============================================================================= 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 -5.644 -2.620 3.052 -99.200 -91.000 TRP6 18 1.020 -6.522 -0.447 2.842 -99.200 -91.000 TRP 28 1.040 -2.353 2.054 7.700 -99.200 -91.000 TRP6 28 1.020 -2.425 -0.262 8.121 -99.200 -91.000 PHE 29 1.000 1.585 4.745 1.259 -99.200 -91.000 HIS 30 0.900 -6.204 0.286 -1.168 -99.200 -91.000 TYR 46 0.840 5.329 1.094 -0.280 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kggA12 SER 1 HA 0.03 -0.07 0.20 -0.75 4.49 3.89 2kggA12 SER 1 HB2 0.02 -0.01 0.03 -0.04 3.95 3.95 2kggA12 SER 1 HB3 0.08 -0.01 0.08 -0.04 3.93 4.04 2kggA12 VAL 2 H 0.05 0.18 0.13 -0.55 8.24 8.05 2kggA12 VAL 2 HA 0.12 0.14 0.94 -0.75 4.13 4.58 2kggA12 VAL 2 HB 0.04 -0.02 0.09 -0.04 2.12 2.19 2kggA12 VAL 2 HG13 0.05 0.05 0.02 -0.04 0.97 1.05 2kggA12 VAL 2 HG23 0.04 0.02 -0.11 -0.04 0.95 0.86 2kggA12 CYS 3 H 0.15 0.05 0.08 -0.55 8.50 8.22 2kggA12 CYS 3 HA 0.12 0.21 0.72 -0.75 4.58 4.87 2kggA12 CYS 3 HB2 0.23 0.16 0.07 -0.04 2.97 3.39 2kggA12 CYS 3 HB3 0.15 -0.00 -0.02 -0.04 2.97 3.06 2kggA12 ALA 4 H -0.12 0.60 0.30 -0.55 8.40 8.62 2kggA12 ALA 4 HA -0.07 0.17 0.73 -0.75 4.34 4.42 2kggA12 ALA 4 HB3 -0.56 -0.01 0.03 -0.04 1.41 0.83 2kggA12 ALA 5 H 0.04 0.45 0.13 -0.55 8.40 8.47 2kggA12 ALA 5 HA 0.27 -0.06 0.14 -0.75 4.34 3.94 2kggA12 ALA 5 HB3 0.15 0.05 -0.11 -0.04 1.41 1.47 2kggA12 GLN 6 H 0.12 0.12 0.08 -0.55 8.47 8.25 2kggA12 GLN 6 HA 0.06 0.08 0.47 -0.75 4.36 4.21 2kggA12 GLN 6 HB2 0.06 0.02 0.13 -0.04 2.15 2.31 2kggA12 GLN 6 HB3 0.04 0.08 0.03 -0.04 2.02 2.13 2kggA12 GLN 6 HG2 0.05 0.04 0.07 -0.04 2.40 2.52 2kggA12 GLN 6 HG3 0.09 -0.12 0.11 -0.04 2.39 2.43 2kggA12 GLN 6 HE21 0.03 0.02 0.02 -0.04 6.97 7.00 2kggA12 GLN 6 HE22 0.03 0.03 0.02 -0.04 7.69 7.72 2kggA12 ASN 7 H 0.06 0.07 -0.29 -0.55 8.53 7.82 2kggA12 ASN 7 HA 0.03 0.18 0.60 -0.75 4.76 4.82 2kggA12 ASN 7 HB2 0.02 0.05 -0.09 -0.04 2.88 2.81 2kggA12 ASN 7 HB3 0.02 -0.01 0.11 -0.04 2.79 2.87 2kggA12 ASN 7 HD21 -0.00 -0.05 -0.14 -0.04 7.03 6.79 2kggA12 ASN 7 HD22 -0.00 0.03 -0.18 -0.04 7.74 7.54 2kggA12 CYS 8 H 0.03 0.28 -0.03 -0.55 8.50 8.23 2kggA12 CYS 8 HA 0.02 0.11 1.00 -0.75 4.58 4.96 2kggA12 CYS 8 HB2 0.07 0.03 -0.12 -0.04 2.97 2.91 2kggA12 CYS 8 HB3 0.05 0.12 0.11 -0.04 2.97 3.21 2kggA12 GLN 9 H -0.06 0.16 0.19 -0.55 8.47 8.21 2kggA12 GLN 9 HA -0.04 0.13 0.33 -0.75 4.36 4.03 2kggA12 GLN 9 HB2 -0.14 -0.08 0.02 -0.04 2.15 1.90 2kggA12 GLN 9 HB3 -0.08 0.04 0.05 -0.04 2.02 1.99 2kggA12 GLN 9 HG2 -0.04 0.05 -0.02 -0.04 2.40 2.35 2kggA12 GLN 9 HG3 -0.05 0.04 0.08 -0.04 2.39 2.42 2kggA12 GLN 9 HE21 -0.06 -0.01 -0.04 -0.04 6.97 6.82 2kggA12 GLN 9 HE22 -0.07 0.02 -0.03 -0.04 7.69 7.57 2kggA12 ARG 10 H -0.09 -0.15 -0.66 -0.55 8.46 7.02 2kggA12 ARG 10 HA -0.08 -0.03 0.23 -0.75 4.34 3.71 2kggA12 ARG 10 HB2 0.01 -0.00 -0.07 -0.04 1.90 1.79 2kggA12 ARG 10 HB3 -0.02 0.10 0.08 -0.04 1.80 1.92 2kggA12 ARG 10 HG2 0.03 -0.04 0.07 -0.04 1.67 1.68 2kggA12 ARG 10 HG3 0.08 0.09 0.10 -0.04 1.67 1.90 2kggA12 ARG 10 HD2 0.03 -0.06 -0.02 -0.04 3.22 3.13 2kggA12 ARG 10 HD3 0.02 -0.05 0.01 -0.04 3.22 3.16 2kggA12 PRO 11 HA -0.14 0.11 0.42 -0.51 4.44 4.32 2kggA12 PRO 11 HB2 -0.33 -0.01 -0.06 -0.04 2.28 1.84 2kggA12 PRO 11 HB3 -0.18 0.06 -0.01 -0.04 2.02 1.85 2kggA12 PRO 11 HG2 -0.49 -0.12 0.03 -0.04 2.03 1.41 2kggA12 PRO 11 HG3 -0.26 0.08 -0.08 -0.04 2.03 1.73 2kggA12 PRO 11 HD2 -1.70 0.07 0.12 -0.04 3.68 2.12 2kggA12 PRO 11 HD3 -0.43 -0.12 -0.04 -0.04 3.65 3.02 2kggA12 CYS 12 H -0.04 0.21 0.13 -0.55 8.50 8.25 2kggA12 CYS 12 HA 0.12 0.20 0.95 -0.75 4.58 5.09 2kggA12 CYS 12 HB2 0.07 0.10 -0.11 -0.04 2.97 2.99 2kggA12 CYS 12 HB3 0.03 -0.02 0.15 -0.04 2.97 3.09 2kggA12 LYS 13 H 0.12 0.35 0.07 -0.55 8.42 8.40 2kggA12 LYS 13 HA 0.05 0.14 0.54 -0.75 4.32 4.29 2kggA12 LYS 13 HB2 0.05 0.02 -0.19 -0.04 1.87 1.70 2kggA12 LYS 13 HB3 0.04 -0.08 0.01 -0.04 1.79 1.72 2kggA12 LYS 13 HG2 0.01 0.10 0.01 -0.04 1.46 1.54 2kggA12 LYS 13 HG3 -0.00 -0.08 -0.38 -0.04 1.46 0.95 2kggA12 LYS 13 HD2 0.00 0.00 -0.06 -0.04 1.69 1.60 2kggA12 LYS 13 HD3 0.01 0.00 -0.00 -0.04 1.68 1.65 2kggA12 LYS 13 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 2kggA12 LYS 13 HE3 -0.03 -0.04 -0.06 -0.04 2.99 2.83 2kggA12 ASP 14 H 0.05 0.14 0.08 -0.55 8.40 8.12 2kggA12 ASP 14 HA 0.07 0.14 0.51 -0.75 4.63 4.59 2kggA12 ASP 14 HB2 0.04 -0.06 0.13 -0.04 2.71 2.78 2kggA12 ASP 14 HB3 0.04 0.04 0.03 -0.04 2.70 2.76 2kggA12 LYS 15 H 0.05 0.08 -0.05 -0.55 8.42 7.94 2kggA12 LYS 15 HA 0.08 0.22 0.89 -0.75 4.32 4.76 2kggA12 LYS 15 HB2 0.04 0.01 0.01 -0.04 1.87 1.89 2kggA12 LYS 15 HB3 0.04 -0.02 0.18 -0.04 1.79 1.95 2kggA12 LYS 15 HG2 0.05 -0.03 -0.08 -0.04 1.46 1.36 2kggA12 LYS 15 HG3 0.05 0.04 -0.01 -0.04 1.46 1.49 2kggA12 LYS 15 HD2 0.03 0.01 -0.00 -0.04 1.69 1.69 2kggA12 LYS 15 HD3 0.03 -0.01 0.02 -0.04 1.68 1.67 2kggA12 LYS 15 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 2kggA12 LYS 15 HE3 0.03 0.02 -0.02 -0.04 2.99 2.98 2kggA12 VAL 16 H 0.17 0.43 -0.09 -0.55 8.24 8.19 2kggA12 VAL 16 HA 0.09 -0.02 0.40 -0.75 4.13 3.84 2kggA12 VAL 16 HB 0.06 0.06 -0.06 -0.04 2.12 2.13 2kggA12 VAL 16 HG13 0.21 0.03 -0.16 -0.04 0.97 1.01 2kggA12 VAL 16 HG23 -0.03 0.02 -0.03 -0.04 0.95 0.87 2kggA12 ASP 17 H 0.11 0.08 0.08 -0.55 8.40 8.11 2kggA12 ASP 17 HA 0.31 0.13 0.63 -0.75 4.63 4.95 2kggA12 ASP 17 HB2 0.08 -0.08 0.03 -0.04 2.71 2.70 2kggA12 ASP 17 HB3 0.13 0.09 0.08 -0.04 2.70 2.97 2kggA12 TRP 18 H 0.42 0.25 0.25 -0.55 7.97 8.34 2kggA12 TRP 18 HA 0.08 0.08 0.89 -0.75 4.62 4.92 2kggA12 TRP 18 HB2 0.40 -0.02 0.02 -0.04 3.23 3.59 2kggA12 TRP 18 HB3 0.38 0.01 0.02 -0.04 3.23 3.59 2kggA12 TRP 18 HD1 0.11 0.02 -0.23 -0.04 7.22 7.08 2kggA12 TRP 18 HE1 0.08 0.09 -0.04 -0.04 10.20 10.29 2kggA12 TRP 18 HE3 0.12 -0.06 -0.21 -0.04 7.59 7.39 2kggA12 TRP 18 HZ2 0.10 0.06 -0.04 -0.04 7.44 7.52 2kggA12 TRP 18 HZ3 -0.18 -0.03 -0.17 -0.04 7.13 6.70 2kggA12 TRP 18 HH2 -0.04 0.05 -0.13 -0.04 7.19 7.03 2kggA12 VAL 19 H 0.24 0.66 0.29 -0.55 8.24 8.88 2kggA12 VAL 19 HA -0.02 0.20 0.98 -0.75 4.13 4.55 2kggA12 VAL 19 HB -0.07 0.07 -0.04 -0.04 2.12 2.04 2kggA12 VAL 19 HG13 -0.10 0.00 -0.21 -0.04 0.97 0.62 2kggA12 VAL 19 HG23 -0.33 -0.02 -0.19 -0.04 0.95 0.36 2kggA12 GLN 20 H -0.23 0.22 0.16 -0.55 8.47 8.07 2kggA12 GLN 20 HA -0.14 0.41 1.06 -0.75 4.36 4.93 2kggA12 GLN 20 HB2 -1.58 0.02 -0.06 -0.04 2.15 0.49 2kggA12 GLN 20 HB3 -0.50 -0.02 0.06 -0.04 2.02 1.52 2kggA12 GLN 20 HG2 -0.19 -0.12 -0.42 -0.04 2.40 1.63 2kggA12 GLN 20 HG3 -0.38 0.12 -0.39 -0.04 2.39 1.70 2kggA12 GLN 20 HE21 -0.06 -0.11 -0.11 -0.04 6.97 6.64 2kggA12 GLN 20 HE22 -0.01 0.04 -0.04 -0.04 7.69 7.63 2kggA12 CYS 21 H 0.28 0.49 0.15 -0.55 8.50 8.86 2kggA12 CYS 21 HA -0.04 0.53 1.08 -0.75 4.58 5.39 2kggA12 CYS 21 HB2 -0.21 -0.13 0.11 -0.04 2.97 2.70 2kggA12 CYS 21 HB3 -0.31 0.08 -0.06 -0.04 2.97 2.63 2kggA12 ASP 22 H -0.06 0.51 0.17 -0.55 8.40 8.47 2kggA12 ASP 22 HA -0.04 0.08 0.41 -0.75 4.63 4.33 2kggA12 ASP 22 HB2 -0.04 0.03 0.08 -0.04 2.71 2.74 2kggA12 ASP 22 HB3 -0.03 0.04 0.18 -0.04 2.70 2.85 2kggA12 GLY 23 H -0.05 0.03 -0.98 -0.55 8.43 6.88 2kggA12 GLY 23 HA2 -0.05 0.26 0.62 -0.51 4.01 4.34 2kggA12 GLY 23 HA3 -0.07 -0.08 0.28 -0.51 4.01 3.63 2kggA12 GLY 24 H -0.01 0.06 -0.06 -0.55 8.43 7.88 2kggA12 GLY 24 HA2 0.00 0.10 0.20 -0.51 4.01 3.81 2kggA12 GLY 24 HA3 0.00 0.27 0.87 -0.51 4.01 4.64 2kggA12 CYS 25 H 0.03 0.00 0.14 -0.55 8.50 8.13 2kggA12 CYS 25 HA 0.05 0.26 0.67 -0.75 4.58 4.80 2kggA12 CYS 25 HB2 0.15 -0.14 0.10 -0.04 2.97 3.05 2kggA12 CYS 25 HB3 0.09 0.09 0.09 -0.04 2.97 3.19 2kggA12 ASP 26 H 0.04 0.07 0.10 -0.55 8.40 8.06 2kggA12 ASP 26 HA 0.00 0.04 0.23 -0.75 4.63 4.14 2kggA12 ASP 26 HB2 0.06 0.20 -0.00 -0.04 2.71 2.93 2kggA12 ASP 26 HB3 0.07 -0.01 0.15 -0.04 2.70 2.88 2kggA12 GLU 27 H 0.12 -0.12 -0.34 -0.55 8.60 7.71 2kggA12 GLU 27 HA 0.20 0.28 0.69 -0.75 4.29 4.70 2kggA12 GLU 27 HB2 -0.12 -0.13 -0.01 -0.04 2.09 1.79 2kggA12 GLU 27 HB3 -0.18 0.01 0.10 -0.04 1.99 1.87 2kggA12 GLU 27 HG2 0.05 0.11 -0.04 -0.04 2.34 2.41 2kggA12 GLU 27 HG3 0.05 0.05 -0.11 -0.04 2.34 2.30 2kggA12 TRP 28 H 0.22 0.18 0.20 -0.55 7.97 8.03 2kggA12 TRP 28 HA 0.22 0.22 0.88 -0.75 4.62 5.19 2kggA12 TRP 28 HB2 0.06 -0.01 0.14 -0.04 3.23 3.38 2kggA12 TRP 28 HB3 0.32 0.04 -0.04 -0.04 3.23 3.51 2kggA12 TRP 28 HD1 -0.01 -0.03 0.02 -0.04 7.22 7.16 2kggA12 TRP 28 HE1 -0.01 0.07 -0.03 -0.04 10.20 10.18 2kggA12 TRP 28 HE3 0.12 -0.02 -0.14 -0.04 7.59 7.51 2kggA12 TRP 28 HZ2 -0.03 0.02 -0.04 -0.04 7.44 7.34 2kggA12 TRP 28 HZ3 -0.06 0.01 -0.08 -0.04 7.13 6.96 2kggA12 TRP 28 HH2 -0.05 0.02 -0.04 -0.04 7.19 7.08 2kggA12 PHE 29 H 0.48 0.82 0.41 -0.55 8.34 9.51 2kggA12 PHE 29 HA 0.09 0.22 0.93 -0.75 4.62 5.10 2kggA12 PHE 29 HB2 -0.01 -0.02 -0.03 -0.04 3.15 3.06 2kggA12 PHE 29 HB3 0.04 -0.00 0.09 -0.04 3.06 3.14 2kggA12 PHE 29 HD2 0.13 0.20 -0.02 -0.04 7.28 7.54 2kggA12 PHE 29 HE2 0.08 -0.10 -0.10 -0.04 7.38 7.21 2kggA12 PHE 29 HZ 0.05 -0.10 -0.06 -0.04 7.32 7.17 2kggA12 HIS 30 H 0.10 0.19 0.17 -0.55 8.41 8.32 2kggA12 HIS 30 HA -0.40 0.26 0.94 -0.75 4.63 4.68 2kggA12 HIS 30 HB2 -0.21 -0.07 0.20 -0.04 3.26 3.14 2kggA12 HIS 30 HB3 -0.28 -0.13 0.04 -0.04 3.20 2.78 2kggA12 HIS 30 HD2 -1.02 0.05 0.02 -0.04 6.97 5.97 2kggA12 HIS 30 HE1 -0.17 0.03 -0.05 -0.04 7.75 7.52 2kggA12 GLN 31 H -0.10 0.37 0.14 -0.55 8.47 8.33 2kggA12 GLN 31 HA -0.15 0.06 0.26 -0.75 4.36 3.78 2kggA12 GLN 31 HB2 -0.06 0.02 0.07 -0.04 2.15 2.13 2kggA12 GLN 31 HB3 -0.08 0.24 -0.12 -0.04 2.02 2.02 2kggA12 GLN 31 HG2 -0.13 -0.03 -0.20 -0.04 2.40 2.01 2kggA12 GLN 31 HG3 -0.06 0.04 -0.17 -0.04 2.39 2.16 2kggA12 GLN 31 HE21 0.01 0.12 -0.17 -0.04 6.97 6.89 2kggA12 GLN 31 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 2kggA12 VAL 32 H -0.08 0.12 -0.08 -0.55 8.24 7.65 2kggA12 VAL 32 HA -0.05 0.17 0.46 -0.75 4.13 3.95 2kggA12 VAL 32 HB -0.07 0.03 0.10 -0.04 2.12 2.14 2kggA12 VAL 32 HG13 -0.14 0.01 0.02 -0.04 0.97 0.82 2kggA12 VAL 32 HG23 -0.06 0.03 -0.04 -0.04 0.95 0.84 2kggA12 CYS 33 H -0.05 -0.02 -0.25 -0.55 8.50 7.63 2kggA12 CYS 33 HA -0.03 0.17 0.44 -0.75 4.58 4.41 2kggA12 CYS 33 HB2 -0.00 -0.05 0.32 -0.04 2.97 3.20 2kggA12 CYS 33 HB3 -0.11 -0.03 0.18 -0.04 2.97 2.97 2kggA12 VAL 34 H 0.01 0.52 -0.13 -0.55 8.24 8.10 2kggA12 VAL 34 HA 0.08 0.15 0.87 -0.75 4.13 4.47 2kggA12 VAL 34 HB 0.19 -0.05 0.07 -0.04 2.12 2.29 2kggA12 VAL 34 HG13 -0.21 0.04 -0.19 -0.04 0.97 0.57 2kggA12 VAL 34 HG23 0.18 -0.04 0.08 -0.04 0.95 1.14 2kggA12 GLY 35 H -0.02 0.19 -0.64 -0.55 8.43 7.42 2kggA12 GLY 35 HA2 -0.03 0.06 0.33 -0.51 4.01 3.86 2kggA12 GLY 35 HA3 -0.01 -0.00 0.44 -0.51 4.01 3.93 2kggA12 VAL 36 H -0.09 0.85 0.23 -0.55 8.24 8.68 2kggA12 VAL 36 HA -0.08 0.16 0.83 -0.75 4.13 4.29 2kggA12 VAL 36 HB -0.21 -0.14 0.01 -0.04 2.12 1.74 2kggA12 VAL 36 HG13 -0.16 0.00 -0.13 -0.04 0.97 0.63 2kggA12 VAL 36 HG23 -0.61 0.01 -0.25 -0.04 0.95 0.06 2kggA12 SER 37 H -0.04 0.14 0.16 -0.55 8.46 8.16 2kggA12 SER 37 HA -0.03 0.31 0.89 -0.75 4.49 4.90 2kggA12 SER 37 HB2 -0.02 -0.01 0.09 -0.04 3.95 3.97 2kggA12 SER 37 HB3 -0.02 0.13 0.02 -0.04 3.93 4.02 2kggA12 PRO 38 HA -0.01 0.07 0.30 -0.51 4.44 4.29 2kggA12 PRO 38 HB2 -0.00 0.06 0.03 -0.04 2.28 2.32 2kggA12 PRO 38 HB3 0.00 0.06 0.09 -0.04 2.02 2.14 2kggA12 PRO 38 HG2 -0.01 0.10 0.09 -0.04 2.03 2.17 2kggA12 PRO 38 HG3 -0.01 0.05 0.09 -0.04 2.03 2.12 2kggA12 PRO 38 HD2 -0.01 0.12 0.20 -0.04 3.68 3.94 2kggA12 PRO 38 HD3 -0.02 0.22 0.24 -0.04 3.65 4.05 2kggA12 GLU 39 H -0.01 0.09 -0.38 -0.55 8.60 7.76 2kggA12 GLU 39 HA -0.00 0.13 0.30 -0.75 4.29 3.97 2kggA12 GLU 39 HB2 -0.01 -0.03 -0.01 -0.04 2.09 2.01 2kggA12 GLU 39 HB3 -0.00 0.07 -0.00 -0.04 1.99 2.02 2kggA12 GLU 39 HG2 -0.00 0.06 -0.01 -0.04 2.34 2.35 2kggA12 GLU 39 HG3 -0.00 -0.07 0.02 -0.04 2.34 2.24 2kggA12 MET 40 H -0.01 0.29 -0.28 -0.55 8.47 7.91 2kggA12 MET 40 HA 0.00 0.11 0.50 -0.75 4.52 4.38 2kggA12 MET 40 HB2 -0.01 -0.07 0.12 -0.04 2.15 2.15 2kggA12 MET 40 HB3 -0.03 0.05 0.12 -0.04 2.03 2.13 2kggA12 MET 40 HG2 0.04 0.06 -0.16 -0.04 2.63 2.52 2kggA12 MET 40 HG3 0.02 -0.01 0.03 -0.04 2.56 2.57 2kggA12 MET 40 HE3 0.03 -0.03 0.04 -0.04 2.10 2.11 2kggA12 ALA 41 H -0.02 0.25 -0.14 -0.55 8.40 7.94 2kggA12 ALA 41 HA -0.02 0.06 0.27 -0.75 4.34 3.90 2kggA12 ALA 41 HB3 -0.01 0.02 0.00 -0.04 1.41 1.38 2kggA12 GLU 42 H 0.00 0.24 -0.26 -0.55 8.60 8.04 2kggA12 GLU 42 HA 0.01 0.15 0.70 -0.75 4.29 4.39 2kggA12 GLU 42 HB2 0.01 0.03 0.03 -0.04 2.09 2.12 2kggA12 GLU 42 HB3 0.01 -0.00 0.11 -0.04 1.99 2.07 2kggA12 GLU 42 HG2 0.02 0.00 -0.03 -0.04 2.34 2.30 2kggA12 GLU 42 HG3 0.02 0.04 0.02 -0.04 2.34 2.37 2kggA12 ASN 43 H 0.00 0.19 -0.35 -0.55 8.53 7.83 2kggA12 ASN 43 HA 0.00 0.18 0.92 -0.75 4.76 5.11 2kggA12 ASN 43 HB2 0.00 0.16 0.16 -0.04 2.88 3.16 2kggA12 ASN 43 HB3 0.00 -0.07 0.02 -0.04 2.79 2.70 2kggA12 ASN 43 HD21 0.00 0.01 0.02 -0.04 7.03 7.02 2kggA12 ASN 43 HD22 0.00 -0.06 -0.02 -0.04 7.74 7.62 2kggA12 GLU 44 H 0.01 0.74 0.22 -0.55 8.60 9.02 2kggA12 GLU 44 HA 0.00 0.18 1.03 -0.75 4.29 4.74 2kggA12 GLU 44 HB2 0.01 -0.04 0.03 -0.04 2.09 2.05 2kggA12 GLU 44 HB3 0.01 -0.00 0.00 -0.04 1.99 1.95 2kggA12 GLU 44 HG2 0.00 0.10 -0.13 -0.04 2.34 2.27 2kggA12 GLU 44 HG3 0.00 -0.07 -0.31 -0.04 2.34 1.92 2kggA12 ASP 45 H -0.00 0.15 0.11 -0.55 8.40 8.11 2kggA12 ASP 45 HA 0.01 0.09 0.48 -0.75 4.63 4.44 2kggA12 ASP 45 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 2kggA12 ASP 45 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.64 2kggA12 TYR 46 H 0.07 0.21 0.23 -0.55 8.29 8.26 2kggA12 TYR 46 HA -0.09 0.06 0.41 -0.75 4.56 4.18 2kggA12 TYR 46 HB2 -0.09 0.06 0.02 -0.04 3.06 3.01 2kggA12 TYR 46 HB3 -0.12 0.05 0.04 -0.04 2.98 2.92 2kggA12 TYR 46 HD2 -0.21 -0.02 -0.26 -0.04 7.15 6.62 2kggA12 TYR 46 HE2 -0.77 -0.01 -0.13 -0.04 6.85 5.90 2kggA12 ILE 47 H -0.35 0.24 0.21 -0.55 8.25 7.80 2kggA12 ILE 47 HA -0.36 0.01 0.83 -0.75 4.18 3.91 2kggA12 ILE 47 HB -0.23 0.03 0.05 -0.04 1.89 1.69 2kggA12 ILE 47 HG12 -0.13 0.18 -0.08 -0.04 1.49 1.43 2kggA12 ILE 47 HG13 -0.10 0.02 -0.05 -0.04 1.21 1.04 2kggA12 ILE 47 HG23 -0.16 0.02 -0.19 -0.04 0.93 0.56 2kggA12 ILE 47 HD13 -0.11 0.00 -0.18 -0.04 0.88 0.56 2kggA12 CYS 48 H -0.36 0.01 0.09 -0.55 8.50 7.69 2kggA12 CYS 48 HA -0.67 0.35 0.71 -0.75 4.58 4.20 2kggA12 CYS 48 HB2 -0.27 0.03 0.11 -0.04 2.97 2.79 2kggA12 CYS 48 HB3 -0.63 0.09 -0.02 -0.04 2.97 2.38 2kggA12 ILE 49 H -0.08 0.23 0.13 -0.55 8.25 7.98 2kggA12 ILE 49 HA -0.04 0.13 0.36 -0.75 4.18 3.87 2kggA12 ILE 49 HB 0.02 0.10 0.14 -0.04 1.89 2.10 2kggA12 ILE 49 HG12 0.02 0.01 -0.19 -0.04 1.49 1.29 2kggA12 ILE 49 HG13 0.00 0.01 0.06 -0.04 1.21 1.25 2kggA12 ILE 49 HG23 0.08 0.01 0.05 -0.04 0.93 1.02 2kggA12 ILE 49 HD13 0.03 0.02 0.01 -0.04 0.88 0.90 2kggA12 ASN 50 H 0.02 0.05 -0.20 -0.55 8.53 7.86 2kggA12 ASN 50 HA 0.01 0.18 0.39 -0.75 4.76 4.59 2kggA12 ASN 50 HB2 0.06 -0.10 0.01 -0.04 2.88 2.81 2kggA12 ASN 50 HB3 0.03 0.11 -0.04 -0.04 2.79 2.86 2kggA12 ASN 50 HD21 0.03 0.05 -0.01 -0.04 7.03 7.06 2kggA12 ASN 50 HD22 0.05 0.05 -0.03 -0.04 7.74 7.76 2kggA12 CYS 51 H -0.05 -0.06 -0.30 -0.55 8.50 7.54 2kggA12 CYS 51 HA -0.03 0.20 0.38 -0.75 4.58 4.38 2kggA12 CYS 51 HB2 -0.15 -0.20 0.11 -0.04 2.97 2.69 2kggA12 CYS 51 HB3 -0.09 0.14 0.03 -0.04 2.97 3.01 2kggA12 ALA 52 H -0.07 0.30 -0.63 -0.55 8.40 7.46 2kggA12 ALA 52 HA -0.06 0.11 0.29 -0.75 4.34 3.92 2kggA12 ALA 52 HB3 -0.07 0.01 -0.03 -0.04 1.41 1.28