============================================================================= 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 13.771 1.839 0.491 -99.200 -91.000 HIS 11 0.900 8.945 3.166 -1.500 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kakA14 GLY 31 HA2 0.04 -0.06 0.23 -0.51 4.01 3.71 2kakA14 GLY 31 HA3 0.02 -0.04 0.20 -0.51 4.01 3.68 2kakA14 GLU 32 H 0.08 0.36 0.20 -0.55 8.60 8.68 2kakA14 GLU 32 HA 0.06 0.07 0.35 -0.75 4.29 4.02 2kakA14 GLU 32 HB2 0.02 -0.05 0.14 -0.04 2.09 2.16 2kakA14 GLU 32 HB3 0.02 0.14 -0.05 -0.04 1.99 2.06 2kakA14 GLU 32 HG2 0.02 0.06 -0.17 -0.04 2.34 2.21 2kakA14 GLU 32 HG3 0.04 -0.05 -0.34 -0.04 2.34 1.95 2kakA14 HIS 33 H 0.06 0.38 0.17 -0.55 8.41 8.47 2kakA14 HIS 33 HA 0.00 0.08 0.45 -0.75 4.63 4.41 2kakA14 HIS 33 HB2 0.13 0.01 -0.28 -0.04 3.26 3.08 2kakA14 HIS 33 HB3 -0.08 0.06 -0.20 -0.04 3.20 2.94 2kakA14 HIS 33 HD2 0.04 0.28 0.26 -0.04 6.97 7.50 2kakA14 HIS 33 HE1 0.07 -0.09 -0.00 -0.04 7.75 7.68 2kakA14 THR 34 H -0.33 0.08 0.09 -0.55 8.28 7.56 2kakA14 THR 34 HA -0.11 0.09 0.58 -0.75 4.39 4.20 2kakA14 THR 34 HB -0.10 0.06 -0.10 -0.04 4.32 4.15 2kakA14 THR 34 HG23 -0.07 0.04 -0.02 -0.04 1.22 1.12 2kakA14 THR 35 H -0.12 0.26 0.25 -0.55 8.28 8.13 2kakA14 THR 35 HA -0.26 0.12 0.67 -0.75 4.39 4.17 2kakA14 THR 35 HB -0.13 -0.14 -0.39 -0.04 4.32 3.62 2kakA14 THR 35 HG23 -0.48 0.06 -0.24 -0.04 1.22 0.52 2kakA14 CYS 36 H -0.05 0.41 -0.01 -0.55 8.50 8.31 2kakA14 CYS 36 HA -0.02 0.08 0.49 -0.75 4.58 4.38 2kakA14 CYS 36 HB2 -0.00 0.10 0.13 -0.04 2.97 3.16 2kakA14 CYS 36 HB3 -0.01 0.01 0.12 -0.04 2.97 3.05 2kakA14 GLY 37 H -0.02 0.19 0.19 -0.55 8.43 8.25 2kakA14 GLY 37 HA2 -0.02 0.12 0.22 -0.51 4.01 3.82 2kakA14 GLY 37 HA3 -0.01 0.04 0.33 -0.51 4.01 3.86 2kakA14 CYS 38 H -0.01 -0.04 -0.55 -0.55 8.50 7.36 2kakA14 CYS 38 HA -0.00 0.05 0.34 -0.75 4.58 4.21 2kakA14 CYS 38 HB2 0.00 0.19 -0.03 -0.04 2.97 3.09 2kakA14 CYS 38 HB3 -0.00 -0.23 0.06 -0.04 2.97 2.76 2kakA14 GLY 39 H -0.01 0.53 -0.30 -0.55 8.43 8.11 2kakA14 GLY 39 HA2 -0.01 -0.02 0.18 -0.51 4.01 3.65 2kakA14 GLY 39 HA3 0.00 0.12 0.58 -0.51 4.01 4.20 2kakA14 GLU 40 H -0.01 0.33 0.02 -0.55 8.60 8.39 2kakA14 GLU 40 HA 0.05 0.07 0.45 -0.75 4.29 4.10 2kakA14 GLU 40 HB2 0.02 0.18 -0.16 -0.04 2.09 2.09 2kakA14 GLU 40 HB3 0.02 -0.10 -0.11 -0.04 1.99 1.77 2kakA14 GLU 40 HG2 0.05 0.16 -0.23 -0.04 2.34 2.28 2kakA14 GLU 40 HG3 0.05 -0.03 0.04 -0.04 2.34 2.37 2kakA14 HIS 41 H 0.17 0.16 0.07 -0.55 8.41 8.27 2kakA14 HIS 41 HA 0.03 -0.03 0.52 -0.75 4.63 4.40 2kakA14 HIS 41 HB2 0.02 -0.03 0.08 -0.04 3.26 3.29 2kakA14 HIS 41 HB3 0.02 0.12 -0.08 -0.04 3.20 3.21 2kakA14 HIS 41 HD2 0.07 0.26 0.14 -0.04 6.97 7.40 2kakA14 HIS 41 HE1 0.04 -0.01 -0.12 -0.04 7.75 7.61 2kakA14 CYS 42 H 0.07 0.32 0.37 -0.55 8.50 8.71 2kakA14 CYS 42 HA 0.06 0.10 0.57 -0.75 4.58 4.56 2kakA14 CYS 42 HB2 0.03 0.27 -0.12 -0.04 2.97 3.11 2kakA14 CYS 42 HB3 0.02 -0.09 0.02 -0.04 2.97 2.88 2kakA14 GLY 43 H 0.03 0.36 0.17 -0.55 8.43 8.44 2kakA14 GLY 43 HA2 0.04 0.08 0.07 -0.51 4.01 3.69 2kakA14 GLY 43 HA3 0.02 0.09 0.26 -0.51 4.01 3.87 2kakA14 CYS 44 H 0.01 0.03 -0.49 -0.55 8.50 7.51 2kakA14 CYS 44 HA 0.00 0.14 0.41 -0.75 4.58 4.38 2kakA14 CYS 44 HB2 0.00 0.00 0.03 -0.04 2.97 2.96 2kakA14 CYS 44 HB3 0.01 0.01 -0.04 -0.04 2.97 2.91 2kakA14 ASN 45 H 0.01 0.32 -0.72 -0.55 8.53 7.60 2kakA14 ASN 45 HA -0.02 0.18 0.67 -0.75 4.76 4.84 2kakA14 ASN 45 HB2 -0.03 -0.01 -0.19 -0.04 2.88 2.61 2kakA14 ASN 45 HB3 -0.05 -0.06 -0.28 -0.04 2.79 2.36 2kakA14 ASN 45 HD21 -0.02 -0.14 -0.14 -0.04 7.03 6.69 2kakA14 ASN 45 HD22 -0.02 -0.13 -0.56 -0.04 7.74 6.99 2kakA14 PRO 46 HA 0.02 0.02 0.56 -0.51 4.44 4.53 2kakA14 PRO 46 HB2 -0.00 0.02 0.07 -0.04 2.28 2.32 2kakA14 PRO 46 HB3 0.01 0.06 0.10 -0.04 2.02 2.15 2kakA14 PRO 46 HG2 -0.01 -0.00 0.13 -0.04 2.03 2.11 2kakA14 PRO 46 HG3 -0.00 0.05 0.06 -0.04 2.03 2.09 2kakA14 PRO 46 HD2 -0.01 0.08 0.10 -0.04 3.68 3.81 2kakA14 PRO 46 HD3 -0.00 0.20 -0.15 -0.04 3.65 3.66 2kakA14 CYS 47 H 0.03 0.13 0.34 -0.55 8.50 8.45 2kakA14 CYS 47 HA -0.09 0.20 0.83 -0.75 4.58 4.77 2kakA14 CYS 47 HB2 -0.30 -0.10 0.15 -0.04 2.97 2.67 2kakA14 CYS 47 HB3 -0.16 0.04 0.16 -0.04 2.97 2.98 2kakA14 ALA 48 H -0.12 0.19 0.17 -0.55 8.40 8.09 2kakA14 ALA 48 HA 0.02 0.11 0.23 -0.75 4.34 3.94 2kakA14 ALA 48 HB3 0.04 0.02 0.11 -0.04 1.41 1.54 2kakA14 CYS 49 H 0.20 -0.07 -0.48 -0.55 8.50 7.61 2kakA14 CYS 49 HA 0.08 0.21 0.79 -0.75 4.58 4.91 2kakA14 CYS 49 HB2 0.03 0.05 0.05 -0.04 2.97 3.06 2kakA14 CYS 49 HB3 0.20 -0.01 0.01 -0.04 2.97 3.12 2kakA14 GLY 50 H 0.09 0.27 -0.05 -0.55 8.43 8.21 2kakA14 GLY 50 HA2 0.06 -0.05 0.39 -0.51 4.01 3.90 2kakA14 GLY 50 HA3 0.04 0.08 0.29 -0.51 4.01 3.90 2kakA14 ARG 51 H 0.14 0.11 -0.05 -0.55 8.46 8.10 2kakA14 ARG 51 HA 0.01 0.15 0.86 -0.75 4.34 4.61 2kakA14 ARG 51 HB2 -0.05 0.17 -0.18 -0.04 1.90 1.80 2kakA14 ARG 51 HB3 -0.15 -0.06 -0.10 -0.04 1.80 1.46 2kakA14 ARG 51 HG2 -0.05 -0.12 -0.02 -0.04 1.67 1.44 2kakA14 ARG 51 HG3 -0.12 0.05 -0.08 -0.04 1.67 1.47 2kakA14 ARG 51 HD2 -0.49 -0.02 -0.24 -0.04 3.22 2.43 2kakA14 ARG 51 HD3 -0.09 -0.02 -0.86 -0.04 3.22 2.21 2kakA14 GLU 52 H 0.02 0.16 0.09 -0.55 8.60 8.33 2kakA14 GLU 52 HA 0.09 0.14 0.50 -0.75 4.29 4.27 2kakA14 GLU 52 HB2 0.04 -0.06 0.09 -0.04 2.09 2.12 2kakA14 GLU 52 HB3 0.05 -0.04 -0.24 -0.04 1.99 1.72 2kakA14 GLU 52 HG2 0.02 0.02 0.04 -0.04 2.34 2.38 2kakA14 GLU 52 HG3 0.02 0.04 -0.18 -0.04 2.34 2.17 2kakA14 GLY 53 H 0.00 -0.00 0.10 -0.55 8.43 7.98 2kakA14 GLY 53 HA2 -0.02 0.04 0.31 -0.51 4.01 3.83 2kakA14 GLY 53 HA3 0.00 0.17 0.76 -0.51 4.01 4.43 2kakA14 THR 54 H 0.00 0.22 0.02 -0.55 8.28 7.97 2kakA14 THR 54 HA 0.00 0.22 0.70 -0.75 4.39 4.55 2kakA14 THR 54 HB 0.00 0.01 0.13 -0.04 4.32 4.43 2kakA14 THR 54 HG23 0.00 0.02 -0.08 -0.04 1.22 1.12 2kakA14 PRO 55 HA 0.01 -0.10 0.25 -0.51 4.44 4.09 2kakA14 PRO 55 HB2 0.01 0.12 -0.07 -0.04 2.28 2.30 2kakA14 PRO 55 HB3 0.01 -0.07 0.04 -0.04 2.02 1.96 2kakA14 PRO 55 HG2 0.00 0.04 0.13 -0.04 2.03 2.16 2kakA14 PRO 55 HG3 0.01 0.04 0.07 -0.04 2.03 2.10 2kakA14 PRO 55 HD2 0.00 0.09 0.24 -0.04 3.68 3.98 2kakA14 PRO 55 HD3 0.01 0.22 0.10 -0.04 3.65 3.93 2kakA14 SER 56 H 0.01 0.19 -0.03 -0.55 8.46 8.09 2kakA14 SER 56 HA 0.00 0.15 0.75 -0.75 4.49 4.64 2kakA14 SER 56 HB2 0.01 0.06 0.06 -0.04 3.95 4.04 2kakA14 SER 56 HB3 0.00 -0.04 0.14 -0.04 3.93 3.99 2kakA14 GLY 57 H 0.01 0.51 -0.13 -0.55 8.43 8.27 2kakA14 GLY 57 HA2 0.01 0.20 0.46 -0.51 4.01 4.16 2kakA14 GLY 57 HA3 0.01 -0.23 0.25 -0.51 4.01 3.52 2kakA14 ARG 58 H 0.00 0.25 -0.86 -0.55 8.46 7.31 2kakA14 ARG 58 HA 0.00 0.09 0.27 -0.75 4.34 3.94 2kakA14 ARG 58 HB2 0.00 0.03 0.14 -0.04 1.90 2.04 2kakA14 ARG 58 HB3 0.00 -0.02 0.01 -0.04 1.80 1.76 2kakA14 ARG 58 HG2 0.00 0.05 -0.05 -0.04 1.67 1.63 2kakA14 ARG 58 HG3 0.00 0.02 -0.16 -0.04 1.67 1.49 2kakA14 ARG 58 HD2 0.00 -0.00 0.00 -0.04 3.22 3.18 2kakA14 ARG 58 HD3 0.00 -0.00 -0.01 -0.04 3.22 3.17 2kakA14 ALA 59 H 0.00 0.13 -0.95 -0.55 8.40 7.03 2kakA14 ALA 59 HA 0.00 0.19 0.82 -0.75 4.34 4.60 2kakA14 ALA 59 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2kakA14 ASN 60 H 0.00 0.09 0.11 -0.55 8.53 8.18 2kakA14 ASN 60 HA 0.00 0.18 0.68 -0.75 4.76 4.88 2kakA14 ASN 60 HB2 0.00 0.02 0.18 -0.04 2.88 3.04 2kakA14 ASN 60 HB3 0.00 0.01 -0.01 -0.04 2.79 2.75 2kakA14 ASN 60 HD21 0.00 -0.00 0.00 -0.04 7.03 6.99 2kakA14 ASN 60 HD22 0.00 -0.01 0.01 -0.04 7.74 7.70 2kakA14 ARG 61 H 0.00 0.11 0.03 -0.55 8.46 8.06 2kakA14 ARG 61 HA 0.00 0.31 0.71 -0.75 4.34 4.61 2kakA14 ARG 61 HB2 0.00 -0.12 0.14 -0.04 1.90 1.88 2kakA14 ARG 61 HB3 0.00 -0.07 0.16 -0.04 1.80 1.86 2kakA14 ARG 61 HG2 0.00 0.11 0.04 -0.04 1.67 1.78 2kakA14 ARG 61 HG3 0.00 0.17 -0.13 -0.04 1.67 1.67 2kakA14 ARG 61 HD2 0.00 -0.19 0.07 -0.04 3.22 3.06 2kakA14 ARG 61 HD3 0.00 0.06 0.03 -0.04 3.22 3.27 2kakA14 ARG 62 H 0.00 0.26 0.06 -0.55 8.46 8.24 2kakA14 ARG 62 HA 0.00 0.20 0.32 -0.75 4.34 4.11 2kakA14 ARG 62 HB2 0.00 0.14 0.13 -0.04 1.90 2.14 2kakA14 ARG 62 HB3 0.01 -0.16 -0.01 -0.04 1.80 1.59 2kakA14 ARG 62 HG2 0.00 0.00 0.04 -0.04 1.67 1.67 2kakA14 ARG 62 HG3 0.00 0.00 0.11 -0.04 1.67 1.74 2kakA14 ARG 62 HD2 0.00 0.06 -0.07 -0.04 3.22 3.17 2kakA14 ARG 62 HD3 0.00 0.05 0.06 -0.04 3.22 3.29 2kakA14 ALA 63 H 0.00 0.31 -1.04 -0.55 8.40 7.13 2kakA14 ALA 63 HA 0.00 -0.07 -0.03 -0.75 4.34 3.49 2kakA14 ALA 63 HB3 0.00 0.09 -0.12 -0.04 1.41 1.34 2kakA14 ASN 64 H 0.01 0.69 -0.84 -0.55 8.53 7.84 2kakA14 ASN 64 HA 0.01 0.10 0.32 -0.75 4.76 4.43 2kakA14 ASN 64 HB2 0.01 0.05 -0.07 -0.04 2.88 2.84 2kakA14 ASN 64 HB3 0.01 -0.11 0.09 -0.04 2.79 2.74 2kakA14 ASN 64 HD21 0.01 -0.06 0.02 -0.04 7.03 6.96 2kakA14 ASN 64 HD22 0.01 0.05 -0.01 -0.04 7.74 7.75 2kakA14 CYS 65 H 0.01 0.04 -0.85 -0.55 8.50 7.15 2kakA14 CYS 65 HA 0.01 0.05 0.91 -0.75 4.58 4.79 2kakA14 CYS 65 HB2 0.01 0.00 0.04 -0.04 2.97 2.99 2kakA14 CYS 65 HB3 0.01 -0.07 0.13 -0.04 2.97 2.99 2kakA14 SER 66 H 0.02 0.27 -0.03 -0.55 8.46 8.18 2kakA14 SER 66 HA 0.01 0.09 0.36 -0.75 4.49 4.20 2kakA14 SER 66 HB2 0.02 -0.03 -0.11 -0.04 3.95 3.79 2kakA14 SER 66 HB3 0.02 -0.14 -0.56 -0.04 3.93 3.21 2kakA14 CYS 67 H 0.02 -0.06 -0.22 -0.55 8.50 7.68 2kakA14 CYS 67 HA 0.02 0.10 0.65 -0.75 4.58 4.58 2kakA14 CYS 67 HB2 0.02 0.03 -0.11 -0.04 2.97 2.86 2kakA14 CYS 67 HB3 0.03 0.13 -0.07 -0.04 2.97 3.02 2kakA14 GLY 68 H 0.01 -0.02 0.04 -0.55 8.43 7.92 2kakA14 GLY 68 HA2 0.01 0.19 0.69 -0.51 4.01 4.39 2kakA14 GLY 68 HA3 0.01 0.02 0.23 -0.51 4.01 3.75 2kakA14 ALA 69 H 0.01 0.07 0.12 -0.55 8.40 8.05 2kakA14 ALA 69 HA 0.00 -0.03 0.33 -0.75 4.34 3.89 2kakA14 ALA 69 HB3 0.01 0.04 0.08 -0.04 1.41 1.50 2kakA14 ALA 70 H 0.00 0.05 0.09 -0.55 8.40 7.99 2kakA14 ALA 70 HA 0.00 0.03 0.29 -0.75 4.34 3.92 2kakA14 ALA 70 HB3 0.00 0.01 0.08 -0.04 1.41 1.46 2kakA14 CYS 71 H 0.00 0.36 -0.11 -0.55 8.50 8.20 2kakA14 CYS 71 HA 0.00 0.05 0.84 -0.75 4.58 4.72 2kakA14 CYS 71 HB2 0.00 0.19 -0.08 -0.04 2.97 3.04 2kakA14 CYS 71 HB3 0.00 0.22 -0.03 -0.04 2.97 3.12 2kakA14 ASN 72 H -0.00 0.10 0.19 -0.55 8.53 8.27 2kakA14 ASN 72 HA 0.00 0.22 0.65 -0.75 4.76 4.88 2kakA14 ASN 72 HB2 -0.00 0.08 -0.04 -0.04 2.88 2.88 2kakA14 ASN 72 HB3 -0.00 0.01 0.07 -0.04 2.79 2.83 2kakA14 ASN 72 HD21 -0.00 0.04 0.02 -0.04 7.03 7.05 2kakA14 ASN 72 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.70 2kakA14 CYS 73 H -0.00 -0.00 0.03 -0.55 8.50 7.98 2kakA14 CYS 73 HA -0.00 0.04 0.33 -0.75 4.58 4.19 2kakA14 CYS 73 HB2 -0.00 0.00 0.12 -0.04 2.97 3.04 2kakA14 CYS 73 HB3 -0.00 0.06 0.11 -0.04 2.97 3.10 2kakA14 ALA 74 H -0.00 0.18 0.28 -0.55 8.40 8.31 2kakA14 ALA 74 HA -0.00 0.11 0.40 -0.75 4.34 4.10 2kakA14 ALA 74 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 2kakA14 SER 75 H -0.00 0.05 -0.19 -0.55 8.46 7.77 2kakA14 SER 75 HA -0.00 0.11 0.29 -0.75 4.49 4.14 2kakA14 SER 75 HB2 -0.00 -0.01 -0.07 -0.04 3.95 3.82 2kakA14 SER 75 HB3 -0.00 0.06 0.10 -0.04 3.93 4.05 2kakA14 CYS 76 H 0.00 0.36 -0.54 -0.55 8.50 7.77 2kakA14 CYS 76 HA 0.00 0.05 0.84 -0.75 4.58 4.73 2kakA14 CYS 76 HB2 0.00 0.12 0.02 -0.04 2.97 3.07 2kakA14 CYS 76 HB3 0.00 0.06 -0.13 -0.04 2.97 2.87 2kakA14 GLY 77 H 0.00 0.24 0.02 -0.55 8.43 8.15 2kakA14 GLY 77 HA2 0.00 0.04 0.44 -0.51 4.01 3.97 2kakA14 GLY 77 HA3 0.00 -0.03 0.26 -0.51 4.01 3.73 2kakA14 SER 78 H 0.00 0.44 -0.07 -0.55 8.46 8.29 2kakA14 SER 78 HA 0.00 0.23 0.80 -0.75 4.49 4.76 2kakA14 SER 78 HB2 0.00 -0.04 -0.12 -0.04 3.95 3.76 2kakA14 SER 78 HB3 0.00 0.00 -0.02 -0.04 3.93 3.87 2kakA14 ALA 79 H 0.00 0.22 -0.02 -0.55 8.40 8.05 2kakA14 ALA 79 HA 0.00 0.04 0.52 -0.75 4.34 4.14 2kakA14 ALA 79 HB3 0.00 0.05 -0.20 -0.04 1.41 1.22 2kakA14 THR 80 H 0.00 0.12 0.02 -0.55 8.28 7.87 2kakA14 THR 80 HA 0.00 0.05 0.52 -0.75 4.39 4.20 2kakA14 THR 80 HB 0.00 0.05 -0.01 -0.04 4.32 4.32 2kakA14 THR 80 HG23 0.00 -0.00 0.01 -0.04 1.22 1.18 2kakA14 ALA 81 H 0.00 0.19 0.24 -0.55 8.40 8.29 2kakA14 ALA 81 HA 0.00 0.16 0.75 -0.75 4.34 4.50 2kakA14 ALA 81 HB3 0.00 0.01 -0.00 -0.04 1.41 1.38 2kakA14 PRO 82 HA 0.00 0.08 0.46 -0.51 4.44 4.47 2kakA14 PRO 82 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 2kakA14 PRO 82 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 2kakA14 PRO 82 HG2 0.00 0.03 0.12 -0.04 2.03 2.14 2kakA14 PRO 82 HG3 0.00 0.05 0.08 -0.04 2.03 2.11 2kakA14 PRO 82 HD2 0.00 0.14 0.20 -0.04 3.68 3.97 2kakA14 PRO 82 HD3 0.00 0.16 0.14 -0.04 3.65 3.91 2kakA14 GLY 83 H 0.00 0.33 -0.10 -0.55 8.43 8.12 2kakA14 GLY 83 HA2 0.00 0.08 0.07 -0.51 4.01 3.65 2kakA14 GLY 83 HA3 0.00 0.16 0.34 -0.51 4.01 4.01