============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 3 rings ring int. center anis. iso. TYR 4 0.840 0.960 -5.126 -4.847 -99.200 -91.000 HIS 22 0.900 -1.650 3.368 -0.009 -99.200 -91.000 HIS 26 0.900 -1.867 7.197 0.512 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvgA6 ALA 56 HA -0.02 -0.01 0.10 -0.75 4.34 3.66 2kvgA6 ALA 56 HB3 -0.02 -0.02 0.05 -0.04 1.41 1.38 2kvgA6 ALA 57 H -0.02 0.20 0.04 -0.55 8.40 8.07 2kvgA6 ALA 57 HA -0.03 0.19 0.75 -0.75 4.34 4.49 2kvgA6 ALA 57 HB3 -0.01 -0.03 -0.10 -0.04 1.41 1.23 2kvgA6 PRO 58 HA -0.23 0.06 0.32 -0.51 4.44 4.07 2kvgA6 PRO 58 HB2 -0.09 0.07 0.09 -0.04 2.28 2.31 2kvgA6 PRO 58 HB3 -0.21 0.03 0.10 -0.04 2.02 1.89 2kvgA6 PRO 58 HG2 -0.02 -0.02 0.09 -0.04 2.03 2.03 2kvgA6 PRO 58 HG3 -0.07 0.06 0.10 -0.04 2.03 2.08 2kvgA6 PRO 58 HD2 -0.03 0.05 0.08 -0.04 3.68 3.75 2kvgA6 PRO 58 HD3 -0.05 0.21 0.18 -0.04 3.65 3.95 2kvgA6 TYR 59 H -0.00 0.10 -0.29 -0.55 8.29 7.55 2kvgA6 TYR 59 HA -0.03 0.22 0.87 -0.75 4.56 4.86 2kvgA6 TYR 59 HB2 -0.04 0.25 0.22 -0.04 3.06 3.45 2kvgA6 TYR 59 HB3 -0.06 -0.06 0.09 -0.04 2.98 2.91 2kvgA6 TYR 59 HD2 -0.02 0.07 -0.15 -0.04 7.15 7.01 2kvgA6 TYR 59 HE2 -0.01 -0.04 -0.07 -0.04 6.85 6.69 2kvgA6 ARG 60 H 0.02 0.31 -0.09 -0.55 8.46 8.14 2kvgA6 ARG 60 HA 0.00 0.34 1.01 -0.75 4.34 4.93 2kvgA6 ARG 60 HB2 -0.01 0.05 0.10 -0.04 1.90 2.00 2kvgA6 ARG 60 HB3 0.00 -0.01 0.15 -0.04 1.80 1.90 2kvgA6 ARG 60 HG2 -0.00 -0.07 -0.07 -0.04 1.67 1.48 2kvgA6 ARG 60 HG3 -0.00 0.03 -0.02 -0.04 1.67 1.63 2kvgA6 ARG 60 HD2 0.00 -0.02 -0.25 -0.04 3.22 2.91 2kvgA6 ARG 60 HD3 -0.00 -0.01 -0.29 -0.04 3.22 2.88 2kvgA6 CYS 61 H -0.05 0.39 0.12 -0.55 8.50 8.41 2kvgA6 CYS 61 HA -0.00 0.13 0.59 -0.75 4.58 4.54 2kvgA6 CYS 61 HB2 -0.21 0.04 0.03 -0.04 2.97 2.79 2kvgA6 CYS 61 HB3 -0.30 0.05 0.13 -0.04 2.97 2.80 2kvgA6 PRO 62 HA 0.02 0.11 0.49 -0.51 4.44 4.55 2kvgA6 PRO 62 HB2 0.02 0.05 -0.03 -0.04 2.28 2.29 2kvgA6 PRO 62 HB3 0.02 0.07 0.09 -0.04 2.02 2.15 2kvgA6 PRO 62 HG2 0.04 0.00 0.10 -0.04 2.03 2.13 2kvgA6 PRO 62 HG3 0.02 0.08 0.11 -0.04 2.03 2.21 2kvgA6 PRO 62 HD2 0.04 0.01 0.29 -0.04 3.68 3.98 2kvgA6 PRO 62 HD3 0.02 0.50 0.43 -0.04 3.65 4.56 2kvgA6 LEU 63 H 0.08 0.13 -0.04 -0.55 8.37 7.99 2kvgA6 LEU 63 HA 0.04 0.05 0.32 -0.75 4.35 4.01 2kvgA6 LEU 63 HB2 0.29 -0.02 -0.03 -0.04 1.64 1.83 2kvgA6 LEU 63 HB3 0.02 0.07 0.04 -0.04 1.64 1.72 2kvgA6 LEU 63 HG 0.12 -0.09 0.10 -0.04 1.64 1.73 2kvgA6 LEU 63 HD13 0.20 0.02 0.00 -0.04 0.93 1.11 2kvgA6 LEU 63 HD23 0.04 0.01 0.04 -0.04 0.89 0.94 2kvgA6 CYS 64 H 0.16 -0.10 -0.61 -0.55 8.50 7.40 2kvgA6 CYS 64 HA 0.07 0.21 0.87 -0.75 4.58 4.98 2kvgA6 CYS 64 HB2 0.18 0.03 -0.09 -0.04 2.97 3.04 2kvgA6 CYS 64 HB3 0.20 0.03 -0.05 -0.04 2.97 3.11 2kvgA6 ARG 65 H 0.07 -0.07 -0.10 -0.55 8.46 7.80 2kvgA6 ARG 65 HA 0.02 -0.04 0.39 -0.75 4.34 3.97 2kvgA6 ARG 65 HB2 0.03 0.01 -0.39 -0.04 1.90 1.51 2kvgA6 ARG 65 HB3 0.03 0.04 0.53 -0.04 1.80 2.36 2kvgA6 ARG 65 HG2 0.02 -0.04 0.02 -0.04 1.67 1.63 2kvgA6 ARG 65 HG3 0.01 -0.04 -0.05 -0.04 1.67 1.56 2kvgA6 ARG 65 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 2kvgA6 ARG 65 HD3 0.02 0.04 -0.04 -0.04 3.22 3.19 2kvgA6 ALA 66 H -0.01 0.41 0.20 -0.55 8.40 8.45 2kvgA6 ALA 66 HA 0.00 0.12 0.59 -0.75 4.34 4.30 2kvgA6 ALA 66 HB3 -0.02 -0.01 -0.17 -0.04 1.41 1.17 2kvgA6 GLY 67 H -0.00 0.22 0.13 -0.55 8.43 8.23 2kvgA6 GLY 67 HA2 0.01 0.38 0.98 -0.51 4.01 4.86 2kvgA6 GLY 67 HA3 0.00 -0.01 0.25 -0.51 4.01 3.74 2kvgA6 CYS 68 H 0.06 0.51 0.18 -0.55 8.50 8.70 2kvgA6 CYS 68 HA 0.03 0.23 0.95 -0.75 4.58 5.03 2kvgA6 CYS 68 HB2 0.02 -0.08 0.02 -0.04 2.97 2.88 2kvgA6 CYS 68 HB3 -0.00 0.07 -0.07 -0.04 2.97 2.92 2kvgA6 PRO 69 HA 0.06 0.08 0.46 -0.51 4.44 4.53 2kvgA6 PRO 69 HB2 0.03 0.03 0.02 -0.04 2.28 2.32 2kvgA6 PRO 69 HB3 0.02 0.06 0.10 -0.04 2.02 2.16 2kvgA6 PRO 69 HG2 0.02 0.00 0.07 -0.04 2.03 2.08 2kvgA6 PRO 69 HG3 0.02 0.09 0.08 -0.04 2.03 2.17 2kvgA6 PRO 69 HD2 0.03 0.08 0.26 -0.04 3.68 4.00 2kvgA6 PRO 69 HD3 0.02 0.23 0.14 -0.04 3.65 4.01 2kvgA6 SER 70 H 0.06 0.09 -0.18 -0.55 8.46 7.88 2kvgA6 SER 70 HA 0.07 0.21 0.84 -0.75 4.49 4.87 2kvgA6 SER 70 HB2 0.01 0.01 0.11 -0.04 3.95 4.05 2kvgA6 SER 70 HB3 0.01 -0.14 0.03 -0.04 3.93 3.78 2kvgA6 LEU 71 H 0.07 0.23 0.16 -0.55 8.37 8.29 2kvgA6 LEU 71 HA -0.55 0.15 0.43 -0.75 4.35 3.62 2kvgA6 LEU 71 HB2 0.11 0.08 0.13 -0.04 1.64 1.92 2kvgA6 LEU 71 HB3 -0.04 -0.00 0.05 -0.04 1.64 1.61 2kvgA6 LEU 71 HG -0.65 0.05 0.05 -0.04 1.64 1.05 2kvgA6 LEU 71 HD13 0.08 0.02 0.00 -0.04 0.93 0.99 2kvgA6 LEU 71 HD23 -0.19 -0.02 -0.11 -0.04 0.89 0.54 2kvgA6 ALA 72 H -0.04 0.09 -0.10 -0.55 8.40 7.80 2kvgA6 ALA 72 HA -0.06 0.09 0.35 -0.75 4.34 3.97 2kvgA6 ALA 72 HB3 -0.02 0.03 0.03 -0.04 1.41 1.41 2kvgA6 SER 73 H -0.04 0.05 -0.42 -0.55 8.46 7.51 2kvgA6 SER 73 HA -0.03 0.08 0.36 -0.75 4.49 4.15 2kvgA6 SER 73 HB2 -0.02 0.05 0.08 -0.04 3.95 4.02 2kvgA6 SER 73 HB3 -0.02 0.06 -0.06 -0.04 3.93 3.87 2kvgA6 MET 74 H -0.16 0.30 -0.22 -0.55 8.47 7.85 2kvgA6 MET 74 HA -0.16 0.03 0.34 -0.75 4.52 3.98 2kvgA6 MET 74 HB2 -0.40 0.03 0.10 -0.04 2.15 1.84 2kvgA6 MET 74 HB3 -0.60 0.06 0.22 -0.04 2.03 1.67 2kvgA6 MET 74 HG2 -0.49 0.01 -0.04 -0.04 2.63 2.07 2kvgA6 MET 74 HG3 -0.29 0.01 -0.26 -0.04 2.56 1.97 2kvgA6 MET 74 HE3 -0.01 0.00 -0.07 -0.04 2.10 1.98 2kvgA6 GLN 75 H -0.17 0.62 -0.09 -0.55 8.47 8.29 2kvgA6 GLN 75 HA -0.05 0.02 0.43 -0.75 4.36 4.01 2kvgA6 GLN 75 HB2 -0.09 -0.01 0.09 -0.04 2.15 2.10 2kvgA6 GLN 75 HB3 -0.06 0.06 0.12 -0.04 2.02 2.10 2kvgA6 GLN 75 HG2 -0.04 0.01 -0.19 -0.04 2.40 2.15 2kvgA6 GLN 75 HG3 -0.03 -0.02 0.04 -0.04 2.39 2.33 2kvgA6 GLN 75 HE21 -0.04 -0.00 -0.01 -0.04 6.97 6.88 2kvgA6 GLN 75 HE22 -0.02 -0.01 -0.02 -0.04 7.69 7.60 2kvgA6 ALA 76 H -0.05 0.64 -0.12 -0.55 8.40 8.32 2kvgA6 ALA 76 HA -0.03 -0.02 0.37 -0.75 4.34 3.90 2kvgA6 ALA 76 HB3 -0.02 0.03 0.09 -0.04 1.41 1.47 2kvgA6 HIS 77 H 0.03 0.42 -0.67 -0.55 8.41 7.63 2kvgA6 HIS 77 HA -0.14 0.05 0.51 -0.75 4.63 4.30 2kvgA6 HIS 77 HB2 -0.13 -0.06 0.03 -0.04 3.26 3.05 2kvgA6 HIS 77 HB3 -0.14 0.19 0.18 -0.04 3.20 3.39 2kvgA6 HIS 77 HD2 -0.23 0.01 -0.08 -0.04 6.97 6.62 2kvgA6 HIS 77 HE1 -0.04 -0.05 -0.11 -0.04 7.75 7.51 2kvgA6 MET 78 H 0.01 0.44 -0.10 -0.55 8.47 8.26 2kvgA6 MET 78 HA -0.26 0.03 0.50 -0.75 4.52 4.03 2kvgA6 MET 78 HB2 -0.00 0.15 0.25 -0.04 2.15 2.51 2kvgA6 MET 78 HB3 -0.00 -0.05 0.02 -0.04 2.03 1.96 2kvgA6 MET 78 HG2 0.25 -0.00 -0.01 -0.04 2.63 2.83 2kvgA6 MET 78 HG3 0.05 -0.04 -0.00 -0.04 2.56 2.53 2kvgA6 MET 78 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.07 2kvgA6 ARG 79 H -0.08 0.41 -0.23 -0.55 8.46 8.00 2kvgA6 ARG 79 HA -0.04 0.06 0.42 -0.75 4.34 4.03 2kvgA6 ARG 79 HB2 -0.04 0.02 0.11 -0.04 1.90 1.94 2kvgA6 ARG 79 HB3 -0.04 0.03 -0.04 -0.04 1.80 1.71 2kvgA6 ARG 79 HG2 -0.02 -0.04 0.03 -0.04 1.67 1.60 2kvgA6 ARG 79 HG3 -0.02 -0.05 0.02 -0.04 1.67 1.57 2kvgA6 ARG 79 HD2 -0.02 0.06 0.12 -0.04 3.22 3.34 2kvgA6 ARG 79 HD3 -0.02 0.02 0.09 -0.04 3.22 3.27 2kvgA6 GLY 80 H -0.18 0.22 -0.73 -0.55 8.43 7.19 2kvgA6 GLY 80 HA2 -0.03 0.14 0.73 -0.51 4.01 4.34 2kvgA6 GLY 80 HA3 -0.07 -0.01 0.26 -0.51 4.01 3.68 2kvgA6 HIS 81 H -0.09 0.28 -0.37 -0.55 8.41 7.68 2kvgA6 HIS 81 HA -0.11 0.12 0.73 -0.75 4.63 4.62 2kvgA6 HIS 81 HB2 -0.21 0.05 0.18 -0.04 3.26 3.24 2kvgA6 HIS 81 HB3 -0.08 -0.08 0.02 -0.04 3.20 3.02 2kvgA6 HIS 81 HD2 0.13 -0.09 -0.06 -0.04 6.97 6.91 2kvgA6 HIS 81 HE1 -0.01 -0.01 -0.09 -0.04 7.75 7.59 2kvgA6 SER 82 H 0.01 0.33 -0.26 -0.55 8.46 8.00 2kvgA6 SER 82 HA 0.00 0.10 0.21 -0.75 4.49 4.05 2kvgA6 SER 82 HB2 0.01 -0.03 -0.03 -0.04 3.95 3.86 2kvgA6 SER 82 HB3 0.01 -0.03 0.06 -0.04 3.93 3.93