============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 0 rings ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hr5R1 ALA 7 HA 0.00 -0.02 0.09 -0.75 4.34 3.66 3hr5R1 ALA 7 HB3 0.00 -0.01 0.05 -0.04 1.41 1.40 3hr5R1 GLN 8 H 0.00 0.20 0.07 -0.55 8.47 8.19 3hr5R1 GLN 8 HA 0.00 0.03 0.59 -0.75 4.36 4.22 3hr5R1 GLN 8 HB2 0.00 -0.02 0.12 -0.04 2.15 2.20 3hr5R1 GLN 8 HB3 0.00 0.04 -0.02 -0.04 2.02 2.00 3hr5R1 GLN 8 HG2 0.00 0.00 -0.01 -0.04 2.40 2.35 3hr5R1 GLN 8 HG3 0.00 -0.01 0.03 -0.04 2.39 2.37 3hr5R1 GLN 8 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 3hr5R1 GLN 8 HE22 0.00 0.00 -0.02 -0.04 7.69 7.63 3hr5R1 SER 9 H 0.00 0.10 0.15 -0.55 8.46 8.16 3hr5R1 SER 9 HA 0.00 0.11 0.59 -0.75 4.49 4.44 3hr5R1 SER 9 HB2 0.00 0.05 0.04 -0.04 3.95 4.00 3hr5R1 SER 9 HB3 0.00 0.02 0.05 -0.04 3.93 3.96 3hr5R1 GLN 10 H 0.00 0.11 0.15 -0.55 8.47 8.18 3hr5R1 GLN 10 HA 0.00 0.03 0.60 -0.75 4.36 4.23 3hr5R1 GLN 10 HB2 0.00 0.02 0.14 -0.04 2.15 2.27 3hr5R1 GLN 10 HB3 0.00 -0.03 0.16 -0.04 2.02 2.11 3hr5R1 GLN 10 HG2 0.00 0.00 -0.16 -0.04 2.40 2.20 3hr5R1 GLN 10 HG3 0.00 -0.05 0.09 -0.04 2.39 2.39 3hr5R1 GLN 10 HE21 0.00 -0.17 -0.14 -0.04 6.97 6.62 3hr5R1 GLN 10 HE22 0.00 0.61 0.11 -0.04 7.69 8.37 3hr5R1 ARG 11 H 0.00 0.14 0.18 -0.55 8.46 8.23 3hr5R1 ARG 11 HA 0.00 0.18 0.78 -0.75 4.34 4.55 3hr5R1 ARG 11 HB2 0.00 -0.00 0.08 -0.04 1.90 1.94 3hr5R1 ARG 11 HB3 0.00 -0.03 0.18 -0.04 1.80 1.91 3hr5R1 ARG 11 HG2 0.00 0.14 -0.39 -0.04 1.67 1.38 3hr5R1 ARG 11 HG3 0.00 -0.03 -0.03 -0.04 1.67 1.57 3hr5R1 ARG 11 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 3hr5R1 ARG 11 HD3 0.00 -0.04 0.01 -0.04 3.22 3.15 3hr5R1 ALA 12 H 0.00 0.16 -0.00 -0.55 8.40 8.01 3hr5R1 ALA 12 HA 0.00 0.16 0.55 -0.75 4.34 4.29 3hr5R1 ALA 12 HB3 0.00 0.02 0.03 -0.04 1.41 1.41 3hr5R1 PRO 13 HA 0.00 0.04 0.38 -0.51 4.44 4.35 3hr5R1 PRO 13 HB2 0.00 -0.09 0.01 -0.04 2.28 2.15 3hr5R1 PRO 13 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 3hr5R1 PRO 13 HG2 0.00 0.14 0.00 -0.04 2.03 2.13 3hr5R1 PRO 13 HG3 0.00 0.04 0.05 -0.04 2.03 2.08 3hr5R1 PRO 13 HD2 0.00 0.12 0.21 -0.04 3.68 3.96 3hr5R1 PRO 13 HD3 0.00 0.13 0.10 -0.04 3.65 3.84 3hr5R1 ASP 14 H 0.00 0.08 0.15 -0.55 8.40 8.08 3hr5R1 ASP 14 HA 0.00 0.17 0.64 -0.75 4.63 4.68 3hr5R1 ASP 14 HB2 0.00 -0.04 0.07 -0.04 2.71 2.69 3hr5R1 ASP 14 HB3 0.00 0.02 0.04 -0.04 2.70 2.72 3hr5R1 ARG 15 H 0.00 -0.00 -0.12 -0.55 8.46 7.78 3hr5R1 ARG 15 HA 0.00 0.16 0.30 -0.75 4.34 4.04 3hr5R1 ARG 15 HB2 0.00 -0.05 0.06 -0.04 1.90 1.87 3hr5R1 ARG 15 HB3 0.00 0.04 0.03 -0.04 1.80 1.83 3hr5R1 ARG 15 HG2 0.00 0.03 0.01 -0.04 1.67 1.68 3hr5R1 ARG 15 HG3 0.00 -0.01 -0.03 -0.04 1.67 1.59 3hr5R1 ARG 15 HD2 0.00 -0.03 0.01 -0.04 3.22 3.17 3hr5R1 ARG 15 HD3 0.00 0.02 0.01 -0.04 3.22 3.20