -0.04 0.93 0.88 2rn5A21 LEU 16 HD23 -0.07 -0.01 -0.05 -0.04 0.89 0.73 2rn5A21 GLU 17 H -0.03 0.47 -0.06 -0.55 8.60 8.43 2rn5A21 GLU 17 HA -0.02 0.02 0.37 -0.75 4.29 3.91 2rn5A21 GLU 17 HB2 -0.14 0.07 0.11 -0.04 2.09 2.09 2rn5A21 GLU 17 HB3 -0.07 0.02 0.04 -0.04 1.99 1.94 2rn5A21 GLU 17 HG2 -0.01 -0.02 0.03 -0.04 2.34 2.30 2rn5A21 GLU 17 HG3 0.00 0.08 0.06 -0.04 2.34 2.44 2rn5A21 ASN 18 H -0.13 0.14 -0.48 -0.55 8.53 7.51 2rn5A21 ASN 18 HA -0.13 0.07 0.52 -0.75 4.76 4.46 2rn5A21 ASN 18 HB2 -0.32 0.02 0.12 -0.04 2.88 2.66 2rn5A21 ASN 18 HB3 -0.04 0.04 0.16 -0.04 2.79 2.91 2rn5A21 ASN 18 HD21 0.03 0.00 -0.11 -0.04 7.03 6.91 2rn5A21 ASN 18 HD22 -0.05 -0.04 -0.04 -0.04 7.74 7.57 2rn5A21 TYR 19 H 0.16 0.32 -0.14 -0.55 8.29 8.08 2rn5A21 TYR 19 HA -0.04 0.03 0.60 -0.75 4.56 4.40 2rn5A21 TYR 19 HB2 -0.03 0.09 0.25 -0.04 3.06 3.33 2rn5A21 TYR 19 HB3 -0.02 -0.05 0.01 -0.04 2.98 2.87 2rn5A21 TYR 19 HD2 -0.02 0.06 0.02 -0.04 7.15 7.17 2rn5A21 TYR 19 HE2 -0.01 -0.02 0.02 -0.04 6.85 6.80 2rn5A21 CYS 20 H 0.08 0.43 -0.01 -0.55 8.50 8.45 2rn5A21 CYS 20 HA 0.04 -0.07 0.35 -0.75 4.58 4.14 2rn5A21 CYS 20 HB2 0.00 0.09 0.11 -0.04 2.97 3.13 2rn5A21 CYS 20 HB3 0.01 -0.06 -0.02 -0.04 2.97 2.86 2rn5A21 ASN 21 H 0.00 0.16 0.09 -0.55 8.53 8.24 2rn5A21 ASN 21 HA -0.01 0.11 0.36 -0.75 4.76 4.46 2rn5A21 ASN 21 HB2 -0.03 -0.05 0.06 -0.04 2.88 2.82 2rn5A21 ASN 21 HB3 -0.03 0.27 -0.26 -0.04 2.79 2.73 2rn5A21 ASN 21 HD21 -0.03 0.54 -0.01 -0.04 7.03 7.49 2rn5A21 ASN 21 HD22 -0.03 -0.11 0.02 -0.04 7.74 7.58