============================================================================= 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 1.192 -3.161 -5.406 -99.200 -91.000 HIS 22 0.900 -2.709 3.165 -0.186 -99.200 -91.000 HIS 26 0.900 -1.533 6.811 -0.666 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvgA12 ALA 56 HA -0.00 -0.04 0.17 -0.75 4.34 3.72 2kvgA12 ALA 56 HB3 0.00 -0.02 -0.03 -0.04 1.41 1.32 2kvgA12 ALA 57 H -0.00 0.27 0.06 -0.55 8.40 8.18 2kvgA12 ALA 57 HA 0.00 0.14 0.58 -0.75 4.34 4.31 2kvgA12 ALA 57 HB3 0.01 -0.04 -0.26 -0.04 1.41 1.08 2kvgA12 PRO 58 HA -0.04 0.07 0.33 -0.51 4.44 4.29 2kvgA12 PRO 58 HB2 0.06 -0.08 0.15 -0.04 2.28 2.37 2kvgA12 PRO 58 HB3 0.00 0.04 0.10 -0.04 2.02 2.13 2kvgA12 PRO 58 HG2 0.02 -0.01 0.10 -0.04 2.03 2.10 2kvgA12 PRO 58 HG3 0.00 0.06 0.09 -0.04 2.03 2.14 2kvgA12 PRO 58 HD2 0.02 0.08 0.05 -0.04 3.68 3.78 2kvgA12 PRO 58 HD3 0.00 0.18 0.13 -0.04 3.65 3.92 2kvgA12 TYR 59 H 0.11 0.17 -0.15 -0.55 8.29 7.88 2kvgA12 TYR 59 HA -0.01 0.18 0.79 -0.75 4.56 4.76 2kvgA12 TYR 59 HB2 -0.02 0.18 0.16 -0.04 3.06 3.34 2kvgA12 TYR 59 HB3 -0.04 -0.11 0.22 -0.04 2.98 3.01 2kvgA12 TYR 59 HD2 -0.01 -0.01 -0.12 -0.04 7.15 6.97 2kvgA12 TYR 59 HE2 0.01 -0.01 -0.04 -0.04 6.85 6.77 2kvgA12 ARG 60 H 0.01 0.36 -0.03 -0.55 8.46 8.24 2kvgA12 ARG 60 HA 0.04 0.19 0.84 -0.75 4.34 4.65 2kvgA12 ARG 60 HB2 0.00 0.15 0.06 -0.04 1.90 2.08 2kvgA12 ARG 60 HB3 0.02 -0.02 0.15 -0.04 1.80 1.90 2kvgA12 ARG 60 HG2 0.01 -0.07 -0.16 -0.04 1.67 1.41 2kvgA12 ARG 60 HG3 0.01 0.01 -0.06 -0.04 1.67 1.59 2kvgA12 ARG 60 HD2 0.02 -0.04 -0.31 -0.04 3.22 2.85 2kvgA12 ARG 60 HD3 0.02 0.15 -0.40 -0.04 3.22 2.94 2kvgA12 CYS 61 H 0.04 0.43 0.17 -0.55 8.50 8.60 2kvgA12 CYS 61 HA 0.09 0.14 0.62 -0.75 4.58 4.68 2kvgA12 CYS 61 HB2 -0.01 0.03 0.05 -0.04 2.97 3.00 2kvgA12 CYS 61 HB3 -0.07 0.02 0.17 -0.04 2.97 3.05 2kvgA12 PRO 62 HA 0.04 0.11 0.50 -0.51 4.44 4.57 2kvgA12 PRO 62 HB2 0.03 0.06 -0.02 -0.04 2.28 2.30 2kvgA12 PRO 62 HB3 0.03 0.07 0.08 -0.04 2.02 2.16 2kvgA12 PRO 62 HG2 0.05 0.00 0.13 -0.04 2.03 2.17 2kvgA12 PRO 62 HG3 0.03 0.09 0.12 -0.04 2.03 2.24 2kvgA12 PRO 62 HD2 0.09 0.02 0.30 -0.04 3.68 4.05 2kvgA12 PRO 62 HD3 0.06 0.52 0.43 -0.04 3.65 4.61 2kvgA12 LEU 63 H 0.09 0.15 0.01 -0.55 8.37 8.08 2kvgA12 LEU 63 HA 0.01 0.07 0.31 -0.75 4.35 3.99 2kvgA12 LEU 63 HB2 0.15 -0.07 0.09 -0.04 1.64 1.77 2kvgA12 LEU 63 HB3 -0.13 0.07 -0.10 -0.04 1.64 1.44 2kvgA12 LEU 63 HG -0.10 0.03 0.07 -0.04 1.64 1.61 2kvgA12 LEU 63 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 2kvgA12 LEU 63 HD23 -0.23 0.01 0.01 -0.04 0.89 0.64 2kvgA12 CYS 64 H 0.15 -0.12 -0.82 -0.55 8.50 7.15 2kvgA12 CYS 64 HA 0.11 0.21 0.85 -0.75 4.58 5.00 2kvgA12 CYS 64 HB2 0.09 0.02 -0.12 -0.04 2.97 2.92 2kvgA12 CYS 64 HB3 0.33 0.01 -0.12 -0.04 2.97 3.15 2kvgA12 ARG 65 H 0.06 0.04 -0.02 -0.55 8.46 7.99 2kvgA12 ARG 65 HA 0.02 -0.05 0.39 -0.75 4.34 3.95 2kvgA12 ARG 65 HB2 0.03 0.04 -0.44 -0.04 1.90 1.49 2kvgA12 ARG 65 HB3 0.02 0.01 0.51 -0.04 1.80 2.29 2kvgA12 ARG 65 HG2 0.02 -0.02 0.02 -0.04 1.67 1.64 2kvgA12 ARG 65 HG3 0.01 -0.03 0.02 -0.04 1.67 1.63 2kvgA12 ARG 65 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 2kvgA12 ARG 65 HD3 0.01 -0.01 -0.17 -0.04 3.22 3.01 2kvgA12 ALA 66 H 0.01 0.42 0.18 -0.55 8.40 8.46 2kvgA12 ALA 66 HA -0.00 0.08 0.49 -0.75 4.34 4.15 2kvgA12 ALA 66 HB3 -0.03 -0.01 -0.18 -0.04 1.41 1.16 2kvgA12 GLY 67 H -0.01 0.20 0.09 -0.55 8.43 8.18 2kvgA12 GLY 67 HA2 0.02 0.35 1.04 -0.51 4.01 4.91 2kvgA12 GLY 67 HA3 0.01 -0.00 0.21 -0.51 4.01 3.72 2kvgA12 CYS 68 H 0.04 0.60 0.21 -0.55 8.50 8.80 2kvgA12 CYS 68 HA -0.00 0.24 0.99 -0.75 4.58 5.06 2kvgA12 CYS 68 HB2 -0.05 0.04 0.09 -0.04 2.97 3.01 2kvgA12 CYS 68 HB3 -0.04 0.00 0.08 -0.04 2.97 2.97 2kvgA12 PRO 69 HA 0.06 0.04 0.47 -0.51 4.44 4.50 2kvgA12 PRO 69 HB2 0.02 0.02 0.05 -0.04 2.28 2.33 2kvgA12 PRO 69 HB3 0.02 0.06 0.12 -0.04 2.02 2.18 2kvgA12 PRO 69 HG2 0.01 0.00 0.06 -0.04 2.03 2.06 2kvgA12 PRO 69 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 2kvgA12 PRO 69 HD2 0.00 0.08 0.27 -0.04 3.68 3.98 2kvgA12 PRO 69 HD3 0.01 0.26 0.16 -0.04 3.65 4.03 2kvgA12 SER 70 H 0.01 0.10 -0.25 -0.55 8.46 7.76 2kvgA12 SER 70 HA 0.02 0.22 0.92 -0.75 4.49 4.90 2kvgA12 SER 70 HB2 -0.01 0.05 0.09 -0.04 3.95 4.05 2kvgA12 SER 70 HB3 -0.02 -0.23 -0.02 -0.04 3.93 3.62 2kvgA12 LEU 71 H 0.01 0.22 0.17 -0.55 8.37 8.22 2kvgA12 LEU 71 HA -0.25 0.17 0.58 -0.75 4.35 4.10 2kvgA12 LEU 71 HB2 0.05 0.07 0.10 -0.04 1.64 1.82 2kvgA12 LEU 71 HB3 -0.02 0.02 0.03 -0.04 1.64 1.62 2kvgA12 LEU 71 HG -0.46 0.04 0.02 -0.04 1.64 1.21 2kvgA12 LEU 71 HD13 0.11 0.02 -0.02 -0.04 0.93 1.00 2kvgA12 LEU 71 HD23 -0.16 -0.01 -0.08 -0.04 0.89 0.60 2kvgA12 ALA 72 H -0.03 0.08 0.02 -0.55 8.40 7.92 2kvgA12 ALA 72 HA -0.03 0.12 0.35 -0.75 4.34 4.02 2kvgA12 ALA 72 HB3 -0.02 0.03 0.05 -0.04 1.41 1.44 2kvgA12 SER 73 H -0.05 0.02 -0.43 -0.55 8.46 7.46 2kvgA12 SER 73 HA -0.03 0.12 0.42 -0.75 4.49 4.24 2kvgA12 SER 73 HB2 -0.04 0.07 0.00 -0.04 3.95 3.94 2kvgA12 SER 73 HB3 -0.03 -0.03 0.05 -0.04 3.93 3.88 2kvgA12 MET 74 H -0.12 0.26 -0.12 -0.55 8.47 7.94 2kvgA12 MET 74 HA -0.18 0.04 0.38 -0.75 4.52 4.01 2kvgA12 MET 74 HB2 -0.27 0.11 0.19 -0.04 2.15 2.14 2kvgA12 MET 74 HB3 -0.40 0.04 0.02 -0.04 2.03 1.64 2kvgA12 MET 74 HG2 -0.50 -0.03 0.05 -0.04 2.63 2.10 2kvgA12 MET 74 HG3 -0.31 0.00 0.03 -0.04 2.56 2.24 2kvgA12 MET 74 HE3 -0.26 0.00 -0.07 -0.04 2.10 1.73 2kvgA12 GLN 75 H -0.11 0.75 -0.32 -0.55 8.47 8.25 2kvgA12 GLN 75 HA -0.04 -0.00 0.39 -0.75 4.36 3.95 2kvgA12 GLN 75 HB2 -0.06 -0.07 0.03 -0.04 2.15 2.01 2kvgA12 GLN 75 HB3 -0.05 0.10 0.13 -0.04 2.02 2.16 2kvgA12 GLN 75 HG2 -0.03 0.05 -0.35 -0.04 2.40 2.03 2kvgA12 GLN 75 HG3 -0.03 -0.04 -0.01 -0.04 2.39 2.27 2kvgA12 GLN 75 HE21 -0.03 -0.00 -0.01 -0.04 6.97 6.90 2kvgA12 GLN 75 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.57 2kvgA12 ALA 76 H -0.03 0.42 -0.36 -0.55 8.40 7.88 2kvgA12 ALA 76 HA -0.02 0.03 0.44 -0.75 4.34 4.03 2kvgA12 ALA 76 HB3 -0.01 0.03 0.12 -0.04 1.41 1.50 2kvgA12 HIS 77 H 0.07 0.34 -0.37 -0.55 8.41 7.90 2kvgA12 HIS 77 HA -0.09 0.08 0.53 -0.75 4.63 4.40 2kvgA12 HIS 77 HB2 -0.12 -0.02 0.05 -0.04 3.26 3.13 2kvgA12 HIS 77 HB3 -0.14 0.03 0.14 -0.04 3.20 3.20 2kvgA12 HIS 77 HD2 -0.34 0.02 -0.10 -0.04 6.97 6.50 2kvgA12 HIS 77 HE1 -0.31 -0.02 -0.08 -0.04 7.75 7.30 2kvgA12 MET 78 H 0.00 0.41 -0.22 -0.55 8.47 8.11 2kvgA12 MET 78 HA -0.56 0.01 0.35 -0.75 4.52 3.57 2kvgA12 MET 78 HB2 -0.05 0.30 0.19 -0.04 2.15 2.55 2kvgA12 MET 78 HB3 -0.06 -0.02 -0.02 -0.04 2.03 1.89 2kvgA12 MET 78 HG2 0.06 -0.03 0.03 -0.04 2.63 2.65 2kvgA12 MET 78 HG3 0.00 -0.04 0.01 -0.04 2.56 2.49 2kvgA12 MET 78 HE3 0.11 -0.00 0.03 -0.04 2.10 2.20 2kvgA12 ARG 79 H -0.12 0.27 -0.71 -0.55 8.46 7.34 2kvgA12 ARG 79 HA -0.05 0.03 0.33 -0.75 4.34 3.88 2kvgA12 ARG 79 HB2 -0.04 -0.01 0.07 -0.04 1.90 1.87 2kvgA12 ARG 79 HB3 -0.05 0.12 0.01 -0.04 1.80 1.83 2kvgA12 ARG 79 HG2 -0.03 -0.02 0.12 -0.04 1.67 1.70 2kvgA12 ARG 79 HG3 -0.02 -0.04 0.03 -0.04 1.67 1.59 2kvgA12 ARG 79 HD2 -0.02 -0.01 -0.05 -0.04 3.22 3.10 2kvgA12 ARG 79 HD3 -0.03 0.05 -0.32 -0.04 3.22 2.89 2kvgA12 GLY 80 H -0.21 0.66 -0.45 -0.55 8.43 7.88 2kvgA12 GLY 80 HA2 -0.02 0.10 0.75 -0.51 4.01 4.33 2kvgA12 GLY 80 HA3 -0.04 -0.01 0.30 -0.51 4.01 3.74 2kvgA12 HIS 81 H -0.18 0.25 -0.22 -0.55 8.41 7.71 2kvgA12 HIS 81 HA -0.08 0.07 0.48 -0.75 4.63 4.34 2kvgA12 HIS 81 HB2 -0.27 0.01 0.18 -0.04 3.26 3.14 2kvgA12 HIS 81 HB3 -0.07 -0.01 0.22 -0.04 3.20 3.30 2kvgA12 HIS 81 HD2 0.16 -0.04 -0.02 -0.04 6.97 7.02 2kvgA12 HIS 81 HE1 0.18 0.03 -0.18 -0.04 7.75 7.73 2kvgA12 SER 82 H 0.01 0.47 -0.71 -0.55 8.46 7.68 2kvgA12 SER 82 HA -0.00 0.05 0.04 -0.75 4.49 3.83 2kvgA12 SER 82 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 2kvgA12 SER 82 HB3 -0.01 -0.04 0.04 -0.04 3.93 3.88