============================================================================= 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 -3.297 -1.638 5.867 -99.200 -91.000 PHE 8 1.000 -3.711 -3.165 -2.718 -99.200 -91.000 PHE 11 1.000 1.624 -5.053 1.953 -99.200 -91.000 PHE 15 1.000 6.833 -6.564 -2.438 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA13 SER 1 HA -0.01 -0.03 0.23 -0.75 4.49 3.92 2i2hA13 SER 1 HB2 -0.01 -0.09 0.10 -0.04 3.95 3.92 2i2hA13 SER 1 HB3 -0.00 -0.02 -0.03 -0.04 3.93 3.84 2i2hA13 GLY 2 H -0.00 0.06 0.05 -0.55 8.43 7.99 2i2hA13 GLY 2 HA2 0.01 0.02 0.32 -0.51 4.01 3.85 2i2hA13 GLY 2 HA3 0.01 -0.07 0.33 -0.51 4.01 3.76 2i2hA13 THR 3 H 0.02 0.01 0.10 -0.55 8.28 7.87 2i2hA13 THR 3 HA 0.02 0.30 0.74 -0.75 4.39 4.69 2i2hA13 THR 3 HB 0.06 -0.21 0.23 -0.04 4.32 4.35 2i2hA13 THR 3 HG23 0.03 0.05 0.03 -0.04 1.22 1.29 2i2hA13 LEU 4 H 0.09 0.11 0.15 -0.55 8.37 8.16 2i2hA13 LEU 4 HA 0.18 -0.03 0.32 -0.75 4.35 4.07 2i2hA13 LEU 4 HB2 0.07 0.03 -0.85 -0.04 1.64 0.85 2i2hA13 LEU 4 HB3 0.17 0.11 0.10 -0.04 1.64 1.97 2i2hA13 LEU 4 HG 0.16 0.08 -0.04 -0.04 1.64 1.80 2i2hA13 LEU 4 HD13 0.26 -0.02 0.06 -0.04 0.93 1.19 2i2hA13 LEU 4 HD23 -0.05 -0.03 -0.03 -0.04 0.89 0.74 2i2hA13 SER 5 H 0.09 0.01 -0.71 -0.55 8.46 7.30 2i2hA13 SER 5 HA 0.08 0.17 0.32 -0.75 4.49 4.30 2i2hA13 SER 5 HB2 0.07 -0.16 0.13 -0.04 3.95 3.95 2i2hA13 SER 5 HB3 0.05 0.07 0.01 -0.04 3.93 4.02 2i2hA13 THR 6 H 0.12 0.11 -0.03 -0.55 8.28 7.92 2i2hA13 THR 6 HA 0.09 0.10 0.37 -0.75 4.39 4.19 2i2hA13 THR 6 HB 0.06 0.08 0.00 -0.04 4.32 4.41 2i2hA13 THR 6 HG23 0.04 0.04 0.05 -0.04 1.22 1.31 2i2hA13 PHE 7 H 0.30 0.03 -0.22 -0.55 8.34 7.91 2i2hA13 PHE 7 HA 0.06 0.02 0.33 -0.75 4.62 4.29 2i2hA13 PHE 7 HB2 0.11 -0.14 0.08 -0.04 3.15 3.16 2i2hA13 PHE 7 HB3 0.16 0.15 -0.02 -0.04 3.06 3.31 2i2hA13 PHE 7 HD2 0.07 -0.02 0.01 -0.04 7.28 7.30 2i2hA13 PHE 7 HE2 -0.04 0.02 0.01 -0.04 7.38 7.33 2i2hA13 PHE 7 HZ -0.03 0.03 0.00 -0.04 7.32 7.28 2i2hA13 PHE 8 H 0.46 0.48 -0.48 -0.55 8.34 8.24 2i2hA13 PHE 8 HA 0.23 -0.02 0.48 -0.75 4.62 4.56 2i2hA13 PHE 8 HB2 0.11 0.34 0.28 -0.04 3.15 3.84 2i2hA13 PHE 8 HB3 0.07 -0.04 0.03 -0.04 3.06 3.08 2i2hA13 PHE 8 HD2 0.05 0.01 0.02 -0.04 7.28 7.33 2i2hA13 PHE 8 HE2 -0.03 -0.01 -0.01 -0.04 7.38 7.29 2i2hA13 PHE 8 HZ -0.05 -0.00 -0.01 -0.04 7.32 7.22 2i2hA13 ARG 9 H 0.22 0.56 0.05 -0.55 8.46 8.74 2i2hA13 ARG 9 HA 0.13 0.02 0.48 -0.75 4.34 4.22 2i2hA13 ARG 9 HB2 0.11 0.02 0.13 -0.04 1.90 2.12 2i2hA13 ARG 9 HB3 0.07 -0.02 0.18 -0.04 1.80 1.99 2i2hA13 ARG 9 HG2 0.07 0.00 0.07 -0.04 1.67 1.77 2i2hA13 ARG 9 HG3 0.05 -0.02 0.01 -0.04 1.67 1.66 2i2hA13 ARG 9 HD2 0.04 0.02 -0.32 -0.04 3.22 2.92 2i2hA13 ARG 9 HD3 0.04 -0.02 -0.06 -0.04 3.22 3.14 2i2hA13 LEU 10 H 0.06 0.55 -0.03 -0.55 8.37 8.40 2i2hA13 LEU 10 HA 0.01 0.05 0.44 -0.75 4.35 4.09 2i2hA13 LEU 10 HB2 -0.08 -0.03 0.05 -0.04 1.64 1.53 2i2hA13 LEU 10 HB3 -0.16 0.06 0.07 -0.04 1.64 1.57 2i2hA13 LEU 10 HG -0.08 -0.02 0.04 -0.04 1.64 1.55 2i2hA13 LEU 10 HD13 -0.09 -0.00 -0.01 -0.04 0.93 0.78 2i2hA13 LEU 10 HD23 -0.25 0.00 -0.09 -0.04 0.89 0.51 2i2hA13 PHE 11 H 0.16 0.54 -0.14 -0.55 8.34 8.35 2i2hA13 PHE 11 HA 0.00 0.01 0.42 -0.75 4.62 4.29 2i2hA13 PHE 11 HB2 -0.02 0.31 0.24 -0.04 3.15 3.65 2i2hA13 PHE 11 HB3 -0.15 0.03 0.11 -0.04 3.06 3.01 2i2hA13 PHE 11 HD2 0.07 -0.03 0.07 -0.04 7.28 7.35 2i2hA13 PHE 11 HE2 0.07 -0.01 0.00 -0.04 7.38 7.40 2i2hA13 PHE 11 HZ 0.05 -0.00 -0.00 -0.04 7.32 7.32 2i2hA13 ASN 12 H 0.18 0.56 -0.18 -0.55 8.53 8.54 2i2hA13 ASN 12 HA 0.09 0.02 0.47 -0.75 4.76 4.58 2i2hA13 ASN 12 HB2 0.10 0.04 0.17 -0.04 2.88 3.15 2i2hA13 ASN 12 HB3 0.11 0.06 0.23 -0.04 2.79 3.15 2i2hA13 ASN 12 HD21 0.08 0.00 -0.00 -0.04 7.03 7.07 2i2hA13 ASN 12 HD22 0.04 -0.02 -0.03 -0.04 7.74 7.68 2i2hA13 ARG 13 H 0.11 0.58 -0.05 -0.55 8.46 8.54 2i2hA13 ARG 13 HA 0.07 0.01 0.37 -0.75 4.34 4.04 2i2hA13 ARG 13 HB2 0.05 0.03 0.16 -0.04 1.90 2.10 2i2hA13 ARG 13 HB3 0.05 0.03 0.19 -0.04 1.80 2.02 2i2hA13 ARG 13 HG2 0.02 -0.04 -0.03 -0.04 1.67 1.58 2i2hA13 ARG 13 HG3 0.03 0.01 -0.21 -0.04 1.67 1.47 2i2hA13 ARG 13 HD2 0.03 0.01 0.02 -0.04 3.22 3.24 2i2hA13 ARG 13 HD3 0.04 -0.01 0.05 -0.04 3.22 3.26 2i2hA13 SER 14 H 0.10 0.55 -0.27 -0.55 8.46 8.30 2i2hA13 SER 14 HA 0.03 0.04 0.42 -0.75 4.49 4.22 2i2hA13 SER 14 HB2 0.05 0.34 0.23 -0.04 3.95 4.53 2i2hA13 SER 14 HB3 0.01 -0.04 -0.02 -0.04 3.93 3.84 2i2hA13 PHE 15 H 0.31 0.56 -0.11 -0.55 8.34 8.54 2i2hA13 PHE 15 HA 0.07 -0.03 0.41 -0.75 4.62 4.32 2i2hA13 PHE 15 HB2 0.15 0.22 0.25 -0.04 3.15 3.73 2i2hA13 PHE 15 HB3 0.05 0.04 0.17 -0.04 3.06 3.27 2i2hA13 PHE 15 HD2 0.02 0.03 -0.13 -0.04 7.28 7.16 2i2hA13 PHE 15 HE2 -0.01 -0.02 -0.00 -0.04 7.38 7.31 2i2hA13 PHE 15 HZ -0.00 -0.02 0.00 -0.04 7.32 7.26 2i2hA13 THR 16 H 0.23 0.58 -0.18 -0.55 8.28 8.36 2i2hA13 THR 16 HA 0.18 0.04 0.52 -0.75 4.39 4.38 2i2hA13 THR 16 HB 0.08 0.06 0.04 -0.04 4.32 4.47 2i2hA13 THR 16 HG23 0.05 -0.03 0.04 -0.04 1.22 1.25 2i2hA13 GLN 17 H 0.10 0.22 -0.43 -0.55 8.47 7.81 2i2hA13 GLN 17 HA 0.04 0.01 0.61 -0.75 4.36 4.27 2i2hA13 GLN 17 HB2 0.04 -0.07 0.11 -0.04 2.15 2.18 2i2hA13 GLN 17 HB3 0.04 -0.01 0.26 -0.04 2.02 2.26 2i2hA13 GLN 17 HG2 0.01 0.17 -0.20 -0.04 2.40 2.34 2i2hA13 GLN 17 HG3 0.01 -0.07 0.08 -0.04 2.39 2.36 2i2hA13 GLN 17 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 2i2hA13 GLN 17 HE22 -0.00 -0.07 -0.04 -0.04 7.69 7.54 2i2hA13 ALA 18 H 0.04 0.40 -0.28 -0.55 8.40 8.01 2i2hA13 ALA 18 HA -0.04 0.02 0.18 -0.75 4.34 3.75 2i2hA13 ALA 18 HB3 0.00 0.05 -0.08 -0.04 1.41 1.34