============================================================================= 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. PHE 7 1.000 -0.056 0.015 -7.205 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fxyA9 GLY 55 HA2 -0.00 -0.05 0.18 -0.51 4.01 3.63 2fxyA9 GLY 55 HA3 -0.00 -0.05 0.11 -0.51 4.01 3.55 2fxyA9 PRO 56 HA 0.01 0.23 0.65 -0.51 4.44 4.82 2fxyA9 PRO 56 HB2 0.02 -0.22 0.11 -0.04 2.28 2.15 2fxyA9 PRO 56 HB3 0.01 0.13 0.10 -0.04 2.02 2.22 2fxyA9 PRO 56 HG2 0.01 -0.13 0.20 -0.04 2.03 2.07 2fxyA9 PRO 56 HG3 0.01 0.13 0.11 -0.04 2.03 2.24 2fxyA9 PRO 56 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 2fxyA9 PRO 56 HD3 0.00 0.19 0.18 -0.04 3.65 3.99 2fxyA9 GLU 57 H 0.01 0.16 0.13 -0.55 8.60 8.36 2fxyA9 GLU 57 HA 0.03 -0.06 0.32 -0.75 4.29 3.83 2fxyA9 GLU 57 HB2 -0.01 0.02 -0.16 -0.04 2.09 1.90 2fxyA9 GLU 57 HB3 -0.03 0.18 0.01 -0.04 1.99 2.11 2fxyA9 GLU 57 HG2 -0.06 0.01 0.12 -0.04 2.34 2.36 2fxyA9 GLU 57 HG3 -0.00 -0.08 0.07 -0.04 2.34 2.29 2fxyA9 ALA 58 H 0.04 -0.09 -0.52 -0.55 8.40 7.29 2fxyA9 ALA 58 HA 0.13 0.29 0.93 -0.75 4.34 4.93 2fxyA9 ALA 58 HB3 0.05 0.06 0.04 -0.04 1.41 1.51 2fxyA9 SER 59 H 0.04 0.12 0.09 -0.55 8.46 8.16 2fxyA9 SER 59 HA 0.02 0.17 0.37 -0.75 4.49 4.30 2fxyA9 SER 59 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 2fxyA9 SER 59 HB3 0.02 0.09 0.03 -0.04 3.93 4.03 2fxyA9 ALA 60 H 0.06 -0.03 -0.36 -0.55 8.40 7.52 2fxyA9 ALA 60 HA 0.04 0.17 0.48 -0.75 4.34 4.27 2fxyA9 ALA 60 HB3 0.05 0.04 0.01 -0.04 1.41 1.47 2fxyA9 PHE 61 H 0.19 0.11 -0.42 -0.55 8.34 7.66 2fxyA9 PHE 61 HA 0.00 0.02 0.40 -0.75 4.62 4.29 2fxyA9 PHE 61 HB2 0.00 0.12 0.13 -0.04 3.15 3.35 2fxyA9 PHE 61 HB3 0.00 0.14 0.12 -0.04 3.06 3.28 2fxyA9 PHE 61 HD2 0.00 -0.02 0.07 -0.04 7.28 7.29 2fxyA9 PHE 61 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 2fxyA9 PHE 61 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 2fxyA9 THR 62 H 0.04 0.35 -0.49 -0.55 8.28 7.63 2fxyA9 THR 62 HA -0.25 0.10 0.52 -0.75 4.39 4.00 2fxyA9 THR 62 HB -0.06 0.01 0.05 -0.04 4.32 4.28 2fxyA9 THR 62 HG23 -0.00 0.01 0.00 -0.04 1.22 1.19 2fxyA9 LYS 63 H -0.02 0.28 -0.75 -0.55 8.42 7.38 2fxyA9 LYS 63 HA -0.03 0.21 0.94 -0.75 4.32 4.69 2fxyA9 LYS 63 HB2 0.01 0.15 0.15 -0.04 1.87 2.14 2fxyA9 LYS 63 HB3 0.01 -0.03 0.04 -0.04 1.79 1.76 2fxyA9 LYS 63 HG2 0.00 -0.03 -0.01 -0.04 1.46 1.38 2fxyA9 LYS 63 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.41 2fxyA9 LYS 63 HD2 -0.01 0.04 -0.26 -0.04 1.69 1.42 2fxyA9 LYS 63 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2fxyA9 LYS 63 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 2fxyA9 LYS 63 HE3 -0.02 -0.08 0.13 -0.04 2.99 2.98 2fxyA9 LYS 64 H 0.03 0.72 0.24 -0.55 8.42 8.86 2fxyA9 LYS 64 HA 0.02 0.06 0.39 -0.75 4.32 4.04 2fxyA9 LYS 64 HB2 0.05 0.02 0.04 -0.04 1.87 1.94 2fxyA9 LYS 64 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 2fxyA9 LYS 64 HG2 0.15 0.07 0.15 -0.04 1.46 1.78 2fxyA9 LYS 64 HG3 0.13 0.06 -0.07 -0.04 1.46 1.54 2fxyA9 LYS 64 HD2 0.23 0.03 -0.02 -0.04 1.69 1.89 2fxyA9 LYS 64 HD3 0.09 0.01 -0.04 -0.04 1.68 1.71 2fxyA9 LYS 64 HE2 0.08 -0.00 -0.13 -0.04 2.99 2.90 2fxyA9 LYS 64 HE3 0.17 -0.09 -0.28 -0.04 2.99 2.75 2fxyA9 MET 65 H -0.04 0.29 -0.22 -0.55 8.47 7.94 2fxyA9 MET 65 HA -0.01 0.06 0.40 -0.75 4.52 4.22 2fxyA9 MET 65 HB2 -0.26 0.06 0.14 -0.04 2.15 2.05 2fxyA9 MET 65 HB3 -0.24 0.02 0.06 -0.04 2.03 1.82 2fxyA9 MET 65 HG2 -0.06 -0.03 -0.01 -0.04 2.63 2.49 2fxyA9 MET 65 HG3 -0.20 0.01 -0.02 -0.04 2.56 2.31 2fxyA9 MET 65 HE3 -0.04 -0.01 -0.19 -0.04 2.10 1.82 2fxyA9 VAL 66 H -0.07 0.15 -0.40 -0.55 8.24 7.37 2fxyA9 VAL 66 HA -0.04 0.06 0.30 -0.75 4.13 3.70 2fxyA9 VAL 66 HB -0.03 0.09 0.01 -0.04 2.12 2.14 2fxyA9 VAL 66 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.92 2fxyA9 VAL 66 HG23 -0.07 -0.01 -0.02 -0.04 0.95 0.81 2fxyA9 GLU 67 H -0.02 0.36 -0.49 -0.55 8.60 7.90 2fxyA9 GLU 67 HA -0.01 0.02 0.57 -0.75 4.29 4.12 2fxyA9 GLU 67 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.09 2fxyA9 GLU 67 HB3 0.00 0.09 0.14 -0.04 1.99 2.18 2fxyA9 GLU 67 HG2 0.00 0.02 -0.13 -0.04 2.34 2.19 2fxyA9 GLU 67 HG3 0.00 -0.06 0.08 -0.04 2.34 2.32 2fxyA9 ASN 68 H -0.00 0.42 -0.17 -0.55 8.53 8.24 2fxyA9 ASN 68 HA 0.01 -0.01 0.41 -0.75 4.76 4.41 2fxyA9 ASN 68 HB2 0.01 0.15 0.28 -0.04 2.88 3.28 2fxyA9 ASN 68 HB3 0.01 -0.04 0.00 -0.04 2.79 2.72 2fxyA9 ASN 68 HD21 0.04 0.06 -0.47 -0.04 7.03 6.62 2fxyA9 ASN 68 HD22 0.05 -0.09 -0.10 -0.04 7.74 7.56 2fxyA9 ALA 69 H -0.01 0.28 -0.59 -0.55 8.40 7.54 2fxyA9 ALA 69 HA -0.00 0.10 0.68 -0.75 4.34 4.36 2fxyA9 ALA 69 HB3 -0.00 0.02 0.03 -0.04 1.41 1.41 2fxyA9 LYS 70 H -0.01 0.27 -0.14 -0.55 8.42 7.99 2fxyA9 LYS 70 HA -0.01 0.12 0.46 -0.75 4.32 4.13 2fxyA9 LYS 70 HB2 -0.01 0.15 0.21 -0.04 1.87 2.18 2fxyA9 LYS 70 HB3 -0.00 -0.12 0.10 -0.04 1.79 1.73 2fxyA9 LYS 70 HG2 -0.01 -0.05 -0.02 -0.04 1.46 1.34 2fxyA9 LYS 70 HG3 -0.01 -0.01 -0.12 -0.04 1.46 1.28 2fxyA9 LYS 70 HD2 -0.01 0.11 0.09 -0.04 1.69 1.84 2fxyA9 LYS 70 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2fxyA9 LYS 70 HE2 -0.01 -0.04 0.00 -0.04 2.99 2.91 2fxyA9 LYS 70 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 2fxyA9 LYS 71 H -0.00 0.02 -0.51 -0.55 8.42 7.37 2fxyA9 LYS 71 HA -0.00 -0.01 0.21 -0.75 4.32 3.76 2fxyA9 LYS 71 HB2 -0.00 0.20 0.29 -0.04 1.87 2.31 2fxyA9 LYS 71 HB3 -0.00 -0.07 0.16 -0.04 1.79 1.84 2fxyA9 LYS 71 HG2 -0.01 0.22 -0.54 -0.04 1.46 1.08 2fxyA9 LYS 71 HG3 -0.00 -0.07 -0.06 -0.04 1.46 1.29 2fxyA9 LYS 71 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.56 2fxyA9 LYS 71 HD3 -0.00 0.03 -0.10 -0.04 1.68 1.56 2fxyA9 LYS 71 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 2fxyA9 LYS 71 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2fxyA9 ILE 72 H -0.00 0.03 -0.23 -0.55 8.25 7.49 2fxyA9 ILE 72 HA -0.00 0.26 0.56 -0.75 4.18 4.24 2fxyA9 ILE 72 HB -0.00 0.00 0.02 -0.04 1.89 1.87 2fxyA9 ILE 72 HG12 -0.00 -0.05 -0.03 -0.04 1.49 1.37 2fxyA9 ILE 72 HG13 -0.00 0.00 0.02 -0.04 1.21 1.19 2fxyA9 ILE 72 HG23 -0.00 0.04 -0.17 -0.04 0.93 0.75 2fxyA9 ILE 72 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85