============================================================================= 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 0.366 2.998 -4.256 -99.200 -91.000 HIS 14 0.900 0.120 -4.417 1.163 -99.200 -91.000 HIS 15 0.900 -7.518 -7.312 1.928 -99.200 -91.000 HIS 24 0.900 0.115 0.861 0.842 -99.200 -91.000 TYR 35 0.840 13.697 4.272 -12.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2vy5A1 GLY 51 HA2 -0.00 -0.01 0.18 -0.51 4.01 3.66 2vy5A1 GLY 51 HA3 -0.00 0.00 0.09 -0.51 4.01 3.58 2vy5A1 SER 52 H -0.00 0.19 0.03 -0.55 8.46 8.13 2vy5A1 SER 52 HA -0.00 0.02 0.44 -0.75 4.49 4.19 2vy5A1 SER 52 HB2 -0.00 -0.03 0.14 -0.04 3.95 4.02 2vy5A1 SER 52 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 2vy5A1 ASP 53 H -0.01 0.42 0.24 -0.55 8.40 8.50 2vy5A1 ASP 53 HA -0.00 0.05 0.51 -0.75 4.63 4.43 2vy5A1 ASP 53 HB2 -0.00 0.04 -0.26 -0.04 2.71 2.45 2vy5A1 ASP 53 HB3 -0.00 -0.04 0.09 -0.04 2.70 2.71 2vy5A1 GLU 54 H -0.01 0.10 0.06 -0.55 8.60 8.21 2vy5A1 GLU 54 HA -0.01 0.09 0.49 -0.75 4.29 4.10 2vy5A1 GLU 54 HB2 -0.01 -0.07 0.17 -0.04 2.09 2.14 2vy5A1 GLU 54 HB3 -0.01 0.07 -0.02 -0.04 1.99 1.98 2vy5A1 GLU 54 HG2 -0.01 0.07 0.06 -0.04 2.34 2.42 2vy5A1 GLU 54 HG3 -0.01 -0.02 0.07 -0.04 2.34 2.34 2vy5A1 VAL 55 H -0.01 0.16 0.24 -0.55 8.24 8.07 2vy5A1 VAL 55 HA 0.00 0.06 0.44 -0.75 4.13 3.88 2vy5A1 VAL 55 HB -0.03 -0.01 -0.05 -0.04 2.12 2.00 2vy5A1 VAL 55 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 2vy5A1 VAL 55 HG23 -0.03 0.04 0.04 -0.04 0.95 0.96 2vy5A1 VAL 56 H 0.01 0.71 0.26 -0.55 8.24 8.66 2vy5A1 VAL 56 HA 0.01 0.18 0.93 -0.75 4.13 4.49 2vy5A1 VAL 56 HB -0.02 -0.05 -0.09 -0.04 2.12 1.92 2vy5A1 VAL 56 HG13 -0.06 -0.01 -0.20 -0.04 0.97 0.65 2vy5A1 VAL 56 HG23 -0.05 0.04 0.06 -0.04 0.95 0.96 2vy5A1 ILE 57 H -0.02 0.15 0.19 -0.55 8.25 8.02 2vy5A1 ILE 57 HA -0.10 0.51 1.09 -0.75 4.18 4.93 2vy5A1 ILE 57 HB -0.02 -0.05 0.13 -0.04 1.89 1.91 2vy5A1 ILE 57 HG12 -0.18 0.14 0.07 -0.04 1.49 1.47 2vy5A1 ILE 57 HG13 0.04 0.01 -0.16 -0.04 1.21 1.06 2vy5A1 ILE 57 HG23 -0.07 -0.02 -0.08 -0.04 0.93 0.72 2vy5A1 ILE 57 HD13 0.15 -0.01 -0.03 -0.04 0.88 0.95 2vy5A1 CYS 58 H -0.17 0.21 0.24 -0.55 8.50 8.23 2vy5A1 CYS 58 HA -0.30 0.24 0.73 -0.75 4.58 4.49 2vy5A1 CYS 58 HB2 -0.28 0.04 -0.00 -0.04 2.97 2.69 2vy5A1 CYS 58 HB3 -1.01 0.06 0.02 -0.04 2.97 2.00 2vy5A1 PRO 59 HA -0.14 0.15 0.41 -0.51 4.44 4.35 2vy5A1 PRO 59 HB2 -0.20 0.06 0.21 -0.04 2.28 2.31 2vy5A1 PRO 59 HB3 -0.16 0.05 0.08 -0.04 2.02 1.95 2vy5A1 PRO 59 HG2 -0.78 0.03 0.01 -0.04 2.03 1.25 2vy5A1 PRO 59 HG3 -0.26 0.05 0.07 -0.04 2.03 1.85 2vy5A1 PRO 59 HD2 -0.64 0.04 0.09 -0.04 3.68 3.13 2vy5A1 PRO 59 HD3 -0.28 0.23 0.23 -0.04 3.65 3.79 2vy5A1 TYR 60 H -0.02 0.15 -0.69 -0.55 8.29 7.18 2vy5A1 TYR 60 HA 0.04 0.25 0.79 -0.75 4.56 4.88 2vy5A1 TYR 60 HB2 0.19 -0.14 -0.09 -0.04 3.06 2.98 2vy5A1 TYR 60 HB3 0.07 0.07 -0.10 -0.04 2.98 2.98 2vy5A1 TYR 60 HD2 0.19 0.04 -0.05 -0.04 7.15 7.29 2vy5A1 TYR 60 HE2 0.10 -0.01 -0.05 -0.04 6.85 6.86 2vy5A1 ASP 61 H 0.19 -0.06 0.01 -0.55 8.40 7.99 2vy5A1 ASP 61 HA 0.08 0.29 0.83 -0.75 4.63 5.07 2vy5A1 ASP 61 HB2 0.20 -0.06 0.12 -0.04 2.71 2.93 2vy5A1 ASP 61 HB3 0.02 -0.13 0.07 -0.04 2.70 2.63 2vy5A1 SER 62 H 0.03 0.01 0.08 -0.55 8.46 8.04 2vy5A1 SER 62 HA -0.03 0.10 0.37 -0.75 4.49 4.18 2vy5A1 SER 62 HB2 -0.00 0.15 0.40 -0.04 3.95 4.46 2vy5A1 SER 62 HB3 -0.01 -0.04 -0.10 -0.04 3.93 3.73 2vy5A1 ASN 63 H -0.05 0.20 -0.07 -0.55 8.53 8.06 2vy5A1 ASN 63 HA -0.17 0.22 0.70 -0.75 4.76 4.75 2vy5A1 ASN 63 HB2 -0.06 0.00 0.12 -0.04 2.88 2.91 2vy5A1 ASN 63 HB3 -0.06 0.03 0.22 -0.04 2.79 2.94 2vy5A1 ASN 63 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.02 2vy5A1 ASN 63 HD22 0.00 0.02 -0.01 -0.04 7.74 7.71 2vy5A1 HIS 64 H -0.13 0.24 -0.57 -0.55 8.41 7.41 2vy5A1 HIS 64 HA -0.11 0.23 0.95 -0.75 4.63 4.95 2vy5A1 HIS 64 HB2 -0.04 -0.17 0.02 -0.04 3.26 3.04 2vy5A1 HIS 64 HB3 -0.13 -0.08 0.13 -0.04 3.20 3.08 2vy5A1 HIS 64 HD2 0.01 0.04 0.02 -0.04 6.97 7.00 2vy5A1 HIS 64 HE1 0.14 0.00 0.02 -0.04 7.75 7.87 2vy5A1 HIS 65 H 0.14 0.23 0.08 -0.55 8.41 8.31 2vy5A1 HIS 65 HA -0.01 0.38 0.99 -0.75 4.63 5.24 2vy5A1 HIS 65 HB2 0.04 -0.00 0.12 -0.04 3.26 3.38 2vy5A1 HIS 65 HB3 0.01 -0.00 -0.05 -0.04 3.20 3.11 2vy5A1 HIS 65 HD2 -0.01 0.02 -0.26 -0.04 6.97 6.68 2vy5A1 HIS 65 HE1 0.01 0.01 -0.07 -0.04 7.75 7.65 2vy5A1 MET 66 H -0.00 0.66 0.27 -0.55 8.47 8.85 2vy5A1 MET 66 HA 0.02 0.21 0.76 -0.75 4.52 4.75 2vy5A1 MET 66 HB2 -0.04 0.04 -0.08 -0.04 2.15 2.03 2vy5A1 MET 66 HB3 -0.05 0.05 -0.08 -0.04 2.03 1.90 2vy5A1 MET 66 HG2 -0.18 0.04 -0.13 -0.04 2.63 2.32 2vy5A1 MET 66 HG3 -0.19 -0.03 -0.18 -0.04 2.56 2.11 2vy5A1 MET 66 HE3 -0.88 -0.03 -0.06 -0.04 2.10 1.08 2vy5A1 PRO 67 HA -0.00 0.39 0.38 -0.51 4.44 4.70 2vy5A1 PRO 67 HB2 -0.00 -0.09 -0.08 -0.04 2.28 2.06 2vy5A1 PRO 67 HB3 -0.00 0.07 0.01 -0.04 2.02 2.06 2vy5A1 PRO 67 HG2 0.01 0.06 0.03 -0.04 2.03 2.08 2vy5A1 PRO 67 HG3 0.01 0.11 0.01 -0.04 2.03 2.12 2vy5A1 PRO 67 HD2 0.00 0.08 0.14 -0.04 3.68 3.87 2vy5A1 PRO 67 HD3 0.01 0.20 0.17 -0.04 3.65 3.99 2vy5A1 LYS 68 H -0.01 0.65 0.27 -0.55 8.42 8.78 2vy5A1 LYS 68 HA -0.03 0.07 0.37 -0.75 4.32 3.98 2vy5A1 LYS 68 HB2 -0.01 0.09 0.08 -0.04 1.87 1.99 2vy5A1 LYS 68 HB3 -0.01 -0.01 0.01 -0.04 1.79 1.74 2vy5A1 LYS 68 HG2 -0.02 -0.03 0.10 -0.04 1.46 1.47 2vy5A1 LYS 68 HG3 -0.02 0.02 0.05 -0.04 1.46 1.47 2vy5A1 LYS 68 HD2 -0.01 0.01 -0.00 -0.04 1.69 1.64 2vy5A1 LYS 68 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2vy5A1 LYS 68 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 2vy5A1 LYS 68 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 2vy5A1 SER 69 H -0.00 0.08 -0.58 -0.55 8.46 7.41 2vy5A1 SER 69 HA 0.00 0.18 0.76 -0.75 4.49 4.68 2vy5A1 SER 69 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 2vy5A1 SER 69 HB3 0.00 0.03 0.19 -0.04 3.93 4.12 2vy5A1 SER 70 H -0.00 0.49 -0.45 -0.55 8.46 7.95 2vy5A1 SER 70 HA 0.02 0.15 0.74 -0.75 4.49 4.64 2vy5A1 SER 70 HB2 0.00 0.12 -0.02 -0.04 3.95 4.01 2vy5A1 SER 70 HB3 0.01 -0.06 0.11 -0.04 3.93 3.95 2vy5A1 LEU 71 H 0.02 0.24 -0.04 -0.55 8.37 8.05 2vy5A1 LEU 71 HA 0.09 0.09 0.35 -0.75 4.35 4.13 2vy5A1 LEU 71 HB2 0.03 0.10 0.14 -0.04 1.64 1.88 2vy5A1 LEU 71 HB3 0.12 0.02 -0.05 -0.04 1.64 1.69 2vy5A1 LEU 71 HG -0.04 0.07 0.01 -0.04 1.64 1.65 2vy5A1 LEU 71 HD13 -0.16 -0.01 -0.03 -0.04 0.93 0.70 2vy5A1 LEU 71 HD23 -0.11 0.02 -0.13 -0.04 0.89 0.63 2vy5A1 ALA 72 H 0.05 0.16 -0.21 -0.55 8.40 7.86 2vy5A1 ALA 72 HA 0.04 0.08 0.34 -0.75 4.34 4.05 2vy5A1 ALA 72 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 2vy5A1 LYS 73 H 0.03 0.09 -0.38 -0.55 8.42 7.61 2vy5A1 LYS 73 HA 0.00 0.07 0.37 -0.75 4.32 4.02 2vy5A1 LYS 73 HB2 0.02 -0.05 0.11 -0.04 1.87 1.90 2vy5A1 LYS 73 HB3 0.03 0.09 -0.02 -0.04 1.79 1.84 2vy5A1 LYS 73 HG2 0.02 0.02 0.01 -0.04 1.46 1.47 2vy5A1 LYS 73 HG3 0.01 -0.01 0.06 -0.04 1.46 1.48 2vy5A1 LYS 73 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2vy5A1 LYS 73 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2vy5A1 LYS 73 HE2 0.01 0.01 0.01 -0.04 2.99 2.98 2vy5A1 LYS 73 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 2vy5A1 HIS 74 H 0.11 0.32 -0.42 -0.55 8.41 7.88 2vy5A1 HIS 74 HA -0.06 0.08 0.50 -0.75 4.63 4.40 2vy5A1 HIS 74 HB2 -0.30 -0.02 0.03 -0.04 3.26 2.93 2vy5A1 HIS 74 HB3 -0.09 0.09 0.16 -0.04 3.20 3.31 2vy5A1 HIS 74 HD2 -0.29 -0.01 -0.07 -0.04 6.97 6.55 2vy5A1 HIS 74 HE1 0.36 0.03 -0.07 -0.04 7.75 8.03 2vy5A1 MET 75 H -0.23 0.82 0.09 -0.55 8.47 8.60 2vy5A1 MET 75 HA -0.66 -0.17 0.44 -0.75 4.52 3.38 2vy5A1 MET 75 HB2 -0.13 0.07 -0.06 -0.04 2.15 1.99 2vy5A1 MET 75 HB3 -0.14 -0.02 0.07 -0.04 2.03 1.90 2vy5A1 MET 75 HG2 0.15 0.01 -0.02 -0.04 2.63 2.73 2vy5A1 MET 75 HG3 -0.02 0.17 0.27 -0.04 2.56 2.94 2vy5A1 MET 75 HE3 0.22 -0.01 -0.08 -0.04 2.10 2.19 2vy5A1 ALA 76 H -0.11 0.48 -0.35 -0.55 8.40 7.88 2vy5A1 ALA 76 HA -0.07 0.03 0.30 -0.75 4.34 3.84 2vy5A1 ALA 76 HB3 -0.03 0.03 0.05 -0.04 1.41 1.42 2vy5A1 SER 77 H -0.09 0.28 -0.74 -0.55 8.46 7.35 2vy5A1 SER 77 HA -0.02 0.21 0.91 -0.75 4.49 4.85 2vy5A1 SER 77 HB2 0.02 0.02 -0.02 -0.04 3.95 3.94 2vy5A1 SER 77 HB3 0.06 0.01 0.18 -0.04 3.93 4.13 2vy5A1 CYS 78 H -0.04 0.90 0.31 -0.55 8.50 9.13 2vy5A1 CYS 78 HA 0.12 0.06 0.44 -0.75 4.58 4.45 2vy5A1 CYS 78 HB2 0.51 0.02 0.08 -0.04 2.97 3.54 2vy5A1 CYS 78 HB3 -0.26 -0.06 -0.06 -0.04 2.97 2.55 2vy5A1 ARG 79 H -0.26 0.18 0.11 -0.55 8.46 7.94 2vy5A1 ARG 79 HA -0.28 -0.04 0.50 -0.75 4.34 3.76 2vy5A1 ARG 79 HB2 -0.38 -0.20 0.19 -0.04 1.90 1.47 2vy5A1 ARG 79 HB3 -0.24 0.14 -0.07 -0.04 1.80 1.59 2vy5A1 ARG 79 HG2 -0.53 -0.03 0.05 -0.04 1.67 1.12 2vy5A1 ARG 79 HG3 -1.09 -0.05 -0.01 -0.04 1.67 0.48 2vy5A1 ARG 79 HD2 -0.24 -0.03 -0.07 -0.04 3.22 2.84 2vy5A1 ARG 79 HD3 -0.22 0.08 -0.15 -0.04 3.22 2.89 2vy5A1 LEU 80 H -0.11 0.30 -0.39 -0.55 8.37 7.62 2vy5A1 LEU 80 HA -0.07 0.03 0.32 -0.75 4.35 3.88 2vy5A1 LEU 80 HB2 -0.06 0.07 -0.03 -0.04 1.64 1.58 2vy5A1 LEU 80 HB3 -0.04 0.03 -0.01 -0.04 1.64 1.58 2vy5A1 LEU 80 HG -0.03 -0.00 0.08 -0.04 1.64 1.65 2vy5A1 LEU 80 HD13 -0.04 -0.04 0.02 -0.04 0.93 0.83 2vy5A1 LEU 80 HD23 -0.02 -0.01 0.05 -0.04 0.89 0.87 2vy5A1 ARG 81 H -0.04 0.18 -0.54 -0.55 8.46 7.51 2vy5A1 ARG 81 HA -0.01 0.11 0.72 -0.75 4.34 4.40 2vy5A1 ARG 81 HB2 0.00 0.16 0.19 -0.04 1.90 2.21 2vy5A1 ARG 81 HB3 -0.00 -0.06 -0.03 -0.04 1.80 1.66 2vy5A1 ARG 81 HG2 -0.00 -0.00 0.02 -0.04 1.67 1.64 2vy5A1 ARG 81 HG3 -0.00 0.01 -0.03 -0.04 1.67 1.61 2vy5A1 ARG 81 HD2 0.00 -0.04 -0.02 -0.04 3.22 3.12 2vy5A1 ARG 81 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.12 2vy5A1 LYS 82 H -0.01 0.54 0.15 -0.55 8.42 8.54 2vy5A1 LYS 82 HA 0.00 0.01 0.46 -0.75 4.32 4.04 2vy5A1 LYS 82 HB2 0.04 0.12 0.18 -0.04 1.87 2.16 2vy5A1 LYS 82 HB3 0.01 -0.07 -0.02 -0.04 1.79 1.67 2vy5A1 LYS 82 HG2 0.02 -0.02 0.04 -0.04 1.46 1.46 2vy5A1 LYS 82 HG3 0.07 -0.11 -0.08 -0.04 1.46 1.30 2vy5A1 LYS 82 HD2 0.07 0.12 -0.03 -0.04 1.69 1.80 2vy5A1 LYS 82 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.59 2vy5A1 LYS 82 HE2 0.02 -0.04 0.03 -0.04 2.99 2.96 2vy5A1 LYS 82 HE3 0.04 -0.05 0.06 -0.04 2.99 3.00 2vy5A1 MET 83 H -0.10 0.11 0.09 -0.55 8.47 8.02 2vy5A1 MET 83 HA -0.07 0.00 0.62 -0.75 4.52 4.32 2vy5A1 MET 83 HB2 -0.23 -0.10 0.08 -0.04 2.15 1.85 2vy5A1 MET 83 HB3 -0.21 0.14 0.08 -0.04 2.03 2.00 2vy5A1 MET 83 HG2 -0.12 -0.14 0.08 -0.04 2.63 2.41 2vy5A1 MET 83 HG3 -0.17 -0.04 -0.00 -0.04 2.56 2.30 2vy5A1 MET 83 HE3 -0.14 -0.01 -0.02 -0.04 2.10 1.89 2vy5A1 GLY 84 H -0.11 0.03 0.00 -0.55 8.43 7.81 2vy5A1 GLY 84 HA2 -0.05 0.31 0.69 -0.51 4.01 4.46 2vy5A1 GLY 84 HA3 -0.14 -0.04 0.33 -0.51 4.01 3.65 2vy5A1 TYR 85 H 0.04 0.34 -0.15 -0.55 8.29 7.96 2vy5A1 TYR 85 HA -0.01 -0.08 0.44 -0.75 4.56 4.16 2vy5A1 TYR 85 HB2 -0.01 0.01 -0.35 -0.04 3.06 2.66 2vy5A1 TYR 85 HB3 -0.01 -0.01 -0.06 -0.04 2.98 2.86 2vy5A1 TYR 85 HD2 -0.01 -0.09 0.02 -0.04 7.15 7.03 2vy5A1 TYR 85 HE2 -0.01 -0.04 0.03 -0.04 6.85 6.79 2vy5A1 THR 86 H 0.16 -0.01 0.14 -0.55 8.28 8.02 2vy5A1 THR 86 HA 0.06 0.29 0.98 -0.75 4.39 4.96 2vy5A1 THR 86 HB 0.04 -0.01 0.04 -0.04 4.32 4.36 2vy5A1 THR 86 HG23 0.03 0.02 0.03 -0.04 1.22 1.25 2vy5A1 LYS 87 H 0.10 -0.02 0.09 -0.55 8.42 8.04 2vy5A1 LYS 87 HA 0.06 0.03 0.21 -0.75 4.32 3.86 2vy5A1 LYS 87 HB2 0.00 0.24 0.07 -0.04 1.87 2.14 2vy5A1 LYS 87 HB3 0.00 -0.01 0.06 -0.04 1.79 1.80 2vy5A1 LYS 87 HG2 -0.07 0.02 -0.08 -0.04 1.46 1.29 2vy5A1 LYS 87 HG3 0.10 -0.12 -0.14 -0.04 1.46 1.25 2vy5A1 LYS 87 HD2 0.02 -0.01 -0.74 -0.04 1.69 0.92 2vy5A1 LYS 87 HD3 -0.06 0.05 -0.20 -0.04 1.68 1.43 2vy5A1 LYS 87 HE2 -0.35 -0.01 -0.09 -0.04 2.99 2.50 2vy5A1 LYS 87 HE3 -0.44 -0.07 -0.14 -0.04 2.99 2.31