============================================================================= 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 14.088 1.568 0.892 -99.200 -91.000 HIS 11 0.900 9.312 3.186 -1.159 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kakA15 GLY 31 HA2 0.02 -0.04 0.17 -0.51 4.01 3.65 2kakA15 GLY 31 HA3 0.02 -0.08 0.21 -0.51 4.01 3.65 2kakA15 GLU 32 H 0.04 0.19 0.13 -0.55 8.60 8.42 2kakA15 GLU 32 HA 0.07 0.13 0.63 -0.75 4.29 4.37 2kakA15 GLU 32 HB2 0.03 -0.02 -0.03 -0.04 2.09 2.03 2kakA15 GLU 32 HB3 0.05 -0.02 0.09 -0.04 1.99 2.07 2kakA15 GLU 32 HG2 0.03 -0.02 0.07 -0.04 2.34 2.39 2kakA15 GLU 32 HG3 0.03 0.12 -0.29 -0.04 2.34 2.16 2kakA15 HIS 33 H 0.17 0.10 0.07 -0.55 8.41 8.20 2kakA15 HIS 33 HA 0.00 0.12 0.66 -0.75 4.63 4.67 2kakA15 HIS 33 HB2 0.19 0.00 0.04 -0.04 3.26 3.46 2kakA15 HIS 33 HB3 -0.11 0.11 -0.12 -0.04 3.20 3.04 2kakA15 HIS 33 HD2 0.04 0.10 -0.21 -0.04 6.97 6.85 2kakA15 HIS 33 HE1 0.07 0.04 -0.15 -0.04 7.75 7.67 2kakA15 THR 34 H -0.21 0.04 0.12 -0.55 8.28 7.68 2kakA15 THR 34 HA -0.08 0.10 0.59 -0.75 4.39 4.25 2kakA15 THR 34 HB -0.13 0.06 -0.05 -0.04 4.32 4.16 2kakA15 THR 34 HG23 -0.06 0.01 -0.00 -0.04 1.22 1.12 2kakA15 THR 35 H -0.09 0.26 0.17 -0.55 8.28 8.08 2kakA15 THR 35 HA -0.22 0.14 0.69 -0.75 4.39 4.24 2kakA15 THR 35 HB -0.07 -0.09 -0.22 -0.04 4.32 3.90 2kakA15 THR 35 HG23 -0.33 -0.00 -0.39 -0.04 1.22 0.46 2kakA15 CYS 36 H -0.05 0.65 0.25 -0.55 8.50 8.80 2kakA15 CYS 36 HA -0.03 0.09 0.53 -0.75 4.58 4.43 2kakA15 CYS 36 HB2 -0.01 0.07 0.14 -0.04 2.97 3.13 2kakA15 CYS 36 HB3 -0.00 -0.05 0.12 -0.04 2.97 2.99 2kakA15 GLY 37 H -0.02 0.19 0.22 -0.55 8.43 8.27 2kakA15 GLY 37 HA2 -0.01 0.15 0.23 -0.51 4.01 3.87 2kakA15 GLY 37 HA3 -0.01 0.02 0.35 -0.51 4.01 3.86 2kakA15 CYS 38 H -0.00 -0.03 -0.54 -0.55 8.50 7.38 2kakA15 CYS 38 HA 0.00 0.12 0.57 -0.75 4.58 4.51 2kakA15 CYS 38 HB2 0.00 0.28 0.14 -0.04 2.97 3.36 2kakA15 CYS 38 HB3 0.00 -0.23 0.14 -0.04 2.97 2.84 2kakA15 GLY 39 H -0.00 0.47 -0.23 -0.55 8.43 8.13 2kakA15 GLY 39 HA2 0.01 -0.00 0.17 -0.51 4.01 3.68 2kakA15 GLY 39 HA3 0.01 0.10 0.49 -0.51 4.01 4.10 2kakA15 GLU 40 H 0.00 0.30 0.12 -0.55 8.60 8.47 2kakA15 GLU 40 HA 0.07 0.13 0.48 -0.75 4.29 4.21 2kakA15 GLU 40 HB2 0.04 0.10 0.05 -0.04 2.09 2.24 2kakA15 GLU 40 HB3 0.02 0.00 -0.50 -0.04 1.99 1.47 2kakA15 GLU 40 HG2 0.05 0.15 -0.81 -0.04 2.34 1.68 2kakA15 GLU 40 HG3 0.03 0.09 -0.26 -0.04 2.34 2.16 2kakA15 HIS 41 H 0.20 0.19 0.06 -0.55 8.41 8.32 2kakA15 HIS 41 HA 0.03 0.09 0.55 -0.75 4.63 4.55 2kakA15 HIS 41 HB2 0.02 -0.04 0.08 -0.04 3.26 3.28 2kakA15 HIS 41 HB3 0.03 0.10 -0.21 -0.04 3.20 3.07 2kakA15 HIS 41 HD2 0.07 0.30 -0.07 -0.04 6.97 7.24 2kakA15 HIS 41 HE1 0.05 -0.04 -0.08 -0.04 7.75 7.63 2kakA15 CYS 42 H 0.01 0.34 0.42 -0.55 8.50 8.73 2kakA15 CYS 42 HA 0.04 0.07 0.72 -0.75 4.58 4.66 2kakA15 CYS 42 HB2 0.02 0.09 -0.17 -0.04 2.97 2.87 2kakA15 CYS 42 HB3 0.00 -0.06 0.02 -0.04 2.97 2.90 2kakA15 GLY 43 H 0.02 0.38 0.24 -0.55 8.43 8.52 2kakA15 GLY 43 HA2 0.02 0.15 0.18 -0.51 4.01 3.86 2kakA15 GLY 43 HA3 0.01 0.14 0.38 -0.51 4.01 4.04 2kakA15 CYS 44 H 0.00 0.09 -1.05 -0.55 8.50 6.99 2kakA15 CYS 44 HA -0.00 0.21 0.76 -0.75 4.58 4.79 2kakA15 CYS 44 HB2 -0.01 -0.03 0.03 -0.04 2.97 2.93 2kakA15 CYS 44 HB3 -0.00 0.02 -0.12 -0.04 2.97 2.83 2kakA15 ASN 45 H -0.01 0.34 -0.14 -0.55 8.53 8.18 2kakA15 ASN 45 HA -0.03 0.17 0.62 -0.75 4.76 4.76 2kakA15 ASN 45 HB2 -0.06 -0.08 -0.09 -0.04 2.88 2.61 2kakA15 ASN 45 HB3 -0.08 0.05 -0.44 -0.04 2.79 2.28 2kakA15 ASN 45 HD21 -0.03 -0.14 -0.12 -0.04 7.03 6.71 2kakA15 ASN 45 HD22 -0.03 -0.16 -0.55 -0.04 7.74 6.97 2kakA15 PRO 46 HA -0.01 0.06 0.53 -0.51 4.44 4.51 2kakA15 PRO 46 HB2 -0.02 0.02 0.02 -0.04 2.28 2.25 2kakA15 PRO 46 HB3 -0.01 0.06 0.08 -0.04 2.02 2.11 2kakA15 PRO 46 HG2 -0.03 0.00 0.10 -0.04 2.03 2.06 2kakA15 PRO 46 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 2kakA15 PRO 46 HD2 -0.03 0.09 0.10 -0.04 3.68 3.80 2kakA15 PRO 46 HD3 -0.02 0.15 -0.14 -0.04 3.65 3.60 2kakA15 CYS 47 H -0.02 0.18 0.34 -0.55 8.50 8.46 2kakA15 CYS 47 HA -0.18 0.18 0.84 -0.75 4.58 4.67 2kakA15 CYS 47 HB2 -0.45 -0.11 0.11 -0.04 2.97 2.47 2kakA15 CYS 47 HB3 -0.17 0.32 0.11 -0.04 2.97 3.20 2kakA15 ALA 48 H -0.37 0.20 0.16 -0.55 8.40 7.86 2kakA15 ALA 48 HA -0.03 0.11 0.19 -0.75 4.34 3.85 2kakA15 ALA 48 HB3 -0.01 0.03 0.10 -0.04 1.41 1.48 2kakA15 CYS 49 H 0.09 -0.06 -0.70 -0.55 8.50 7.29 2kakA15 CYS 49 HA 0.09 0.24 0.85 -0.75 4.58 5.01 2kakA15 CYS 49 HB2 0.08 0.06 0.13 -0.04 2.97 3.20 2kakA15 CYS 49 HB3 0.28 0.01 -0.06 -0.04 2.97 3.15 2kakA15 GLY 50 H 0.08 0.36 0.12 -0.55 8.43 8.44 2kakA15 GLY 50 HA2 0.05 -0.05 0.41 -0.51 4.01 3.91 2kakA15 GLY 50 HA3 0.04 0.07 0.26 -0.51 4.01 3.87 2kakA15 ARG 51 H 0.15 -0.09 -0.73 -0.55 8.46 7.23 2kakA15 ARG 51 HA 0.04 0.10 0.35 -0.75 4.34 4.08 2kakA15 ARG 51 HB2 -0.02 0.04 -0.00 -0.04 1.90 1.88 2kakA15 ARG 51 HB3 -0.11 -0.08 -0.10 -0.04 1.80 1.46 2kakA15 ARG 51 HG2 -0.04 0.01 -0.07 -0.04 1.67 1.53 2kakA15 ARG 51 HG3 -0.05 0.04 0.01 -0.04 1.67 1.63 2kakA15 ARG 51 HD2 -0.25 -0.01 -0.05 -0.04 3.22 2.86 2kakA15 ARG 51 HD3 -0.31 -0.06 -0.12 -0.04 3.22 2.68 2kakA15 GLU 52 H 0.04 0.38 0.18 -0.55 8.60 8.65 2kakA15 GLU 52 HA 0.12 -0.00 0.19 -0.75 4.29 3.85 2kakA15 GLU 52 HB2 0.05 -0.09 -0.01 -0.04 2.09 2.00 2kakA15 GLU 52 HB3 0.07 0.05 -0.39 -0.04 1.99 1.67 2kakA15 GLU 52 HG2 0.04 0.11 -0.14 -0.04 2.34 2.31 2kakA15 GLU 52 HG3 0.03 0.07 -0.06 -0.04 2.34 2.34 2kakA15 GLY 53 H 0.05 0.36 0.13 -0.55 8.43 8.44 2kakA15 GLY 53 HA2 0.01 0.08 0.60 -0.51 4.01 4.19 2kakA15 GLY 53 HA3 0.02 0.07 0.33 -0.51 4.01 3.92 2kakA15 THR 54 H 0.01 0.07 0.13 -0.55 8.28 7.94 2kakA15 THR 54 HA 0.01 0.10 0.31 -0.75 4.39 4.05 2kakA15 THR 54 HB 0.01 -0.01 0.11 -0.04 4.32 4.39 2kakA15 THR 54 HG23 0.00 0.03 -0.01 -0.04 1.22 1.21 2kakA15 PRO 55 HA 0.01 -0.05 -0.22 -0.51 4.44 3.67 2kakA15 PRO 55 HB2 0.01 -0.06 -0.51 -0.04 2.28 1.68 2kakA15 PRO 55 HB3 0.01 -0.13 -0.28 -0.04 2.02 1.58 2kakA15 PRO 55 HG2 0.01 -0.04 -0.01 -0.04 2.03 1.94 2kakA15 PRO 55 HG3 0.01 0.21 0.05 -0.04 2.03 2.26 2kakA15 PRO 55 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 2kakA15 PRO 55 HD3 0.01 0.24 0.14 -0.04 3.65 4.00 2kakA15 SER 56 H 0.01 0.33 -0.05 -0.55 8.46 8.20 2kakA15 SER 56 HA 0.00 0.13 0.73 -0.75 4.49 4.60 2kakA15 SER 56 HB2 0.00 -0.05 0.06 -0.04 3.95 3.93 2kakA15 SER 56 HB3 0.01 0.19 0.08 -0.04 3.93 4.17 2kakA15 GLY 57 H 0.00 0.35 0.02 -0.55 8.43 8.26 2kakA15 GLY 57 HA2 0.00 0.10 0.51 -0.51 4.01 4.12 2kakA15 GLY 57 HA3 0.00 0.07 0.30 -0.51 4.01 3.87 2kakA15 ARG 58 H 0.00 0.03 -0.24 -0.55 8.46 7.71 2kakA15 ARG 58 HA 0.00 0.08 0.32 -0.75 4.34 3.98 2kakA15 ARG 58 HB2 0.00 0.02 0.13 -0.04 1.90 2.01 2kakA15 ARG 58 HB3 0.00 -0.01 0.08 -0.04 1.80 1.83 2kakA15 ARG 58 HG2 0.00 -0.10 -0.02 -0.04 1.67 1.51 2kakA15 ARG 58 HG3 0.00 0.06 -0.24 -0.04 1.67 1.45 2kakA15 ARG 58 HD2 0.00 0.01 -0.02 -0.04 3.22 3.17 2kakA15 ARG 58 HD3 0.00 -0.01 0.01 -0.04 3.22 3.18 2kakA15 ALA 59 H 0.00 0.36 -0.87 -0.55 8.40 7.35 2kakA15 ALA 59 HA 0.00 0.12 0.50 -0.75 4.34 4.21 2kakA15 ALA 59 HB3 0.00 0.03 -0.02 -0.04 1.41 1.38 2kakA15 ASN 60 H 0.00 0.14 0.11 -0.55 8.53 8.24 2kakA15 ASN 60 HA 0.00 0.10 0.31 -0.75 4.76 4.41 2kakA15 ASN 60 HB2 0.00 0.07 0.21 -0.04 2.88 3.12 2kakA15 ASN 60 HB3 0.00 -0.04 0.15 -0.04 2.79 2.86 2kakA15 ASN 60 HD21 0.00 0.08 -0.15 -0.04 7.03 6.91 2kakA15 ASN 60 HD22 0.00 0.04 -0.05 -0.04 7.74 7.69 2kakA15 ARG 61 H 0.00 0.31 -0.73 -0.55 8.46 7.48 2kakA15 ARG 61 HA 0.00 0.15 0.60 -0.75 4.34 4.34 2kakA15 ARG 61 HB2 0.00 -0.01 0.08 -0.04 1.90 1.94 2kakA15 ARG 61 HB3 0.00 -0.09 0.18 -0.04 1.80 1.85 2kakA15 ARG 61 HG2 0.00 -0.00 -0.10 -0.04 1.67 1.53 2kakA15 ARG 61 HG3 0.00 0.00 0.02 -0.04 1.67 1.66 2kakA15 ARG 61 HD2 0.00 0.11 -0.02 -0.04 3.22 3.28 2kakA15 ARG 61 HD3 0.00 0.02 -0.18 -0.04 3.22 3.02 2kakA15 ARG 62 H 0.00 0.13 0.12 -0.55 8.46 8.16 2kakA15 ARG 62 HA 0.00 0.23 0.38 -0.75 4.34 4.19 2kakA15 ARG 62 HB2 0.00 -0.03 0.09 -0.04 1.90 1.92 2kakA15 ARG 62 HB3 0.00 0.00 0.08 -0.04 1.80 1.84 2kakA15 ARG 62 HG2 0.00 0.00 -0.00 -0.04 1.67 1.63 2kakA15 ARG 62 HG3 0.00 0.02 0.02 -0.04 1.67 1.67 2kakA15 ARG 62 HD2 0.00 -0.01 0.07 -0.04 3.22 3.25 2kakA15 ARG 62 HD3 0.00 0.09 -0.04 -0.04 3.22 3.23 2kakA15 ALA 63 H 0.00 0.28 -0.72 -0.55 8.40 7.42 2kakA15 ALA 63 HA 0.00 0.03 0.14 -0.75 4.34 3.76 2kakA15 ALA 63 HB3 0.00 0.06 -0.00 -0.04 1.41 1.43 2kakA15 ASN 64 H 0.01 -0.05 -0.80 -0.55 8.53 7.13 2kakA15 ASN 64 HA 0.01 0.20 0.65 -0.75 4.76 4.87 2kakA15 ASN 64 HB2 0.01 0.11 -0.10 -0.04 2.88 2.85 2kakA15 ASN 64 HB3 0.01 -0.11 0.15 -0.04 2.79 2.80 2kakA15 ASN 64 HD21 0.01 0.13 -0.08 -0.04 7.03 7.05 2kakA15 ASN 64 HD22 0.01 -0.02 -0.04 -0.04 7.74 7.64 2kakA15 CYS 65 H 0.01 0.12 -0.06 -0.55 8.50 8.02 2kakA15 CYS 65 HA 0.01 0.12 0.97 -0.75 4.58 4.92 2kakA15 CYS 65 HB2 0.01 0.03 0.04 -0.04 2.97 3.01 2kakA15 CYS 65 HB3 0.01 0.04 0.20 -0.04 2.97 3.18 2kakA15 SER 66 H 0.02 0.19 -0.08 -0.55 8.46 8.04 2kakA15 SER 66 HA 0.01 0.32 -0.10 -0.75 4.49 3.96 2kakA15 SER 66 HB2 0.03 -0.04 -0.09 -0.04 3.95 3.80 2kakA15 SER 66 HB3 0.03 0.22 -0.13 -0.04 3.93 4.01 2kakA15 CYS 67 H 0.01 -0.05 -0.65 -0.55 8.50 7.27 2kakA15 CYS 67 HA 0.01 0.04 0.41 -0.75 4.58 4.29 2kakA15 CYS 67 HB2 0.01 0.05 -0.11 -0.04 2.97 2.88 2kakA15 CYS 67 HB3 0.01 -0.02 -0.01 -0.04 2.97 2.91 2kakA15 GLY 68 H 0.01 -0.10 0.16 -0.55 8.43 7.96 2kakA15 GLY 68 HA2 0.01 0.07 0.37 -0.51 4.01 3.94 2kakA15 GLY 68 HA3 0.01 0.12 0.27 -0.51 4.01 3.89 2kakA15 ALA 69 H 0.01 -0.01 0.17 -0.55 8.40 8.03 2kakA15 ALA 69 HA 0.00 0.18 0.87 -0.75 4.34 4.64 2kakA15 ALA 69 HB3 0.01 0.04 -0.03 -0.04 1.41 1.38 2kakA15 ALA 70 H 0.00 0.17 0.11 -0.55 8.40 8.14 2kakA15 ALA 70 HA 0.00 0.03 0.30 -0.75 4.34 3.91 2kakA15 ALA 70 HB3 0.00 0.03 0.12 -0.04 1.41 1.52 2kakA15 CYS 71 H 0.00 0.13 -0.13 -0.55 8.50 7.96 2kakA15 CYS 71 HA 0.00 0.09 1.03 -0.75 4.58 4.95 2kakA15 CYS 71 HB2 0.00 0.25 -0.06 -0.04 2.97 3.13 2kakA15 CYS 71 HB3 0.00 0.00 0.02 -0.04 2.97 2.96 2kakA15 ASN 72 H 0.00 0.23 0.06 -0.55 8.53 8.27 2kakA15 ASN 72 HA -0.00 0.22 0.49 -0.75 4.76 4.71 2kakA15 ASN 72 HB2 -0.00 0.03 0.09 -0.04 2.88 2.96 2kakA15 ASN 72 HB3 -0.00 0.03 -0.04 -0.04 2.79 2.75 2kakA15 ASN 72 HD21 -0.00 0.03 -0.02 -0.04 7.03 7.00 2kakA15 ASN 72 HD22 -0.00 0.03 -0.03 -0.04 7.74 7.70 2kakA15 CYS 73 H -0.00 0.04 -0.17 -0.55 8.50 7.82 2kakA15 CYS 73 HA -0.00 0.05 0.34 -0.75 4.58 4.21 2kakA15 CYS 73 HB2 -0.01 -0.01 0.11 -0.04 2.97 3.02 2kakA15 CYS 73 HB3 -0.00 0.04 0.09 -0.04 2.97 3.06 2kakA15 ALA 74 H -0.00 0.21 0.28 -0.55 8.40 8.33 2kakA15 ALA 74 HA -0.00 0.11 0.39 -0.75 4.34 4.08 2kakA15 ALA 74 HB3 -0.00 0.04 0.16 -0.04 1.41 1.57 2kakA15 SER 75 H -0.00 0.09 -0.17 -0.55 8.46 7.84 2kakA15 SER 75 HA -0.00 0.09 0.29 -0.75 4.49 4.11 2kakA15 SER 75 HB2 -0.01 -0.01 -0.03 -0.04 3.95 3.86 2kakA15 SER 75 HB3 -0.00 0.08 0.10 -0.04 3.93 4.06 2kakA15 CYS 76 H -0.00 0.33 -0.50 -0.55 8.50 7.77 2kakA15 CYS 76 HA 0.00 0.08 0.78 -0.75 4.58 4.68 2kakA15 CYS 76 HB2 -0.00 0.16 0.01 -0.04 2.97 3.10 2kakA15 CYS 76 HB3 0.00 0.03 -0.14 -0.04 2.97 2.82 2kakA15 GLY 77 H -0.00 0.30 -0.04 -0.55 8.43 8.15 2kakA15 GLY 77 HA2 0.00 0.06 0.35 -0.51 4.01 3.91 2kakA15 GLY 77 HA3 -0.00 -0.01 0.24 -0.51 4.01 3.73 2kakA15 SER 78 H -0.00 0.43 0.07 -0.55 8.46 8.41 2kakA15 SER 78 HA -0.00 0.05 0.29 -0.75 4.49 4.08 2kakA15 SER 78 HB2 -0.00 -0.01 0.10 -0.04 3.95 4.00 2kakA15 SER 78 HB3 -0.00 0.08 0.10 -0.04 3.93 4.07 2kakA15 ALA 79 H 0.00 0.15 -0.24 -0.55 8.40 7.76 2kakA15 ALA 79 HA 0.00 -0.04 0.26 -0.75 4.34 3.81 2kakA15 ALA 79 HB3 0.00 0.12 0.03 -0.04 1.41 1.52 2kakA15 THR 80 H -0.00 -0.07 -0.52 -0.55 8.28 7.15 2kakA15 THR 80 HA -0.00 -0.02 0.17 -0.75 4.39 3.79 2kakA15 THR 80 HB -0.00 -0.08 -0.04 -0.04 4.32 4.16 2kakA15 THR 80 HG23 0.00 0.01 -0.17 -0.04 1.22 1.02 2kakA15 ALA 81 H 0.00 0.38 -0.52 -0.55 8.40 7.71 2kakA15 ALA 81 HA 0.00 0.09 0.52 -0.75 4.34 4.21 2kakA15 ALA 81 HB3 0.00 0.04 0.08 -0.04 1.41 1.49 2kakA15 PRO 82 HA -0.00 0.10 0.39 -0.51 4.44 4.43 2kakA15 PRO 82 HB2 0.00 -0.01 0.10 -0.04 2.28 2.33 2kakA15 PRO 82 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 2kakA15 PRO 82 HG2 0.00 0.02 -0.09 -0.04 2.03 1.92 2kakA15 PRO 82 HG3 0.00 0.02 0.05 -0.04 2.03 2.06 2kakA15 PRO 82 HD2 0.00 0.09 0.19 -0.04 3.68 3.92 2kakA15 PRO 82 HD3 0.00 0.19 0.22 -0.04 3.65 4.02 2kakA15 GLY 83 H 0.00 0.21 -0.83 -0.55 8.43 7.27 2kakA15 GLY 83 HA2 -0.00 0.17 0.48 -0.51 4.01 4.15 2kakA15 GLY 83 HA3 0.00 0.02 0.09 -0.51 4.01 3.61