============================================================================= 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 -4.151 -0.161 6.409 -99.200 -91.000 PHE 8 1.000 -2.712 -2.528 -3.633 -99.200 -91.000 PHE 11 1.000 1.914 -5.222 0.619 -99.200 -91.000 PHE 15 1.000 6.323 -6.439 -0.418 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA4 SER 1 HA -0.00 -0.02 0.13 -0.75 4.49 3.84 2i2hA4 SER 1 HB2 -0.00 0.01 0.10 -0.04 3.95 4.02 2i2hA4 SER 1 HB3 -0.00 0.02 0.06 -0.04 3.93 3.96 2i2hA4 GLY 2 H -0.00 0.18 -0.06 -0.55 8.43 8.00 2i2hA4 GLY 2 HA2 0.02 0.04 0.42 -0.51 4.01 3.98 2i2hA4 GLY 2 HA3 0.02 0.07 0.47 -0.51 4.01 4.06 2i2hA4 THR 3 H 0.03 0.24 0.13 -0.55 8.28 8.12 2i2hA4 THR 3 HA -0.02 0.06 0.38 -0.75 4.39 4.06 2i2hA4 THR 3 HB 0.19 0.07 0.04 -0.04 4.32 4.58 2i2hA4 THR 3 HG23 0.03 0.03 0.09 -0.04 1.22 1.33 2i2hA4 LEU 4 H 0.09 0.03 -0.37 -0.55 8.37 7.58 2i2hA4 LEU 4 HA 0.22 0.08 0.40 -0.75 4.35 4.30 2i2hA4 LEU 4 HB2 0.07 0.02 0.07 -0.04 1.64 1.76 2i2hA4 LEU 4 HB3 0.05 -0.06 0.09 -0.04 1.64 1.67 2i2hA4 LEU 4 HG 0.11 0.00 -0.06 -0.04 1.64 1.65 2i2hA4 LEU 4 HD13 0.02 0.01 -0.01 -0.04 0.93 0.91 2i2hA4 LEU 4 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.69 2i2hA4 SER 5 H 0.06 0.04 -0.09 -0.55 8.46 7.93 2i2hA4 SER 5 HA 0.05 0.04 0.34 -0.75 4.49 4.16 2i2hA4 SER 5 HB2 0.02 0.03 0.02 -0.04 3.95 3.98 2i2hA4 SER 5 HB3 0.01 -0.02 0.11 -0.04 3.93 3.99 2i2hA4 THR 6 H 0.05 0.49 -0.14 -0.55 8.28 8.13 2i2hA4 THR 6 HA 0.04 0.03 0.37 -0.75 4.39 4.07 2i2hA4 THR 6 HB -0.15 0.01 0.02 -0.04 4.32 4.16 2i2hA4 THR 6 HG23 -0.03 0.00 0.00 -0.04 1.22 1.15 2i2hA4 PHE 7 H 0.06 0.51 0.00 -0.55 8.34 8.36 2i2hA4 PHE 7 HA 0.08 -0.04 0.38 -0.75 4.62 4.29 2i2hA4 PHE 7 HB2 0.07 0.25 0.29 -0.04 3.15 3.72 2i2hA4 PHE 7 HB3 0.06 -0.03 0.02 -0.04 3.06 3.08 2i2hA4 PHE 7 HD2 0.05 -0.00 0.02 -0.04 7.28 7.32 2i2hA4 PHE 7 HE2 0.03 -0.02 0.01 -0.04 7.38 7.37 2i2hA4 PHE 7 HZ 0.03 -0.00 0.01 -0.04 7.32 7.32 2i2hA4 PHE 8 H 0.36 0.59 -0.41 -0.55 8.34 8.34 2i2hA4 PHE 8 HA 0.12 -0.03 0.47 -0.75 4.62 4.42 2i2hA4 PHE 8 HB2 0.06 0.07 0.12 -0.04 3.15 3.36 2i2hA4 PHE 8 HB3 0.07 0.13 0.13 -0.04 3.06 3.34 2i2hA4 PHE 8 HD2 0.01 0.01 -0.08 -0.04 7.28 7.18 2i2hA4 PHE 8 HE2 -0.02 -0.00 -0.01 -0.04 7.38 7.30 2i2hA4 PHE 8 HZ -0.02 0.01 -0.01 -0.04 7.32 7.26 2i2hA4 ARG 9 H 0.24 0.61 0.05 -0.55 8.46 8.81 2i2hA4 ARG 9 HA 0.19 -0.01 0.47 -0.75 4.34 4.23 2i2hA4 ARG 9 HB2 0.12 0.08 0.19 -0.04 1.90 2.25 2i2hA4 ARG 9 HB3 0.08 -0.02 0.16 -0.04 1.80 1.98 2i2hA4 ARG 9 HG2 0.06 -0.02 -0.00 -0.04 1.67 1.66 2i2hA4 ARG 9 HG3 0.08 -0.04 0.04 -0.04 1.67 1.71 2i2hA4 ARG 9 HD2 0.12 -0.01 0.03 -0.04 3.22 3.32 2i2hA4 ARG 9 HD3 0.10 0.02 -0.01 -0.04 3.22 3.29 2i2hA4 LEU 10 H 0.14 0.57 -0.06 -0.55 8.37 8.48 2i2hA4 LEU 10 HA 0.06 0.02 0.43 -0.75 4.35 4.11 2i2hA4 LEU 10 HB2 0.06 -0.03 0.06 -0.04 1.64 1.68 2i2hA4 LEU 10 HB3 0.17 0.11 0.14 -0.04 1.64 2.02 2i2hA4 LEU 10 HG 0.07 -0.05 -0.03 -0.04 1.64 1.58 2i2hA4 LEU 10 HD13 0.04 -0.01 -0.01 -0.04 0.93 0.92 2i2hA4 LEU 10 HD23 0.20 0.00 -0.11 -0.04 0.89 0.95 2i2hA4 PHE 11 H 0.25 0.57 -0.12 -0.55 8.34 8.49 2i2hA4 PHE 11 HA 0.08 -0.00 0.41 -0.75 4.62 4.36 2i2hA4 PHE 11 HB2 -0.01 0.08 0.17 -0.04 3.15 3.34 2i2hA4 PHE 11 HB3 -0.26 0.07 0.21 -0.04 3.06 3.03 2i2hA4 PHE 11 HD2 -0.17 0.01 -0.09 -0.04 7.28 6.99 2i2hA4 PHE 11 HE2 -0.23 -0.01 -0.02 -0.04 7.38 7.07 2i2hA4 PHE 11 HZ -0.20 -0.00 -0.01 -0.04 7.32 7.07 2i2hA4 ASN 12 H 0.10 0.61 -0.11 -0.55 8.53 8.59 2i2hA4 ASN 12 HA 0.03 0.02 0.41 -0.75 4.76 4.47 2i2hA4 ASN 12 HB2 0.04 0.02 0.15 -0.04 2.88 3.05 2i2hA4 ASN 12 HB3 0.11 0.08 0.20 -0.04 2.79 3.14 2i2hA4 ASN 12 HD21 0.05 -0.01 0.05 -0.04 7.03 7.08 2i2hA4 ASN 12 HD22 0.07 -0.01 -0.02 -0.04 7.74 7.74 2i2hA4 ARG 13 H 0.06 0.58 -0.09 -0.55 8.46 8.46 2i2hA4 ARG 13 HA 0.03 0.00 0.38 -0.75 4.34 4.00 2i2hA4 ARG 13 HB2 0.05 0.20 0.21 -0.04 1.90 2.32 2i2hA4 ARG 13 HB3 0.02 0.02 0.15 -0.04 1.80 1.95 2i2hA4 ARG 13 HG2 0.01 -0.02 0.00 -0.04 1.67 1.62 2i2hA4 ARG 13 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 2i2hA4 ARG 13 HD2 0.02 -0.02 -0.02 -0.04 3.22 3.16 2i2hA4 ARG 13 HD3 0.01 0.00 -0.02 -0.04 3.22 3.17 2i2hA4 SER 14 H -0.01 0.65 -0.15 -0.55 8.46 8.40 2i2hA4 SER 14 HA -0.08 -0.04 0.45 -0.75 4.49 4.07 2i2hA4 SER 14 HB2 -0.09 0.28 0.24 -0.04 3.95 4.34 2i2hA4 SER 14 HB3 -0.22 -0.02 0.00 -0.04 3.93 3.66 2i2hA4 PHE 15 H -0.03 0.53 -0.16 -0.55 8.34 8.12 2i2hA4 PHE 15 HA -0.18 0.05 0.46 -0.75 4.62 4.19 2i2hA4 PHE 15 HB2 -0.38 0.28 0.25 -0.04 3.15 3.26 2i2hA4 PHE 15 HB3 -0.15 -0.05 -0.01 -0.04 3.06 2.81 2i2hA4 PHE 15 HD2 -0.81 0.06 0.05 -0.04 7.28 6.54 2i2hA4 PHE 15 HE2 -0.27 -0.04 0.01 -0.04 7.38 7.03 2i2hA4 PHE 15 HZ -0.03 -0.04 0.00 -0.04 7.32 7.21 2i2hA4 THR 16 H 0.04 0.43 -0.31 -0.55 8.28 7.90 2i2hA4 THR 16 HA 0.05 0.05 0.60 -0.75 4.39 4.33 2i2hA4 THR 16 HB 0.03 0.00 0.08 -0.04 4.32 4.39 2i2hA4 THR 16 HG23 0.03 -0.04 0.01 -0.04 1.22 1.18 2i2hA4 GLN 17 H -0.02 0.46 -0.11 -0.55 8.47 8.24 2i2hA4 GLN 17 HA -0.01 -0.03 0.48 -0.75 4.36 4.05 2i2hA4 GLN 17 HB2 -0.02 0.03 0.13 -0.04 2.15 2.25 2i2hA4 GLN 17 HB3 -0.05 0.01 0.25 -0.04 2.02 2.18 2i2hA4 GLN 17 HG2 -0.04 -0.01 -0.24 -0.04 2.40 2.08 2i2hA4 GLN 17 HG3 -0.02 -0.05 0.01 -0.04 2.39 2.30 2i2hA4 GLN 17 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 2i2hA4 GLN 17 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.56 2i2hA4 ALA 18 H -0.08 0.40 -0.04 -0.55 8.40 8.13 2i2hA4 ALA 18 HA -0.05 0.19 0.65 -0.75 4.34 4.38 2i2hA4 ALA 18 HB3 -0.09 -0.01 0.03 -0.04 1.41 1.30