============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. PHE 4 1.000 2.383 35.255 -8.074 -99.200 -91.000 PHE 6 1.000 1.034 34.376 -3.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1oaiB1 ASP 10 HA 0.00 -0.00 0.09 -0.75 4.63 3.97 1oaiB1 ASP 10 HB2 -0.01 -0.03 0.01 -0.04 2.71 2.64 1oaiB1 ASP 10 HB3 -0.01 0.03 0.08 -0.04 2.70 2.75 1oaiB1 SER 11 H 0.00 0.14 0.08 -0.55 8.46 8.14 1oaiB1 SER 11 HA -0.00 0.11 0.81 -0.75 4.49 4.64 1oaiB1 SER 11 HB2 0.01 -0.05 0.04 -0.04 3.95 3.90 1oaiB1 SER 11 HB3 0.00 -0.00 0.08 -0.04 3.93 3.97 1oaiB1 GLY 12 H 0.00 0.12 0.15 -0.55 8.43 8.15 1oaiB1 GLY 12 HA2 0.04 -0.03 0.27 -0.51 4.01 3.77 1oaiB1 GLY 12 HA3 0.04 0.14 0.65 -0.51 4.01 4.33 1oaiB1 PHE 13 H 0.15 0.08 0.14 -0.55 8.34 8.16 1oaiB1 PHE 13 HA -0.09 0.09 0.62 -0.75 4.62 4.49 1oaiB1 PHE 13 HB2 -0.08 -0.04 0.10 -0.04 3.15 3.09 1oaiB1 PHE 13 HB3 -0.09 -0.01 0.09 -0.04 3.06 3.01 1oaiB1 PHE 13 HD2 -0.30 -0.03 -0.15 -0.04 7.28 6.76 1oaiB1 PHE 13 HE2 -1.05 -0.04 -0.08 -0.04 7.38 6.16 1oaiB1 PHE 13 HZ -0.34 -0.04 -0.03 -0.04 7.32 6.87 1oaiB1 SER 14 H -0.76 0.25 0.21 -0.55 8.46 7.61 1oaiB1 SER 14 HA -0.07 0.09 0.58 -0.75 4.49 4.34 1oaiB1 SER 14 HB2 -0.03 -0.02 0.08 -0.04 3.95 3.94 1oaiB1 SER 14 HB3 -0.07 0.08 -0.17 -0.04 3.93 3.73 1oaiB1 PHE 15 H 0.24 0.12 0.11 -0.55 8.34 8.26 1oaiB1 PHE 15 HA -0.10 0.14 0.84 -0.75 4.62 4.75 1oaiB1 PHE 15 HB2 0.03 0.00 0.06 -0.04 3.15 3.20 1oaiB1 PHE 15 HB3 0.03 -0.03 -0.03 -0.04 3.06 2.99 1oaiB1 PHE 15 HD2 0.12 -0.00 0.00 -0.04 7.28 7.36 1oaiB1 PHE 15 HE2 0.15 0.01 -0.04 -0.04 7.38 7.46 1oaiB1 PHE 15 HZ 0.06 0.00 -0.04 -0.04 7.32 7.30 1oaiB1 GLY 16 H 0.11 0.06 0.13 -0.55 8.43 8.19 1oaiB1 GLY 16 HA2 0.04 -0.00 0.37 -0.51 4.01 3.90 1oaiB1 GLY 16 HA3 0.05 0.01 0.51 -0.51 4.01 4.07 1oaiB1 SER 17 H 0.01 0.08 0.12 -0.55 8.46 8.13 1oaiB1 SER 17 HA -0.02 0.16 0.13 -0.75 4.49 4.00 1oaiB1 SER 17 HB2 -0.01 0.03 0.12 -0.04 3.95 4.05 1oaiB1 SER 17 HB3 -0.00 -0.03 0.09 -0.04 3.93 3.95 1oaiB1 LYS 18 H 0.00 0.04 -0.41 -0.55 8.42 7.50 1oaiB1 LYS 18 HA -0.00 0.05 0.08 -0.75 4.32 3.69 1oaiB1 LYS 18 HB2 0.01 -0.06 0.02 -0.04 1.87 1.80 1oaiB1 LYS 18 HB3 0.00 0.09 0.00 -0.04 1.79 1.84 1oaiB1 LYS 18 HG2 -0.00 0.04 0.02 -0.04 1.46 1.48 1oaiB1 LYS 18 HG3 0.00 -0.02 0.01 -0.04 1.46 1.41 1oaiB1 LYS 18 HD2 0.01 0.03 0.00 -0.04 1.69 1.69 1oaiB1 LYS 18 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1oaiB1 LYS 18 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1oaiB1 LYS 18 HE3 0.01 -0.03 -0.00 -0.04 2.99 2.92