============================================================================= 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 -0.104 -0.121 -7.196 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2fxyA12 GLY 55 HA2 -0.00 -0.01 0.19 -0.51 4.01 3.68 2fxyA12 GLY 55 HA3 0.00 -0.04 0.16 -0.51 4.01 3.62 2fxyA12 PRO 56 HA 0.01 0.19 0.65 -0.51 4.44 4.78 2fxyA12 PRO 56 HB2 0.02 -0.22 0.11 -0.04 2.28 2.15 2fxyA12 PRO 56 HB3 0.01 0.11 0.10 -0.04 2.02 2.19 2fxyA12 PRO 56 HG2 0.01 -0.13 0.20 -0.04 2.03 2.07 2fxyA12 PRO 56 HG3 0.01 0.11 0.11 -0.04 2.03 2.22 2fxyA12 PRO 56 HD2 0.01 0.14 0.19 -0.04 3.68 3.97 2fxyA12 PRO 56 HD3 0.00 0.15 0.18 -0.04 3.65 3.94 2fxyA12 GLU 57 H 0.01 0.18 0.14 -0.55 8.60 8.39 2fxyA12 GLU 57 HA 0.03 -0.05 0.33 -0.75 4.29 3.84 2fxyA12 GLU 57 HB2 -0.00 0.09 -0.16 -0.04 2.09 1.97 2fxyA12 GLU 57 HB3 -0.01 0.15 0.01 -0.04 1.99 2.10 2fxyA12 GLU 57 HG2 -0.02 -0.02 0.12 -0.04 2.34 2.38 2fxyA12 GLU 57 HG3 0.01 -0.07 0.08 -0.04 2.34 2.32 2fxyA12 ALA 58 H 0.04 -0.07 -0.50 -0.55 8.40 7.32 2fxyA12 ALA 58 HA 0.13 0.27 0.91 -0.75 4.34 4.89 2fxyA12 ALA 58 HB3 0.05 0.07 0.01 -0.04 1.41 1.51 2fxyA12 SER 59 H 0.04 0.06 0.08 -0.55 8.46 8.10 2fxyA12 SER 59 HA 0.02 0.16 0.37 -0.75 4.49 4.29 2fxyA12 SER 59 HB2 0.02 -0.00 0.00 -0.04 3.95 3.93 2fxyA12 SER 59 HB3 0.01 0.10 0.06 -0.04 3.93 4.06 2fxyA12 ALA 60 H 0.06 -0.01 -0.41 -0.55 8.40 7.49 2fxyA12 ALA 60 HA 0.04 0.16 0.47 -0.75 4.34 4.25 2fxyA12 ALA 60 HB3 0.05 0.03 -0.01 -0.04 1.41 1.44 2fxyA12 PHE 61 H 0.19 0.15 -0.35 -0.55 8.34 7.78 2fxyA12 PHE 61 HA 0.00 0.02 0.41 -0.75 4.62 4.31 2fxyA12 PHE 61 HB2 0.00 0.12 0.17 -0.04 3.15 3.39 2fxyA12 PHE 61 HB3 0.00 0.13 0.14 -0.04 3.06 3.29 2fxyA12 PHE 61 HD2 0.00 -0.02 0.07 -0.04 7.28 7.29 2fxyA12 PHE 61 HE2 0.00 0.00 0.01 -0.04 7.38 7.35 2fxyA12 PHE 61 HZ 0.00 0.01 0.00 -0.04 7.32 7.29 2fxyA12 THR 62 H 0.04 0.35 -0.47 -0.55 8.28 7.65 2fxyA12 THR 62 HA -0.25 0.10 0.53 -0.75 4.39 4.01 2fxyA12 THR 62 HB -0.06 0.01 0.05 -0.04 4.32 4.27 2fxyA12 THR 62 HG23 -0.00 0.02 0.00 -0.04 1.22 1.19 2fxyA12 LYS 63 H -0.02 0.29 -0.75 -0.55 8.42 7.39 2fxyA12 LYS 63 HA -0.03 0.20 0.95 -0.75 4.32 4.69 2fxyA12 LYS 63 HB2 0.01 0.16 0.15 -0.04 1.87 2.14 2fxyA12 LYS 63 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 2fxyA12 LYS 63 HG2 -0.01 0.06 0.01 -0.04 1.46 1.47 2fxyA12 LYS 63 HG3 0.00 -0.03 -0.01 -0.04 1.46 1.38 2fxyA12 LYS 63 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.60 2fxyA12 LYS 63 HD3 -0.01 -0.05 0.00 -0.04 1.68 1.58 2fxyA12 LYS 63 HE2 -0.01 0.03 0.03 -0.04 2.99 2.99 2fxyA12 LYS 63 HE3 -0.01 -0.00 -0.00 -0.04 2.99 2.94 2fxyA12 LYS 64 H 0.03 0.72 0.25 -0.55 8.42 8.86 2fxyA12 LYS 64 HA 0.02 0.06 0.39 -0.75 4.32 4.04 2fxyA12 LYS 64 HB2 0.05 0.02 0.04 -0.04 1.87 1.94 2fxyA12 LYS 64 HB3 0.05 0.01 0.11 -0.04 1.79 1.92 2fxyA12 LYS 64 HG2 0.14 0.06 0.17 -0.04 1.46 1.79 2fxyA12 LYS 64 HG3 0.14 0.05 -0.08 -0.04 1.46 1.53 2fxyA12 LYS 64 HD2 0.24 0.02 -0.02 -0.04 1.69 1.89 2fxyA12 LYS 64 HD3 0.09 0.01 -0.04 -0.04 1.68 1.71 2fxyA12 LYS 64 HE2 0.08 0.00 -0.13 -0.04 2.99 2.90 2fxyA12 LYS 64 HE3 0.18 -0.10 -0.37 -0.04 2.99 2.66 2fxyA12 MET 65 H -0.04 0.28 -0.23 -0.55 8.47 7.94 2fxyA12 MET 65 HA -0.01 0.07 0.40 -0.75 4.52 4.22 2fxyA12 MET 65 HB2 -0.27 0.07 0.14 -0.04 2.15 2.05 2fxyA12 MET 65 HB3 -0.24 0.01 0.06 -0.04 2.03 1.82 2fxyA12 MET 65 HG2 -0.06 -0.03 -0.01 -0.04 2.63 2.49 2fxyA12 MET 65 HG3 -0.20 0.01 -0.02 -0.04 2.56 2.31 2fxyA12 MET 65 HE3 -0.04 -0.01 -0.21 -0.04 2.10 1.80 2fxyA12 VAL 66 H -0.07 0.16 -0.39 -0.55 8.24 7.39 2fxyA12 VAL 66 HA -0.04 0.07 0.30 -0.75 4.13 3.70 2fxyA12 VAL 66 HB -0.03 0.09 0.01 -0.04 2.12 2.15 2fxyA12 VAL 66 HG13 -0.03 -0.01 0.03 -0.04 0.97 0.92 2fxyA12 VAL 66 HG23 -0.06 -0.01 -0.02 -0.04 0.95 0.82 2fxyA12 GLU 67 H -0.02 0.37 -0.48 -0.55 8.60 7.92 2fxyA12 GLU 67 HA -0.01 0.01 0.56 -0.75 4.29 4.10 2fxyA12 GLU 67 HB2 -0.00 -0.00 0.05 -0.04 2.09 2.09 2fxyA12 GLU 67 HB3 0.00 0.09 0.13 -0.04 1.99 2.17 2fxyA12 GLU 67 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 2fxyA12 GLU 67 HG3 0.00 -0.06 0.09 -0.04 2.34 2.33 2fxyA12 ASN 68 H -0.00 0.39 -0.21 -0.55 8.53 8.16 2fxyA12 ASN 68 HA 0.01 -0.02 0.41 -0.75 4.76 4.41 2fxyA12 ASN 68 HB2 0.01 0.04 0.27 -0.04 2.88 3.16 2fxyA12 ASN 68 HB3 0.01 -0.00 -0.00 -0.04 2.79 2.75 2fxyA12 ASN 68 HD21 0.04 0.07 -0.07 -0.04 7.03 7.03 2fxyA12 ASN 68 HD22 0.03 -0.05 -0.01 -0.04 7.74 7.68 2fxyA12 ALA 69 H -0.01 0.28 -0.56 -0.55 8.40 7.57 2fxyA12 ALA 69 HA -0.00 0.08 0.57 -0.75 4.34 4.23 2fxyA12 ALA 69 HB3 -0.00 0.01 -0.02 -0.04 1.41 1.36 2fxyA12 LYS 70 H -0.01 0.22 -0.06 -0.55 8.42 8.02 2fxyA12 LYS 70 HA -0.01 0.09 0.46 -0.75 4.32 4.11 2fxyA12 LYS 70 HB2 -0.01 0.03 0.28 -0.04 1.87 2.13 2fxyA12 LYS 70 HB3 -0.01 -0.15 -0.03 -0.04 1.79 1.56 2fxyA12 LYS 70 HG2 -0.01 -0.02 0.10 -0.04 1.46 1.49 2fxyA12 LYS 70 HG3 -0.01 -0.00 -0.10 -0.04 1.46 1.31 2fxyA12 LYS 70 HD2 -0.01 -0.03 -0.04 -0.04 1.69 1.58 2fxyA12 LYS 70 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 2fxyA12 LYS 70 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 2fxyA12 LYS 70 HE3 -0.01 -0.04 -0.18 -0.04 2.99 2.72 2fxyA12 LYS 71 H -0.00 0.02 -0.50 -0.55 8.42 7.38 2fxyA12 LYS 71 HA -0.00 -0.01 0.21 -0.75 4.32 3.76 2fxyA12 LYS 71 HB2 -0.00 0.21 0.28 -0.04 1.87 2.31 2fxyA12 LYS 71 HB3 -0.00 -0.07 0.16 -0.04 1.79 1.83 2fxyA12 LYS 71 HG2 -0.01 0.22 -0.53 -0.04 1.46 1.11 2fxyA12 LYS 71 HG3 -0.00 -0.06 -0.06 -0.04 1.46 1.29 2fxyA12 LYS 71 HD2 -0.00 -0.07 -0.01 -0.04 1.69 1.56 2fxyA12 LYS 71 HD3 -0.00 0.02 -0.10 -0.04 1.68 1.55 2fxyA12 LYS 71 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 2fxyA12 LYS 71 HE3 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2fxyA12 ILE 72 H -0.00 0.03 -0.21 -0.55 8.25 7.52 2fxyA12 ILE 72 HA -0.00 0.15 0.14 -0.75 4.18 3.71 2fxyA12 ILE 72 HB -0.00 0.02 0.03 -0.04 1.89 1.90 2fxyA12 ILE 72 HG12 -0.00 -0.03 0.03 -0.04 1.49 1.45 2fxyA12 ILE 72 HG13 -0.00 0.01 -0.01 -0.04 1.21 1.17 2fxyA12 ILE 72 HG23 -0.00 0.00 -0.04 -0.04 0.93 0.85 2fxyA12 ILE 72 HD13 -0.00 0.01 0.01 -0.04 0.88 0.85