============================================================================= 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 6.025 3.503 -7.287 -99.200 -91.000 TYR 19 0.840 -2.192 -2.806 -5.649 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1mhiA1 GLY 1 H -0.12 0.00 -0.05 -0.55 8.43 7.71 1mhiA1 GLY 1 HA2 -0.31 0.04 0.10 -0.51 4.01 3.32 1mhiA1 GLY 1 HA3 -0.67 0.02 0.03 -0.51 4.01 2.88 1mhiA1 ILE 2 H -0.35 0.13 -0.02 -0.55 8.25 7.46 1mhiA1 ILE 2 HA -0.28 0.20 0.83 -0.75 4.18 4.18 1mhiA1 ILE 2 HB -0.12 0.00 -0.03 -0.04 1.89 1.70 1mhiA1 ILE 2 HG12 -0.16 0.03 0.11 -0.04 1.49 1.42 1mhiA1 ILE 2 HG13 -0.10 0.00 0.08 -0.04 1.21 1.15 1mhiA1 ILE 2 HG23 -0.37 0.03 -0.25 -0.04 0.93 0.30 1mhiA1 ILE 2 HD13 -0.04 0.04 -0.02 -0.04 0.88 0.82 1mhiA1 VAL 3 H -0.13 0.14 0.10 -0.55 8.24 7.79 1mhiA1 VAL 3 HA -0.06 0.06 0.36 -0.75 4.13 3.74 1mhiA1 VAL 3 HB -0.05 0.10 0.13 -0.04 2.12 2.26 1mhiA1 VAL 3 HG13 -0.06 0.03 0.10 -0.04 0.97 1.00 1mhiA1 VAL 3 HG23 -0.08 -0.01 0.02 -0.04 0.95 0.84 1mhiA1 GLU 4 H -0.05 0.17 0.01 -0.55 8.60 8.17 1mhiA1 GLU 4 HA -0.03 0.11 0.42 -0.75 4.29 4.03 1mhiA1 GLU 4 HB2 -0.03 -0.04 0.10 -0.04 2.09 2.08 1mhiA1 GLU 4 HB3 -0.02 0.11 0.21 -0.04 1.99 2.25 1mhiA1 GLU 4 HG2 -0.02 0.04 0.06 -0.04 2.34 2.37 1mhiA1 GLU 4 HG3 -0.02 0.08 0.07 -0.04 2.34 2.43 1mhiA1 GLN 5 H -0.06 0.30 -0.92 -0.55 8.47 7.24 1mhiA1 GLN 5 HA -0.03 0.14 0.51 -0.75 4.36 4.23 1mhiA1 GLN 5 HB2 -0.09 0.02 -0.33 -0.04 2.15 1.72 1mhiA1 GLN 5 HB3 -0.04 -0.00 -0.19 -0.04 2.02 1.75 1mhiA1 GLN 5 HG2 -0.04 -0.03 -0.74 -0.04 2.40 1.55 1mhiA1 GLN 5 HG3 -0.04 -0.03 -0.25 -0.04 2.39 2.02 1mhiA1 GLN 5 HE21 -0.02 0.57 0.24 -0.04 6.97 7.72 1mhiA1 GLN 5 HE22 -0.01 -0.07 0.05 -0.04 7.69 7.62 1mhiA1 CYS 6 H -0.08 0.62 0.15 -0.55 8.50 8.64 1mhiA1 CYS 6 HA -0.07 -0.20 0.76 -0.75 4.58 4.32 1mhiA1 CYS 6 HB2 -0.09 0.05 0.00 -0.04 2.97 2.88 1mhiA1 CYS 6 HB3 -0.13 -0.20 0.09 -0.04 2.97 2.70 1mhiA1 CYS 7 H -0.05 0.35 0.19 -0.55 8.50 8.44 1mhiA1 CYS 7 HA -0.03 0.17 0.89 -0.75 4.58 4.86 1mhiA1 CYS 7 HB2 -0.04 -0.02 0.03 -0.04 2.97 2.91 1mhiA1 CYS 7 HB3 -0.04 0.00 0.22 -0.04 2.97 3.11 1mhiA1 THR 8 H -0.03 0.35 0.08 -0.55 8.28 8.13 1mhiA1 THR 8 HA -0.02 0.18 0.62 -0.75 4.39 4.42 1mhiA1 THR 8 HB -0.02 -0.07 0.13 -0.04 4.32 4.32 1mhiA1 THR 8 HG23 -0.01 0.02 0.02 -0.04 1.22 1.20 1mhiA1 SER 9 H -0.02 0.55 -0.81 -0.55 8.46 7.64 1mhiA1 SER 9 HA -0.01 0.02 0.11 -0.75 4.49 3.86 1mhiA1 SER 9 HB2 -0.01 0.15 0.22 -0.04 3.95 4.26 1mhiA1 SER 9 HB3 -0.02 -0.24 -0.83 -0.04 3.93 2.80 1mhiA1 ILE 10 H 0.00 0.12 0.07 -0.55 8.25 7.90 1mhiA1 ILE 10 HA -0.03 0.06 1.01 -0.75 4.18 4.46 1mhiA1 ILE 10 HB 0.03 -0.00 0.10 -0.04 1.89 1.98 1mhiA1 ILE 10 HG12 -0.00 0.15 -0.07 -0.04 1.49 1.53 1mhiA1 ILE 10 HG13 0.00 -0.11 -0.60 -0.04 1.21 0.46 1mhiA1 ILE 10 HG23 0.05 -0.01 -0.08 -0.04 0.93 0.85 1mhiA1 ILE 10 HD13 0.02 -0.01 -0.04 -0.04 0.88 0.82 1mhiA1 CYS 11 H -0.12 0.01 0.33 -0.55 8.50 8.17 1mhiA1 CYS 11 HA -0.08 0.17 0.54 -0.75 4.58 4.45 1mhiA1 CYS 11 HB2 -0.12 -0.11 0.04 -0.04 2.97 2.74 1mhiA1 CYS 11 HB3 0.01 0.12 0.02 -0.04 2.97 3.08 1mhiA1 SER 12 H -0.28 -0.02 0.27 -0.55 8.46 7.89 1mhiA1 SER 12 HA -0.22 -0.13 0.44 -0.75 4.49 3.82 1mhiA1 SER 12 HB2 -0.08 0.05 0.23 -0.04 3.95 4.10 1mhiA1 SER 12 HB3 -0.07 0.05 0.08 -0.04 3.93 3.96 1mhiA1 LEU 13 H -0.15 0.03 0.15 -0.55 8.37 7.86 1mhiA1 LEU 13 HA 0.01 0.02 0.38 -0.75 4.35 4.01 1mhiA1 LEU 13 HB2 0.21 0.05 0.10 -0.04 1.64 1.96 1mhiA1 LEU 13 HB3 0.07 0.01 0.06 -0.04 1.64 1.74 1mhiA1 LEU 13 HG 0.17 0.29 0.33 -0.04 1.64 2.39 1mhiA1 LEU 13 HD13 0.07 0.00 0.02 -0.04 0.93 0.98 1mhiA1 LEU 13 HD23 0.02 -0.06 -0.20 -0.04 0.89 0.61 1mhiA1 TYR 14 H 0.09 0.35 -0.40 -0.55 8.29 7.78 1mhiA1 TYR 14 HA 0.00 0.08 0.31 -0.75 4.56 4.19 1mhiA1 TYR 14 HB2 0.02 0.04 -0.08 -0.04 3.06 3.00 1mhiA1 TYR 14 HB3 0.01 0.01 0.07 -0.04 2.98 3.03 1mhiA1 TYR 14 HD2 0.02 -0.06 0.01 -0.04 7.15 7.08 1mhiA1 TYR 14 HE2 0.02 0.08 -0.00 -0.04 6.85 6.90 1mhiA1 GLN 15 H -0.24 0.42 -0.05 -0.55 8.47 8.06 1mhiA1 GLN 15 HA 0.06 0.16 0.56 -0.75 4.36 4.39 1mhiA1 GLN 15 HB2 0.29 0.13 -0.06 -0.04 2.15 2.47 1mhiA1 GLN 15 HB3 0.02 0.08 0.04 -0.04 2.02 2.12 1mhiA1 GLN 15 HG2 -0.19 -0.10 -0.55 -0.04 2.40 1.51 1mhiA1 GLN 15 HG3 -0.21 -0.24 -0.10 -0.04 2.39 1.80 1mhiA1 GLN 15 HE21 -0.01 0.34 -0.09 -0.04 6.97 7.17 1mhiA1 GLN 15 HE22 -0.09 -0.13 -0.08 -0.04 7.69 7.34 1mhiA1 LEU 16 H 0.05 -0.09 -0.19 -0.55 8.37 7.59 1mhiA1 LEU 16 HA 0.27 -0.01 0.27 -0.75 4.35 4.13 1mhiA1 LEU 16 HB2 0.02 0.20 0.12 -0.04 1.64 1.94 1mhiA1 LEU 16 HB3 0.04 0.06 0.00 -0.04 1.64 1.70 1mhiA1 LEU 16 HG -0.01 -0.39 0.14 -0.04 1.64 1.34 1mhiA1 LEU 16 HD13 0.01 0.04 0.03 -0.04 0.93 0.97 1mhiA1 LEU 16 HD23 0.03 0.02 0.02 -0.04 0.89 0.92 1mhiA1 GLU 17 H -0.02 0.39 -0.56 -0.55 8.60 7.86 1mhiA1 GLU 17 HA -0.06 -0.04 0.39 -0.75 4.29 3.82 1mhiA1 GLU 17 HB2 -0.06 0.33 0.16 -0.04 2.09 2.48 1mhiA1 GLU 17 HB3 -0.08 0.00 0.07 -0.04 1.99 1.94 1mhiA1 GLU 17 HG2 -0.01 -0.02 0.07 -0.04 2.34 2.34 1mhiA1 GLU 17 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 1mhiA1 ASN 18 H -0.32 0.41 0.08 -0.55 8.53 8.15 1mhiA1 ASN 18 HA -0.31 -0.00 0.30 -0.75 4.76 4.00 1mhiA1 ASN 18 HB2 -0.29 -0.00 0.18 -0.04 2.88 2.72 1mhiA1 ASN 18 HB3 -1.06 0.15 0.07 -0.04 2.79 1.91 1mhiA1 ASN 18 HD21 -0.23 0.04 0.19 -0.04 7.03 6.98 1mhiA1 ASN 18 HD22 0.02 -0.04 0.01 -0.04 7.74 7.69 1mhiA1 TYR 19 H -0.69 0.33 -0.76 -0.55 8.29 6.62 1mhiA1 TYR 19 HA -0.00 0.14 0.79 -0.75 4.56 4.73 1mhiA1 TYR 19 HB2 -0.01 -0.03 -0.06 -0.04 3.06 2.91 1mhiA1 TYR 19 HB3 -0.01 -0.05 -0.03 -0.04 2.98 2.85 1mhiA1 TYR 19 HD2 -0.01 0.05 -0.21 -0.04 7.15 6.93 1mhiA1 TYR 19 HE2 -0.02 -0.17 -0.57 -0.04 6.85 6.05 1mhiA1 CYS 20 H 0.04 0.60 0.23 -0.55 8.50 8.82 1mhiA1 CYS 20 HA 0.04 -0.01 0.42 -0.75 4.58 4.28 1mhiA1 CYS 20 HB2 0.02 -0.02 0.02 -0.04 2.97 2.94 1mhiA1 CYS 20 HB3 0.05 -0.07 0.09 -0.04 2.97 3.00 1mhiA1 ASN 21 H -0.04 0.41 -0.12 -0.55 8.53 8.24 1mhiA1 ASN 21 HA -0.02 -0.03 0.10 -0.75 4.76 4.06 1mhiA1 ASN 21 HB2 -0.06 0.11 -0.16 -0.04 2.88 2.74 1mhiA1 ASN 21 HB3 -0.03 -0.03 -0.03 -0.04 2.79 2.66 1mhiA1 ASN 21 HD21 -0.11 0.22 -0.50 -0.04 7.03 6.60 1mhiA1 ASN 21 HD22 -0.06 -0.11 -0.12 -0.04 7.74 7.40