============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 4 rings ring int. center anis. iso. PHE 13 1.000 24.726 6.635 0.748 -99.200 -91.000 HIS 15 0.900 22.564 9.650 7.200 -99.200 -91.000 TYR 29 0.840 31.569 5.749 -5.207 -99.200 -91.000 TYR 44 0.840 35.543 -1.744 -14.752 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kl6B1 LYS -1 HA -0.00 -0.01 0.16 -0.75 4.32 3.71 3kl6B1 LYS -1 HB2 0.00 0.01 -0.02 -0.04 1.87 1.82 3kl6B1 LYS -1 HB3 0.00 0.01 -0.03 -0.04 1.79 1.73 3kl6B1 LYS -1 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 3kl6B1 LYS -1 HG3 0.00 -0.00 0.02 -0.04 1.46 1.44 3kl6B1 LYS -1 HD2 0.00 0.01 -0.02 -0.04 1.69 1.64 3kl6B1 LYS -1 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 3kl6B1 LYS -1 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3kl6B1 LYS -1 HE3 0.00 -0.00 0.00 -0.04 2.99 2.95 3kl6B1 LEU 0 H 0.00 0.24 0.04 -0.55 8.37 8.11 3kl6B1 LEU 0 HA 0.00 0.09 0.22 -0.75 4.35 3.91 3kl6B1 LEU 0 HB2 0.01 -0.03 -0.02 -0.04 1.64 1.56 3kl6B1 LEU 0 HB3 0.01 0.04 -0.07 -0.04 1.64 1.57 3kl6B1 LEU 0 HG 0.01 -0.00 -0.03 -0.04 1.64 1.58 3kl6B1 LEU 0 HD13 0.01 0.00 -0.31 -0.04 0.93 0.59 3kl6B1 LEU 0 HD23 0.01 0.02 -0.03 -0.04 0.89 0.84 3kl6B1 CYS 1 H -0.00 0.11 -0.29 -0.55 8.50 7.77 3kl6B1 CYS 1 HA -0.01 0.17 0.57 -0.75 4.58 4.56 3kl6B1 CYS 1 HB2 -0.03 0.00 -0.12 -0.04 2.97 2.78 3kl6B1 CYS 1 HB3 -0.04 0.03 -0.04 -0.04 2.97 2.88 3kl6B1 SER 2 H -0.01 0.42 -0.41 -0.55 8.46 7.92 3kl6B1 SER 2 HA -0.01 0.07 0.32 -0.75 4.49 4.12 3kl6B1 SER 2 HB2 -0.00 0.17 0.04 -0.04 3.95 4.11 3kl6B1 SER 2 HB3 -0.01 -0.03 0.07 -0.04 3.93 3.92 3kl6B1 LEU 3 H -0.01 0.25 -0.36 -0.55 8.37 7.71 3kl6B1 LEU 3 HA -0.01 0.15 0.90 -0.75 4.35 4.63 3kl6B1 LEU 3 HB2 -0.00 0.04 0.04 -0.04 1.64 1.67 3kl6B1 LEU 3 HB3 -0.00 0.02 -0.05 -0.04 1.64 1.56 3kl6B1 LEU 3 HG -0.00 -0.01 0.00 -0.04 1.64 1.59 3kl6B1 LEU 3 HD13 -0.00 0.02 -0.12 -0.04 0.93 0.78 3kl6B1 LEU 3 HD23 -0.00 0.00 -0.04 -0.04 0.89 0.81 3kl6B1 ASP 4 H -0.01 0.21 0.09 -0.55 8.40 8.14 3kl6B1 ASP 4 HA -0.01 0.07 0.30 -0.75 4.63 4.24 3kl6B1 ASP 4 HB2 -0.01 0.13 -0.04 -0.04 2.71 2.75 3kl6B1 ASP 4 HB3 -0.01 0.03 0.16 -0.04 2.70 2.84 3kl6B1 ASN 5 H -0.01 0.12 -0.49 -0.55 8.53 7.61 3kl6B1 ASN 5 HA -0.01 0.20 0.27 -0.75 4.76 4.46 3kl6B1 ASN 5 HB2 -0.01 -0.08 -0.15 -0.04 2.88 2.60 3kl6B1 ASN 5 HB3 -0.01 0.18 -0.02 -0.04 2.79 2.89 3kl6B1 ASN 5 HD21 -0.01 0.45 -0.07 -0.04 7.03 7.36 3kl6B1 ASN 5 HD22 -0.02 0.39 -0.07 -0.04 7.74 8.00 3kl6B1 GLY 6 H -0.01 0.36 -0.35 -0.55 8.43 7.89 3kl6B1 GLY 6 HA2 -0.00 0.10 0.31 -0.51 4.01 3.91 3kl6B1 GLY 6 HA3 -0.00 -0.03 0.38 -0.51 4.01 3.85 3kl6B1 ASP 7 H -0.01 0.53 -0.35 -0.55 8.40 8.03 3kl6B1 ASP 7 HA -0.01 0.05 0.24 -0.75 4.63 4.16 3kl6B1 ASP 7 HB2 -0.00 0.19 0.05 -0.04 2.71 2.90 3kl6B1 ASP 7 HB3 -0.01 -0.09 0.17 -0.04 2.70 2.73 3kl6B1 CYS 8 H -0.01 0.48 -0.38 -0.55 8.50 8.04 3kl6B1 CYS 8 HA -0.02 0.04 0.53 -0.75 4.58 4.37 3kl6B1 CYS 8 HB2 -0.01 0.10 -0.14 -0.04 2.97 2.88 3kl6B1 CYS 8 HB3 -0.02 -0.11 -0.10 -0.04 2.97 2.69 3kl6B1 ASP 9 H -0.06 0.53 0.19 -0.55 8.40 8.51 3kl6B1 ASP 9 HA -0.06 0.07 0.47 -0.75 4.63 4.36 3kl6B1 ASP 9 HB2 -0.09 0.07 0.22 -0.04 2.71 2.87 3kl6B1 ASP 9 HB3 -0.13 0.01 -0.02 -0.04 2.70 2.51 3kl6B1 GLN 10 H -0.14 0.09 -0.19 -0.55 8.47 7.68 3kl6B1 GLN 10 HA -0.20 0.19 0.82 -0.75 4.36 4.42 3kl6B1 GLN 10 HB2 -0.55 0.12 0.27 -0.04 2.15 1.95 3kl6B1 GLN 10 HB3 -0.99 -0.05 0.14 -0.04 2.02 1.08 3kl6B1 GLN 10 HG2 -0.36 0.13 -0.07 -0.04 2.40 2.05 3kl6B1 GLN 10 HG3 -0.35 -0.08 -0.33 -0.04 2.39 1.58 3kl6B1 GLN 10 HE21 -1.91 0.01 -0.08 -0.04 6.97 4.95 3kl6B1 GLN 10 HE22 -0.69 0.08 -0.07 -0.04 7.69 6.96 3kl6B1 PHE 11 H -0.46 0.37 0.19 -0.55 8.34 7.89 3kl6B1 PHE 11 HA -0.06 0.11 0.42 -0.75 4.62 4.33 3kl6B1 PHE 11 HB2 0.07 -0.07 -0.08 -0.04 3.15 3.02 3kl6B1 PHE 11 HB3 0.04 0.04 -0.04 -0.04 3.06 3.06 3kl6B1 PHE 11 HD2 0.01 0.04 -0.27 -0.04 7.28 7.02 3kl6B1 PHE 11 HE2 -0.00 0.05 -0.22 -0.04 7.38 7.16 3kl6B1 PHE 11 HZ -0.01 -0.02 -0.06 -0.04 7.32 7.19 3kl6B1 CYS 12 H -0.03 0.19 0.22 -0.55 8.50 8.33 3kl6B1 CYS 12 HA 0.04 0.24 0.95 -0.75 4.58 5.05 3kl6B1 CYS 12 HB2 -0.01 0.20 -0.04 -0.04 2.97 3.09 3kl6B1 CYS 12 HB3 -0.05 -0.09 0.07 -0.04 2.97 2.86 3kl6B1 HIS 13 H 0.10 0.65 0.32 -0.55 8.41 8.94 3kl6B1 HIS 13 HA 0.01 0.10 0.63 -0.75 4.63 4.62 3kl6B1 HIS 13 HB2 0.02 0.07 -0.03 -0.04 3.26 3.29 3kl6B1 HIS 13 HB3 0.01 -0.03 0.03 -0.04 3.20 3.18 3kl6B1 HIS 13 HD2 -0.01 -0.03 0.05 -0.04 6.97 6.93 3kl6B1 HIS 13 HE1 -0.05 -0.05 -0.13 -0.04 7.75 7.47 3kl6B1 GLU 14 H 0.12 0.22 0.14 -0.55 8.60 8.54 3kl6B1 GLU 14 HA 0.05 0.35 0.92 -0.75 4.29 4.86 3kl6B1 GLU 14 HB2 0.03 0.00 0.11 -0.04 2.09 2.19 3kl6B1 GLU 14 HB3 0.02 -0.01 -0.01 -0.04 1.99 1.95 3kl6B1 GLU 14 HG2 0.02 0.07 -0.26 -0.04 2.34 2.14 3kl6B1 GLU 14 HG3 0.02 -0.05 -0.25 -0.04 2.34 2.02 3kl6B1 GLU 15 H 0.03 0.75 0.21 -0.55 8.60 9.05 3kl6B1 GLU 15 HA 0.02 0.08 0.82 -0.75 4.29 4.45 3kl6B1 GLU 15 HB2 0.01 0.03 -0.10 -0.04 2.09 1.99 3kl6B1 GLU 15 HB3 0.02 0.06 -0.01 -0.04 1.99 2.03 3kl6B1 GLU 15 HG2 0.00 0.02 -0.07 -0.04 2.34 2.25 3kl6B1 GLU 15 HG3 0.01 0.03 -0.30 -0.04 2.34 2.04 3kl6B1 GLN 16 H 0.01 0.16 0.11 -0.55 8.47 8.21 3kl6B1 GLN 16 HA 0.01 0.02 0.32 -0.75 4.36 3.96 3kl6B1 GLN 16 HB2 0.01 -0.04 -0.12 -0.04 2.15 1.96 3kl6B1 GLN 16 HB3 0.01 0.11 0.18 -0.04 2.02 2.27 3kl6B1 GLN 16 HG2 0.00 -0.02 0.07 -0.04 2.40 2.40 3kl6B1 GLN 16 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 3kl6B1 GLN 16 HE21 0.00 0.01 -0.04 -0.04 6.97 6.90 3kl6B1 GLN 16 HE22 0.00 -0.03 -0.02 -0.04 7.69 7.60 3kl6B1 ASN 17 H 0.01 0.01 -0.28 -0.55 8.53 7.72 3kl6B1 ASN 17 HA 0.01 -0.04 0.20 -0.75 4.76 4.18 3kl6B1 ASN 17 HB2 0.01 -0.08 -0.19 -0.04 2.88 2.57 3kl6B1 ASN 17 HB3 0.01 0.16 0.07 -0.04 2.79 2.99 3kl6B1 ASN 17 HD21 0.00 -0.01 0.02 -0.04 7.03 7.00 3kl6B1 ASN 17 HD22 0.00 0.01 0.00 -0.04 7.74 7.72 3kl6B1 SER 18 H 0.02 0.25 -0.29 -0.55 8.46 7.89 3kl6B1 SER 18 HA 0.01 0.10 0.65 -0.75 4.49 4.50 3kl6B1 SER 18 HB2 0.01 0.01 0.11 -0.04 3.95 4.03 3kl6B1 SER 18 HB3 0.01 0.06 -0.07 -0.04 3.93 3.89 3kl6B1 VAL 19 H 0.02 0.14 0.15 -0.55 8.24 8.00 3kl6B1 VAL 19 HA 0.03 0.13 0.69 -0.75 4.13 4.23 3kl6B1 VAL 19 HB 0.01 -0.00 0.16 -0.04 2.12 2.25 3kl6B1 VAL 19 HG13 0.02 0.04 -0.12 -0.04 0.97 0.87 3kl6B1 VAL 19 HG23 0.01 -0.02 0.00 -0.04 0.95 0.90 3kl6B1 VAL 20 H 0.06 0.67 0.33 -0.55 8.24 8.76 3kl6B1 VAL 20 HA 0.04 0.18 0.84 -0.75 4.13 4.43 3kl6B1 VAL 20 HB 0.08 -0.11 0.02 -0.04 2.12 2.07 3kl6B1 VAL 20 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 3kl6B1 VAL 20 HG23 0.03 0.01 -0.18 -0.04 0.95 0.77 3kl6B1 CYS 21 H 0.04 0.24 0.16 -0.55 8.50 8.39 3kl6B1 CYS 21 HA 0.08 0.30 1.03 -0.75 4.58 5.22 3kl6B1 CYS 21 HB2 0.01 0.15 0.11 -0.04 2.97 3.20 3kl6B1 CYS 21 HB3 0.00 -0.05 0.15 -0.04 2.97 3.03 3kl6B1 SER 22 H 0.08 0.57 0.29 -0.55 8.46 8.85 3kl6B1 SER 22 HA 0.05 0.10 0.47 -0.75 4.49 4.35 3kl6B1 SER 22 HB2 0.16 -0.04 0.10 -0.04 3.95 4.13 3kl6B1 SER 22 HB3 0.12 0.11 -0.13 -0.04 3.93 3.99 3kl6B1 CYS 23 H 0.05 0.28 0.13 -0.55 8.50 8.42 3kl6B1 CYS 23 HA -0.55 0.09 0.91 -0.75 4.58 4.27 3kl6B1 CYS 23 HB2 0.01 0.13 -0.25 -0.04 2.97 2.82 3kl6B1 CYS 23 HB3 -0.16 -0.01 -0.07 -0.04 2.97 2.69 3kl6B1 ALA 24 H -0.42 0.11 0.08 -0.55 8.40 7.62 3kl6B1 ALA 24 HA 0.28 0.07 0.53 -0.75 4.34 4.45 3kl6B1 ALA 24 HB3 0.08 0.02 0.07 -0.04 1.41 1.53 3kl6B1 ARG 25 H 0.15 0.08 0.16 -0.55 8.46 8.30 3kl6B1 ARG 25 HA 0.10 0.07 0.53 -0.75 4.34 4.28 3kl6B1 ARG 25 HB2 0.09 -0.02 0.15 -0.04 1.90 2.08 3kl6B1 ARG 25 HB3 0.06 0.04 0.02 -0.04 1.80 1.87 3kl6B1 ARG 25 HG2 0.06 0.03 0.09 -0.04 1.67 1.82 3kl6B1 ARG 25 HG3 0.08 -0.01 0.10 -0.04 1.67 1.80 3kl6B1 ARG 25 HD2 0.04 0.01 0.03 -0.04 3.22 3.26 3kl6B1 ARG 25 HD3 0.05 -0.00 0.04 -0.04 3.22 3.26 3kl6B1 GLY 26 H 0.05 0.15 0.19 -0.55 8.43 8.27 3kl6B1 GLY 26 HA2 -0.04 0.01 0.33 -0.51 4.01 3.80 3kl6B1 GLY 26 HA3 -0.06 0.11 0.63 -0.51 4.01 4.19 3kl6B1 TYR 27 H 0.16 0.40 -0.10 -0.55 8.29 8.20 3kl6B1 TYR 27 HA -0.02 0.21 0.75 -0.75 4.56 4.75 3kl6B1 TYR 27 HB2 -0.05 0.09 -0.12 -0.04 3.06 2.94 3kl6B1 TYR 27 HB3 -0.05 -0.07 -0.20 -0.04 2.98 2.62 3kl6B1 TYR 27 HD2 -0.03 0.03 -0.53 -0.04 7.15 6.57 3kl6B1 TYR 27 HE2 -0.02 0.02 -0.09 -0.04 6.85 6.72 3kl6B1 THR 28 H 0.09 0.74 0.23 -0.55 8.28 8.78 3kl6B1 THR 28 HA 0.05 0.15 0.84 -0.75 4.39 4.68 3kl6B1 THR 28 HB 0.02 -0.01 -0.11 -0.04 4.32 4.18 3kl6B1 THR 28 HG23 0.01 0.04 -0.16 -0.04 1.22 1.07 3kl6B1 LEU 29 H 0.03 0.13 0.09 -0.55 8.37 8.07 3kl6B1 LEU 29 HA 0.01 0.22 0.54 -0.75 4.35 4.36 3kl6B1 LEU 29 HB2 0.02 -0.05 0.07 -0.04 1.64 1.64 3kl6B1 LEU 29 HB3 0.01 0.03 0.02 -0.04 1.64 1.67 3kl6B1 LEU 29 HG 0.01 -0.12 -0.18 -0.04 1.64 1.30 3kl6B1 LEU 29 HD13 -0.01 0.04 -0.43 -0.04 0.93 0.50 3kl6B1 LEU 29 HD23 0.02 0.04 -0.03 -0.04 0.89 0.88 3kl6B1 ALA 30 H 0.01 0.56 0.22 -0.55 8.40 8.64 3kl6B1 ALA 30 HA 0.01 0.15 0.50 -0.75 4.34 4.24 3kl6B1 ALA 30 HB3 0.00 -0.04 0.09 -0.04 1.41 1.42 3kl6B1 ASP 31 H 0.00 0.16 0.15 -0.55 8.40 8.16 3kl6B1 ASP 31 HA 0.00 0.14 0.39 -0.75 4.63 4.41 3kl6B1 ASP 31 HB2 0.00 -0.05 0.11 -0.04 2.71 2.73 3kl6B1 ASP 31 HB3 0.00 0.05 0.02 -0.04 2.70 2.74 3kl6B1 ASN 32 H 0.00 -0.03 -0.33 -0.55 8.53 7.63 3kl6B1 ASN 32 HA 0.00 0.18 0.39 -0.75 4.76 4.58 3kl6B1 ASN 32 HB2 0.00 0.09 0.12 -0.04 2.88 3.06 3kl6B1 ASN 32 HB3 0.00 -0.00 0.06 -0.04 2.79 2.81 3kl6B1 ASN 32 HD21 -0.00 -0.02 0.02 -0.04 7.03 6.99 3kl6B1 ASN 32 HD22 -0.00 0.08 0.02 -0.04 7.74 7.80 3kl6B1 GLY 33 H 0.00 0.50 -0.51 -0.55 8.43 7.88 3kl6B1 GLY 33 HA2 0.01 0.06 0.22 -0.51 4.01 3.79 3kl6B1 GLY 33 HA3 0.01 0.10 0.36 -0.51 4.01 3.97 3kl6B1 LYS 34 H -0.00 -0.20 -0.33 -0.55 8.42 7.33 3kl6B1 LYS 34 HA -0.01 0.22 0.91 -0.75 4.32 4.69 3kl6B1 LYS 34 HB2 -0.01 -0.16 0.01 -0.04 1.87 1.68 3kl6B1 LYS 34 HB3 -0.01 0.31 -0.01 -0.04 1.79 2.03 3kl6B1 LYS 34 HG2 0.00 0.15 -0.32 -0.04 1.46 1.25 3kl6B1 LYS 34 HG3 -0.00 -0.04 -0.07 -0.04 1.46 1.31 3kl6B1 LYS 34 HD2 -0.00 0.07 -0.23 -0.04 1.69 1.49 3kl6B1 LYS 34 HD3 0.00 0.06 -0.15 -0.04 1.68 1.55 3kl6B1 LYS 34 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3kl6B1 LYS 34 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 3kl6B1 ALA 35 H -0.01 -0.08 0.10 -0.55 8.40 7.86 3kl6B1 ALA 35 HA -0.03 0.14 0.51 -0.75 4.34 4.21 3kl6B1 ALA 35 HB3 -0.01 0.01 0.06 -0.04 1.41 1.44 3kl6B1 CYS 36 H -0.03 0.22 0.16 -0.55 8.50 8.30 3kl6B1 CYS 36 HA 0.02 0.24 0.84 -0.75 4.58 4.92 3kl6B1 CYS 36 HB2 -0.18 0.02 0.07 -0.04 2.97 2.84 3kl6B1 CYS 36 HB3 -0.11 0.01 -0.13 -0.04 2.97 2.70 3kl6B1 ILE 37 H 0.09 0.77 0.23 -0.55 8.25 8.79 3kl6B1 ILE 37 HA 0.08 0.18 0.81 -0.75 4.18 4.49 3kl6B1 ILE 37 HB 0.02 0.00 0.05 -0.04 1.89 1.92 3kl6B1 ILE 37 HG12 0.03 -0.05 -0.20 -0.04 1.49 1.23 3kl6B1 ILE 37 HG13 0.01 -0.04 -0.07 -0.04 1.21 1.07 3kl6B1 ILE 37 HG23 -0.00 0.06 -0.07 -0.04 0.93 0.88 3kl6B1 ILE 37 HD13 0.02 0.02 -0.13 -0.04 0.88 0.74 3kl6B1 PRO 38 HA -0.55 0.20 0.67 -0.51 4.44 4.25 3kl6B1 PRO 38 HB2 -0.15 0.00 0.06 -0.04 2.28 2.16 3kl6B1 PRO 38 HB3 -0.33 0.09 0.17 -0.04 2.02 1.91 3kl6B1 PRO 38 HG2 -0.06 0.01 0.11 -0.04 2.03 2.05 3kl6B1 PRO 38 HG3 -0.09 0.06 0.09 -0.04 2.03 2.05 3kl6B1 PRO 38 HD2 -0.01 0.06 0.24 -0.04 3.68 3.93 3kl6B1 PRO 38 HD3 0.11 0.23 0.27 -0.04 3.65 4.23 3kl6B1 THR 39 H -0.21 0.64 0.27 -0.55 8.28 8.44 3kl6B1 THR 39 HA -0.06 0.16 0.69 -0.75 4.39 4.43 3kl6B1 THR 39 HB -0.03 -0.03 0.07 -0.04 4.32 4.29 3kl6B1 THR 39 HG23 -0.02 -0.01 -0.27 -0.04 1.22 0.88 3kl6B1 GLY 40 H -0.13 0.24 -0.05 -0.55 8.43 7.94 3kl6B1 GLY 40 HA2 -0.05 0.08 0.46 -0.51 4.01 3.99 3kl6B1 GLY 40 HA3 -0.04 0.05 0.26 -0.51 4.01 3.77 3kl6B1 PRO 41 HA -0.16 0.05 0.52 -0.51 4.44 4.33 3kl6B1 PRO 41 HB2 0.13 0.04 -0.06 -0.04 2.28 2.36 3kl6B1 PRO 41 HB3 -0.12 0.00 0.10 -0.04 2.02 1.97 3kl6B1 PRO 41 HG2 0.03 0.04 0.06 -0.04 2.03 2.12 3kl6B1 PRO 41 HG3 -0.02 0.04 0.06 -0.04 2.03 2.07 3kl6B1 PRO 41 HD2 0.00 0.12 0.17 -0.04 3.68 3.93 3kl6B1 PRO 41 HD3 -0.02 0.14 0.19 -0.04 3.65 3.91 3kl6B1 TYR 42 H -0.49 0.07 0.15 -0.55 8.29 7.46 3kl6B1 TYR 42 HA -0.02 0.05 0.32 -0.75 4.56 4.16 3kl6B1 TYR 42 HB2 -0.02 0.08 -0.09 -0.04 3.06 2.99 3kl6B1 TYR 42 HB3 -0.01 0.00 0.11 -0.04 2.98 3.04 3kl6B1 TYR 42 HD2 -0.01 0.04 -0.10 -0.04 7.15 7.04 3kl6B1 TYR 42 HE2 -0.01 -0.02 -0.00 -0.04 6.85 6.78 3kl6B1 PRO 43 HA -0.10 0.05 0.42 -0.51 4.44 4.30 3kl6B1 PRO 43 HB2 -0.34 0.09 -0.05 -0.04 2.28 1.94 3kl6B1 PRO 43 HB3 -0.44 0.02 0.12 -0.04 2.02 1.68 3kl6B1 PRO 43 HG2 -0.03 0.01 0.01 -0.04 2.03 1.97 3kl6B1 PRO 43 HG3 -0.15 0.03 0.07 -0.04 2.03 1.94 3kl6B1 PRO 43 HD2 -0.11 -0.01 0.16 -0.04 3.68 3.69 3kl6B1 PRO 43 HD3 -0.14 0.21 0.04 -0.04 3.65 3.72 3kl6B1 CYS 44 H 0.06 0.11 0.14 -0.55 8.50 8.26 3kl6B1 CYS 44 HA 0.09 0.06 0.33 -0.75 4.58 4.31 3kl6B1 CYS 44 HB2 0.10 -0.04 0.09 -0.04 2.97 3.08 3kl6B1 CYS 44 HB3 0.10 0.03 0.13 -0.04 2.97 3.19 3kl6B1 GLY 45 H 0.08 0.12 0.15 -0.55 8.43 8.23 3kl6B1 GLY 45 HA2 0.06 -0.03 0.29 -0.51 4.01 3.82 3kl6B1 GLY 45 HA3 0.07 0.06 0.25 -0.51 4.01 3.88 3kl6B1 LYS 46 H 0.09 0.30 -0.33 -0.55 8.42 7.92 3kl6B1 LYS 46 HA 0.05 0.11 0.96 -0.75 4.32 4.70 3kl6B1 LYS 46 HB2 0.05 0.07 -0.01 -0.04 1.87 1.94 3kl6B1 LYS 46 HB3 0.03 0.04 0.02 -0.04 1.79 1.84 3kl6B1 LYS 46 HG2 0.16 0.13 -0.30 -0.04 1.46 1.40 3kl6B1 LYS 46 HG3 0.07 -0.05 -0.06 -0.04 1.46 1.39 3kl6B1 LYS 46 HD2 0.04 -0.04 0.03 -0.04 1.69 1.68 3kl6B1 LYS 46 HD3 0.06 0.09 -0.07 -0.04 1.68 1.72 3kl6B1 LYS 46 HE2 0.19 0.02 -0.07 -0.04 2.99 3.09 3kl6B1 LYS 46 HE3 0.11 -0.03 -0.01 -0.04 2.99 3.02 3kl6B1 GLN 47 H 0.03 0.11 0.12 -0.55 8.47 8.18 3kl6B1 GLN 47 HA 0.04 0.04 0.53 -0.75 4.36 4.23 3kl6B1 GLN 47 HB2 0.02 -0.00 0.08 -0.04 2.15 2.21 3kl6B1 GLN 47 HB3 0.03 0.03 0.06 -0.04 2.02 2.09 3kl6B1 GLN 47 HG2 0.03 0.00 0.02 -0.04 2.40 2.41 3kl6B1 GLN 47 HG3 0.03 0.01 0.05 -0.04 2.39 2.43 3kl6B1 GLN 47 HE21 0.01 -0.01 0.01 -0.04 6.97 6.94 3kl6B1 GLN 47 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 3kl6B1 THR 48 H 0.06 0.10 0.06 -0.55 8.28 7.95 3kl6B1 THR 48 HA 0.07 0.25 0.41 -0.75 4.39 4.37 3kl6B1 THR 48 HB 0.21 0.01 0.06 -0.04 4.32 4.57 3kl6B1 THR 48 HG23 0.20 0.02 -0.02 -0.04 1.22 1.37