============================================================================= 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 -3.475 -1.002 6.227 -99.200 -91.000 PHE 8 1.000 -2.342 -0.884 -4.337 -99.200 -91.000 PHE 11 1.000 1.004 -4.575 2.727 -99.200 -91.000 PHE 15 1.000 7.024 -6.754 -1.127 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2i2hA2 SER 1 HA -0.01 -0.00 0.15 -0.75 4.49 3.87 2i2hA2 SER 1 HB2 -0.02 -0.01 0.06 -0.04 3.95 3.95 2i2hA2 SER 1 HB3 -0.02 -0.03 0.10 -0.04 3.93 3.95 2i2hA2 GLY 2 H -0.02 0.20 0.06 -0.55 8.43 8.12 2i2hA2 GLY 2 HA2 -0.01 0.19 0.81 -0.51 4.01 4.49 2i2hA2 GLY 2 HA3 -0.03 -0.07 0.32 -0.51 4.01 3.72 2i2hA2 THR 3 H -0.01 -0.01 0.17 -0.55 8.28 7.89 2i2hA2 THR 3 HA 0.00 0.32 0.94 -0.75 4.39 4.90 2i2hA2 THR 3 HB 0.05 -0.24 0.15 -0.04 4.32 4.24 2i2hA2 THR 3 HG23 0.02 0.04 0.05 -0.04 1.22 1.30 2i2hA2 LEU 4 H 0.03 0.06 0.19 -0.55 8.37 8.11 2i2hA2 LEU 4 HA 0.05 -0.01 0.33 -0.75 4.35 3.98 2i2hA2 LEU 4 HB2 -0.04 -0.03 -0.65 -0.04 1.64 0.88 2i2hA2 LEU 4 HB3 -0.03 0.16 0.18 -0.04 1.64 1.91 2i2hA2 LEU 4 HG -0.03 -0.10 0.09 -0.04 1.64 1.56 2i2hA2 LEU 4 HD13 -0.14 0.01 -0.04 -0.04 0.93 0.72 2i2hA2 LEU 4 HD23 -0.10 0.02 -0.00 -0.04 0.89 0.77 2i2hA2 SER 5 H 0.08 -0.01 -0.69 -0.55 8.46 7.29 2i2hA2 SER 5 HA 0.19 0.17 0.35 -0.75 4.49 4.45 2i2hA2 SER 5 HB2 0.08 -0.08 0.11 -0.04 3.95 4.02 2i2hA2 SER 5 HB3 0.09 0.05 0.04 -0.04 3.93 4.07 2i2hA2 THR 6 H 0.11 0.11 0.00 -0.55 8.28 7.96 2i2hA2 THR 6 HA 0.06 0.11 0.37 -0.75 4.39 4.18 2i2hA2 THR 6 HB 0.04 0.08 0.01 -0.04 4.32 4.41 2i2hA2 THR 6 HG23 0.03 0.04 0.05 -0.04 1.22 1.30 2i2hA2 PHE 7 H 0.28 0.04 -0.18 -0.55 8.34 7.93 2i2hA2 PHE 7 HA 0.09 0.04 0.33 -0.75 4.62 4.33 2i2hA2 PHE 7 HB2 0.03 -0.16 0.06 -0.04 3.15 3.04 2i2hA2 PHE 7 HB3 -0.02 0.13 -0.04 -0.04 3.06 3.09 2i2hA2 PHE 7 HD2 -0.04 -0.03 0.02 -0.04 7.28 7.20 2i2hA2 PHE 7 HE2 0.06 0.03 0.01 -0.04 7.38 7.44 2i2hA2 PHE 7 HZ 0.04 0.04 0.00 -0.04 7.32 7.37 2i2hA2 PHE 8 H 0.33 0.38 -0.57 -0.55 8.34 7.93 2i2hA2 PHE 8 HA 0.12 -0.03 0.48 -0.75 4.62 4.43 2i2hA2 PHE 8 HB2 0.04 -0.01 0.18 -0.04 3.15 3.32 2i2hA2 PHE 8 HB3 0.06 0.25 0.33 -0.04 3.06 3.65 2i2hA2 PHE 8 HD2 0.06 -0.01 0.05 -0.04 7.28 7.33 2i2hA2 PHE 8 HE2 0.05 -0.00 -0.00 -0.04 7.38 7.38 2i2hA2 PHE 8 HZ 0.03 0.01 -0.00 -0.04 7.32 7.31 2i2hA2 ARG 9 H 0.09 0.56 0.04 -0.55 8.46 8.59 2i2hA2 ARG 9 HA -0.31 0.02 0.48 -0.75 4.34 3.78 2i2hA2 ARG 9 HB2 -0.01 0.05 0.26 -0.04 1.90 2.16 2i2hA2 ARG 9 HB3 -0.05 -0.04 0.06 -0.04 1.80 1.73 2i2hA2 ARG 9 HG2 -0.01 -0.01 0.01 -0.04 1.67 1.62 2i2hA2 ARG 9 HG3 0.07 -0.04 -0.18 -0.04 1.67 1.48 2i2hA2 ARG 9 HD2 0.00 -0.01 -0.01 -0.04 3.22 3.16 2i2hA2 ARG 9 HD3 -0.01 0.02 -0.00 -0.04 3.22 3.18 2i2hA2 LEU 10 H 0.00 0.55 -0.04 -0.55 8.37 8.34 2i2hA2 LEU 10 HA -0.04 0.03 0.42 -0.75 4.35 4.01 2i2hA2 LEU 10 HB2 -0.08 -0.04 0.05 -0.04 1.64 1.53 2i2hA2 LEU 10 HB3 -0.05 0.07 0.10 -0.04 1.64 1.72 2i2hA2 LEU 10 HG -0.03 0.03 -0.25 -0.04 1.64 1.34 2i2hA2 LEU 10 HD13 -0.07 -0.01 0.05 -0.04 0.93 0.86 2i2hA2 LEU 10 HD23 -0.17 -0.01 -0.03 -0.04 0.89 0.65 2i2hA2 PHE 11 H 0.25 0.51 -0.21 -0.55 8.34 8.33 2i2hA2 PHE 11 HA 0.05 0.01 0.44 -0.75 4.62 4.37 2i2hA2 PHE 11 HB2 0.16 0.32 0.29 -0.04 3.15 3.87 2i2hA2 PHE 11 HB3 0.16 0.01 0.05 -0.04 3.06 3.25 2i2hA2 PHE 11 HD2 0.18 0.00 -0.01 -0.04 7.28 7.42 2i2hA2 PHE 11 HE2 0.19 -0.01 -0.01 -0.04 7.38 7.51 2i2hA2 PHE 11 HZ 0.12 -0.00 -0.01 -0.04 7.32 7.39 2i2hA2 ASN 12 H -0.02 0.60 -0.05 -0.55 8.53 8.52 2i2hA2 ASN 12 HA 0.07 0.02 0.42 -0.75 4.76 4.51 2i2hA2 ASN 12 HB2 -0.50 0.30 0.28 -0.04 2.88 2.93 2i2hA2 ASN 12 HB3 -0.19 -0.01 0.02 -0.04 2.79 2.56 2i2hA2 ASN 12 HD21 -0.28 -0.01 0.01 -0.04 7.03 6.71 2i2hA2 ASN 12 HD22 0.15 -0.02 0.01 -0.04 7.74 7.83 2i2hA2 ARG 13 H -0.07 0.57 -0.10 -0.55 8.46 8.31 2i2hA2 ARG 13 HA -0.03 0.02 0.38 -0.75 4.34 3.96 2i2hA2 ARG 13 HB2 -0.05 0.33 0.25 -0.04 1.90 2.38 2i2hA2 ARG 13 HB3 -0.04 -0.03 -0.02 -0.04 1.80 1.66 2i2hA2 ARG 13 HG2 -0.03 -0.03 0.02 -0.04 1.67 1.58 2i2hA2 ARG 13 HG3 -0.05 -0.03 0.05 -0.04 1.67 1.60 2i2hA2 ARG 13 HD2 -0.07 -0.03 0.04 -0.04 3.22 3.12 2i2hA2 ARG 13 HD3 -0.05 0.01 -0.07 -0.04 3.22 3.06 2i2hA2 SER 14 H -0.04 0.55 -0.26 -0.55 8.46 8.16 2i2hA2 SER 14 HA -0.07 -0.02 0.43 -0.75 4.49 4.07 2i2hA2 SER 14 HB2 -0.18 -0.08 0.08 -0.04 3.95 3.72 2i2hA2 SER 14 HB3 -0.12 0.16 0.21 -0.04 3.93 4.14 2i2hA2 PHE 15 H 0.06 0.62 -0.09 -0.55 8.34 8.38 2i2hA2 PHE 15 HA -0.08 -0.05 0.37 -0.75 4.62 4.11 2i2hA2 PHE 15 HB2 -0.07 0.25 0.21 -0.04 3.15 3.49 2i2hA2 PHE 15 HB3 -0.02 0.02 -0.01 -0.04 3.06 3.01 2i2hA2 PHE 15 HD2 -0.04 0.03 0.03 -0.04 7.28 7.26 2i2hA2 PHE 15 HE2 0.00 -0.02 -0.00 -0.04 7.38 7.32 2i2hA2 PHE 15 HZ 0.00 -0.02 -0.00 -0.04 7.32 7.26 2i2hA2 THR 16 H 0.09 0.46 -0.38 -0.55 8.28 7.91 2i2hA2 THR 16 HA 0.07 -0.03 0.36 -0.75 4.39 4.03 2i2hA2 THR 16 HB 0.01 0.17 0.13 -0.04 4.32 4.60 2i2hA2 THR 16 HG23 0.01 -0.04 0.02 -0.04 1.22 1.17 2i2hA2 GLN 17 H 0.01 0.28 -0.64 -0.55 8.47 7.57 2i2hA2 GLN 17 HA 0.00 0.11 0.81 -0.75 4.36 4.53 2i2hA2 GLN 17 HB2 -0.02 -0.00 0.03 -0.04 2.15 2.12 2i2hA2 GLN 17 HB3 -0.04 -0.04 0.25 -0.04 2.02 2.15 2i2hA2 GLN 17 HG2 -0.03 -0.05 -0.01 -0.04 2.40 2.26 2i2hA2 GLN 17 HG3 -0.02 0.02 -0.14 -0.04 2.39 2.21 2i2hA2 GLN 17 HE21 -0.01 0.02 0.01 -0.04 6.97 6.95 2i2hA2 GLN 17 HE22 -0.01 -0.04 0.00 -0.04 7.69 7.60 2i2hA2 ALA 18 H -0.06 0.29 0.13 -0.55 8.40 8.22 2i2hA2 ALA 18 HA -0.05 0.17 0.44 -0.75 4.34 4.16 2i2hA2 ALA 18 HB3 -0.05 0.01 -0.05 -0.04 1.41 1.27