============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 5 1.000 -2.851 4.479 7.040 -99.200 -91.000 PHE 12 1.000 0.367 -4.083 5.062 -99.200 -91.000 TRP 16 1.040 -4.536 -10.490 0.344 -99.200 -91.000 TRP6 16 1.020 -5.874 -11.691 -1.183 -99.200 -91.000 TRP 18 1.040 4.905 -9.819 -4.721 -99.200 -91.000 TRP6 18 1.020 7.226 -10.177 -4.492 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1p0oA12 ALA 1 HA 0.00 0.02 0.23 -0.75 4.34 3.83 1p0oA12 ALA 1 HB3 0.00 0.01 0.03 -0.04 1.41 1.40 1p0oA12 LYS 2 H 0.00 0.23 0.03 -0.55 8.42 8.12 1p0oA12 LYS 2 HA 0.02 0.19 0.83 -0.75 4.32 4.60 1p0oA12 LYS 2 HB2 0.01 0.03 0.11 -0.04 1.87 1.99 1p0oA12 LYS 2 HB3 0.02 0.00 0.27 -0.04 1.79 2.04 1p0oA12 LYS 2 HG2 0.02 -0.06 0.10 -0.04 1.46 1.48 1p0oA12 LYS 2 HG3 0.01 0.05 0.04 -0.04 1.46 1.52 1p0oA12 LYS 2 HD2 0.02 0.03 0.06 -0.04 1.69 1.76 1p0oA12 LYS 2 HD3 0.03 -0.05 0.08 -0.04 1.68 1.70 1p0oA12 LYS 2 HE2 0.02 0.02 0.02 -0.04 2.99 3.01 1p0oA12 LYS 2 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 1p0oA12 LYS 3 H 0.02 0.42 -0.48 -0.55 8.42 7.82 1p0oA12 LYS 3 HA 0.06 0.16 0.74 -0.75 4.32 4.53 1p0oA12 LYS 3 HB2 0.01 0.11 0.00 -0.04 1.87 1.95 1p0oA12 LYS 3 HB3 0.03 0.03 0.12 -0.04 1.79 1.94 1p0oA12 LYS 3 HG2 0.01 0.06 0.04 -0.04 1.46 1.53 1p0oA12 LYS 3 HG3 0.06 -0.12 0.11 -0.04 1.46 1.47 1p0oA12 LYS 3 HD2 -0.04 -0.05 0.03 -0.04 1.69 1.59 1p0oA12 LYS 3 HD3 -0.03 0.04 -0.05 -0.04 1.68 1.60 1p0oA12 LYS 3 HE2 -0.13 0.02 -0.01 -0.04 2.99 2.83 1p0oA12 LYS 3 HE3 -0.05 0.04 -0.01 -0.04 2.99 2.93 1p0oA12 VAL 4 H 0.06 0.30 -0.63 -0.55 8.24 7.43 1p0oA12 VAL 4 HA 0.04 0.11 0.43 -0.75 4.13 3.96 1p0oA12 VAL 4 HB 0.03 0.07 0.07 -0.04 2.12 2.25 1p0oA12 VAL 4 HG13 0.04 0.02 -0.07 -0.04 0.97 0.92 1p0oA12 VAL 4 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 1p0oA12 PHE 5 H 0.19 0.13 -0.57 -0.55 8.34 7.53 1p0oA12 PHE 5 HA -0.01 0.05 0.28 -0.75 4.62 4.19 1p0oA12 PHE 5 HB2 -0.02 0.07 0.09 -0.04 3.15 3.25 1p0oA12 PHE 5 HB3 -0.02 0.05 -0.03 -0.04 3.06 3.02 1p0oA12 PHE 5 HD2 -0.03 0.01 -0.13 -0.04 7.28 7.09 1p0oA12 PHE 5 HE2 -0.06 0.02 -0.02 -0.04 7.38 7.28 1p0oA12 PHE 5 HZ -0.09 0.03 -0.01 -0.04 7.32 7.21 1p0oA12 LYS 6 H 0.14 0.34 -0.67 -0.55 8.42 7.68 1p0oA12 LYS 6 HA 0.07 0.08 0.45 -0.75 4.32 4.17 1p0oA12 LYS 6 HB2 0.08 0.06 0.11 -0.04 1.87 2.08 1p0oA12 LYS 6 HB3 0.04 -0.00 0.11 -0.04 1.79 1.89 1p0oA12 LYS 6 HG2 0.04 -0.02 0.05 -0.04 1.46 1.48 1p0oA12 LYS 6 HG3 0.04 0.03 0.01 -0.04 1.46 1.50 1p0oA12 LYS 6 HD2 0.02 0.02 -0.06 -0.04 1.69 1.63 1p0oA12 LYS 6 HD3 0.01 -0.02 -0.41 -0.04 1.68 1.22 1p0oA12 LYS 6 HE2 0.01 0.01 -0.05 -0.04 2.99 2.91 1p0oA12 LYS 6 HE3 0.01 -0.02 -0.04 -0.04 2.99 2.90 1p0oA12 ARG 7 H 0.01 0.33 0.06 -0.55 8.46 8.32 1p0oA12 ARG 7 HA -0.01 0.05 0.45 -0.75 4.34 4.08 1p0oA12 ARG 7 HB2 -0.00 0.12 0.20 -0.04 1.90 2.18 1p0oA12 ARG 7 HB3 -0.01 -0.00 0.03 -0.04 1.80 1.78 1p0oA12 ARG 7 HG2 0.00 -0.00 0.06 -0.04 1.67 1.70 1p0oA12 ARG 7 HG3 0.01 -0.01 0.10 -0.04 1.67 1.73 1p0oA12 ARG 7 HD2 0.00 0.00 0.02 -0.04 3.22 3.21 1p0oA12 ARG 7 HD3 0.00 0.02 0.03 -0.04 3.22 3.23 1p0oA12 LEU 8 H -0.08 0.38 -0.37 -0.55 8.37 7.76 1p0oA12 LEU 8 HA -0.05 0.05 0.41 -0.75 4.35 4.01 1p0oA12 LEU 8 HB2 -0.27 0.05 0.08 -0.04 1.64 1.46 1p0oA12 LEU 8 HB3 -0.25 0.02 -0.04 -0.04 1.64 1.33 1p0oA12 LEU 8 HG -0.04 0.00 -0.01 -0.04 1.64 1.55 1p0oA12 LEU 8 HD13 -0.02 -0.02 -0.22 -0.04 0.93 0.63 1p0oA12 LEU 8 HD23 -0.05 0.01 -0.03 -0.04 0.89 0.78 1p0oA12 GLU 9 H -0.20 0.43 -0.26 -0.55 8.60 8.03 1p0oA12 GLU 9 HA -0.16 0.03 0.48 -0.75 4.29 3.88 1p0oA12 GLU 9 HB2 -0.09 0.19 0.26 -0.04 2.09 2.41 1p0oA12 GLU 9 HB3 -0.06 -0.04 0.04 -0.04 1.99 1.89 1p0oA12 GLU 9 HG2 -0.63 0.07 0.06 -0.04 2.34 1.80 1p0oA12 GLU 9 HG3 -0.01 -0.03 0.03 -0.04 2.34 2.28 1p0oA12 LYS 10 H -0.03 0.36 -0.30 -0.55 8.42 7.89 1p0oA12 LYS 10 HA 0.01 0.06 0.50 -0.75 4.32 4.13 1p0oA12 LYS 10 HB2 -0.00 0.18 0.21 -0.04 1.87 2.21 1p0oA12 LYS 10 HB3 0.01 -0.03 0.04 -0.04 1.79 1.77 1p0oA12 LYS 10 HG2 0.00 -0.02 0.02 -0.04 1.46 1.42 1p0oA12 LYS 10 HG3 -0.00 0.12 0.03 -0.04 1.46 1.57 1p0oA12 LYS 10 HD2 0.01 -0.00 0.01 -0.04 1.69 1.67 1p0oA12 LYS 10 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1p0oA12 LYS 10 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 1p0oA12 LYS 10 HE3 0.00 -0.03 -0.07 -0.04 2.99 2.85 1p0oA12 LEU 11 H 0.00 0.43 -0.16 -0.55 8.37 8.09 1p0oA12 LEU 11 HA -0.02 0.04 0.45 -0.75 4.35 4.07 1p0oA12 LEU 11 HB2 -0.02 0.02 0.12 -0.04 1.64 1.72 1p0oA12 LEU 11 HB3 0.01 0.14 0.16 -0.04 1.64 1.90 1p0oA12 LEU 11 HG -0.10 -0.04 0.07 -0.04 1.64 1.53 1p0oA12 LEU 11 HD13 -0.06 -0.01 0.00 -0.04 0.93 0.83 1p0oA12 LEU 11 HD23 -0.09 0.00 -0.16 -0.04 0.89 0.61 1p0oA12 PHE 12 H 0.15 0.37 -0.36 -0.55 8.34 7.94 1p0oA12 PHE 12 HA -0.04 0.04 0.47 -0.75 4.62 4.34 1p0oA12 PHE 12 HB2 -0.09 0.13 0.20 -0.04 3.15 3.35 1p0oA12 PHE 12 HB3 -0.03 0.03 -0.00 -0.04 3.06 3.02 1p0oA12 PHE 12 HD2 -0.03 0.02 -0.01 -0.04 7.28 7.23 1p0oA12 PHE 12 HE2 -0.01 -0.01 -0.01 -0.04 7.38 7.32 1p0oA12 PHE 12 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.26 1p0oA12 SER 13 H 0.10 0.36 -0.32 -0.55 8.46 8.06 1p0oA12 SER 13 HA 0.13 0.03 0.46 -0.75 4.49 4.35 1p0oA12 SER 13 HB2 0.04 0.21 0.19 -0.04 3.95 4.35 1p0oA12 SER 13 HB3 0.04 -0.05 0.06 -0.04 3.93 3.95 1p0oA12 LYS 14 H 0.03 0.34 -0.37 -0.55 8.42 7.87 1p0oA12 LYS 14 HA 0.11 0.04 0.44 -0.75 4.32 4.15 1p0oA12 LYS 14 HB2 -0.06 0.23 0.19 -0.04 1.87 2.20 1p0oA12 LYS 14 HB3 -0.06 -0.03 0.02 -0.04 1.79 1.67 1p0oA12 LYS 14 HG2 0.07 -0.03 0.04 -0.04 1.46 1.50 1p0oA12 LYS 14 HG3 0.02 0.11 0.05 -0.04 1.46 1.60 1p0oA12 LYS 14 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 1p0oA12 LYS 14 HD3 -0.00 0.00 0.01 -0.04 1.68 1.65 1p0oA12 LYS 14 HE2 0.06 0.00 0.00 -0.04 2.99 3.01 1p0oA12 LYS 14 HE3 0.04 -0.02 -0.01 -0.04 2.99 2.96 1p0oA12 ILE 15 H -0.06 0.33 -0.38 -0.55 8.25 7.58 1p0oA12 ILE 15 HA -0.22 0.04 0.43 -0.75 4.18 3.68 1p0oA12 ILE 15 HB -0.20 0.19 0.12 -0.04 1.89 1.96 1p0oA12 ILE 15 HG12 -0.37 -0.05 0.04 -0.04 1.49 1.07 1p0oA12 ILE 15 HG13 -0.29 0.24 0.19 -0.04 1.21 1.32 1p0oA12 ILE 15 HG23 -0.20 -0.02 0.01 -0.04 0.93 0.68 1p0oA12 ILE 15 HD13 -0.68 -0.02 0.01 -0.04 0.88 0.14 1p0oA12 TRP 16 H 0.25 0.33 -0.34 -0.55 7.97 7.66 1p0oA12 TRP 16 HA 0.03 0.01 0.44 -0.75 4.62 4.35 1p0oA12 TRP 16 HB2 0.04 0.03 0.16 -0.04 3.23 3.42 1p0oA12 TRP 16 HB3 0.05 0.09 0.04 -0.04 3.23 3.37 1p0oA12 TRP 16 HD1 0.06 -0.00 0.02 -0.04 7.22 7.25 1p0oA12 TRP 16 HE1 0.04 -0.02 0.01 -0.04 10.20 10.19 1p0oA12 TRP 16 HE3 0.04 0.05 -0.20 -0.04 7.59 7.44 1p0oA12 TRP 16 HZ2 0.03 -0.01 0.00 -0.04 7.44 7.41 1p0oA12 TRP 16 HZ3 0.03 0.00 -0.03 -0.04 7.13 7.09 1p0oA12 TRP 16 HH2 0.02 -0.01 -0.01 -0.04 7.19 7.16 1p0oA12 ASN 17 H 0.29 0.29 -0.36 -0.55 8.53 8.21 1p0oA12 ASN 17 HA 0.23 0.04 0.42 -0.75 4.76 4.69 1p0oA12 ASN 17 HB2 0.30 0.20 0.15 -0.04 2.88 3.49 1p0oA12 ASN 17 HB3 0.19 -0.04 0.04 -0.04 2.79 2.94 1p0oA12 ASN 17 HD21 0.17 0.01 0.03 -0.04 7.03 7.20 1p0oA12 ASN 17 HD22 0.16 -0.04 -0.01 -0.04 7.74 7.81 1p0oA12 TRP 18 H 0.37 0.23 -0.39 -0.55 7.97 7.63 1p0oA12 TRP 18 HA -0.04 0.05 0.51 -0.75 4.62 4.39 1p0oA12 TRP 18 HB2 -0.05 0.11 0.17 -0.04 3.23 3.42 1p0oA12 TRP 18 HB3 -0.06 -0.04 -0.01 -0.04 3.23 3.07 1p0oA12 TRP 18 HD1 -0.00 0.05 -0.05 -0.04 7.22 7.18 1p0oA12 TRP 18 HE1 -0.01 -0.04 -0.03 -0.04 10.20 10.09 1p0oA12 TRP 18 HE3 -0.04 0.01 -0.01 -0.04 7.59 7.51 1p0oA12 TRP 18 HZ2 -0.01 -0.02 -0.01 -0.04 7.44 7.35 1p0oA12 TRP 18 HZ3 -0.03 -0.02 -0.00 -0.04 7.13 7.04 1p0oA12 TRP 18 HH2 -0.02 -0.03 -0.01 -0.04 7.19 7.10 1p0oA12 LYS 19 H 0.04 0.32 -0.23 -0.55 8.42 8.00 1p0oA12 LYS 19 HA -0.06 0.10 0.44 -0.75 4.32 4.04 1p0oA12 LYS 19 HB2 -0.13 0.11 0.10 -0.04 1.87 1.91 1p0oA12 LYS 19 HB3 -0.35 -0.01 0.08 -0.04 1.79 1.47 1p0oA12 LYS 19 HG2 -0.10 -0.01 0.04 -0.04 1.46 1.35 1p0oA12 LYS 19 HG3 -0.04 -0.02 -0.02 -0.04 1.46 1.34 1p0oA12 LYS 19 HD2 -0.17 0.01 0.01 -0.04 1.69 1.50 1p0oA12 LYS 19 HD3 -0.08 -0.03 0.01 -0.04 1.68 1.53 1p0oA12 LYS 19 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.89 1p0oA12 LYS 19 HE3 -0.06 0.01 -0.03 -0.04 2.99 2.88