============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 5 0.840 15.007 2.754 -9.090 -99.200 -91.000 TYR 14 0.840 12.194 -6.320 -14.737 -99.200 -91.000 PHE 15 1.000 20.304 -2.864 -15.248 -99.200 -91.000 TYR 21 0.840 10.384 -2.457 -22.095 -99.200 -91.000 TYR 35 0.840 8.705 8.402 -12.791 -99.200 -91.000 TRP 38 1.040 18.737 11.247 -14.036 -99.200 -91.000 TRP6 38 1.020 20.079 12.671 -12.718 -99.200 -91.000 TYR 42 0.840 23.027 -1.985 -10.068 -99.200 -91.000 TRP 47 1.040 9.977 5.589 -8.447 -99.200 -91.000 TRP6 47 1.020 11.442 5.492 -6.600 -99.200 -91.000 TYR 49 0.840 5.051 7.779 -6.486 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kbjA9 VAL 1 HA -0.04 0.07 0.23 -0.75 4.13 3.63 2kbjA9 VAL 1 HB -0.04 -0.19 0.19 -0.04 2.12 2.03 2kbjA9 VAL 1 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 2kbjA9 VAL 1 HG23 -0.01 -0.04 -0.03 -0.04 0.95 0.84 2kbjA9 LYS 2 H -0.08 0.29 0.31 -0.55 8.42 8.39 2kbjA9 LYS 2 HA -0.10 0.16 0.78 -0.75 4.32 4.41 2kbjA9 LYS 2 HB2 -0.13 0.12 -0.04 -0.04 1.87 1.77 2kbjA9 LYS 2 HB3 -0.12 -0.09 0.18 -0.04 1.79 1.71 2kbjA9 LYS 2 HG2 -0.07 -0.05 -0.10 -0.04 1.46 1.20 2kbjA9 LYS 2 HG3 -0.06 0.24 -0.63 -0.04 1.46 0.96 2kbjA9 LYS 2 HD2 -0.05 -0.08 -0.35 -0.04 1.69 1.16 2kbjA9 LYS 2 HD3 -0.07 0.14 -0.31 -0.04 1.68 1.39 2kbjA9 LYS 2 HE2 -0.05 0.18 -0.21 -0.04 2.99 2.86 2kbjA9 LYS 2 HE3 -0.07 -0.03 -0.15 -0.04 2.99 2.69 2kbjA9 ASP 3 H -0.23 0.26 0.22 -0.55 8.40 8.10 2kbjA9 ASP 3 HA -0.44 0.22 0.72 -0.75 4.63 4.37 2kbjA9 ASP 3 HB2 -0.25 -0.01 0.01 -0.04 2.71 2.42 2kbjA9 ASP 3 HB3 -0.48 0.03 0.24 -0.04 2.70 2.46 2kbjA9 GLY 4 H -1.59 0.53 0.31 -0.55 8.43 7.14 2kbjA9 GLY 4 HA2 -3.39 -0.03 0.33 -0.51 4.01 0.42 2kbjA9 GLY 4 HA3 -0.99 0.25 0.92 -0.51 4.01 3.68 2kbjA9 TYR 5 H -0.62 0.13 0.12 -0.55 8.29 7.36 2kbjA9 TYR 5 HA -0.16 0.29 0.72 -0.75 4.56 4.65 2kbjA9 TYR 5 HB2 -0.04 -0.00 0.13 -0.04 3.06 3.11 2kbjA9 TYR 5 HB3 0.02 -0.01 0.04 -0.04 2.98 2.99 2kbjA9 TYR 5 HD2 0.11 0.05 -0.33 -0.04 7.15 6.95 2kbjA9 TYR 5 HE2 0.31 0.06 -0.16 -0.04 6.85 7.02 2kbjA9 ILE 6 H -0.04 0.15 0.23 -0.55 8.25 8.05 2kbjA9 ILE 6 HA -0.05 0.21 0.34 -0.75 4.18 3.92 2kbjA9 ILE 6 HB 0.05 0.12 -0.06 -0.04 1.89 1.96 2kbjA9 ILE 6 HG12 -0.00 -0.03 0.00 -0.04 1.49 1.42 2kbjA9 ILE 6 HG13 0.17 -0.11 0.11 -0.04 1.21 1.33 2kbjA9 ILE 6 HG23 -0.09 0.02 -0.07 -0.04 0.93 0.75 2kbjA9 ILE 6 HD13 -0.01 0.01 -0.14 -0.04 0.88 0.70 2kbjA9 ALA 7 H -0.01 0.53 0.22 -0.55 8.40 8.59 2kbjA9 ALA 7 HA -0.09 0.27 0.61 -0.75 4.34 4.38 2kbjA9 ALA 7 HB3 -0.05 0.00 -0.27 -0.04 1.41 1.05 2kbjA9 ASP 8 H -0.21 0.41 0.20 -0.55 8.40 8.25 2kbjA9 ASP 8 HA 0.04 0.25 0.73 -0.75 4.63 4.89 2kbjA9 ASP 8 HB2 -0.11 -0.19 0.21 -0.04 2.71 2.58 2kbjA9 ASP 8 HB3 -0.60 0.13 0.04 -0.04 2.70 2.23 2kbjA9 ASP 9 H -0.00 0.18 0.16 -0.55 8.40 8.19 2kbjA9 ASP 9 HA -0.01 0.15 0.40 -0.75 4.63 4.42 2kbjA9 ASP 9 HB2 0.01 -0.00 0.16 -0.04 2.71 2.84 2kbjA9 ASP 9 HB3 -0.01 0.01 0.01 -0.04 2.70 2.67 2kbjA9 ARG 10 H -0.07 -0.04 -0.47 -0.55 8.46 7.33 2kbjA9 ARG 10 HA -0.03 0.24 0.78 -0.75 4.34 4.57 2kbjA9 ARG 10 HB2 -0.06 -0.09 0.06 -0.04 1.90 1.77 2kbjA9 ARG 10 HB3 -0.06 0.06 0.14 -0.04 1.80 1.90 2kbjA9 ARG 10 HG2 -0.02 0.03 -0.01 -0.04 1.67 1.62 2kbjA9 ARG 10 HG3 -0.03 -0.04 0.02 -0.04 1.67 1.58 2kbjA9 ARG 10 HD2 -0.02 -0.05 0.03 -0.04 3.22 3.14 2kbjA9 ARG 10 HD3 -0.03 0.11 0.14 -0.04 3.22 3.41 2kbjA9 ASN 11 H -0.05 0.54 -0.43 -0.55 8.53 8.04 2kbjA9 ASN 11 HA -0.05 0.04 0.26 -0.75 4.76 4.26 2kbjA9 ASN 11 HB2 -0.03 -0.04 -0.20 -0.04 2.88 2.58 2kbjA9 ASN 11 HB3 -0.02 0.27 0.14 -0.04 2.79 3.13 2kbjA9 ASN 11 HD21 -0.02 0.00 -0.02 -0.04 7.03 6.96 2kbjA9 ASN 11 HD22 -0.02 -0.05 0.01 -0.04 7.74 7.64 2kbjA9 CYS 12 H -0.13 -0.16 -0.45 -0.55 8.50 7.21 2kbjA9 CYS 12 HA -0.09 0.24 0.78 -0.75 4.58 4.76 2kbjA9 CYS 12 HB2 -0.16 -0.16 0.00 -0.04 2.97 2.62 2kbjA9 CYS 12 HB3 -0.25 0.08 -0.00 -0.04 2.97 2.75 2kbjA9 PRO 13 HA -0.16 0.18 0.33 -0.51 4.44 4.29 2kbjA9 PRO 13 HB2 -0.49 -0.13 0.07 -0.04 2.28 1.70 2kbjA9 PRO 13 HB3 -0.11 0.04 0.08 -0.04 2.02 1.99 2kbjA9 PRO 13 HG2 -0.93 0.00 -0.03 -0.04 2.03 1.03 2kbjA9 PRO 13 HG3 -0.05 0.04 0.02 -0.04 2.03 2.00 2kbjA9 PRO 13 HD2 -0.21 0.14 0.17 -0.04 3.68 3.73 2kbjA9 PRO 13 HD3 -0.03 0.19 0.14 -0.04 3.65 3.92 2kbjA9 TYR 14 H -0.14 0.06 0.02 -0.55 8.29 7.68 2kbjA9 TYR 14 HA -0.19 0.21 0.76 -0.75 4.56 4.58 2kbjA9 TYR 14 HB2 -0.02 0.07 0.05 -0.04 3.06 3.13 2kbjA9 TYR 14 HB3 0.03 -0.08 0.08 -0.04 2.98 2.97 2kbjA9 TYR 14 HD2 -0.01 0.10 -0.11 -0.04 7.15 7.09 2kbjA9 TYR 14 HE2 0.00 0.03 -0.16 -0.04 6.85 6.67 2kbjA9 PHE 15 H -0.59 0.20 -0.08 -0.55 8.34 7.32 2kbjA9 PHE 15 HA 0.06 -0.05 0.37 -0.75 4.62 4.25 2kbjA9 PHE 15 HB2 -0.00 0.01 0.09 -0.04 3.15 3.21 2kbjA9 PHE 15 HB3 0.00 0.06 -0.00 -0.04 3.06 3.08 2kbjA9 PHE 15 HD2 -0.02 0.05 0.01 -0.04 7.28 7.27 2kbjA9 PHE 15 HE2 -0.15 -0.00 -0.03 -0.04 7.38 7.15 2kbjA9 PHE 15 HZ -0.57 0.18 -0.05 -0.04 7.32 6.83 2kbjA9 CYS 16 H 0.20 0.00 0.14 -0.55 8.50 8.30 2kbjA9 CYS 16 HA -0.03 0.26 0.82 -0.75 4.58 4.87 2kbjA9 CYS 16 HB2 0.10 -0.24 0.13 -0.04 2.97 2.92 2kbjA9 CYS 16 HB3 0.15 0.19 -0.05 -0.04 2.97 3.21 2kbjA9 GLY 17 H 0.01 0.02 0.13 -0.55 8.43 8.04 2kbjA9 GLY 17 HA2 0.07 0.09 0.35 -0.51 4.01 4.01 2kbjA9 GLY 17 HA3 0.02 0.13 0.36 -0.51 4.01 4.01 2kbjA9 ARG 18 H 0.10 0.07 0.13 -0.55 8.46 8.20 2kbjA9 ARG 18 HA 0.08 0.16 0.60 -0.75 4.34 4.42 2kbjA9 ARG 18 HB2 0.07 0.01 -0.18 -0.04 1.90 1.75 2kbjA9 ARG 18 HB3 0.13 -0.24 0.02 -0.04 1.80 1.67 2kbjA9 ARG 18 HG2 0.07 -0.06 0.12 -0.04 1.67 1.76 2kbjA9 ARG 18 HG3 0.05 0.31 0.30 -0.04 1.67 2.29 2kbjA9 ARG 18 HD2 0.08 -0.07 -0.02 -0.04 3.22 3.17 2kbjA9 ARG 18 HD3 0.05 0.03 0.03 -0.04 3.22 3.28 2kbjA9 ASN 19 H 0.09 0.27 0.17 -0.55 8.53 8.52 2kbjA9 ASN 19 HA 0.15 0.03 0.47 -0.75 4.76 4.65 2kbjA9 ASN 19 HB2 0.08 -0.02 0.20 -0.04 2.88 3.09 2kbjA9 ASN 19 HB3 0.09 0.11 0.06 -0.04 2.79 3.01 2kbjA9 ASN 19 HD21 0.07 -0.03 0.12 -0.04 7.03 7.15 2kbjA9 ASN 19 HD22 0.07 0.08 0.06 -0.04 7.74 7.91 2kbjA9 ALA 20 H 0.09 0.10 -0.09 -0.55 8.40 7.95 2kbjA9 ALA 20 HA 0.06 0.12 0.40 -0.75 4.34 4.17 2kbjA9 ALA 20 HB3 0.06 0.04 0.06 -0.04 1.41 1.53 2kbjA9 TYR 21 H 0.20 0.03 -0.24 -0.55 8.29 7.73 2kbjA9 TYR 21 HA 0.01 0.07 0.35 -0.75 4.56 4.24 2kbjA9 TYR 21 HB2 0.03 -0.04 0.10 -0.04 3.06 3.11 2kbjA9 TYR 21 HB3 0.04 -0.03 0.10 -0.04 2.98 3.05 2kbjA9 TYR 21 HD2 0.01 -0.01 -0.12 -0.04 7.15 6.98 2kbjA9 TYR 21 HE2 -0.02 0.04 -0.05 -0.04 6.85 6.77 2kbjA9 CYS 22 H 0.21 0.44 -0.11 -0.55 8.50 8.49 2kbjA9 CYS 22 HA 0.13 0.02 0.30 -0.75 4.58 4.27 2kbjA9 CYS 22 HB2 0.17 0.01 0.09 -0.04 2.97 3.20 2kbjA9 CYS 22 HB3 0.13 0.18 -0.60 -0.04 2.97 2.65 2kbjA9 ASP 23 H 0.08 0.46 -0.25 -0.55 8.40 8.14 2kbjA9 ASP 23 HA 0.04 -0.01 0.51 -0.75 4.63 4.42 2kbjA9 ASP 23 HB2 0.06 0.05 0.19 -0.04 2.71 2.97 2kbjA9 ASP 23 HB3 0.02 0.01 0.26 -0.04 2.70 2.95 2kbjA9 GLY 24 H -0.03 0.55 0.09 -0.55 8.43 8.50 2kbjA9 GLY 24 HA2 -0.05 0.02 0.39 -0.51 4.01 3.86 2kbjA9 GLY 24 HA3 -0.11 0.04 0.32 -0.51 4.01 3.75 2kbjA9 GLU 25 H -0.12 0.50 -0.30 -0.55 8.60 8.14 2kbjA9 GLU 25 HA -0.15 0.01 0.36 -0.75 4.29 3.75 2kbjA9 GLU 25 HB2 -0.11 0.13 0.08 -0.04 2.09 2.15 2kbjA9 GLU 25 HB3 -0.06 0.04 0.02 -0.04 1.99 1.95 2kbjA9 GLU 25 HG2 -0.23 -0.01 -0.08 -0.04 2.34 1.98 2kbjA9 GLU 25 HG3 -0.22 0.01 -0.05 -0.04 2.34 2.04 2kbjA9 CYS 26 H -0.04 0.58 -0.11 -0.55 8.50 8.39 2kbjA9 CYS 26 HA -0.05 0.03 0.30 -0.75 4.58 4.10 2kbjA9 CYS 26 HB2 -0.01 0.18 0.11 -0.04 2.97 3.21 2kbjA9 CYS 26 HB3 -0.01 0.05 -0.25 -0.04 2.97 2.72 2kbjA9 LYS 27 H -0.03 0.50 -0.27 -0.55 8.42 8.06 2kbjA9 LYS 27 HA -0.02 0.15 0.42 -0.75 4.32 4.12 2kbjA9 LYS 27 HB2 -0.03 0.07 0.19 -0.04 1.87 2.06 2kbjA9 LYS 27 HB3 -0.03 -0.05 -0.01 -0.04 1.79 1.67 2kbjA9 LYS 27 HG2 -0.01 0.09 0.05 -0.04 1.46 1.55 2kbjA9 LYS 27 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 2kbjA9 LYS 27 HD2 -0.01 -0.07 -0.03 -0.04 1.69 1.54 2kbjA9 LYS 27 HD3 -0.01 -0.01 0.00 -0.04 1.68 1.62 2kbjA9 LYS 27 HE2 0.00 0.07 0.02 -0.04 2.99 3.04 2kbjA9 LYS 27 HE3 0.00 -0.07 -0.00 -0.04 2.99 2.88 2kbjA9 LYS 28 H -0.06 0.64 -0.04 -0.55 8.42 8.42 2kbjA9 LYS 28 HA -0.04 0.01 0.44 -0.75 4.32 3.98 2kbjA9 LYS 28 HB2 -0.08 0.15 0.18 -0.04 1.87 2.08 2kbjA9 LYS 28 HB3 -0.06 -0.02 -0.02 -0.04 1.79 1.65 2kbjA9 LYS 28 HG2 -0.05 -0.04 0.04 -0.04 1.46 1.37 2kbjA9 LYS 28 HG3 -0.04 -0.03 0.06 -0.04 1.46 1.41 2kbjA9 LYS 28 HD2 -0.06 -0.06 -0.00 -0.04 1.69 1.52 2kbjA9 LYS 28 HD3 -0.08 0.12 -0.01 -0.04 1.68 1.66 2kbjA9 LYS 28 HE2 -0.11 0.06 -0.03 -0.04 2.99 2.87 2kbjA9 LYS 28 HE3 -0.07 -0.03 -0.02 -0.04 2.99 2.82 2kbjA9 ASN 29 H -0.05 0.33 -0.54 -0.55 8.53 7.72 2kbjA9 ASN 29 HA -0.03 0.05 0.54 -0.75 4.76 4.56 2kbjA9 ASN 29 HB2 -0.05 0.10 0.09 -0.04 2.88 2.98 2kbjA9 ASN 29 HB3 -0.04 -0.03 0.03 -0.04 2.79 2.71 2kbjA9 ASN 29 HD21 -0.08 0.17 -0.07 -0.04 7.03 7.00 2kbjA9 ASN 29 HD22 -0.04 -0.05 -0.09 -0.04 7.74 7.53 2kbjA9 ARG 30 H -0.03 0.35 -0.68 -0.55 8.46 7.55 2kbjA9 ARG 30 HA -0.02 0.05 0.35 -0.75 4.34 3.97 2kbjA9 ARG 30 HB2 -0.02 0.10 -0.37 -0.04 1.90 1.57 2kbjA9 ARG 30 HB3 -0.02 -0.08 0.31 -0.04 1.80 1.97 2kbjA9 ARG 30 HG2 -0.01 0.02 0.07 -0.04 1.67 1.71 2kbjA9 ARG 30 HG3 -0.02 0.01 -0.05 -0.04 1.67 1.57 2kbjA9 ARG 30 HD2 -0.01 -0.05 0.01 -0.04 3.22 3.13 2kbjA9 ARG 30 HD3 -0.01 -0.01 0.06 -0.04 3.22 3.21 2kbjA9 ALA 31 H -0.02 0.42 0.01 -0.55 8.40 8.27 2kbjA9 ALA 31 HA -0.01 0.40 1.00 -0.75 4.34 4.98 2kbjA9 ALA 31 HB3 -0.03 -0.02 -0.04 -0.04 1.41 1.28 2kbjA9 GLU 32 H 0.04 0.70 0.40 -0.55 8.60 9.19 2kbjA9 GLU 32 HA 0.03 0.06 0.56 -0.75 4.29 4.18 2kbjA9 GLU 32 HB2 0.09 0.08 0.16 -0.04 2.09 2.38 2kbjA9 GLU 32 HB3 0.10 -0.14 0.17 -0.04 1.99 2.09 2kbjA9 GLU 32 HG2 0.03 -0.01 0.02 -0.04 2.34 2.34 2kbjA9 GLU 32 HG3 0.05 -0.00 0.02 -0.04 2.34 2.36 2kbjA9 SER 33 H 0.08 0.25 0.24 -0.55 8.46 8.49 2kbjA9 SER 33 HA 0.04 0.16 0.63 -0.75 4.49 4.57 2kbjA9 SER 33 HB2 0.05 0.03 -0.27 -0.04 3.95 3.71 2kbjA9 SER 33 HB3 0.10 -0.05 -0.07 -0.04 3.93 3.86 2kbjA9 GLY 34 H 0.05 0.22 0.16 -0.55 8.43 8.30 2kbjA9 GLY 34 HA2 -0.15 0.34 1.08 -0.51 4.01 4.78 2kbjA9 GLY 34 HA3 -0.02 0.06 0.27 -0.51 4.01 3.82 2kbjA9 TYR 35 H -0.28 0.68 0.31 -0.55 8.29 8.44 2kbjA9 TYR 35 HA 0.13 0.06 0.70 -0.75 4.56 4.69 2kbjA9 TYR 35 HB2 0.10 0.01 0.01 -0.04 3.06 3.14 2kbjA9 TYR 35 HB3 0.09 0.09 -0.09 -0.04 2.98 3.02 2kbjA9 TYR 35 HD2 0.09 -0.01 -0.38 -0.04 7.15 6.81 2kbjA9 TYR 35 HE2 -0.10 -0.01 -0.12 -0.04 6.85 6.58 2kbjA9 CYS 36 H 0.28 0.09 0.11 -0.55 8.50 8.44 2kbjA9 CYS 36 HA 0.31 0.27 0.83 -0.75 4.58 5.24 2kbjA9 CYS 36 HB2 0.20 -0.02 0.06 -0.04 2.97 3.16 2kbjA9 CYS 36 HB3 0.22 0.09 -0.10 -0.04 2.97 3.13 2kbjA9 GLN 37 H 0.39 0.64 0.47 -0.55 8.47 9.42 2kbjA9 GLN 37 HA 0.25 0.20 0.89 -0.75 4.36 4.95 2kbjA9 GLN 37 HB2 0.35 0.01 -0.12 -0.04 2.15 2.35 2kbjA9 GLN 37 HB3 0.16 0.00 -0.12 -0.04 2.02 2.02 2kbjA9 GLN 37 HG2 -0.18 0.03 -0.06 -0.04 2.40 2.15 2kbjA9 GLN 37 HG3 -0.29 -0.08 0.07 -0.04 2.39 2.04 2kbjA9 GLN 37 HE21 -0.29 0.01 -0.08 -0.04 6.97 6.56 2kbjA9 GLN 37 HE22 -0.54 -0.01 -0.08 -0.04 7.69 7.02 2kbjA9 TRP 38 H -0.22 0.22 0.09 -0.55 7.97 7.51 2kbjA9 TRP 38 HA 0.12 0.25 0.96 -0.75 4.62 5.19 2kbjA9 TRP 38 HB2 0.06 0.04 -0.06 -0.04 3.23 3.23 2kbjA9 TRP 38 HB3 0.07 -0.03 -0.09 -0.04 3.23 3.14 2kbjA9 TRP 38 HD1 0.05 -0.03 0.02 -0.04 7.22 7.22 2kbjA9 TRP 38 HE1 0.01 0.01 0.04 -0.04 10.20 10.21 2kbjA9 TRP 38 HE3 0.03 0.02 -0.04 -0.04 7.59 7.57 2kbjA9 TRP 38 HZ2 -0.00 0.00 0.02 -0.04 7.44 7.42 2kbjA9 TRP 38 HZ3 0.01 0.02 0.01 -0.04 7.13 7.13 2kbjA9 TRP 38 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 2kbjA9 ALA 39 H 0.21 0.37 0.21 -0.55 8.40 8.65 2kbjA9 ALA 39 HA 0.09 0.09 0.35 -0.75 4.34 4.11 2kbjA9 ALA 39 HB3 -0.11 0.03 0.05 -0.04 1.41 1.34 2kbjA9 SER 40 H 0.12 0.37 0.28 -0.55 8.46 8.69 2kbjA9 SER 40 HA 0.08 0.29 0.86 -0.75 4.49 4.97 2kbjA9 SER 40 HB2 -0.26 0.09 -0.09 -0.04 3.95 3.64 2kbjA9 SER 40 HB3 -0.08 -0.25 -0.03 -0.04 3.93 3.53 2kbjA9 LYS 41 H -0.15 0.20 0.12 -0.55 8.42 8.04 2kbjA9 LYS 41 HA -0.12 0.12 0.33 -0.75 4.32 3.90 2kbjA9 LYS 41 HB2 -0.22 0.05 0.11 -0.04 1.87 1.77 2kbjA9 LYS 41 HB3 -0.65 -0.02 0.07 -0.04 1.79 1.15 2kbjA9 LYS 41 HG2 -0.83 -0.01 -0.20 -0.04 1.46 0.38 2kbjA9 LYS 41 HG3 -0.24 0.02 0.06 -0.04 1.46 1.26 2kbjA9 LYS 41 HD2 -0.13 0.02 0.02 -0.04 1.69 1.56 2kbjA9 LYS 41 HD3 -0.22 0.01 -0.02 -0.04 1.68 1.40 2kbjA9 LYS 41 HE2 -0.04 -0.04 -0.03 -0.04 2.99 2.83 2kbjA9 LYS 41 HE3 -0.08 -0.00 -0.03 -0.04 2.99 2.84 2kbjA9 TYR 42 H -0.13 -0.10 -0.45 -0.55 8.29 7.05 2kbjA9 TYR 42 HA 0.04 0.22 0.83 -0.75 4.56 4.89 2kbjA9 TYR 42 HB2 0.15 0.02 -0.02 -0.04 3.06 3.17 2kbjA9 TYR 42 HB3 0.04 -0.10 0.07 -0.04 2.98 2.95 2kbjA9 TYR 42 HD2 0.10 -0.05 -0.06 -0.04 7.15 7.10 2kbjA9 TYR 42 HE2 0.03 -0.06 -0.15 -0.04 6.85 6.63 2kbjA9 GLY 43 H 0.14 -0.12 -0.21 -0.55 8.43 7.69 2kbjA9 GLY 43 HA2 0.17 0.10 0.28 -0.51 4.01 4.05 2kbjA9 GLY 43 HA3 0.15 0.18 0.78 -0.51 4.01 4.61 2kbjA9 ASN 44 H 0.16 0.19 0.07 -0.55 8.53 8.41 2kbjA9 ASN 44 HA 0.28 0.29 0.87 -0.75 4.76 5.44 2kbjA9 ASN 44 HB2 0.20 0.01 0.01 -0.04 2.88 3.06 2kbjA9 ASN 44 HB3 0.18 0.00 0.03 -0.04 2.79 2.96 2kbjA9 ASN 44 HD21 0.07 -0.01 0.05 -0.04 7.03 7.10 2kbjA9 ASN 44 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 2kbjA9 ALA 45 H 0.27 0.61 0.40 -0.55 8.40 9.14 2kbjA9 ALA 45 HA 0.21 0.01 0.40 -0.75 4.34 4.20 2kbjA9 ALA 45 HB3 -0.21 0.04 -0.06 -0.04 1.41 1.14 2kbjA9 CYS 46 H 0.26 0.22 0.11 -0.55 8.50 8.54 2kbjA9 CYS 46 HA 0.29 0.11 0.78 -0.75 4.58 5.00 2kbjA9 CYS 46 HB2 0.20 0.03 0.07 -0.04 2.97 3.22 2kbjA9 CYS 46 HB3 0.18 0.05 0.17 -0.04 2.97 3.33 2kbjA9 TRP 47 H 0.34 0.63 0.36 -0.55 7.97 8.75 2kbjA9 TRP 47 HA -0.26 0.08 0.53 -0.75 4.62 4.21 2kbjA9 TRP 47 HB2 -0.23 -0.05 -0.04 -0.04 3.23 2.87 2kbjA9 TRP 47 HB3 -0.24 0.03 0.12 -0.04 3.23 3.10 2kbjA9 TRP 47 HD1 -0.37 -0.04 -0.52 -0.04 7.22 6.25 2kbjA9 TRP 47 HE1 -0.12 -0.00 -0.13 -0.04 10.20 9.90 2kbjA9 TRP 47 HE3 -1.26 -0.03 -0.10 -0.04 7.59 6.17 2kbjA9 TRP 47 HZ2 -0.24 0.02 -0.06 -0.04 7.44 7.12 2kbjA9 TRP 47 HZ3 -0.26 0.05 -0.02 -0.04 7.13 6.85 2kbjA9 TRP 47 HH2 -0.15 0.05 -0.06 -0.04 7.19 6.99 2kbjA9 CYS 48 H -0.78 0.52 0.17 -0.55 8.50 7.87 2kbjA9 CYS 48 HA -0.12 0.20 1.07 -0.75 4.58 4.98 2kbjA9 CYS 48 HB2 -0.25 0.07 0.11 -0.04 2.97 2.86 2kbjA9 CYS 48 HB3 -0.18 0.08 -0.15 -0.04 2.97 2.68 2kbjA9 TYR 49 H 0.06 0.54 0.32 -0.55 8.29 8.66 2kbjA9 TYR 49 HA 0.00 0.08 1.04 -0.75 4.56 4.93 2kbjA9 TYR 49 HB2 0.09 0.08 0.12 -0.04 3.06 3.30 2kbjA9 TYR 49 HB3 0.05 -0.04 0.09 -0.04 2.98 3.04 2kbjA9 TYR 49 HD2 0.25 0.01 -0.09 -0.04 7.15 7.28 2kbjA9 TYR 49 HE2 0.11 0.00 -0.04 -0.04 6.85 6.88 2kbjA9 LYS 50 H -0.18 0.14 0.21 -0.55 8.42 8.04 2kbjA9 LYS 50 HA -0.04 0.06 0.47 -0.75 4.32 4.06 2kbjA9 LYS 50 HB2 0.06 -0.01 0.39 -0.04 1.87 2.28 2kbjA9 LYS 50 HB3 0.04 0.05 0.10 -0.04 1.79 1.94 2kbjA9 LYS 50 HG2 0.18 0.04 -0.03 -0.04 1.46 1.61 2kbjA9 LYS 50 HG3 0.34 -0.16 -0.46 -0.04 1.46 1.13 2kbjA9 LYS 50 HD2 0.14 -0.04 -0.04 -0.04 1.69 1.70 2kbjA9 LYS 50 HD3 0.08 0.03 0.00 -0.04 1.68 1.75 2kbjA9 LYS 50 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 2kbjA9 LYS 50 HE3 0.07 0.06 -0.01 -0.04 2.99 3.07 2kbjA9 LEU 51 H -0.09 0.25 0.32 -0.55 8.37 8.30 2kbjA9 LEU 51 HA -0.05 0.33 0.89 -0.75 4.35 4.76 2kbjA9 LEU 51 HB2 -0.13 -0.07 -0.15 -0.04 1.64 1.25 2kbjA9 LEU 51 HB3 -0.08 0.10 0.01 -0.04 1.64 1.63 2kbjA9 LEU 51 HG -0.11 -0.03 -0.71 -0.04 1.64 0.75 2kbjA9 LEU 51 HD13 -0.24 -0.01 -0.31 -0.04 0.93 0.33 2kbjA9 LEU 51 HD23 -0.08 0.02 -0.11 -0.04 0.89 0.68 2kbjA9 PRO 52 HA -0.03 0.11 0.47 -0.51 4.44 4.48 2kbjA9 PRO 52 HB2 -0.02 -0.21 0.09 -0.04 2.28 2.09 2kbjA9 PRO 52 HB3 -0.02 0.11 0.16 -0.04 2.02 2.22 2kbjA9 PRO 52 HG2 -0.03 -0.15 0.06 -0.04 2.03 1.87 2kbjA9 PRO 52 HG3 -0.03 0.18 0.11 -0.04 2.03 2.25 2kbjA9 PRO 52 HD2 -0.05 0.09 0.21 -0.04 3.68 3.89 2kbjA9 PRO 52 HD3 -0.03 0.40 0.20 -0.04 3.65 4.17 2kbjA9 ASP 53 H -0.03 0.16 0.16 -0.55 8.40 8.15 2kbjA9 ASP 53 HA -0.04 0.15 0.31 -0.75 4.63 4.30 2kbjA9 ASP 53 HB2 -0.02 -0.01 0.15 -0.04 2.71 2.79 2kbjA9 ASP 53 HB3 -0.02 0.01 -0.06 -0.04 2.70 2.58 2kbjA9 ASP 54 H -0.02 -0.00 -0.37 -0.55 8.40 7.45 2kbjA9 ASP 54 HA -0.02 0.10 0.44 -0.75 4.63 4.39 2kbjA9 ASP 54 HB2 -0.02 -0.06 0.05 -0.04 2.71 2.63 2kbjA9 ASP 54 HB3 -0.02 0.07 -0.11 -0.04 2.70 2.61 2kbjA9 ALA 55 H -0.04 0.21 -0.53 -0.55 8.40 7.50 2kbjA9 ALA 55 HA -0.03 0.09 0.64 -0.75 4.34 4.29 2kbjA9 ALA 55 HB3 -0.05 0.01 0.05 -0.04 1.41 1.37 2kbjA9 ARG 56 H -0.03 0.25 0.01 -0.55 8.46 8.14 2kbjA9 ARG 56 HA -0.06 0.13 0.49 -0.75 4.34 4.14 2kbjA9 ARG 56 HB2 -0.03 0.06 0.01 -0.04 1.90 1.90 2kbjA9 ARG 56 HB3 -0.04 0.01 -0.11 -0.04 1.80 1.62 2kbjA9 ARG 56 HG2 -0.04 0.03 0.03 -0.04 1.67 1.65 2kbjA9 ARG 56 HG3 -0.05 -0.00 0.04 -0.04 1.67 1.62 2kbjA9 ARG 56 HD2 -0.03 0.09 -0.03 -0.04 3.22 3.21 2kbjA9 ARG 56 HD3 -0.03 -0.01 -0.02 -0.04 3.22 3.13 2kbjA9 ILE 57 H -0.07 0.11 0.07 -0.55 8.25 7.82 2kbjA9 ILE 57 HA -0.08 0.24 0.64 -0.75 4.18 4.23 2kbjA9 ILE 57 HB -0.07 -0.03 0.00 -0.04 1.89 1.74 2kbjA9 ILE 57 HG12 -0.14 -0.06 -0.03 -0.04 1.49 1.21 2kbjA9 ILE 57 HG13 -0.23 0.11 0.07 -0.04 1.21 1.11 2kbjA9 ILE 57 HG23 -0.09 -0.01 -0.04 -0.04 0.93 0.75 2kbjA9 ILE 57 HD13 -0.29 -0.07 -0.71 -0.04 0.88 -0.23 2kbjA9 MET 58 H -0.00 0.53 0.07 -0.55 8.47 8.52 2kbjA9 MET 58 HA -0.03 0.05 0.24 -0.75 4.52 4.03 2kbjA9 MET 58 HB2 -0.01 0.07 -0.19 -0.04 2.15 1.98 2kbjA9 MET 58 HB3 -0.04 0.05 -0.36 -0.04 2.03 1.63 2kbjA9 MET 58 HG2 0.04 -0.08 -0.07 -0.04 2.63 2.47 2kbjA9 MET 58 HG3 0.08 -0.01 0.10 -0.04 2.56 2.69 2kbjA9 MET 58 HE3 -0.17 -0.06 0.00 -0.04 2.10 1.84 2kbjA9 LYS 59 H -0.01 0.19 0.25 -0.55 8.42 8.30 2kbjA9 LYS 59 HA 0.00 0.12 0.90 -0.75 4.32 4.60 2kbjA9 LYS 59 HB2 -0.01 0.03 0.05 -0.04 1.87 1.90 2kbjA9 LYS 59 HB3 -0.01 -0.00 0.03 -0.04 1.79 1.77 2kbjA9 LYS 59 HG2 -0.01 0.01 0.09 -0.04 1.46 1.51 2kbjA9 LYS 59 HG3 -0.01 -0.03 -0.03 -0.04 1.46 1.35 2kbjA9 LYS 59 HD2 -0.02 0.11 0.05 -0.04 1.69 1.79 2kbjA9 LYS 59 HD3 -0.02 -0.03 0.05 -0.04 1.68 1.64 2kbjA9 LYS 59 HE2 -0.02 -0.02 -0.01 -0.04 2.99 2.91 2kbjA9 LYS 59 HE3 -0.02 -0.04 0.00 -0.04 2.99 2.89 2kbjA9 PRO 60 HA 0.02 -0.02 0.43 -0.51 4.44 4.36 2kbjA9 PRO 60 HB2 0.00 -0.00 0.02 -0.04 2.28 2.26 2kbjA9 PRO 60 HB3 -0.01 -0.01 0.10 -0.04 2.02 2.05 2kbjA9 PRO 60 HG2 -0.00 0.04 0.16 -0.04 2.03 2.19 2kbjA9 PRO 60 HG3 -0.01 0.02 0.11 -0.04 2.03 2.10 2kbjA9 PRO 60 HD2 -0.00 0.11 0.23 -0.04 3.68 3.98 2kbjA9 PRO 60 HD3 -0.01 0.13 0.20 -0.04 3.65 3.93 2kbjA9 GLY 61 H 0.03 0.06 0.03 -0.55 8.43 8.00 2kbjA9 GLY 61 HA2 0.01 -0.12 0.36 -0.51 4.01 3.75 2kbjA9 GLY 61 HA3 0.00 0.20 0.59 -0.51 4.01 4.29 2kbjA9 ARG 62 H 0.01 0.04 0.11 -0.55 8.46 8.07 2kbjA9 ARG 62 HA 0.01 -0.07 0.39 -0.75 4.34 3.92 2kbjA9 ARG 62 HB2 -0.00 0.25 -0.11 -0.04 1.90 2.00 2kbjA9 ARG 62 HB3 -0.00 0.02 0.15 -0.04 1.80 1.93 2kbjA9 ARG 62 HG2 0.00 -0.08 -0.04 -0.04 1.67 1.51 2kbjA9 ARG 62 HG3 -0.00 0.04 -0.03 -0.04 1.67 1.63 2kbjA9 ARG 62 HD2 0.00 0.03 0.02 -0.04 3.22 3.24 2kbjA9 ARG 62 HD3 0.00 -0.05 0.04 -0.04 3.22 3.17 2kbjA9 CYS 63 H 0.02 -0.04 -0.01 -0.55 8.50 7.93 2kbjA9 CYS 63 HA -0.00 0.08 0.42 -0.75 4.58 4.32 2kbjA9 CYS 63 HB2 0.03 -0.04 -0.51 -0.04 2.97 2.40 2kbjA9 CYS 63 HB3 0.04 0.03 -0.02 -0.04 2.97 2.98 2kbjA9 ASN 64 H 0.07 0.02 0.07 -0.55 8.53 8.15 2kbjA9 ASN 64 HA 0.13 0.01 0.30 -0.75 4.76 4.45 2kbjA9 ASN 64 HB2 0.04 -0.10 -0.18 -0.04 2.88 2.59 2kbjA9 ASN 64 HB3 0.03 0.16 0.05 -0.04 2.79 2.99 2kbjA9 ASN 64 HD21 0.03 0.00 -0.00 -0.04 7.03 7.02 2kbjA9 ASN 64 HD22 0.04 0.03 0.02 -0.04 7.74 7.78 2kbjA9 GLY 65 H 0.04 0.01 0.08 -0.55 8.43 8.02 2kbjA9 GLY 65 HA2 -0.04 -0.06 0.41 -0.51 4.01 3.81 2kbjA9 GLY 65 HA3 -0.06 0.25 0.69 -0.51 4.01 4.38 2kbjA9 GLY 66 H -0.07 0.11 0.05 -0.55 8.43 7.98 2kbjA9 GLY 66 HA2 -0.01 0.17 0.37 -0.51 4.01 4.03 2kbjA9 GLY 66 HA3 -0.02 0.06 0.20 -0.51 4.01 3.74