============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TRP 18 1.040 -5.731 -2.537 2.917 -99.200 -91.000 TRP6 18 1.020 -6.693 -0.397 2.727 -99.200 -91.000 TRP 28 1.040 -2.395 1.465 7.822 -99.200 -91.000 TRP6 28 1.020 -1.819 -0.817 7.948 -99.200 -91.000 PHE 29 1.000 1.483 4.710 1.655 -99.200 -91.000 HIS 30 0.900 -6.255 0.235 -1.236 -99.200 -91.000 TYR 46 0.840 4.917 1.196 0.642 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kggA9 SER 1 HA 0.05 -0.07 0.18 -0.75 4.49 3.89 2kggA9 SER 1 HB2 0.06 0.01 -0.04 -0.04 3.95 3.93 2kggA9 SER 1 HB3 0.03 -0.01 0.02 -0.04 3.93 3.93 2kggA9 VAL 2 H 0.07 0.16 0.12 -0.55 8.24 8.04 2kggA9 VAL 2 HA 0.11 0.15 0.93 -0.75 4.13 4.57 2kggA9 VAL 2 HB 0.05 -0.03 0.08 -0.04 2.12 2.18 2kggA9 VAL 2 HG13 0.05 0.06 0.04 -0.04 0.97 1.08 2kggA9 VAL 2 HG23 0.04 0.01 -0.11 -0.04 0.95 0.85 2kggA9 CYS 3 H 0.13 0.06 0.09 -0.55 8.50 8.23 2kggA9 CYS 3 HA 0.12 0.23 0.91 -0.75 4.58 5.09 2kggA9 CYS 3 HB2 0.24 0.20 0.13 -0.04 2.97 3.50 2kggA9 CYS 3 HB3 0.15 -0.01 -0.03 -0.04 2.97 3.04 2kggA9 ALA 4 H -0.13 0.50 0.24 -0.55 8.40 8.46 2kggA9 ALA 4 HA -0.06 0.19 0.78 -0.75 4.34 4.50 2kggA9 ALA 4 HB3 -0.48 -0.01 0.02 -0.04 1.41 0.90 2kggA9 ALA 5 H 0.05 0.43 0.11 -0.55 8.40 8.44 2kggA9 ALA 5 HA 0.30 -0.06 0.16 -0.75 4.34 3.98 2kggA9 ALA 5 HB3 0.15 0.07 -0.12 -0.04 1.41 1.47 2kggA9 GLN 6 H 0.13 0.11 0.09 -0.55 8.47 8.25 2kggA9 GLN 6 HA 0.06 0.07 0.48 -0.75 4.36 4.21 2kggA9 GLN 6 HB2 0.06 -0.07 0.15 -0.04 2.15 2.26 2kggA9 GLN 6 HB3 0.06 0.05 0.10 -0.04 2.02 2.19 2kggA9 GLN 6 HG2 0.03 0.06 -0.11 -0.04 2.40 2.35 2kggA9 GLN 6 HG3 0.03 -0.01 0.07 -0.04 2.39 2.43 2kggA9 GLN 6 HE21 0.02 -0.04 0.02 -0.04 6.97 6.93 2kggA9 GLN 6 HE22 0.02 0.02 0.01 -0.04 7.69 7.69 2kggA9 ASN 7 H 0.07 0.06 -0.34 -0.55 8.53 7.77 2kggA9 ASN 7 HA 0.03 0.18 0.70 -0.75 4.76 4.92 2kggA9 ASN 7 HB2 0.02 0.04 -0.09 -0.04 2.88 2.80 2kggA9 ASN 7 HB3 0.02 0.04 0.14 -0.04 2.79 2.95 2kggA9 ASN 7 HD21 0.00 0.00 -0.01 -0.04 7.03 6.99 2kggA9 ASN 7 HD22 -0.01 0.01 -0.06 -0.04 7.74 7.64 2kggA9 CYS 8 H 0.03 0.28 -0.01 -0.55 8.50 8.24 2kggA9 CYS 8 HA 0.01 0.15 1.20 -0.75 4.58 5.20 2kggA9 CYS 8 HB2 0.07 0.02 -0.12 -0.04 2.97 2.90 2kggA9 CYS 8 HB3 0.04 0.11 0.14 -0.04 2.97 3.21 2kggA9 GLN 9 H -0.07 0.19 0.14 -0.55 8.47 8.19 2kggA9 GLN 9 HA -0.05 0.12 0.32 -0.75 4.36 4.00 2kggA9 GLN 9 HB2 -0.17 -0.08 0.02 -0.04 2.15 1.88 2kggA9 GLN 9 HB3 -0.10 0.04 0.02 -0.04 2.02 1.94 2kggA9 GLN 9 HG2 -0.04 0.04 -0.04 -0.04 2.40 2.32 2kggA9 GLN 9 HG3 -0.06 0.03 0.04 -0.04 2.39 2.36 2kggA9 GLN 9 HE21 -0.06 -0.01 -0.05 -0.04 6.97 6.81 2kggA9 GLN 9 HE22 -0.08 0.02 -0.04 -0.04 7.69 7.55 2kggA9 ARG 10 H -0.11 -0.13 -0.63 -0.55 8.46 7.03 2kggA9 ARG 10 HA -0.10 -0.02 0.23 -0.75 4.34 3.70 2kggA9 ARG 10 HB2 -0.02 0.10 0.06 -0.04 1.90 1.99 2kggA9 ARG 10 HB3 0.02 0.08 0.16 -0.04 1.80 2.02 2kggA9 ARG 10 HG2 0.06 -0.05 0.11 -0.04 1.67 1.75 2kggA9 ARG 10 HG3 0.01 0.06 -0.13 -0.04 1.67 1.57 2kggA9 ARG 10 HD2 0.03 -0.07 -0.02 -0.04 3.22 3.11 2kggA9 ARG 10 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.14 2kggA9 PRO 11 HA -0.13 0.11 0.42 -0.51 4.44 4.33 2kggA9 PRO 11 HB2 -0.28 -0.00 -0.07 -0.04 2.28 1.89 2kggA9 PRO 11 HB3 -0.17 0.06 -0.02 -0.04 2.02 1.84 2kggA9 PRO 11 HG2 -0.49 -0.11 0.01 -0.04 2.03 1.40 2kggA9 PRO 11 HG3 -0.27 0.08 -0.09 -0.04 2.03 1.70 2kggA9 PRO 11 HD2 -1.79 0.08 0.10 -0.04 3.68 2.02 2kggA9 PRO 11 HD3 -0.53 -0.11 -0.04 -0.04 3.65 2.93 2kggA9 CYS 12 H -0.03 0.19 0.13 -0.55 8.50 8.23 2kggA9 CYS 12 HA 0.11 0.19 0.90 -0.75 4.58 5.02 2kggA9 CYS 12 HB2 0.02 -0.03 0.18 -0.04 2.97 3.10 2kggA9 CYS 12 HB3 0.06 -0.02 0.01 -0.04 2.97 2.98 2kggA9 LYS 13 H 0.12 0.39 0.05 -0.55 8.42 8.43 2kggA9 LYS 13 HA 0.04 0.10 0.53 -0.75 4.32 4.24 2kggA9 LYS 13 HB2 0.05 0.00 -0.19 -0.04 1.87 1.69 2kggA9 LYS 13 HB3 0.04 0.00 -0.09 -0.04 1.79 1.70 2kggA9 LYS 13 HG2 0.01 0.07 0.04 -0.04 1.46 1.53 2kggA9 LYS 13 HG3 -0.00 -0.08 -0.52 -0.04 1.46 0.82 2kggA9 LYS 13 HD2 -0.01 -0.05 -0.08 -0.04 1.69 1.51 2kggA9 LYS 13 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 2kggA9 LYS 13 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 2kggA9 LYS 13 HE3 -0.01 0.02 -0.01 -0.04 2.99 2.96 2kggA9 ASP 14 H 0.05 0.13 0.06 -0.55 8.40 8.09 2kggA9 ASP 14 HA 0.07 0.15 0.65 -0.75 4.63 4.74 2kggA9 ASP 14 HB2 0.03 -0.07 0.16 -0.04 2.71 2.79 2kggA9 ASP 14 HB3 0.03 0.03 0.00 -0.04 2.70 2.72 2kggA9 LYS 15 H 0.05 0.07 -0.02 -0.55 8.42 7.97 2kggA9 LYS 15 HA 0.06 0.15 0.70 -0.75 4.32 4.48 2kggA9 LYS 15 HB2 0.03 -0.02 0.19 -0.04 1.87 2.04 2kggA9 LYS 15 HB3 0.04 0.01 0.05 -0.04 1.79 1.85 2kggA9 LYS 15 HG2 0.03 0.05 -0.02 -0.04 1.46 1.48 2kggA9 LYS 15 HG3 0.03 -0.06 0.00 -0.04 1.46 1.39 2kggA9 LYS 15 HD2 0.02 -0.01 0.03 -0.04 1.69 1.70 2kggA9 LYS 15 HD3 0.02 0.01 0.01 -0.04 1.68 1.68 2kggA9 LYS 15 HE2 0.02 0.02 -0.01 -0.04 2.99 2.97 2kggA9 LYS 15 HE3 0.02 -0.00 -0.00 -0.04 2.99 2.96 2kggA9 VAL 16 H 0.14 0.42 -0.03 -0.55 8.24 8.22 2kggA9 VAL 16 HA 0.09 -0.07 0.25 -0.75 4.13 3.65 2kggA9 VAL 16 HB 0.06 0.14 0.10 -0.04 2.12 2.37 2kggA9 VAL 16 HG13 0.22 0.02 -0.21 -0.04 0.97 0.96 2kggA9 VAL 16 HG23 -0.02 -0.01 -0.09 -0.04 0.95 0.79 2kggA9 ASP 17 H 0.11 0.08 0.08 -0.55 8.40 8.14 2kggA9 ASP 17 HA 0.32 0.15 0.80 -0.75 4.63 5.15 2kggA9 ASP 17 HB2 0.11 -0.06 0.11 -0.04 2.71 2.83 2kggA9 ASP 17 HB3 0.17 0.13 0.07 -0.04 2.70 3.02 2kggA9 TRP 18 H 0.54 0.17 0.23 -0.55 7.97 8.35 2kggA9 TRP 18 HA 0.09 0.06 0.85 -0.75 4.62 4.86 2kggA9 TRP 18 HB2 0.31 -0.02 0.04 -0.04 3.23 3.53 2kggA9 TRP 18 HB3 0.34 0.03 0.04 -0.04 3.23 3.60 2kggA9 TRP 18 HD1 0.02 0.04 -0.05 -0.04 7.22 7.19 2kggA9 TRP 18 HE1 0.01 0.12 -0.01 -0.04 10.20 10.29 2kggA9 TRP 18 HE3 -0.03 -0.06 -0.27 -0.04 7.59 7.19 2kggA9 TRP 18 HZ2 0.05 0.07 -0.04 -0.04 7.44 7.48 2kggA9 TRP 18 HZ3 -0.21 -0.02 -0.15 -0.04 7.13 6.72 2kggA9 TRP 18 HH2 -0.06 0.05 -0.14 -0.04 7.19 7.00 2kggA9 VAL 19 H 0.24 0.63 0.31 -0.55 8.24 8.87 2kggA9 VAL 19 HA 0.01 0.22 0.98 -0.75 4.13 4.58 2kggA9 VAL 19 HB -0.41 0.07 -0.02 -0.04 2.12 1.72 2kggA9 VAL 19 HG13 -0.09 0.01 -0.19 -0.04 0.97 0.66 2kggA9 VAL 19 HG23 -0.66 -0.02 -0.17 -0.04 0.95 0.06 2kggA9 GLN 20 H -0.29 0.23 0.17 -0.55 8.47 8.03 2kggA9 GLN 20 HA -0.24 0.42 1.04 -0.75 4.36 4.83 2kggA9 GLN 20 HB2 -2.02 0.01 -0.07 -0.04 2.15 0.02 2kggA9 GLN 20 HB3 -0.58 -0.01 0.04 -0.04 2.02 1.43 2kggA9 GLN 20 HG2 -0.28 -0.12 -0.30 -0.04 2.40 1.67 2kggA9 GLN 20 HG3 -0.66 0.16 -0.43 -0.04 2.39 1.43 2kggA9 GLN 20 HE21 0.01 0.01 -0.04 -0.04 6.97 6.90 2kggA9 GLN 20 HE22 -1.20 -0.04 -0.08 -0.04 7.69 6.33 2kggA9 CYS 21 H 0.26 0.39 0.14 -0.55 8.50 8.74 2kggA9 CYS 21 HA 0.12 0.41 0.89 -0.75 4.58 5.24 2kggA9 CYS 21 HB2 -0.13 -0.13 0.08 -0.04 2.97 2.74 2kggA9 CYS 21 HB3 -0.15 0.08 -0.05 -0.04 2.97 2.80 2kggA9 ASP 22 H -0.02 0.48 0.21 -0.55 8.40 8.52 2kggA9 ASP 22 HA -0.03 0.09 0.39 -0.75 4.63 4.32 2kggA9 ASP 22 HB2 -0.03 0.05 0.13 -0.04 2.71 2.81 2kggA9 ASP 22 HB3 -0.02 0.04 0.20 -0.04 2.70 2.87 2kggA9 GLY 23 H -0.03 0.02 -0.79 -0.55 8.43 7.08 2kggA9 GLY 23 HA2 -0.04 0.29 0.73 -0.51 4.01 4.48 2kggA9 GLY 23 HA3 -0.06 -0.08 0.28 -0.51 4.01 3.64 2kggA9 GLY 24 H -0.00 -0.02 0.06 -0.55 8.43 7.92 2kggA9 GLY 24 HA2 0.00 0.12 0.24 -0.51 4.01 3.86 2kggA9 GLY 24 HA3 0.00 0.22 0.65 -0.51 4.01 4.38 2kggA9 CYS 25 H 0.04 -0.06 0.18 -0.55 8.50 8.11 2kggA9 CYS 25 HA 0.04 0.27 0.68 -0.75 4.58 4.82 2kggA9 CYS 25 HB2 0.18 -0.13 0.10 -0.04 2.97 3.08 2kggA9 CYS 25 HB3 0.09 0.09 0.09 -0.04 2.97 3.20 2kggA9 ASP 26 H 0.04 0.08 0.13 -0.55 8.40 8.11 2kggA9 ASP 26 HA -0.05 0.05 0.25 -0.75 4.63 4.13 2kggA9 ASP 26 HB2 0.02 0.21 -0.08 -0.04 2.71 2.83 2kggA9 ASP 26 HB3 0.01 0.00 0.16 -0.04 2.70 2.83 2kggA9 GLU 27 H 0.09 -0.14 -0.36 -0.55 8.60 7.65 2kggA9 GLU 27 HA 0.05 0.27 0.65 -0.75 4.29 4.50 2kggA9 GLU 27 HB2 -0.17 -0.13 -0.01 -0.04 2.09 1.74 2kggA9 GLU 27 HB3 -0.21 0.01 0.10 -0.04 1.99 1.84 2kggA9 GLU 27 HG2 0.02 0.11 -0.05 -0.04 2.34 2.37 2kggA9 GLU 27 HG3 0.03 0.07 -0.11 -0.04 2.34 2.29 2kggA9 TRP 28 H 0.13 0.17 0.20 -0.55 7.97 7.92 2kggA9 TRP 28 HA 0.18 0.27 0.94 -0.75 4.62 5.26 2kggA9 TRP 28 HB2 0.05 -0.01 0.14 -0.04 3.23 3.37 2kggA9 TRP 28 HB3 0.30 0.03 -0.04 -0.04 3.23 3.48 2kggA9 TRP 28 HD1 -0.03 -0.01 0.02 -0.04 7.22 7.15 2kggA9 TRP 28 HE1 -0.03 0.04 -0.03 -0.04 10.20 10.14 2kggA9 TRP 28 HE3 0.21 -0.05 -0.26 -0.04 7.59 7.45 2kggA9 TRP 28 HZ2 -0.02 0.02 -0.04 -0.04 7.44 7.35 2kggA9 TRP 28 HZ3 0.06 0.08 -0.14 -0.04 7.13 7.09 2kggA9 TRP 28 HH2 -0.01 0.02 -0.03 -0.04 7.19 7.12 2kggA9 PHE 29 H 0.44 0.85 0.41 -0.55 8.34 9.49 2kggA9 PHE 29 HA 0.06 0.23 0.90 -0.75 4.62 5.06 2kggA9 PHE 29 HB2 -0.24 -0.02 -0.03 -0.04 3.15 2.82 2kggA9 PHE 29 HB3 -0.00 0.00 0.08 -0.04 3.06 3.10 2kggA9 PHE 29 HD2 0.06 0.19 -0.01 -0.04 7.28 7.48 2kggA9 PHE 29 HE2 0.09 -0.10 -0.09 -0.04 7.38 7.24 2kggA9 PHE 29 HZ 0.08 -0.10 -0.06 -0.04 7.32 7.20 2kggA9 HIS 30 H 0.07 0.18 0.15 -0.55 8.41 8.26 2kggA9 HIS 30 HA -0.41 0.23 0.89 -0.75 4.63 4.59 2kggA9 HIS 30 HB2 -0.23 -0.06 0.18 -0.04 3.26 3.11 2kggA9 HIS 30 HB3 -0.29 -0.12 0.02 -0.04 3.20 2.77 2kggA9 HIS 30 HD2 -0.98 0.03 -0.02 -0.04 6.97 5.94 2kggA9 HIS 30 HE1 -0.23 0.05 -0.06 -0.04 7.75 7.47 2kggA9 GLN 31 H -0.08 0.37 0.18 -0.55 8.47 8.39 2kggA9 GLN 31 HA -0.06 0.04 0.32 -0.75 4.36 3.91 2kggA9 GLN 31 HB2 -0.03 0.01 0.13 -0.04 2.15 2.22 2kggA9 GLN 31 HB3 -0.02 0.21 -0.14 -0.04 2.02 2.03 2kggA9 GLN 31 HG2 -0.05 -0.06 -0.15 -0.04 2.40 2.10 2kggA9 GLN 31 HG3 -0.02 0.10 -0.04 -0.04 2.39 2.39 2kggA9 GLN 31 HE21 0.04 0.50 -0.00 -0.04 6.97 7.47 2kggA9 GLN 31 HE22 0.04 -0.07 -0.02 -0.04 7.69 7.60 2kggA9 VAL 32 H -0.05 0.14 -0.05 -0.55 8.24 7.72 2kggA9 VAL 32 HA -0.02 0.17 0.39 -0.75 4.13 3.92 2kggA9 VAL 32 HB -0.05 0.04 0.10 -0.04 2.12 2.16 2kggA9 VAL 32 HG13 -0.13 0.01 -0.00 -0.04 0.97 0.80 2kggA9 VAL 32 HG23 -0.05 0.03 -0.04 -0.04 0.95 0.85 2kggA9 CYS 33 H -0.04 -0.02 -0.37 -0.55 8.50 7.53 2kggA9 CYS 33 HA -0.03 0.17 0.49 -0.75 4.58 4.46 2kggA9 CYS 33 HB2 -0.02 -0.04 0.41 -0.04 2.97 3.28 2kggA9 CYS 33 HB3 -0.14 -0.05 0.17 -0.04 2.97 2.92 2kggA9 VAL 34 H 0.04 0.46 -0.20 -0.55 8.24 7.98 2kggA9 VAL 34 HA 0.09 0.17 0.99 -0.75 4.13 4.62 2kggA9 VAL 34 HB 0.19 -0.04 0.03 -0.04 2.12 2.26 2kggA9 VAL 34 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 2kggA9 VAL 34 HG23 0.18 -0.04 0.10 -0.04 0.95 1.15 2kggA9 GLY 35 H 0.02 0.21 -0.43 -0.55 8.43 7.68 2kggA9 GLY 35 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 2kggA9 GLY 35 HA3 0.02 0.00 0.39 -0.51 4.01 3.91 2kggA9 VAL 36 H 0.01 0.63 0.06 -0.55 8.24 8.39 2kggA9 VAL 36 HA 0.04 0.13 0.73 -0.75 4.13 4.27 2kggA9 VAL 36 HB -0.04 -0.15 0.04 -0.04 2.12 1.93 2kggA9 VAL 36 HG13 -0.01 0.03 -0.14 -0.04 0.97 0.81 2kggA9 VAL 36 HG23 -0.03 0.01 -0.17 -0.04 0.95 0.71 2kggA9 SER 37 H 0.02 0.12 0.14 -0.55 8.46 8.19 2kggA9 SER 37 HA 0.00 0.30 0.89 -0.75 4.49 4.93 2kggA9 SER 37 HB2 0.01 0.00 0.10 -0.04 3.95 4.02 2kggA9 SER 37 HB3 0.01 0.13 0.03 -0.04 3.93 4.06 2kggA9 PRO 38 HA 0.02 0.09 0.31 -0.51 4.44 4.34 2kggA9 PRO 38 HB2 0.02 0.08 -0.01 -0.04 2.28 2.32 2kggA9 PRO 38 HB3 0.02 0.06 0.11 -0.04 2.02 2.16 2kggA9 PRO 38 HG2 0.01 0.00 0.10 -0.04 2.03 2.10 2kggA9 PRO 38 HG3 0.01 0.11 0.09 -0.04 2.03 2.19 2kggA9 PRO 38 HD2 0.01 0.11 0.24 -0.04 3.68 4.00 2kggA9 PRO 38 HD3 0.00 0.20 0.17 -0.04 3.65 3.98 2kggA9 GLU 39 H 0.01 0.12 -0.29 -0.55 8.60 7.89 2kggA9 GLU 39 HA 0.02 0.12 0.40 -0.75 4.29 4.08 2kggA9 GLU 39 HB2 0.01 -0.01 0.01 -0.04 2.09 2.05 2kggA9 GLU 39 HB3 0.01 0.06 0.03 -0.04 1.99 2.06 2kggA9 GLU 39 HG2 0.01 0.06 0.01 -0.04 2.34 2.37 2kggA9 GLU 39 HG3 0.01 -0.08 0.03 -0.04 2.34 2.26 2kggA9 MET 40 H 0.02 0.23 -0.34 -0.55 8.47 7.83 2kggA9 MET 40 HA 0.02 0.05 0.31 -0.75 4.52 4.15 2kggA9 MET 40 HB2 0.02 -0.10 0.14 -0.04 2.15 2.17 2kggA9 MET 40 HB3 0.03 0.17 0.16 -0.04 2.03 2.35 2kggA9 MET 40 HG2 0.07 0.06 -0.25 -0.04 2.63 2.47 2kggA9 MET 40 HG3 0.03 0.01 -0.04 -0.04 2.56 2.53 2kggA9 MET 40 HE3 0.10 0.01 -0.05 -0.04 2.10 2.12 2kggA9 ALA 41 H 0.02 0.26 -0.18 -0.55 8.40 7.95 2kggA9 ALA 41 HA 0.02 0.02 0.26 -0.75 4.34 3.88 2kggA9 ALA 41 HB3 0.02 0.03 -0.01 -0.04 1.41 1.42 2kggA9 GLU 42 H 0.03 0.12 -0.38 -0.55 8.60 7.82 2kggA9 GLU 42 HA 0.03 0.20 0.94 -0.75 4.29 4.70 2kggA9 GLU 42 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 2kggA9 GLU 42 HB3 0.02 0.00 -0.01 -0.04 1.99 1.97 2kggA9 GLU 42 HG2 0.04 0.03 -0.03 -0.04 2.34 2.34 2kggA9 GLU 42 HG3 0.04 -0.02 -0.04 -0.04 2.34 2.27 2kggA9 ASN 43 H 0.02 0.43 0.09 -0.55 8.53 8.52 2kggA9 ASN 43 HA 0.01 0.03 0.38 -0.75 4.76 4.43 2kggA9 ASN 43 HB2 0.01 0.05 0.12 -0.04 2.88 3.03 2kggA9 ASN 43 HB3 0.01 -0.06 0.04 -0.04 2.79 2.74 2kggA9 ASN 43 HD21 0.01 -0.05 0.01 -0.04 7.03 6.96 2kggA9 ASN 43 HD22 0.01 -0.06 0.04 -0.04 7.74 7.69 2kggA9 GLU 44 H 0.02 0.58 -0.04 -0.55 8.60 8.62 2kggA9 GLU 44 HA 0.01 0.20 0.98 -0.75 4.29 4.73 2kggA9 GLU 44 HB2 0.02 -0.02 -0.05 -0.04 2.09 2.00 2kggA9 GLU 44 HB3 0.00 -0.04 0.03 -0.04 1.99 1.94 2kggA9 GLU 44 HG2 0.00 0.11 -0.22 -0.04 2.34 2.19 2kggA9 GLU 44 HG3 0.01 -0.08 -0.24 -0.04 2.34 1.99 2kggA9 ASP 45 H -0.00 0.11 0.10 -0.55 8.40 8.07 2kggA9 ASP 45 HA 0.01 0.11 0.49 -0.75 4.63 4.49 2kggA9 ASP 45 HB2 -0.03 -0.04 0.13 -0.04 2.71 2.73 2kggA9 ASP 45 HB3 -0.03 0.01 -0.05 -0.04 2.70 2.59 2kggA9 TYR 46 H 0.09 0.27 0.22 -0.55 8.29 8.32 2kggA9 TYR 46 HA -0.08 0.08 0.60 -0.75 4.56 4.40 2kggA9 TYR 46 HB2 -0.07 0.07 -0.00 -0.04 3.06 3.01 2kggA9 TYR 46 HB3 -0.10 0.07 0.12 -0.04 2.98 3.04 2kggA9 TYR 46 HD2 -0.16 0.04 -0.33 -0.04 7.15 6.66 2kggA9 TYR 46 HE2 -0.75 -0.01 -0.21 -0.04 6.85 5.84 2kggA9 ILE 47 H -0.44 0.28 0.19 -0.55 8.25 7.73 2kggA9 ILE 47 HA -0.39 0.03 0.83 -0.75 4.18 3.90 2kggA9 ILE 47 HB -0.24 0.03 0.02 -0.04 1.89 1.66 2kggA9 ILE 47 HG12 -0.14 0.17 -0.25 -0.04 1.49 1.22 2kggA9 ILE 47 HG13 -0.11 0.02 -0.09 -0.04 1.21 0.99 2kggA9 ILE 47 HG23 -0.17 0.02 -0.20 -0.04 0.93 0.54 2kggA9 ILE 47 HD13 -0.11 0.03 -0.21 -0.04 0.88 0.55 2kggA9 CYS 48 H -0.37 0.01 0.07 -0.55 8.50 7.66 2kggA9 CYS 48 HA -0.62 0.34 0.63 -0.75 4.58 4.17 2kggA9 CYS 48 HB2 -0.34 0.05 0.10 -0.04 2.97 2.74 2kggA9 CYS 48 HB3 -0.62 0.08 0.00 -0.04 2.97 2.39 2kggA9 ILE 49 H -0.08 0.22 0.13 -0.55 8.25 7.98 2kggA9 ILE 49 HA -0.05 0.14 0.34 -0.75 4.18 3.85 2kggA9 ILE 49 HB 0.01 0.09 0.14 -0.04 1.89 2.09 2kggA9 ILE 49 HG12 0.01 0.02 -0.15 -0.04 1.49 1.33 2kggA9 ILE 49 HG13 -0.00 0.01 0.07 -0.04 1.21 1.25 2kggA9 ILE 49 HG23 0.09 0.01 0.04 -0.04 0.93 1.02 2kggA9 ILE 49 HD13 0.03 0.02 0.02 -0.04 0.88 0.91 2kggA9 ASN 50 H 0.02 0.04 -0.20 -0.55 8.53 7.84 2kggA9 ASN 50 HA 0.01 0.21 0.48 -0.75 4.76 4.70 2kggA9 ASN 50 HB2 0.07 -0.08 -0.01 -0.04 2.88 2.81 2kggA9 ASN 50 HB3 0.03 0.11 -0.01 -0.04 2.79 2.88 2kggA9 ASN 50 HD21 0.03 0.05 -0.01 -0.04 7.03 7.05 2kggA9 ASN 50 HD22 0.04 0.05 -0.04 -0.04 7.74 7.75 2kggA9 CYS 51 H -0.05 -0.06 -0.35 -0.55 8.50 7.49 2kggA9 CYS 51 HA -0.03 0.25 0.52 -0.75 4.58 4.56 2kggA9 CYS 51 HB2 -0.15 -0.24 0.11 -0.04 2.97 2.64 2kggA9 CYS 51 HB3 -0.09 0.14 0.04 -0.04 2.97 3.02 2kggA9 ALA 52 H -0.08 0.30 -0.53 -0.55 8.40 7.55 2kggA9 ALA 52 HA -0.07 0.15 0.39 -0.75 4.34 4.05 2kggA9 ALA 52 HB3 -0.08 -0.00 -0.06 -0.04 1.41 1.22