============================================================================= 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 14.140 1.398 1.238 -99.200 -91.000 HIS 11 0.900 9.470 2.976 -1.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kakA10 GLY 31 HA2 0.03 -0.01 0.14 -0.51 4.01 3.65 2kakA10 GLY 31 HA3 0.02 -0.05 0.18 -0.51 4.01 3.65 2kakA10 GLU 32 H 0.03 0.11 0.08 -0.55 8.60 8.28 2kakA10 GLU 32 HA 0.05 0.07 0.60 -0.75 4.29 4.25 2kakA10 GLU 32 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 2kakA10 GLU 32 HB3 0.05 -0.08 0.10 -0.04 1.99 2.02 2kakA10 GLU 32 HG2 0.02 0.03 0.01 -0.04 2.34 2.37 2kakA10 GLU 32 HG3 0.03 -0.01 0.00 -0.04 2.34 2.32 2kakA10 HIS 33 H 0.16 0.05 0.07 -0.55 8.41 8.14 2kakA10 HIS 33 HA 0.00 0.15 0.58 -0.75 4.63 4.60 2kakA10 HIS 33 HB2 0.20 -0.00 0.07 -0.04 3.26 3.49 2kakA10 HIS 33 HB3 -0.15 0.11 -0.05 -0.04 3.20 3.06 2kakA10 HIS 33 HD2 0.03 0.14 -0.04 -0.04 6.97 7.06 2kakA10 HIS 33 HE1 0.07 0.00 -0.08 -0.04 7.75 7.70 2kakA10 THR 34 H -0.27 0.04 0.08 -0.55 8.28 7.58 2kakA10 THR 34 HA -0.09 0.10 0.60 -0.75 4.39 4.24 2kakA10 THR 34 HB -0.17 0.05 -0.16 -0.04 4.32 4.00 2kakA10 THR 34 HG23 -0.08 0.01 -0.02 -0.04 1.22 1.09 2kakA10 THR 35 H -0.09 0.27 0.14 -0.55 8.28 8.05 2kakA10 THR 35 HA -0.20 0.13 0.63 -0.75 4.39 4.19 2kakA10 THR 35 HB -0.05 -0.05 -0.35 -0.04 4.32 3.84 2kakA10 THR 35 HG23 -0.26 0.01 -0.39 -0.04 1.22 0.54 2kakA10 CYS 36 H -0.04 0.62 0.21 -0.55 8.50 8.74 2kakA10 CYS 36 HA -0.02 0.08 0.42 -0.75 4.58 4.31 2kakA10 CYS 36 HB2 -0.01 0.08 0.11 -0.04 2.97 3.12 2kakA10 CYS 36 HB3 -0.00 -0.08 0.08 -0.04 2.97 2.93 2kakA10 GLY 37 H -0.01 0.19 0.18 -0.55 8.43 8.24 2kakA10 GLY 37 HA2 -0.01 0.16 0.21 -0.51 4.01 3.86 2kakA10 GLY 37 HA3 -0.01 0.01 0.33 -0.51 4.01 3.83 2kakA10 CYS 38 H -0.00 0.07 -0.74 -0.55 8.50 7.28 2kakA10 CYS 38 HA 0.00 0.15 0.78 -0.75 4.58 4.77 2kakA10 CYS 38 HB2 0.01 0.23 0.25 -0.04 2.97 3.41 2kakA10 CYS 38 HB3 0.00 -0.25 0.11 -0.04 2.97 2.79 2kakA10 GLY 39 H 0.00 0.33 -0.12 -0.55 8.43 8.10 2kakA10 GLY 39 HA2 0.01 0.02 0.18 -0.51 4.01 3.70 2kakA10 GLY 39 HA3 0.01 0.08 0.36 -0.51 4.01 3.95 2kakA10 GLU 40 H 0.01 0.20 -0.02 -0.55 8.60 8.25 2kakA10 GLU 40 HA 0.08 0.17 0.82 -0.75 4.29 4.61 2kakA10 GLU 40 HB2 0.05 0.08 -0.03 -0.04 2.09 2.15 2kakA10 GLU 40 HB3 0.03 0.03 -0.33 -0.04 1.99 1.68 2kakA10 GLU 40 HG2 0.06 0.19 -0.63 -0.04 2.34 1.92 2kakA10 GLU 40 HG3 0.03 0.05 -0.21 -0.04 2.34 2.18 2kakA10 HIS 41 H 0.22 0.18 0.10 -0.55 8.41 8.36 2kakA10 HIS 41 HA 0.03 0.10 0.56 -0.75 4.63 4.57 2kakA10 HIS 41 HB2 0.02 -0.07 0.16 -0.04 3.26 3.33 2kakA10 HIS 41 HB3 0.03 0.21 0.02 -0.04 3.20 3.42 2kakA10 HIS 41 HD2 0.07 0.24 0.08 -0.04 6.97 7.32 2kakA10 HIS 41 HE1 0.08 -0.05 -0.04 -0.04 7.75 7.70 2kakA10 CYS 42 H 0.01 0.33 0.37 -0.55 8.50 8.66 2kakA10 CYS 42 HA 0.04 0.13 0.73 -0.75 4.58 4.73 2kakA10 CYS 42 HB2 0.02 0.07 -0.17 -0.04 2.97 2.85 2kakA10 CYS 42 HB3 0.00 -0.06 -0.03 -0.04 2.97 2.85 2kakA10 GLY 43 H 0.02 0.43 0.21 -0.55 8.43 8.55 2kakA10 GLY 43 HA2 0.02 0.14 0.11 -0.51 4.01 3.76 2kakA10 GLY 43 HA3 0.01 0.10 0.30 -0.51 4.01 3.91 2kakA10 CYS 44 H 0.00 0.01 -0.43 -0.55 8.50 7.53 2kakA10 CYS 44 HA -0.01 0.14 0.39 -0.75 4.58 4.34 2kakA10 CYS 44 HB2 -0.01 -0.01 0.04 -0.04 2.97 2.95 2kakA10 CYS 44 HB3 -0.00 0.03 -0.05 -0.04 2.97 2.91 2kakA10 ASN 45 H -0.02 0.36 -0.81 -0.55 8.53 7.51 2kakA10 ASN 45 HA -0.04 0.14 0.55 -0.75 4.76 4.66 2kakA10 ASN 45 HB2 -0.06 -0.10 -0.13 -0.04 2.88 2.55 2kakA10 ASN 45 HB3 -0.10 0.02 -0.43 -0.04 2.79 2.24 2kakA10 ASN 45 HD21 -0.03 -0.12 -0.13 -0.04 7.03 6.71 2kakA10 ASN 45 HD22 -0.03 -0.15 -0.57 -0.04 7.74 6.96 2kakA10 PRO 46 HA -0.02 0.07 0.55 -0.51 4.44 4.53 2kakA10 PRO 46 HB2 -0.03 0.00 0.01 -0.04 2.28 2.22 2kakA10 PRO 46 HB3 -0.02 0.07 0.11 -0.04 2.02 2.14 2kakA10 PRO 46 HG2 -0.04 -0.01 0.08 -0.04 2.03 2.02 2kakA10 PRO 46 HG3 -0.02 0.05 0.04 -0.04 2.03 2.06 2kakA10 PRO 46 HD2 -0.03 0.08 0.09 -0.04 3.68 3.77 2kakA10 PRO 46 HD3 -0.02 0.20 -0.09 -0.04 3.65 3.70 2kakA10 CYS 47 H -0.03 0.18 0.31 -0.55 8.50 8.41 2kakA10 CYS 47 HA -0.21 0.20 0.82 -0.75 4.58 4.64 2kakA10 CYS 47 HB2 -0.78 -0.09 0.13 -0.04 2.97 2.20 2kakA10 CYS 47 HB3 -0.29 0.16 0.08 -0.04 2.97 2.88 2kakA10 ALA 48 H -0.31 0.21 0.17 -0.55 8.40 7.93 2kakA10 ALA 48 HA -0.01 0.11 0.23 -0.75 4.34 3.92 2kakA10 ALA 48 HB3 0.05 0.03 0.11 -0.04 1.41 1.56 2kakA10 CYS 49 H 0.12 -0.07 -0.63 -0.55 8.50 7.37 2kakA10 CYS 49 HA 0.10 0.25 0.89 -0.75 4.58 5.06 2kakA10 CYS 49 HB2 0.08 0.06 0.13 -0.04 2.97 3.20 2kakA10 CYS 49 HB3 0.26 -0.00 -0.03 -0.04 2.97 3.15 2kakA10 GLY 50 H 0.07 0.34 0.03 -0.55 8.43 8.33 2kakA10 GLY 50 HA2 0.05 -0.04 0.36 -0.51 4.01 3.88 2kakA10 GLY 50 HA3 0.04 0.07 0.24 -0.51 4.01 3.85 2kakA10 ARG 51 H 0.16 -0.07 -0.54 -0.55 8.46 7.46 2kakA10 ARG 51 HA 0.03 0.09 0.45 -0.75 4.34 4.16 2kakA10 ARG 51 HB2 -0.03 0.07 0.01 -0.04 1.90 1.91 2kakA10 ARG 51 HB3 -0.13 -0.08 0.03 -0.04 1.80 1.58 2kakA10 ARG 51 HG2 -0.06 0.04 -0.06 -0.04 1.67 1.56 2kakA10 ARG 51 HG3 -0.19 -0.01 -0.05 -0.04 1.67 1.39 2kakA10 ARG 51 HD2 -0.21 -0.06 -0.17 -0.04 3.22 2.74 2kakA10 ARG 51 HD3 -0.01 -0.01 -0.52 -0.04 3.22 2.64 2kakA10 GLU 52 H 0.03 0.28 0.06 -0.55 8.60 8.43 2kakA10 GLU 52 HA 0.08 0.06 0.45 -0.75 4.29 4.13 2kakA10 GLU 52 HB2 0.04 -0.00 0.03 -0.04 2.09 2.11 2kakA10 GLU 52 HB3 0.06 -0.01 -0.35 -0.04 1.99 1.65 2kakA10 GLU 52 HG2 0.04 0.16 -0.10 -0.04 2.34 2.40 2kakA10 GLU 52 HG3 0.03 0.02 0.14 -0.04 2.34 2.48 2kakA10 GLY 53 H 0.04 0.19 0.04 -0.55 8.43 8.15 2kakA10 GLY 53 HA2 0.01 0.02 0.36 -0.51 4.01 3.89 2kakA10 GLY 53 HA3 0.01 0.05 0.29 -0.51 4.01 3.86 2kakA10 THR 54 H 0.01 0.04 0.12 -0.55 8.28 7.90 2kakA10 THR 54 HA 0.01 0.10 0.35 -0.75 4.39 4.09 2kakA10 THR 54 HB 0.00 -0.02 0.13 -0.04 4.32 4.39 2kakA10 THR 54 HG23 0.00 0.02 -0.01 -0.04 1.22 1.19 2kakA10 PRO 55 HA 0.01 0.05 -0.05 -0.51 4.44 3.95 2kakA10 PRO 55 HB2 0.01 -0.07 -0.42 -0.04 2.28 1.76 2kakA10 PRO 55 HB3 0.01 -0.16 -0.38 -0.04 2.02 1.45 2kakA10 PRO 55 HG2 0.01 -0.05 0.03 -0.04 2.03 1.97 2kakA10 PRO 55 HG3 0.01 0.20 0.11 -0.04 2.03 2.31 2kakA10 PRO 55 HD2 0.01 0.01 0.20 -0.04 3.68 3.85 2kakA10 PRO 55 HD3 0.01 0.29 0.16 -0.04 3.65 4.07 2kakA10 SER 56 H 0.01 0.52 0.14 -0.55 8.46 8.57 2kakA10 SER 56 HA 0.00 0.06 0.38 -0.75 4.49 4.19 2kakA10 SER 56 HB2 0.00 -0.01 0.19 -0.04 3.95 4.10 2kakA10 SER 56 HB3 0.00 -0.05 0.01 -0.04 3.93 3.85 2kakA10 GLY 57 H 0.00 0.34 0.16 -0.55 8.43 8.39 2kakA10 GLY 57 HA2 0.00 0.05 0.48 -0.51 4.01 4.02 2kakA10 GLY 57 HA3 0.00 0.05 0.38 -0.51 4.01 3.93 2kakA10 ARG 58 H 0.00 0.50 0.13 -0.55 8.46 8.54 2kakA10 ARG 58 HA 0.00 0.10 0.51 -0.75 4.34 4.20 2kakA10 ARG 58 HB2 0.00 -0.03 0.13 -0.04 1.90 1.97 2kakA10 ARG 58 HB3 0.00 0.09 -0.11 -0.04 1.80 1.75 2kakA10 ARG 58 HG2 0.00 -0.11 -0.51 -0.04 1.67 1.02 2kakA10 ARG 58 HG3 0.00 0.03 -0.18 -0.04 1.67 1.49 2kakA10 ARG 58 HD2 0.00 0.01 -0.12 -0.04 3.22 3.07 2kakA10 ARG 58 HD3 0.00 0.01 -0.09 -0.04 3.22 3.10 2kakA10 ALA 59 H 0.00 0.24 0.25 -0.55 8.40 8.35 2kakA10 ALA 59 HA 0.00 0.08 0.30 -0.75 4.34 3.97 2kakA10 ALA 59 HB3 0.00 0.06 0.08 -0.04 1.41 1.50 2kakA10 ASN 60 H 0.00 0.18 0.11 -0.55 8.53 8.27 2kakA10 ASN 60 HA 0.00 0.09 0.33 -0.75 4.76 4.42 2kakA10 ASN 60 HB2 0.00 0.05 0.20 -0.04 2.88 3.09 2kakA10 ASN 60 HB3 0.00 -0.02 0.13 -0.04 2.79 2.86 2kakA10 ASN 60 HD21 0.00 -0.02 0.06 -0.04 7.03 7.03 2kakA10 ASN 60 HD22 0.00 0.02 0.03 -0.04 7.74 7.76 2kakA10 ARG 61 H 0.00 0.41 -0.46 -0.55 8.46 7.87 2kakA10 ARG 61 HA 0.00 0.22 0.62 -0.75 4.34 4.42 2kakA10 ARG 61 HB2 0.00 -0.07 0.05 -0.04 1.90 1.85 2kakA10 ARG 61 HB3 0.00 -0.04 0.15 -0.04 1.80 1.87 2kakA10 ARG 61 HG2 0.00 -0.03 -0.13 -0.04 1.67 1.48 2kakA10 ARG 61 HG3 0.00 0.05 -0.02 -0.04 1.67 1.66 2kakA10 ARG 61 HD2 0.00 0.17 -0.10 -0.04 3.22 3.25 2kakA10 ARG 61 HD3 0.00 -0.11 -0.40 -0.04 3.22 2.67 2kakA10 ARG 62 H 0.00 0.16 0.11 -0.55 8.46 8.18 2kakA10 ARG 62 HA 0.00 0.22 0.37 -0.75 4.34 4.18 2kakA10 ARG 62 HB2 0.00 -0.07 0.10 -0.04 1.90 1.89 2kakA10 ARG 62 HB3 0.00 -0.02 0.10 -0.04 1.80 1.85 2kakA10 ARG 62 HG2 0.00 0.13 0.03 -0.04 1.67 1.80 2kakA10 ARG 62 HG3 0.00 -0.01 0.02 -0.04 1.67 1.64 2kakA10 ARG 62 HD2 0.00 -0.06 0.03 -0.04 3.22 3.16 2kakA10 ARG 62 HD3 0.00 0.02 -0.01 -0.04 3.22 3.19 2kakA10 ALA 63 H 0.00 0.18 -0.69 -0.55 8.40 7.35 2kakA10 ALA 63 HA 0.00 0.04 0.17 -0.75 4.34 3.80 2kakA10 ALA 63 HB3 0.00 0.06 0.00 -0.04 1.41 1.44 2kakA10 ASN 64 H 0.01 -0.04 -0.89 -0.55 8.53 7.06 2kakA10 ASN 64 HA 0.01 0.26 0.66 -0.75 4.76 4.93 2kakA10 ASN 64 HB2 0.01 -0.04 -0.13 -0.04 2.88 2.68 2kakA10 ASN 64 HB3 0.01 -0.12 0.11 -0.04 2.79 2.75 2kakA10 ASN 64 HD21 0.01 0.02 -0.02 -0.04 7.03 7.00 2kakA10 ASN 64 HD22 0.01 0.01 -0.07 -0.04 7.74 7.65 2kakA10 CYS 65 H 0.01 0.09 -0.10 -0.55 8.50 7.94 2kakA10 CYS 65 HA 0.01 0.04 1.03 -0.75 4.58 4.91 2kakA10 CYS 65 HB2 0.01 -0.00 0.06 -0.04 2.97 2.99 2kakA10 CYS 65 HB3 0.01 0.03 0.14 -0.04 2.97 3.10 2kakA10 SER 66 H 0.02 0.20 0.05 -0.55 8.46 8.18 2kakA10 SER 66 HA 0.01 0.26 0.12 -0.75 4.49 4.13 2kakA10 SER 66 HB2 0.02 -0.06 -0.14 -0.04 3.95 3.73 2kakA10 SER 66 HB3 0.02 0.29 -0.22 -0.04 3.93 3.98 2kakA10 CYS 67 H 0.01 -0.10 -0.21 -0.55 8.50 7.65 2kakA10 CYS 67 HA 0.01 0.03 0.30 -0.75 4.58 4.17 2kakA10 CYS 67 HB2 0.01 0.05 -0.22 -0.04 2.97 2.77 2kakA10 CYS 67 HB3 0.01 0.04 -0.01 -0.04 2.97 2.98 2kakA10 GLY 68 H 0.01 0.11 0.00 -0.55 8.43 8.01 2kakA10 GLY 68 HA2 0.01 0.22 0.64 -0.51 4.01 4.37 2kakA10 GLY 68 HA3 0.01 -0.02 0.25 -0.51 4.01 3.74 2kakA10 ALA 69 H 0.00 0.16 0.09 -0.55 8.40 8.10 2kakA10 ALA 69 HA 0.00 0.15 0.35 -0.75 4.34 4.08 2kakA10 ALA 69 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 2kakA10 ALA 70 H 0.00 0.04 -0.27 -0.55 8.40 7.63 2kakA10 ALA 70 HA 0.00 0.08 0.38 -0.75 4.34 4.05 2kakA10 ALA 70 HB3 0.00 0.01 0.10 -0.04 1.41 1.49 2kakA10 CYS 71 H 0.00 0.64 0.17 -0.55 8.50 8.76 2kakA10 CYS 71 HA 0.00 -0.02 0.48 -0.75 4.58 4.29 2kakA10 CYS 71 HB2 0.01 0.09 -0.19 -0.04 2.97 2.84 2kakA10 CYS 71 HB3 0.00 0.20 -0.08 -0.04 2.97 3.05 2kakA10 ASN 72 H 0.00 0.18 0.04 -0.55 8.53 8.20 2kakA10 ASN 72 HA 0.00 0.21 0.45 -0.75 4.76 4.66 2kakA10 ASN 72 HB2 -0.00 0.01 0.04 -0.04 2.88 2.89 2kakA10 ASN 72 HB3 -0.00 0.01 0.10 -0.04 2.79 2.86 2kakA10 ASN 72 HD21 0.00 0.02 -0.00 -0.04 7.03 7.01 2kakA10 ASN 72 HD22 0.00 0.03 -0.04 -0.04 7.74 7.69 2kakA10 CYS 73 H -0.00 0.04 -0.25 -0.55 8.50 7.74 2kakA10 CYS 73 HA -0.00 0.04 0.35 -0.75 4.58 4.22 2kakA10 CYS 73 HB2 -0.00 -0.04 0.07 -0.04 2.97 2.95 2kakA10 CYS 73 HB3 -0.00 0.07 0.04 -0.04 2.97 3.03 2kakA10 ALA 74 H -0.00 0.21 0.28 -0.55 8.40 8.34 2kakA10 ALA 74 HA -0.00 0.10 0.37 -0.75 4.34 4.05 2kakA10 ALA 74 HB3 -0.00 0.03 0.16 -0.04 1.41 1.56 2kakA10 SER 75 H -0.00 0.10 -0.16 -0.55 8.46 7.85 2kakA10 SER 75 HA -0.00 0.16 0.25 -0.75 4.49 4.15 2kakA10 SER 75 HB2 -0.01 0.05 0.10 -0.04 3.95 4.06 2kakA10 SER 75 HB3 -0.01 -0.06 0.01 -0.04 3.93 3.83 2kakA10 CYS 76 H -0.00 0.38 -0.59 -0.55 8.50 7.74 2kakA10 CYS 76 HA 0.00 0.13 0.88 -0.75 4.58 4.84 2kakA10 CYS 76 HB2 0.00 0.13 -0.02 -0.04 2.97 3.04 2kakA10 CYS 76 HB3 0.00 0.05 -0.12 -0.04 2.97 2.86 2kakA10 GLY 77 H -0.00 0.22 -0.03 -0.55 8.43 8.07 2kakA10 GLY 77 HA2 0.00 0.11 0.46 -0.51 4.01 4.07 2kakA10 GLY 77 HA3 0.00 -0.02 0.27 -0.51 4.01 3.76 2kakA10 SER 78 H -0.00 0.33 0.11 -0.55 8.46 8.36 2kakA10 SER 78 HA -0.00 0.10 0.44 -0.75 4.49 4.28 2kakA10 SER 78 HB2 -0.00 0.07 0.09 -0.04 3.95 4.07 2kakA10 SER 78 HB3 -0.00 -0.03 0.05 -0.04 3.93 3.91 2kakA10 ALA 79 H -0.00 0.16 -0.27 -0.55 8.40 7.74 2kakA10 ALA 79 HA -0.00 0.25 0.27 -0.75 4.34 4.11 2kakA10 ALA 79 HB3 0.00 0.04 -0.04 -0.04 1.41 1.37 2kakA10 THR 80 H -0.00 0.38 -0.84 -0.55 8.28 7.27 2kakA10 THR 80 HA -0.00 0.07 0.27 -0.75 4.39 3.98 2kakA10 THR 80 HB -0.00 0.12 0.09 -0.04 4.32 4.49 2kakA10 THR 80 HG23 -0.00 -0.03 -0.09 -0.04 1.22 1.05 2kakA10 ALA 81 H -0.00 0.09 -0.23 -0.55 8.40 7.71 2kakA10 ALA 81 HA -0.00 0.16 0.66 -0.75 4.34 4.41 2kakA10 ALA 81 HB3 -0.00 0.01 -0.11 -0.04 1.41 1.26 2kakA10 PRO 82 HA -0.00 0.07 0.44 -0.51 4.44 4.43 2kakA10 PRO 82 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 2kakA10 PRO 82 HB3 -0.00 0.05 0.09 -0.04 2.02 2.11 2kakA10 PRO 82 HG2 -0.00 0.01 0.04 -0.04 2.03 2.04 2kakA10 PRO 82 HG3 -0.00 0.05 0.06 -0.04 2.03 2.10 2kakA10 PRO 82 HD2 -0.00 0.10 0.20 -0.04 3.68 3.93 2kakA10 PRO 82 HD3 -0.00 0.17 0.16 -0.04 3.65 3.93 2kakA10 GLY 83 H -0.01 0.34 0.08 -0.55 8.43 8.30 2kakA10 GLY 83 HA2 -0.00 0.11 0.19 -0.51 4.01 3.80 2kakA10 GLY 83 HA3 -0.00 0.12 0.21 -0.51 4.01 3.83