============================================================================= 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 4 0.840 -16.240 -19.734 5.619 -99.200 -91.000 PHE 8 1.000 -19.495 -23.781 6.944 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jgbB1 ARG 51 HA -0.04 -0.07 0.18 -0.75 4.34 3.66 2jgbB1 ARG 51 HB2 -0.03 -0.01 0.01 -0.04 1.90 1.83 2jgbB1 ARG 51 HB3 -0.05 -0.03 -0.08 -0.04 1.80 1.60 2jgbB1 ARG 51 HG2 -0.04 0.06 -0.25 -0.04 1.67 1.40 2jgbB1 ARG 51 HG3 -0.03 -0.03 -0.00 -0.04 1.67 1.57 2jgbB1 ARG 51 HD2 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2jgbB1 ARG 51 HD3 -0.01 0.01 -0.03 -0.04 3.22 3.14 2jgbB1 ILE 52 H -0.06 0.10 0.06 -0.55 8.25 7.80 2jgbB1 ILE 52 HA -0.19 0.13 0.73 -0.75 4.18 4.10 2jgbB1 ILE 52 HB -0.06 -0.03 0.16 -0.04 1.89 1.92 2jgbB1 ILE 52 HG12 -0.08 0.04 -0.02 -0.04 1.49 1.39 2jgbB1 ILE 52 HG13 -0.05 -0.03 -0.01 -0.04 1.21 1.08 2jgbB1 ILE 52 HG23 -0.34 -0.00 -0.13 -0.04 0.93 0.42 2jgbB1 ILE 52 HD13 0.01 -0.00 0.00 -0.04 0.88 0.85 2jgbB1 ILE 53 H -0.31 0.25 0.18 -0.55 8.25 7.82 2jgbB1 ILE 53 HA -0.14 0.16 0.86 -0.75 4.18 4.30 2jgbB1 ILE 53 HB -0.14 0.01 0.05 -0.04 1.89 1.76 2jgbB1 ILE 53 HG12 -0.06 0.02 -0.22 -0.04 1.49 1.18 2jgbB1 ILE 53 HG13 -0.10 0.11 -0.46 -0.04 1.21 0.71 2jgbB1 ILE 53 HG23 -0.05 -0.03 -0.18 -0.04 0.93 0.63 2jgbB1 ILE 53 HD13 -0.05 -0.01 -0.06 -0.04 0.88 0.72 2jgbB1 TYR 54 H 0.04 0.25 0.13 -0.55 8.29 8.17 2jgbB1 TYR 54 HA -0.08 0.15 0.91 -0.75 4.56 4.79 2jgbB1 TYR 54 HB2 0.07 0.00 0.04 -0.04 3.06 3.14 2jgbB1 TYR 54 HB3 0.17 -0.00 -0.03 -0.04 2.98 3.08 2jgbB1 TYR 54 HD2 -0.18 -0.02 -0.05 -0.04 7.15 6.86 2jgbB1 TYR 54 HE2 -0.04 0.01 -0.08 -0.04 6.85 6.70 2jgbB1 ASP 55 H 0.11 0.12 0.12 -0.55 8.40 8.21 2jgbB1 ASP 55 HA 0.08 0.18 0.59 -0.75 4.63 4.72 2jgbB1 ASP 55 HB2 0.07 -0.06 0.16 -0.04 2.71 2.83 2jgbB1 ASP 55 HB3 0.05 0.12 0.11 -0.04 2.70 2.94 2jgbB1 ARG 56 H 0.06 0.18 0.17 -0.55 8.46 8.33 2jgbB1 ARG 56 HA 0.06 0.14 0.42 -0.75 4.34 4.21 2jgbB1 ARG 56 HB2 0.04 0.05 0.16 -0.04 1.90 2.11 2jgbB1 ARG 56 HB3 0.04 -0.03 0.11 -0.04 1.80 1.88 2jgbB1 ARG 56 HG2 0.02 -0.01 -0.09 -0.04 1.67 1.55 2jgbB1 ARG 56 HG3 0.03 0.04 0.05 -0.04 1.67 1.75 2jgbB1 ARG 56 HD2 0.02 0.01 0.02 -0.04 3.22 3.24 2jgbB1 ARG 56 HD3 0.02 -0.01 -0.02 -0.04 3.22 3.17 2jgbB1 LYS 57 H 0.07 0.08 -0.10 -0.55 8.42 7.91 2jgbB1 LYS 57 HA 0.03 0.10 0.38 -0.75 4.32 4.08 2jgbB1 LYS 57 HB2 0.04 0.02 0.10 -0.04 1.87 1.99 2jgbB1 LYS 57 HB3 0.08 -0.04 0.06 -0.04 1.79 1.86 2jgbB1 LYS 57 HG2 0.05 0.03 -0.14 -0.04 1.46 1.34 2jgbB1 LYS 57 HG3 0.02 0.03 0.03 -0.04 1.46 1.50 2jgbB1 LYS 57 HD2 0.03 0.00 0.01 -0.04 1.69 1.69 2jgbB1 LYS 57 HD3 0.05 -0.01 -0.02 -0.04 1.68 1.67 2jgbB1 LYS 57 HE2 0.03 0.01 -0.03 -0.04 2.99 2.95 2jgbB1 LYS 57 HE3 0.02 0.02 -0.01 -0.04 2.99 2.97 2jgbB1 PHE 58 H 0.23 0.05 -0.32 -0.55 8.34 7.74 2jgbB1 PHE 58 HA 0.01 0.07 0.30 -0.75 4.62 4.25 2jgbB1 PHE 58 HB2 0.07 -0.06 0.09 -0.04 3.15 3.21 2jgbB1 PHE 58 HB3 0.10 0.07 0.09 -0.04 3.06 3.27 2jgbB1 PHE 58 HD2 -0.03 -0.00 -0.10 -0.04 7.28 7.10 2jgbB1 PHE 58 HE2 -0.07 0.02 -0.04 -0.04 7.38 7.25 2jgbB1 PHE 58 HZ 0.05 0.02 -0.03 -0.04 7.32 7.33 2jgbB1 LEU 59 H 0.16 0.40 -0.15 -0.55 8.37 8.25 2jgbB1 LEU 59 HA -0.12 0.04 0.41 -0.75 4.35 3.93 2jgbB1 LEU 59 HB2 0.03 0.09 0.14 -0.04 1.64 1.87 2jgbB1 LEU 59 HB3 -0.02 -0.00 -0.02 -0.04 1.64 1.56 2jgbB1 LEU 59 HG 0.16 0.07 -0.06 -0.04 1.64 1.76 2jgbB1 LEU 59 HD13 0.08 -0.01 -0.06 -0.04 0.93 0.90 2jgbB1 LEU 59 HD23 -0.15 -0.01 -0.04 -0.04 0.89 0.66 2jgbB1 MET 60 H -0.02 0.52 -0.14 -0.55 8.47 8.29 2jgbB1 MET 60 HA -0.05 0.03 0.46 -0.75 4.52 4.20 2jgbB1 MET 60 HB2 -0.02 0.09 0.14 -0.04 2.15 2.31 2jgbB1 MET 60 HB3 -0.03 -0.03 0.01 -0.04 2.03 1.94 2jgbB1 MET 60 HG2 -0.00 0.15 0.05 -0.04 2.63 2.79 2jgbB1 MET 60 HG3 -0.00 -0.07 -0.03 -0.04 2.56 2.42 2jgbB1 MET 60 HE3 -0.02 -0.00 0.01 -0.04 2.10 2.05 2jgbB1 GLU 61 H -0.12 0.51 -0.13 -0.55 8.60 8.31 2jgbB1 GLU 61 HA -0.10 0.01 0.52 -0.75 4.29 3.97 2jgbB1 GLU 61 HB2 -0.28 0.10 0.18 -0.04 2.09 2.05 2jgbB1 GLU 61 HB3 -0.18 -0.05 0.06 -0.04 1.99 1.78 2jgbB1 GLU 61 HG2 -0.06 -0.03 0.04 -0.04 2.34 2.25 2jgbB1 GLU 61 HG3 -0.05 0.04 0.04 -0.04 2.34 2.33 2jgbB1 CYS 62 H -0.28 0.42 -0.32 -0.55 8.50 7.77 2jgbB1 CYS 62 HA -0.20 0.03 0.50 -0.75 4.58 4.16 2jgbB1 CYS 62 HB2 -0.22 0.18 0.10 -0.04 2.97 2.99 2jgbB1 CYS 62 HB3 -0.17 -0.03 0.10 -0.04 2.97 2.82 2jgbB1 ARG 63 H -0.11 0.40 -0.39 -0.55 8.46 7.81 2jgbB1 ARG 63 HA -0.06 0.04 0.44 -0.75 4.34 4.00 2jgbB1 ARG 63 HB2 -0.06 -0.01 0.19 -0.04 1.90 1.98 2jgbB1 ARG 63 HB3 -0.05 0.09 0.11 -0.04 1.80 1.91 2jgbB1 ARG 63 HG2 -0.03 -0.02 -0.05 -0.04 1.67 1.52 2jgbB1 ARG 63 HG3 -0.04 -0.03 0.08 -0.04 1.67 1.64 2jgbB1 ARG 63 HD2 -0.03 -0.04 0.04 -0.04 3.22 3.15 2jgbB1 ARG 63 HD3 -0.03 0.05 0.03 -0.04 3.22 3.23 2jgbB1 ASN 64 H -0.07 0.24 -0.38 -0.55 8.53 7.77 2jgbB1 ASN 64 HA -0.04 0.16 0.63 -0.75 4.76 4.76 2jgbB1 ASN 64 HB2 -0.05 0.07 0.06 -0.04 2.88 2.93 2jgbB1 ASN 64 HB3 -0.03 -0.04 0.15 -0.04 2.79 2.82 2jgbB1 ASN 64 HD21 -0.03 -0.04 -0.02 -0.04 7.03 6.90 2jgbB1 ASN 64 HD22 -0.04 0.04 0.02 -0.04 7.74 7.72 2jgbB1 SER 65 H -0.06 0.40 -0.38 -0.55 8.46 7.88 2jgbB1 SER 65 HA -0.03 0.17 0.79 -0.75 4.49 4.66 2jgbB1 SER 65 HB2 -0.04 -0.07 -0.04 -0.04 3.95 3.76 2jgbB1 SER 65 HB3 -0.04 -0.01 0.07 -0.04 3.93 3.91 2jgbB1 PRO 66 HA -0.02 0.21 0.53 -0.51 4.44 4.65 2jgbB1 PRO 66 HB2 -0.01 0.00 0.07 -0.04 2.28 2.30 2jgbB1 PRO 66 HB3 -0.01 0.04 0.04 -0.04 2.02 2.04 2jgbB1 PRO 66 HG2 -0.01 0.01 0.05 -0.04 2.03 2.04 2jgbB1 PRO 66 HG3 -0.02 0.06 0.00 -0.04 2.03 2.03 2jgbB1 PRO 66 HD2 -0.02 0.08 0.14 -0.04 3.68 3.83 2jgbB1 PRO 66 HD3 -0.02 0.19 0.18 -0.04 3.65 3.96