============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 10 0.840 -0.269 3.875 -3.148 -99.200 -91.000 HIS 14 0.900 0.541 -3.937 0.754 -99.200 -91.000 HIS 15 0.900 -6.918 -6.599 1.646 -99.200 -91.000 HIS 24 0.900 -0.091 1.493 0.365 -99.200 -91.000 TYR 35 0.840 2.048 -0.199 -14.873 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vy4A12 GLY 51 HA2 0.00 -0.15 0.13 -0.51 4.01 3.49 2vy4A12 GLY 51 HA3 -0.00 0.01 0.11 -0.51 4.01 3.63 2vy4A12 SER 52 H 0.00 -0.03 0.06 -0.55 8.46 7.94 2vy4A12 SER 52 HA -0.00 0.26 0.91 -0.75 4.49 4.90 2vy4A12 SER 52 HB2 -0.00 -0.08 0.12 -0.04 3.95 3.95 2vy4A12 SER 52 HB3 -0.00 0.00 -0.01 -0.04 3.93 3.88 2vy4A12 ASP 53 H 0.00 -0.06 0.06 -0.55 8.40 7.85 2vy4A12 ASP 53 HA -0.00 0.22 0.68 -0.75 4.63 4.78 2vy4A12 ASP 53 HB2 -0.00 0.09 -0.16 -0.04 2.71 2.60 2vy4A12 ASP 53 HB3 -0.00 -0.19 0.15 -0.04 2.70 2.62 2vy4A12 GLU 54 H 0.00 0.09 0.23 -0.55 8.60 8.38 2vy4A12 GLU 54 HA 0.00 0.30 0.89 -0.75 4.29 4.73 2vy4A12 GLU 54 HB2 0.00 -0.17 0.04 -0.04 2.09 1.92 2vy4A12 GLU 54 HB3 0.00 0.08 0.10 -0.04 1.99 2.14 2vy4A12 GLU 54 HG2 0.00 0.22 -0.45 -0.04 2.34 2.07 2vy4A12 GLU 54 HG3 0.00 -0.06 -0.12 -0.04 2.34 2.12 2vy4A12 VAL 55 H 0.01 0.28 0.16 -0.55 8.24 8.14 2vy4A12 VAL 55 HA 0.01 0.10 0.67 -0.75 4.13 4.16 2vy4A12 VAL 55 HB 0.05 0.04 -0.18 -0.04 2.12 1.99 2vy4A12 VAL 55 HG13 0.03 0.01 -0.21 -0.04 0.97 0.76 2vy4A12 VAL 55 HG23 0.01 0.02 -0.11 -0.04 0.95 0.83 2vy4A12 VAL 56 H 0.01 0.53 0.14 -0.55 8.24 8.37 2vy4A12 VAL 56 HA 0.01 0.17 0.87 -0.75 4.13 4.43 2vy4A12 VAL 56 HB -0.02 -0.02 -0.09 -0.04 2.12 1.95 2vy4A12 VAL 56 HG13 -0.05 -0.07 -0.18 -0.04 0.97 0.63 2vy4A12 VAL 56 HG23 -0.05 -0.03 -0.10 -0.04 0.95 0.73 2vy4A12 ILE 57 H -0.03 0.17 0.16 -0.55 8.25 8.00 2vy4A12 ILE 57 HA -0.25 0.58 1.21 -0.75 4.18 4.97 2vy4A12 ILE 57 HB -0.05 -0.04 -0.02 -0.04 1.89 1.74 2vy4A12 ILE 57 HG12 -0.52 0.12 0.11 -0.04 1.49 1.16 2vy4A12 ILE 57 HG13 -0.17 -0.07 -0.03 -0.04 1.21 0.90 2vy4A12 ILE 57 HG23 -0.02 -0.02 0.05 -0.04 0.93 0.91 2vy4A12 ILE 57 HD13 -0.10 -0.01 -0.21 -0.04 0.88 0.52 2vy4A12 CYS 58 H -0.27 0.36 0.27 -0.55 8.50 8.30 2vy4A12 CYS 58 HA -0.26 0.09 0.48 -0.75 4.58 4.14 2vy4A12 CYS 58 HB2 -0.99 -0.03 0.07 -0.04 2.97 1.98 2vy4A12 CYS 58 HB3 -1.13 0.02 0.13 -0.04 2.97 1.95 2vy4A12 PRO 59 HA 0.05 0.13 0.52 -0.51 4.44 4.63 2vy4A12 PRO 59 HB2 0.08 0.05 0.13 -0.04 2.28 2.50 2vy4A12 PRO 59 HB3 0.05 0.05 0.14 -0.04 2.02 2.22 2vy4A12 PRO 59 HG2 0.24 0.04 -0.02 -0.04 2.03 2.25 2vy4A12 PRO 59 HG3 0.10 0.04 0.09 -0.04 2.03 2.22 2vy4A12 PRO 59 HD2 0.20 0.03 0.20 -0.04 3.68 4.07 2vy4A12 PRO 59 HD3 0.01 0.22 0.29 -0.04 3.65 4.13 2vy4A12 TYR 60 H 0.38 -0.01 -0.61 -0.55 8.29 7.50 2vy4A12 TYR 60 HA 0.06 0.11 0.36 -0.75 4.56 4.34 2vy4A12 TYR 60 HB2 0.29 -0.05 -0.12 -0.04 3.06 3.15 2vy4A12 TYR 60 HB3 0.12 0.11 -0.04 -0.04 2.98 3.13 2vy4A12 TYR 60 HD2 0.05 -0.06 -0.05 -0.04 7.15 7.04 2vy4A12 TYR 60 HE2 0.03 -0.01 0.00 -0.04 6.85 6.84 2vy4A12 ASP 61 H 0.11 0.03 -0.63 -0.55 8.40 7.36 2vy4A12 ASP 61 HA 0.01 -0.04 0.25 -0.75 4.63 4.09 2vy4A12 ASP 61 HB2 -0.03 0.03 -0.18 -0.04 2.71 2.50 2vy4A12 ASP 61 HB3 -0.02 0.13 0.53 -0.04 2.70 3.29 2vy4A12 SER 62 H -0.01 0.19 0.07 -0.55 8.46 8.16 2vy4A12 SER 62 HA -0.08 0.04 0.36 -0.75 4.49 4.06 2vy4A12 SER 62 HB2 0.04 0.15 -0.56 -0.04 3.95 3.53 2vy4A12 SER 62 HB3 -0.22 -0.11 -0.16 -0.04 3.93 3.40 2vy4A12 ASN 63 H -0.12 0.19 0.06 -0.55 8.53 8.13 2vy4A12 ASN 63 HA -0.13 0.09 0.44 -0.75 4.76 4.41 2vy4A12 ASN 63 HB2 -0.04 0.01 0.19 -0.04 2.88 3.00 2vy4A12 ASN 63 HB3 0.08 0.02 0.20 -0.04 2.79 3.05 2vy4A12 ASN 63 HD21 0.15 0.02 -0.01 -0.04 7.03 7.15 2vy4A12 ASN 63 HD22 0.08 0.01 -0.02 -0.04 7.74 7.77 2vy4A12 HIS 64 H -0.20 0.77 0.36 -0.55 8.41 8.79 2vy4A12 HIS 64 HA -0.08 0.15 0.83 -0.75 4.63 4.78 2vy4A12 HIS 64 HB2 -0.17 0.08 0.14 -0.04 3.26 3.27 2vy4A12 HIS 64 HB3 -0.18 -0.05 -0.02 -0.04 3.20 2.91 2vy4A12 HIS 64 HD2 0.00 0.03 -0.00 -0.04 6.97 6.96 2vy4A12 HIS 64 HE1 0.05 0.03 -0.07 -0.04 7.75 7.71 2vy4A12 HIS 65 H 0.14 0.23 0.11 -0.55 8.41 8.35 2vy4A12 HIS 65 HA -0.01 0.42 1.11 -0.75 4.63 5.40 2vy4A12 HIS 65 HB2 0.01 0.01 0.12 -0.04 3.26 3.36 2vy4A12 HIS 65 HB3 -0.00 -0.02 -0.05 -0.04 3.20 3.08 2vy4A12 HIS 65 HD2 -0.01 -0.02 -0.21 -0.04 6.97 6.69 2vy4A12 HIS 65 HE1 -0.01 -0.01 -0.13 -0.04 7.75 7.56 2vy4A12 MET 66 H -0.02 0.65 0.29 -0.55 8.47 8.84 2vy4A12 MET 66 HA 0.01 0.19 0.80 -0.75 4.52 4.77 2vy4A12 MET 66 HB2 -0.03 0.00 0.02 -0.04 2.15 2.10 2vy4A12 MET 66 HB3 -0.03 0.06 -0.10 -0.04 2.03 1.92 2vy4A12 MET 66 HG2 -0.10 0.01 -0.11 -0.04 2.63 2.39 2vy4A12 MET 66 HG3 -0.08 0.02 -0.35 -0.04 2.56 2.11 2vy4A12 MET 66 HE3 -0.51 -0.01 -0.05 -0.04 2.10 1.49 2vy4A12 PRO 67 HA -0.00 0.37 0.48 -0.51 4.44 4.78 2vy4A12 PRO 67 HB2 -0.01 -0.09 -0.05 -0.04 2.28 2.09 2vy4A12 PRO 67 HB3 -0.00 0.03 0.18 -0.04 2.02 2.19 2vy4A12 PRO 67 HG2 -0.00 0.08 0.08 -0.04 2.03 2.14 2vy4A12 PRO 67 HG3 0.00 0.05 0.16 -0.04 2.03 2.20 2vy4A12 PRO 67 HD2 -0.01 0.10 0.18 -0.04 3.68 3.91 2vy4A12 PRO 67 HD3 0.00 0.20 0.24 -0.04 3.65 4.06 2vy4A12 LYS 68 H -0.01 0.20 0.05 -0.55 8.42 8.11 2vy4A12 LYS 68 HA -0.02 0.10 0.34 -0.75 4.32 3.99 2vy4A12 LYS 68 HB2 -0.01 0.04 0.07 -0.04 1.87 1.93 2vy4A12 LYS 68 HB3 -0.00 -0.00 0.04 -0.04 1.79 1.78 2vy4A12 LYS 68 HG2 -0.00 -0.00 -0.08 -0.04 1.46 1.34 2vy4A12 LYS 68 HG3 -0.01 0.00 0.10 -0.04 1.46 1.52 2vy4A12 LYS 68 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 2vy4A12 LYS 68 HD3 -0.00 0.00 -0.00 -0.04 1.68 1.64 2vy4A12 LYS 68 HE2 0.00 0.03 -0.01 -0.04 2.99 2.97 2vy4A12 LYS 68 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 2vy4A12 SER 69 H -0.01 0.03 -0.64 -0.55 8.46 7.30 2vy4A12 SER 69 HA -0.01 0.18 0.76 -0.75 4.49 4.67 2vy4A12 SER 69 HB2 -0.01 -0.02 0.05 -0.04 3.95 3.93 2vy4A12 SER 69 HB3 -0.00 0.04 0.20 -0.04 3.93 4.13 2vy4A12 SER 70 H -0.02 0.37 -0.47 -0.55 8.46 7.79 2vy4A12 SER 70 HA -0.02 0.15 0.76 -0.75 4.49 4.64 2vy4A12 SER 70 HB2 -0.03 0.17 -0.09 -0.04 3.95 3.97 2vy4A12 SER 70 HB3 -0.03 -0.03 0.06 -0.04 3.93 3.89 2vy4A12 LEU 71 H -0.02 0.20 -0.02 -0.55 8.37 7.98 2vy4A12 LEU 71 HA -0.05 0.12 0.41 -0.75 4.35 4.07 2vy4A12 LEU 71 HB2 -0.01 0.07 0.17 -0.04 1.64 1.83 2vy4A12 LEU 71 HB3 0.02 0.03 -0.02 -0.04 1.64 1.63 2vy4A12 LEU 71 HG -0.05 0.06 0.03 -0.04 1.64 1.64 2vy4A12 LEU 71 HD13 -0.34 -0.00 -0.01 -0.04 0.93 0.54 2vy4A12 LEU 71 HD23 -0.10 0.00 -0.10 -0.04 0.89 0.66 2vy4A12 ALA 72 H 0.00 0.16 -0.12 -0.55 8.40 7.89 2vy4A12 ALA 72 HA -0.00 0.09 0.36 -0.75 4.34 4.03 2vy4A12 ALA 72 HB3 -0.00 0.05 0.03 -0.04 1.41 1.44 2vy4A12 LYS 73 H -0.02 0.07 -0.41 -0.55 8.42 7.50 2vy4A12 LYS 73 HA -0.05 0.07 0.34 -0.75 4.32 3.93 2vy4A12 LYS 73 HB2 -0.03 0.03 0.08 -0.04 1.87 1.91 2vy4A12 LYS 73 HB3 -0.04 0.04 -0.02 -0.04 1.79 1.73 2vy4A12 LYS 73 HG2 -0.02 0.04 0.03 -0.04 1.46 1.46 2vy4A12 LYS 73 HG3 -0.02 -0.02 0.00 -0.04 1.46 1.38 2vy4A12 LYS 73 HD2 -0.01 -0.00 0.01 -0.04 1.69 1.65 2vy4A12 LYS 73 HD3 -0.02 -0.04 0.07 -0.04 1.68 1.66 2vy4A12 LYS 73 HE2 -0.01 0.04 0.05 -0.04 2.99 3.03 2vy4A12 LYS 73 HE3 -0.02 0.00 0.03 -0.04 2.99 2.97 2vy4A12 HIS 74 H -0.01 0.25 -0.55 -0.55 8.41 7.55 2vy4A12 HIS 74 HA -0.29 0.06 0.47 -0.75 4.63 4.11 2vy4A12 HIS 74 HB2 -0.39 -0.04 0.06 -0.04 3.26 2.86 2vy4A12 HIS 74 HB3 -0.24 0.07 0.27 -0.04 3.20 3.26 2vy4A12 HIS 74 HD2 -0.36 -0.00 -0.06 -0.04 6.97 6.50 2vy4A12 HIS 74 HE1 -3.25 0.01 -0.02 -0.04 7.75 4.45 2vy4A12 MET 75 H -0.43 0.69 0.08 -0.55 8.47 8.26 2vy4A12 MET 75 HA -0.69 -0.13 0.46 -0.75 4.52 3.41 2vy4A12 MET 75 HB2 -0.09 0.12 0.08 -0.04 2.15 2.21 2vy4A12 MET 75 HB3 0.03 -0.00 0.08 -0.04 2.03 2.10 2vy4A12 MET 75 HG2 -0.38 -0.05 0.03 -0.04 2.63 2.19 2vy4A12 MET 75 HG3 -0.13 0.25 0.08 -0.04 2.56 2.71 2vy4A12 MET 75 HE3 0.17 0.01 -0.02 -0.04 2.10 2.22 2vy4A12 ALA 76 H -0.15 0.50 -0.30 -0.55 8.40 7.90 2vy4A12 ALA 76 HA -0.05 0.02 0.31 -0.75 4.34 3.86 2vy4A12 ALA 76 HB3 -0.05 0.04 0.06 -0.04 1.41 1.43 2vy4A12 SER 77 H -0.16 0.31 -0.73 -0.55 8.46 7.34 2vy4A12 SER 77 HA -0.02 0.19 0.93 -0.75 4.49 4.83 2vy4A12 SER 77 HB2 -0.09 0.06 0.15 -0.04 3.95 4.03 2vy4A12 SER 77 HB3 0.02 -0.02 -0.02 -0.04 3.93 3.87 2vy4A12 CYS 78 H -0.18 0.97 0.32 -0.55 8.50 9.06 2vy4A12 CYS 78 HA 0.18 0.09 0.45 -0.75 4.58 4.54 2vy4A12 CYS 78 HB2 0.21 -0.02 0.05 -0.04 2.97 3.17 2vy4A12 CYS 78 HB3 -0.39 -0.11 -0.05 -0.04 2.97 2.38 2vy4A12 ARG 79 H -0.16 0.13 0.18 -0.55 8.46 8.06 2vy4A12 ARG 79 HA 0.10 0.13 0.57 -0.75 4.34 4.39 2vy4A12 ARG 79 HB2 0.13 -0.17 0.19 -0.04 1.90 2.01 2vy4A12 ARG 79 HB3 0.03 0.08 -0.01 -0.04 1.80 1.86 2vy4A12 ARG 79 HG2 0.10 0.06 0.07 -0.04 1.67 1.86 2vy4A12 ARG 79 HG3 0.12 -0.06 0.02 -0.04 1.67 1.71 2vy4A12 ARG 79 HD2 0.03 0.02 -0.10 -0.04 3.22 3.12 2vy4A12 ARG 79 HD3 0.01 0.11 0.05 -0.04 3.22 3.34 2vy4A12 LEU 80 H -0.03 0.54 -0.21 -0.55 8.37 8.12 2vy4A12 LEU 80 HA 0.00 0.01 0.33 -0.75 4.35 3.94 2vy4A12 LEU 80 HB2 -0.02 -0.05 -0.03 -0.04 1.64 1.50 2vy4A12 LEU 80 HB3 -0.01 0.07 -0.07 -0.04 1.64 1.60 2vy4A12 LEU 80 HG -0.00 -0.03 0.06 -0.04 1.64 1.62 2vy4A12 LEU 80 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.85 2vy4A12 LEU 80 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.85 2vy4A12 ARG 81 H 0.01 0.26 -0.54 -0.55 8.46 7.64 2vy4A12 ARG 81 HA 0.01 0.05 0.53 -0.75 4.34 4.18 2vy4A12 ARG 81 HB2 0.02 0.08 0.14 -0.04 1.90 2.11 2vy4A12 ARG 81 HB3 0.04 0.01 0.13 -0.04 1.80 1.93 2vy4A12 ARG 81 HG2 0.02 0.00 -0.07 -0.04 1.67 1.58 2vy4A12 ARG 81 HG3 0.02 -0.06 0.02 -0.04 1.67 1.60 2vy4A12 ARG 81 HD2 0.02 -0.07 -0.02 -0.04 3.22 3.10 2vy4A12 ARG 81 HD3 0.03 -0.01 -0.02 -0.04 3.22 3.19 2vy4A12 LYS 82 H 0.04 0.40 -0.07 -0.55 8.42 8.22 2vy4A12 LYS 82 HA 0.02 -0.02 0.39 -0.75 4.32 3.96 2vy4A12 LYS 82 HB2 0.06 0.14 0.26 -0.04 1.87 2.29 2vy4A12 LYS 82 HB3 0.03 0.12 -0.08 -0.04 1.79 1.82 2vy4A12 LYS 82 HG2 0.02 -0.14 0.05 -0.04 1.46 1.35 2vy4A12 LYS 82 HG3 0.05 0.00 0.06 -0.04 1.46 1.53 2vy4A12 LYS 82 HD2 -0.02 0.08 -0.02 -0.04 1.69 1.68 2vy4A12 LYS 82 HD3 -0.02 -0.12 0.05 -0.04 1.68 1.54 2vy4A12 LYS 82 HE2 0.01 0.05 0.10 -0.04 2.99 3.11 2vy4A12 LYS 82 HE3 -0.08 0.04 0.13 -0.04 2.99 3.04 2vy4A12 MET 83 H 0.03 0.35 -0.02 -0.55 8.47 8.28 2vy4A12 MET 83 HA 0.02 0.00 0.38 -0.75 4.52 4.17 2vy4A12 MET 83 HB2 0.02 0.14 -0.01 -0.04 2.15 2.26 2vy4A12 MET 83 HB3 0.02 -0.13 0.03 -0.04 2.03 1.90 2vy4A12 MET 83 HG2 0.01 0.16 -0.57 -0.04 2.63 2.19 2vy4A12 MET 83 HG3 0.01 -0.09 -0.09 -0.04 2.56 2.35 2vy4A12 MET 83 HE3 0.01 -0.04 -0.01 -0.04 2.10 2.01 2vy4A12 GLY 84 H 0.03 0.45 0.36 -0.55 8.43 8.72 2vy4A12 GLY 84 HA2 0.06 -0.13 0.39 -0.51 4.01 3.82 2vy4A12 GLY 84 HA3 0.05 0.07 0.51 -0.51 4.01 4.13 2vy4A12 TYR 85 H 0.15 -0.02 0.11 -0.55 8.29 7.98 2vy4A12 TYR 85 HA 0.00 0.26 0.71 -0.75 4.56 4.78 2vy4A12 TYR 85 HB2 -0.00 -0.02 0.09 -0.04 3.06 3.09 2vy4A12 TYR 85 HB3 -0.00 -0.18 0.11 -0.04 2.98 2.87 2vy4A12 TYR 85 HD2 -0.00 -0.02 -0.09 -0.04 7.15 6.99 2vy4A12 TYR 85 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.76 2vy4A12 THR 86 H 0.15 -0.03 0.09 -0.55 8.28 7.94 2vy4A12 THR 86 HA 0.04 -0.09 0.39 -0.75 4.39 3.97 2vy4A12 THR 86 HB -0.03 0.29 0.16 -0.04 4.32 4.70 2vy4A12 THR 86 HG23 -0.00 -0.02 -0.03 -0.04 1.22 1.13 2vy4A12 LYS 87 H 0.06 0.05 0.01 -0.55 8.42 7.98 2vy4A12 LYS 87 HA -0.05 0.34 0.73 -0.75 4.32 4.58 2vy4A12 LYS 87 HB2 0.05 0.02 0.03 -0.04 1.87 1.93 2vy4A12 LYS 87 HB3 0.03 0.08 -0.14 -0.04 1.79 1.72 2vy4A12 LYS 87 HG2 0.20 -0.10 0.00 -0.04 1.46 1.52 2vy4A12 LYS 87 HG3 0.09 0.01 0.04 -0.04 1.46 1.56 2vy4A12 LYS 87 HD2 0.12 0.01 -0.00 -0.04 1.69 1.77 2vy4A12 LYS 87 HD3 0.35 0.04 -0.04 -0.04 1.68 1.99 2vy4A12 LYS 87 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 2vy4A12 LYS 87 HE3 0.23 -0.04 -0.02 -0.04 2.99 3.12