============================================================================= 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 -4.133 -0.478 6.299 -99.200 -91.000 PHE 8 1.000 -2.130 -1.018 -4.337 -99.200 -91.000 PHE 11 1.000 1.753 -5.000 1.777 -99.200 -91.000 PHE 15 1.000 6.121 -6.555 -1.493 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA22 SER 1 HA -0.03 -0.03 0.12 -0.75 4.49 3.80 2i2hA22 SER 1 HB2 -0.02 0.02 0.07 -0.04 3.95 3.99 2i2hA22 SER 1 HB3 -0.01 0.01 0.06 -0.04 3.93 3.95 2i2hA22 GLY 2 H -0.02 0.27 0.02 -0.55 8.43 8.15 2i2hA22 GLY 2 HA2 -0.01 0.11 0.96 -0.51 4.01 4.55 2i2hA22 GLY 2 HA3 -0.00 0.05 0.35 -0.51 4.01 3.90 2i2hA22 THR 3 H -0.05 0.12 0.01 -0.55 8.28 7.82 2i2hA22 THR 3 HA -0.12 0.25 0.91 -0.75 4.39 4.68 2i2hA22 THR 3 HB -0.16 -0.10 0.13 -0.04 4.32 4.14 2i2hA22 THR 3 HG23 -0.44 0.02 -0.01 -0.04 1.22 0.74 2i2hA22 LEU 4 H -0.09 0.17 0.13 -0.55 8.37 8.04 2i2hA22 LEU 4 HA 0.00 0.09 0.34 -0.75 4.35 4.04 2i2hA22 LEU 4 HB2 -0.04 -0.06 0.18 -0.04 1.64 1.68 2i2hA22 LEU 4 HB3 -0.02 0.09 -0.00 -0.04 1.64 1.66 2i2hA22 LEU 4 HG -0.03 0.05 0.06 -0.04 1.64 1.68 2i2hA22 LEU 4 HD13 -0.10 -0.01 0.06 -0.04 0.93 0.84 2i2hA22 LEU 4 HD23 -0.04 0.02 0.03 -0.04 0.89 0.86 2i2hA22 SER 5 H 0.02 0.03 -0.23 -0.55 8.46 7.73 2i2hA22 SER 5 HA 0.12 0.09 0.33 -0.75 4.49 4.28 2i2hA22 SER 5 HB2 0.04 -0.10 0.05 -0.04 3.95 3.90 2i2hA22 SER 5 HB3 0.08 0.08 -0.04 -0.04 3.93 4.01 2i2hA22 THR 6 H 0.09 0.06 -0.27 -0.55 8.28 7.61 2i2hA22 THR 6 HA 0.13 0.03 0.36 -0.75 4.39 4.16 2i2hA22 THR 6 HB 0.21 0.03 0.03 -0.04 4.32 4.55 2i2hA22 THR 6 HG23 0.08 0.02 0.03 -0.04 1.22 1.31 2i2hA22 PHE 7 H 0.36 0.53 -0.04 -0.55 8.34 8.64 2i2hA22 PHE 7 HA 0.10 -0.02 0.35 -0.75 4.62 4.29 2i2hA22 PHE 7 HB2 0.07 0.12 0.08 -0.04 3.15 3.38 2i2hA22 PHE 7 HB3 0.09 0.01 -0.03 -0.04 3.06 3.09 2i2hA22 PHE 7 HD2 0.06 -0.03 -0.00 -0.04 7.28 7.26 2i2hA22 PHE 7 HE2 0.04 0.01 -0.01 -0.04 7.38 7.39 2i2hA22 PHE 7 HZ 0.04 0.01 -0.01 -0.04 7.32 7.33 2i2hA22 PHE 8 H 0.36 0.57 -0.41 -0.55 8.34 8.30 2i2hA22 PHE 8 HA 0.06 -0.02 0.47 -0.75 4.62 4.38 2i2hA22 PHE 8 HB2 0.02 -0.05 0.11 -0.04 3.15 3.19 2i2hA22 PHE 8 HB3 0.05 0.24 0.25 -0.04 3.06 3.56 2i2hA22 PHE 8 HD2 -0.02 0.01 -0.01 -0.04 7.28 7.22 2i2hA22 PHE 8 HE2 -0.02 0.00 -0.01 -0.04 7.38 7.30 2i2hA22 PHE 8 HZ -0.01 0.01 -0.01 -0.04 7.32 7.27 2i2hA22 ARG 9 H 0.17 0.60 0.06 -0.55 8.46 8.73 2i2hA22 ARG 9 HA -0.18 0.00 0.49 -0.75 4.34 3.89 2i2hA22 ARG 9 HB2 0.09 -0.01 0.12 -0.04 1.90 2.07 2i2hA22 ARG 9 HB3 0.07 0.05 0.26 -0.04 1.80 2.14 2i2hA22 ARG 9 HG2 0.03 -0.03 -0.00 -0.04 1.67 1.63 2i2hA22 ARG 9 HG3 0.00 -0.01 -0.16 -0.04 1.67 1.47 2i2hA22 ARG 9 HD2 -0.06 -0.04 0.14 -0.04 3.22 3.21 2i2hA22 ARG 9 HD3 0.01 0.00 0.04 -0.04 3.22 3.23 2i2hA22 LEU 10 H 0.06 0.57 0.00 -0.55 8.37 8.45 2i2hA22 LEU 10 HA -0.02 0.03 0.42 -0.75 4.35 4.02 2i2hA22 LEU 10 HB2 0.03 0.02 0.07 -0.04 1.64 1.73 2i2hA22 LEU 10 HB3 -0.04 0.05 -0.02 -0.04 1.64 1.58 2i2hA22 LEU 10 HG -0.02 -0.01 -0.00 -0.04 1.64 1.56 2i2hA22 LEU 10 HD13 -0.05 -0.01 0.06 -0.04 0.93 0.89 2i2hA22 LEU 10 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 2i2hA22 PHE 11 H 0.11 0.50 -0.24 -0.55 8.34 8.16 2i2hA22 PHE 11 HA -0.03 0.03 0.43 -0.75 4.62 4.29 2i2hA22 PHE 11 HB2 -0.05 0.29 0.22 -0.04 3.15 3.57 2i2hA22 PHE 11 HB3 -0.11 0.01 0.14 -0.04 3.06 3.06 2i2hA22 PHE 11 HD2 -0.14 0.00 -0.11 -0.04 7.28 7.00 2i2hA22 PHE 11 HE2 -0.17 -0.01 -0.02 -0.04 7.38 7.14 2i2hA22 PHE 11 HZ 0.07 -0.01 -0.01 -0.04 7.32 7.33 2i2hA22 ASN 12 H -0.15 0.63 -0.08 -0.55 8.53 8.39 2i2hA22 ASN 12 HA -0.02 0.01 0.44 -0.75 4.76 4.43 2i2hA22 ASN 12 HB2 -0.77 0.01 0.18 -0.04 2.88 2.25 2i2hA22 ASN 12 HB3 -0.39 0.08 0.25 -0.04 2.79 2.69 2i2hA22 ASN 12 HD21 -0.23 -0.00 0.00 -0.04 7.03 6.77 2i2hA22 ASN 12 HD22 -0.05 -0.03 -0.03 -0.04 7.74 7.59 2i2hA22 ARG 13 H -0.08 0.59 -0.09 -0.55 8.46 8.32 2i2hA22 ARG 13 HA -0.02 -0.00 0.40 -0.75 4.34 3.96 2i2hA22 ARG 13 HB2 -0.04 0.07 0.16 -0.04 1.90 2.05 2i2hA22 ARG 13 HB3 -0.04 0.04 0.14 -0.04 1.80 1.90 2i2hA22 ARG 13 HG2 -0.02 -0.03 -0.05 -0.04 1.67 1.53 2i2hA22 ARG 13 HG3 -0.02 -0.01 0.02 -0.04 1.67 1.62 2i2hA22 ARG 13 HD2 -0.02 0.00 0.02 -0.04 3.22 3.18 2i2hA22 ARG 13 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.13 2i2hA22 SER 14 H -0.05 0.50 -0.26 -0.55 8.46 8.11 2i2hA22 SER 14 HA -0.07 -0.04 0.45 -0.75 4.49 4.08 2i2hA22 SER 14 HB2 -0.15 -0.05 0.07 -0.04 3.95 3.79 2i2hA22 SER 14 HB3 -0.11 -0.03 0.15 -0.04 3.93 3.90 2i2hA22 PHE 15 H 0.11 0.41 -0.30 -0.55 8.34 8.01 2i2hA22 PHE 15 HA -0.09 0.07 0.41 -0.75 4.62 4.25 2i2hA22 PHE 15 HB2 -0.01 0.32 0.24 -0.04 3.15 3.67 2i2hA22 PHE 15 HB3 0.01 -0.02 0.03 -0.04 3.06 3.04 2i2hA22 PHE 15 HD2 -0.11 0.03 -0.05 -0.04 7.28 7.11 2i2hA22 PHE 15 HE2 0.09 -0.04 -0.02 -0.04 7.38 7.37 2i2hA22 PHE 15 HZ 0.09 -0.04 -0.01 -0.04 7.32 7.32 2i2hA22 THR 16 H 0.10 0.57 -0.10 -0.55 8.28 8.30 2i2hA22 THR 16 HA 0.06 -0.06 0.30 -0.75 4.39 3.93 2i2hA22 THR 16 HB 0.00 0.07 0.02 -0.04 4.32 4.37 2i2hA22 THR 16 HG23 0.01 -0.04 0.05 -0.04 1.22 1.20 2i2hA22 GLN 17 H -0.05 0.16 -1.03 -0.55 8.47 7.00 2i2hA22 GLN 17 HA -0.05 0.09 0.85 -0.75 4.36 4.50 2i2hA22 GLN 17 HB2 -0.07 0.02 0.17 -0.04 2.15 2.23 2i2hA22 GLN 17 HB3 -0.06 -0.08 0.03 -0.04 2.02 1.87 2i2hA22 GLN 17 HG2 -0.03 0.00 -0.14 -0.04 2.40 2.19 2i2hA22 GLN 17 HG3 -0.03 0.06 -0.16 -0.04 2.39 2.23 2i2hA22 GLN 17 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.93 2i2hA22 GLN 17 HE22 -0.03 -0.07 -0.02 -0.04 7.69 7.54 2i2hA22 ALA 18 H -0.13 0.40 0.14 -0.55 8.40 8.26 2i2hA22 ALA 18 HA -0.26 0.12 0.33 -0.75 4.34 3.78 2i2hA22 ALA 18 HB3 -0.11 0.04 -0.08 -0.04 1.41 1.21