============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 7 1.000 -3.192 -1.761 5.850 -99.200 -91.000 PHE 8 1.000 -3.817 -3.083 -2.797 -99.200 -91.000 PHE 11 1.000 1.656 -5.186 1.059 -99.200 -91.000 PHE 15 1.000 6.979 -6.784 -0.415 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA8 SER 1 HA 0.02 -0.09 0.21 -0.75 4.49 3.87 2i2hA8 SER 1 HB2 0.02 0.00 0.18 -0.04 3.95 4.11 2i2hA8 SER 1 HB3 0.02 -0.01 0.08 -0.04 3.93 3.98 2i2hA8 GLY 2 H 0.02 0.06 0.11 -0.55 8.43 8.07 2i2hA8 GLY 2 HA2 0.01 0.22 0.55 -0.51 4.01 4.28 2i2hA8 GLY 2 HA3 0.01 -0.03 0.41 -0.51 4.01 3.89 2i2hA8 THR 3 H -0.00 0.20 0.17 -0.55 8.28 8.10 2i2hA8 THR 3 HA 0.05 0.12 0.43 -0.75 4.39 4.23 2i2hA8 THR 3 HB -0.10 0.04 0.03 -0.04 4.32 4.25 2i2hA8 THR 3 HG23 -0.01 0.03 0.06 -0.04 1.22 1.26 2i2hA8 LEU 4 H 0.03 0.02 -0.31 -0.55 8.37 7.56 2i2hA8 LEU 4 HA 0.11 0.10 0.35 -0.75 4.35 4.16 2i2hA8 LEU 4 HB2 0.04 -0.01 0.09 -0.04 1.64 1.72 2i2hA8 LEU 4 HB3 0.08 -0.03 0.04 -0.04 1.64 1.69 2i2hA8 LEU 4 HG 0.29 0.03 -0.11 -0.04 1.64 1.80 2i2hA8 LEU 4 HD13 0.10 0.00 0.00 -0.04 0.93 0.99 2i2hA8 LEU 4 HD23 0.07 0.01 -0.01 -0.04 0.89 0.92 2i2hA8 SER 5 H 0.09 0.08 -0.22 -0.55 8.46 7.86 2i2hA8 SER 5 HA 0.12 0.06 0.31 -0.75 4.49 4.22 2i2hA8 SER 5 HB2 0.06 0.12 0.06 -0.04 3.95 4.15 2i2hA8 SER 5 HB3 0.07 0.06 -0.03 -0.04 3.93 3.98 2i2hA8 THR 6 H 0.12 0.27 -0.23 -0.55 8.28 7.89 2i2hA8 THR 6 HA 0.11 0.03 0.36 -0.75 4.39 4.14 2i2hA8 THR 6 HB 0.15 0.02 0.02 -0.04 4.32 4.48 2i2hA8 THR 6 HG23 0.07 0.01 0.02 -0.04 1.22 1.29 2i2hA8 PHE 7 H 0.32 0.49 -0.04 -0.55 8.34 8.56 2i2hA8 PHE 7 HA 0.03 -0.03 0.36 -0.75 4.62 4.23 2i2hA8 PHE 7 HB2 0.02 0.28 0.22 -0.04 3.15 3.63 2i2hA8 PHE 7 HB3 -0.06 0.02 0.02 -0.04 3.06 3.01 2i2hA8 PHE 7 HD2 -0.11 -0.01 0.01 -0.04 7.28 7.13 2i2hA8 PHE 7 HE2 -0.09 0.00 -0.00 -0.04 7.38 7.26 2i2hA8 PHE 7 HZ -0.04 0.01 -0.00 -0.04 7.32 7.24 2i2hA8 PHE 8 H 0.37 0.58 -0.45 -0.55 8.34 8.28 2i2hA8 PHE 8 HA 0.17 -0.03 0.47 -0.75 4.62 4.48 2i2hA8 PHE 8 HB2 0.10 0.23 0.18 -0.04 3.15 3.62 2i2hA8 PHE 8 HB3 0.08 -0.02 0.01 -0.04 3.06 3.09 2i2hA8 PHE 8 HD2 0.09 -0.00 0.00 -0.04 7.28 7.33 2i2hA8 PHE 8 HE2 0.06 -0.01 -0.01 -0.04 7.38 7.37 2i2hA8 PHE 8 HZ 0.04 0.00 -0.01 -0.04 7.32 7.31 2i2hA8 ARG 9 H 0.22 0.61 0.06 -0.55 8.46 8.80 2i2hA8 ARG 9 HA 0.14 -0.01 0.49 -0.75 4.34 4.20 2i2hA8 ARG 9 HB2 0.10 0.05 0.27 -0.04 1.90 2.27 2i2hA8 ARG 9 HB3 0.07 -0.05 0.06 -0.04 1.80 1.84 2i2hA8 ARG 9 HG2 0.14 0.02 0.05 -0.04 1.67 1.84 2i2hA8 ARG 9 HG3 0.10 -0.11 -0.20 -0.04 1.67 1.43 2i2hA8 ARG 9 HD2 0.06 -0.03 -0.04 -0.04 3.22 3.16 2i2hA8 ARG 9 HD3 0.06 -0.01 0.01 -0.04 3.22 3.24 2i2hA8 LEU 10 H 0.07 0.57 0.00 -0.55 8.37 8.46 2i2hA8 LEU 10 HA 0.02 0.03 0.39 -0.75 4.35 4.04 2i2hA8 LEU 10 HB2 -0.00 0.01 0.06 -0.04 1.64 1.66 2i2hA8 LEU 10 HB3 -0.09 0.05 -0.02 -0.04 1.64 1.55 2i2hA8 LEU 10 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 2i2hA8 LEU 10 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.83 2i2hA8 LEU 10 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 2i2hA8 PHE 11 H 0.10 0.52 -0.21 -0.55 8.34 8.20 2i2hA8 PHE 11 HA -0.07 0.02 0.41 -0.75 4.62 4.23 2i2hA8 PHE 11 HB2 -0.26 0.21 0.20 -0.04 3.15 3.26 2i2hA8 PHE 11 HB3 -0.17 0.01 0.18 -0.04 3.06 3.04 2i2hA8 PHE 11 HD2 -0.20 -0.00 -0.01 -0.04 7.28 7.04 2i2hA8 PHE 11 HE2 -0.06 -0.01 -0.02 -0.04 7.38 7.25 2i2hA8 PHE 11 HZ -0.04 -0.01 -0.01 -0.04 7.32 7.22 2i2hA8 ASN 12 H 0.16 0.58 -0.12 -0.55 8.53 8.60 2i2hA8 ASN 12 HA -0.05 0.02 0.46 -0.75 4.76 4.44 2i2hA8 ASN 12 HB2 0.20 0.33 0.27 -0.04 2.88 3.64 2i2hA8 ASN 12 HB3 0.09 -0.01 0.13 -0.04 2.79 2.96 2i2hA8 ASN 12 HD21 0.08 0.00 0.00 -0.04 7.03 7.07 2i2hA8 ASN 12 HD22 0.06 -0.02 0.00 -0.04 7.74 7.74 2i2hA8 ARG 13 H 0.05 0.61 0.01 -0.55 8.46 8.58 2i2hA8 ARG 13 HA 0.01 -0.01 0.39 -0.75 4.34 3.98 2i2hA8 ARG 13 HB2 0.01 -0.07 0.07 -0.04 1.90 1.87 2i2hA8 ARG 13 HB3 0.03 0.01 0.16 -0.04 1.80 1.96 2i2hA8 ARG 13 HG2 0.03 -0.02 -0.05 -0.04 1.67 1.60 2i2hA8 ARG 13 HG3 0.02 0.05 0.13 -0.04 1.67 1.83 2i2hA8 ARG 13 HD2 -0.00 -0.05 -0.04 -0.04 3.22 3.09 2i2hA8 ARG 13 HD3 -0.01 -0.02 -0.44 -0.04 3.22 2.71 2i2hA8 SER 14 H -0.01 0.33 -0.66 -0.55 8.46 7.57 2i2hA8 SER 14 HA -0.05 -0.09 0.47 -0.75 4.49 4.06 2i2hA8 SER 14 HB2 -0.03 -0.04 0.11 -0.04 3.95 3.94 2i2hA8 SER 14 HB3 -0.05 0.10 0.27 -0.04 3.93 4.21 2i2hA8 PHE 15 H -0.03 0.57 -0.02 -0.55 8.34 8.31 2i2hA8 PHE 15 HA -0.16 0.04 0.36 -0.75 4.62 4.10 2i2hA8 PHE 15 HB2 -0.46 0.25 0.24 -0.04 3.15 3.13 2i2hA8 PHE 15 HB3 -0.21 -0.02 -0.01 -0.04 3.06 2.78 2i2hA8 PHE 15 HD2 -0.46 0.03 -0.00 -0.04 7.28 6.80 2i2hA8 PHE 15 HE2 -0.08 -0.03 -0.00 -0.04 7.38 7.22 2i2hA8 PHE 15 HZ -0.04 -0.03 -0.00 -0.04 7.32 7.20 2i2hA8 THR 16 H 0.04 0.53 -0.21 -0.55 8.28 8.09 2i2hA8 THR 16 HA 0.04 -0.05 0.32 -0.75 4.39 3.95 2i2hA8 THR 16 HB 0.00 0.09 0.07 -0.04 4.32 4.45 2i2hA8 THR 16 HG23 0.00 -0.04 -0.10 -0.04 1.22 1.04 2i2hA8 GLN 17 H -0.03 0.17 -0.54 -0.55 8.47 7.52 2i2hA8 GLN 17 HA -0.04 0.15 0.73 -0.75 4.36 4.45 2i2hA8 GLN 17 HB2 -0.02 -0.05 -0.21 -0.04 2.15 1.83 2i2hA8 GLN 17 HB3 -0.03 -0.12 0.10 -0.04 2.02 1.93 2i2hA8 GLN 17 HG2 -0.02 -0.02 0.02 -0.04 2.40 2.33 2i2hA8 GLN 17 HG3 -0.01 0.13 0.07 -0.04 2.39 2.53 2i2hA8 GLN 17 HE21 -0.01 0.04 -0.08 -0.04 6.97 6.88 2i2hA8 GLN 17 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 2i2hA8 ALA 18 H -0.04 0.07 0.08 -0.55 8.40 7.96 2i2hA8 ALA 18 HA -0.09 0.23 0.59 -0.75 4.34 4.32 2i2hA8 ALA 18 HB3 -0.05 -0.01 -0.08 -0.04 1.41 1.23