============================================================================= 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 13.931 1.356 1.120 -99.200 -91.000 HIS 11 0.900 9.314 2.965 -1.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kakA12 GLY 31 HA2 0.01 -0.05 0.21 -0.51 4.01 3.67 2kakA12 GLY 31 HA3 0.00 -0.04 0.20 -0.51 4.01 3.66 2kakA12 GLU 32 H 0.05 0.17 0.13 -0.55 8.60 8.40 2kakA12 GLU 32 HA 0.06 0.12 0.59 -0.75 4.29 4.31 2kakA12 GLU 32 HB2 0.05 -0.02 -0.02 -0.04 2.09 2.06 2kakA12 GLU 32 HB3 0.05 -0.05 0.13 -0.04 1.99 2.08 2kakA12 GLU 32 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 2kakA12 GLU 32 HG3 0.02 0.08 -0.50 -0.04 2.34 1.90 2kakA12 HIS 33 H 0.11 0.30 0.13 -0.55 8.41 8.40 2kakA12 HIS 33 HA 0.01 0.09 0.43 -0.75 4.63 4.40 2kakA12 HIS 33 HB2 0.20 0.00 -0.30 -0.04 3.26 3.13 2kakA12 HIS 33 HB3 -0.10 0.12 -0.11 -0.04 3.20 3.08 2kakA12 HIS 33 HD2 0.04 0.20 0.24 -0.04 6.97 7.40 2kakA12 HIS 33 HE1 0.07 -0.02 -0.02 -0.04 7.75 7.74 2kakA12 THR 34 H -0.27 0.07 0.12 -0.55 8.28 7.64 2kakA12 THR 34 HA -0.08 0.08 0.62 -0.75 4.39 4.25 2kakA12 THR 34 HB -0.15 0.12 -0.21 -0.04 4.32 4.03 2kakA12 THR 34 HG23 -0.08 0.03 -0.01 -0.04 1.22 1.12 2kakA12 THR 35 H -0.08 0.27 0.21 -0.55 8.28 8.14 2kakA12 THR 35 HA -0.21 0.10 0.63 -0.75 4.39 4.16 2kakA12 THR 35 HB -0.06 -0.04 -0.30 -0.04 4.32 3.88 2kakA12 THR 35 HG23 -0.24 -0.01 -0.38 -0.04 1.22 0.55 2kakA12 CYS 36 H -0.05 0.59 0.20 -0.55 8.50 8.69 2kakA12 CYS 36 HA -0.03 0.08 0.45 -0.75 4.58 4.33 2kakA12 CYS 36 HB2 -0.01 0.08 0.09 -0.04 2.97 3.08 2kakA12 CYS 36 HB3 -0.01 -0.06 0.08 -0.04 2.97 2.95 2kakA12 GLY 37 H -0.01 0.18 0.20 -0.55 8.43 8.24 2kakA12 GLY 37 HA2 -0.01 0.15 0.25 -0.51 4.01 3.89 2kakA12 GLY 37 HA3 -0.01 0.03 0.35 -0.51 4.01 3.87 2kakA12 CYS 38 H -0.00 -0.02 -0.55 -0.55 8.50 7.37 2kakA12 CYS 38 HA 0.00 0.08 0.44 -0.75 4.58 4.35 2kakA12 CYS 38 HB2 0.01 0.32 0.21 -0.04 2.97 3.46 2kakA12 CYS 38 HB3 0.00 -0.23 0.12 -0.04 2.97 2.82 2kakA12 GLY 39 H 0.00 0.38 -0.40 -0.55 8.43 7.87 2kakA12 GLY 39 HA2 0.01 0.00 0.17 -0.51 4.01 3.68 2kakA12 GLY 39 HA3 0.01 0.08 0.41 -0.51 4.01 4.01 2kakA12 GLU 40 H 0.01 0.29 0.03 -0.55 8.60 8.39 2kakA12 GLU 40 HA 0.07 0.16 0.73 -0.75 4.29 4.49 2kakA12 GLU 40 HB2 0.04 0.12 -0.08 -0.04 2.09 2.13 2kakA12 GLU 40 HB3 0.02 -0.05 -0.31 -0.04 1.99 1.62 2kakA12 GLU 40 HG2 0.05 0.18 -0.27 -0.04 2.34 2.27 2kakA12 GLU 40 HG3 0.03 -0.01 -0.18 -0.04 2.34 2.14 2kakA12 HIS 41 H 0.20 0.18 0.09 -0.55 8.41 8.33 2kakA12 HIS 41 HA 0.03 0.08 0.54 -0.75 4.63 4.53 2kakA12 HIS 41 HB2 0.02 -0.05 0.14 -0.04 3.26 3.33 2kakA12 HIS 41 HB3 0.03 0.14 -0.02 -0.04 3.20 3.30 2kakA12 HIS 41 HD2 0.08 0.27 0.05 -0.04 6.97 7.32 2kakA12 HIS 41 HE1 0.07 -0.01 -0.14 -0.04 7.75 7.63 2kakA12 CYS 42 H -0.03 0.33 0.33 -0.55 8.50 8.58 2kakA12 CYS 42 HA 0.04 0.13 0.65 -0.75 4.58 4.64 2kakA12 CYS 42 HB2 0.01 0.12 -0.21 -0.04 2.97 2.85 2kakA12 CYS 42 HB3 -0.00 -0.08 -0.13 -0.04 2.97 2.72 2kakA12 GLY 43 H 0.02 0.18 0.06 -0.55 8.43 8.14 2kakA12 GLY 43 HA2 0.01 0.17 0.06 -0.51 4.01 3.75 2kakA12 GLY 43 HA3 0.01 0.08 0.23 -0.51 4.01 3.82 2kakA12 CYS 44 H -0.00 -0.01 -0.36 -0.55 8.50 7.58 2kakA12 CYS 44 HA -0.01 0.14 0.39 -0.75 4.58 4.35 2kakA12 CYS 44 HB2 -0.01 -0.00 0.03 -0.04 2.97 2.95 2kakA12 CYS 44 HB3 -0.01 0.04 -0.04 -0.04 2.97 2.92 2kakA12 ASN 45 H -0.02 0.34 -0.91 -0.55 8.53 7.39 2kakA12 ASN 45 HA -0.04 0.14 0.51 -0.75 4.76 4.62 2kakA12 ASN 45 HB2 -0.07 -0.08 -0.19 -0.04 2.88 2.50 2kakA12 ASN 45 HB3 -0.09 -0.05 -0.40 -0.04 2.79 2.21 2kakA12 ASN 45 HD21 -0.03 -0.11 -0.13 -0.04 7.03 6.73 2kakA12 ASN 45 HD22 -0.03 -0.14 -0.50 -0.04 7.74 7.03 2kakA12 PRO 46 HA -0.02 0.05 0.50 -0.51 4.44 4.46 2kakA12 PRO 46 HB2 -0.03 0.01 0.02 -0.04 2.28 2.24 2kakA12 PRO 46 HB3 -0.02 0.07 0.12 -0.04 2.02 2.15 2kakA12 PRO 46 HG2 -0.03 -0.02 0.09 -0.04 2.03 2.03 2kakA12 PRO 46 HG3 -0.02 0.05 0.05 -0.04 2.03 2.06 2kakA12 PRO 46 HD2 -0.03 0.08 0.01 -0.04 3.68 3.70 2kakA12 PRO 46 HD3 -0.02 0.22 -0.10 -0.04 3.65 3.71 2kakA12 CYS 47 H -0.03 0.14 0.30 -0.55 8.50 8.37 2kakA12 CYS 47 HA -0.20 0.19 0.88 -0.75 4.58 4.70 2kakA12 CYS 47 HB2 -0.68 -0.12 0.18 -0.04 2.97 2.31 2kakA12 CYS 47 HB3 -0.26 0.21 0.15 -0.04 2.97 3.03 2kakA12 ALA 48 H -0.33 0.19 0.18 -0.55 8.40 7.90 2kakA12 ALA 48 HA -0.01 0.11 0.23 -0.75 4.34 3.92 2kakA12 ALA 48 HB3 0.05 0.03 0.12 -0.04 1.41 1.57 2kakA12 CYS 49 H 0.15 -0.06 -0.54 -0.55 8.50 7.50 2kakA12 CYS 49 HA 0.10 0.24 0.86 -0.75 4.58 5.02 2kakA12 CYS 49 HB2 0.08 0.06 0.11 -0.04 2.97 3.17 2kakA12 CYS 49 HB3 0.24 0.00 -0.02 -0.04 2.97 3.15 2kakA12 GLY 50 H 0.07 0.35 -0.07 -0.55 8.43 8.23 2kakA12 GLY 50 HA2 0.05 -0.07 0.34 -0.51 4.01 3.82 2kakA12 GLY 50 HA3 0.04 0.06 0.23 -0.51 4.01 3.84 2kakA12 ARG 51 H 0.16 -0.07 -0.59 -0.55 8.46 7.40 2kakA12 ARG 51 HA 0.05 0.14 0.50 -0.75 4.34 4.27 2kakA12 ARG 51 HB2 0.02 0.11 -0.03 -0.04 1.90 1.97 2kakA12 ARG 51 HB3 -0.01 -0.08 -0.04 -0.04 1.80 1.63 2kakA12 ARG 51 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.62 2kakA12 ARG 51 HG3 -0.07 -0.00 -0.06 -0.04 1.67 1.50 2kakA12 ARG 51 HD2 -0.15 -0.04 -0.19 -0.04 3.22 2.80 2kakA12 ARG 51 HD3 0.00 -0.05 -0.41 -0.04 3.22 2.73 2kakA12 GLU 52 H 0.04 0.35 0.01 -0.55 8.60 8.46 2kakA12 GLU 52 HA 0.10 0.04 0.32 -0.75 4.29 3.99 2kakA12 GLU 52 HB2 0.04 -0.08 0.05 -0.04 2.09 2.06 2kakA12 GLU 52 HB3 0.06 -0.02 -0.36 -0.04 1.99 1.63 2kakA12 GLU 52 HG2 0.03 0.04 0.00 -0.04 2.34 2.37 2kakA12 GLU 52 HG3 0.03 0.23 0.07 -0.04 2.34 2.63 2kakA12 GLY 53 H 0.04 0.11 0.04 -0.55 8.43 8.07 2kakA12 GLY 53 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 2kakA12 GLY 53 HA3 0.01 0.04 0.29 -0.51 4.01 3.85 2kakA12 THR 54 H 0.01 0.02 0.13 -0.55 8.28 7.89 2kakA12 THR 54 HA 0.01 0.08 0.35 -0.75 4.39 4.07 2kakA12 THR 54 HB 0.00 -0.04 0.15 -0.04 4.32 4.39 2kakA12 THR 54 HG23 0.00 0.05 -0.05 -0.04 1.22 1.18 2kakA12 PRO 55 HA 0.01 0.08 0.16 -0.51 4.44 4.17 2kakA12 PRO 55 HB2 0.01 -0.07 -0.11 -0.04 2.28 2.06 2kakA12 PRO 55 HB3 0.01 0.08 -0.24 -0.04 2.02 1.84 2kakA12 PRO 55 HG2 0.01 -0.04 -0.03 -0.04 2.03 1.93 2kakA12 PRO 55 HG3 0.01 0.02 0.12 -0.04 2.03 2.14 2kakA12 PRO 55 HD2 0.01 0.00 0.18 -0.04 3.68 3.82 2kakA12 PRO 55 HD3 0.01 0.25 0.19 -0.04 3.65 4.05 2kakA12 SER 56 H 0.01 0.37 0.07 -0.55 8.46 8.36 2kakA12 SER 56 HA 0.00 0.11 0.37 -0.75 4.49 4.23 2kakA12 SER 56 HB2 0.00 -0.11 -0.06 -0.04 3.95 3.74 2kakA12 SER 56 HB3 0.00 -0.01 -0.08 -0.04 3.93 3.80 2kakA12 GLY 57 H 0.00 0.13 -0.12 -0.55 8.43 7.90 2kakA12 GLY 57 HA2 0.00 0.04 0.35 -0.51 4.01 3.90 2kakA12 GLY 57 HA3 0.00 0.12 0.23 -0.51 4.01 3.85 2kakA12 ARG 58 H 0.00 0.43 -0.70 -0.55 8.46 7.64 2kakA12 ARG 58 HA 0.00 0.15 0.78 -0.75 4.34 4.52 2kakA12 ARG 58 HB2 0.00 0.05 0.13 -0.04 1.90 2.04 2kakA12 ARG 58 HB3 0.00 -0.04 0.18 -0.04 1.80 1.90 2kakA12 ARG 58 HG2 0.00 0.02 -0.18 -0.04 1.67 1.47 2kakA12 ARG 58 HG3 0.00 -0.03 0.01 -0.04 1.67 1.61 2kakA12 ARG 58 HD2 0.00 -0.05 0.03 -0.04 3.22 3.16 2kakA12 ARG 58 HD3 0.00 0.15 -0.02 -0.04 3.22 3.31 2kakA12 ALA 59 H 0.00 0.29 -0.12 -0.55 8.40 8.02 2kakA12 ALA 59 HA 0.00 0.13 0.44 -0.75 4.34 4.16 2kakA12 ALA 59 HB3 0.00 0.02 -0.11 -0.04 1.41 1.29 2kakA12 ASN 60 H 0.00 0.17 0.07 -0.55 8.53 8.23 2kakA12 ASN 60 HA 0.00 0.10 0.36 -0.75 4.76 4.47 2kakA12 ASN 60 HB2 0.00 0.04 0.18 -0.04 2.88 3.06 2kakA12 ASN 60 HB3 0.00 -0.03 0.12 -0.04 2.79 2.85 2kakA12 ASN 60 HD21 0.00 0.08 0.14 -0.04 7.03 7.21 2kakA12 ASN 60 HD22 0.00 0.01 0.03 -0.04 7.74 7.75 2kakA12 ARG 61 H 0.00 0.66 0.31 -0.55 8.46 8.88 2kakA12 ARG 61 HA 0.00 0.25 0.69 -0.75 4.34 4.53 2kakA12 ARG 61 HB2 0.00 -0.08 -0.12 -0.04 1.90 1.67 2kakA12 ARG 61 HB3 0.00 -0.16 0.09 -0.04 1.80 1.69 2kakA12 ARG 61 HG2 0.00 -0.01 -0.11 -0.04 1.67 1.51 2kakA12 ARG 61 HG3 0.00 0.28 -0.21 -0.04 1.67 1.70 2kakA12 ARG 61 HD2 0.00 -0.17 -0.71 -0.04 3.22 2.30 2kakA12 ARG 61 HD3 0.00 -0.02 -0.23 -0.04 3.22 2.94 2kakA12 ARG 62 H 0.00 0.19 0.09 -0.55 8.46 8.19 2kakA12 ARG 62 HA 0.00 0.23 0.50 -0.75 4.34 4.31 2kakA12 ARG 62 HB2 0.00 -0.04 0.15 -0.04 1.90 1.96 2kakA12 ARG 62 HB3 0.00 0.02 0.24 -0.04 1.80 2.02 2kakA12 ARG 62 HG2 0.00 0.02 -0.07 -0.04 1.67 1.58 2kakA12 ARG 62 HG3 0.00 0.03 0.01 -0.04 1.67 1.67 2kakA12 ARG 62 HD2 0.00 0.01 0.03 -0.04 3.22 3.22 2kakA12 ARG 62 HD3 0.00 0.04 -0.11 -0.04 3.22 3.11 2kakA12 ALA 63 H 0.00 0.44 -0.95 -0.55 8.40 7.35 2kakA12 ALA 63 HA 0.00 -0.02 0.24 -0.75 4.34 3.80 2kakA12 ALA 63 HB3 0.00 0.06 0.02 -0.04 1.41 1.45 2kakA12 ASN 64 H 0.01 0.37 -0.66 -0.55 8.53 7.71 2kakA12 ASN 64 HA 0.01 0.22 0.61 -0.75 4.76 4.85 2kakA12 ASN 64 HB2 0.01 -0.02 0.05 -0.04 2.88 2.88 2kakA12 ASN 64 HB3 0.01 -0.01 0.08 -0.04 2.79 2.83 2kakA12 ASN 64 HD21 0.01 0.48 0.23 -0.04 7.03 7.70 2kakA12 ASN 64 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 2kakA12 CYS 65 H 0.01 -0.01 -0.15 -0.55 8.50 7.80 2kakA12 CYS 65 HA 0.01 -0.07 0.52 -0.75 4.58 4.29 2kakA12 CYS 65 HB2 0.01 0.01 0.08 -0.04 2.97 3.02 2kakA12 CYS 65 HB3 0.01 -0.01 0.06 -0.04 2.97 2.99 2kakA12 SER 66 H 0.02 0.09 0.20 -0.55 8.46 8.22 2kakA12 SER 66 HA 0.01 0.13 0.60 -0.75 4.49 4.48 2kakA12 SER 66 HB2 0.02 0.03 -0.30 -0.04 3.95 3.65 2kakA12 SER 66 HB3 0.02 0.19 -0.61 -0.04 3.93 3.49 2kakA12 CYS 67 H 0.01 -0.11 -0.13 -0.55 8.50 7.72 2kakA12 CYS 67 HA 0.01 -0.00 0.24 -0.75 4.58 4.08 2kakA12 CYS 67 HB2 0.01 0.03 -0.15 -0.04 2.97 2.81 2kakA12 CYS 67 HB3 0.01 0.16 -0.10 -0.04 2.97 3.00 2kakA12 GLY 68 H 0.01 0.04 0.01 -0.55 8.43 7.95 2kakA12 GLY 68 HA2 0.01 0.23 0.60 -0.51 4.01 4.34 2kakA12 GLY 68 HA3 0.01 -0.02 0.27 -0.51 4.01 3.76 2kakA12 ALA 69 H 0.00 0.15 0.11 -0.55 8.40 8.12 2kakA12 ALA 69 HA 0.00 0.16 0.39 -0.75 4.34 4.14 2kakA12 ALA 69 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2kakA12 ALA 70 H 0.00 0.02 -0.28 -0.55 8.40 7.60 2kakA12 ALA 70 HA 0.00 0.10 0.39 -0.75 4.34 4.08 2kakA12 ALA 70 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2kakA12 CYS 71 H 0.00 0.73 -0.18 -0.55 8.50 8.51 2kakA12 CYS 71 HA 0.00 0.01 0.57 -0.75 4.58 4.41 2kakA12 CYS 71 HB2 0.00 0.05 -0.26 -0.04 2.97 2.73 2kakA12 CYS 71 HB3 0.00 0.19 -0.13 -0.04 2.97 2.99 2kakA12 ASN 72 H 0.00 0.13 0.06 -0.55 8.53 8.17 2kakA12 ASN 72 HA 0.00 0.27 0.62 -0.75 4.76 4.89 2kakA12 ASN 72 HB2 -0.00 -0.01 0.01 -0.04 2.88 2.84 2kakA12 ASN 72 HB3 -0.00 0.00 0.09 -0.04 2.79 2.84 2kakA12 ASN 72 HD21 0.00 -0.05 -0.17 -0.04 7.03 6.77 2kakA12 ASN 72 HD22 0.00 0.06 -0.14 -0.04 7.74 7.63 2kakA12 CYS 73 H -0.00 0.04 -0.08 -0.55 8.50 7.91 2kakA12 CYS 73 HA -0.00 0.03 0.37 -0.75 4.58 4.22 2kakA12 CYS 73 HB2 -0.01 -0.04 0.09 -0.04 2.97 2.96 2kakA12 CYS 73 HB3 -0.00 0.06 0.05 -0.04 2.97 3.04 2kakA12 ALA 74 H -0.00 0.17 0.27 -0.55 8.40 8.29 2kakA12 ALA 74 HA -0.00 0.10 0.42 -0.75 4.34 4.10 2kakA12 ALA 74 HB3 -0.00 0.03 0.18 -0.04 1.41 1.58 2kakA12 SER 75 H -0.00 0.05 -0.16 -0.55 8.46 7.80 2kakA12 SER 75 HA -0.00 0.13 0.30 -0.75 4.49 4.16 2kakA12 SER 75 HB2 -0.01 -0.02 -0.16 -0.04 3.95 3.71 2kakA12 SER 75 HB3 -0.01 0.07 0.09 -0.04 3.93 4.05 2kakA12 CYS 76 H -0.00 0.37 -0.60 -0.55 8.50 7.71 2kakA12 CYS 76 HA 0.00 0.13 0.69 -0.75 4.58 4.64 2kakA12 CYS 76 HB2 -0.00 0.07 -0.11 -0.04 2.97 2.89 2kakA12 CYS 76 HB3 0.00 0.03 -0.03 -0.04 2.97 2.94 2kakA12 GLY 77 H -0.00 0.16 -0.05 -0.55 8.43 7.99 2kakA12 GLY 77 HA2 0.00 0.11 0.64 -0.51 4.01 4.25 2kakA12 GLY 77 HA3 -0.00 -0.06 0.27 -0.51 4.01 3.72 2kakA12 SER 78 H -0.00 0.28 0.17 -0.55 8.46 8.36 2kakA12 SER 78 HA -0.00 0.03 0.49 -0.75 4.49 4.26 2kakA12 SER 78 HB2 -0.00 0.03 0.12 -0.04 3.95 4.05 2kakA12 SER 78 HB3 -0.00 -0.03 0.06 -0.04 3.93 3.92 2kakA12 ALA 79 H -0.00 0.13 0.01 -0.55 8.40 8.00 2kakA12 ALA 79 HA -0.00 0.08 0.38 -0.75 4.34 4.04 2kakA12 ALA 79 HB3 0.00 0.10 -0.08 -0.04 1.41 1.38 2kakA12 THR 80 H -0.00 0.20 -0.05 -0.55 8.28 7.89 2kakA12 THR 80 HA 0.00 0.17 0.85 -0.75 4.39 4.66 2kakA12 THR 80 HB -0.00 0.02 0.05 -0.04 4.32 4.35 2kakA12 THR 80 HG23 0.00 0.00 -0.07 -0.04 1.22 1.11 2kakA12 ALA 81 H 0.00 0.35 0.08 -0.55 8.40 8.28 2kakA12 ALA 81 HA -0.00 0.11 0.52 -0.75 4.34 4.22 2kakA12 ALA 81 HB3 -0.00 0.03 -0.08 -0.04 1.41 1.32 2kakA12 PRO 82 HA 0.00 0.02 0.38 -0.51 4.44 4.33 2kakA12 PRO 82 HB2 0.00 0.05 -0.07 -0.04 2.28 2.22 2kakA12 PRO 82 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 2kakA12 PRO 82 HG2 -0.00 0.05 0.05 -0.04 2.03 2.09 2kakA12 PRO 82 HG3 -0.00 0.04 0.06 -0.04 2.03 2.09 2kakA12 PRO 82 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 2kakA12 PRO 82 HD3 -0.00 0.13 0.13 -0.04 3.65 3.87 2kakA12 GLY 83 H 0.00 0.11 0.09 -0.55 8.43 8.09 2kakA12 GLY 83 HA2 0.00 0.02 0.19 -0.51 4.01 3.72 2kakA12 GLY 83 HA3 0.00 0.22 0.61 -0.51 4.01 4.33