============================================================================= 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 13.889 1.646 0.519 -99.200 -91.000 HIS 11 0.900 9.163 3.340 -1.535 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kakA16 GLY 31 HA2 0.03 -0.05 0.20 -0.51 4.01 3.68 2kakA16 GLY 31 HA3 0.02 -0.04 0.20 -0.51 4.01 3.68 2kakA16 GLU 32 H 0.07 0.27 0.17 -0.55 8.60 8.56 2kakA16 GLU 32 HA 0.06 0.08 0.46 -0.75 4.29 4.13 2kakA16 GLU 32 HB2 0.04 -0.08 0.15 -0.04 2.09 2.16 2kakA16 GLU 32 HB3 0.03 0.14 -0.16 -0.04 1.99 1.96 2kakA16 GLU 32 HG2 0.03 -0.03 -0.11 -0.04 2.34 2.20 2kakA16 GLU 32 HG3 0.03 0.05 -0.19 -0.04 2.34 2.19 2kakA16 HIS 33 H 0.11 0.18 0.13 -0.55 8.41 8.28 2kakA16 HIS 33 HA -0.00 0.21 0.87 -0.75 4.63 4.95 2kakA16 HIS 33 HB2 0.16 0.02 -0.10 -0.04 3.26 3.29 2kakA16 HIS 33 HB3 -0.17 0.02 -0.14 -0.04 3.20 2.88 2kakA16 HIS 33 HD2 0.03 0.32 0.11 -0.04 6.97 7.38 2kakA16 HIS 33 HE1 0.07 0.01 -0.13 -0.04 7.75 7.66 2kakA16 THR 34 H -0.33 0.06 0.06 -0.55 8.28 7.52 2kakA16 THR 34 HA -0.09 0.12 0.48 -0.75 4.39 4.14 2kakA16 THR 34 HB -0.16 0.06 0.03 -0.04 4.32 4.21 2kakA16 THR 34 HG23 -0.08 0.00 -0.00 -0.04 1.22 1.10 2kakA16 THR 35 H -0.10 0.46 0.16 -0.55 8.28 8.25 2kakA16 THR 35 HA -0.25 0.04 0.46 -0.75 4.39 3.89 2kakA16 THR 35 HB -0.08 -0.10 -0.29 -0.04 4.32 3.81 2kakA16 THR 35 HG23 -0.27 -0.02 -0.22 -0.04 1.22 0.67 2kakA16 CYS 36 H -0.05 0.45 0.00 -0.55 8.50 8.35 2kakA16 CYS 36 HA -0.03 0.12 0.41 -0.75 4.58 4.32 2kakA16 CYS 36 HB2 -0.01 0.09 0.06 -0.04 2.97 3.08 2kakA16 CYS 36 HB3 -0.01 -0.01 0.01 -0.04 2.97 2.92 2kakA16 GLY 37 H -0.02 0.20 0.13 -0.55 8.43 8.19 2kakA16 GLY 37 HA2 -0.01 0.13 0.17 -0.51 4.01 3.79 2kakA16 GLY 37 HA3 -0.01 0.03 0.30 -0.51 4.01 3.82 2kakA16 CYS 38 H -0.01 0.02 -0.45 -0.55 8.50 7.51 2kakA16 CYS 38 HA 0.00 0.07 0.45 -0.75 4.58 4.35 2kakA16 CYS 38 HB2 0.00 0.18 0.03 -0.04 2.97 3.14 2kakA16 CYS 38 HB3 0.00 -0.20 0.05 -0.04 2.97 2.77 2kakA16 GLY 39 H -0.01 0.29 -0.55 -0.55 8.43 7.62 2kakA16 GLY 39 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.63 2kakA16 GLY 39 HA3 0.01 0.08 0.39 -0.51 4.01 3.98 2kakA16 GLU 40 H -0.01 0.37 -0.04 -0.55 8.60 8.38 2kakA16 GLU 40 HA 0.06 0.08 0.53 -0.75 4.29 4.20 2kakA16 GLU 40 HB2 0.03 0.19 -0.26 -0.04 2.09 2.01 2kakA16 GLU 40 HB3 0.02 -0.09 -0.16 -0.04 1.99 1.72 2kakA16 GLU 40 HG2 0.05 0.11 -0.30 -0.04 2.34 2.16 2kakA16 GLU 40 HG3 0.06 -0.03 0.02 -0.04 2.34 2.35 2kakA16 HIS 41 H 0.18 0.17 0.05 -0.55 8.41 8.26 2kakA16 HIS 41 HA 0.03 0.04 0.41 -0.75 4.63 4.36 2kakA16 HIS 41 HB2 0.02 -0.04 0.10 -0.04 3.26 3.31 2kakA16 HIS 41 HB3 0.03 0.11 -0.08 -0.04 3.20 3.21 2kakA16 HIS 41 HD2 0.07 0.32 -0.08 -0.04 6.97 7.23 2kakA16 HIS 41 HE1 0.06 -0.01 -0.10 -0.04 7.75 7.66 2kakA16 CYS 42 H -0.00 0.40 0.35 -0.55 8.50 8.70 2kakA16 CYS 42 HA 0.05 0.07 0.49 -0.75 4.58 4.43 2kakA16 CYS 42 HB2 0.03 0.22 -0.30 -0.04 2.97 2.88 2kakA16 CYS 42 HB3 0.01 -0.03 -0.05 -0.04 2.97 2.86 2kakA16 GLY 43 H 0.02 0.16 0.05 -0.55 8.43 8.12 2kakA16 GLY 43 HA2 0.01 0.17 -0.01 -0.51 4.01 3.67 2kakA16 GLY 43 HA3 0.01 0.07 0.25 -0.51 4.01 3.83 2kakA16 CYS 44 H 0.00 0.03 -0.27 -0.55 8.50 7.72 2kakA16 CYS 44 HA -0.00 0.13 0.42 -0.75 4.58 4.37 2kakA16 CYS 44 HB2 -0.00 0.09 0.03 -0.04 2.97 3.05 2kakA16 CYS 44 HB3 -0.00 -0.06 -0.01 -0.04 2.97 2.86 2kakA16 ASN 45 H -0.02 0.22 -0.81 -0.55 8.53 7.38 2kakA16 ASN 45 HA -0.03 0.13 0.51 -0.75 4.76 4.62 2kakA16 ASN 45 HB2 -0.03 -0.20 -0.27 -0.04 2.88 2.33 2kakA16 ASN 45 HB3 -0.06 0.10 -0.27 -0.04 2.79 2.51 2kakA16 ASN 45 HD21 -0.07 -0.00 -0.40 -0.04 7.03 6.52 2kakA16 ASN 45 HD22 -0.04 -0.06 -0.05 -0.04 7.74 7.54 2kakA16 PRO 46 HA -0.01 0.04 0.55 -0.51 4.44 4.51 2kakA16 PRO 46 HB2 -0.02 0.01 -0.00 -0.04 2.28 2.22 2kakA16 PRO 46 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 2kakA16 PRO 46 HG2 -0.03 -0.01 0.07 -0.04 2.03 2.02 2kakA16 PRO 46 HG3 -0.02 0.04 0.05 -0.04 2.03 2.07 2kakA16 PRO 46 HD2 -0.03 0.08 0.10 -0.04 3.68 3.79 2kakA16 PRO 46 HD3 -0.02 0.23 -0.05 -0.04 3.65 3.77 2kakA16 CYS 47 H -0.02 0.13 0.29 -0.55 8.50 8.34 2kakA16 CYS 47 HA -0.18 0.19 0.86 -0.75 4.58 4.70 2kakA16 CYS 47 HB2 -0.53 -0.10 0.10 -0.04 2.97 2.40 2kakA16 CYS 47 HB3 -0.21 0.23 0.02 -0.04 2.97 2.97 2kakA16 ALA 48 H -0.30 0.20 0.18 -0.55 8.40 7.92 2kakA16 ALA 48 HA -0.01 0.12 0.23 -0.75 4.34 3.92 2kakA16 ALA 48 HB3 0.03 0.03 0.12 -0.04 1.41 1.55 2kakA16 CYS 49 H 0.12 -0.09 -0.71 -0.55 8.50 7.28 2kakA16 CYS 49 HA 0.09 0.25 0.83 -0.75 4.58 5.00 2kakA16 CYS 49 HB2 0.08 0.07 0.12 -0.04 2.97 3.20 2kakA16 CYS 49 HB3 0.27 0.00 -0.09 -0.04 2.97 3.11 2kakA16 GLY 50 H 0.07 0.35 0.02 -0.55 8.43 8.33 2kakA16 GLY 50 HA2 0.05 -0.06 0.38 -0.51 4.01 3.87 2kakA16 GLY 50 HA3 0.04 0.08 0.25 -0.51 4.01 3.87 2kakA16 ARG 51 H 0.14 -0.05 -0.76 -0.55 8.46 7.23 2kakA16 ARG 51 HA 0.04 0.12 0.43 -0.75 4.34 4.18 2kakA16 ARG 51 HB2 -0.00 0.12 0.02 -0.04 1.90 1.99 2kakA16 ARG 51 HB3 -0.01 -0.12 -0.07 -0.04 1.80 1.56 2kakA16 ARG 51 HG2 -0.04 0.03 -0.08 -0.04 1.67 1.55 2kakA16 ARG 51 HG3 -0.12 0.01 -0.08 -0.04 1.67 1.44 2kakA16 ARG 51 HD2 -0.73 -0.04 -0.18 -0.04 3.22 2.23 2kakA16 ARG 51 HD3 -0.05 -0.01 -0.71 -0.04 3.22 2.42 2kakA16 GLU 52 H 0.03 0.47 0.23 -0.55 8.60 8.79 2kakA16 GLU 52 HA 0.08 0.02 0.28 -0.75 4.29 3.91 2kakA16 GLU 52 HB2 0.05 -0.02 0.12 -0.04 2.09 2.20 2kakA16 GLU 52 HB3 0.07 0.02 -0.19 -0.04 1.99 1.86 2kakA16 GLU 52 HG2 0.03 0.04 -0.06 -0.04 2.34 2.32 2kakA16 GLU 52 HG3 0.03 0.28 -0.02 -0.04 2.34 2.59 2kakA16 GLY 53 H 0.03 0.10 0.06 -0.55 8.43 8.07 2kakA16 GLY 53 HA2 0.00 0.13 0.58 -0.51 4.01 4.21 2kakA16 GLY 53 HA3 0.01 0.02 0.37 -0.51 4.01 3.89 2kakA16 THR 54 H 0.00 0.07 0.13 -0.55 8.28 7.93 2kakA16 THR 54 HA 0.01 0.12 0.43 -0.75 4.39 4.19 2kakA16 THR 54 HB 0.00 -0.03 0.12 -0.04 4.32 4.37 2kakA16 THR 54 HG23 0.00 0.05 -0.05 -0.04 1.22 1.19 2kakA16 PRO 55 HA 0.01 0.01 -0.16 -0.51 4.44 3.79 2kakA16 PRO 55 HB2 0.01 -0.18 -0.36 -0.04 2.28 1.70 2kakA16 PRO 55 HB3 0.01 -0.07 -0.48 -0.04 2.02 1.44 2kakA16 PRO 55 HG2 0.00 -0.04 -0.04 -0.04 2.03 1.92 2kakA16 PRO 55 HG3 0.01 0.27 0.09 -0.04 2.03 2.35 2kakA16 PRO 55 HD2 0.01 0.04 0.19 -0.04 3.68 3.88 2kakA16 PRO 55 HD3 0.01 0.26 0.22 -0.04 3.65 4.10 2kakA16 SER 56 H 0.01 0.19 -0.18 -0.55 8.46 7.93 2kakA16 SER 56 HA 0.01 0.15 0.30 -0.75 4.49 4.20 2kakA16 SER 56 HB2 0.00 -0.01 -0.18 -0.04 3.95 3.72 2kakA16 SER 56 HB3 0.01 0.15 -0.03 -0.04 3.93 4.02 2kakA16 GLY 57 H 0.00 0.03 -0.31 -0.55 8.43 7.61 2kakA16 GLY 57 HA2 0.00 0.05 0.29 -0.51 4.01 3.84 2kakA16 GLY 57 HA3 0.00 0.19 0.30 -0.51 4.01 3.99 2kakA16 ARG 58 H 0.00 0.75 0.29 -0.55 8.46 8.95 2kakA16 ARG 58 HA 0.00 0.07 0.34 -0.75 4.34 4.00 2kakA16 ARG 58 HB2 0.00 0.06 0.09 -0.04 1.90 2.01 2kakA16 ARG 58 HB3 0.00 0.00 0.19 -0.04 1.80 1.95 2kakA16 ARG 58 HG2 0.00 -0.02 0.05 -0.04 1.67 1.66 2kakA16 ARG 58 HG3 0.00 0.08 0.15 -0.04 1.67 1.87 2kakA16 ARG 58 HD2 0.00 -0.01 0.04 -0.04 3.22 3.21 2kakA16 ARG 58 HD3 0.00 0.02 0.05 -0.04 3.22 3.26 2kakA16 ALA 59 H 0.00 0.20 -1.00 -0.55 8.40 7.05 2kakA16 ALA 59 HA 0.00 0.25 0.70 -0.75 4.34 4.54 2kakA16 ALA 59 HB3 0.00 -0.00 -0.09 -0.04 1.41 1.27 2kakA16 ASN 60 H 0.00 0.27 0.12 -0.55 8.53 8.37 2kakA16 ASN 60 HA 0.00 0.05 0.36 -0.75 4.76 4.42 2kakA16 ASN 60 HB2 0.00 0.02 0.16 -0.04 2.88 3.02 2kakA16 ASN 60 HB3 0.00 -0.03 0.01 -0.04 2.79 2.73 2kakA16 ASN 60 HD21 0.00 -0.11 -0.36 -0.04 7.03 6.52 2kakA16 ASN 60 HD22 0.00 0.03 -0.19 -0.04 7.74 7.55 2kakA16 ARG 61 H 0.00 -0.11 -0.64 -0.55 8.46 7.16 2kakA16 ARG 61 HA 0.00 0.18 0.50 -0.75 4.34 4.27 2kakA16 ARG 61 HB2 0.00 -0.18 0.02 -0.04 1.90 1.70 2kakA16 ARG 61 HB3 0.00 -0.04 0.21 -0.04 1.80 1.93 2kakA16 ARG 61 HG2 0.00 0.26 0.00 -0.04 1.67 1.90 2kakA16 ARG 61 HG3 0.00 -0.15 -0.08 -0.04 1.67 1.40 2kakA16 ARG 61 HD2 0.00 -0.04 0.02 -0.04 3.22 3.16 2kakA16 ARG 61 HD3 0.00 0.25 0.06 -0.04 3.22 3.49 2kakA16 ARG 62 H 0.00 0.18 0.15 -0.55 8.46 8.25 2kakA16 ARG 62 HA 0.00 0.22 0.30 -0.75 4.34 4.11 2kakA16 ARG 62 HB2 0.00 -0.01 0.20 -0.04 1.90 2.05 2kakA16 ARG 62 HB3 0.00 -0.02 0.17 -0.04 1.80 1.91 2kakA16 ARG 62 HG2 0.00 0.00 0.07 -0.04 1.67 1.70 2kakA16 ARG 62 HG3 0.00 0.03 0.08 -0.04 1.67 1.74 2kakA16 ARG 62 HD2 0.00 -0.01 0.10 -0.04 3.22 3.27 2kakA16 ARG 62 HD3 0.00 0.06 0.03 -0.04 3.22 3.28 2kakA16 ALA 63 H 0.00 0.56 -0.83 -0.55 8.40 7.59 2kakA16 ALA 63 HA 0.00 -0.06 0.18 -0.75 4.34 3.72 2kakA16 ALA 63 HB3 0.00 0.07 -0.01 -0.04 1.41 1.43 2kakA16 ASN 64 H 0.01 -0.14 -0.73 -0.55 8.53 7.12 2kakA16 ASN 64 HA 0.01 0.26 0.78 -0.75 4.76 5.05 2kakA16 ASN 64 HB2 0.01 0.14 -0.04 -0.04 2.88 2.95 2kakA16 ASN 64 HB3 0.01 -0.13 -0.05 -0.04 2.79 2.59 2kakA16 ASN 64 HD21 0.01 0.07 -0.04 -0.04 7.03 7.03 2kakA16 ASN 64 HD22 0.01 0.01 -0.02 -0.04 7.74 7.69 2kakA16 CYS 65 H 0.01 -0.11 -0.05 -0.55 8.50 7.80 2kakA16 CYS 65 HA 0.01 -0.01 0.36 -0.75 4.58 4.19 2kakA16 CYS 65 HB2 0.01 -0.02 0.14 -0.04 2.97 3.05 2kakA16 CYS 65 HB3 0.01 -0.06 0.19 -0.04 2.97 3.07 2kakA16 SER 66 H 0.02 0.48 0.37 -0.55 8.46 8.78 2kakA16 SER 66 HA 0.01 0.07 0.14 -0.75 4.49 3.96 2kakA16 SER 66 HB2 0.02 0.24 -0.66 -0.04 3.95 3.51 2kakA16 SER 66 HB3 0.03 -0.15 -0.00 -0.04 3.93 3.76 2kakA16 CYS 67 H 0.02 -0.07 -0.30 -0.55 8.50 7.61 2kakA16 CYS 67 HA 0.02 0.08 0.50 -0.75 4.58 4.43 2kakA16 CYS 67 HB2 0.02 0.04 -0.15 -0.04 2.97 2.84 2kakA16 CYS 67 HB3 0.02 0.08 -0.11 -0.04 2.97 2.92 2kakA16 GLY 68 H 0.01 0.04 0.03 -0.55 8.43 7.96 2kakA16 GLY 68 HA2 0.01 0.18 0.75 -0.51 4.01 4.44 2kakA16 GLY 68 HA3 0.01 0.02 0.19 -0.51 4.01 3.72 2kakA16 ALA 69 H 0.01 0.12 0.12 -0.55 8.40 8.10 2kakA16 ALA 69 HA 0.00 -0.03 0.32 -0.75 4.34 3.88 2kakA16 ALA 69 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2kakA16 ALA 70 H 0.00 0.06 0.12 -0.55 8.40 8.04 2kakA16 ALA 70 HA 0.00 0.03 0.30 -0.75 4.34 3.92 2kakA16 ALA 70 HB3 0.00 0.02 0.08 -0.04 1.41 1.47 2kakA16 CYS 71 H 0.00 0.33 -0.14 -0.55 8.50 8.15 2kakA16 CYS 71 HA 0.00 0.09 0.86 -0.75 4.58 4.78 2kakA16 CYS 71 HB2 0.00 0.15 -0.20 -0.04 2.97 2.88 2kakA16 CYS 71 HB3 0.00 0.13 0.04 -0.04 2.97 3.11 2kakA16 ASN 72 H 0.00 0.25 0.10 -0.55 8.53 8.34 2kakA16 ASN 72 HA 0.00 0.20 0.53 -0.75 4.76 4.74 2kakA16 ASN 72 HB2 -0.00 0.01 0.04 -0.04 2.88 2.88 2kakA16 ASN 72 HB3 -0.00 -0.01 0.13 -0.04 2.79 2.87 2kakA16 ASN 72 HD21 0.00 -0.00 -0.01 -0.04 7.03 6.98 2kakA16 ASN 72 HD22 0.00 0.02 -0.04 -0.04 7.74 7.68 2kakA16 CYS 73 H -0.00 0.10 -0.38 -0.55 8.50 7.67 2kakA16 CYS 73 HA -0.00 0.07 0.41 -0.75 4.58 4.30 2kakA16 CYS 73 HB2 -0.00 -0.02 0.03 -0.04 2.97 2.94 2kakA16 CYS 73 HB3 -0.00 0.09 0.04 -0.04 2.97 3.05 2kakA16 ALA 74 H -0.00 0.28 0.28 -0.55 8.40 8.42 2kakA16 ALA 74 HA -0.00 0.08 0.29 -0.75 4.34 3.95 2kakA16 ALA 74 HB3 -0.00 0.05 0.15 -0.04 1.41 1.57 2kakA16 SER 75 H -0.00 0.10 -0.18 -0.55 8.46 7.83 2kakA16 SER 75 HA -0.00 0.08 0.26 -0.75 4.49 4.08 2kakA16 SER 75 HB2 -0.01 -0.01 0.09 -0.04 3.95 3.99 2kakA16 SER 75 HB3 -0.01 -0.03 -0.07 -0.04 3.93 3.78 2kakA16 CYS 76 H -0.00 0.35 -0.69 -0.55 8.50 7.61 2kakA16 CYS 76 HA 0.00 0.07 0.84 -0.75 4.58 4.73 2kakA16 CYS 76 HB2 0.00 0.10 0.05 -0.04 2.97 3.07 2kakA16 CYS 76 HB3 0.00 0.07 -0.05 -0.04 2.97 2.95 2kakA16 GLY 77 H -0.00 0.44 0.09 -0.55 8.43 8.41 2kakA16 GLY 77 HA2 0.00 0.09 0.40 -0.51 4.01 3.99 2kakA16 GLY 77 HA3 0.00 0.00 0.23 -0.51 4.01 3.73 2kakA16 SER 78 H -0.00 0.50 -0.07 -0.55 8.46 8.34 2kakA16 SER 78 HA -0.00 0.03 0.25 -0.75 4.49 4.01 2kakA16 SER 78 HB2 -0.00 -0.05 0.04 -0.04 3.95 3.90 2kakA16 SER 78 HB3 -0.00 -0.04 -0.03 -0.04 3.93 3.82 2kakA16 ALA 79 H 0.00 0.11 -0.28 -0.55 8.40 7.69 2kakA16 ALA 79 HA 0.00 -0.12 0.31 -0.75 4.34 3.78 2kakA16 ALA 79 HB3 0.00 0.08 -0.05 -0.04 1.41 1.40 2kakA16 THR 80 H 0.00 -0.03 -0.21 -0.55 8.28 7.49 2kakA16 THR 80 HA 0.00 -0.07 0.19 -0.75 4.39 3.76 2kakA16 THR 80 HB 0.00 0.01 0.18 -0.04 4.32 4.48 2kakA16 THR 80 HG23 0.00 -0.03 0.01 -0.04 1.22 1.16 2kakA16 ALA 81 H 0.00 0.45 -0.58 -0.55 8.40 7.73 2kakA16 ALA 81 HA 0.00 0.06 0.36 -0.75 4.34 4.00 2kakA16 ALA 81 HB3 0.00 -0.02 0.13 -0.04 1.41 1.49 2kakA16 PRO 82 HA 0.00 0.16 0.33 -0.51 4.44 4.42 2kakA16 PRO 82 HB2 0.00 -0.00 0.13 -0.04 2.28 2.37 2kakA16 PRO 82 HB3 0.00 0.03 0.10 -0.04 2.02 2.12 2kakA16 PRO 82 HG2 0.00 0.02 -0.02 -0.04 2.03 1.98 2kakA16 PRO 82 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 2kakA16 PRO 82 HD2 0.00 0.06 0.16 -0.04 3.68 3.87 2kakA16 PRO 82 HD3 0.00 0.14 0.16 -0.04 3.65 3.91 2kakA16 GLY 83 H 0.00 0.27 -0.88 -0.55 8.43 7.27 2kakA16 GLY 83 HA2 0.00 0.16 0.58 -0.51 4.01 4.24 2kakA16 GLY 83 HA3 0.00 -0.02 0.11 -0.51 4.01 3.59