============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 3 1.000 114.556 3.553 15.754 -99.200 -91.000 PHE 7 1.000 117.588 0.218 12.268 -99.200 -91.000 TYR 11 0.840 118.326 -3.350 7.035 -99.200 -91.000 HIS 16 0.900 121.552 -1.297 -0.901 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ry1S1 LEU 50 HA 0.03 -0.01 0.23 -0.75 4.35 3.85 1ry1S1 LEU 50 HB2 0.03 -0.05 0.09 -0.04 1.64 1.68 1ry1S1 LEU 50 HB3 0.03 0.02 -0.08 -0.04 1.64 1.57 1ry1S1 LEU 50 HG 0.02 0.01 0.05 -0.04 1.64 1.69 1ry1S1 LEU 50 HD13 0.02 0.01 0.01 -0.04 0.93 0.93 1ry1S1 LEU 50 HD23 0.02 0.00 0.03 -0.04 0.89 0.90 1ry1S1 GLY 51 H 0.06 0.21 0.10 -0.55 8.43 8.25 1ry1S1 GLY 51 HA2 0.06 0.03 0.34 -0.51 4.01 3.94 1ry1S1 GLY 51 HA3 0.08 0.06 0.32 -0.51 4.01 3.95 1ry1S1 PHE 52 H 0.20 0.14 -0.35 -0.55 8.34 7.78 1ry1S1 PHE 52 HA 0.04 0.11 0.50 -0.75 4.62 4.51 1ry1S1 PHE 52 HB2 -0.00 -0.00 0.06 -0.04 3.15 3.16 1ry1S1 PHE 52 HB3 0.01 0.05 0.11 -0.04 3.06 3.19 1ry1S1 PHE 52 HD2 -0.01 0.00 0.01 -0.04 7.28 7.25 1ry1S1 PHE 52 HE2 -0.26 0.01 -0.03 -0.04 7.38 7.06 1ry1S1 PHE 52 HZ -0.46 0.01 -0.04 -0.04 7.32 6.80 1ry1S1 PRO 53 HA -0.39 0.04 0.40 -0.51 4.44 3.98 1ry1S1 PRO 53 HB2 -0.06 0.02 0.14 -0.04 2.28 2.34 1ry1S1 PRO 53 HB3 -0.12 0.04 0.07 -0.04 2.02 1.98 1ry1S1 PRO 53 HG2 -0.03 0.08 0.08 -0.04 2.03 2.13 1ry1S1 PRO 53 HG3 -0.22 0.04 0.07 -0.04 2.03 1.88 1ry1S1 PRO 53 HD2 0.03 0.23 0.02 -0.04 3.68 3.92 1ry1S1 PRO 53 HD3 0.16 0.06 0.13 -0.04 3.65 3.95 1ry1S1 ILE 54 H -0.02 0.44 -0.02 -0.55 8.25 8.10 1ry1S1 ILE 54 HA -0.01 -0.00 0.32 -0.75 4.18 3.73 1ry1S1 ILE 54 HB 0.02 0.08 0.01 -0.04 1.89 1.97 1ry1S1 ILE 54 HG12 0.00 -0.03 0.04 -0.04 1.49 1.46 1ry1S1 ILE 54 HG13 0.00 -0.01 0.11 -0.04 1.21 1.27 1ry1S1 ILE 54 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.77 1ry1S1 ILE 54 HD13 0.02 -0.02 -0.09 -0.04 0.88 0.75 1ry1S1 ASN 55 H 0.04 0.34 -0.44 -0.55 8.53 7.93 1ry1S1 ASN 55 HA 0.04 0.02 0.57 -0.75 4.76 4.63 1ry1S1 ASN 55 HB2 0.12 0.47 0.30 -0.04 2.88 3.74 1ry1S1 ASN 55 HB3 0.11 -0.09 0.06 -0.04 2.79 2.83 1ry1S1 ASN 55 HD21 0.05 -0.11 0.06 -0.04 7.03 6.99 1ry1S1 ASN 55 HD22 0.08 0.55 0.31 -0.04 7.74 8.64 1ry1S1 PHE 56 H 0.07 0.77 0.11 -0.55 8.34 8.74 1ry1S1 PHE 56 HA 0.02 0.04 0.64 -0.75 4.62 4.57 1ry1S1 PHE 56 HB2 -0.09 0.02 0.08 -0.04 3.15 3.13 1ry1S1 PHE 56 HB3 -0.45 -0.02 0.08 -0.04 3.06 2.62 1ry1S1 PHE 56 HD2 -0.08 0.01 -0.03 -0.04 7.28 7.14 1ry1S1 PHE 56 HE2 -0.06 0.01 -0.01 -0.04 7.38 7.27 1ry1S1 PHE 56 HZ -0.09 0.01 -0.00 -0.04 7.32 7.20 1ry1S1 LEU 57 H -0.05 1.03 0.07 -0.55 8.37 8.87 1ry1S1 LEU 57 HA -0.15 0.03 0.55 -0.75 4.35 4.03 1ry1S1 LEU 57 HB2 -0.04 -0.04 0.04 -0.04 1.64 1.55 1ry1S1 LEU 57 HB3 -0.04 0.11 0.06 -0.04 1.64 1.73 1ry1S1 LEU 57 HG -0.02 0.02 -0.41 -0.04 1.64 1.18 1ry1S1 LEU 57 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1ry1S1 LEU 57 HD23 -0.01 -0.00 -0.06 -0.04 0.89 0.78 1ry1S1 THR 58 H -0.04 0.46 -0.14 -0.55 8.28 8.01 1ry1S1 THR 58 HA -0.03 0.00 0.42 -0.75 4.39 4.03 1ry1S1 THR 58 HB -0.00 0.14 0.18 -0.04 4.32 4.59 1ry1S1 THR 58 HG23 -0.01 -0.03 -0.03 -0.04 1.22 1.12 1ry1S1 LEU 59 H -0.07 0.35 -0.38 -0.55 8.37 7.72 1ry1S1 LEU 59 HA -0.04 0.03 0.49 -0.75 4.35 4.07 1ry1S1 LEU 59 HB2 0.03 -0.01 0.13 -0.04 1.64 1.75 1ry1S1 LEU 59 HB3 -0.06 0.08 0.29 -0.04 1.64 1.91 1ry1S1 LEU 59 HG -0.08 0.03 -0.11 -0.04 1.64 1.43 1ry1S1 LEU 59 HD13 0.03 -0.02 -0.06 -0.04 0.93 0.83 1ry1S1 LEU 59 HD23 0.23 -0.02 0.01 -0.04 0.89 1.07 1ry1S1 TYR 60 H -0.32 0.71 -0.00 -0.55 8.29 8.12 1ry1S1 TYR 60 HA -0.25 -0.02 0.34 -0.75 4.56 3.88 1ry1S1 TYR 60 HB2 -0.92 0.05 0.18 -0.04 3.06 2.33 1ry1S1 TYR 60 HB3 -0.40 0.02 0.16 -0.04 2.98 2.72 1ry1S1 TYR 60 HD2 -0.15 -0.00 -0.00 -0.04 7.15 6.96 1ry1S1 TYR 60 HE2 -0.05 -0.01 -0.00 -0.04 6.85 6.74 1ry1S1 VAL 61 H -0.12 0.55 -0.42 -0.55 8.24 7.69 1ry1S1 VAL 61 HA -0.30 0.00 0.48 -0.75 4.13 3.56 1ry1S1 VAL 61 HB -0.04 0.10 0.16 -0.04 2.12 2.31 1ry1S1 VAL 61 HG13 0.13 -0.02 -0.06 -0.04 0.97 0.97 1ry1S1 VAL 61 HG23 -0.02 0.04 0.01 -0.04 0.95 0.93 1ry1S1 THR 62 H -0.07 0.44 -0.04 -0.55 8.28 8.06 1ry1S1 THR 62 HA -0.01 -0.01 0.22 -0.75 4.39 3.83 1ry1S1 THR 62 HB -0.04 0.05 0.12 -0.04 4.32 4.41 1ry1S1 THR 62 HG23 -0.01 -0.02 -0.01 -0.04 1.22 1.14 1ry1S1 VAL 63 H -0.13 0.34 -0.28 -0.55 8.24 7.62 1ry1S1 VAL 63 HA -0.06 0.04 0.37 -0.75 4.13 3.72 1ry1S1 VAL 63 HB -0.16 0.04 0.05 -0.04 2.12 2.01 1ry1S1 VAL 63 HG13 -0.04 -0.02 -0.11 -0.04 0.97 0.77 1ry1S1 VAL 63 HG23 -0.03 0.06 0.00 -0.04 0.95 0.94 1ry1S1 GLN 64 H -0.37 0.39 -0.09 -0.55 8.47 7.86 1ry1S1 GLN 64 HA -0.24 -0.01 0.44 -0.75 4.36 3.80 1ry1S1 GLN 64 HB2 -0.71 -0.01 0.15 -0.04 2.15 1.54 1ry1S1 GLN 64 HB3 -0.68 0.14 0.18 -0.04 2.02 1.62 1ry1S1 GLN 64 HG2 -0.50 -0.03 -0.23 -0.04 2.40 1.59 1ry1S1 GLN 64 HG3 -0.28 -0.05 0.07 -0.04 2.39 2.08 1ry1S1 GLN 64 HE21 -0.23 -0.06 -0.02 -0.04 6.97 6.62 1ry1S1 GLN 64 HE22 -0.88 0.04 -0.04 -0.04 7.69 6.77 1ry1S1 HIS 65 H -0.20 0.52 -0.22 -0.55 8.41 7.96 1ry1S1 HIS 65 HA -0.07 0.01 0.77 -0.75 4.63 4.59 1ry1S1 HIS 65 HB2 -0.07 0.11 0.11 -0.04 3.26 3.36 1ry1S1 HIS 65 HB3 -0.05 -0.12 0.05 -0.04 3.20 3.03 1ry1S1 HIS 65 HD2 -0.06 -0.00 -0.00 -0.04 6.97 6.87 1ry1S1 HIS 65 HE1 -0.06 -0.03 -0.02 -0.04 7.75 7.60 1ry1S1 LYS 66 H 0.02 0.22 0.08 -0.55 8.42 8.19 1ry1S1 LYS 66 HA -0.01 0.18 0.26 -0.75 4.32 4.00 1ry1S1 LYS 66 HB2 0.00 -0.06 0.10 -0.04 1.87 1.88 1ry1S1 LYS 66 HB3 -0.00 -0.03 0.06 -0.04 1.79 1.77 1ry1S1 LYS 66 HG2 -0.03 0.14 0.06 -0.04 1.46 1.59 1ry1S1 LYS 66 HG3 -0.01 -0.06 0.06 -0.04 1.46 1.40 1ry1S1 LYS 66 HD2 -0.01 -0.07 0.06 -0.04 1.69 1.62 1ry1S1 LYS 66 HD3 -0.02 0.11 0.02 -0.04 1.68 1.75 1ry1S1 LYS 66 HE2 -0.03 0.11 0.03 -0.04 2.99 3.06 1ry1S1 LYS 66 HE3 -0.02 -0.08 0.03 -0.04 2.99 2.88 1ry1S1 LYS 67 H 0.02 0.04 -0.43 -0.55 8.42 7.49 1ry1S1 LYS 67 HA -0.00 0.26 0.79 -0.75 4.32 4.61 1ry1S1 LYS 67 HB2 -0.01 -0.01 0.02 -0.04 1.87 1.82 1ry1S1 LYS 67 HB3 -0.01 0.00 0.04 -0.04 1.79 1.79 1ry1S1 LYS 67 HG2 -0.00 0.08 -0.15 -0.04 1.46 1.35 1ry1S1 LYS 67 HG3 -0.00 -0.04 -0.10 -0.04 1.46 1.28 1ry1S1 LYS 67 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1ry1S1 LYS 67 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.60 1ry1S1 LYS 67 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.91 1ry1S1 LYS 67 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94