============================================================================= 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 -4.476 -0.311 6.231 -99.200 -91.000 PHE 8 1.000 -2.052 -1.190 -4.296 -99.200 -91.000 PHE 11 1.000 0.444 -3.684 3.559 -99.200 -91.000 PHE 15 1.000 6.778 -6.453 -2.537 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA9 SER 1 HA -0.02 -0.06 0.12 -0.75 4.49 3.77 2i2hA9 SER 1 HB2 -0.02 -0.15 0.10 -0.04 3.95 3.84 2i2hA9 SER 1 HB3 -0.01 0.04 0.06 -0.04 3.93 3.97 2i2hA9 GLY 2 H -0.03 0.03 0.09 -0.55 8.43 7.97 2i2hA9 GLY 2 HA2 -0.01 -0.09 0.36 -0.51 4.01 3.75 2i2hA9 GLY 2 HA3 -0.01 0.23 0.67 -0.51 4.01 4.39 2i2hA9 THR 3 H -0.06 0.02 0.13 -0.55 8.28 7.82 2i2hA9 THR 3 HA -0.13 0.27 0.75 -0.75 4.39 4.53 2i2hA9 THR 3 HB -0.34 0.06 0.01 -0.04 4.32 4.01 2i2hA9 THR 3 HG23 -0.13 0.06 -0.11 -0.04 1.22 1.00 2i2hA9 LEU 4 H -0.08 0.09 0.14 -0.55 8.37 7.98 2i2hA9 LEU 4 HA 0.05 0.10 0.35 -0.75 4.35 4.09 2i2hA9 LEU 4 HB2 -0.02 -0.02 0.19 -0.04 1.64 1.75 2i2hA9 LEU 4 HB3 0.01 0.03 0.04 -0.04 1.64 1.68 2i2hA9 LEU 4 HG 0.11 0.02 0.03 -0.04 1.64 1.76 2i2hA9 LEU 4 HD13 0.03 0.00 0.03 -0.04 0.93 0.95 2i2hA9 LEU 4 HD23 0.01 0.02 -0.00 -0.04 0.89 0.88 2i2hA9 SER 5 H 0.02 0.01 -0.27 -0.55 8.46 7.67 2i2hA9 SER 5 HA 0.07 0.07 0.29 -0.75 4.49 4.17 2i2hA9 SER 5 HB2 0.05 0.09 -0.01 -0.04 3.95 4.04 2i2hA9 SER 5 HB3 0.01 -0.02 0.05 -0.04 3.93 3.93 2i2hA9 THR 6 H 0.08 0.16 -0.34 -0.55 8.28 7.64 2i2hA9 THR 6 HA 0.13 0.02 0.39 -0.75 4.39 4.17 2i2hA9 THR 6 HB 0.19 -0.01 0.06 -0.04 4.32 4.52 2i2hA9 THR 6 HG23 0.07 0.03 0.08 -0.04 1.22 1.35 2i2hA9 PHE 7 H 0.37 0.52 0.00 -0.55 8.34 8.67 2i2hA9 PHE 7 HA -0.05 -0.02 0.36 -0.75 4.62 4.16 2i2hA9 PHE 7 HB2 0.14 0.10 0.15 -0.04 3.15 3.49 2i2hA9 PHE 7 HB3 0.27 -0.01 -0.01 -0.04 3.06 3.27 2i2hA9 PHE 7 HD2 0.09 -0.04 0.01 -0.04 7.28 7.30 2i2hA9 PHE 7 HE2 0.03 0.01 -0.01 -0.04 7.38 7.37 2i2hA9 PHE 7 HZ 0.01 0.01 -0.01 -0.04 7.32 7.30 2i2hA9 PHE 8 H 0.44 0.65 -0.40 -0.55 8.34 8.48 2i2hA9 PHE 8 HA 0.29 -0.03 0.48 -0.75 4.62 4.60 2i2hA9 PHE 8 HB2 0.14 -0.06 0.07 -0.04 3.15 3.27 2i2hA9 PHE 8 HB3 0.11 0.23 0.19 -0.04 3.06 3.56 2i2hA9 PHE 8 HD2 0.07 0.03 -0.11 -0.04 7.28 7.23 2i2hA9 PHE 8 HE2 0.02 0.01 -0.02 -0.04 7.38 7.34 2i2hA9 PHE 8 HZ 0.00 0.01 -0.01 -0.04 7.32 7.29 2i2hA9 ARG 9 H 0.27 0.60 0.06 -0.55 8.46 8.84 2i2hA9 ARG 9 HA 0.08 -0.01 0.47 -0.75 4.34 4.13 2i2hA9 ARG 9 HB2 0.16 0.05 0.17 -0.04 1.90 2.24 2i2hA9 ARG 9 HB3 0.09 0.01 0.21 -0.04 1.80 2.06 2i2hA9 ARG 9 HG2 0.05 -0.01 -0.03 -0.04 1.67 1.64 2i2hA9 ARG 9 HG3 0.06 -0.03 0.07 -0.04 1.67 1.73 2i2hA9 ARG 9 HD2 0.08 -0.01 0.00 -0.04 3.22 3.26 2i2hA9 ARG 9 HD3 0.14 0.00 -0.00 -0.04 3.22 3.32 2i2hA9 LEU 10 H 0.01 0.58 -0.03 -0.55 8.37 8.38 2i2hA9 LEU 10 HA -0.07 0.04 0.45 -0.75 4.35 4.02 2i2hA9 LEU 10 HB2 -0.10 -0.02 0.06 -0.04 1.64 1.54 2i2hA9 LEU 10 HB3 -0.31 0.08 0.10 -0.04 1.64 1.46 2i2hA9 LEU 10 HG -0.14 -0.02 0.07 -0.04 1.64 1.50 2i2hA9 LEU 10 HD13 -0.16 -0.00 -0.01 -0.04 0.93 0.71 2i2hA9 LEU 10 HD23 -0.46 0.00 -0.24 -0.04 0.89 0.16 2i2hA9 PHE 11 H -0.04 0.53 -0.15 -0.55 8.34 8.13 2i2hA9 PHE 11 HA -0.06 0.02 0.44 -0.75 4.62 4.27 2i2hA9 PHE 11 HB2 -0.10 0.19 0.31 -0.04 3.15 3.51 2i2hA9 PHE 11 HB3 -0.08 -0.03 0.02 -0.04 3.06 2.93 2i2hA9 PHE 11 HD2 0.00 0.00 -0.04 -0.04 7.28 7.20 2i2hA9 PHE 11 HE2 -0.07 -0.03 -0.01 -0.04 7.38 7.23 2i2hA9 PHE 11 HZ -0.10 -0.02 -0.01 -0.04 7.32 7.15 2i2hA9 ASN 12 H -0.19 0.66 -0.01 -0.55 8.53 8.44 2i2hA9 ASN 12 HA -0.10 0.00 0.43 -0.75 4.76 4.34 2i2hA9 ASN 12 HB2 -0.94 0.07 0.20 -0.04 2.88 2.17 2i2hA9 ASN 12 HB3 -0.27 0.05 0.14 -0.04 2.79 2.66 2i2hA9 ASN 12 HD21 -0.34 -0.01 0.04 -0.04 7.03 6.67 2i2hA9 ASN 12 HD22 -0.13 -0.01 0.01 -0.04 7.74 7.57 2i2hA9 ARG 13 H -0.05 0.51 -0.21 -0.55 8.46 8.16 2i2hA9 ARG 13 HA 0.00 -0.01 0.39 -0.75 4.34 3.98 2i2hA9 ARG 13 HB2 -0.01 -0.01 0.15 -0.04 1.90 2.00 2i2hA9 ARG 13 HB3 -0.02 0.06 0.26 -0.04 1.80 2.06 2i2hA9 ARG 13 HG2 0.00 -0.03 -0.08 -0.04 1.67 1.51 2i2hA9 ARG 13 HG3 -0.00 -0.05 -0.01 -0.04 1.67 1.57 2i2hA9 ARG 13 HD2 -0.03 -0.01 0.02 -0.04 3.22 3.16 2i2hA9 ARG 13 HD3 -0.02 0.03 -0.36 -0.04 3.22 2.83 2i2hA9 SER 14 H 0.01 0.57 -0.16 -0.55 8.46 8.33 2i2hA9 SER 14 HA 0.00 -0.01 0.44 -0.75 4.49 4.16 2i2hA9 SER 14 HB2 -0.04 -0.06 0.14 -0.04 3.95 3.95 2i2hA9 SER 14 HB3 0.03 0.17 0.23 -0.04 3.93 4.32 2i2hA9 PHE 15 H 0.18 0.51 -0.23 -0.55 8.34 8.25 2i2hA9 PHE 15 HA -0.00 -0.01 0.38 -0.75 4.62 4.23 2i2hA9 PHE 15 HB2 -0.01 0.21 0.18 -0.04 3.15 3.49 2i2hA9 PHE 15 HB3 -0.04 0.04 0.14 -0.04 3.06 3.16 2i2hA9 PHE 15 HD2 -0.03 0.03 -0.17 -0.04 7.28 7.07 2i2hA9 PHE 15 HE2 -0.03 -0.02 -0.03 -0.04 7.38 7.26 2i2hA9 PHE 15 HZ -0.02 -0.03 -0.02 -0.04 7.32 7.22 2i2hA9 THR 16 H 0.16 0.60 -0.12 -0.55 8.28 8.37 2i2hA9 THR 16 HA 0.12 -0.05 0.32 -0.75 4.39 4.03 2i2hA9 THR 16 HB 0.04 0.06 0.03 -0.04 4.32 4.40 2i2hA9 THR 16 HG23 0.02 -0.03 0.05 -0.04 1.22 1.22 2i2hA9 GLN 17 H 0.06 0.24 -0.63 -0.55 8.47 7.59 2i2hA9 GLN 17 HA 0.02 -0.01 0.50 -0.75 4.36 4.12 2i2hA9 GLN 17 HB2 0.01 -0.05 0.09 -0.04 2.15 2.16 2i2hA9 GLN 17 HB3 0.01 0.19 0.25 -0.04 2.02 2.42 2i2hA9 GLN 17 HG2 -0.01 0.00 -0.10 -0.04 2.40 2.24 2i2hA9 GLN 17 HG3 -0.00 -0.03 -0.09 -0.04 2.39 2.23 2i2hA9 GLN 17 HE21 -0.02 0.04 0.03 -0.04 6.97 6.99 2i2hA9 GLN 17 HE22 -0.01 -0.06 0.00 -0.04 7.69 7.58 2i2hA9 ALA 18 H -0.02 0.48 0.07 -0.55 8.40 8.38 2i2hA9 ALA 18 HA -0.03 0.18 0.54 -0.75 4.34 4.28 2i2hA9 ALA 18 HB3 -0.04 -0.02 -0.03 -0.04 1.41 1.27