============================================================================= 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 2.617 0.141 -4.511 -99.200 -91.000 TYR 20 0.840 -4.397 -7.193 4.268 -99.200 -91.000 HIS 34 0.900 -5.456 -2.601 -6.557 -99.200 -91.000 TYR 36 0.840 -1.708 -5.194 -9.923 -99.200 -91.000 TYR 41 0.840 -1.125 1.478 -6.354 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1i6gA4 LYS 1 HA -0.04 -0.13 0.14 -0.75 4.32 3.53 1i6gA4 LYS 1 HB2 -0.03 -0.03 0.02 -0.04 1.87 1.79 1i6gA4 LYS 1 HB3 -0.03 -0.08 -0.02 -0.04 1.79 1.63 1i6gA4 LYS 1 HG2 -0.04 -0.11 -0.61 -0.04 1.46 0.66 1i6gA4 LYS 1 HG3 -0.06 -0.03 -0.51 -0.04 1.46 0.81 1i6gA4 LYS 1 HD2 -0.03 0.03 -0.14 -0.04 1.69 1.51 1i6gA4 LYS 1 HD3 -0.02 -0.01 -0.06 -0.04 1.68 1.55 1i6gA4 LYS 1 HE2 -0.05 0.04 -0.27 -0.04 2.99 2.67 1i6gA4 LYS 1 HE3 -0.04 -0.05 -0.29 -0.04 2.99 2.57 1i6gA4 ASP 2 H -0.07 0.09 0.11 -0.55 8.40 7.98 1i6gA4 ASP 2 HA -0.29 0.17 1.05 -0.75 4.63 4.81 1i6gA4 ASP 2 HB2 -0.11 -0.01 0.02 -0.04 2.71 2.56 1i6gA4 ASP 2 HB3 -0.50 0.08 0.19 -0.04 2.70 2.43 1i6gA4 GLY 3 H -0.90 0.42 0.32 -0.55 8.43 7.72 1i6gA4 GLY 3 HA2 -0.13 -0.01 0.30 -0.51 4.01 3.65 1i6gA4 GLY 3 HA3 -0.11 0.20 0.54 -0.51 4.01 4.14 1i6gA4 TYR 4 H 0.28 0.20 0.20 -0.55 8.29 8.42 1i6gA4 TYR 4 HA 0.00 0.37 1.10 -0.75 4.56 5.27 1i6gA4 TYR 4 HB2 0.05 -0.16 0.16 -0.04 3.06 3.07 1i6gA4 TYR 4 HB3 0.05 0.08 0.15 -0.04 2.98 3.23 1i6gA4 TYR 4 HD2 0.13 0.10 -0.14 -0.04 7.15 7.20 1i6gA4 TYR 4 HE2 0.02 0.00 -0.14 -0.04 6.85 6.69 1i6gA4 PRO 5 HA -0.00 0.31 0.53 -0.51 4.44 4.77 1i6gA4 PRO 5 HB2 -0.03 0.06 -0.03 -0.04 2.28 2.24 1i6gA4 PRO 5 HB3 -0.05 0.04 0.03 -0.04 2.02 2.00 1i6gA4 PRO 5 HG2 -0.05 -0.04 0.12 -0.04 2.03 2.01 1i6gA4 PRO 5 HG3 -0.10 -0.02 -0.02 -0.04 2.03 1.86 1i6gA4 PRO 5 HD2 0.04 0.30 0.29 -0.04 3.68 4.27 1i6gA4 PRO 5 HD3 -0.11 0.10 0.12 -0.04 3.65 3.73 1i6gA4 VAL 6 H 0.01 0.55 0.24 -0.55 8.24 8.50 1i6gA4 VAL 6 HA 0.03 0.25 0.67 -0.75 4.13 4.33 1i6gA4 VAL 6 HB 0.02 -0.28 -0.50 -0.04 2.12 1.32 1i6gA4 VAL 6 HG13 0.04 -0.02 -0.58 -0.04 0.97 0.37 1i6gA4 VAL 6 HG23 0.02 0.00 -0.31 -0.04 0.95 0.62 1i6gA4 ASP 7 H 0.02 0.36 0.17 -0.55 8.40 8.40 1i6gA4 ASP 7 HA 0.02 0.20 0.57 -0.75 4.63 4.66 1i6gA4 ASP 7 HB2 0.02 -0.07 0.20 -0.04 2.71 2.81 1i6gA4 ASP 7 HB3 0.02 0.12 0.11 -0.04 2.70 2.91 1i6gA4 SER 8 H 0.01 0.16 0.15 -0.55 8.46 8.23 1i6gA4 SER 8 HA 0.01 0.12 0.31 -0.75 4.49 4.17 1i6gA4 SER 8 HB2 0.01 0.05 0.11 -0.04 3.95 4.08 1i6gA4 SER 8 HB3 0.01 -0.02 0.17 -0.04 3.93 4.05 1i6gA4 LYS 9 H 0.01 -0.14 -0.71 -0.55 8.42 7.03 1i6gA4 LYS 9 HA 0.01 0.16 0.60 -0.75 4.32 4.34 1i6gA4 LYS 9 HB2 0.01 -0.02 0.03 -0.04 1.87 1.85 1i6gA4 LYS 9 HB3 0.01 -0.14 0.05 -0.04 1.79 1.67 1i6gA4 LYS 9 HG2 0.01 0.05 -0.05 -0.04 1.46 1.42 1i6gA4 LYS 9 HG3 0.01 0.02 0.01 -0.04 1.46 1.45 1i6gA4 LYS 9 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.63 1i6gA4 LYS 9 HD3 0.01 -0.01 -0.08 -0.04 1.68 1.56 1i6gA4 LYS 9 HE2 0.00 -0.01 -0.07 -0.04 2.99 2.88 1i6gA4 LYS 9 HE3 0.00 -0.00 -0.03 -0.04 2.99 2.92 1i6gA4 GLY 10 H 0.01 -0.03 -0.04 -0.55 8.43 7.82 1i6gA4 GLY 10 HA2 0.01 0.09 0.14 -0.51 4.01 3.74 1i6gA4 GLY 10 HA3 0.01 0.22 0.81 -0.51 4.01 4.54 1i6gA4 CYS 11 H 0.01 -0.13 0.10 -0.55 8.50 7.94 1i6gA4 CYS 11 HA 0.01 0.10 0.66 -0.75 4.58 4.58 1i6gA4 CYS 11 HB2 0.01 -0.11 0.20 -0.04 2.97 3.03 1i6gA4 CYS 11 HB3 0.01 0.11 0.10 -0.04 2.97 3.14 1i6gA4 LYS 12 H 0.00 0.08 0.15 -0.55 8.42 8.10 1i6gA4 LYS 12 HA 0.05 0.19 0.21 -0.75 4.32 4.01 1i6gA4 LYS 12 HB2 -0.02 -0.02 0.07 -0.04 1.87 1.85 1i6gA4 LYS 12 HB3 0.02 0.01 0.05 -0.04 1.79 1.82 1i6gA4 LYS 12 HG2 0.05 0.02 0.01 -0.04 1.46 1.50 1i6gA4 LYS 12 HG3 -0.01 -0.04 0.10 -0.04 1.46 1.47 1i6gA4 LYS 12 HD2 -0.19 -0.00 0.02 -0.04 1.69 1.48 1i6gA4 LYS 12 HD3 -0.13 0.03 0.06 -0.04 1.68 1.59 1i6gA4 LYS 12 HE2 -0.18 0.01 0.00 -0.04 2.99 2.77 1i6gA4 LYS 12 HE3 -1.11 -0.04 -0.01 -0.04 2.99 1.78 1i6gA4 LEU 13 H 0.05 0.28 0.25 -0.55 8.37 8.41 1i6gA4 LEU 13 HA 0.04 0.09 0.83 -0.75 4.35 4.55 1i6gA4 LEU 13 HB2 0.01 0.10 -0.00 -0.04 1.64 1.71 1i6gA4 LEU 13 HB3 -0.03 -0.11 0.22 -0.04 1.64 1.68 1i6gA4 LEU 13 HG 0.04 0.14 -0.18 -0.04 1.64 1.59 1i6gA4 LEU 13 HD13 0.08 -0.02 0.02 -0.04 0.93 0.96 1i6gA4 LEU 13 HD23 -0.08 -0.02 -0.06 -0.04 0.89 0.68 1i6gA4 SER 14 H 0.05 0.13 0.17 -0.55 8.46 8.26 1i6gA4 SER 14 HA 0.05 0.43 0.62 -0.75 4.49 4.83 1i6gA4 SER 14 HB2 0.06 -0.07 0.09 -0.04 3.95 3.99 1i6gA4 SER 14 HB3 0.04 0.05 0.15 -0.04 3.93 4.14 1i6gA4 CYS 15 H 0.07 0.36 -0.02 -0.55 8.50 8.36 1i6gA4 CYS 15 HA 0.27 0.16 0.67 -0.75 4.58 4.92 1i6gA4 CYS 15 HB2 0.14 -0.18 0.03 -0.04 2.97 2.93 1i6gA4 CYS 15 HB3 -0.03 0.16 -0.35 -0.04 2.97 2.71 1i6gA4 VAL 16 H 0.20 -0.01 0.14 -0.55 8.24 8.03 1i6gA4 VAL 16 HA 0.06 0.14 0.59 -0.75 4.13 4.16 1i6gA4 VAL 16 HB 0.05 0.17 -0.16 -0.04 2.12 2.14 1i6gA4 VAL 16 HG13 0.07 -0.02 -0.06 -0.04 0.97 0.92 1i6gA4 VAL 16 HG23 0.03 -0.00 -0.08 -0.04 0.95 0.85 1i6gA4 ALA 17 H 0.16 0.01 0.21 -0.55 8.40 8.23 1i6gA4 ALA 17 HA 0.07 0.28 0.92 -0.75 4.34 4.85 1i6gA4 ALA 17 HB3 0.08 0.01 0.08 -0.04 1.41 1.54 1i6gA4 ASN 18 H 0.08 0.25 0.23 -0.55 8.53 8.54 1i6gA4 ASN 18 HA 0.14 -0.11 0.65 -0.75 4.76 4.68 1i6gA4 ASN 18 HB2 0.08 0.00 0.25 -0.04 2.88 3.17 1i6gA4 ASN 18 HB3 0.10 0.14 0.10 -0.04 2.79 3.09 1i6gA4 ASN 18 HD21 0.06 0.04 0.07 -0.04 7.03 7.15 1i6gA4 ASN 18 HD22 0.05 0.08 0.05 -0.04 7.74 7.88 1i6gA4 ASN 19 H 0.08 0.09 0.04 -0.55 8.53 8.21 1i6gA4 ASN 19 HA 0.07 0.12 0.35 -0.75 4.76 4.54 1i6gA4 ASN 19 HB2 0.05 0.09 0.05 -0.04 2.88 3.03 1i6gA4 ASN 19 HB3 0.05 0.02 0.14 -0.04 2.79 2.96 1i6gA4 ASN 19 HD21 0.03 0.07 -0.08 -0.04 7.03 7.01 1i6gA4 ASN 19 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 1i6gA4 TYR 20 H 0.20 -0.02 -0.69 -0.55 8.29 7.24 1i6gA4 TYR 20 HA 0.02 0.08 0.33 -0.75 4.56 4.23 1i6gA4 TYR 20 HB2 0.02 -0.07 0.06 -0.04 3.06 3.04 1i6gA4 TYR 20 HB3 0.03 0.10 0.09 -0.04 2.98 3.17 1i6gA4 TYR 20 HD2 0.02 -0.13 0.09 -0.04 7.15 7.09 1i6gA4 TYR 20 HE2 0.02 0.11 0.01 -0.04 6.85 6.95 1i6gA4 CYS 21 H 0.06 0.18 -0.17 -0.55 8.50 8.02 1i6gA4 CYS 21 HA -0.22 0.03 0.32 -0.75 4.58 3.96 1i6gA4 CYS 21 HB2 0.01 0.01 -0.24 -0.04 2.97 2.71 1i6gA4 CYS 21 HB3 -0.11 -0.08 -0.29 -0.04 2.97 2.44 1i6gA4 ASP 22 H 0.05 0.59 -0.16 -0.55 8.40 8.32 1i6gA4 ASP 22 HA 0.02 -0.04 0.39 -0.75 4.63 4.24 1i6gA4 ASP 22 HB2 0.06 0.05 0.09 -0.04 2.71 2.87 1i6gA4 ASP 22 HB3 0.06 0.03 0.12 -0.04 2.70 2.86 1i6gA4 ASN 23 H 0.06 0.40 -0.39 -0.55 8.53 8.05 1i6gA4 ASN 23 HA 0.02 0.05 0.48 -0.75 4.76 4.56 1i6gA4 ASN 23 HB2 0.06 0.00 0.11 -0.04 2.88 3.01 1i6gA4 ASN 23 HB3 0.10 0.01 0.18 -0.04 2.79 3.04 1i6gA4 ASN 23 HD21 0.03 -0.02 0.00 -0.04 7.03 7.01 1i6gA4 ASN 23 HD22 0.03 -0.00 -0.01 -0.04 7.74 7.71 1i6gA4 GLN 24 H 0.06 0.43 0.07 -0.55 8.47 8.48 1i6gA4 GLN 24 HA 0.02 -0.00 0.34 -0.75 4.36 3.96 1i6gA4 GLN 24 HB2 0.01 0.07 0.16 -0.04 2.15 2.34 1i6gA4 GLN 24 HB3 -0.13 -0.09 0.13 -0.04 2.02 1.89 1i6gA4 GLN 24 HG2 -0.09 -0.02 -0.04 -0.04 2.40 2.20 1i6gA4 GLN 24 HG3 -0.06 0.02 -0.15 -0.04 2.39 2.16 1i6gA4 GLN 24 HE21 0.18 0.00 0.02 -0.04 6.97 7.13 1i6gA4 GLN 24 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.72 1i6gA4 CYS 25 H -0.07 0.58 -0.10 -0.55 8.50 8.36 1i6gA4 CYS 25 HA -0.09 -0.00 0.22 -0.75 4.58 3.95 1i6gA4 CYS 25 HB2 -0.07 0.15 -0.10 -0.04 2.97 2.91 1i6gA4 CYS 25 HB3 -0.11 -0.14 -0.24 -0.04 2.97 2.44 1i6gA4 LYS 26 H -0.03 0.43 -0.33 -0.55 8.42 7.94 1i6gA4 LYS 26 HA -0.03 0.13 0.37 -0.75 4.32 4.04 1i6gA4 LYS 26 HB2 -0.01 0.25 0.27 -0.04 1.87 2.34 1i6gA4 LYS 26 HB3 -0.00 0.05 0.23 -0.04 1.79 2.03 1i6gA4 LYS 26 HG2 0.00 -0.08 0.03 -0.04 1.46 1.37 1i6gA4 LYS 26 HG3 -0.01 -0.04 -0.07 -0.04 1.46 1.30 1i6gA4 LYS 26 HD2 -0.01 0.12 0.12 -0.04 1.69 1.87 1i6gA4 LYS 26 HD3 -0.00 -0.09 0.07 -0.04 1.68 1.62 1i6gA4 LYS 26 HE2 -0.01 -0.08 0.03 -0.04 2.99 2.89 1i6gA4 LYS 26 HE3 -0.02 -0.05 0.13 -0.04 2.99 3.01 1i6gA4 MET 27 H -0.01 0.68 -0.16 -0.55 8.47 8.43 1i6gA4 MET 27 HA -0.01 -0.04 0.39 -0.75 4.52 4.11 1i6gA4 MET 27 HB2 -0.00 0.26 0.19 -0.04 2.15 2.56 1i6gA4 MET 27 HB3 -0.00 -0.09 0.04 -0.04 2.03 1.94 1i6gA4 MET 27 HG2 0.01 -0.05 0.04 -0.04 2.63 2.58 1i6gA4 MET 27 HG3 0.01 0.01 -0.12 -0.04 2.56 2.42 1i6gA4 MET 27 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1i6gA4 LYS 28 H -0.03 0.47 -0.34 -0.55 8.42 7.97 1i6gA4 LYS 28 HA -0.02 0.03 0.52 -0.75 4.32 4.09 1i6gA4 LYS 28 HB2 -0.05 0.10 0.07 -0.04 1.87 1.95 1i6gA4 LYS 28 HB3 -0.05 -0.07 0.10 -0.04 1.79 1.72 1i6gA4 LYS 28 HG2 -0.02 -0.01 -0.10 -0.04 1.46 1.29 1i6gA4 LYS 28 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.30 1i6gA4 LYS 28 HD2 -0.04 -0.03 -0.02 -0.04 1.69 1.56 1i6gA4 LYS 28 HD3 -0.03 -0.01 0.04 -0.04 1.68 1.64 1i6gA4 LYS 28 HE2 -0.01 0.01 0.00 -0.04 2.99 2.95 1i6gA4 LYS 28 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1i6gA4 LYS 29 H -0.03 0.52 -0.71 -0.55 8.42 7.65 1i6gA4 LYS 29 HA -0.03 -0.01 0.29 -0.75 4.32 3.82 1i6gA4 LYS 29 HB2 -0.02 -0.09 -0.41 -0.04 1.87 1.30 1i6gA4 LYS 29 HB3 -0.03 0.16 0.36 -0.04 1.79 2.24 1i6gA4 LYS 29 HG2 -0.03 0.03 0.12 -0.04 1.46 1.54 1i6gA4 LYS 29 HG3 -0.02 -0.03 0.06 -0.04 1.46 1.42 1i6gA4 LYS 29 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1i6gA4 LYS 29 HD3 -0.02 -0.02 0.03 -0.04 1.68 1.62 1i6gA4 LYS 29 HE2 -0.01 -0.00 0.01 -0.04 2.99 2.94 1i6gA4 LYS 29 HE3 -0.01 -0.06 0.01 -0.04 2.99 2.89 1i6gA4 ALA 30 H -0.05 0.28 -0.13 -0.55 8.40 7.96 1i6gA4 ALA 30 HA -0.07 0.18 0.36 -0.75 4.34 4.05 1i6gA4 ALA 30 HB3 -0.10 -0.09 -0.44 -0.04 1.41 0.73 1i6gA4 SER 31 H -0.07 0.57 0.15 -0.55 8.46 8.57 1i6gA4 SER 31 HA -0.02 0.20 0.91 -0.75 4.49 4.83 1i6gA4 SER 31 HB2 -0.03 0.05 -0.04 -0.04 3.95 3.90 1i6gA4 SER 31 HB3 -0.03 0.05 0.18 -0.04 3.93 4.10 1i6gA4 GLY 32 H -0.05 0.19 0.27 -0.55 8.43 8.29 1i6gA4 GLY 32 HA2 0.06 0.22 0.88 -0.51 4.01 4.66 1i6gA4 GLY 32 HA3 0.06 0.02 0.39 -0.51 4.01 3.97 1i6gA4 GLY 33 H 0.02 0.33 -0.10 -0.55 8.43 8.13 1i6gA4 GLY 33 HA2 -0.19 0.33 0.87 -0.51 4.01 4.52 1i6gA4 GLY 33 HA3 -0.06 0.06 -0.09 -0.51 4.01 3.41 1i6gA4 HIS 34 H -0.44 0.62 0.28 -0.55 8.41 8.33 1i6gA4 HIS 34 HA 0.06 0.05 0.75 -0.75 4.63 4.73 1i6gA4 HIS 34 HB2 0.12 -0.05 0.06 -0.04 3.26 3.35 1i6gA4 HIS 34 HB3 0.08 0.09 -0.30 -0.04 3.20 3.02 1i6gA4 HIS 34 HD2 0.38 -0.01 -0.65 -0.04 6.97 6.65 1i6gA4 HIS 34 HE1 0.14 -0.01 -0.10 -0.04 7.75 7.74 1i6gA4 CYS 35 H 0.22 0.06 0.05 -0.55 8.50 8.28 1i6gA4 CYS 35 HA 0.13 0.18 0.63 -0.75 4.58 4.77 1i6gA4 CYS 35 HB2 0.11 0.12 -0.22 -0.04 2.97 2.94 1i6gA4 CYS 35 HB3 0.11 0.01 -0.25 -0.04 2.97 2.80 1i6gA4 TYR 36 H 0.27 0.93 0.30 -0.55 8.29 9.24 1i6gA4 TYR 36 HA 0.11 0.10 0.83 -0.75 4.56 4.84 1i6gA4 TYR 36 HB2 0.35 0.00 -0.24 -0.04 3.06 3.13 1i6gA4 TYR 36 HB3 0.15 0.04 -0.07 -0.04 2.98 3.06 1i6gA4 TYR 36 HD2 0.04 0.00 -0.13 -0.04 7.15 7.02 1i6gA4 TYR 36 HE2 -0.07 -0.00 -0.02 -0.04 6.85 6.72 1i6gA4 ALA 37 H -0.13 0.17 0.12 -0.55 8.40 8.02 1i6gA4 ALA 37 HA 0.01 0.04 0.33 -0.75 4.34 3.97 1i6gA4 ALA 37 HB3 0.09 0.05 -0.09 -0.04 1.41 1.42 1i6gA4 MET 38 H 0.01 0.03 -0.35 -0.55 8.47 7.61 1i6gA4 MET 38 HA 0.03 0.06 0.24 -0.75 4.52 4.10 1i6gA4 MET 38 HB2 0.01 0.31 0.07 -0.04 2.15 2.50 1i6gA4 MET 38 HB3 0.02 -0.04 0.17 -0.04 2.03 2.14 1i6gA4 MET 38 HG2 -0.00 -0.15 -0.22 -0.04 2.63 2.21 1i6gA4 MET 38 HG3 -0.00 0.05 -0.26 -0.04 2.56 2.31 1i6gA4 MET 38 HE3 0.00 0.01 0.00 -0.04 2.10 2.07 1i6gA4 SER 39 H 0.10 0.55 -0.69 -0.55 8.46 7.88 1i6gA4 SER 39 HA 0.06 0.22 0.84 -0.75 4.49 4.86 1i6gA4 SER 39 HB2 0.03 0.10 0.01 -0.04 3.95 4.06 1i6gA4 SER 39 HB3 0.08 -0.02 -0.02 -0.04 3.93 3.93 1i6gA4 CYS 40 H 0.08 0.46 0.24 -0.55 8.50 8.73 1i6gA4 CYS 40 HA 0.02 0.03 0.65 -0.75 4.58 4.52 1i6gA4 CYS 40 HB2 -0.15 0.07 0.07 -0.04 2.97 2.92 1i6gA4 CYS 40 HB3 -0.05 0.02 0.19 -0.04 2.97 3.09 1i6gA4 TYR 41 H -0.10 0.53 0.39 -0.55 8.29 8.56 1i6gA4 TYR 41 HA -0.43 0.32 0.98 -0.75 4.56 4.68 1i6gA4 TYR 41 HB2 -0.09 0.01 -0.16 -0.04 3.06 2.77 1i6gA4 TYR 41 HB3 -0.58 -0.06 0.12 -0.04 2.98 2.42 1i6gA4 TYR 41 HD2 -1.31 -0.00 -0.21 -0.04 7.15 5.58 1i6gA4 TYR 41 HE2 -0.42 -0.03 -0.11 -0.04 6.85 6.26 1i6gA4 CYS 42 H -0.62 0.62 0.34 -0.55 8.50 8.29 1i6gA4 CYS 42 HA -0.31 0.32 0.89 -0.75 4.58 4.73 1i6gA4 CYS 42 HB2 -0.26 0.06 -0.00 -0.04 2.97 2.73 1i6gA4 CYS 42 HB3 -0.18 -0.04 -0.13 -0.04 2.97 2.57 1i6gA4 GLU 43 H -0.19 0.08 0.07 -0.55 8.60 8.02 1i6gA4 GLU 43 HA -0.27 0.17 0.96 -0.75 4.29 4.40 1i6gA4 GLU 43 HB2 -0.09 0.10 0.05 -0.04 2.09 2.11 1i6gA4 GLU 43 HB3 -0.05 -0.20 0.29 -0.04 1.99 1.98 1i6gA4 GLU 43 HG2 -0.06 0.08 -0.15 -0.04 2.34 2.17 1i6gA4 GLU 43 HG3 -0.06 0.02 0.00 -0.04 2.34 2.26 1i6gA4 GLY 44 H -0.14 0.41 0.06 -0.55 8.43 8.22 1i6gA4 GLY 44 HA2 -0.06 0.01 0.29 -0.51 4.01 3.74 1i6gA4 GLY 44 HA3 -0.07 0.04 0.89 -0.51 4.01 4.37 1i6gA4 LEU 45 H -0.14 -0.20 0.07 -0.55 8.37 7.56 1i6gA4 LEU 45 HA -0.07 0.14 0.23 -0.75 4.35 3.88 1i6gA4 LEU 45 HB2 -0.13 0.15 -0.04 -0.04 1.64 1.58 1i6gA4 LEU 45 HB3 -0.08 -0.02 -0.10 -0.04 1.64 1.40 1i6gA4 LEU 45 HG -0.15 -0.18 -0.18 -0.04 1.64 1.08 1i6gA4 LEU 45 HD13 -0.18 -0.05 -0.23 -0.04 0.93 0.44 1i6gA4 LEU 45 HD23 -0.08 0.04 -0.10 -0.04 0.89 0.71 1i6gA4 PRO 46 HA -0.03 0.15 0.50 -0.51 4.44 4.55 1i6gA4 PRO 46 HB2 -0.02 -0.20 0.00 -0.04 2.28 2.02 1i6gA4 PRO 46 HB3 -0.02 0.09 0.12 -0.04 2.02 2.17 1i6gA4 PRO 46 HG2 -0.03 -0.09 -0.08 -0.04 2.03 1.78 1i6gA4 PRO 46 HG3 -0.03 0.09 0.04 -0.04 2.03 2.09 1i6gA4 PRO 46 HD2 -0.05 -0.04 0.19 -0.04 3.68 3.74 1i6gA4 PRO 46 HD3 -0.04 0.41 0.23 -0.04 3.65 4.21 1i6gA4 GLU 47 H -0.02 0.14 0.16 -0.55 8.60 8.34 1i6gA4 GLU 47 HA -0.02 0.13 0.35 -0.75 4.29 3.99 1i6gA4 GLU 47 HB2 -0.01 0.04 0.15 -0.04 2.09 2.23 1i6gA4 GLU 47 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 1i6gA4 GLU 47 HG2 -0.01 -0.04 -0.00 -0.04 2.34 2.25 1i6gA4 GLU 47 HG3 -0.01 0.04 0.12 -0.04 2.34 2.45 1i6gA4 ASN 48 H -0.02 -0.04 -0.71 -0.55 8.53 7.22 1i6gA4 ASN 48 HA -0.01 0.21 0.76 -0.75 4.76 4.96 1i6gA4 ASN 48 HB2 -0.01 -0.00 0.11 -0.04 2.88 2.94 1i6gA4 ASN 48 HB3 -0.01 -0.03 -0.07 -0.04 2.79 2.64 1i6gA4 ASN 48 HD21 -0.01 0.02 -0.27 -0.04 7.03 6.73 1i6gA4 ASN 48 HD22 -0.01 0.00 -0.12 -0.04 7.74 7.57 1i6gA4 ALA 49 H -0.02 0.55 -0.35 -0.55 8.40 8.03 1i6gA4 ALA 49 HA -0.02 0.01 0.39 -0.75 4.34 3.97 1i6gA4 ALA 49 HB3 -0.04 0.09 -0.06 -0.04 1.41 1.35 1i6gA4 LYS 50 H -0.02 0.11 0.05 -0.55 8.42 8.01 1i6gA4 LYS 50 HA -0.00 0.16 0.56 -0.75 4.32 4.28 1i6gA4 LYS 50 HB2 -0.00 0.02 0.08 -0.04 1.87 1.92 1i6gA4 LYS 50 HB3 -0.01 -0.04 0.22 -0.04 1.79 1.92 1i6gA4 LYS 50 HG2 0.00 0.03 -0.09 -0.04 1.46 1.37 1i6gA4 LYS 50 HG3 0.01 0.04 -0.11 -0.04 1.46 1.36 1i6gA4 LYS 50 HD2 0.00 0.02 -0.06 -0.04 1.69 1.61 1i6gA4 LYS 50 HD3 0.00 -0.04 -0.05 -0.04 1.68 1.55 1i6gA4 LYS 50 HE2 0.00 -0.07 -0.12 -0.04 2.99 2.76 1i6gA4 LYS 50 HE3 0.01 0.10 -0.24 -0.04 2.99 2.81 1i6gA4 VAL 51 H 0.01 0.42 0.02 -0.55 8.24 8.13 1i6gA4 VAL 51 HA 0.04 0.19 0.91 -0.75 4.13 4.51 1i6gA4 VAL 51 HB 0.03 -0.15 -0.12 -0.04 2.12 1.83 1i6gA4 VAL 51 HG13 -0.05 0.03 -0.70 -0.04 0.97 0.20 1i6gA4 VAL 51 HG23 -0.01 0.02 -0.29 -0.04 0.95 0.64 1i6gA4 SER 52 H 0.15 0.37 0.24 -0.55 8.46 8.67 1i6gA4 SER 52 HA 0.05 0.14 0.65 -0.75 4.49 4.58 1i6gA4 SER 52 HB2 0.05 0.07 0.07 -0.04 3.95 4.09 1i6gA4 SER 52 HB3 0.13 -0.04 0.13 -0.04 3.93 4.11 1i6gA4 ASP 53 H 0.05 0.17 0.16 -0.55 8.40 8.22 1i6gA4 ASP 53 HA 0.09 0.23 0.75 -0.75 4.63 4.94 1i6gA4 ASP 53 HB2 0.04 0.00 0.15 -0.04 2.71 2.86 1i6gA4 ASP 53 HB3 0.04 0.09 0.02 -0.04 2.70 2.81 1i6gA4 SER 54 H 0.05 0.10 -0.22 -0.55 8.46 7.84 1i6gA4 SER 54 HA 0.03 0.16 0.72 -0.75 4.49 4.64 1i6gA4 SER 54 HB2 0.00 -0.01 -0.01 -0.04 3.95 3.90 1i6gA4 SER 54 HB3 0.02 0.11 -0.29 -0.04 3.93 3.72 1i6gA4 ALA 55 H -0.00 0.22 0.06 -0.55 8.40 8.13 1i6gA4 ALA 55 HA -0.25 0.08 0.36 -0.75 4.34 3.77 1i6gA4 ALA 55 HB3 -0.07 0.02 0.07 -0.04 1.41 1.39 1i6gA4 THR 56 H -0.03 -0.04 -0.76 -0.55 8.28 6.90 1i6gA4 THR 56 HA -0.04 0.19 0.64 -0.75 4.39 4.43 1i6gA4 THR 56 HB -0.01 0.01 0.18 -0.04 4.32 4.46 1i6gA4 THR 56 HG23 -0.02 0.02 -0.02 -0.04 1.22 1.16 1i6gA4 ASN 57 H -0.06 0.31 -0.39 -0.55 8.53 7.84 1i6gA4 ASN 57 HA -0.02 0.09 0.69 -0.75 4.76 4.77 1i6gA4 ASN 57 HB2 -0.02 -0.00 0.04 -0.04 2.88 2.86 1i6gA4 ASN 57 HB3 -0.03 0.12 0.08 -0.04 2.79 2.91 1i6gA4 ASN 57 HD21 -0.02 -0.00 0.06 -0.04 7.03 7.03 1i6gA4 ASN 57 HD22 -0.04 0.01 0.09 -0.04 7.74 7.76 1i6gA4 ILE 58 H -0.01 0.22 0.06 -0.55 8.25 7.96 1i6gA4 ILE 58 HA -0.01 0.19 0.85 -0.75 4.18 4.46 1i6gA4 ILE 58 HB -0.01 0.02 0.15 -0.04 1.89 2.02 1i6gA4 ILE 58 HG12 -0.01 -0.01 -0.09 -0.04 1.49 1.34 1i6gA4 ILE 58 HG13 -0.02 0.14 -0.53 -0.04 1.21 0.77 1i6gA4 ILE 58 HG23 -0.01 -0.02 -0.07 -0.04 0.93 0.79 1i6gA4 ILE 58 HD13 -0.01 0.04 -0.18 -0.04 0.88 0.69 1i6gA4 CYS 59 H -0.01 0.24 -0.11 -0.55 8.50 8.07 1i6gA4 CYS 59 HA -0.00 0.19 0.83 -0.75 4.58 4.85 1i6gA4 CYS 59 HB2 0.00 0.04 -0.00 -0.04 2.97 2.97 1i6gA4 CYS 59 HB3 -0.00 0.03 -0.11 -0.04 2.97 2.84 1i6gA4 GLY 60 H -0.00 0.24 -0.11 -0.55 8.43 8.01 1i6gA4 GLY 60 HA2 0.00 0.06 0.13 -0.51 4.01 3.69 1i6gA4 GLY 60 HA3 0.00 0.16 0.39 -0.51 4.01 4.05