============================================================================= 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 1.445 -5.047 -5.478 -99.200 -91.000 HIS 22 0.900 -2.170 3.429 1.946 -99.200 -91.000 HIS 26 0.900 -1.475 6.658 -0.318 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kvgA11 ALA 56 HA -0.00 -0.05 0.15 -0.75 4.34 3.68 2kvgA11 ALA 56 HB3 -0.01 -0.01 0.06 -0.04 1.41 1.41 2kvgA11 ALA 57 H -0.00 0.04 -0.02 -0.55 8.40 7.88 2kvgA11 ALA 57 HA -0.02 0.09 0.37 -0.75 4.34 4.04 2kvgA11 ALA 57 HB3 0.01 -0.03 -0.09 -0.04 1.41 1.25 2kvgA11 PRO 58 HA -0.19 0.08 0.32 -0.51 4.44 4.15 2kvgA11 PRO 58 HB2 -0.18 -0.06 0.13 -0.04 2.28 2.13 2kvgA11 PRO 58 HB3 -0.28 0.04 0.10 -0.04 2.02 1.83 2kvgA11 PRO 58 HG2 -0.03 -0.02 0.10 -0.04 2.03 2.03 2kvgA11 PRO 58 HG3 -0.07 0.07 0.10 -0.04 2.03 2.08 2kvgA11 PRO 58 HD2 -0.01 0.04 0.05 -0.04 3.68 3.72 2kvgA11 PRO 58 HD3 -0.03 0.18 0.16 -0.04 3.65 3.91 2kvgA11 TYR 59 H 0.01 0.15 -0.15 -0.55 8.29 7.74 2kvgA11 TYR 59 HA 0.02 0.19 0.83 -0.75 4.56 4.85 2kvgA11 TYR 59 HB2 0.03 0.27 0.26 -0.04 3.06 3.58 2kvgA11 TYR 59 HB3 0.04 -0.04 0.06 -0.04 2.98 2.99 2kvgA11 TYR 59 HD2 0.02 0.09 -0.09 -0.04 7.15 7.13 2kvgA11 TYR 59 HE2 0.01 -0.01 -0.06 -0.04 6.85 6.75 2kvgA11 ARG 60 H 0.08 0.33 -0.08 -0.55 8.46 8.25 2kvgA11 ARG 60 HA 0.08 0.27 0.98 -0.75 4.34 4.91 2kvgA11 ARG 60 HB2 0.03 0.09 -0.09 -0.04 1.90 1.88 2kvgA11 ARG 60 HB3 0.04 -0.01 0.15 -0.04 1.80 1.94 2kvgA11 ARG 60 HG2 0.03 -0.04 -0.15 -0.04 1.67 1.46 2kvgA11 ARG 60 HG3 0.02 -0.01 -0.08 -0.04 1.67 1.56 2kvgA11 ARG 60 HD2 0.04 -0.08 -0.47 -0.04 3.22 2.67 2kvgA11 ARG 60 HD3 0.04 0.23 -0.34 -0.04 3.22 3.11 2kvgA11 CYS 61 H 0.12 0.38 0.10 -0.55 8.50 8.55 2kvgA11 CYS 61 HA 0.11 0.13 0.56 -0.75 4.58 4.63 2kvgA11 CYS 61 HB2 0.17 0.05 0.04 -0.04 2.97 3.19 2kvgA11 CYS 61 HB3 0.22 0.05 0.14 -0.04 2.97 3.34 2kvgA11 PRO 62 HA 0.05 0.12 0.50 -0.51 4.44 4.60 2kvgA11 PRO 62 HB2 0.04 0.05 -0.02 -0.04 2.28 2.31 2kvgA11 PRO 62 HB3 0.04 0.08 0.09 -0.04 2.02 2.18 2kvgA11 PRO 62 HG2 0.05 -0.01 0.13 -0.04 2.03 2.16 2kvgA11 PRO 62 HG3 0.04 0.09 0.12 -0.04 2.03 2.25 2kvgA11 PRO 62 HD2 0.09 0.02 0.29 -0.04 3.68 4.04 2kvgA11 PRO 62 HD3 0.07 0.51 0.44 -0.04 3.65 4.62 2kvgA11 LEU 63 H 0.12 0.17 0.00 -0.55 8.37 8.11 2kvgA11 LEU 63 HA 0.09 0.06 0.30 -0.75 4.35 4.04 2kvgA11 LEU 63 HB2 0.28 -0.04 0.01 -0.04 1.64 1.85 2kvgA11 LEU 63 HB3 0.30 0.03 -0.06 -0.04 1.64 1.87 2kvgA11 LEU 63 HG 0.07 -0.03 0.06 -0.04 1.64 1.70 2kvgA11 LEU 63 HD13 0.00 0.00 0.01 -0.04 0.93 0.90 2kvgA11 LEU 63 HD23 0.06 0.00 0.03 -0.04 0.89 0.95 2kvgA11 CYS 64 H 0.11 -0.16 -1.03 -0.55 8.50 6.88 2kvgA11 CYS 64 HA -0.06 0.20 0.84 -0.75 4.58 4.81 2kvgA11 CYS 64 HB2 -0.22 0.02 -0.06 -0.04 2.97 2.66 2kvgA11 CYS 64 HB3 -0.49 -0.02 -0.23 -0.04 2.97 2.19 2kvgA11 ARG 65 H 0.04 0.07 0.07 -0.55 8.46 8.09 2kvgA11 ARG 65 HA 0.01 -0.04 0.36 -0.75 4.34 3.92 2kvgA11 ARG 65 HB2 -0.01 0.02 -0.39 -0.04 1.90 1.47 2kvgA11 ARG 65 HB3 -0.03 0.04 0.52 -0.04 1.80 2.29 2kvgA11 ARG 65 HG2 -0.01 -0.04 0.05 -0.04 1.67 1.63 2kvgA11 ARG 65 HG3 -0.01 -0.05 0.04 -0.04 1.67 1.61 2kvgA11 ARG 65 HD2 0.01 -0.03 -0.00 -0.04 3.22 3.15 2kvgA11 ARG 65 HD3 0.01 0.09 -0.01 -0.04 3.22 3.27 2kvgA11 ALA 66 H 0.02 0.46 0.20 -0.55 8.40 8.54 2kvgA11 ALA 66 HA -0.03 0.16 0.73 -0.75 4.34 4.44 2kvgA11 ALA 66 HB3 -0.13 0.01 -0.13 -0.04 1.41 1.12 2kvgA11 GLY 67 H 0.00 0.22 0.14 -0.55 8.43 8.24 2kvgA11 GLY 67 HA2 0.07 0.42 1.06 -0.51 4.01 5.05 2kvgA11 GLY 67 HA3 0.03 -0.03 0.25 -0.51 4.01 3.75 2kvgA11 CYS 68 H 0.13 0.56 0.21 -0.55 8.50 8.85 2kvgA11 CYS 68 HA 0.06 0.21 0.89 -0.75 4.58 4.98 2kvgA11 CYS 68 HB2 0.05 0.06 -0.17 -0.04 2.97 2.87 2kvgA11 CYS 68 HB3 0.09 0.02 0.09 -0.04 2.97 3.13 2kvgA11 PRO 69 HA 0.08 0.06 0.49 -0.51 4.44 4.56 2kvgA11 PRO 69 HB2 0.04 0.03 0.04 -0.04 2.28 2.35 2kvgA11 PRO 69 HB3 0.03 0.06 0.12 -0.04 2.02 2.18 2kvgA11 PRO 69 HG2 0.04 0.00 0.06 -0.04 2.03 2.09 2kvgA11 PRO 69 HG3 0.03 0.09 0.08 -0.04 2.03 2.18 2kvgA11 PRO 69 HD2 0.05 0.09 0.26 -0.04 3.68 4.03 2kvgA11 PRO 69 HD3 0.04 0.22 0.14 -0.04 3.65 4.00 2kvgA11 SER 70 H 0.09 0.10 -0.22 -0.55 8.46 7.89 2kvgA11 SER 70 HA 0.09 0.22 0.92 -0.75 4.49 4.96 2kvgA11 SER 70 HB2 0.04 0.12 0.04 -0.04 3.95 4.11 2kvgA11 SER 70 HB3 0.04 0.03 0.11 -0.04 3.93 4.07 2kvgA11 LEU 71 H 0.05 0.22 0.17 -0.55 8.37 8.26 2kvgA11 LEU 71 HA -0.23 0.17 0.54 -0.75 4.35 4.08 2kvgA11 LEU 71 HB2 -0.06 0.07 0.11 -0.04 1.64 1.72 2kvgA11 LEU 71 HB3 -0.07 0.01 0.03 -0.04 1.64 1.58 2kvgA11 LEU 71 HG -0.65 0.05 0.02 -0.04 1.64 1.02 2kvgA11 LEU 71 HD13 -0.11 0.02 -0.01 -0.04 0.93 0.79 2kvgA11 LEU 71 HD23 -0.16 -0.01 -0.05 -0.04 0.89 0.63 2kvgA11 ALA 72 H -0.01 0.08 -0.01 -0.55 8.40 7.92 2kvgA11 ALA 72 HA -0.02 0.13 0.37 -0.75 4.34 4.06 2kvgA11 ALA 72 HB3 0.00 0.03 0.06 -0.04 1.41 1.46 2kvgA11 SER 73 H 0.01 0.04 -0.28 -0.55 8.46 7.69 2kvgA11 SER 73 HA 0.01 0.12 0.46 -0.75 4.49 4.33 2kvgA11 SER 73 HB2 0.02 0.00 0.03 -0.04 3.95 3.96 2kvgA11 SER 73 HB3 0.02 0.06 0.01 -0.04 3.93 3.98 2kvgA11 MET 74 H -0.01 0.18 -0.39 -0.55 8.47 7.71 2kvgA11 MET 74 HA 0.07 0.04 0.40 -0.75 4.52 4.29 2kvgA11 MET 74 HB2 -0.02 0.21 0.18 -0.04 2.15 2.48 2kvgA11 MET 74 HB3 -0.16 0.02 0.13 -0.04 2.03 1.98 2kvgA11 MET 74 HG2 0.08 -0.05 0.07 -0.04 2.63 2.69 2kvgA11 MET 74 HG3 0.06 0.04 0.04 -0.04 2.56 2.65 2kvgA11 MET 74 HE3 0.09 0.01 -0.08 -0.04 2.10 2.08 2kvgA11 GLN 75 H -0.05 0.69 -0.20 -0.55 8.47 8.37 2kvgA11 GLN 75 HA -0.06 0.03 0.42 -0.75 4.36 3.99 2kvgA11 GLN 75 HB2 -0.07 0.03 0.10 -0.04 2.15 2.17 2kvgA11 GLN 75 HB3 -0.03 0.10 0.06 -0.04 2.02 2.11 2kvgA11 GLN 75 HG2 -0.05 -0.03 0.04 -0.04 2.40 2.32 2kvgA11 GLN 75 HG3 -0.06 -0.01 0.02 -0.04 2.39 2.29 2kvgA11 GLN 75 HE21 -0.03 0.00 -0.05 -0.04 6.97 6.85 2kvgA11 GLN 75 HE22 -0.02 -0.01 -0.04 -0.04 7.69 7.58 2kvgA11 ALA 76 H 0.01 0.28 -0.43 -0.55 8.40 7.71 2kvgA11 ALA 76 HA 0.01 0.04 0.40 -0.75 4.34 4.04 2kvgA11 ALA 76 HB3 0.03 0.03 0.10 -0.04 1.41 1.53 2kvgA11 HIS 77 H 0.12 0.31 -0.31 -0.55 8.41 7.98 2kvgA11 HIS 77 HA 0.04 0.09 0.53 -0.75 4.63 4.53 2kvgA11 HIS 77 HB2 0.01 -0.03 0.04 -0.04 3.26 3.25 2kvgA11 HIS 77 HB3 0.03 0.08 0.15 -0.04 3.20 3.41 2kvgA11 HIS 77 HD2 0.08 -0.03 -0.09 -0.04 6.97 6.88 2kvgA11 HIS 77 HE1 -0.71 0.02 -0.13 -0.04 7.75 6.88 2kvgA11 MET 78 H -0.05 0.43 -0.10 -0.55 8.47 8.20 2kvgA11 MET 78 HA -0.36 0.14 0.47 -0.75 4.52 4.02 2kvgA11 MET 78 HB2 -0.10 0.03 0.19 -0.04 2.15 2.22 2kvgA11 MET 78 HB3 -0.17 -0.02 0.03 -0.04 2.03 1.83 2kvgA11 MET 78 HG2 -0.16 -0.02 0.04 -0.04 2.63 2.46 2kvgA11 MET 78 HG3 -0.07 0.14 0.03 -0.04 2.56 2.63 2kvgA11 MET 78 HE3 -0.11 -0.00 0.01 -0.04 2.10 1.95 2kvgA11 ARG 79 H -0.05 0.40 -0.41 -0.55 8.46 7.85 2kvgA11 ARG 79 HA -0.05 0.00 0.34 -0.75 4.34 3.88 2kvgA11 ARG 79 HB2 -0.02 0.01 0.09 -0.04 1.90 1.93 2kvgA11 ARG 79 HB3 -0.00 0.14 0.03 -0.04 1.80 1.93 2kvgA11 ARG 79 HG2 -0.02 -0.02 0.09 -0.04 1.67 1.68 2kvgA11 ARG 79 HG3 -0.01 -0.06 0.01 -0.04 1.67 1.56 2kvgA11 ARG 79 HD2 0.01 0.11 -0.49 -0.04 3.22 2.81 2kvgA11 ARG 79 HD3 -0.00 -0.04 -0.05 -0.04 3.22 3.08 2kvgA11 GLY 80 H 0.01 0.30 -0.66 -0.55 8.43 7.53 2kvgA11 GLY 80 HA2 0.04 0.05 0.59 -0.51 4.01 4.18 2kvgA11 GLY 80 HA3 0.09 -0.02 0.29 -0.51 4.01 3.85 2kvgA11 HIS 81 H 0.00 0.41 -0.39 -0.55 8.41 7.88 2kvgA11 HIS 81 HA -0.03 -0.00 0.48 -0.75 4.63 4.32 2kvgA11 HIS 81 HB2 0.00 -0.05 0.04 -0.04 3.26 3.22 2kvgA11 HIS 81 HB3 0.02 0.04 -0.42 -0.04 3.20 2.80 2kvgA11 HIS 81 HD2 0.02 0.02 -0.25 -0.04 6.97 6.71 2kvgA11 HIS 81 HE1 -0.57 -0.06 -0.16 -0.04 7.75 6.92 2kvgA11 SER 82 H -0.11 0.11 0.02 -0.55 8.46 7.93 2kvgA11 SER 82 HA -0.44 0.23 0.73 -0.75 4.49 4.25 2kvgA11 SER 82 HB2 -0.13 0.05 -0.14 -0.04 3.95 3.69 2kvgA11 SER 82 HB3 -0.10 -0.03 0.05 -0.04 3.93 3.80