============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 1 rings ring int. center anis. iso. PHE 8 1.000 31.162 18.392 117.789 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2xh5C1 GLY 3 HA2 0.00 -0.03 0.15 -0.51 4.01 3.62 2xh5C1 GLY 3 HA3 0.00 -0.14 0.20 -0.51 4.01 3.56 2xh5C1 ARG 4 H 0.00 0.01 0.04 -0.55 8.46 7.95 2xh5C1 ARG 4 HA 0.00 -0.02 0.39 -0.75 4.34 3.95 2xh5C1 ARG 4 HB2 0.00 -0.07 0.09 -0.04 1.90 1.88 2xh5C1 ARG 4 HB3 0.00 0.02 -0.16 -0.04 1.80 1.62 2xh5C1 ARG 4 HG2 0.01 0.22 -0.23 -0.04 1.67 1.63 2xh5C1 ARG 4 HG3 0.01 -0.10 -0.01 -0.04 1.67 1.53 2xh5C1 ARG 4 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 2xh5C1 ARG 4 HD3 0.01 0.14 0.07 -0.04 3.22 3.39 2xh5C1 PRO 5 HA 0.00 0.03 0.28 -0.51 4.44 4.25 2xh5C1 PRO 5 HB2 0.01 0.12 -0.05 -0.04 2.28 2.32 2xh5C1 PRO 5 HB3 0.00 -0.01 0.08 -0.04 2.02 2.05 2xh5C1 PRO 5 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 2xh5C1 PRO 5 HG3 0.00 0.02 0.04 -0.04 2.03 2.05 2xh5C1 PRO 5 HD2 0.00 0.08 0.17 -0.04 3.68 3.90 2xh5C1 PRO 5 HD3 0.00 0.07 0.16 -0.04 3.65 3.84 2xh5C1 ARG 6 H 0.01 0.05 0.14 -0.55 8.46 8.11 2xh5C1 ARG 6 HA 0.01 0.06 0.52 -0.75 4.34 4.17 2xh5C1 ARG 6 HB2 0.01 -0.01 0.14 -0.04 1.90 2.00 2xh5C1 ARG 6 HB3 0.01 -0.04 0.11 -0.04 1.80 1.83 2xh5C1 ARG 6 HG2 0.01 0.21 -0.11 -0.04 1.67 1.74 2xh5C1 ARG 6 HG3 0.01 -0.02 0.07 -0.04 1.67 1.69 2xh5C1 ARG 6 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 2xh5C1 ARG 6 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.14 2xh5C1 THR 7 H 0.01 0.09 0.19 -0.55 8.28 8.03 2xh5C1 THR 7 HA 0.02 0.13 0.54 -0.75 4.39 4.33 2xh5C1 THR 7 HB 0.03 -0.03 0.02 -0.04 4.32 4.30 2xh5C1 THR 7 HG23 0.02 0.03 0.01 -0.04 1.22 1.24 2xh5C1 THR 8 H 0.05 0.21 0.13 -0.55 8.28 8.11 2xh5C1 THR 8 HA 0.03 0.14 0.89 -0.75 4.39 4.69 2xh5C1 THR 8 HB 0.06 -0.02 0.02 -0.04 4.32 4.33 2xh5C1 THR 8 HG23 0.04 0.05 -0.03 -0.04 1.22 1.23 2xh5C1 SER 9 H 0.03 0.13 0.13 -0.55 8.46 8.19 2xh5C1 SER 9 HA 0.03 0.04 0.57 -0.75 4.49 4.38 2xh5C1 SER 9 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.99 2xh5C1 SER 9 HB3 -0.06 0.09 0.07 -0.04 3.93 3.98 2xh5C1 PHE 10 H -0.11 0.15 0.23 -0.55 8.34 8.05 2xh5C1 PHE 10 HA 0.00 0.19 0.66 -0.75 4.62 4.71 2xh5C1 PHE 10 HB2 0.00 -0.04 0.07 -0.04 3.15 3.15 2xh5C1 PHE 10 HB3 0.00 0.08 -0.04 -0.04 3.06 3.05 2xh5C1 PHE 10 HD2 0.00 -0.01 -0.10 -0.04 7.28 7.13 2xh5C1 PHE 10 HE2 0.00 -0.03 -0.02 -0.04 7.38 7.29 2xh5C1 PHE 10 HZ 0.00 0.01 -0.02 -0.04 7.32 7.27 2xh5C1 ALA 11 H 0.17 0.28 0.04 -0.55 8.40 8.34 2xh5C1 ALA 11 HA -0.23 0.03 0.26 -0.75 4.34 3.64 2xh5C1 ALA 11 HB3 -0.07 0.05 0.09 -0.04 1.41 1.43 2xh5C1 GLU 12 H 0.22 0.12 0.00 -0.55 8.60 8.39 2xh5C1 GLU 12 HA 0.13 0.11 0.24 -0.75 4.29 4.01 2xh5C1 GLU 12 HB2 0.13 -0.00 0.10 -0.04 2.09 2.28 2xh5C1 GLU 12 HB3 0.07 0.04 0.07 -0.04 1.99 2.13 2xh5C1 GLU 12 HG2 0.06 0.03 0.02 -0.04 2.34 2.41 2xh5C1 GLU 12 HG3 0.14 -0.02 0.01 -0.04 2.34 2.43