============================================================================= 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 ============================================================================= 2r9qY1 VAL 1017 HA 0.00 -0.04 0.23 -0.75 4.13 3.57 2r9qY1 VAL 1017 HB 0.00 -0.04 0.07 -0.04 2.12 2.10 2r9qY1 VAL 1017 HG13 0.00 0.02 -0.19 -0.04 0.97 0.75 2r9qY1 VAL 1017 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 2r9qY1 GLU 1018 H 0.00 0.07 0.08 -0.55 8.60 8.20 2r9qY1 GLU 1018 HA 0.00 0.06 0.61 -0.75 4.29 4.21 2r9qY1 GLU 1018 HB2 0.00 0.09 -0.04 -0.04 2.09 2.10 2r9qY1 GLU 1018 HB3 0.00 -0.01 0.10 -0.04 1.99 2.03 2r9qY1 GLU 1018 HG2 0.00 0.00 0.05 -0.04 2.34 2.35 2r9qY1 GLU 1018 HG3 0.00 -0.04 0.09 -0.04 2.34 2.35 2r9qY1 VAL 1019 H 0.00 0.09 0.07 -0.55 8.24 7.85 2r9qY1 VAL 1019 HA 0.00 0.22 0.71 -0.75 4.13 4.31 2r9qY1 VAL 1019 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2r9qY1 VAL 1019 HG13 0.00 -0.04 -0.06 -0.04 0.97 0.83 2r9qY1 VAL 1019 HG23 0.00 0.03 -0.05 -0.04 0.95 0.89 2r9qY1 PRO 1020 HA 0.00 0.11 0.39 -0.51 4.44 4.43 2r9qY1 PRO 1020 HB2 0.00 0.03 -0.03 -0.04 2.28 2.24 2r9qY1 PRO 1020 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2r9qY1 PRO 1020 HG2 0.00 0.04 0.07 -0.04 2.03 2.10 2r9qY1 PRO 1020 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2r9qY1 PRO 1020 HD2 0.00 0.07 0.17 -0.04 3.68 3.88 2r9qY1 PRO 1020 HD3 0.00 0.18 0.21 -0.04 3.65 4.01 2r9qY1 LEU 1021 H 0.00 0.02 -0.39 -0.55 8.37 7.45 2r9qY1 LEU 1021 HA 0.00 0.23 0.73 -0.75 4.35 4.55 2r9qY1 LEU 1021 HB2 0.00 -0.04 -0.00 -0.04 1.64 1.56 2r9qY1 LEU 1021 HB3 0.00 0.02 0.12 -0.04 1.64 1.73 2r9qY1 LEU 1021 HG 0.00 -0.07 -0.10 -0.04 1.64 1.43 2r9qY1 LEU 1021 HD13 0.00 -0.00 -0.02 -0.04 0.93 0.87 2r9qY1 LEU 1021 HD23 0.00 0.03 -0.06 -0.04 0.89 0.82 2r9qY1 ALA 1022 H 0.00 0.47 -0.33 -0.55 8.40 8.00 2r9qY1 ALA 1022 HA 0.00 -0.08 0.32 -0.75 4.34 3.83 2r9qY1 ALA 1022 HB3 0.00 -0.03 -0.01 -0.04 1.41 1.33 2r9qY1 GLY 1023 H 0.00 0.04 0.09 -0.55 8.43 8.02 2r9qY1 GLY 1023 HA2 0.00 0.18 0.75 -0.51 4.01 4.43 2r9qY1 GLY 1023 HA3 0.00 -0.06 0.41 -0.51 4.01 3.85 2r9qY1 ALA 1024 H 0.00 0.09 0.15 -0.55 8.40 8.09 2r9qY1 ALA 1024 HA 0.00 0.11 0.72 -0.75 4.34 4.42 2r9qY1 ALA 1024 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2r9qY1 VAL 1025 H 0.00 0.11 0.04 -0.55 8.24 7.85 2r9qY1 VAL 1025 HA 0.00 0.19 0.51 -0.75 4.13 4.08 2r9qY1 VAL 1025 HB 0.00 0.04 -0.08 -0.04 2.12 2.04 2r9qY1 VAL 1025 HG13 0.00 0.03 -0.14 -0.04 0.97 0.82 2r9qY1 VAL 1025 HG23 0.00 0.00 0.02 -0.04 0.95 0.93