============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. HIS 1 0.900 -19.188 116.424 36.356 -99.200 -91.000 TYR 5 0.840 -15.101 121.832 31.219 -99.200 -91.000 PHE 7 1.000 -4.195 121.724 25.416 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n0xR1 HIS 1 HA 0.04 -0.01 0.11 -0.75 4.63 4.02 1n0xR1 HIS 1 HB2 0.02 -0.02 0.07 -0.04 3.26 3.29 1n0xR1 HIS 1 HB3 0.01 0.00 0.13 -0.04 3.20 3.31 1n0xR1 HIS 1 HD2 -0.01 0.00 0.01 -0.04 6.97 6.93 1n0xR1 HIS 1 HE1 -0.04 -0.01 0.00 -0.04 7.75 7.66 1n0xR1 GLU 2 H 0.12 0.10 0.08 -0.55 8.60 8.36 1n0xR1 GLU 2 HA 0.06 0.14 0.74 -0.75 4.29 4.48 1n0xR1 GLU 2 HB2 0.07 0.04 -0.11 -0.04 2.09 2.05 1n0xR1 GLU 2 HB3 0.06 -0.11 0.12 -0.04 1.99 2.02 1n0xR1 GLU 2 HG2 0.03 -0.01 -0.06 -0.04 2.34 2.26 1n0xR1 GLU 2 HG3 0.03 -0.01 0.02 -0.04 2.34 2.35 1n0xR1 ARG 3 H 0.08 0.07 0.16 -0.55 8.46 8.22 1n0xR1 ARG 3 HA 0.01 0.14 0.66 -0.75 4.34 4.40 1n0xR1 ARG 3 HB2 -0.08 0.04 0.11 -0.04 1.90 1.94 1n0xR1 ARG 3 HB3 -0.02 0.03 0.06 -0.04 1.80 1.83 1n0xR1 ARG 3 HG2 0.06 -0.09 0.13 -0.04 1.67 1.72 1n0xR1 ARG 3 HG3 -0.13 -0.00 -0.07 -0.04 1.67 1.43 1n0xR1 ARG 3 HD2 -0.13 0.23 0.02 -0.04 3.22 3.30 1n0xR1 ARG 3 HD3 -0.03 -0.02 -0.00 -0.04 3.22 3.13 1n0xR1 SER 4 H -0.02 0.11 0.19 -0.55 8.46 8.20 1n0xR1 SER 4 HA 0.11 0.14 0.61 -0.75 4.49 4.59 1n0xR1 SER 4 HB2 0.03 0.05 0.05 -0.04 3.95 4.05 1n0xR1 SER 4 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 1n0xR1 TYR 5 H 0.20 0.19 0.20 -0.55 8.29 8.33 1n0xR1 TYR 5 HA -0.00 0.32 1.02 -0.75 4.56 5.15 1n0xR1 TYR 5 HB2 -0.01 -0.04 0.05 -0.04 3.06 3.02 1n0xR1 TYR 5 HB3 0.01 -0.03 -0.11 -0.04 2.98 2.81 1n0xR1 TYR 5 HD2 -0.02 0.01 -0.35 -0.04 7.15 6.75 1n0xR1 TYR 5 HE2 -0.01 0.02 -0.08 -0.04 6.85 6.73 1n0xR1 MET 6 H 0.05 0.70 0.34 -0.55 8.47 9.01 1n0xR1 MET 6 HA 0.10 0.15 0.81 -0.75 4.52 4.83 1n0xR1 MET 6 HB2 0.06 -0.02 0.07 -0.04 2.15 2.21 1n0xR1 MET 6 HB3 0.03 0.03 -0.24 -0.04 2.03 1.81 1n0xR1 MET 6 HG2 -0.02 0.06 -0.10 -0.04 2.63 2.53 1n0xR1 MET 6 HG3 0.00 0.03 -0.35 -0.04 2.56 2.20 1n0xR1 MET 6 HE3 -0.06 0.02 -0.14 -0.04 2.10 1.88 1n0xR1 PHE 7 H 0.21 0.16 0.12 -0.55 8.34 8.27 1n0xR1 PHE 7 HA 0.03 0.11 0.53 -0.75 4.62 4.52 1n0xR1 PHE 7 HB2 0.01 0.00 0.03 -0.04 3.15 3.16 1n0xR1 PHE 7 HB3 0.01 -0.01 0.07 -0.04 3.06 3.09 1n0xR1 PHE 7 HD2 0.01 -0.06 -0.25 -0.04 7.28 6.94 1n0xR1 PHE 7 HE2 0.01 0.03 -0.22 -0.04 7.38 7.16 1n0xR1 PHE 7 HZ 0.01 0.06 -0.12 -0.04 7.32 7.22 1n0xR1 SER 8 H -0.52 0.74 0.33 -0.55 8.46 8.46 1n0xR1 SER 8 HA -0.16 0.12 0.79 -0.75 4.49 4.49 1n0xR1 SER 8 HB2 -0.14 0.11 0.09 -0.04 3.95 3.97 1n0xR1 SER 8 HB3 -0.25 0.16 0.23 -0.04 3.93 4.02 1n0xR1 ASP 9 H -0.10 0.22 0.18 -0.55 8.40 8.16 1n0xR1 ASP 9 HA -0.07 0.15 0.55 -0.75 4.63 4.50 1n0xR1 ASP 9 HB2 -0.00 -0.01 0.08 -0.04 2.71 2.74 1n0xR1 ASP 9 HB3 0.04 0.06 0.06 -0.04 2.70 2.82 1n0xR1 LEU 10 H -0.09 0.01 -0.04 -0.55 8.37 7.70 1n0xR1 LEU 10 HA -0.04 0.15 0.46 -0.75 4.35 4.17 1n0xR1 LEU 10 HB2 -0.04 0.01 0.09 -0.04 1.64 1.66 1n0xR1 LEU 10 HB3 -0.06 -0.08 0.10 -0.04 1.64 1.55 1n0xR1 LEU 10 HG -0.04 0.05 -0.32 -0.04 1.64 1.29 1n0xR1 LEU 10 HD13 -0.02 0.01 0.04 -0.04 0.93 0.92 1n0xR1 LEU 10 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 1n0xR1 GLU 11 H -0.14 -0.05 -0.21 -0.55 8.60 7.66 1n0xR1 GLU 11 HA -0.06 0.22 0.69 -0.75 4.29 4.39 1n0xR1 GLU 11 HB2 -0.13 -0.03 -0.01 -0.04 2.09 1.88 1n0xR1 GLU 11 HB3 -0.07 0.05 0.01 -0.04 1.99 1.94 1n0xR1 GLU 11 HG2 -0.05 0.06 -0.08 -0.04 2.34 2.24 1n0xR1 GLU 11 HG3 -0.07 -0.11 -0.07 -0.04 2.34 2.05 1n0xR1 ASN 12 H -0.24 0.11 -0.35 -0.55 8.53 7.50 1n0xR1 ASN 12 HA -0.20 0.03 0.32 -0.75 4.76 4.16 1n0xR1 ASN 12 HB2 0.01 0.02 -0.18 -0.04 2.88 2.69 1n0xR1 ASN 12 HB3 0.00 0.21 0.10 -0.04 2.79 3.07 1n0xR1 ASN 12 HD21 0.09 -0.05 0.05 -0.04 7.03 7.08 1n0xR1 ASN 12 HD22 0.05 0.02 0.04 -0.04 7.74 7.81 1n0xR1 ARG 13 H -0.48 0.19 0.00 -0.55 8.46 7.62 1n0xR1 ARG 13 HA 0.10 0.10 0.52 -0.75 4.34 4.30 1n0xR1 ARG 13 HB2 0.02 -0.03 0.10 -0.04 1.90 1.95 1n0xR1 ARG 13 HB3 0.00 0.18 -0.17 -0.04 1.80 1.77 1n0xR1 ARG 13 HG2 -0.08 -0.02 -0.33 -0.04 1.67 1.20 1n0xR1 ARG 13 HG3 -0.06 -0.03 -0.35 -0.04 1.67 1.19 1n0xR1 ARG 13 HD2 -0.02 -0.05 -0.08 -0.04 3.22 3.03 1n0xR1 ARG 13 HD3 0.01 0.04 -0.06 -0.04 3.22 3.17 1n0xR1 CYS 14 H 0.10 0.16 0.12 -0.55 8.50 8.34 1n0xR1 CYS 14 HA 0.09 0.16 0.62 -0.75 4.58 4.69 1n0xR1 CYS 14 HB2 0.11 -0.00 0.10 -0.04 2.97 3.13 1n0xR1 CYS 14 HB3 0.17 0.04 -0.11 -0.04 2.97 3.04 1n0xR1 ILE 15 H 0.05 0.68 0.42 -0.55 8.25 8.85 1n0xR1 ILE 15 HA 0.11 0.19 0.90 -0.75 4.18 4.63 1n0xR1 ILE 15 HB -0.06 -0.00 0.13 -0.04 1.89 1.92 1n0xR1 ILE 15 HG12 -0.07 0.00 0.04 -0.04 1.49 1.43 1n0xR1 ILE 15 HG13 -0.08 0.07 -0.26 -0.04 1.21 0.90 1n0xR1 ILE 15 HG23 -0.04 0.01 -0.24 -0.04 0.93 0.62 1n0xR1 ILE 15 HD13 -0.07 -0.02 -0.04 -0.04 0.88 0.72 1n0xR1 ALA 16 H -0.21 0.10 0.16 -0.55 8.40 7.91 1n0xR1 ALA 16 HA -1.07 0.19 0.70 -0.75 4.34 3.40 1n0xR1 ALA 16 HB3 -0.51 0.01 0.08 -0.04 1.41 0.94 1n0xR1 ALA 17 H -0.29 0.54 0.30 -0.55 8.40 8.40 1n0xR1 ALA 17 HA -0.10 0.02 0.66 -0.75 4.34 4.16 1n0xR1 ALA 17 HB3 -0.07 -0.03 0.11 -0.04 1.41 1.38 1n0xR1 GLU 18 H -0.06 0.05 0.10 -0.55 8.60 8.15 1n0xR1 GLU 18 HA -0.05 0.24 0.68 -0.75 4.29 4.40 1n0xR1 GLU 18 HB2 -0.03 -0.02 0.13 -0.04 2.09 2.13 1n0xR1 GLU 18 HB3 -0.03 0.05 0.12 -0.04 1.99 2.09 1n0xR1 GLU 18 HG2 -0.05 0.01 -0.07 -0.04 2.34 2.19 1n0xR1 GLU 18 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 1n0xR1 LYS 20 HA -0.01 -0.01 0.07 -0.75 4.32 3.62