============================================================================= 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 -4.947 0.166 6.038 -99.200 -91.000 PHE 8 1.000 -3.349 -2.881 -3.307 -99.200 -91.000 PHE 11 1.000 1.606 -5.163 1.343 -99.200 -91.000 PHE 15 1.000 7.296 -6.723 -1.819 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA21 SER 1 HA 0.01 -0.05 0.14 -0.75 4.49 3.83 2i2hA21 SER 1 HB2 0.01 0.02 0.10 -0.04 3.95 4.04 2i2hA21 SER 1 HB3 0.00 0.01 0.11 -0.04 3.93 4.01 2i2hA21 GLY 2 H 0.02 -0.00 0.05 -0.55 8.43 7.95 2i2hA21 GLY 2 HA2 -0.01 0.01 0.27 -0.51 4.01 3.78 2i2hA21 GLY 2 HA3 0.00 0.16 0.59 -0.51 4.01 4.25 2i2hA21 THR 3 H 0.03 0.05 0.07 -0.55 8.28 7.88 2i2hA21 THR 3 HA 0.01 0.28 0.82 -0.75 4.39 4.75 2i2hA21 THR 3 HB 0.08 -0.21 0.18 -0.04 4.32 4.33 2i2hA21 THR 3 HG23 0.03 0.09 0.04 -0.04 1.22 1.33 2i2hA21 LEU 4 H 0.15 0.16 0.17 -0.55 8.37 8.31 2i2hA21 LEU 4 HA 0.31 0.00 0.35 -0.75 4.35 4.25 2i2hA21 LEU 4 HB2 0.00 -0.02 -0.72 -0.04 1.64 0.86 2i2hA21 LEU 4 HB3 -0.02 0.10 0.16 -0.04 1.64 1.84 2i2hA21 LEU 4 HG 0.11 -0.05 0.09 -0.04 1.64 1.75 2i2hA21 LEU 4 HD13 -0.07 -0.01 0.01 -0.04 0.93 0.81 2i2hA21 LEU 4 HD23 -0.02 0.03 -0.03 -0.04 0.89 0.83 2i2hA21 SER 5 H 0.08 0.01 -0.69 -0.55 8.46 7.31 2i2hA21 SER 5 HA 0.06 0.16 0.33 -0.75 4.49 4.29 2i2hA21 SER 5 HB2 0.04 0.09 0.03 -0.04 3.95 4.06 2i2hA21 SER 5 HB3 0.02 0.11 0.07 -0.04 3.93 4.09 2i2hA21 THR 6 H 0.05 0.11 -0.02 -0.55 8.28 7.87 2i2hA21 THR 6 HA 0.01 0.10 0.37 -0.75 4.39 4.12 2i2hA21 THR 6 HB -0.27 0.08 -0.00 -0.04 4.32 4.09 2i2hA21 THR 6 HG23 -0.06 0.04 0.05 -0.04 1.22 1.21 2i2hA21 PHE 7 H -0.02 0.03 -0.22 -0.55 8.34 7.58 2i2hA21 PHE 7 HA 0.11 0.03 0.33 -0.75 4.62 4.34 2i2hA21 PHE 7 HB2 0.11 -0.01 0.06 -0.04 3.15 3.28 2i2hA21 PHE 7 HB3 0.11 0.07 0.01 -0.04 3.06 3.21 2i2hA21 PHE 7 HD2 0.07 -0.07 0.05 -0.04 7.28 7.29 2i2hA21 PHE 7 HE2 0.04 0.03 0.02 -0.04 7.38 7.43 2i2hA21 PHE 7 HZ 0.03 0.05 0.01 -0.04 7.32 7.37 2i2hA21 PHE 8 H 0.40 0.49 -0.42 -0.55 8.34 8.26 2i2hA21 PHE 8 HA 0.12 -0.02 0.48 -0.75 4.62 4.45 2i2hA21 PHE 8 HB2 0.07 0.33 0.27 -0.04 3.15 3.77 2i2hA21 PHE 8 HB3 0.06 -0.01 0.07 -0.04 3.06 3.14 2i2hA21 PHE 8 HD2 -0.00 -0.01 0.00 -0.04 7.28 7.22 2i2hA21 PHE 8 HE2 -0.06 -0.00 0.00 -0.04 7.38 7.28 2i2hA21 PHE 8 HZ -0.05 0.00 0.00 -0.04 7.32 7.24 2i2hA21 ARG 9 H 0.20 0.54 0.03 -0.55 8.46 8.68 2i2hA21 ARG 9 HA 0.11 0.02 0.48 -0.75 4.34 4.20 2i2hA21 ARG 9 HB2 0.09 0.02 0.15 -0.04 1.90 2.12 2i2hA21 ARG 9 HB3 0.05 -0.03 0.16 -0.04 1.80 1.94 2i2hA21 ARG 9 HG2 0.03 -0.02 -0.01 -0.04 1.67 1.64 2i2hA21 ARG 9 HG3 0.05 -0.02 0.05 -0.04 1.67 1.72 2i2hA21 ARG 9 HD2 0.08 0.01 0.01 -0.04 3.22 3.28 2i2hA21 ARG 9 HD3 0.07 -0.03 -0.03 -0.04 3.22 3.19 2i2hA21 LEU 10 H 0.08 0.56 0.01 -0.55 8.37 8.47 2i2hA21 LEU 10 HA 0.03 0.04 0.41 -0.75 4.35 4.07 2i2hA21 LEU 10 HB2 0.00 -0.04 0.05 -0.04 1.64 1.61 2i2hA21 LEU 10 HB3 0.09 0.06 0.06 -0.04 1.64 1.81 2i2hA21 LEU 10 HG 0.01 -0.00 -0.01 -0.04 1.64 1.59 2i2hA21 LEU 10 HD13 -0.01 -0.00 -0.00 -0.04 0.93 0.87 2i2hA21 LEU 10 HD23 0.03 -0.00 -0.04 -0.04 0.89 0.84 2i2hA21 PHE 11 H 0.23 0.51 -0.21 -0.55 8.34 8.32 2i2hA21 PHE 11 HA 0.02 0.01 0.42 -0.75 4.62 4.32 2i2hA21 PHE 11 HB2 0.02 0.24 0.22 -0.04 3.15 3.58 2i2hA21 PHE 11 HB3 -0.20 0.02 0.18 -0.04 3.06 3.02 2i2hA21 PHE 11 HD2 -0.02 0.01 -0.10 -0.04 7.28 7.12 2i2hA21 PHE 11 HE2 0.08 -0.01 -0.01 -0.04 7.38 7.41 2i2hA21 PHE 11 HZ 0.07 -0.00 -0.00 -0.04 7.32 7.35 2i2hA21 ASN 12 H 0.10 0.59 -0.06 -0.55 8.53 8.62 2i2hA21 ASN 12 HA 0.09 0.01 0.43 -0.75 4.76 4.54 2i2hA21 ASN 12 HB2 -0.05 0.10 0.22 -0.04 2.88 3.10 2i2hA21 ASN 12 HB3 0.05 0.02 0.20 -0.04 2.79 3.01 2i2hA21 ASN 12 HD21 -0.05 -0.00 0.04 -0.04 7.03 6.98 2i2hA21 ASN 12 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 2i2hA21 ARG 13 H 0.05 0.59 -0.04 -0.55 8.46 8.50 2i2hA21 ARG 13 HA 0.03 0.01 0.37 -0.75 4.34 3.99 2i2hA21 ARG 13 HB2 0.03 0.34 0.22 -0.04 1.90 2.45 2i2hA21 ARG 13 HB3 0.01 -0.00 0.01 -0.04 1.80 1.78 2i2hA21 ARG 13 HG2 0.02 -0.02 0.05 -0.04 1.67 1.67 2i2hA21 ARG 13 HG3 0.01 -0.04 0.00 -0.04 1.67 1.60 2i2hA21 ARG 13 HD2 0.01 0.00 0.09 -0.04 3.22 3.28 2i2hA21 ARG 13 HD3 0.01 0.00 0.02 -0.04 3.22 3.21 2i2hA21 SER 14 H -0.01 0.52 -0.36 -0.55 8.46 8.06 2i2hA21 SER 14 HA -0.05 -0.02 0.43 -0.75 4.49 4.09 2i2hA21 SER 14 HB2 -0.15 0.20 0.30 -0.04 3.95 4.26 2i2hA21 SER 14 HB3 -0.19 -0.08 0.02 -0.04 3.93 3.64 2i2hA21 PHE 15 H 0.03 0.60 -0.04 -0.55 8.34 8.37 2i2hA21 PHE 15 HA -0.12 -0.04 0.42 -0.75 4.62 4.13 2i2hA21 PHE 15 HB2 -0.17 0.16 0.22 -0.04 3.15 3.32 2i2hA21 PHE 15 HB3 -0.05 0.03 0.09 -0.04 3.06 3.09 2i2hA21 PHE 15 HD2 -0.07 0.04 0.00 -0.04 7.28 7.20 2i2hA21 PHE 15 HE2 0.01 -0.02 0.01 -0.04 7.38 7.34 2i2hA21 PHE 15 HZ 0.00 -0.03 0.01 -0.04 7.32 7.26 2i2hA21 THR 16 H 0.12 0.52 -0.20 -0.55 8.28 8.17 2i2hA21 THR 16 HA 0.10 0.04 0.47 -0.75 4.39 4.24 2i2hA21 THR 16 HB 0.03 -0.06 0.04 -0.04 4.32 4.29 2i2hA21 THR 16 HG23 0.03 0.02 0.01 -0.04 1.22 1.25 2i2hA21 GLN 17 H 0.02 0.37 -0.28 -0.55 8.47 8.04 2i2hA21 GLN 17 HA 0.00 -0.07 0.43 -0.75 4.36 3.97 2i2hA21 GLN 17 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.19 2i2hA21 GLN 17 HB3 -0.03 0.10 0.28 -0.04 2.02 2.34 2i2hA21 GLN 17 HG2 -0.02 -0.01 -0.07 -0.04 2.40 2.26 2i2hA21 GLN 17 HG3 -0.02 -0.10 -0.01 -0.04 2.39 2.22 2i2hA21 GLN 17 HE21 -0.03 -0.00 -0.40 -0.04 6.97 6.50 2i2hA21 GLN 17 HE22 -0.05 -0.08 -0.11 -0.04 7.69 7.41 2i2hA21 ALA 18 H -0.03 0.37 -0.20 -0.55 8.40 7.99 2i2hA21 ALA 18 HA -0.03 0.04 0.31 -0.75 4.34 3.90 2i2hA21 ALA 18 HB3 -0.10 0.01 0.07 -0.04 1.41 1.35