============================================================================= 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 -3.289 -1.531 5.946 -99.200 -91.000 PHE 8 1.000 -2.942 -2.578 -3.640 -99.200 -91.000 PHE 11 1.000 1.399 -4.881 2.475 -99.200 -91.000 PHE 15 1.000 7.209 -5.664 -3.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA12 SER 1 HA 0.02 0.02 0.19 -0.75 4.49 3.96 2i2hA12 SER 1 HB2 0.01 -0.10 0.06 -0.04 3.95 3.88 2i2hA12 SER 1 HB3 0.01 -0.01 -0.14 -0.04 3.93 3.76 2i2hA12 GLY 2 H 0.01 0.13 0.05 -0.55 8.43 8.07 2i2hA12 GLY 2 HA2 0.01 -0.12 0.42 -0.51 4.01 3.82 2i2hA12 GLY 2 HA3 0.02 0.10 0.39 -0.51 4.01 4.01 2i2hA12 THR 3 H 0.01 0.02 0.13 -0.55 8.28 7.88 2i2hA12 THR 3 HA 0.09 0.29 0.84 -0.75 4.39 4.85 2i2hA12 THR 3 HB -0.04 -0.06 0.11 -0.04 4.32 4.29 2i2hA12 THR 3 HG23 -0.05 0.01 -0.02 -0.04 1.22 1.12 2i2hA12 LEU 4 H 0.00 0.05 0.14 -0.55 8.37 8.01 2i2hA12 LEU 4 HA 0.04 0.11 0.36 -0.75 4.35 4.11 2i2hA12 LEU 4 HB2 -0.01 0.00 0.19 -0.04 1.64 1.78 2i2hA12 LEU 4 HB3 0.01 -0.06 0.13 -0.04 1.64 1.69 2i2hA12 LEU 4 HG 0.07 0.03 -0.01 -0.04 1.64 1.69 2i2hA12 LEU 4 HD13 -0.03 0.01 0.03 -0.04 0.93 0.90 2i2hA12 LEU 4 HD23 -0.02 0.01 -0.01 -0.04 0.89 0.84 2i2hA12 SER 5 H 0.04 0.05 -0.12 -0.55 8.46 7.88 2i2hA12 SER 5 HA 0.06 0.08 0.31 -0.75 4.49 4.18 2i2hA12 SER 5 HB2 0.05 -0.05 0.02 -0.04 3.95 3.93 2i2hA12 SER 5 HB3 0.03 0.09 0.00 -0.04 3.93 4.01 2i2hA12 THR 6 H 0.10 0.09 -0.36 -0.55 8.28 7.56 2i2hA12 THR 6 HA 0.10 0.02 0.36 -0.75 4.39 4.12 2i2hA12 THR 6 HB 0.14 0.01 0.06 -0.04 4.32 4.48 2i2hA12 THR 6 HG23 0.07 0.04 0.08 -0.04 1.22 1.36 2i2hA12 PHE 7 H 0.32 0.67 0.00 -0.55 8.34 8.78 2i2hA12 PHE 7 HA 0.08 -0.04 0.37 -0.75 4.62 4.28 2i2hA12 PHE 7 HB2 0.04 0.28 0.16 -0.04 3.15 3.59 2i2hA12 PHE 7 HB3 0.01 0.01 0.02 -0.04 3.06 3.05 2i2hA12 PHE 7 HD2 -0.07 0.01 0.00 -0.04 7.28 7.18 2i2hA12 PHE 7 HE2 -0.01 0.01 -0.00 -0.04 7.38 7.33 2i2hA12 PHE 7 HZ 0.03 0.01 -0.00 -0.04 7.32 7.32 2i2hA12 PHE 8 H 0.34 0.59 -0.39 -0.55 8.34 8.33 2i2hA12 PHE 8 HA 0.09 -0.03 0.48 -0.75 4.62 4.40 2i2hA12 PHE 8 HB2 0.06 0.10 0.14 -0.04 3.15 3.40 2i2hA12 PHE 8 HB3 0.05 0.06 0.10 -0.04 3.06 3.23 2i2hA12 PHE 8 HD2 0.02 -0.00 -0.04 -0.04 7.28 7.21 2i2hA12 PHE 8 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.33 2i2hA12 PHE 8 HZ -0.01 0.01 -0.00 -0.04 7.32 7.27 2i2hA12 ARG 9 H 0.21 0.63 0.07 -0.55 8.46 8.82 2i2hA12 ARG 9 HA 0.16 -0.01 0.49 -0.75 4.34 4.23 2i2hA12 ARG 9 HB2 0.12 0.04 0.16 -0.04 1.90 2.18 2i2hA12 ARG 9 HB3 0.08 0.00 0.15 -0.04 1.80 2.00 2i2hA12 ARG 9 HG2 0.07 -0.03 0.04 -0.04 1.67 1.70 2i2hA12 ARG 9 HG3 0.08 -0.02 0.04 -0.04 1.67 1.73 2i2hA12 ARG 9 HD2 0.06 -0.02 -0.01 -0.04 3.22 3.21 2i2hA12 ARG 9 HD3 0.04 0.00 -0.03 -0.04 3.22 3.20 2i2hA12 LEU 10 H 0.06 0.60 -0.03 -0.55 8.37 8.45 2i2hA12 LEU 10 HA -0.00 0.03 0.45 -0.75 4.35 4.08 2i2hA12 LEU 10 HB2 -0.03 -0.01 0.06 -0.04 1.64 1.62 2i2hA12 LEU 10 HB3 -0.12 0.08 0.08 -0.04 1.64 1.63 2i2hA12 LEU 10 HG -0.07 -0.02 0.03 -0.04 1.64 1.53 2i2hA12 LEU 10 HD13 -0.03 -0.00 -0.00 -0.04 0.93 0.86 2i2hA12 LEU 10 HD23 -0.14 0.00 -0.03 -0.04 0.89 0.68 2i2hA12 PHE 11 H 0.10 0.55 -0.14 -0.55 8.34 8.30 2i2hA12 PHE 11 HA -0.12 0.02 0.43 -0.75 4.62 4.20 2i2hA12 PHE 11 HB2 -0.21 0.38 0.26 -0.04 3.15 3.54 2i2hA12 PHE 11 HB3 -0.33 0.00 0.06 -0.04 3.06 2.75 2i2hA12 PHE 11 HD2 -0.26 0.01 -0.02 -0.04 7.28 6.97 2i2hA12 PHE 11 HE2 -0.08 -0.01 -0.01 -0.04 7.38 7.24 2i2hA12 PHE 11 HZ -0.02 -0.01 -0.00 -0.04 7.32 7.24 2i2hA12 ASN 12 H 0.05 0.57 -0.13 -0.55 8.53 8.47 2i2hA12 ASN 12 HA 0.07 0.02 0.46 -0.75 4.76 4.55 2i2hA12 ASN 12 HB2 0.08 0.02 0.17 -0.04 2.88 3.11 2i2hA12 ASN 12 HB3 0.12 0.06 0.23 -0.04 2.79 3.17 2i2hA12 ASN 12 HD21 0.11 0.03 -0.08 -0.04 7.03 7.04 2i2hA12 ASN 12 HD22 0.11 -0.03 -0.07 -0.04 7.74 7.71 2i2hA12 ARG 13 H 0.06 0.58 -0.04 -0.55 8.46 8.50 2i2hA12 ARG 13 HA 0.04 0.00 0.38 -0.75 4.34 4.01 2i2hA12 ARG 13 HB2 0.04 0.29 0.24 -0.04 1.90 2.43 2i2hA12 ARG 13 HB3 0.00 0.00 0.08 -0.04 1.80 1.85 2i2hA12 ARG 13 HG2 0.01 -0.01 0.06 -0.04 1.67 1.68 2i2hA12 ARG 13 HG3 0.03 -0.03 0.04 -0.04 1.67 1.66 2i2hA12 ARG 13 HD2 0.01 -0.03 -0.02 -0.04 3.22 3.13 2i2hA12 ARG 13 HD3 -0.00 0.02 -0.06 -0.04 3.22 3.14 2i2hA12 SER 14 H -0.03 0.54 -0.21 -0.55 8.46 8.21 2i2hA12 SER 14 HA -0.06 0.05 0.38 -0.75 4.49 4.10 2i2hA12 SER 14 HB2 -0.10 0.01 0.15 -0.04 3.95 3.97 2i2hA12 SER 14 HB3 -0.18 0.06 0.17 -0.04 3.93 3.94 2i2hA12 PHE 15 H 0.04 0.52 -0.22 -0.55 8.34 8.12 2i2hA12 PHE 15 HA -0.14 -0.04 0.42 -0.75 4.62 4.11 2i2hA12 PHE 15 HB2 -0.18 -0.02 0.17 -0.04 3.15 3.08 2i2hA12 PHE 15 HB3 -0.08 0.12 0.28 -0.04 3.06 3.33 2i2hA12 PHE 15 HD2 -0.05 0.01 -0.02 -0.04 7.28 7.18 2i2hA12 PHE 15 HE2 -0.01 -0.03 -0.02 -0.04 7.38 7.27 2i2hA12 PHE 15 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.22 2i2hA12 THR 16 H 0.07 0.57 -0.19 -0.55 8.28 8.18 2i2hA12 THR 16 HA -0.28 -0.00 0.46 -0.75 4.39 3.80 2i2hA12 THR 16 HB 0.00 0.11 0.11 -0.04 4.32 4.51 2i2hA12 THR 16 HG23 -0.01 -0.03 0.04 -0.04 1.22 1.17 2i2hA12 GLN 17 H -0.09 0.31 -0.39 -0.55 8.47 7.75 2i2hA12 GLN 17 HA -0.08 0.05 0.74 -0.75 4.36 4.31 2i2hA12 GLN 17 HB2 -0.04 -0.09 0.04 -0.04 2.15 2.01 2i2hA12 GLN 17 HB3 -0.06 0.07 0.11 -0.04 2.02 2.10 2i2hA12 GLN 17 HG2 -0.05 0.19 -0.05 -0.04 2.40 2.45 2i2hA12 GLN 17 HG3 -0.05 -0.08 0.13 -0.04 2.39 2.36 2i2hA12 GLN 17 HE21 -0.03 -0.00 0.01 -0.04 6.97 6.91 2i2hA12 GLN 17 HE22 -0.02 -0.07 -0.01 -0.04 7.69 7.55 2i2hA12 ALA 18 H -0.17 0.27 -0.26 -0.55 8.40 7.70 2i2hA12 ALA 18 HA -0.13 -0.00 0.21 -0.75 4.34 3.66 2i2hA12 ALA 18 HB3 -0.13 -0.01 -0.15 -0.04 1.41 1.08