============================================================================= 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 -2.943 -2.222 5.473 -99.200 -91.000 PHE 8 1.000 -2.337 -1.654 -4.339 -99.200 -91.000 PHE 11 1.000 0.248 -3.343 3.445 -99.200 -91.000 PHE 15 1.000 6.513 -6.563 -1.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA6 SER 1 HA -0.04 0.02 0.08 -0.75 4.49 3.79 2i2hA6 SER 1 HB2 -0.04 0.01 0.05 -0.04 3.95 3.94 2i2hA6 SER 1 HB3 -0.05 -0.03 0.01 -0.04 3.93 3.82 2i2hA6 GLY 2 H -0.07 0.08 -0.03 -0.55 8.43 7.86 2i2hA6 GLY 2 HA2 -0.03 0.26 0.92 -0.51 4.01 4.65 2i2hA6 GLY 2 HA3 -0.04 -0.07 0.34 -0.51 4.01 3.73 2i2hA6 THR 3 H -0.04 0.06 0.16 -0.55 8.28 7.91 2i2hA6 THR 3 HA -0.03 0.24 0.66 -0.75 4.39 4.51 2i2hA6 THR 3 HB -0.01 -0.23 0.14 -0.04 4.32 4.18 2i2hA6 THR 3 HG23 -0.02 0.05 0.05 -0.04 1.22 1.26 2i2hA6 LEU 4 H -0.04 0.07 0.12 -0.55 8.37 7.98 2i2hA6 LEU 4 HA 0.01 -0.00 0.30 -0.75 4.35 3.90 2i2hA6 LEU 4 HB2 -0.03 0.04 -0.86 -0.04 1.64 0.75 2i2hA6 LEU 4 HB3 -0.02 0.11 0.11 -0.04 1.64 1.80 2i2hA6 LEU 4 HG 0.07 -0.11 0.06 -0.04 1.64 1.62 2i2hA6 LEU 4 HD13 -0.05 0.01 -0.09 -0.04 0.93 0.76 2i2hA6 LEU 4 HD23 0.02 0.02 -0.04 -0.04 0.89 0.85 2i2hA6 SER 5 H 0.01 -0.01 -0.71 -0.55 8.46 7.20 2i2hA6 SER 5 HA 0.04 0.17 0.33 -0.75 4.49 4.28 2i2hA6 SER 5 HB2 0.02 -0.08 0.11 -0.04 3.95 3.96 2i2hA6 SER 5 HB3 0.05 0.03 0.04 -0.04 3.93 4.01 2i2hA6 THR 6 H 0.07 0.10 -0.01 -0.55 8.28 7.90 2i2hA6 THR 6 HA 0.11 0.10 0.38 -0.75 4.39 4.22 2i2hA6 THR 6 HB 0.13 0.08 -0.00 -0.04 4.32 4.49 2i2hA6 THR 6 HG23 0.06 0.04 0.05 -0.04 1.22 1.33 2i2hA6 PHE 7 H 0.22 0.03 -0.23 -0.55 8.34 7.80 2i2hA6 PHE 7 HA -0.01 0.03 0.32 -0.75 4.62 4.22 2i2hA6 PHE 7 HB2 -0.11 -0.14 0.08 -0.04 3.15 2.93 2i2hA6 PHE 7 HB3 -0.28 0.16 -0.02 -0.04 3.06 2.88 2i2hA6 PHE 7 HD2 -0.24 -0.01 0.00 -0.04 7.28 6.98 2i2hA6 PHE 7 HE2 0.04 0.03 -0.00 -0.04 7.38 7.40 2i2hA6 PHE 7 HZ 0.24 0.03 0.00 -0.04 7.32 7.54 2i2hA6 PHE 8 H 0.22 0.45 -0.53 -0.55 8.34 7.93 2i2hA6 PHE 8 HA -0.08 -0.00 0.50 -0.75 4.62 4.28 2i2hA6 PHE 8 HB2 -0.03 0.12 0.18 -0.04 3.15 3.38 2i2hA6 PHE 8 HB3 0.01 0.13 0.21 -0.04 3.06 3.37 2i2hA6 PHE 8 HD2 -0.01 0.00 -0.06 -0.04 7.28 7.17 2i2hA6 PHE 8 HE2 0.01 -0.00 -0.01 -0.04 7.38 7.34 2i2hA6 PHE 8 HZ 0.02 0.01 -0.00 -0.04 7.32 7.30 2i2hA6 ARG 9 H 0.18 0.52 0.07 -0.55 8.46 8.67 2i2hA6 ARG 9 HA 0.07 0.03 0.49 -0.75 4.34 4.17 2i2hA6 ARG 9 HB2 0.13 0.01 0.12 -0.04 1.90 2.11 2i2hA6 ARG 9 HB3 0.10 -0.01 0.23 -0.04 1.80 2.08 2i2hA6 ARG 9 HG2 0.05 -0.01 -0.08 -0.04 1.67 1.59 2i2hA6 ARG 9 HG3 0.07 0.00 0.04 -0.04 1.67 1.75 2i2hA6 ARG 9 HD2 0.06 -0.03 -0.01 -0.04 3.22 3.21 2i2hA6 ARG 9 HD3 0.06 -0.02 -0.02 -0.04 3.22 3.20 2i2hA6 LEU 10 H 0.11 0.60 -0.00 -0.55 8.37 8.53 2i2hA6 LEU 10 HA 0.04 0.05 0.45 -0.75 4.35 4.13 2i2hA6 LEU 10 HB2 0.15 0.03 0.06 -0.04 1.64 1.83 2i2hA6 LEU 10 HB3 0.11 0.04 -0.06 -0.04 1.64 1.69 2i2hA6 LEU 10 HG 0.06 -0.02 -0.01 -0.04 1.64 1.63 2i2hA6 LEU 10 HD13 0.10 -0.01 -0.04 -0.04 0.93 0.95 2i2hA6 LEU 10 HD23 0.01 0.00 0.02 -0.04 0.89 0.88 2i2hA6 PHE 11 H 0.23 0.49 -0.20 -0.55 8.34 8.31 2i2hA6 PHE 11 HA -0.18 0.03 0.43 -0.75 4.62 4.14 2i2hA6 PHE 11 HB2 -0.29 0.17 0.33 -0.04 3.15 3.31 2i2hA6 PHE 11 HB3 -0.31 -0.03 0.02 -0.04 3.06 2.70 2i2hA6 PHE 11 HD2 -0.37 -0.05 0.05 -0.04 7.28 6.86 2i2hA6 PHE 11 HE2 -0.81 -0.03 0.00 -0.04 7.38 6.49 2i2hA6 PHE 11 HZ -0.62 -0.02 -0.00 -0.04 7.32 6.64 2i2hA6 ASN 12 H -0.15 0.56 -0.15 -0.55 8.53 8.25 2i2hA6 ASN 12 HA -0.03 0.05 0.45 -0.75 4.76 4.48 2i2hA6 ASN 12 HB2 -0.53 0.32 0.25 -0.04 2.88 2.89 2i2hA6 ASN 12 HB3 -0.13 -0.01 0.09 -0.04 2.79 2.71 2i2hA6 ASN 12 HD21 -0.16 0.01 0.01 -0.04 7.03 6.84 2i2hA6 ASN 12 HD22 -0.01 -0.02 -0.00 -0.04 7.74 7.67 2i2hA6 ARG 13 H -0.03 0.57 -0.04 -0.55 8.46 8.41 2i2hA6 ARG 13 HA -0.01 0.02 0.41 -0.75 4.34 4.00 2i2hA6 ARG 13 HB2 0.00 0.18 0.26 -0.04 1.90 2.30 2i2hA6 ARG 13 HB3 -0.00 -0.04 0.01 -0.04 1.80 1.72 2i2hA6 ARG 13 HG2 0.00 -0.05 0.06 -0.04 1.67 1.64 2i2hA6 ARG 13 HG3 0.02 0.03 0.08 -0.04 1.67 1.75 2i2hA6 ARG 13 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 2i2hA6 ARG 13 HD3 0.00 -0.00 0.03 -0.04 3.22 3.21 2i2hA6 SER 14 H -0.02 0.51 -0.29 -0.55 8.46 8.11 2i2hA6 SER 14 HA -0.04 0.03 0.55 -0.75 4.49 4.27 2i2hA6 SER 14 HB2 -0.12 0.11 0.19 -0.04 3.95 4.10 2i2hA6 SER 14 HB3 -0.09 -0.03 0.05 -0.04 3.93 3.82 2i2hA6 PHE 15 H 0.06 0.54 -0.12 -0.55 8.34 8.26 2i2hA6 PHE 15 HA -0.11 0.08 0.51 -0.75 4.62 4.35 2i2hA6 PHE 15 HB2 -0.16 -0.03 0.20 -0.04 3.15 3.11 2i2hA6 PHE 15 HB3 -0.11 0.04 0.20 -0.04 3.06 3.15 2i2hA6 PHE 15 HD2 -0.08 0.02 -0.01 -0.04 7.28 7.16 2i2hA6 PHE 15 HE2 -0.04 -0.03 0.00 -0.04 7.38 7.28 2i2hA6 PHE 15 HZ -0.02 -0.03 0.01 -0.04 7.32 7.24 2i2hA6 THR 16 H -0.02 0.31 -0.50 -0.55 8.28 7.52 2i2hA6 THR 16 HA -0.18 0.04 0.55 -0.75 4.39 4.05 2i2hA6 THR 16 HB -0.04 0.08 0.18 -0.04 4.32 4.50 2i2hA6 THR 16 HG23 -0.04 -0.04 -0.04 -0.04 1.22 1.05 2i2hA6 GLN 17 H -0.08 0.24 -0.21 -0.55 8.47 7.87 2i2hA6 GLN 17 HA -0.08 0.14 0.79 -0.75 4.36 4.45 2i2hA6 GLN 17 HB2 -0.05 -0.04 0.02 -0.04 2.15 2.04 2i2hA6 GLN 17 HB3 -0.05 0.10 0.10 -0.04 2.02 2.14 2i2hA6 GLN 17 HG2 -0.05 -0.00 0.17 -0.04 2.40 2.47 2i2hA6 GLN 17 HG3 -0.04 -0.06 0.04 -0.04 2.39 2.30 2i2hA6 GLN 17 HE21 -0.03 -0.03 0.01 -0.04 6.97 6.87 2i2hA6 GLN 17 HE22 -0.03 -0.03 -0.03 -0.04 7.69 7.55 2i2hA6 ALA 18 H -0.12 0.27 -0.22 -0.55 8.40 7.78 2i2hA6 ALA 18 HA -0.10 0.09 0.38 -0.75 4.34 3.96 2i2hA6 ALA 18 HB3 -0.06 -0.01 -0.11 -0.04 1.41 1.20