============================================================================= 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 13.924 1.673 0.806 -99.200 -91.000 HIS 11 0.900 9.126 3.186 -1.351 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kakA13 GLY 31 HA2 0.02 -0.06 0.13 -0.51 4.01 3.59 2kakA13 GLY 31 HA3 0.03 -0.03 0.15 -0.51 4.01 3.65 2kakA13 GLU 32 H 0.03 0.03 0.06 -0.55 8.60 8.18 2kakA13 GLU 32 HA 0.07 0.00 0.38 -0.75 4.29 3.99 2kakA13 GLU 32 HB2 0.03 -0.04 0.09 -0.04 2.09 2.13 2kakA13 GLU 32 HB3 0.02 0.09 0.01 -0.04 1.99 2.08 2kakA13 GLU 32 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 2kakA13 GLU 32 HG3 0.02 -0.05 0.06 -0.04 2.34 2.33 2kakA13 HIS 33 H 0.13 0.08 0.11 -0.55 8.41 8.18 2kakA13 HIS 33 HA 0.01 0.15 0.68 -0.75 4.63 4.71 2kakA13 HIS 33 HB2 0.17 0.07 0.03 -0.04 3.26 3.49 2kakA13 HIS 33 HB3 -0.06 0.09 -0.08 -0.04 3.20 3.11 2kakA13 HIS 33 HD2 0.04 0.16 -0.01 -0.04 6.97 7.11 2kakA13 HIS 33 HE1 0.07 -0.06 -0.05 -0.04 7.75 7.66 2kakA13 THR 34 H -0.37 0.04 0.09 -0.55 8.28 7.48 2kakA13 THR 34 HA -0.11 0.09 0.60 -0.75 4.39 4.21 2kakA13 THR 34 HB -0.14 0.13 -0.32 -0.04 4.32 3.95 2kakA13 THR 34 HG23 -0.08 0.03 -0.02 -0.04 1.22 1.11 2kakA13 THR 35 H -0.11 0.26 0.18 -0.55 8.28 8.06 2kakA13 THR 35 HA -0.22 0.09 0.52 -0.75 4.39 4.03 2kakA13 THR 35 HB -0.09 -0.01 -0.47 -0.04 4.32 3.71 2kakA13 THR 35 HG23 -0.40 -0.01 -0.40 -0.04 1.22 0.38 2kakA13 CYS 36 H -0.05 0.72 0.18 -0.55 8.50 8.80 2kakA13 CYS 36 HA -0.03 0.07 0.43 -0.75 4.58 4.30 2kakA13 CYS 36 HB2 -0.01 0.11 0.10 -0.04 2.97 3.13 2kakA13 CYS 36 HB3 -0.01 -0.13 0.07 -0.04 2.97 2.85 2kakA13 GLY 37 H -0.02 0.16 0.19 -0.55 8.43 8.22 2kakA13 GLY 37 HA2 -0.01 0.16 0.22 -0.51 4.01 3.87 2kakA13 GLY 37 HA3 -0.01 0.01 0.36 -0.51 4.01 3.86 2kakA13 CYS 38 H -0.01 -0.03 -0.36 -0.55 8.50 7.55 2kakA13 CYS 38 HA 0.00 0.10 0.43 -0.75 4.58 4.35 2kakA13 CYS 38 HB2 0.00 0.31 0.10 -0.04 2.97 3.35 2kakA13 CYS 38 HB3 0.00 -0.21 0.13 -0.04 2.97 2.85 2kakA13 GLY 39 H -0.00 0.54 -0.47 -0.55 8.43 7.96 2kakA13 GLY 39 HA2 0.00 0.03 0.14 -0.51 4.01 3.67 2kakA13 GLY 39 HA3 0.01 0.11 0.61 -0.51 4.01 4.23 2kakA13 GLU 40 H 0.01 0.05 -0.04 -0.55 8.60 8.08 2kakA13 GLU 40 HA 0.07 0.21 0.87 -0.75 4.29 4.68 2kakA13 GLU 40 HB2 0.05 0.04 -0.04 -0.04 2.09 2.10 2kakA13 GLU 40 HB3 0.03 -0.02 -0.24 -0.04 1.99 1.72 2kakA13 GLU 40 HG2 0.05 0.27 -0.81 -0.04 2.34 1.81 2kakA13 GLU 40 HG3 0.03 0.11 -0.23 -0.04 2.34 2.21 2kakA13 HIS 41 H 0.20 0.16 0.05 -0.55 8.41 8.28 2kakA13 HIS 41 HA 0.03 0.10 0.51 -0.75 4.63 4.51 2kakA13 HIS 41 HB2 0.02 -0.06 0.06 -0.04 3.26 3.24 2kakA13 HIS 41 HB3 0.03 0.06 -0.25 -0.04 3.20 2.99 2kakA13 HIS 41 HD2 0.08 0.26 0.05 -0.04 6.97 7.31 2kakA13 HIS 41 HE1 0.08 -0.00 -0.05 -0.04 7.75 7.74 2kakA13 CYS 42 H 0.01 0.29 0.34 -0.55 8.50 8.59 2kakA13 CYS 42 HA 0.04 0.42 0.72 -0.75 4.58 5.01 2kakA13 CYS 42 HB2 0.02 0.08 -0.16 -0.04 2.97 2.87 2kakA13 CYS 42 HB3 0.00 -0.08 0.00 -0.04 2.97 2.85 2kakA13 GLY 43 H 0.02 0.56 0.35 -0.55 8.43 8.81 2kakA13 GLY 43 HA2 0.02 0.12 0.16 -0.51 4.01 3.80 2kakA13 GLY 43 HA3 0.01 0.07 0.39 -0.51 4.01 3.97 2kakA13 CYS 44 H 0.00 0.03 -0.41 -0.55 8.50 7.58 2kakA13 CYS 44 HA -0.01 0.10 0.32 -0.75 4.58 4.25 2kakA13 CYS 44 HB2 -0.01 -0.03 0.07 -0.04 2.97 2.96 2kakA13 CYS 44 HB3 -0.00 0.04 -0.03 -0.04 2.97 2.93 2kakA13 ASN 45 H -0.01 0.35 -0.92 -0.55 8.53 7.40 2kakA13 ASN 45 HA -0.04 0.15 0.49 -0.75 4.76 4.60 2kakA13 ASN 45 HB2 -0.06 -0.09 -0.30 -0.04 2.88 2.38 2kakA13 ASN 45 HB3 -0.09 -0.08 -0.34 -0.04 2.79 2.24 2kakA13 ASN 45 HD21 -0.05 -0.00 -0.00 -0.04 7.03 6.93 2kakA13 ASN 45 HD22 -0.04 -0.06 0.02 -0.04 7.74 7.62 2kakA13 PRO 46 HA -0.00 0.06 0.51 -0.51 4.44 4.50 2kakA13 PRO 46 HB2 -0.01 0.01 0.00 -0.04 2.28 2.23 2kakA13 PRO 46 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 2kakA13 PRO 46 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.05 2kakA13 PRO 46 HG3 -0.01 0.04 0.05 -0.04 2.03 2.07 2kakA13 PRO 46 HD2 -0.03 0.08 0.05 -0.04 3.68 3.74 2kakA13 PRO 46 HD3 -0.01 0.21 -0.02 -0.04 3.65 3.78 2kakA13 CYS 47 H 0.00 0.15 0.29 -0.55 8.50 8.40 2kakA13 CYS 47 HA -0.14 0.20 0.88 -0.75 4.58 4.77 2kakA13 CYS 47 HB2 -0.39 -0.09 0.14 -0.04 2.97 2.60 2kakA13 CYS 47 HB3 -0.20 0.16 0.11 -0.04 2.97 3.00 2kakA13 ALA 48 H -0.16 0.22 0.17 -0.55 8.40 8.09 2kakA13 ALA 48 HA 0.01 0.11 0.25 -0.75 4.34 3.96 2kakA13 ALA 48 HB3 0.04 0.03 0.11 -0.04 1.41 1.54 2kakA13 CYS 49 H 0.15 -0.07 -0.69 -0.55 8.50 7.34 2kakA13 CYS 49 HA 0.09 0.25 0.88 -0.75 4.58 5.04 2kakA13 CYS 49 HB2 0.06 0.05 0.15 -0.04 2.97 3.19 2kakA13 CYS 49 HB3 0.24 0.01 0.01 -0.04 2.97 3.19 2kakA13 GLY 50 H 0.09 0.34 0.01 -0.55 8.43 8.32 2kakA13 GLY 50 HA2 0.05 0.00 0.36 -0.51 4.01 3.92 2kakA13 GLY 50 HA3 0.04 0.07 0.26 -0.51 4.01 3.87 2kakA13 ARG 51 H 0.13 -0.03 -0.64 -0.55 8.46 7.37 2kakA13 ARG 51 HA 0.04 0.05 0.47 -0.75 4.34 4.13 2kakA13 ARG 51 HB2 -0.05 0.08 0.03 -0.04 1.90 1.92 2kakA13 ARG 51 HB3 -0.10 -0.01 0.02 -0.04 1.80 1.67 2kakA13 ARG 51 HG2 -0.02 -0.08 -0.16 -0.04 1.67 1.37 2kakA13 ARG 51 HG3 -0.04 0.01 0.04 -0.04 1.67 1.64 2kakA13 ARG 51 HD2 -0.19 0.04 -0.01 -0.04 3.22 3.02 2kakA13 ARG 51 HD3 -0.43 -0.00 -0.04 -0.04 3.22 2.71 2kakA13 GLU 52 H 0.04 0.08 0.19 -0.55 8.60 8.37 2kakA13 GLU 52 HA 0.09 0.08 0.36 -0.75 4.29 4.07 2kakA13 GLU 52 HB2 0.03 0.10 0.02 -0.04 2.09 2.21 2kakA13 GLU 52 HB3 0.03 -0.11 0.08 -0.04 1.99 1.95 2kakA13 GLU 52 HG2 0.05 0.05 -0.41 -0.04 2.34 1.99 2kakA13 GLU 52 HG3 0.04 0.21 -0.10 -0.04 2.34 2.44 2kakA13 GLY 53 H 0.03 -0.16 0.06 -0.55 8.43 7.82 2kakA13 GLY 53 HA2 0.01 -0.01 0.31 -0.51 4.01 3.81 2kakA13 GLY 53 HA3 0.03 0.21 0.47 -0.51 4.01 4.21 2kakA13 THR 54 H 0.01 0.10 0.10 -0.55 8.28 7.93 2kakA13 THR 54 HA 0.01 0.10 0.46 -0.75 4.39 4.20 2kakA13 THR 54 HB 0.01 -0.00 0.15 -0.04 4.32 4.43 2kakA13 THR 54 HG23 0.00 0.03 -0.05 -0.04 1.22 1.16 2kakA13 PRO 55 HA 0.01 0.09 0.26 -0.51 4.44 4.30 2kakA13 PRO 55 HB2 0.01 -0.00 -0.08 -0.04 2.28 2.16 2kakA13 PRO 55 HB3 0.01 -0.10 -0.20 -0.04 2.02 1.69 2kakA13 PRO 55 HG2 0.01 0.02 0.04 -0.04 2.03 2.05 2kakA13 PRO 55 HG3 0.01 0.01 0.09 -0.04 2.03 2.10 2kakA13 PRO 55 HD2 0.01 0.04 0.20 -0.04 3.68 3.89 2kakA13 PRO 55 HD3 0.01 0.31 0.29 -0.04 3.65 4.22 2kakA13 SER 56 H 0.01 0.25 0.04 -0.55 8.46 8.21 2kakA13 SER 56 HA 0.00 0.10 0.23 -0.75 4.49 4.07 2kakA13 SER 56 HB2 0.00 -0.08 -0.12 -0.04 3.95 3.72 2kakA13 SER 56 HB3 0.00 0.05 -0.05 -0.04 3.93 3.89 2kakA13 GLY 57 H 0.01 0.02 -0.29 -0.55 8.43 7.62 2kakA13 GLY 57 HA2 0.00 0.04 0.35 -0.51 4.01 3.89 2kakA13 GLY 57 HA3 0.00 0.13 0.35 -0.51 4.01 3.99 2kakA13 ARG 58 H 0.00 0.73 -0.06 -0.55 8.46 8.58 2kakA13 ARG 58 HA 0.00 0.11 0.70 -0.75 4.34 4.40 2kakA13 ARG 58 HB2 0.00 0.06 0.21 -0.04 1.90 2.13 2kakA13 ARG 58 HB3 0.00 -0.03 0.17 -0.04 1.80 1.89 2kakA13 ARG 58 HG2 0.00 0.00 -0.01 -0.04 1.67 1.63 2kakA13 ARG 58 HG3 0.00 0.01 0.00 -0.04 1.67 1.64 2kakA13 ARG 58 HD2 0.00 0.02 0.06 -0.04 3.22 3.26 2kakA13 ARG 58 HD3 0.00 -0.02 0.04 -0.04 3.22 3.20 2kakA13 ALA 59 H 0.00 0.52 -0.21 -0.55 8.40 8.17 2kakA13 ALA 59 HA 0.00 0.17 0.36 -0.75 4.34 4.12 2kakA13 ALA 59 HB3 0.00 0.02 -0.09 -0.04 1.41 1.30 2kakA13 ASN 60 H 0.00 0.63 0.08 -0.55 8.53 8.69 2kakA13 ASN 60 HA 0.00 -0.03 0.25 -0.75 4.76 4.23 2kakA13 ASN 60 HB2 0.00 -0.02 0.08 -0.04 2.88 2.90 2kakA13 ASN 60 HB3 0.00 -0.26 -0.00 -0.04 2.79 2.49 2kakA13 ASN 60 HD21 0.00 0.36 0.04 -0.04 7.03 7.39 2kakA13 ASN 60 HD22 0.00 0.00 -0.04 -0.04 7.74 7.66 2kakA13 ARG 61 H 0.00 0.05 -0.68 -0.55 8.46 7.28 2kakA13 ARG 61 HA 0.00 0.26 0.52 -0.75 4.34 4.37 2kakA13 ARG 61 HB2 0.00 -0.04 0.04 -0.04 1.90 1.87 2kakA13 ARG 61 HB3 0.00 -0.23 0.22 -0.04 1.80 1.75 2kakA13 ARG 61 HG2 0.00 0.06 0.06 -0.04 1.67 1.75 2kakA13 ARG 61 HG3 0.00 0.15 0.04 -0.04 1.67 1.83 2kakA13 ARG 61 HD2 0.00 0.07 -0.08 -0.04 3.22 3.17 2kakA13 ARG 61 HD3 0.00 -0.10 -0.14 -0.04 3.22 2.93 2kakA13 ARG 62 H 0.00 0.14 0.18 -0.55 8.46 8.23 2kakA13 ARG 62 HA 0.00 0.17 0.48 -0.75 4.34 4.23 2kakA13 ARG 62 HB2 0.00 0.05 0.18 -0.04 1.90 2.09 2kakA13 ARG 62 HB3 0.00 -0.13 -0.06 -0.04 1.80 1.58 2kakA13 ARG 62 HG2 0.00 -0.03 0.10 -0.04 1.67 1.71 2kakA13 ARG 62 HG3 0.00 0.09 0.06 -0.04 1.67 1.78 2kakA13 ARG 62 HD2 0.00 0.27 0.12 -0.04 3.22 3.57 2kakA13 ARG 62 HD3 0.00 -0.09 0.02 -0.04 3.22 3.12 2kakA13 ALA 63 H 0.00 0.01 -0.30 -0.55 8.40 7.56 2kakA13 ALA 63 HA 0.00 0.11 0.28 -0.75 4.34 3.98 2kakA13 ALA 63 HB3 0.00 0.04 0.21 -0.04 1.41 1.63 2kakA13 ASN 64 H 0.01 0.22 -0.22 -0.55 8.53 7.99 2kakA13 ASN 64 HA 0.01 0.25 0.56 -0.75 4.76 4.82 2kakA13 ASN 64 HB2 0.01 -0.01 0.04 -0.04 2.88 2.88 2kakA13 ASN 64 HB3 0.01 0.00 0.20 -0.04 2.79 2.96 2kakA13 ASN 64 HD21 0.01 0.01 -0.01 -0.04 7.03 7.01 2kakA13 ASN 64 HD22 0.01 0.04 -0.06 -0.04 7.74 7.69 2kakA13 CYS 65 H 0.01 0.09 -0.26 -0.55 8.50 7.79 2kakA13 CYS 65 HA 0.01 0.11 1.05 -0.75 4.58 5.00 2kakA13 CYS 65 HB2 0.01 0.01 0.04 -0.04 2.97 2.98 2kakA13 CYS 65 HB3 0.01 -0.04 0.23 -0.04 2.97 3.13 2kakA13 SER 66 H 0.02 0.35 0.04 -0.55 8.46 8.32 2kakA13 SER 66 HA 0.01 0.13 0.35 -0.75 4.49 4.23 2kakA13 SER 66 HB2 0.02 0.11 -0.53 -0.04 3.95 3.51 2kakA13 SER 66 HB3 0.03 0.17 0.10 -0.04 3.93 4.19 2kakA13 CYS 67 H 0.01 -0.01 -0.87 -0.55 8.50 7.08 2kakA13 CYS 67 HA 0.01 0.07 0.59 -0.75 4.58 4.50 2kakA13 CYS 67 HB2 0.01 0.03 -0.06 -0.04 2.97 2.91 2kakA13 CYS 67 HB3 0.01 -0.01 0.03 -0.04 2.97 2.96 2kakA13 GLY 68 H 0.01 -0.09 0.18 -0.55 8.43 7.98 2kakA13 GLY 68 HA2 0.01 0.07 0.40 -0.51 4.01 3.97 2kakA13 GLY 68 HA3 0.01 0.11 0.25 -0.51 4.01 3.86 2kakA13 ALA 69 H 0.01 -0.05 0.19 -0.55 8.40 8.01 2kakA13 ALA 69 HA 0.00 0.20 0.74 -0.75 4.34 4.54 2kakA13 ALA 69 HB3 0.01 0.03 0.01 -0.04 1.41 1.41 2kakA13 ALA 70 H 0.00 0.16 0.12 -0.55 8.40 8.14 2kakA13 ALA 70 HA 0.00 0.04 0.30 -0.75 4.34 3.92 2kakA13 ALA 70 HB3 0.00 0.03 0.14 -0.04 1.41 1.54 2kakA13 CYS 71 H 0.00 0.18 0.04 -0.55 8.50 8.17 2kakA13 CYS 71 HA 0.00 0.05 1.02 -0.75 4.58 4.90 2kakA13 CYS 71 HB2 0.00 0.13 -0.17 -0.04 2.97 2.89 2kakA13 CYS 71 HB3 0.00 0.08 0.09 -0.04 2.97 3.10 2kakA13 ASN 72 H -0.00 0.19 0.12 -0.55 8.53 8.29 2kakA13 ASN 72 HA -0.00 0.20 0.45 -0.75 4.76 4.66 2kakA13 ASN 72 HB2 -0.00 0.02 0.08 -0.04 2.88 2.94 2kakA13 ASN 72 HB3 -0.00 0.05 0.00 -0.04 2.79 2.80 2kakA13 ASN 72 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 2kakA13 ASN 72 HD22 -0.00 0.04 -0.02 -0.04 7.74 7.71 2kakA13 CYS 73 H -0.00 0.02 -0.07 -0.55 8.50 7.90 2kakA13 CYS 73 HA -0.00 0.04 0.33 -0.75 4.58 4.20 2kakA13 CYS 73 HB2 -0.00 -0.05 0.12 -0.04 2.97 3.00 2kakA13 CYS 73 HB3 -0.00 0.06 0.07 -0.04 2.97 3.06 2kakA13 ALA 74 H -0.00 0.18 0.25 -0.55 8.40 8.28 2kakA13 ALA 74 HA -0.00 0.12 0.35 -0.75 4.34 4.06 2kakA13 ALA 74 HB3 -0.00 0.04 0.16 -0.04 1.41 1.56 2kakA13 SER 75 H -0.00 0.08 -0.13 -0.55 8.46 7.86 2kakA13 SER 75 HA -0.00 0.10 0.31 -0.75 4.49 4.14 2kakA13 SER 75 HB2 -0.01 0.04 0.10 -0.04 3.95 4.04 2kakA13 SER 75 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 2kakA13 CYS 76 H -0.00 0.36 -0.58 -0.55 8.50 7.73 2kakA13 CYS 76 HA 0.00 0.09 0.85 -0.75 4.58 4.77 2kakA13 CYS 76 HB2 -0.00 0.12 -0.01 -0.04 2.97 3.05 2kakA13 CYS 76 HB3 0.00 0.02 -0.08 -0.04 2.97 2.87 2kakA13 GLY 77 H -0.00 0.28 0.03 -0.55 8.43 8.19 2kakA13 GLY 77 HA2 0.00 0.06 0.46 -0.51 4.01 4.02 2kakA13 GLY 77 HA3 -0.00 -0.03 0.23 -0.51 4.01 3.69 2kakA13 SER 78 H -0.00 0.41 -0.08 -0.55 8.46 8.24 2kakA13 SER 78 HA -0.00 -0.02 0.38 -0.75 4.49 4.10 2kakA13 SER 78 HB2 -0.00 -0.01 0.09 -0.04 3.95 3.99 2kakA13 SER 78 HB3 -0.00 0.01 0.05 -0.04 3.93 3.95 2kakA13 ALA 79 H 0.00 0.33 0.28 -0.55 8.40 8.47 2kakA13 ALA 79 HA 0.00 0.04 0.41 -0.75 4.34 4.04 2kakA13 ALA 79 HB3 0.00 0.03 -0.03 -0.04 1.41 1.37 2kakA13 THR 80 H 0.00 0.14 0.19 -0.55 8.28 8.05 2kakA13 THR 80 HA 0.00 0.20 0.82 -0.75 4.39 4.66 2kakA13 THR 80 HB 0.00 -0.00 0.10 -0.04 4.32 4.38 2kakA13 THR 80 HG23 0.00 0.00 -0.09 -0.04 1.22 1.10 2kakA13 ALA 81 H 0.00 0.07 0.15 -0.55 8.40 8.07 2kakA13 ALA 81 HA 0.00 0.19 0.74 -0.75 4.34 4.52 2kakA13 ALA 81 HB3 0.00 -0.01 0.10 -0.04 1.41 1.45 2kakA13 PRO 82 HA 0.00 0.15 0.35 -0.51 4.44 4.43 2kakA13 PRO 82 HB2 0.00 0.03 0.02 -0.04 2.28 2.30 2kakA13 PRO 82 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 2kakA13 PRO 82 HG2 0.00 -0.03 0.03 -0.04 2.03 1.99 2kakA13 PRO 82 HG3 0.00 0.06 0.07 -0.04 2.03 2.12 2kakA13 PRO 82 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 2kakA13 PRO 82 HD3 0.00 0.22 0.21 -0.04 3.65 4.05 2kakA13 GLY 83 H 0.00 -0.01 -0.34 -0.55 8.43 7.54 2kakA13 GLY 83 HA2 0.00 0.16 0.23 -0.51 4.01 3.90 2kakA13 GLY 83 HA3 0.00 0.11 0.14 -0.51 4.01 3.75