============================================================================= 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 -21.511 7.700 3.254 -99.200 -91.000 TYR 19 0.840 -11.434 16.553 5.992 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m5aA1 GLY 1 HA2 0.02 0.06 0.18 -0.51 4.01 3.77 1m5aA1 GLY 1 HA3 -0.01 -0.07 0.19 -0.51 4.01 3.62 1m5aA1 ILE 2 H -0.09 0.15 0.10 -0.55 8.25 7.87 1m5aA1 ILE 2 HA -0.05 0.09 0.39 -0.75 4.18 3.87 1m5aA1 ILE 2 HB -0.19 0.05 0.08 -0.04 1.89 1.79 1m5aA1 ILE 2 HG12 -0.25 0.07 -0.11 -0.04 1.49 1.15 1m5aA1 ILE 2 HG13 -0.15 -0.02 -0.22 -0.04 1.21 0.78 1m5aA1 ILE 2 HG23 -1.16 0.03 0.01 -0.04 0.93 -0.23 1m5aA1 ILE 2 HD13 0.06 0.00 -0.07 -0.04 0.88 0.83 1m5aA1 VAL 3 H -0.18 0.13 0.00 -0.55 8.24 7.64 1m5aA1 VAL 3 HA -0.10 0.11 0.40 -0.75 4.13 3.78 1m5aA1 VAL 3 HB -0.06 -0.01 0.00 -0.04 2.12 2.01 1m5aA1 VAL 3 HG13 -0.04 0.03 -0.12 -0.04 0.97 0.79 1m5aA1 VAL 3 HG23 -0.13 0.01 0.05 -0.04 0.95 0.84 1m5aA1 GLU 4 H -0.05 0.13 -0.43 -0.55 8.60 7.71 1m5aA1 GLU 4 HA -0.02 0.05 0.37 -0.75 4.29 3.93 1m5aA1 GLU 4 HB2 -0.02 0.25 0.04 -0.04 2.09 2.33 1m5aA1 GLU 4 HB3 -0.01 -0.02 0.01 -0.04 1.99 1.93 1m5aA1 GLU 4 HG2 -0.01 0.05 -0.01 -0.04 2.34 2.33 1m5aA1 GLU 4 HG3 -0.02 -0.02 -0.02 -0.04 2.34 2.25 1m5aA1 GLN 5 H -0.02 0.51 -0.02 -0.55 8.47 8.39 1m5aA1 GLN 5 HA -0.00 -0.01 0.33 -0.75 4.36 3.92 1m5aA1 GLN 5 HB2 0.00 0.18 0.13 -0.04 2.15 2.42 1m5aA1 GLN 5 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1m5aA1 GLN 5 HG2 0.01 -0.03 -0.05 -0.04 2.40 2.29 1m5aA1 GLN 5 HG3 0.01 -0.03 0.02 -0.04 2.39 2.35 1m5aA1 GLN 5 HE21 0.03 -0.19 0.10 -0.04 6.97 6.87 1m5aA1 GLN 5 HE22 0.02 0.81 0.36 -0.04 7.69 8.84 1m5aA1 CYS 6 H -0.03 0.60 -0.19 -0.55 8.50 8.33 1m5aA1 CYS 6 HA -0.01 -0.09 0.26 -0.75 4.58 3.99 1m5aA1 CYS 6 HB2 -0.04 0.11 -0.13 -0.04 2.97 2.87 1m5aA1 CYS 6 HB3 -0.02 -0.02 -0.25 -0.04 2.97 2.63 1m5aA1 CYS 7 H -0.02 0.19 -0.52 -0.55 8.50 7.61 1m5aA1 CYS 7 HA -0.01 0.15 0.75 -0.75 4.58 4.71 1m5aA1 CYS 7 HB2 -0.02 0.03 0.09 -0.04 2.97 3.03 1m5aA1 CYS 7 HB3 -0.02 0.02 0.15 -0.04 2.97 3.08 1m5aA1 THR 8 H -0.01 0.64 0.11 -0.55 8.28 8.48 1m5aA1 THR 8 HA -0.00 0.04 0.53 -0.75 4.39 4.19 1m5aA1 THR 8 HB -0.00 -0.06 0.03 -0.04 4.32 4.25 1m5aA1 THR 8 HG23 -0.01 -0.01 0.04 -0.04 1.22 1.20 1m5aA1 SER 9 H -0.00 0.32 -0.36 -0.55 8.46 7.87 1m5aA1 SER 9 HA 0.00 0.07 0.72 -0.75 4.49 4.52 1m5aA1 SER 9 HB2 0.00 -0.04 -0.13 -0.04 3.95 3.74 1m5aA1 SER 9 HB3 0.00 0.12 0.17 -0.04 3.93 4.19 1m5aA1 ILE 10 H 0.01 0.24 0.25 -0.55 8.25 8.20 1m5aA1 ILE 10 HA 0.01 0.14 0.73 -0.75 4.18 4.30 1m5aA1 ILE 10 HB 0.01 -0.10 -0.29 -0.04 1.89 1.47 1m5aA1 ILE 10 HG12 0.01 -0.07 -0.07 -0.04 1.49 1.32 1m5aA1 ILE 10 HG13 0.01 -0.00 0.02 -0.04 1.21 1.20 1m5aA1 ILE 10 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.76 1m5aA1 ILE 10 HD13 0.00 0.11 -0.13 -0.04 0.88 0.82 1m5aA1 CYS 11 H 0.01 0.33 0.24 -0.55 8.50 8.53 1m5aA1 CYS 11 HA 0.03 0.09 0.62 -0.75 4.58 4.56 1m5aA1 CYS 11 HB2 0.03 -0.08 0.10 -0.04 2.97 2.98 1m5aA1 CYS 11 HB3 0.01 0.10 -0.25 -0.04 2.97 2.79 1m5aA1 SER 12 H 0.06 0.10 0.18 -0.55 8.46 8.25 1m5aA1 SER 12 HA 0.06 0.30 1.03 -0.75 4.49 5.13 1m5aA1 SER 12 HB2 0.22 -0.02 0.17 -0.04 3.95 4.28 1m5aA1 SER 12 HB3 0.10 0.15 0.10 -0.04 3.93 4.24 1m5aA1 LEU 13 H 0.02 0.23 0.18 -0.55 8.37 8.26 1m5aA1 LEU 13 HA -0.05 0.16 0.49 -0.75 4.35 4.20 1m5aA1 LEU 13 HB2 -0.29 -0.00 0.06 -0.04 1.64 1.37 1m5aA1 LEU 13 HB3 -0.20 0.05 0.02 -0.04 1.64 1.47 1m5aA1 LEU 13 HG -0.04 -0.02 0.10 -0.04 1.64 1.63 1m5aA1 LEU 13 HD13 -0.07 0.02 0.02 -0.04 0.93 0.86 1m5aA1 LEU 13 HD23 -0.04 0.02 -0.03 -0.04 0.89 0.80 1m5aA1 TYR 14 H 0.18 0.08 -0.14 -0.55 8.29 7.85 1m5aA1 TYR 14 HA 0.02 0.16 0.59 -0.75 4.56 4.57 1m5aA1 TYR 14 HB2 0.01 -0.06 0.04 -0.04 3.06 3.01 1m5aA1 TYR 14 HB3 0.01 0.09 -0.03 -0.04 2.98 3.00 1m5aA1 TYR 14 HD2 0.01 -0.02 0.05 -0.04 7.15 7.15 1m5aA1 TYR 14 HE2 0.01 0.03 0.01 -0.04 6.85 6.86 1m5aA1 GLN 15 H 0.15 -0.01 -0.21 -0.55 8.47 7.85 1m5aA1 GLN 15 HA 0.11 0.14 0.55 -0.75 4.36 4.40 1m5aA1 GLN 15 HB2 0.08 0.06 0.11 -0.04 2.15 2.37 1m5aA1 GLN 15 HB3 0.11 0.05 0.09 -0.04 2.02 2.23 1m5aA1 GLN 15 HG2 0.08 0.08 0.04 -0.04 2.40 2.55 1m5aA1 GLN 15 HG3 0.10 -0.14 0.08 -0.04 2.39 2.40 1m5aA1 GLN 15 HE21 0.04 0.08 0.04 -0.04 6.97 7.08 1m5aA1 GLN 15 HE22 0.04 0.02 0.02 -0.04 7.69 7.74 1m5aA1 LEU 16 H 0.06 0.23 -0.38 -0.55 8.37 7.74 1m5aA1 LEU 16 HA 0.21 0.04 0.30 -0.75 4.35 4.14 1m5aA1 LEU 16 HB2 0.01 0.15 0.10 -0.04 1.64 1.86 1m5aA1 LEU 16 HB3 0.05 -0.02 -0.02 -0.04 1.64 1.61 1m5aA1 LEU 16 HG 0.02 0.15 -0.05 -0.04 1.64 1.72 1m5aA1 LEU 16 HD13 -0.01 -0.00 -0.06 -0.04 0.93 0.81 1m5aA1 LEU 16 HD23 -0.00 -0.01 -0.11 -0.04 0.89 0.72 1m5aA1 GLU 17 H 0.03 0.33 -0.25 -0.55 8.60 8.16 1m5aA1 GLU 17 HA 0.02 0.04 0.50 -0.75 4.29 4.09 1m5aA1 GLU 17 HB2 0.04 0.22 0.10 -0.04 2.09 2.42 1m5aA1 GLU 17 HB3 0.01 -0.01 -0.01 -0.04 1.99 1.94 1m5aA1 GLU 17 HG2 -0.02 -0.02 0.09 -0.04 2.34 2.34 1m5aA1 GLU 17 HG3 -0.08 0.08 0.12 -0.04 2.34 2.42 1m5aA1 ASN 18 H 0.05 0.37 -0.67 -0.55 8.53 7.73 1m5aA1 ASN 18 HA -0.11 0.09 0.35 -0.75 4.76 4.33 1m5aA1 ASN 18 HB2 -0.21 0.03 0.12 -0.04 2.88 2.79 1m5aA1 ASN 18 HB3 -0.20 -0.04 0.15 -0.04 2.79 2.66 1m5aA1 ASN 18 HD21 0.05 -0.08 0.04 -0.04 7.03 6.99 1m5aA1 ASN 18 HD22 0.03 -0.03 0.08 -0.04 7.74 7.78 1m5aA1 TYR 19 H 0.08 0.58 -0.41 -0.55 8.29 7.99 1m5aA1 TYR 19 HA 0.00 0.13 0.60 -0.75 4.56 4.54 1m5aA1 TYR 19 HB2 -0.00 0.10 0.08 -0.04 3.06 3.19 1m5aA1 TYR 19 HB3 -0.00 -0.07 0.09 -0.04 2.98 2.96 1m5aA1 TYR 19 HD2 0.00 0.07 0.04 -0.04 7.15 7.22 1m5aA1 TYR 19 HE2 0.01 0.01 -0.01 -0.04 6.85 6.81 1m5aA1 CYS 20 H -0.00 0.32 -0.21 -0.55 8.50 8.05 1m5aA1 CYS 20 HA 0.03 0.02 0.65 -0.75 4.58 4.52 1m5aA1 CYS 20 HB2 -0.01 0.08 0.00 -0.04 2.97 3.01 1m5aA1 CYS 20 HB3 0.00 -0.05 0.08 -0.04 2.97 2.96 1m5aA1 ASN 21 H 0.01 0.05 0.08 -0.55 8.53 8.12 1m5aA1 ASN 21 HA -0.01 0.16 0.29 -0.75 4.76 4.45 1m5aA1 ASN 21 HB2 0.00 -0.02 0.11 -0.04 2.88 2.93 1m5aA1 ASN 21 HB3 0.00 0.01 0.07 -0.04 2.79 2.83 1m5aA1 ASN 21 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 1m5aA1 ASN 21 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73