============================================================================= 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 10.578 6.636 4.189 -99.200 -91.000 HIS 6 0.900 12.848 16.379 3.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3jq5B1 ASP 1 HA 0.01 -0.04 0.20 -0.75 4.63 4.05 3jq5B1 ASP 1 HB2 0.02 0.00 0.08 -0.04 2.71 2.77 3jq5B1 ASP 1 HB3 0.02 -0.11 0.18 -0.04 2.70 2.76 3jq5B1 ALA 2 H 0.03 0.27 0.18 -0.55 8.40 8.33 3jq5B1 ALA 2 HA 0.02 0.11 0.39 -0.75 4.34 4.10 3jq5B1 ALA 2 HB3 0.06 -0.01 0.05 -0.04 1.41 1.47 3jq5B1 GLU 3 H 0.05 0.15 0.09 -0.55 8.60 8.34 3jq5B1 GLU 3 HA 0.05 0.18 0.65 -0.75 4.29 4.42 3jq5B1 GLU 3 HB2 0.03 -0.02 -0.00 -0.04 2.09 2.05 3jq5B1 GLU 3 HB3 0.04 -0.00 0.18 -0.04 1.99 2.16 3jq5B1 GLU 3 HG2 0.02 0.02 0.10 -0.04 2.34 2.43 3jq5B1 GLU 3 HG3 0.02 0.09 -0.13 -0.04 2.34 2.28 3jq5B1 PHE 4 H 0.20 0.04 0.00 -0.55 8.34 8.02 3jq5B1 PHE 4 HA 0.01 0.05 0.50 -0.75 4.62 4.43 3jq5B1 PHE 4 HB2 0.01 -0.04 0.10 -0.04 3.15 3.18 3jq5B1 PHE 4 HB3 0.02 0.08 -0.05 -0.04 3.06 3.07 3jq5B1 PHE 4 HD2 0.01 -0.06 0.07 -0.04 7.28 7.26 3jq5B1 PHE 4 HE2 0.01 -0.00 0.00 -0.04 7.38 7.35 3jq5B1 PHE 4 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 3jq5B1 ARG 5 H 0.31 0.12 0.12 -0.55 8.46 8.46 3jq5B1 ARG 5 HA 0.02 0.10 0.68 -0.75 4.34 4.39 3jq5B1 ARG 5 HB2 0.09 0.01 0.13 -0.04 1.90 2.09 3jq5B1 ARG 5 HB3 0.03 -0.01 0.17 -0.04 1.80 1.95 3jq5B1 ARG 5 HG2 0.02 -0.01 0.00 -0.04 1.67 1.63 3jq5B1 ARG 5 HG3 -0.02 -0.02 -0.04 -0.04 1.67 1.55 3jq5B1 ARG 5 HD2 0.04 0.02 -0.01 -0.04 3.22 3.23 3jq5B1 ARG 5 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 3jq5B1 HIS 6 H -0.01 0.33 0.28 -0.55 8.41 8.46 3jq5B1 HIS 6 HA -0.05 0.05 0.31 -0.75 4.63 4.19 3jq5B1 HIS 6 HB2 -0.09 0.09 -0.58 -0.04 3.26 2.65 3jq5B1 HIS 6 HB3 -0.13 0.08 0.21 -0.04 3.20 3.31 3jq5B1 HIS 6 HD2 -0.04 0.08 -0.01 -0.04 6.97 6.96 3jq5B1 HIS 6 HE1 -0.02 0.10 -0.00 -0.04 7.75 7.78 3jq5B1 ASP 7 H 0.71 0.06 0.15 -0.55 8.40 8.78 3jq5B1 ASP 7 HA -0.09 0.15 0.10 -0.75 4.63 4.03 3jq5B1 ASP 7 HB2 0.02 -0.01 0.07 -0.04 2.71 2.74 3jq5B1 ASP 7 HB3 -0.02 0.04 0.19 -0.04 2.70 2.87 3jq5B1 SER 8 H -0.98 0.05 0.10 -0.55 8.46 7.09 3jq5B1 SER 8 HA -1.07 0.03 0.14 -0.75 4.49 2.84 3jq5B1 SER 8 HB2 -0.36 0.05 -0.03 -0.04 3.95 3.56 3jq5B1 SER 8 HB3 -0.30 0.05 0.07 -0.04 3.93 3.71