============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 4 0.840 2.309 -0.312 -4.625 -99.200 -91.000 TYR 20 0.840 -4.787 -6.379 4.682 -99.200 -91.000 HIS 34 0.900 -5.245 -3.310 -6.374 -99.200 -91.000 TYR 36 0.840 -2.420 -6.486 -9.526 -99.200 -91.000 TYR 41 0.840 -1.820 1.139 -5.884 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6gA12 LYS 1 HA -0.03 -0.11 0.14 -0.75 4.32 3.57 1i6gA12 LYS 1 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.78 1i6gA12 LYS 1 HB3 -0.02 -0.04 -0.04 -0.04 1.79 1.64 1i6gA12 LYS 1 HG2 -0.05 0.09 -0.41 -0.04 1.46 1.05 1i6gA12 LYS 1 HG3 -0.06 -0.02 -0.47 -0.04 1.46 0.87 1i6gA12 LYS 1 HD2 -0.02 -0.04 -0.09 -0.04 1.69 1.50 1i6gA12 LYS 1 HD3 -0.02 -0.06 -0.07 -0.04 1.68 1.48 1i6gA12 LYS 1 HE2 -0.03 0.16 -0.12 -0.04 2.99 2.95 1i6gA12 LYS 1 HE3 -0.03 -0.08 -0.25 -0.04 2.99 2.58 1i6gA12 ASP 2 H -0.04 0.15 0.14 -0.55 8.40 8.10 1i6gA12 ASP 2 HA -0.24 0.13 1.08 -0.75 4.63 4.86 1i6gA12 ASP 2 HB2 0.02 -0.00 0.05 -0.04 2.71 2.74 1i6gA12 ASP 2 HB3 -0.15 0.05 0.19 -0.04 2.70 2.75 1i6gA12 GLY 3 H -0.78 0.47 0.33 -0.55 8.43 7.91 1i6gA12 GLY 3 HA2 -0.08 -0.00 0.28 -0.51 4.01 3.70 1i6gA12 GLY 3 HA3 -0.09 0.17 0.47 -0.51 4.01 4.05 1i6gA12 TYR 4 H 0.25 0.18 0.14 -0.55 8.29 8.31 1i6gA12 TYR 4 HA -0.04 0.25 0.95 -0.75 4.56 4.96 1i6gA12 TYR 4 HB2 0.05 -0.16 0.15 -0.04 3.06 3.06 1i6gA12 TYR 4 HB3 0.05 0.07 0.09 -0.04 2.98 3.14 1i6gA12 TYR 4 HD2 0.13 0.14 -0.05 -0.04 7.15 7.33 1i6gA12 TYR 4 HE2 0.12 0.02 -0.14 -0.04 6.85 6.81 1i6gA12 PRO 5 HA -0.01 0.29 0.55 -0.51 4.44 4.76 1i6gA12 PRO 5 HB2 -0.01 0.09 -0.00 -0.04 2.28 2.31 1i6gA12 PRO 5 HB3 -0.06 0.05 0.06 -0.04 2.02 2.03 1i6gA12 PRO 5 HG2 -0.00 -0.06 0.07 -0.04 2.03 1.99 1i6gA12 PRO 5 HG3 -0.09 0.01 -0.02 -0.04 2.03 1.89 1i6gA12 PRO 5 HD2 0.06 0.22 0.19 -0.04 3.68 4.11 1i6gA12 PRO 5 HD3 -0.14 0.14 0.17 -0.04 3.65 3.78 1i6gA12 VAL 6 H 0.01 0.51 0.24 -0.55 8.24 8.45 1i6gA12 VAL 6 HA 0.04 0.17 0.45 -0.75 4.13 4.02 1i6gA12 VAL 6 HB 0.02 -0.17 -0.23 -0.04 2.12 1.69 1i6gA12 VAL 6 HG13 0.03 0.02 -0.44 -0.04 0.97 0.54 1i6gA12 VAL 6 HG23 0.01 -0.02 -0.22 -0.04 0.95 0.68 1i6gA12 ASP 7 H 0.02 0.12 0.06 -0.55 8.40 8.05 1i6gA12 ASP 7 HA 0.02 0.27 0.80 -0.75 4.63 4.97 1i6gA12 ASP 7 HB2 0.02 -0.07 0.18 -0.04 2.71 2.80 1i6gA12 ASP 7 HB3 0.03 0.17 -0.05 -0.04 2.70 2.81 1i6gA12 SER 8 H 0.02 0.18 0.14 -0.55 8.46 8.25 1i6gA12 SER 8 HA 0.01 0.14 0.35 -0.75 4.49 4.23 1i6gA12 SER 8 HB2 0.01 0.06 0.09 -0.04 3.95 4.07 1i6gA12 SER 8 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 1i6gA12 LYS 9 H 0.01 -0.09 -0.47 -0.55 8.42 7.32 1i6gA12 LYS 9 HA 0.01 0.21 0.68 -0.75 4.32 4.47 1i6gA12 LYS 9 HB2 0.01 0.00 0.02 -0.04 1.87 1.86 1i6gA12 LYS 9 HB3 0.01 -0.12 0.01 -0.04 1.79 1.65 1i6gA12 LYS 9 HG2 0.01 -0.07 -0.04 -0.04 1.46 1.31 1i6gA12 LYS 9 HG3 0.01 0.09 0.12 -0.04 1.46 1.64 1i6gA12 LYS 9 HD2 0.01 0.01 -0.00 -0.04 1.69 1.66 1i6gA12 LYS 9 HD3 0.01 -0.05 0.01 -0.04 1.68 1.60 1i6gA12 LYS 9 HE2 0.00 0.04 0.03 -0.04 2.99 3.03 1i6gA12 LYS 9 HE3 0.00 0.02 0.01 -0.04 2.99 2.99 1i6gA12 GLY 10 H 0.01 0.02 -0.15 -0.55 8.43 7.77 1i6gA12 GLY 10 HA2 0.01 0.10 0.20 -0.51 4.01 3.81 1i6gA12 GLY 10 HA3 0.01 0.24 0.82 -0.51 4.01 4.57 1i6gA12 CYS 11 H 0.01 -0.10 -0.03 -0.55 8.50 7.83 1i6gA12 CYS 11 HA 0.01 0.14 0.63 -0.75 4.58 4.61 1i6gA12 CYS 11 HB2 0.02 -0.04 -0.01 -0.04 2.97 2.90 1i6gA12 CYS 11 HB3 0.01 0.18 -0.10 -0.04 2.97 3.02 1i6gA12 LYS 12 H 0.01 0.08 0.11 -0.55 8.42 8.07 1i6gA12 LYS 12 HA 0.06 0.40 0.43 -0.75 4.32 4.45 1i6gA12 LYS 12 HB2 0.01 -0.04 0.06 -0.04 1.87 1.85 1i6gA12 LYS 12 HB3 0.08 0.05 0.00 -0.04 1.79 1.88 1i6gA12 LYS 12 HG2 0.09 0.02 -0.05 -0.04 1.46 1.48 1i6gA12 LYS 12 HG3 0.03 -0.06 -0.01 -0.04 1.46 1.37 1i6gA12 LYS 12 HD2 -0.08 -0.02 -0.02 -0.04 1.69 1.54 1i6gA12 LYS 12 HD3 -0.06 -0.06 0.02 -0.04 1.68 1.54 1i6gA12 LYS 12 HE2 -0.16 0.00 -0.02 -0.04 2.99 2.78 1i6gA12 LYS 12 HE3 -0.58 0.04 -0.01 -0.04 2.99 2.40 1i6gA12 LEU 13 H 0.07 0.44 0.17 -0.55 8.37 8.50 1i6gA12 LEU 13 HA 0.07 0.06 0.56 -0.75 4.35 4.29 1i6gA12 LEU 13 HB2 0.06 0.10 -0.01 -0.04 1.64 1.75 1i6gA12 LEU 13 HB3 0.07 -0.09 0.18 -0.04 1.64 1.76 1i6gA12 LEU 13 HG 0.21 0.03 -0.15 -0.04 1.64 1.69 1i6gA12 LEU 13 HD13 0.08 0.00 -0.04 -0.04 0.93 0.93 1i6gA12 LEU 13 HD23 0.13 -0.01 -0.06 -0.04 0.89 0.91 1i6gA12 SER 14 H 0.06 0.22 0.17 -0.55 8.46 8.36 1i6gA12 SER 14 HA 0.08 0.13 0.70 -0.75 4.49 4.65 1i6gA12 SER 14 HB2 0.04 -0.11 0.21 -0.04 3.95 4.06 1i6gA12 SER 14 HB3 0.04 0.05 0.11 -0.04 3.93 4.09 1i6gA12 CYS 15 H 0.12 0.28 -0.04 -0.55 8.50 8.30 1i6gA12 CYS 15 HA 0.19 0.18 0.83 -0.75 4.58 5.02 1i6gA12 CYS 15 HB2 0.37 -0.16 0.07 -0.04 2.97 3.22 1i6gA12 CYS 15 HB3 0.34 0.10 -0.11 -0.04 2.97 3.25 1i6gA12 VAL 16 H 0.17 -0.06 0.16 -0.55 8.24 7.97 1i6gA12 VAL 16 HA 0.06 0.18 0.74 -0.75 4.13 4.35 1i6gA12 VAL 16 HB 0.03 0.13 -0.19 -0.04 2.12 2.04 1i6gA12 VAL 16 HG13 0.01 -0.05 0.03 -0.04 0.97 0.92 1i6gA12 VAL 16 HG23 0.02 0.00 -0.08 -0.04 0.95 0.85 1i6gA12 ALA 17 H 0.13 -0.05 0.20 -0.55 8.40 8.14 1i6gA12 ALA 17 HA 0.08 0.27 0.83 -0.75 4.34 4.76 1i6gA12 ALA 17 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 1i6gA12 ASN 18 H 0.09 0.20 0.21 -0.55 8.53 8.48 1i6gA12 ASN 18 HA 0.13 -0.00 0.77 -0.75 4.76 4.91 1i6gA12 ASN 18 HB2 0.08 -0.02 0.26 -0.04 2.88 3.16 1i6gA12 ASN 18 HB3 0.09 0.12 0.10 -0.04 2.79 3.07 1i6gA12 ASN 18 HD21 0.07 -0.00 0.08 -0.04 7.03 7.14 1i6gA12 ASN 18 HD22 0.10 0.10 0.04 -0.04 7.74 7.93 1i6gA12 ASN 19 H 0.08 0.13 0.15 -0.55 8.53 8.35 1i6gA12 ASN 19 HA 0.06 0.11 0.36 -0.75 4.76 4.53 1i6gA12 ASN 19 HB2 0.06 0.09 0.03 -0.04 2.88 3.02 1i6gA12 ASN 19 HB3 0.05 0.07 0.15 -0.04 2.79 3.02 1i6gA12 ASN 19 HD21 0.05 0.08 0.09 -0.04 7.03 7.21 1i6gA12 ASN 19 HD22 0.05 0.03 0.05 -0.04 7.74 7.84 1i6gA12 TYR 20 H 0.19 -0.08 -0.92 -0.55 8.29 6.94 1i6gA12 TYR 20 HA 0.02 0.09 0.38 -0.75 4.56 4.29 1i6gA12 TYR 20 HB2 0.02 -0.00 0.01 -0.04 3.06 3.05 1i6gA12 TYR 20 HB3 0.03 0.04 -0.03 -0.04 2.98 2.98 1i6gA12 TYR 20 HD2 0.02 -0.08 0.03 -0.04 7.15 7.09 1i6gA12 TYR 20 HE2 0.02 0.07 -0.08 -0.04 6.85 6.83 1i6gA12 CYS 21 H -0.02 0.22 -0.09 -0.55 8.50 8.07 1i6gA12 CYS 21 HA -0.45 0.04 0.33 -0.75 4.58 3.74 1i6gA12 CYS 21 HB2 -0.02 0.01 -0.03 -0.04 2.97 2.89 1i6gA12 CYS 21 HB3 -0.11 0.04 -0.27 -0.04 2.97 2.58 1i6gA12 ASP 22 H -0.00 0.45 -0.27 -0.55 8.40 8.03 1i6gA12 ASP 22 HA -0.01 0.02 0.40 -0.75 4.63 4.29 1i6gA12 ASP 22 HB2 0.03 -0.01 0.03 -0.04 2.71 2.72 1i6gA12 ASP 22 HB3 0.02 -0.01 0.09 -0.04 2.70 2.77 1i6gA12 ASN 23 H 0.00 0.40 -0.21 -0.55 8.53 8.17 1i6gA12 ASN 23 HA -0.00 0.05 0.42 -0.75 4.76 4.47 1i6gA12 ASN 23 HB2 0.03 -0.02 0.10 -0.04 2.88 2.95 1i6gA12 ASN 23 HB3 0.04 0.08 0.20 -0.04 2.79 3.08 1i6gA12 ASN 23 HD21 0.07 -0.02 0.00 -0.04 7.03 7.04 1i6gA12 ASN 23 HD22 0.04 -0.00 -0.05 -0.04 7.74 7.69 1i6gA12 GLN 24 H -0.06 0.43 -0.01 -0.55 8.47 8.29 1i6gA12 GLN 24 HA -0.03 -0.02 0.30 -0.75 4.36 3.86 1i6gA12 GLN 24 HB2 -0.20 0.01 0.13 -0.04 2.15 2.05 1i6gA12 GLN 24 HB3 -0.34 -0.05 0.14 -0.04 2.02 1.73 1i6gA12 GLN 24 HG2 -0.20 -0.02 -0.12 -0.04 2.40 2.02 1i6gA12 GLN 24 HG3 -0.08 0.01 -0.14 -0.04 2.39 2.15 1i6gA12 GLN 24 HE21 0.03 0.01 -0.01 -0.04 6.97 6.96 1i6gA12 GLN 24 HE22 0.12 -0.02 -0.02 -0.04 7.69 7.73 1i6gA12 CYS 25 H -0.14 0.57 -0.23 -0.55 8.50 8.15 1i6gA12 CYS 25 HA -0.11 -0.01 0.23 -0.75 4.58 3.94 1i6gA12 CYS 25 HB2 -0.09 0.20 0.07 -0.04 2.97 3.11 1i6gA12 CYS 25 HB3 -0.11 -0.15 -0.19 -0.04 2.97 2.48 1i6gA12 LYS 26 H -0.05 0.46 -0.24 -0.55 8.42 8.03 1i6gA12 LYS 26 HA -0.04 0.14 0.32 -0.75 4.32 3.99 1i6gA12 LYS 26 HB2 -0.02 0.07 0.18 -0.04 1.87 2.05 1i6gA12 LYS 26 HB3 -0.02 0.09 0.22 -0.04 1.79 2.04 1i6gA12 LYS 26 HG2 -0.02 -0.02 -0.15 -0.04 1.46 1.23 1i6gA12 LYS 26 HG3 -0.02 0.04 0.05 -0.04 1.46 1.49 1i6gA12 LYS 26 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1i6gA12 LYS 26 HD3 -0.01 -0.03 0.01 -0.04 1.68 1.62 1i6gA12 LYS 26 HE2 -0.00 -0.05 -0.01 -0.04 2.99 2.88 1i6gA12 LYS 26 HE3 -0.01 0.00 -0.05 -0.04 2.99 2.90 1i6gA12 MET 27 H -0.03 0.51 -0.13 -0.55 8.47 8.28 1i6gA12 MET 27 HA -0.01 -0.06 0.37 -0.75 4.52 4.06 1i6gA12 MET 27 HB2 -0.02 0.27 0.14 -0.04 2.15 2.50 1i6gA12 MET 27 HB3 -0.01 -0.09 0.06 -0.04 2.03 1.96 1i6gA12 MET 27 HG2 -0.00 -0.05 0.04 -0.04 2.63 2.57 1i6gA12 MET 27 HG3 -0.00 0.09 -0.06 -0.04 2.56 2.54 1i6gA12 MET 27 HE3 0.03 -0.00 -0.03 -0.04 2.10 2.05 1i6gA12 LYS 28 H -0.05 0.50 -0.70 -0.55 8.42 7.62 1i6gA12 LYS 28 HA -0.03 0.02 0.62 -0.75 4.32 4.18 1i6gA12 LYS 28 HB2 -0.07 0.11 0.16 -0.04 1.87 2.02 1i6gA12 LYS 28 HB3 -0.06 -0.10 0.15 -0.04 1.79 1.74 1i6gA12 LYS 28 HG2 -0.04 0.05 -0.14 -0.04 1.46 1.28 1i6gA12 LYS 28 HG3 -0.06 -0.10 -0.07 -0.04 1.46 1.19 1i6gA12 LYS 28 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.54 1i6gA12 LYS 28 HD3 -0.03 0.04 0.04 -0.04 1.68 1.68 1i6gA12 LYS 28 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1i6gA12 LYS 28 HE3 -0.02 0.10 -0.34 -0.04 2.99 2.69 1i6gA12 LYS 29 H -0.03 0.37 -0.51 -0.55 8.42 7.70 1i6gA12 LYS 29 HA -0.03 -0.03 0.31 -0.75 4.32 3.82 1i6gA12 LYS 29 HB2 -0.03 -0.08 -0.25 -0.04 1.87 1.47 1i6gA12 LYS 29 HB3 -0.04 0.10 0.10 -0.04 1.79 1.91 1i6gA12 LYS 29 HG2 -0.02 -0.08 0.05 -0.04 1.46 1.37 1i6gA12 LYS 29 HG3 -0.03 0.03 0.10 -0.04 1.46 1.52 1i6gA12 LYS 29 HD2 -0.02 0.05 0.05 -0.04 1.69 1.73 1i6gA12 LYS 29 HD3 -0.02 -0.05 0.01 -0.04 1.68 1.58 1i6gA12 LYS 29 HE2 -0.02 -0.02 0.02 -0.04 2.99 2.93 1i6gA12 LYS 29 HE3 -0.02 0.01 0.01 -0.04 2.99 2.95 1i6gA12 ALA 30 H -0.05 0.27 -0.37 -0.55 8.40 7.70 1i6gA12 ALA 30 HA -0.07 0.25 0.25 -0.75 4.34 4.02 1i6gA12 ALA 30 HB3 -0.10 -0.02 -0.39 -0.04 1.41 0.86 1i6gA12 SER 31 H -0.06 0.31 -0.01 -0.55 8.46 8.16 1i6gA12 SER 31 HA -0.02 0.18 0.88 -0.75 4.49 4.76 1i6gA12 SER 31 HB2 -0.02 -0.04 0.07 -0.04 3.95 3.92 1i6gA12 SER 31 HB3 -0.03 0.07 0.06 -0.04 3.93 3.99 1i6gA12 GLY 32 H -0.05 0.12 0.18 -0.55 8.43 8.14 1i6gA12 GLY 32 HA2 0.02 0.23 0.94 -0.51 4.01 4.69 1i6gA12 GLY 32 HA3 0.04 0.02 0.39 -0.51 4.01 3.95 1i6gA12 GLY 33 H 0.00 0.25 -0.05 -0.55 8.43 8.08 1i6gA12 GLY 33 HA2 -0.10 0.38 1.04 -0.51 4.01 4.82 1i6gA12 GLY 33 HA3 -0.06 0.16 0.07 -0.51 4.01 3.66 1i6gA12 HIS 34 H -0.17 0.86 0.36 -0.55 8.41 8.92 1i6gA12 HIS 34 HA 0.04 -0.02 0.67 -0.75 4.63 4.56 1i6gA12 HIS 34 HB2 0.05 -0.05 0.05 -0.04 3.26 3.27 1i6gA12 HIS 34 HB3 0.03 0.03 -0.51 -0.04 3.20 2.70 1i6gA12 HIS 34 HD2 0.05 0.02 -0.22 -0.04 6.97 6.77 1i6gA12 HIS 34 HE1 -0.40 -0.03 -0.21 -0.04 7.75 7.06 1i6gA12 CYS 35 H 0.23 0.04 0.16 -0.55 8.50 8.37 1i6gA12 CYS 35 HA 0.12 0.14 0.63 -0.75 4.58 4.72 1i6gA12 CYS 35 HB2 0.15 0.13 0.01 -0.04 2.97 3.21 1i6gA12 CYS 35 HB3 0.17 -0.04 -0.26 -0.04 2.97 2.80 1i6gA12 TYR 36 H 0.24 0.70 0.15 -0.55 8.29 8.83 1i6gA12 TYR 36 HA 0.12 0.04 0.61 -0.75 4.56 4.58 1i6gA12 TYR 36 HB2 0.36 0.02 -0.49 -0.04 3.06 2.91 1i6gA12 TYR 36 HB3 0.17 0.04 -0.09 -0.04 2.98 3.06 1i6gA12 TYR 36 HD2 0.09 0.14 -0.00 -0.04 7.15 7.34 1i6gA12 TYR 36 HE2 -0.02 -0.01 -0.00 -0.04 6.85 6.78 1i6gA12 ALA 37 H -0.32 0.17 0.13 -0.55 8.40 7.84 1i6gA12 ALA 37 HA -0.08 0.04 0.35 -0.75 4.34 3.90 1i6gA12 ALA 37 HB3 0.05 0.08 0.05 -0.04 1.41 1.54 1i6gA12 MET 38 H 0.00 0.00 -0.40 -0.55 8.47 7.53 1i6gA12 MET 38 HA 0.04 0.13 0.29 -0.75 4.52 4.21 1i6gA12 MET 38 HB2 -0.01 -0.09 -0.65 -0.04 2.15 1.36 1i6gA12 MET 38 HB3 0.01 0.08 0.21 -0.04 2.03 2.29 1i6gA12 MET 38 HG2 0.01 -0.02 0.06 -0.04 2.63 2.64 1i6gA12 MET 38 HG3 0.02 0.11 0.14 -0.04 2.56 2.79 1i6gA12 MET 38 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 1i6gA12 SER 39 H 0.10 0.47 -0.70 -0.55 8.46 7.78 1i6gA12 SER 39 HA 0.10 0.07 0.89 -0.75 4.49 4.80 1i6gA12 SER 39 HB2 0.15 0.06 0.04 -0.04 3.95 4.15 1i6gA12 SER 39 HB3 0.07 -0.05 -0.03 -0.04 3.93 3.89 1i6gA12 CYS 40 H 0.13 0.60 0.22 -0.55 8.50 8.90 1i6gA12 CYS 40 HA 0.05 -0.07 0.48 -0.75 4.58 4.28 1i6gA12 CYS 40 HB2 0.03 0.09 0.11 -0.04 2.97 3.16 1i6gA12 CYS 40 HB3 -0.00 0.01 0.10 -0.04 2.97 3.04 1i6gA12 TYR 41 H -0.12 0.24 0.28 -0.55 8.29 8.13 1i6gA12 TYR 41 HA -0.37 0.22 0.87 -0.75 4.56 4.53 1i6gA12 TYR 41 HB2 -0.32 0.07 -0.25 -0.04 3.06 2.52 1i6gA12 TYR 41 HB3 -0.84 0.02 0.11 -0.04 2.98 2.22 1i6gA12 TYR 41 HD2 -1.45 -0.01 -0.24 -0.04 7.15 5.41 1i6gA12 TYR 41 HE2 -0.35 -0.05 -0.16 -0.04 6.85 6.25 1i6gA12 CYS 42 H -0.81 0.53 0.33 -0.55 8.50 8.00 1i6gA12 CYS 42 HA -0.24 0.26 0.99 -0.75 4.58 4.84 1i6gA12 CYS 42 HB2 -0.28 0.06 0.06 -0.04 2.97 2.76 1i6gA12 CYS 42 HB3 -0.18 -0.03 -0.10 -0.04 2.97 2.61 1i6gA12 GLU 43 H -0.12 0.27 0.14 -0.55 8.60 8.33 1i6gA12 GLU 43 HA -0.18 0.12 0.96 -0.75 4.29 4.44 1i6gA12 GLU 43 HB2 0.09 0.05 0.04 -0.04 2.09 2.24 1i6gA12 GLU 43 HB3 0.01 -0.12 0.31 -0.04 1.99 2.15 1i6gA12 GLU 43 HG2 0.02 -0.01 -0.03 -0.04 2.34 2.28 1i6gA12 GLU 43 HG3 -0.02 0.08 -0.28 -0.04 2.34 2.09 1i6gA12 GLY 44 H -0.12 0.32 0.15 -0.55 8.43 8.24 1i6gA12 GLY 44 HA2 -0.05 0.04 0.28 -0.51 4.01 3.78 1i6gA12 GLY 44 HA3 -0.05 0.02 0.93 -0.51 4.01 4.40 1i6gA12 LEU 45 H -0.13 -0.14 0.21 -0.55 8.37 7.76 1i6gA12 LEU 45 HA -0.08 0.16 0.23 -0.75 4.35 3.91 1i6gA12 LEU 45 HB2 -0.11 0.10 -0.12 -0.04 1.64 1.47 1i6gA12 LEU 45 HB3 -0.09 -0.04 -0.01 -0.04 1.64 1.46 1i6gA12 LEU 45 HG -0.20 -0.19 -0.07 -0.04 1.64 1.15 1i6gA12 LEU 45 HD13 -0.25 -0.06 -0.11 -0.04 0.93 0.47 1i6gA12 LEU 45 HD23 -0.13 0.01 -0.07 -0.04 0.89 0.66 1i6gA12 PRO 46 HA -0.03 0.14 0.51 -0.51 4.44 4.55 1i6gA12 PRO 46 HB2 -0.02 -0.21 -0.00 -0.04 2.28 2.00 1i6gA12 PRO 46 HB3 -0.03 0.09 0.11 -0.04 2.02 2.15 1i6gA12 PRO 46 HG2 -0.03 -0.11 -0.04 -0.04 2.03 1.81 1i6gA12 PRO 46 HG3 -0.03 0.07 -0.01 -0.04 2.03 2.02 1i6gA12 PRO 46 HD2 -0.06 -0.03 0.17 -0.04 3.68 3.72 1i6gA12 PRO 46 HD3 -0.05 0.49 0.19 -0.04 3.65 4.23 1i6gA12 GLU 47 H -0.02 0.14 0.16 -0.55 8.60 8.33 1i6gA12 GLU 47 HA -0.02 0.15 0.37 -0.75 4.29 4.03 1i6gA12 GLU 47 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1i6gA12 GLU 47 HB3 -0.01 -0.06 0.11 -0.04 1.99 1.99 1i6gA12 GLU 47 HG2 -0.01 0.02 -0.16 -0.04 2.34 2.16 1i6gA12 GLU 47 HG3 -0.01 0.01 0.08 -0.04 2.34 2.38 1i6gA12 ASN 48 H -0.02 -0.02 -0.54 -0.55 8.53 7.41 1i6gA12 ASN 48 HA -0.01 0.22 0.77 -0.75 4.76 4.99 1i6gA12 ASN 48 HB2 -0.01 -0.00 0.11 -0.04 2.88 2.94 1i6gA12 ASN 48 HB3 -0.01 -0.01 -0.05 -0.04 2.79 2.68 1i6gA12 ASN 48 HD21 -0.01 -0.00 -0.07 -0.04 7.03 6.91 1i6gA12 ASN 48 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.62 1i6gA12 ALA 49 H -0.02 0.45 -0.39 -0.55 8.40 7.89 1i6gA12 ALA 49 HA -0.02 0.01 0.42 -0.75 4.34 4.00 1i6gA12 ALA 49 HB3 -0.04 0.04 -0.04 -0.04 1.41 1.33 1i6gA12 LYS 50 H -0.02 0.10 0.09 -0.55 8.42 8.04 1i6gA12 LYS 50 HA -0.00 0.18 0.70 -0.75 4.32 4.44 1i6gA12 LYS 50 HB2 -0.00 0.02 0.08 -0.04 1.87 1.92 1i6gA12 LYS 50 HB3 -0.00 -0.08 0.17 -0.04 1.79 1.84 1i6gA12 LYS 50 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.33 1i6gA12 LYS 50 HG3 0.01 0.02 -0.09 -0.04 1.46 1.36 1i6gA12 LYS 50 HD2 0.00 0.04 -0.03 -0.04 1.69 1.66 1i6gA12 LYS 50 HD3 -0.00 0.05 -0.11 -0.04 1.68 1.58 1i6gA12 LYS 50 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.88 1i6gA12 LYS 50 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.90 1i6gA12 VAL 51 H 0.01 0.30 0.10 -0.55 8.24 8.10 1i6gA12 VAL 51 HA 0.03 0.13 0.90 -0.75 4.13 4.44 1i6gA12 VAL 51 HB 0.04 -0.10 -0.01 -0.04 2.12 2.00 1i6gA12 VAL 51 HG13 -0.05 -0.08 -0.83 -0.04 0.97 -0.03 1i6gA12 VAL 51 HG23 -0.00 0.04 -0.23 -0.04 0.95 0.72 1i6gA12 SER 52 H 0.12 0.33 0.19 -0.55 8.46 8.56 1i6gA12 SER 52 HA 0.04 0.12 0.56 -0.75 4.49 4.47 1i6gA12 SER 52 HB2 0.03 0.02 0.06 -0.04 3.95 4.02 1i6gA12 SER 52 HB3 0.09 0.02 0.12 -0.04 3.93 4.12 1i6gA12 ASP 53 H 0.04 0.11 0.15 -0.55 8.40 8.15 1i6gA12 ASP 53 HA 0.08 0.25 0.85 -0.75 4.63 5.06 1i6gA12 ASP 53 HB2 0.04 0.00 0.16 -0.04 2.71 2.87 1i6gA12 ASP 53 HB3 0.03 0.08 -0.09 -0.04 2.70 2.68 1i6gA12 SER 54 H 0.03 0.13 0.00 -0.55 8.46 8.08 1i6gA12 SER 54 HA 0.03 0.15 0.73 -0.75 4.49 4.65 1i6gA12 SER 54 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 1i6gA12 SER 54 HB3 0.01 0.02 -0.27 -0.04 3.93 3.65 1i6gA12 ALA 55 H -0.01 0.17 0.13 -0.55 8.40 8.15 1i6gA12 ALA 55 HA -0.24 0.08 0.38 -0.75 4.34 3.81 1i6gA12 ALA 55 HB3 -0.02 0.00 0.09 -0.04 1.41 1.44 1i6gA12 THR 56 H -0.05 0.03 -0.31 -0.55 8.28 7.40 1i6gA12 THR 56 HA -0.06 0.20 0.90 -0.75 4.39 4.67 1i6gA12 THR 56 HB -0.03 0.04 -0.08 -0.04 4.32 4.20 1i6gA12 THR 56 HG23 -0.02 -0.03 0.02 -0.04 1.22 1.14 1i6gA12 ASN 57 H -0.04 0.24 0.19 -0.55 8.53 8.38 1i6gA12 ASN 57 HA -0.01 0.17 0.71 -0.75 4.76 4.87 1i6gA12 ASN 57 HB2 -0.01 -0.04 0.09 -0.04 2.88 2.87 1i6gA12 ASN 57 HB3 -0.02 0.07 -0.19 -0.04 2.79 2.61 1i6gA12 ASN 57 HD21 -0.02 0.02 0.03 -0.04 7.03 7.03 1i6gA12 ASN 57 HD22 -0.01 -0.01 -0.07 -0.04 7.74 7.61 1i6gA12 ILE 58 H -0.01 0.16 0.05 -0.55 8.25 7.90 1i6gA12 ILE 58 HA -0.01 0.24 0.84 -0.75 4.18 4.50 1i6gA12 ILE 58 HB -0.00 -0.01 0.16 -0.04 1.89 2.00 1i6gA12 ILE 58 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.43 1i6gA12 ILE 58 HG13 -0.01 -0.08 -0.47 -0.04 1.21 0.61 1i6gA12 ILE 58 HG23 -0.00 0.01 0.08 -0.04 0.93 0.98 1i6gA12 ILE 58 HD13 -0.00 0.00 -0.02 -0.04 0.88 0.82 1i6gA12 CYS 59 H -0.01 0.19 -0.25 -0.55 8.50 7.88 1i6gA12 CYS 59 HA 0.00 0.17 0.85 -0.75 4.58 4.85 1i6gA12 CYS 59 HB2 0.00 -0.01 -0.14 -0.04 2.97 2.78 1i6gA12 CYS 59 HB3 0.00 -0.08 0.02 -0.04 2.97 2.87 1i6gA12 GLY 60 H 0.00 0.12 0.00 -0.55 8.43 8.01 1i6gA12 GLY 60 HA2 0.00 0.02 0.17 -0.51 4.01 3.69 1i6gA12 GLY 60 HA3 0.00 0.21 0.56 -0.51 4.01 4.28