============================================================================= 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 ============================================================================= 1j2xB1 SER 944 HA 0.00 0.05 0.20 -0.75 4.49 3.99 1j2xB1 SER 944 HB2 0.00 0.13 0.09 -0.04 3.95 4.13 1j2xB1 SER 944 HB3 0.00 -0.08 0.04 -0.04 3.93 3.85 1j2xB1 GLU 945 H 0.00 0.18 0.15 -0.55 8.60 8.38 1j2xB1 GLU 945 HA 0.00 0.15 0.55 -0.75 4.29 4.24 1j2xB1 GLU 945 HB2 0.00 0.06 0.13 -0.04 2.09 2.24 1j2xB1 GLU 945 HB3 0.00 -0.00 0.11 -0.04 1.99 2.05 1j2xB1 GLU 945 HG2 0.00 -0.03 -0.08 -0.04 2.34 2.19 1j2xB1 GLU 945 HG3 0.00 0.02 0.08 -0.04 2.34 2.41 1j2xB1 ALA 946 H 0.00 0.10 -0.04 -0.55 8.40 7.91 1j2xB1 ALA 946 HA 0.00 0.10 0.42 -0.75 4.34 4.11 1j2xB1 ALA 946 HB3 0.00 0.03 0.05 -0.04 1.41 1.46 1j2xB1 ASP 947 H 0.00 0.11 -0.40 -0.55 8.40 7.56 1j2xB1 ASP 947 HA 0.00 0.06 0.40 -0.75 4.63 4.34 1j2xB1 ASP 947 HB2 0.00 0.30 0.09 -0.04 2.71 3.06 1j2xB1 ASP 947 HB3 0.00 -0.00 0.01 -0.04 2.70 2.66 1j2xB1 GLU 948 H 0.00 0.35 -0.21 -0.55 8.60 8.19 1j2xB1 GLU 948 HA 0.00 0.05 0.45 -0.75 4.29 4.04 1j2xB1 GLU 948 HB2 0.00 0.07 0.19 -0.04 2.09 2.31 1j2xB1 GLU 948 HB3 0.00 -0.03 0.04 -0.04 1.99 1.97 1j2xB1 GLU 948 HG2 0.00 0.35 0.16 -0.04 2.34 2.80 1j2xB1 GLU 948 HG3 0.00 -0.04 0.04 -0.04 2.34 2.30 1j2xB1 MET 949 H 0.00 0.62 -0.07 -0.55 8.47 8.48 1j2xB1 MET 949 HA 0.00 0.02 0.42 -0.75 4.52 4.21 1j2xB1 MET 949 HB2 0.00 0.06 0.16 -0.04 2.15 2.34 1j2xB1 MET 949 HB3 0.00 -0.03 0.03 -0.04 2.03 2.00 1j2xB1 MET 949 HG2 0.00 -0.03 0.04 -0.04 2.63 2.60 1j2xB1 MET 949 HG3 0.00 0.18 0.11 -0.04 2.56 2.81 1j2xB1 MET 949 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1j2xB1 ALA 950 H 0.00 0.53 -0.27 -0.55 8.40 8.11 1j2xB1 ALA 950 HA 0.00 0.00 0.43 -0.75 4.34 4.03 1j2xB1 ALA 950 HB3 0.00 0.04 0.11 -0.04 1.41 1.52 1j2xB1 LYS 951 H 0.00 0.52 -0.12 -0.55 8.42 8.26 1j2xB1 LYS 951 HA 0.00 0.02 0.48 -0.75 4.32 4.07 1j2xB1 LYS 951 HB2 0.00 0.12 0.19 -0.04 1.87 2.14 1j2xB1 LYS 951 HB3 0.00 -0.04 0.03 -0.04 1.79 1.74 1j2xB1 LYS 951 HG2 0.00 -0.05 0.05 -0.04 1.46 1.42 1j2xB1 LYS 951 HG3 0.00 0.19 0.11 -0.04 1.46 1.72 1j2xB1 LYS 951 HD2 0.00 -0.02 0.01 -0.04 1.69 1.63 1j2xB1 LYS 951 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.60 1j2xB1 LYS 951 HE2 0.00 0.02 -0.15 -0.04 2.99 2.81 1j2xB1 LYS 951 HE3 0.00 0.02 0.05 -0.04 2.99 3.02 1j2xB1 ALA 952 H 0.00 0.59 -0.13 -0.55 8.40 8.32 1j2xB1 ALA 952 HA 0.00 0.01 0.42 -0.75 4.34 4.01 1j2xB1 ALA 952 HB3 0.00 0.02 0.11 -0.04 1.41 1.50 1j2xB1 LEU 953 H 0.00 0.55 -0.19 -0.55 8.37 8.19 1j2xB1 LEU 953 HA 0.00 0.03 0.50 -0.75 4.35 4.12 1j2xB1 LEU 953 HB2 0.00 0.04 0.12 -0.04 1.64 1.76 1j2xB1 LEU 953 HB3 0.00 0.08 0.20 -0.04 1.64 1.87 1j2xB1 LEU 953 HG 0.00 -0.00 -0.13 -0.04 1.64 1.47 1j2xB1 LEU 953 HD13 0.00 -0.02 0.03 -0.04 0.93 0.90 1j2xB1 LEU 953 HD23 0.00 -0.01 -0.01 -0.04 0.89 0.83 1j2xB1 GLU 954 H 0.00 0.71 0.02 -0.55 8.60 8.78 1j2xB1 GLU 954 HA 0.00 0.01 0.42 -0.75 4.29 3.97 1j2xB1 GLU 954 HB2 0.00 0.07 0.17 -0.04 2.09 2.30 1j2xB1 GLU 954 HB3 0.00 -0.04 0.06 -0.04 1.99 1.96 1j2xB1 GLU 954 HG2 0.00 -0.06 0.05 -0.04 2.34 2.29 1j2xB1 GLU 954 HG3 0.00 0.33 0.16 -0.04 2.34 2.79 1j2xB1 ALA 955 H 0.00 0.62 -0.23 -0.55 8.40 8.25 1j2xB1 ALA 955 HA 0.00 0.04 0.44 -0.75 4.34 4.07 1j2xB1 ALA 955 HB3 0.00 0.01 0.08 -0.04 1.41 1.45 1j2xB1 GLU 956 H 0.00 0.43 -0.33 -0.55 8.60 8.15 1j2xB1 GLU 956 HA 0.00 -0.11 0.50 -0.75 4.29 3.93 1j2xB1 GLU 956 HB2 0.00 0.04 0.18 -0.04 2.09 2.26 1j2xB1 GLU 956 HB3 0.00 0.18 0.27 -0.04 1.99 2.39 1j2xB1 GLU 956 HG2 0.00 0.01 -0.00 -0.04 2.34 2.30 1j2xB1 GLU 956 HG3 0.00 0.01 -0.21 -0.04 2.34 2.10 1j2xB1 LEU 957 H 0.00 0.45 -0.27 -0.55 8.37 8.01 1j2xB1 LEU 957 HA 0.00 0.02 0.47 -0.75 4.35 4.08 1j2xB1 LEU 957 HB2 0.00 0.20 0.14 -0.04 1.64 1.94 1j2xB1 LEU 957 HB3 0.00 -0.05 0.08 -0.04 1.64 1.63 1j2xB1 LEU 957 HG 0.00 0.20 0.02 -0.04 1.64 1.82 1j2xB1 LEU 957 HD13 0.00 -0.03 -0.01 -0.04 0.93 0.85 1j2xB1 LEU 957 HD23 0.00 -0.02 0.01 -0.04 0.89 0.84 1j2xB1 ASN 958 H 0.00 0.30 -0.66 -0.55 8.53 7.62 1j2xB1 ASN 958 HA 0.00 0.05 0.50 -0.75 4.76 4.56 1j2xB1 ASN 958 HB2 0.00 0.24 0.08 -0.04 2.88 3.16 1j2xB1 ASN 958 HB3 0.00 -0.06 0.16 -0.04 2.79 2.85 1j2xB1 ASN 958 HD21 0.00 -0.05 -0.02 -0.04 7.03 6.92 1j2xB1 ASN 958 HD22 0.00 -0.00 0.02 -0.04 7.74 7.72 1j2xB1 ASP 959 H 0.00 0.14 -1.03 -0.55 8.40 6.96 1j2xB1 ASP 959 HA 0.00 -0.00 0.27 -0.75 4.63 4.14 1j2xB1 ASP 959 HB2 0.00 0.23 0.26 -0.04 2.71 3.16 1j2xB1 ASP 959 HB3 0.00 -0.06 0.18 -0.04 2.70 2.79 1j2xB1 LEU 960 H 0.00 0.32 0.05 -0.55 8.37 8.19 1j2xB1 LEU 960 HA 0.00 0.18 0.63 -0.75 4.35 4.41 1j2xB1 LEU 960 HB2 0.00 0.22 -0.02 -0.04 1.64 1.80 1j2xB1 LEU 960 HB3 0.00 -0.09 0.21 -0.04 1.64 1.72 1j2xB1 LEU 960 HG 0.00 -0.07 0.06 -0.04 1.64 1.58 1j2xB1 LEU 960 HD13 0.00 0.02 -0.02 -0.04 0.93 0.88 1j2xB1 LEU 960 HD23 0.00 0.01 -0.05 -0.04 0.89 0.80 1j2xB1 MET 961 H 0.00 0.13 0.05 -0.55 8.47 8.10 1j2xB1 MET 961 HA 0.00 0.19 0.37 -0.75 4.52 4.33 1j2xB1 MET 961 HB2 0.00 0.02 0.07 -0.04 2.15 2.20 1j2xB1 MET 961 HB3 0.00 0.01 0.04 -0.04 2.03 2.05 1j2xB1 MET 961 HG2 0.00 -0.03 0.10 -0.04 2.63 2.66 1j2xB1 MET 961 HG3 0.00 0.02 0.05 -0.04 2.56 2.59 1j2xB1 MET 961 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07