============================================================================= 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 6.525 -6.029 4.806 -99.200 -91.000 TYR 19 0.840 -2.279 0.325 0.980 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2rn5A49 GLY 1 HA2 0.09 -0.04 0.23 -0.51 4.01 3.77 2rn5A49 GLY 1 HA3 0.02 -0.01 0.17 -0.51 4.01 3.68 2rn5A49 ILE 2 H -0.52 0.20 0.10 -0.55 8.25 7.47 2rn5A49 ILE 2 HA -0.42 0.09 0.25 -0.75 4.18 3.35 2rn5A49 ILE 2 HB -2.05 0.09 0.14 -0.04 1.89 0.04 2rn5A49 ILE 2 HG12 -0.25 -0.06 -0.08 -0.04 1.49 1.07 2rn5A49 ILE 2 HG13 -0.35 -0.00 0.06 -0.04 1.21 0.88 2rn5A49 ILE 2 HG23 -0.33 0.01 0.04 -0.04 0.93 0.61 2rn5A49 ILE 2 HD13 -0.20 0.01 0.02 -0.04 0.88 0.68 2rn5A49 VAL 3 H -0.15 0.13 -0.23 -0.55 8.24 7.43 2rn5A49 VAL 3 HA -0.08 0.05 0.29 -0.75 4.13 3.64 2rn5A49 VAL 3 HB -0.05 0.02 0.06 -0.04 2.12 2.10 2rn5A49 VAL 3 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.84 2rn5A49 VAL 3 HG23 -0.06 0.01 0.03 -0.04 0.95 0.88 2rn5A49 GLU 4 H -0.05 0.31 -0.21 -0.55 8.60 8.10 2rn5A49 GLU 4 HA -0.02 0.06 0.44 -0.75 4.29 4.02 2rn5A49 GLU 4 HB2 -0.01 0.15 0.06 -0.04 2.09 2.25 2rn5A49 GLU 4 HB3 -0.01 0.01 0.12 -0.04 1.99 2.07 2rn5A49 GLU 4 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.27 2rn5A49 GLU 4 HG3 -0.02 -0.08 -0.03 -0.04 2.34 2.17 2rn5A49 GLN 5 H -0.06 0.28 -0.51 -0.55 8.47 7.63 2rn5A49 GLN 5 HA -0.00 0.14 0.78 -0.75 4.36 4.53 2rn5A49 GLN 5 HB2 0.00 0.04 -0.02 -0.04 2.15 2.13 2rn5A49 GLN 5 HB3 -0.05 0.02 0.12 -0.04 2.02 2.08 2rn5A49 GLN 5 HG2 0.01 0.02 -0.29 -0.04 2.40 2.10 2rn5A49 GLN 5 HG3 0.02 -0.01 -0.04 -0.04 2.39 2.32 2rn5A49 GLN 5 HE21 0.06 0.02 -0.05 -0.04 6.97 6.96 2rn5A49 GLN 5 HE22 0.10 -0.01 -0.04 -0.04 7.69 7.70 2rn5A49 CYS 6 H -0.06 0.53 0.13 -0.55 8.50 8.55 2rn5A49 CYS 6 HA -0.01 0.13 0.13 -0.75 4.58 4.07 2rn5A49 CYS 6 HB2 -0.06 0.01 0.07 -0.04 2.97 2.95 2rn5A49 CYS 6 HB3 -0.03 -0.02 0.03 -0.04 2.97 2.92 2rn5A49 CYS 7 H -0.03 0.31 -0.09 -0.55 8.50 8.15 2rn5A49 CYS 7 HA -0.02 0.05 0.56 -0.75 4.58 4.42 2rn5A49 CYS 7 HB2 -0.02 0.02 0.11 -0.04 2.97 3.04 2rn5A49 CYS 7 HB3 -0.01 -0.03 0.00 -0.04 2.97 2.89 2rn5A49 THR 8 H -0.01 0.05 -0.34 -0.55 8.28 7.43 2rn5A49 THR 8 HA -0.00 0.00 0.29 -0.75 4.39 3.92 2rn5A49 THR 8 HB -0.00 0.14 0.05 -0.04 4.32 4.46 2rn5A49 THR 8 HG23 -0.00 -0.03 -0.01 -0.04 1.22 1.14 2rn5A49 SER 9 H -0.00 0.57 -0.08 -0.55 8.46 8.40 2rn5A49 SER 9 HA 0.00 0.10 0.66 -0.75 4.49 4.50 2rn5A49 SER 9 HB2 0.01 0.01 -0.21 -0.04 3.95 3.71 2rn5A49 SER 9 HB3 0.01 0.07 -0.01 -0.04 3.93 3.96 2rn5A49 ILE 10 H 0.01 0.08 0.11 -0.55 8.25 7.90 2rn5A49 ILE 10 HA 0.01 0.09 0.53 -0.75 4.18 4.05 2rn5A49 ILE 10 HB 0.01 -0.03 0.13 -0.04 1.89 1.96 2rn5A49 ILE 10 HG12 0.01 0.06 -0.01 -0.04 1.49 1.50 2rn5A49 ILE 10 HG13 0.01 -0.03 0.03 -0.04 1.21 1.18 2rn5A49 ILE 10 HG23 0.01 -0.01 -0.09 -0.04 0.93 0.81 2rn5A49 ILE 10 HD13 0.01 -0.00 0.02 -0.04 0.88 0.86 2rn5A49 CYS 11 H 0.01 0.22 0.25 -0.55 8.50 8.43 2rn5A49 CYS 11 HA 0.04 0.13 0.70 -0.75 4.58 4.69 2rn5A49 CYS 11 HB2 0.00 0.10 0.08 -0.04 2.97 3.12 2rn5A49 CYS 11 HB3 0.01 -0.08 0.06 -0.04 2.97 2.91 2rn5A49 SER 12 H 0.05 0.23 0.21 -0.55 8.46 8.40 2rn5A49 SER 12 HA 0.04 0.19 0.63 -0.75 4.49 4.59 2rn5A49 SER 12 HB2 0.04 0.22 -0.28 -0.04 3.95 3.90 2rn5A49 SER 12 HB3 0.09 -0.05 -0.07 -0.04 3.93 3.86 2rn5A49 LEU 13 H 0.05 0.26 0.17 -0.55 8.37 8.31 2rn5A49 LEU 13 HA 0.04 0.08 0.39 -0.75 4.35 4.10 2rn5A49 LEU 13 HB2 0.06 0.02 0.17 -0.04 1.64 1.84 2rn5A49 LEU 13 HB3 0.05 0.07 0.08 -0.04 1.64 1.80 2rn5A49 LEU 13 HG 0.03 0.02 0.07 -0.04 1.64 1.72 2rn5A49 LEU 13 HD13 0.03 0.00 0.06 -0.04 0.93 0.98 2rn5A49 LEU 13 HD23 0.03 0.03 0.03 -0.04 0.89 0.93 2rn5A49 TYR 14 H 0.18 0.08 -0.22 -0.55 8.29 7.79 2rn5A49 TYR 14 HA 0.02 0.12 0.40 -0.75 4.56 4.34 2rn5A49 TYR 14 HB2 0.01 0.01 0.07 -0.04 3.06 3.11 2rn5A49 TYR 14 HB3 0.02 -0.02 0.00 -0.04 2.98 2.94 2rn5A49 TYR 14 HD2 0.01 -0.01 -0.08 -0.04 7.15 7.03 2rn5A49 TYR 14 HE2 0.01 0.02 -0.02 -0.04 6.85 6.81 2rn5A49 GLN 15 H 0.12 0.21 -0.30 -0.55 8.47 7.95 2rn5A49 GLN 15 HA 0.03 0.15 0.62 -0.75 4.36 4.40 2rn5A49 GLN 15 HB2 0.07 -0.17 0.21 -0.04 2.15 2.23 2rn5A49 GLN 15 HB3 0.08 0.06 0.07 -0.04 2.02 2.19 2rn5A49 GLN 15 HG2 0.13 0.07 -0.00 -0.04 2.40 2.56 2rn5A49 GLN 15 HG3 0.21 -0.10 -0.07 -0.04 2.39 2.38 2rn5A49 GLN 15 HE21 0.07 -0.05 0.02 -0.04 6.97 6.97 2rn5A49 GLN 15 HE22 0.05 0.56 0.21 -0.04 7.69 8.47 2rn5A49 LEU 16 H 0.05 0.43 0.05 -0.55 8.37 8.35 2rn5A49 LEU 16 HA 0.03 0.06 0.53 -0.75 4.35 4.22 2rn5A49 LEU 16 HB2 0.03 0.01 0.18 -0.04 1.64 1.82 2rn5A49 LEU 16 HB3 0.02 0.02 0.01 -0.04 1.64 1.65 2rn5A49 LEU 16 HG 0.02 0.01 -0.09 -0.04 1.64 1.54 2rn5A49 LEU 16 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 2rn5A49 LEU 16 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 2rn5A49 GLU 17 H 0.01 0.63 0.03 -0.55 8.60 8.72 2rn5A49 GLU 17 HA 0.01 0.03 0.37 -0.75 4.29 3.94 2rn5A49 GLU 17 HB2 -0.05 0.06 0.10 -0.04 2.09 2.16 2rn5A49 GLU 17 HB3 -0.03 0.02 0.06 -0.04 1.99 2.00 2rn5A49 GLU 17 HG2 0.01 -0.02 0.03 -0.04 2.34 2.31 2rn5A49 GLU 17 HG3 0.01 0.03 0.09 -0.04 2.34 2.43 2rn5A49 ASN 18 H -0.05 0.14 -0.60 -0.55 8.53 7.48 2rn5A49 ASN 18 HA -0.16 0.05 0.40 -0.75 4.76 4.30 2rn5A49 ASN 18 HB2 -0.22 0.11 0.18 -0.04 2.88 2.92 2rn5A49 ASN 18 HB3 0.02 0.15 0.10 -0.04 2.79 3.02 2rn5A49 ASN 18 HD21 -0.46 0.02 -0.15 -0.04 7.03 6.40 2rn5A49 ASN 18 HD22 -0.33 -0.03 -0.04 -0.04 7.74 7.30 2rn5A49 TYR 19 H 0.18 0.30 -0.38 -0.55 8.29 7.84 2rn5A49 TYR 19 HA -0.03 0.11 0.64 -0.75 4.56 4.52 2rn5A49 TYR 19 HB2 -0.02 0.13 0.12 -0.04 3.06 3.25 2rn5A49 TYR 19 HB3 -0.02 -0.08 0.16 -0.04 2.98 3.00 2rn5A49 TYR 19 HD2 -0.02 0.11 0.06 -0.04 7.15 7.25 2rn5A49 TYR 19 HE2 -0.01 0.02 0.01 -0.04 6.85 6.83 2rn5A49 CYS 20 H 0.02 0.46 -0.39 -0.55 8.50 8.04 2rn5A49 CYS 20 HA 0.03 0.01 0.80 -0.75 4.58 4.67 2rn5A49 CYS 20 HB2 0.00 0.13 0.17 -0.04 2.97 3.24 2rn5A49 CYS 20 HB3 0.01 -0.05 0.01 -0.04 2.97 2.89 2rn5A49 ASN 21 H 0.01 0.07 0.07 -0.55 8.53 8.14 2rn5A49 ASN 21 HA -0.01 0.07 0.28 -0.75 4.76 4.34 2rn5A49 ASN 21 HB2 -0.02 -0.04 0.01 -0.04 2.88 2.80 2rn5A49 ASN 21 HB3 -0.03 0.19 0.02 -0.04 2.79 2.93 2rn5A49 ASN 21 HD21 0.00 -0.06 -0.04 -0.04 7.03 6.89 2rn5A49 ASN 21 HD22 -0.00 0.04 -0.10 -0.04 7.74 7.63