============================================================================= 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 13.788 2.210 0.753 -99.200 -91.000 HIS 11 0.900 8.872 3.130 -1.432 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kakA19 GLY 31 HA2 0.03 -0.03 0.16 -0.51 4.01 3.65 2kakA19 GLY 31 HA3 0.01 -0.04 0.21 -0.51 4.01 3.68 2kakA19 GLU 32 H 0.06 0.17 0.12 -0.55 8.60 8.41 2kakA19 GLU 32 HA 0.06 0.15 0.83 -0.75 4.29 4.57 2kakA19 GLU 32 HB2 0.05 -0.01 -0.04 -0.04 2.09 2.05 2kakA19 GLU 32 HB3 0.05 -0.04 0.11 -0.04 1.99 2.07 2kakA19 GLU 32 HG2 0.03 0.15 -0.36 -0.04 2.34 2.11 2kakA19 GLU 32 HG3 0.03 0.03 -0.22 -0.04 2.34 2.15 2kakA19 HIS 33 H 0.16 0.17 0.11 -0.55 8.41 8.30 2kakA19 HIS 33 HA 0.01 0.13 0.76 -0.75 4.63 4.77 2kakA19 HIS 33 HB2 0.20 0.01 -0.04 -0.04 3.26 3.39 2kakA19 HIS 33 HB3 -0.07 0.15 -0.06 -0.04 3.20 3.17 2kakA19 HIS 33 HD2 0.04 0.30 -0.15 -0.04 6.97 7.11 2kakA19 HIS 33 HE1 0.07 0.01 -0.06 -0.04 7.75 7.72 2kakA19 THR 34 H -0.18 0.05 0.15 -0.55 8.28 7.74 2kakA19 THR 34 HA -0.07 0.09 0.66 -0.75 4.39 4.32 2kakA19 THR 34 HB -0.14 0.06 0.08 -0.04 4.32 4.28 2kakA19 THR 34 HG23 -0.07 0.01 -0.08 -0.04 1.22 1.04 2kakA19 THR 35 H -0.08 0.23 0.15 -0.55 8.28 8.03 2kakA19 THR 35 HA -0.23 0.17 0.67 -0.75 4.39 4.25 2kakA19 THR 35 HB -0.06 -0.08 -0.28 -0.04 4.32 3.86 2kakA19 THR 35 HG23 -0.36 0.01 -0.33 -0.04 1.22 0.50 2kakA19 CYS 36 H -0.05 0.45 0.04 -0.55 8.50 8.40 2kakA19 CYS 36 HA -0.02 0.08 0.53 -0.75 4.58 4.41 2kakA19 CYS 36 HB2 -0.01 0.12 0.10 -0.04 2.97 3.14 2kakA19 CYS 36 HB3 -0.00 0.01 0.08 -0.04 2.97 3.02 2kakA19 GLY 37 H -0.02 0.21 0.21 -0.55 8.43 8.29 2kakA19 GLY 37 HA2 -0.01 0.12 0.21 -0.51 4.01 3.82 2kakA19 GLY 37 HA3 -0.01 0.03 0.32 -0.51 4.01 3.84 2kakA19 CYS 38 H -0.00 0.03 -0.59 -0.55 8.50 7.39 2kakA19 CYS 38 HA 0.00 0.07 0.56 -0.75 4.58 4.47 2kakA19 CYS 38 HB2 0.01 0.33 0.11 -0.04 2.97 3.38 2kakA19 CYS 38 HB3 0.00 -0.27 0.10 -0.04 2.97 2.76 2kakA19 GLY 39 H 0.00 0.24 -0.43 -0.55 8.43 7.70 2kakA19 GLY 39 HA2 0.01 -0.05 0.17 -0.51 4.01 3.63 2kakA19 GLY 39 HA3 0.01 0.07 0.41 -0.51 4.01 4.00 2kakA19 GLU 40 H 0.01 0.36 -0.02 -0.55 8.60 8.40 2kakA19 GLU 40 HA 0.07 0.07 0.45 -0.75 4.29 4.13 2kakA19 GLU 40 HB2 0.03 0.20 -0.47 -0.04 2.09 1.81 2kakA19 GLU 40 HB3 0.02 -0.10 -0.14 -0.04 1.99 1.73 2kakA19 GLU 40 HG2 0.04 0.11 -0.21 -0.04 2.34 2.24 2kakA19 GLU 40 HG3 0.05 -0.04 0.02 -0.04 2.34 2.33 2kakA19 HIS 41 H 0.21 0.15 0.03 -0.55 8.41 8.25 2kakA19 HIS 41 HA 0.03 0.01 0.47 -0.75 4.63 4.39 2kakA19 HIS 41 HB2 0.02 -0.03 0.06 -0.04 3.26 3.27 2kakA19 HIS 41 HB3 0.03 0.08 -0.16 -0.04 3.20 3.10 2kakA19 HIS 41 HD2 0.07 0.22 0.02 -0.04 6.97 7.24 2kakA19 HIS 41 HE1 0.07 -0.03 -0.08 -0.04 7.75 7.66 2kakA19 CYS 42 H 0.00 0.27 0.34 -0.55 8.50 8.57 2kakA19 CYS 42 HA 0.04 0.34 0.64 -0.75 4.58 4.84 2kakA19 CYS 42 HB2 0.02 0.21 -0.15 -0.04 2.97 3.01 2kakA19 CYS 42 HB3 0.00 -0.11 0.01 -0.04 2.97 2.83 2kakA19 GLY 43 H 0.02 0.33 0.14 -0.55 8.43 8.37 2kakA19 GLY 43 HA2 0.02 0.08 0.10 -0.51 4.01 3.69 2kakA19 GLY 43 HA3 0.01 0.23 0.31 -0.51 4.01 4.06 2kakA19 CYS 44 H 0.00 0.08 -0.97 -0.55 8.50 7.07 2kakA19 CYS 44 HA -0.01 0.16 0.72 -0.75 4.58 4.70 2kakA19 CYS 44 HB2 -0.01 -0.03 0.03 -0.04 2.97 2.93 2kakA19 CYS 44 HB3 -0.00 -0.00 -0.07 -0.04 2.97 2.85 2kakA19 ASN 45 H -0.02 0.37 -0.25 -0.55 8.53 8.09 2kakA19 ASN 45 HA -0.04 0.12 0.47 -0.75 4.76 4.55 2kakA19 ASN 45 HB2 -0.05 -0.07 -0.14 -0.04 2.88 2.58 2kakA19 ASN 45 HB3 -0.09 0.00 -0.39 -0.04 2.79 2.27 2kakA19 ASN 45 HD21 -0.02 -0.11 -0.04 -0.04 7.03 6.82 2kakA19 ASN 45 HD22 -0.03 -0.12 -0.45 -0.04 7.74 7.11 2kakA19 PRO 46 HA -0.01 0.07 0.48 -0.51 4.44 4.46 2kakA19 PRO 46 HB2 -0.03 0.01 -0.02 -0.04 2.28 2.21 2kakA19 PRO 46 HB3 -0.01 0.06 0.07 -0.04 2.02 2.10 2kakA19 PRO 46 HG2 -0.03 -0.00 0.04 -0.04 2.03 2.00 2kakA19 PRO 46 HG3 -0.02 0.06 0.01 -0.04 2.03 2.04 2kakA19 PRO 46 HD2 -0.03 0.10 0.04 -0.04 3.68 3.75 2kakA19 PRO 46 HD3 -0.02 0.17 -0.16 -0.04 3.65 3.60 2kakA19 CYS 47 H -0.02 0.19 0.27 -0.55 8.50 8.39 2kakA19 CYS 47 HA -0.18 0.17 0.79 -0.75 4.58 4.61 2kakA19 CYS 47 HB2 -0.50 -0.12 0.11 -0.04 2.97 2.42 2kakA19 CYS 47 HB3 -0.18 0.34 0.06 -0.04 2.97 3.15 2kakA19 ALA 48 H -0.37 0.20 0.18 -0.55 8.40 7.86 2kakA19 ALA 48 HA -0.04 0.10 0.19 -0.75 4.34 3.84 2kakA19 ALA 48 HB3 -0.03 0.03 0.11 -0.04 1.41 1.48 2kakA19 CYS 49 H 0.12 -0.03 -0.42 -0.55 8.50 7.63 2kakA19 CYS 49 HA 0.10 0.23 0.87 -0.75 4.58 5.03 2kakA19 CYS 49 HB2 0.08 0.05 0.11 -0.04 2.97 3.17 2kakA19 CYS 49 HB3 0.26 0.02 0.01 -0.04 2.97 3.22 2kakA19 GLY 50 H 0.07 0.38 0.02 -0.55 8.43 8.35 2kakA19 GLY 50 HA2 0.05 -0.04 0.34 -0.51 4.01 3.85 2kakA19 GLY 50 HA3 0.04 0.08 0.24 -0.51 4.01 3.86 2kakA19 ARG 51 H 0.16 -0.03 -0.48 -0.55 8.46 7.55 2kakA19 ARG 51 HA 0.05 0.04 0.41 -0.75 4.34 4.09 2kakA19 ARG 51 HB2 -0.00 0.06 0.00 -0.04 1.90 1.92 2kakA19 ARG 51 HB3 0.02 -0.02 -0.01 -0.04 1.80 1.74 2kakA19 ARG 51 HG2 0.01 -0.09 -0.11 -0.04 1.67 1.43 2kakA19 ARG 51 HG3 -0.02 0.03 0.02 -0.04 1.67 1.66 2kakA19 ARG 51 HD2 -0.23 -0.01 -0.10 -0.04 3.22 2.84 2kakA19 ARG 51 HD3 -0.08 0.00 -0.04 -0.04 3.22 3.06 2kakA19 GLU 52 H 0.05 0.02 0.22 -0.55 8.60 8.34 2kakA19 GLU 52 HA 0.08 0.04 0.62 -0.75 4.29 4.27 2kakA19 GLU 52 HB2 0.03 0.08 0.12 -0.04 2.09 2.27 2kakA19 GLU 52 HB3 0.03 -0.12 0.17 -0.04 1.99 2.03 2kakA19 GLU 52 HG2 0.05 0.04 -0.49 -0.04 2.34 1.89 2kakA19 GLU 52 HG3 0.04 0.13 -0.03 -0.04 2.34 2.44 2kakA19 GLY 53 H 0.03 -0.19 0.14 -0.55 8.43 7.86 2kakA19 GLY 53 HA2 0.01 -0.02 0.35 -0.51 4.01 3.83 2kakA19 GLY 53 HA3 0.02 0.18 0.50 -0.51 4.01 4.20 2kakA19 THR 54 H 0.01 0.09 0.11 -0.55 8.28 7.94 2kakA19 THR 54 HA 0.01 0.08 0.47 -0.75 4.39 4.19 2kakA19 THR 54 HB 0.00 0.01 0.14 -0.04 4.32 4.43 2kakA19 THR 54 HG23 0.00 0.05 -0.02 -0.04 1.22 1.21 2kakA19 PRO 55 HA 0.01 0.10 -0.02 -0.51 4.44 4.02 2kakA19 PRO 55 HB2 0.01 -0.05 -0.10 -0.04 2.28 2.10 2kakA19 PRO 55 HB3 0.01 -0.15 -0.17 -0.04 2.02 1.67 2kakA19 PRO 55 HG2 0.01 0.04 0.01 -0.04 2.03 2.04 2kakA19 PRO 55 HG3 0.01 0.01 0.06 -0.04 2.03 2.07 2kakA19 PRO 55 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 2kakA19 PRO 55 HD3 0.01 0.26 0.25 -0.04 3.65 4.13 2kakA19 SER 56 H 0.01 0.19 -0.05 -0.55 8.46 8.07 2kakA19 SER 56 HA 0.00 0.12 0.27 -0.75 4.49 4.13 2kakA19 SER 56 HB2 0.00 -0.06 -0.15 -0.04 3.95 3.70 2kakA19 SER 56 HB3 0.00 0.02 -0.02 -0.04 3.93 3.89 2kakA19 GLY 57 H 0.00 0.03 -0.55 -0.55 8.43 7.37 2kakA19 GLY 57 HA2 0.00 0.02 0.30 -0.51 4.01 3.82 2kakA19 GLY 57 HA3 0.00 0.15 0.46 -0.51 4.01 4.11 2kakA19 ARG 58 H 0.00 0.53 -0.39 -0.55 8.46 8.05 2kakA19 ARG 58 HA 0.00 0.13 0.60 -0.75 4.34 4.32 2kakA19 ARG 58 HB2 0.00 0.01 0.11 -0.04 1.90 1.99 2kakA19 ARG 58 HB3 0.00 -0.01 0.17 -0.04 1.80 1.92 2kakA19 ARG 58 HG2 0.00 0.01 -0.03 -0.04 1.67 1.60 2kakA19 ARG 58 HG3 0.00 0.06 0.05 -0.04 1.67 1.75 2kakA19 ARG 58 HD2 0.00 -0.01 0.03 -0.04 3.22 3.19 2kakA19 ARG 58 HD3 0.00 -0.00 0.02 -0.04 3.22 3.19 2kakA19 ALA 59 H 0.00 0.56 -0.63 -0.55 8.40 7.78 2kakA19 ALA 59 HA 0.00 0.10 0.22 -0.75 4.34 3.91 2kakA19 ALA 59 HB3 0.00 0.02 -0.08 -0.04 1.41 1.31 2kakA19 ASN 60 H 0.00 0.20 -0.06 -0.55 8.53 8.13 2kakA19 ASN 60 HA 0.00 0.15 0.79 -0.75 4.76 4.95 2kakA19 ASN 60 HB2 0.00 0.08 0.15 -0.04 2.88 3.07 2kakA19 ASN 60 HB3 0.00 0.02 -0.04 -0.04 2.79 2.73 2kakA19 ASN 60 HD21 0.00 -0.06 -0.10 -0.04 7.03 6.83 2kakA19 ASN 60 HD22 0.00 0.03 -0.03 -0.04 7.74 7.71 2kakA19 ARG 61 H 0.00 0.06 -0.28 -0.55 8.46 7.68 2kakA19 ARG 61 HA 0.00 0.13 0.49 -0.75 4.34 4.21 2kakA19 ARG 61 HB2 0.01 -0.19 -0.06 -0.04 1.90 1.62 2kakA19 ARG 61 HB3 0.00 0.09 0.17 -0.04 1.80 2.02 2kakA19 ARG 61 HG2 0.00 -0.11 -0.12 -0.04 1.67 1.40 2kakA19 ARG 61 HG3 0.01 0.15 -0.01 -0.04 1.67 1.78 2kakA19 ARG 61 HD2 0.00 0.14 0.01 -0.04 3.22 3.33 2kakA19 ARG 61 HD3 0.00 -0.07 -0.05 -0.04 3.22 3.07 2kakA19 ARG 62 H 0.00 0.22 0.15 -0.55 8.46 8.28 2kakA19 ARG 62 HA 0.00 0.13 0.25 -0.75 4.34 3.97 2kakA19 ARG 62 HB2 0.00 0.09 0.23 -0.04 1.90 2.18 2kakA19 ARG 62 HB3 0.00 -0.11 0.08 -0.04 1.80 1.74 2kakA19 ARG 62 HG2 0.00 0.08 0.07 -0.04 1.67 1.78 2kakA19 ARG 62 HG3 0.00 0.04 0.07 -0.04 1.67 1.74 2kakA19 ARG 62 HD2 0.00 -0.02 -0.31 -0.04 3.22 2.85 2kakA19 ARG 62 HD3 0.00 0.02 0.01 -0.04 3.22 3.21 2kakA19 ALA 63 H 0.01 0.05 -0.15 -0.55 8.40 7.76 2kakA19 ALA 63 HA 0.01 0.12 0.45 -0.75 4.34 4.17 2kakA19 ALA 63 HB3 0.00 0.05 0.03 -0.04 1.41 1.46 2kakA19 ASN 64 H 0.01 0.25 -0.04 -0.55 8.53 8.19 2kakA19 ASN 64 HA 0.01 0.04 0.29 -0.75 4.76 4.34 2kakA19 ASN 64 HB2 0.02 0.05 0.08 -0.04 2.88 2.99 2kakA19 ASN 64 HB3 0.01 0.12 0.16 -0.04 2.79 3.05 2kakA19 ASN 64 HD21 0.01 0.07 -0.19 -0.04 7.03 6.87 2kakA19 ASN 64 HD22 0.01 0.04 -0.09 -0.04 7.74 7.66 2kakA19 CYS 65 H 0.01 -0.02 -0.34 -0.55 8.50 7.60 2kakA19 CYS 65 HA 0.01 0.06 0.57 -0.75 4.58 4.48 2kakA19 CYS 65 HB2 0.01 -0.05 0.05 -0.04 2.97 2.93 2kakA19 CYS 65 HB3 0.01 -0.11 0.16 -0.04 2.97 2.99 2kakA19 SER 66 H 0.02 0.70 0.21 -0.55 8.46 8.84 2kakA19 SER 66 HA 0.01 -0.10 0.19 -0.75 4.49 3.84 2kakA19 SER 66 HB2 0.02 0.11 -0.65 -0.04 3.95 3.39 2kakA19 SER 66 HB3 0.03 0.15 0.08 -0.04 3.93 4.15 2kakA19 CYS 67 H 0.02 0.01 -0.44 -0.55 8.50 7.53 2kakA19 CYS 67 HA 0.02 0.07 0.56 -0.75 4.58 4.47 2kakA19 CYS 67 HB2 0.02 0.03 -0.12 -0.04 2.97 2.86 2kakA19 CYS 67 HB3 0.03 0.13 -0.07 -0.04 2.97 3.02 2kakA19 GLY 68 H 0.01 0.03 0.07 -0.55 8.43 8.00 2kakA19 GLY 68 HA2 0.01 0.15 0.69 -0.51 4.01 4.34 2kakA19 GLY 68 HA3 0.01 0.01 0.09 -0.51 4.01 3.60 2kakA19 ALA 69 H 0.01 0.08 0.14 -0.55 8.40 8.08 2kakA19 ALA 69 HA 0.00 0.04 0.34 -0.75 4.34 3.96 2kakA19 ALA 69 HB3 0.01 0.03 0.09 -0.04 1.41 1.50 2kakA19 ALA 70 H 0.00 0.08 0.17 -0.55 8.40 8.11 2kakA19 ALA 70 HA 0.00 0.00 0.32 -0.75 4.34 3.91 2kakA19 ALA 70 HB3 0.00 0.03 0.07 -0.04 1.41 1.48 2kakA19 CYS 71 H 0.00 0.24 -0.20 -0.55 8.50 8.00 2kakA19 CYS 71 HA 0.00 0.04 0.91 -0.75 4.58 4.78 2kakA19 CYS 71 HB2 0.01 0.17 -0.32 -0.04 2.97 2.78 2kakA19 CYS 71 HB3 0.00 0.29 -0.17 -0.04 2.97 3.06 2kakA19 ASN 72 H 0.00 0.17 0.06 -0.55 8.53 8.22 2kakA19 ASN 72 HA 0.00 0.25 0.61 -0.75 4.76 4.87 2kakA19 ASN 72 HB2 0.00 0.01 0.00 -0.04 2.88 2.85 2kakA19 ASN 72 HB3 0.00 0.00 0.08 -0.04 2.79 2.83 2kakA19 ASN 72 HD21 0.00 0.01 -0.06 -0.04 7.03 6.94 2kakA19 ASN 72 HD22 0.00 0.02 -0.09 -0.04 7.74 7.62 2kakA19 CYS 73 H -0.00 0.07 -0.10 -0.55 8.50 7.92 2kakA19 CYS 73 HA -0.00 0.05 0.41 -0.75 4.58 4.28 2kakA19 CYS 73 HB2 -0.00 -0.01 0.08 -0.04 2.97 3.00 2kakA19 CYS 73 HB3 -0.00 0.07 0.07 -0.04 2.97 3.06 2kakA19 ALA 74 H -0.00 0.20 0.28 -0.55 8.40 8.33 2kakA19 ALA 74 HA -0.00 0.09 0.33 -0.75 4.34 4.01 2kakA19 ALA 74 HB3 -0.00 0.03 0.15 -0.04 1.41 1.55 2kakA19 SER 75 H -0.00 0.09 -0.21 -0.55 8.46 7.78 2kakA19 SER 75 HA -0.00 0.09 0.31 -0.75 4.49 4.13 2kakA19 SER 75 HB2 -0.00 0.00 -0.05 -0.04 3.95 3.86 2kakA19 SER 75 HB3 -0.00 0.06 0.08 -0.04 3.93 4.03 2kakA19 CYS 76 H -0.00 0.44 -0.44 -0.55 8.50 7.95 2kakA19 CYS 76 HA 0.00 0.08 0.76 -0.75 4.58 4.66 2kakA19 CYS 76 HB2 0.00 0.10 -0.05 -0.04 2.97 2.98 2kakA19 CYS 76 HB3 0.00 0.06 -0.07 -0.04 2.97 2.93 2kakA19 GLY 77 H 0.00 0.14 -0.15 -0.55 8.43 7.88 2kakA19 GLY 77 HA2 0.00 0.05 0.36 -0.51 4.01 3.91 2kakA19 GLY 77 HA3 0.00 -0.05 0.25 -0.51 4.01 3.70 2kakA19 SER 78 H 0.00 0.36 -0.07 -0.55 8.46 8.19 2kakA19 SER 78 HA 0.00 -0.07 0.23 -0.75 4.49 3.89 2kakA19 SER 78 HB2 0.00 0.06 0.08 -0.04 3.95 4.05 2kakA19 SER 78 HB3 0.00 -0.02 0.03 -0.04 3.93 3.90 2kakA19 ALA 79 H 0.00 0.04 -0.10 -0.55 8.40 7.79 2kakA19 ALA 79 HA 0.00 0.11 0.42 -0.75 4.34 4.12 2kakA19 ALA 79 HB3 0.00 0.04 0.05 -0.04 1.41 1.46 2kakA19 THR 80 H 0.00 0.18 0.07 -0.55 8.28 7.98 2kakA19 THR 80 HA 0.00 0.14 0.57 -0.75 4.39 4.35 2kakA19 THR 80 HB 0.00 0.05 0.10 -0.04 4.32 4.43 2kakA19 THR 80 HG23 0.00 0.00 0.00 -0.04 1.22 1.18 2kakA19 ALA 81 H 0.00 0.39 0.22 -0.55 8.40 8.46 2kakA19 ALA 81 HA 0.00 0.14 0.63 -0.75 4.34 4.36 2kakA19 ALA 81 HB3 0.00 -0.02 0.04 -0.04 1.41 1.39 2kakA19 PRO 82 HA 0.00 0.13 0.39 -0.51 4.44 4.45 2kakA19 PRO 82 HB2 0.00 0.05 0.01 -0.04 2.28 2.30 2kakA19 PRO 82 HB3 0.00 0.04 0.10 -0.04 2.02 2.12 2kakA19 PRO 82 HG2 0.00 -0.05 0.08 -0.04 2.03 2.02 2kakA19 PRO 82 HG3 0.00 0.07 0.07 -0.04 2.03 2.13 2kakA19 PRO 82 HD2 0.00 0.04 0.21 -0.04 3.68 3.90 2kakA19 PRO 82 HD3 0.00 0.21 0.19 -0.04 3.65 4.01 2kakA19 GLY 83 H 0.00 0.02 -0.20 -0.55 8.43 7.70 2kakA19 GLY 83 HA2 0.00 0.09 0.08 -0.51 4.01 3.67 2kakA19 GLY 83 HA3 0.00 0.16 0.32 -0.51 4.01 3.98