============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 3 0.900 13.831 1.810 0.374 -99.200 -91.000 HIS 11 0.900 8.843 2.972 -1.545 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kakA9 GLY 31 HA2 0.03 -0.07 0.19 -0.51 4.01 3.64 2kakA9 GLY 31 HA3 0.03 -0.02 0.13 -0.51 4.01 3.63 2kakA9 GLU 32 H 0.06 0.11 0.11 -0.55 8.60 8.33 2kakA9 GLU 32 HA 0.07 0.18 0.83 -0.75 4.29 4.62 2kakA9 GLU 32 HB2 0.04 -0.03 -0.01 -0.04 2.09 2.04 2kakA9 GLU 32 HB3 0.04 0.02 0.08 -0.04 1.99 2.09 2kakA9 GLU 32 HG2 0.03 -0.03 -0.18 -0.04 2.34 2.11 2kakA9 GLU 32 HG3 0.02 -0.01 -0.05 -0.04 2.34 2.26 2kakA9 HIS 33 H 0.12 0.21 0.13 -0.55 8.41 8.33 2kakA9 HIS 33 HA 0.01 0.14 0.75 -0.75 4.63 4.77 2kakA9 HIS 33 HB2 0.17 0.03 -0.11 -0.04 3.26 3.31 2kakA9 HIS 33 HB3 -0.04 0.07 -0.13 -0.04 3.20 3.06 2kakA9 HIS 33 HD2 0.04 0.28 0.00 -0.04 6.97 7.25 2kakA9 HIS 33 HE1 0.07 -0.04 -0.10 -0.04 7.75 7.63 2kakA9 THR 34 H -0.34 0.06 0.11 -0.55 8.28 7.57 2kakA9 THR 34 HA -0.10 0.09 0.58 -0.75 4.39 4.21 2kakA9 THR 34 HB -0.14 0.07 -0.19 -0.04 4.32 4.01 2kakA9 THR 34 HG23 -0.08 0.04 -0.04 -0.04 1.22 1.10 2kakA9 THR 35 H -0.10 0.28 0.23 -0.55 8.28 8.14 2kakA9 THR 35 HA -0.24 0.10 0.76 -0.75 4.39 4.25 2kakA9 THR 35 HB -0.08 -0.08 -0.29 -0.04 4.32 3.83 2kakA9 THR 35 HG23 -0.41 0.02 -0.32 -0.04 1.22 0.46 2kakA9 CYS 36 H -0.07 0.27 -0.01 -0.55 8.50 8.15 2kakA9 CYS 36 HA -0.03 0.06 0.41 -0.75 4.58 4.27 2kakA9 CYS 36 HB2 -0.01 0.05 0.07 -0.04 2.97 3.03 2kakA9 CYS 36 HB3 -0.01 0.08 0.13 -0.04 2.97 3.13 2kakA9 GLY 37 H -0.02 0.21 0.22 -0.55 8.43 8.29 2kakA9 GLY 37 HA2 -0.01 0.11 0.25 -0.51 4.01 3.85 2kakA9 GLY 37 HA3 -0.01 0.03 0.31 -0.51 4.01 3.84 2kakA9 CYS 38 H -0.00 0.02 -0.45 -0.55 8.50 7.52 2kakA9 CYS 38 HA 0.00 0.08 0.56 -0.75 4.58 4.46 2kakA9 CYS 38 HB2 0.00 0.31 0.04 -0.04 2.97 3.29 2kakA9 CYS 38 HB3 0.00 -0.25 0.12 -0.04 2.97 2.80 2kakA9 GLY 39 H -0.00 0.34 -0.38 -0.55 8.43 7.84 2kakA9 GLY 39 HA2 0.00 -0.05 0.13 -0.51 4.01 3.58 2kakA9 GLY 39 HA3 0.01 0.08 0.40 -0.51 4.01 3.99 2kakA9 GLU 40 H 0.00 0.36 -0.01 -0.55 8.60 8.41 2kakA9 GLU 40 HA 0.07 0.06 0.41 -0.75 4.29 4.08 2kakA9 GLU 40 HB2 0.03 0.23 -0.29 -0.04 2.09 2.01 2kakA9 GLU 40 HB3 0.03 -0.07 -0.11 -0.04 1.99 1.80 2kakA9 GLU 40 HG2 0.06 0.09 -0.16 -0.04 2.34 2.29 2kakA9 GLU 40 HG3 0.05 0.01 0.06 -0.04 2.34 2.42 2kakA9 HIS 41 H 0.22 0.15 0.07 -0.55 8.41 8.30 2kakA9 HIS 41 HA 0.03 0.02 0.47 -0.75 4.63 4.40 2kakA9 HIS 41 HB2 0.02 -0.07 0.11 -0.04 3.26 3.28 2kakA9 HIS 41 HB3 0.03 0.23 0.02 -0.04 3.20 3.43 2kakA9 HIS 41 HD2 0.07 0.25 0.10 -0.04 6.97 7.35 2kakA9 HIS 41 HE1 0.09 -0.01 -0.09 -0.04 7.75 7.70 2kakA9 CYS 42 H 0.00 0.30 0.31 -0.55 8.50 8.56 2kakA9 CYS 42 HA 0.05 0.07 0.62 -0.75 4.58 4.56 2kakA9 CYS 42 HB2 0.02 0.22 -0.19 -0.04 2.97 2.98 2kakA9 CYS 42 HB3 -0.00 -0.07 -0.05 -0.04 2.97 2.80 2kakA9 GLY 43 H 0.02 0.40 0.24 -0.55 8.43 8.55 2kakA9 GLY 43 HA2 0.02 0.10 0.21 -0.51 4.01 3.83 2kakA9 GLY 43 HA3 0.01 0.13 0.35 -0.51 4.01 3.99 2kakA9 CYS 44 H 0.00 0.03 -0.39 -0.55 8.50 7.60 2kakA9 CYS 44 HA -0.01 0.13 0.40 -0.75 4.58 4.35 2kakA9 CYS 44 HB2 -0.01 -0.04 0.06 -0.04 2.97 2.94 2kakA9 CYS 44 HB3 -0.00 0.09 -0.02 -0.04 2.97 3.00 2kakA9 ASN 45 H -0.01 0.36 -0.92 -0.55 8.53 7.41 2kakA9 ASN 45 HA -0.04 0.12 0.49 -0.75 4.76 4.58 2kakA9 ASN 45 HB2 -0.06 -0.07 -0.09 -0.04 2.88 2.62 2kakA9 ASN 45 HB3 -0.09 -0.03 -0.45 -0.04 2.79 2.18 2kakA9 ASN 45 HD21 -0.06 -0.02 -0.13 -0.04 7.03 6.77 2kakA9 ASN 45 HD22 -0.04 -0.02 -0.11 -0.04 7.74 7.52 2kakA9 PRO 46 HA -0.00 0.04 0.55 -0.51 4.44 4.52 2kakA9 PRO 46 HB2 -0.02 0.00 0.06 -0.04 2.28 2.29 2kakA9 PRO 46 HB3 -0.01 0.07 0.13 -0.04 2.02 2.17 2kakA9 PRO 46 HG2 -0.03 -0.02 0.13 -0.04 2.03 2.08 2kakA9 PRO 46 HG3 -0.01 0.04 0.07 -0.04 2.03 2.09 2kakA9 PRO 46 HD2 -0.03 0.08 0.05 -0.04 3.68 3.74 2kakA9 PRO 46 HD3 -0.02 0.23 -0.05 -0.04 3.65 3.78 2kakA9 CYS 47 H 0.00 0.16 0.34 -0.55 8.50 8.45 2kakA9 CYS 47 HA -0.15 0.19 0.92 -0.75 4.58 4.78 2kakA9 CYS 47 HB2 -0.44 -0.11 0.14 -0.04 2.97 2.52 2kakA9 CYS 47 HB3 -0.18 0.23 0.14 -0.04 2.97 3.13 2kakA9 ALA 48 H -0.24 0.19 0.18 -0.55 8.40 7.99 2kakA9 ALA 48 HA 0.01 0.11 0.22 -0.75 4.34 3.92 2kakA9 ALA 48 HB3 0.04 0.03 0.12 -0.04 1.41 1.55 2kakA9 CYS 49 H 0.20 -0.07 -0.61 -0.55 8.50 7.47 2kakA9 CYS 49 HA 0.10 0.23 0.84 -0.75 4.58 5.00 2kakA9 CYS 49 HB2 0.05 0.06 0.10 -0.04 2.97 3.14 2kakA9 CYS 49 HB3 0.22 0.01 -0.05 -0.04 2.97 3.11 2kakA9 GLY 50 H 0.11 0.29 0.04 -0.55 8.43 8.31 2kakA9 GLY 50 HA2 0.07 -0.02 0.36 -0.51 4.01 3.91 2kakA9 GLY 50 HA3 0.05 0.07 0.25 -0.51 4.01 3.86 2kakA9 ARG 51 H 0.14 -0.08 -0.50 -0.55 8.46 7.46 2kakA9 ARG 51 HA 0.01 0.12 0.52 -0.75 4.34 4.23 2kakA9 ARG 51 HB2 -0.08 0.07 -0.00 -0.04 1.90 1.85 2kakA9 ARG 51 HB3 -0.27 -0.09 0.00 -0.04 1.80 1.41 2kakA9 ARG 51 HG2 -0.10 -0.05 -0.35 -0.04 1.67 1.13 2kakA9 ARG 51 HG3 -0.07 0.05 -0.06 -0.04 1.67 1.56 2kakA9 ARG 51 HD2 -0.37 -0.05 -0.09 -0.04 3.22 2.67 2kakA9 ARG 51 HD3 -0.13 -0.00 -0.09 -0.04 3.22 2.96 2kakA9 GLU 52 H 0.02 0.32 0.11 -0.55 8.60 8.50 2kakA9 GLU 52 HA 0.07 0.01 0.51 -0.75 4.29 4.12 2kakA9 GLU 52 HB2 0.03 0.07 0.05 -0.04 2.09 2.20 2kakA9 GLU 52 HB3 0.04 -0.03 -0.02 -0.04 1.99 1.93 2kakA9 GLU 52 HG2 0.07 -0.14 -0.28 -0.04 2.34 1.95 2kakA9 GLU 52 HG3 0.07 0.09 -0.90 -0.04 2.34 1.56 2kakA9 GLY 53 H 0.03 0.09 -0.00 -0.55 8.43 8.00 2kakA9 GLY 53 HA2 0.00 0.10 0.43 -0.51 4.01 4.04 2kakA9 GLY 53 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 2kakA9 THR 54 H 0.00 0.08 0.08 -0.55 8.28 7.89 2kakA9 THR 54 HA 0.00 0.14 0.31 -0.75 4.39 4.09 2kakA9 THR 54 HB 0.00 -0.03 0.13 -0.04 4.32 4.38 2kakA9 THR 54 HG23 0.00 0.01 -0.12 -0.04 1.22 1.07 2kakA9 PRO 55 HA 0.01 -0.01 -0.15 -0.51 4.44 3.78 2kakA9 PRO 55 HB2 0.01 -0.10 -0.40 -0.04 2.28 1.75 2kakA9 PRO 55 HB3 0.01 -0.07 -0.32 -0.04 2.02 1.59 2kakA9 PRO 55 HG2 0.01 -0.06 0.11 -0.04 2.03 2.04 2kakA9 PRO 55 HG3 0.01 0.14 0.08 -0.04 2.03 2.21 2kakA9 PRO 55 HD2 0.01 0.00 0.15 -0.04 3.68 3.80 2kakA9 PRO 55 HD3 0.01 0.36 0.14 -0.04 3.65 4.12 2kakA9 SER 56 H 0.01 0.32 0.15 -0.55 8.46 8.40 2kakA9 SER 56 HA 0.00 0.02 0.45 -0.75 4.49 4.21 2kakA9 SER 56 HB2 0.01 0.06 0.16 -0.04 3.95 4.14 2kakA9 SER 56 HB3 0.00 -0.05 0.02 -0.04 3.93 3.86 2kakA9 GLY 57 H 0.00 0.35 0.26 -0.55 8.43 8.50 2kakA9 GLY 57 HA2 0.00 0.04 0.36 -0.51 4.01 3.90 2kakA9 GLY 57 HA3 0.00 0.11 0.35 -0.51 4.01 3.96 2kakA9 ARG 58 H 0.00 0.07 -0.26 -0.55 8.46 7.72 2kakA9 ARG 58 HA 0.00 0.10 0.25 -0.75 4.34 3.94 2kakA9 ARG 58 HB2 0.00 0.06 0.11 -0.04 1.90 2.02 2kakA9 ARG 58 HB3 0.00 -0.02 0.06 -0.04 1.80 1.79 2kakA9 ARG 58 HG2 0.00 -0.11 -0.08 -0.04 1.67 1.45 2kakA9 ARG 58 HG3 0.00 0.09 -0.30 -0.04 1.67 1.43 2kakA9 ARG 58 HD2 0.00 -0.02 -0.02 -0.04 3.22 3.15 2kakA9 ARG 58 HD3 0.00 0.00 -0.06 -0.04 3.22 3.13 2kakA9 ALA 59 H 0.00 0.24 -0.99 -0.55 8.40 7.11 2kakA9 ALA 59 HA 0.00 0.22 0.79 -0.75 4.34 4.60 2kakA9 ALA 59 HB3 0.00 0.00 0.03 -0.04 1.41 1.40 2kakA9 ASN 60 H 0.00 0.40 0.02 -0.55 8.53 8.41 2kakA9 ASN 60 HA 0.00 0.03 0.38 -0.75 4.76 4.42 2kakA9 ASN 60 HB2 0.00 0.12 0.13 -0.04 2.88 3.10 2kakA9 ASN 60 HB3 0.00 -0.05 0.17 -0.04 2.79 2.87 2kakA9 ASN 60 HD21 0.00 0.23 -0.42 -0.04 7.03 6.80 2kakA9 ASN 60 HD22 0.00 0.04 -0.20 -0.04 7.74 7.54 2kakA9 ARG 61 H 0.00 -0.04 -0.28 -0.55 8.46 7.59 2kakA9 ARG 61 HA 0.00 0.29 0.76 -0.75 4.34 4.64 2kakA9 ARG 61 HB2 0.00 -0.08 0.04 -0.04 1.90 1.83 2kakA9 ARG 61 HB3 0.00 -0.11 0.17 -0.04 1.80 1.82 2kakA9 ARG 61 HG2 0.00 0.01 -0.18 -0.04 1.67 1.47 2kakA9 ARG 61 HG3 0.00 0.00 -0.03 -0.04 1.67 1.60 2kakA9 ARG 61 HD2 0.00 0.17 -0.06 -0.04 3.22 3.29 2kakA9 ARG 61 HD3 0.00 -0.01 0.02 -0.04 3.22 3.20 2kakA9 ARG 62 H 0.00 0.21 0.08 -0.55 8.46 8.21 2kakA9 ARG 62 HA 0.00 0.19 0.37 -0.75 4.34 4.15 2kakA9 ARG 62 HB2 0.00 0.07 0.11 -0.04 1.90 2.04 2kakA9 ARG 62 HB3 0.00 -0.08 -0.01 -0.04 1.80 1.67 2kakA9 ARG 62 HG2 0.00 -0.00 0.03 -0.04 1.67 1.66 2kakA9 ARG 62 HG3 0.00 0.03 0.09 -0.04 1.67 1.75 2kakA9 ARG 62 HD2 0.00 0.05 -0.05 -0.04 3.22 3.18 2kakA9 ARG 62 HD3 0.00 0.04 -0.00 -0.04 3.22 3.22 2kakA9 ALA 63 H 0.00 0.11 -0.69 -0.55 8.40 7.28 2kakA9 ALA 63 HA 0.00 0.01 0.12 -0.75 4.34 3.72 2kakA9 ALA 63 HB3 0.00 0.05 0.06 -0.04 1.41 1.49 2kakA9 ASN 64 H 0.01 -0.04 -0.58 -0.55 8.53 7.37 2kakA9 ASN 64 HA 0.01 0.24 0.72 -0.75 4.76 4.97 2kakA9 ASN 64 HB2 0.01 -0.00 -0.08 -0.04 2.88 2.77 2kakA9 ASN 64 HB3 0.01 -0.06 0.13 -0.04 2.79 2.83 2kakA9 ASN 64 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 2kakA9 ASN 64 HD22 0.01 0.01 -0.06 -0.04 7.74 7.65 2kakA9 CYS 65 H 0.01 0.07 -0.09 -0.55 8.50 7.94 2kakA9 CYS 65 HA 0.01 0.09 0.98 -0.75 4.58 4.91 2kakA9 CYS 65 HB2 0.01 0.04 0.04 -0.04 2.97 3.02 2kakA9 CYS 65 HB3 0.01 0.00 0.12 -0.04 2.97 3.06 2kakA9 SER 66 H 0.02 0.20 0.01 -0.55 8.46 8.14 2kakA9 SER 66 HA 0.01 0.11 0.52 -0.75 4.49 4.38 2kakA9 SER 66 HB2 0.02 -0.01 -0.32 -0.04 3.95 3.59 2kakA9 SER 66 HB3 0.02 0.27 -0.76 -0.04 3.93 3.42 2kakA9 CYS 67 H 0.02 -0.02 -0.02 -0.55 8.50 7.93 2kakA9 CYS 67 HA 0.02 0.02 0.59 -0.75 4.58 4.45 2kakA9 CYS 67 HB2 0.02 0.07 -0.13 -0.04 2.97 2.89 2kakA9 CYS 67 HB3 0.03 0.08 -0.05 -0.04 2.97 2.99 2kakA9 GLY 68 H 0.01 0.05 0.25 -0.55 8.43 8.20 2kakA9 GLY 68 HA2 0.01 0.02 0.64 -0.51 4.01 4.16 2kakA9 GLY 68 HA3 0.01 0.21 0.30 -0.51 4.01 4.02 2kakA9 ALA 69 H 0.01 -0.05 0.12 -0.55 8.40 7.93 2kakA9 ALA 69 HA 0.01 0.01 0.32 -0.75 4.34 3.92 2kakA9 ALA 69 HB3 0.01 0.03 0.08 -0.04 1.41 1.50 2kakA9 ALA 70 H 0.00 0.11 0.24 -0.55 8.40 8.21 2kakA9 ALA 70 HA 0.00 0.02 0.35 -0.75 4.34 3.96 2kakA9 ALA 70 HB3 0.00 0.03 0.08 -0.04 1.41 1.48 2kakA9 CYS 71 H 0.00 0.45 -0.20 -0.55 8.50 8.20 2kakA9 CYS 71 HA 0.00 0.11 0.67 -0.75 4.58 4.61 2kakA9 CYS 71 HB2 0.01 0.02 -0.68 -0.04 2.97 2.27 2kakA9 CYS 71 HB3 0.00 -0.06 0.10 -0.04 2.97 2.98 2kakA9 ASN 72 H 0.00 0.41 -0.13 -0.55 8.53 8.26 2kakA9 ASN 72 HA 0.00 0.08 0.17 -0.75 4.76 4.26 2kakA9 ASN 72 HB2 -0.00 0.01 0.04 -0.04 2.88 2.89 2kakA9 ASN 72 HB3 0.00 0.06 0.03 -0.04 2.79 2.84 2kakA9 ASN 72 HD21 -0.00 0.02 -0.04 -0.04 7.03 6.97 2kakA9 ASN 72 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.65 2kakA9 CYS 73 H -0.00 0.07 -0.37 -0.55 8.50 7.65 2kakA9 CYS 73 HA -0.00 0.03 0.33 -0.75 4.58 4.18 2kakA9 CYS 73 HB2 -0.00 -0.00 0.04 -0.04 2.97 2.96 2kakA9 CYS 73 HB3 -0.00 0.09 0.01 -0.04 2.97 3.02 2kakA9 ALA 74 H -0.00 0.19 0.24 -0.55 8.40 8.28 2kakA9 ALA 74 HA -0.00 0.13 0.36 -0.75 4.34 4.07 2kakA9 ALA 74 HB3 -0.00 0.03 0.15 -0.04 1.41 1.54 2kakA9 SER 75 H -0.00 0.06 -0.15 -0.55 8.46 7.82 2kakA9 SER 75 HA -0.00 0.11 0.31 -0.75 4.49 4.15 2kakA9 SER 75 HB2 -0.00 0.01 0.07 -0.04 3.95 3.99 2kakA9 SER 75 HB3 -0.00 -0.06 -0.03 -0.04 3.93 3.80 2kakA9 CYS 76 H -0.00 0.31 -0.71 -0.55 8.50 7.55 2kakA9 CYS 76 HA 0.00 0.05 0.81 -0.75 4.58 4.69 2kakA9 CYS 76 HB2 0.00 0.15 0.08 -0.04 2.97 3.16 2kakA9 CYS 76 HB3 0.00 0.02 -0.00 -0.04 2.97 2.95 2kakA9 GLY 77 H 0.00 0.30 0.09 -0.55 8.43 8.27 2kakA9 GLY 77 HA2 0.00 -0.02 0.30 -0.51 4.01 3.79 2kakA9 GLY 77 HA3 0.00 0.11 0.37 -0.51 4.01 3.98 2kakA9 SER 78 H 0.00 0.14 -0.10 -0.55 8.46 7.96 2kakA9 SER 78 HA 0.00 0.07 0.22 -0.75 4.49 4.03 2kakA9 SER 78 HB2 0.00 0.05 -0.19 -0.04 3.95 3.77 2kakA9 SER 78 HB3 0.00 -0.04 -0.06 -0.04 3.93 3.79 2kakA9 ALA 79 H 0.00 0.07 -0.07 -0.55 8.40 7.86 2kakA9 ALA 79 HA 0.00 0.21 0.60 -0.75 4.34 4.40 2kakA9 ALA 79 HB3 0.00 -0.03 0.01 -0.04 1.41 1.36 2kakA9 THR 80 H 0.00 0.50 0.39 -0.55 8.28 8.63 2kakA9 THR 80 HA 0.00 0.03 0.46 -0.75 4.39 4.13 2kakA9 THR 80 HB 0.00 -0.00 -0.29 -0.04 4.32 3.99 2kakA9 THR 80 HG23 0.00 0.06 -0.14 -0.04 1.22 1.11 2kakA9 ALA 81 H 0.00 0.26 0.15 -0.55 8.40 8.26 2kakA9 ALA 81 HA 0.00 0.16 0.60 -0.75 4.34 4.34 2kakA9 ALA 81 HB3 0.00 0.03 -0.06 -0.04 1.41 1.34 2kakA9 PRO 82 HA 0.00 0.00 0.40 -0.51 4.44 4.33 2kakA9 PRO 82 HB2 0.00 0.01 0.04 -0.04 2.28 2.29 2kakA9 PRO 82 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2kakA9 PRO 82 HG2 0.00 0.03 0.14 -0.04 2.03 2.16 2kakA9 PRO 82 HG3 0.00 0.05 0.10 -0.04 2.03 2.13 2kakA9 PRO 82 HD2 0.00 0.13 0.23 -0.04 3.68 4.00 2kakA9 PRO 82 HD3 0.00 0.14 0.15 -0.04 3.65 3.91 2kakA9 GLY 83 H 0.00 0.19 0.16 -0.55 8.43 8.24 2kakA9 GLY 83 HA2 0.00 0.09 0.22 -0.51 4.01 3.81 2kakA9 GLY 83 HA3 0.00 0.10 0.21 -0.51 4.01 3.81