============================================================================= 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 -4.492 -0.263 6.215 -99.200 -91.000 PHE 8 1.000 -3.714 -3.222 -2.606 -99.200 -91.000 PHE 11 1.000 1.683 -4.991 2.152 -99.200 -91.000 PHE 15 1.000 7.111 -5.723 -3.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA16 SER 1 HA 0.01 -0.01 0.19 -0.75 4.49 3.92 2i2hA16 SER 1 HB2 0.01 -0.05 0.03 -0.04 3.95 3.90 2i2hA16 SER 1 HB3 0.01 -0.01 0.00 -0.04 3.93 3.89 2i2hA16 GLY 2 H 0.03 0.24 0.13 -0.55 8.43 8.28 2i2hA16 GLY 2 HA2 0.01 0.15 0.92 -0.51 4.01 4.58 2i2hA16 GLY 2 HA3 0.03 -0.04 0.32 -0.51 4.01 3.81 2i2hA16 THR 3 H -0.01 0.03 0.21 -0.55 8.28 7.96 2i2hA16 THR 3 HA 0.10 0.24 0.91 -0.75 4.39 4.89 2i2hA16 THR 3 HB -0.38 0.02 0.01 -0.04 4.32 3.93 2i2hA16 THR 3 HG23 -0.03 0.09 -0.27 -0.04 1.22 0.97 2i2hA16 LEU 4 H -0.04 0.06 0.19 -0.55 8.37 8.03 2i2hA16 LEU 4 HA -0.04 0.10 0.35 -0.75 4.35 4.01 2i2hA16 LEU 4 HB2 0.03 -0.07 0.20 -0.04 1.64 1.76 2i2hA16 LEU 4 HB3 0.13 0.09 -0.01 -0.04 1.64 1.81 2i2hA16 LEU 4 HG -0.09 0.01 0.08 -0.04 1.64 1.60 2i2hA16 LEU 4 HD13 -0.03 0.01 0.07 -0.04 0.93 0.93 2i2hA16 LEU 4 HD23 0.06 0.02 0.01 -0.04 0.89 0.95 2i2hA16 SER 5 H 0.10 0.02 -0.26 -0.55 8.46 7.77 2i2hA16 SER 5 HA 0.19 0.10 0.33 -0.75 4.49 4.35 2i2hA16 SER 5 HB2 0.08 -0.08 0.03 -0.04 3.95 3.95 2i2hA16 SER 5 HB3 0.09 0.07 -0.02 -0.04 3.93 4.03 2i2hA16 THR 6 H 0.15 0.09 -0.19 -0.55 8.28 7.78 2i2hA16 THR 6 HA 0.12 0.03 0.37 -0.75 4.39 4.17 2i2hA16 THR 6 HB 0.17 0.04 0.04 -0.04 4.32 4.53 2i2hA16 THR 6 HG23 0.09 0.02 0.05 -0.04 1.22 1.33 2i2hA16 PHE 7 H 0.52 0.54 -0.03 -0.55 8.34 8.82 2i2hA16 PHE 7 HA 0.07 -0.02 0.35 -0.75 4.62 4.26 2i2hA16 PHE 7 HB2 -0.01 0.16 0.08 -0.04 3.15 3.35 2i2hA16 PHE 7 HB3 -0.07 -0.01 -0.03 -0.04 3.06 2.92 2i2hA16 PHE 7 HD2 0.02 0.01 0.05 -0.04 7.28 7.32 2i2hA16 PHE 7 HE2 0.01 0.02 -0.00 -0.04 7.38 7.37 2i2hA16 PHE 7 HZ 0.01 0.02 -0.01 -0.04 7.32 7.29 2i2hA16 PHE 8 H 0.33 0.54 -0.45 -0.55 8.34 8.21 2i2hA16 PHE 8 HA 0.13 -0.03 0.49 -0.75 4.62 4.45 2i2hA16 PHE 8 HB2 0.08 0.34 0.28 -0.04 3.15 3.82 2i2hA16 PHE 8 HB3 0.07 -0.05 0.03 -0.04 3.06 3.07 2i2hA16 PHE 8 HD2 0.03 -0.03 0.03 -0.04 7.28 7.26 2i2hA16 PHE 8 HE2 -0.06 -0.01 -0.01 -0.04 7.38 7.26 2i2hA16 PHE 8 HZ -0.07 -0.00 -0.01 -0.04 7.32 7.20 2i2hA16 ARG 9 H 0.24 0.60 0.07 -0.55 8.46 8.82 2i2hA16 ARG 9 HA 0.14 0.00 0.48 -0.75 4.34 4.21 2i2hA16 ARG 9 HB2 0.10 0.05 0.25 -0.04 1.90 2.25 2i2hA16 ARG 9 HB3 0.08 -0.05 0.06 -0.04 1.80 1.85 2i2hA16 ARG 9 HG2 0.15 0.15 0.07 -0.04 1.67 2.00 2i2hA16 ARG 9 HG3 0.11 -0.15 -0.16 -0.04 1.67 1.43 2i2hA16 ARG 9 HD2 0.06 -0.00 0.01 -0.04 3.22 3.25 2i2hA16 ARG 9 HD3 0.07 -0.01 -0.03 -0.04 3.22 3.21 2i2hA16 LEU 10 H 0.10 0.57 -0.02 -0.55 8.37 8.47 2i2hA16 LEU 10 HA 0.02 0.04 0.44 -0.75 4.35 4.10 2i2hA16 LEU 10 HB2 -0.04 0.02 0.07 -0.04 1.64 1.64 2i2hA16 LEU 10 HB3 -0.08 0.05 0.01 -0.04 1.64 1.58 2i2hA16 LEU 10 HG -0.11 -0.00 -0.01 -0.04 1.64 1.48 2i2hA16 LEU 10 HD13 -0.06 0.00 0.01 -0.04 0.93 0.84 2i2hA16 LEU 10 HD23 -0.02 -0.00 -0.01 -0.04 0.89 0.81 2i2hA16 PHE 11 H 0.23 0.55 -0.13 -0.55 8.34 8.43 2i2hA16 PHE 11 HA 0.03 0.01 0.43 -0.75 4.62 4.33 2i2hA16 PHE 11 HB2 -0.01 0.33 0.25 -0.04 3.15 3.68 2i2hA16 PHE 11 HB3 0.10 0.01 0.12 -0.04 3.06 3.25 2i2hA16 PHE 11 HD2 0.00 0.01 -0.07 -0.04 7.28 7.18 2i2hA16 PHE 11 HE2 -0.06 -0.01 -0.01 -0.04 7.38 7.26 2i2hA16 PHE 11 HZ -0.05 -0.01 -0.01 -0.04 7.32 7.22 2i2hA16 ASN 12 H 0.35 0.60 -0.12 -0.55 8.53 8.82 2i2hA16 ASN 12 HA 0.41 0.01 0.43 -0.75 4.76 4.85 2i2hA16 ASN 12 HB2 0.29 0.32 0.26 -0.04 2.88 3.70 2i2hA16 ASN 12 HB3 0.16 0.01 0.09 -0.04 2.79 3.01 2i2hA16 ASN 12 HD21 0.07 0.00 0.00 -0.04 7.03 7.07 2i2hA16 ASN 12 HD22 0.08 -0.03 0.00 -0.04 7.74 7.75 2i2hA16 ARG 13 H 0.13 0.55 -0.14 -0.55 8.46 8.44 2i2hA16 ARG 13 HA 0.04 0.00 0.39 -0.75 4.34 4.02 2i2hA16 ARG 13 HB2 0.06 0.29 0.29 -0.04 1.90 2.50 2i2hA16 ARG 13 HB3 0.02 -0.03 -0.01 -0.04 1.80 1.74 2i2hA16 ARG 13 HG2 0.03 -0.04 0.07 -0.04 1.67 1.69 2i2hA16 ARG 13 HG3 0.04 0.02 0.06 -0.04 1.67 1.76 2i2hA16 ARG 13 HD2 0.01 -0.01 -0.00 -0.04 3.22 3.18 2i2hA16 ARG 13 HD3 0.01 -0.04 -0.00 -0.04 3.22 3.15 2i2hA16 SER 14 H 0.05 0.54 -0.23 -0.55 8.46 8.27 2i2hA16 SER 14 HA -0.00 0.01 0.43 -0.75 4.49 4.18 2i2hA16 SER 14 HB2 -0.06 0.31 0.22 -0.04 3.95 4.37 2i2hA16 SER 14 HB3 -0.09 0.01 0.05 -0.04 3.93 3.85 2i2hA16 PHE 15 H 0.23 0.54 -0.17 -0.55 8.34 8.38 2i2hA16 PHE 15 HA 0.02 -0.02 0.31 -0.75 4.62 4.18 2i2hA16 PHE 15 HB2 0.17 -0.04 0.10 -0.04 3.15 3.34 2i2hA16 PHE 15 HB3 0.14 0.10 0.20 -0.04 3.06 3.46 2i2hA16 PHE 15 HD2 0.08 -0.01 0.01 -0.04 7.28 7.32 2i2hA16 PHE 15 HE2 0.05 -0.03 -0.04 -0.04 7.38 7.33 2i2hA16 PHE 15 HZ 0.04 -0.03 -0.04 -0.04 7.32 7.25 2i2hA16 THR 16 H -0.01 0.54 -0.28 -0.55 8.28 7.99 2i2hA16 THR 16 HA -0.41 -0.07 0.31 -0.75 4.39 3.47 2i2hA16 THR 16 HB -0.05 0.31 0.11 -0.04 4.32 4.65 2i2hA16 THR 16 HG23 -0.08 -0.04 -0.07 -0.04 1.22 0.99 2i2hA16 GLN 17 H -0.05 0.22 -0.94 -0.55 8.47 7.15 2i2hA16 GLN 17 HA -0.06 0.11 0.89 -0.75 4.36 4.55 2i2hA16 GLN 17 HB2 -0.03 0.02 0.03 -0.04 2.15 2.14 2i2hA16 GLN 17 HB3 -0.02 -0.00 0.06 -0.04 2.02 2.02 2i2hA16 GLN 17 HG2 -0.03 -0.05 0.02 -0.04 2.40 2.30 2i2hA16 GLN 17 HG3 -0.05 0.14 -0.11 -0.04 2.39 2.33 2i2hA16 GLN 17 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.91 2i2hA16 GLN 17 HE22 -0.02 -0.05 -0.01 -0.04 7.69 7.57 2i2hA16 ALA 18 H -0.00 0.18 0.12 -0.55 8.40 8.16 2i2hA16 ALA 18 HA 0.06 0.08 0.23 -0.75 4.34 3.96 2i2hA16 ALA 18 HB3 0.01 -0.01 -0.08 -0.04 1.41 1.30