============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. TYR 8 0.840 8.674 -8.891 4.341 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1qurI1 GLY 49 HA2 0.01 -0.06 0.18 -0.51 4.01 3.63 1qurI1 GLY 49 HA3 0.01 -0.04 0.19 -0.51 4.01 3.66 1qurI1 GLY 50 H 0.01 0.26 0.09 -0.55 8.43 8.25 1qurI1 GLY 50 HA2 0.01 0.04 0.69 -0.51 4.01 4.24 1qurI1 GLY 50 HA3 0.01 0.04 0.27 -0.51 4.01 3.83 1qurI1 GLY 51 H 0.03 -0.00 0.16 -0.55 8.43 8.06 1qurI1 GLY 51 HA2 0.02 0.26 0.94 -0.51 4.01 4.72 1qurI1 GLY 51 HA3 0.02 0.03 0.24 -0.51 4.01 3.79 1qurI1 GLY 52 H 0.05 -0.07 0.11 -0.55 8.43 7.97 1qurI1 GLY 52 HA2 0.11 -0.04 0.36 -0.51 4.01 3.92 1qurI1 GLY 52 HA3 0.16 0.11 0.37 -0.51 4.01 4.14 1qurI1 ASN 53 H 0.10 0.10 -0.06 -0.55 8.53 8.12 1qurI1 ASN 53 HA 0.14 0.12 0.65 -0.75 4.76 4.91 1qurI1 ASN 53 HB2 0.03 0.19 -0.22 -0.04 2.88 2.84 1qurI1 ASN 53 HB3 0.04 -0.06 -0.00 -0.04 2.79 2.72 1qurI1 ASN 53 HD21 0.02 0.01 -0.03 -0.04 7.03 6.98 1qurI1 ASN 53 HD22 0.02 -0.03 0.02 -0.04 7.74 7.71 1qurI1 GLY 54 H 0.26 0.02 0.08 -0.55 8.43 8.25 1qurI1 GLY 54 HA2 0.07 0.10 0.36 -0.51 4.01 4.02 1qurI1 GLY 54 HA3 0.05 0.16 0.59 -0.51 4.01 4.30 1qurI1 ASP 55 H 0.02 0.02 0.08 -0.55 8.40 7.97 1qurI1 ASP 55 HA -0.02 0.34 0.98 -0.75 4.63 5.17 1qurI1 ASP 55 HB2 -0.11 0.04 0.16 -0.04 2.71 2.76 1qurI1 ASP 55 HB3 -0.06 0.03 -0.00 -0.04 2.70 2.64 1qurI1 TYR 56 H 0.21 -0.06 -0.16 -0.55 8.29 7.73 1qurI1 TYR 56 HA 0.00 0.11 0.58 -0.75 4.56 4.49 1qurI1 TYR 56 HB2 0.00 -0.04 -0.01 -0.04 3.06 2.98 1qurI1 TYR 56 HB3 0.00 0.13 -0.06 -0.04 2.98 3.01 1qurI1 TYR 56 HD2 0.00 -0.12 0.00 -0.04 7.15 6.99 1qurI1 TYR 56 HE2 0.00 -0.01 -0.14 -0.04 6.85 6.66 1qurI1 GLU 57 H 0.08 0.10 0.15 -0.55 8.60 8.39 1qurI1 GLU 57 HA 0.04 0.17 0.68 -0.75 4.29 4.42 1qurI1 GLU 57 HB2 0.03 -0.03 0.14 -0.04 2.09 2.19 1qurI1 GLU 57 HB3 0.02 0.05 0.06 -0.04 1.99 2.08 1qurI1 GLU 57 HG2 0.01 0.03 -0.03 -0.04 2.34 2.31 1qurI1 GLU 57 HG3 -0.00 -0.01 0.01 -0.04 2.34 2.30 1qurI1 PRO 58 HA 0.03 -0.00 0.36 -0.51 4.44 4.32 1qurI1 PRO 58 HB2 0.02 -0.01 -0.03 -0.04 2.28 2.21 1qurI1 PRO 58 HB3 0.02 0.01 0.03 -0.04 2.02 2.03 1qurI1 PRO 58 HG2 0.02 0.02 0.06 -0.04 2.03 2.08 1qurI1 PRO 58 HG3 0.03 0.06 0.07 -0.04 2.03 2.14 1qurI1 PRO 58 HD2 0.02 0.06 0.19 -0.04 3.68 3.91 1qurI1 PRO 58 HD3 0.03 0.27 0.28 -0.04 3.65 4.20 1qurI1 ILE 59 H 0.01 0.13 0.12 -0.55 8.25 7.97 1qurI1 ILE 59 HA 0.01 0.23 0.88 -0.75 4.18 4.56 1qurI1 ILE 59 HB 0.00 -0.05 0.12 -0.04 1.89 1.92 1qurI1 ILE 59 HG12 0.02 0.09 -0.07 -0.04 1.49 1.48 1qurI1 ILE 59 HG13 0.02 -0.07 -0.05 -0.04 1.21 1.07 1qurI1 ILE 59 HG23 0.01 0.04 -0.05 -0.04 0.93 0.88 1qurI1 ILE 59 HD13 -0.00 -0.01 -0.01 -0.04 0.88 0.82 1qurI1 PRO 60 HA 0.01 0.05 0.43 -0.51 4.44 4.42 1qurI1 PRO 60 HB2 0.00 -0.12 0.01 -0.04 2.28 2.14 1qurI1 PRO 60 HB3 0.01 0.08 0.08 -0.04 2.02 2.14 1qurI1 PRO 60 HG2 0.01 -0.01 -0.03 -0.04 2.03 1.95 1qurI1 PRO 60 HG3 0.01 0.08 0.02 -0.04 2.03 2.10 1qurI1 PRO 60 HD2 0.01 0.12 0.22 -0.04 3.68 3.99 1qurI1 PRO 60 HD3 0.01 0.22 0.13 -0.04 3.65 3.96 1qurI1 GLU 61 H 0.00 0.15 0.18 -0.55 8.60 8.39 1qurI1 GLU 61 HA 0.00 0.15 0.45 -0.75 4.29 4.14 1qurI1 GLU 61 HB2 0.00 0.04 0.14 -0.04 2.09 2.23 1qurI1 GLU 61 HB3 0.00 -0.02 0.10 -0.04 1.99 2.02 1qurI1 GLU 61 HG2 0.00 0.01 -0.11 -0.04 2.34 2.21 1qurI1 GLU 61 HG3 -0.00 0.02 0.08 -0.04 2.34 2.41 1qurI1 GLU 62 H 0.00 0.03 -0.27 -0.55 8.60 7.82 1qurI1 GLU 62 HA 0.00 0.09 0.34 -0.75 4.29 3.97 1qurI1 GLU 62 HB2 0.00 0.04 0.11 -0.04 2.09 2.20 1qurI1 GLU 62 HB3 0.00 -0.03 0.07 -0.04 1.99 1.99 1qurI1 GLU 62 HG2 0.00 -0.13 -0.09 -0.04 2.34 2.08 1qurI1 GLU 62 HG3 0.00 0.09 -0.32 -0.04 2.34 2.07 1qurI1 ALA 63 H 0.00 0.25 -1.12 -0.55 8.40 6.99 1qurI1 ALA 63 HA 0.00 0.21 0.73 -0.75 4.34 4.52 1qurI1 ALA 63 HB3 0.00 0.03 -0.04 -0.04 1.41 1.36