============================================================================= 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 21 1.000 -2.312 -4.250 0.302 -99.200 -91.000 PHE 28 1.000 -11.556 -5.147 -6.581 -99.200 -91.000 PHE 33 1.000 -8.575 5.206 1.178 -99.200 -91.000 TYR 79 0.840 -3.001 -11.549 -2.372 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1k1cA16 VAL 2 HA 0.01 -0.05 0.20 -0.75 4.13 3.53 1k1cA16 VAL 2 HB -0.01 0.02 -0.05 -0.04 2.12 2.04 1k1cA16 VAL 2 HG13 -0.00 0.00 0.01 -0.04 0.97 0.94 1k1cA16 VAL 2 HG23 -0.02 -0.02 -0.02 -0.04 0.95 0.84 1k1cA16 GLN 3 H 0.02 0.15 0.14 -0.55 8.47 8.23 1k1cA16 GLN 3 HA -0.05 0.28 1.23 -0.75 4.36 5.07 1k1cA16 GLN 3 HB2 0.13 0.01 0.03 -0.04 2.15 2.27 1k1cA16 GLN 3 HB3 0.09 -0.01 0.05 -0.04 2.02 2.11 1k1cA16 GLN 3 HG2 0.08 0.04 -0.20 -0.04 2.40 2.28 1k1cA16 GLN 3 HG3 0.11 0.00 -0.16 -0.04 2.39 2.30 1k1cA16 GLN 3 HE21 0.33 0.02 -0.06 -0.04 6.97 7.22 1k1cA16 GLN 3 HE22 0.13 0.00 -0.10 -0.04 7.69 7.68 1k1cA16 GLN 4 H -0.05 0.61 0.35 -0.55 8.47 8.84 1k1cA16 GLN 4 HA 0.00 0.14 0.55 -0.75 4.36 4.30 1k1cA16 GLN 4 HB2 -0.05 -0.08 -0.07 -0.04 2.15 1.90 1k1cA16 GLN 4 HB3 -0.03 0.03 0.03 -0.04 2.02 2.00 1k1cA16 GLN 4 HG2 -0.02 0.09 -0.39 -0.04 2.40 2.04 1k1cA16 GLN 4 HG3 -0.03 -0.04 -0.05 -0.04 2.39 2.23 1k1cA16 GLN 4 HE21 0.01 0.57 0.41 -0.04 6.97 7.91 1k1cA16 GLN 4 HE22 0.01 -0.05 0.09 -0.04 7.69 7.69 1k1cA16 LYS 5 H -0.00 0.32 0.13 -0.55 8.42 8.32 1k1cA16 LYS 5 HA -0.03 0.29 0.69 -0.75 4.32 4.52 1k1cA16 LYS 5 HB2 0.03 -0.07 -0.55 -0.04 1.87 1.24 1k1cA16 LYS 5 HB3 0.05 -0.05 -0.20 -0.04 1.79 1.54 1k1cA16 LYS 5 HG2 0.07 0.01 -0.27 -0.04 1.46 1.23 1k1cA16 LYS 5 HG3 0.05 -0.10 -0.47 -0.04 1.46 0.89 1k1cA16 LYS 5 HD2 0.02 0.02 0.05 -0.04 1.69 1.73 1k1cA16 LYS 5 HD3 0.03 -0.03 -0.20 -0.04 1.68 1.44 1k1cA16 LYS 5 HE2 0.03 0.01 -0.12 -0.04 2.99 2.87 1k1cA16 LYS 5 HE3 0.03 0.02 -0.06 -0.04 2.99 2.93 1k1cA16 VAL 6 H -0.02 0.76 0.15 -0.55 8.24 8.57 1k1cA16 VAL 6 HA -0.01 0.13 0.88 -0.75 4.13 4.37 1k1cA16 VAL 6 HB -0.01 0.09 0.03 -0.04 2.12 2.19 1k1cA16 VAL 6 HG13 -0.03 -0.01 -0.16 -0.04 0.97 0.73 1k1cA16 VAL 6 HG23 -0.04 -0.01 -0.04 -0.04 0.95 0.82 1k1cA16 GLU 7 H 0.01 0.14 0.08 -0.55 8.60 8.29 1k1cA16 GLU 7 HA 0.02 0.20 0.77 -0.75 4.29 4.52 1k1cA16 GLU 7 HB2 0.01 0.02 -0.09 -0.04 2.09 1.99 1k1cA16 GLU 7 HB3 0.02 0.05 -0.36 -0.04 1.99 1.66 1k1cA16 GLU 7 HG2 0.02 0.06 -0.13 -0.04 2.34 2.25 1k1cA16 GLU 7 HG3 0.02 -0.15 -0.22 -0.04 2.34 1.96 1k1cA16 VAL 8 H 0.03 0.69 0.32 -0.55 8.24 8.73 1k1cA16 VAL 8 HA 0.01 0.09 0.51 -0.75 4.13 3.99 1k1cA16 VAL 8 HB 0.02 -0.01 0.07 -0.04 2.12 2.16 1k1cA16 VAL 8 HG13 0.01 0.13 -0.16 -0.04 0.97 0.91 1k1cA16 VAL 8 HG23 0.04 0.00 -0.04 -0.04 0.95 0.91 1k1cA16 ARG 9 H 0.01 0.22 0.13 -0.55 8.46 8.26 1k1cA16 ARG 9 HA 0.01 0.13 0.38 -0.75 4.34 4.10 1k1cA16 ARG 9 HB2 0.00 0.02 0.01 -0.04 1.90 1.89 1k1cA16 ARG 9 HB3 -0.00 0.05 0.15 -0.04 1.80 1.96 1k1cA16 ARG 9 HG2 -0.00 -0.13 -0.53 -0.04 1.67 0.96 1k1cA16 ARG 9 HG3 -0.00 0.36 -0.16 -0.04 1.67 1.83 1k1cA16 ARG 9 HD2 -0.01 -0.00 -0.04 -0.04 3.22 3.13 1k1cA16 ARG 9 HD3 -0.00 0.01 0.01 -0.04 3.22 3.20 1k1cA16 LEU 10 H 0.02 0.79 0.07 -0.55 8.37 8.70 1k1cA16 LEU 10 HA 0.05 0.02 0.30 -0.75 4.35 3.96 1k1cA16 LEU 10 HB2 0.05 0.05 0.14 -0.04 1.64 1.84 1k1cA16 LEU 10 HB3 0.01 0.02 0.24 -0.04 1.64 1.87 1k1cA16 LEU 10 HG -0.03 -0.18 -0.10 -0.04 1.64 1.28 1k1cA16 LEU 10 HD13 0.00 0.02 0.01 -0.04 0.93 0.92 1k1cA16 LEU 10 HD23 -0.01 0.04 -0.23 -0.04 0.89 0.65 1k1cA16 LYS 11 H -0.01 0.81 0.31 -0.55 8.42 8.96 1k1cA16 LYS 11 HA -0.03 -0.01 0.37 -0.75 4.32 3.90 1k1cA16 LYS 11 HB2 -0.02 -0.02 0.04 -0.04 1.87 1.83 1k1cA16 LYS 11 HB3 -0.04 0.14 0.18 -0.04 1.79 2.03 1k1cA16 LYS 11 HG2 -0.04 -0.16 0.01 -0.04 1.46 1.24 1k1cA16 LYS 11 HG3 -0.04 0.75 -0.32 -0.04 1.46 1.81 1k1cA16 LYS 11 HD2 -0.08 -0.00 -1.06 -0.04 1.69 0.51 1k1cA16 LYS 11 HD3 -0.07 -0.23 -0.62 -0.04 1.68 0.72 1k1cA16 LYS 11 HE2 -0.08 0.01 -0.95 -0.04 2.99 1.93 1k1cA16 LYS 11 HE3 -0.09 0.61 -0.27 -0.04 2.99 3.20 1k1cA16 THR 12 H -0.05 0.45 0.01 -0.55 8.28 8.14 1k1cA16 THR 12 HA -0.08 0.03 0.55 -0.75 4.39 4.14 1k1cA16 THR 12 HB -0.04 -0.20 -0.26 -0.04 4.32 3.78 1k1cA16 THR 12 HG23 -0.23 0.05 -0.00 -0.04 1.22 0.99 1k1cA16 GLY 13 H -0.06 0.06 -0.37 -0.55 8.43 7.51 1k1cA16 GLY 13 HA2 -0.07 0.25 0.06 -0.51 4.01 3.73 1k1cA16 GLY 13 HA3 -0.05 -0.00 0.26 -0.51 4.01 3.71 1k1cA16 LEU 14 H -0.17 -0.09 -0.58 -0.55 8.37 6.98 1k1cA16 LEU 14 HA -0.17 -0.30 0.13 -0.75 4.35 3.26 1k1cA16 LEU 14 HB2 -0.21 0.15 -1.21 -0.04 1.64 0.33 1k1cA16 LEU 14 HB3 -0.20 0.01 -0.13 -0.04 1.64 1.28 1k1cA16 LEU 14 HG -0.72 -0.03 -0.23 -0.04 1.64 0.62 1k1cA16 LEU 14 HD13 -0.83 -0.12 0.02 -0.04 0.93 -0.04 1k1cA16 LEU 14 HD23 -0.89 0.07 -0.09 -0.04 0.89 -0.05 1k1cA16 GLN 15 H -0.05 -0.06 -0.15 -0.55 8.47 7.67 1k1cA16 GLN 15 HA -0.03 0.27 0.71 -0.75 4.36 4.55 1k1cA16 GLN 15 HB2 -0.02 -0.16 0.12 -0.04 2.15 2.05 1k1cA16 GLN 15 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 1k1cA16 GLN 15 HG2 -0.03 0.04 0.06 -0.04 2.40 2.43 1k1cA16 GLN 15 HG3 -0.04 0.26 -0.19 -0.04 2.39 2.37 1k1cA16 GLN 15 HE21 -0.04 0.45 0.08 -0.04 6.97 7.42 1k1cA16 GLN 15 HE22 -0.02 -0.08 0.01 -0.04 7.69 7.56 1k1cA16 ALA 16 H -0.01 -0.18 -0.04 -0.55 8.40 7.63 1k1cA16 ALA 16 HA -0.00 0.16 0.33 -0.75 4.34 4.07 1k1cA16 ALA 16 HB3 0.00 0.08 0.02 -0.04 1.41 1.47 1k1cA16 ARG 17 H 0.02 0.16 0.15 -0.55 8.46 8.23 1k1cA16 ARG 17 HA 0.04 0.17 0.39 -0.75 4.34 4.19 1k1cA16 ARG 17 HB2 0.05 0.06 0.24 -0.04 1.90 2.20 1k1cA16 ARG 17 HB3 0.06 0.05 0.07 -0.04 1.80 1.94 1k1cA16 ARG 17 HG2 0.02 0.07 0.04 -0.04 1.67 1.76 1k1cA16 ARG 17 HG3 0.02 -0.07 0.02 -0.04 1.67 1.60 1k1cA16 ARG 17 HD2 0.01 -0.09 0.13 -0.04 3.22 3.23 1k1cA16 ARG 17 HD3 0.02 0.07 0.07 -0.04 3.22 3.34 1k1cA16 PRO 18 HA 0.50 0.13 0.47 -0.51 4.44 5.03 1k1cA16 PRO 18 HB2 -0.02 0.02 -0.03 -0.04 2.28 2.21 1k1cA16 PRO 18 HB3 0.00 0.13 0.12 -0.04 2.02 2.23 1k1cA16 PRO 18 HG2 0.00 -0.09 0.07 -0.04 2.03 1.97 1k1cA16 PRO 18 HG3 -0.02 0.23 0.16 -0.04 2.03 2.36 1k1cA16 PRO 18 HD2 0.03 -0.13 0.28 -0.04 3.68 3.82 1k1cA16 PRO 18 HD3 0.06 0.26 0.21 -0.04 3.65 4.14 1k1cA16 ALA 19 H 0.04 -0.00 -0.48 -0.55 8.40 7.40 1k1cA16 ALA 19 HA -0.16 0.08 0.35 -0.75 4.34 3.86 1k1cA16 ALA 19 HB3 -0.05 0.01 -0.30 -0.04 1.41 1.04 1k1cA16 ALA 20 H 0.06 0.40 -0.39 -0.55 8.40 7.92 1k1cA16 ALA 20 HA 0.06 0.02 0.34 -0.75 4.34 4.00 1k1cA16 ALA 20 HB3 0.03 0.06 0.16 -0.04 1.41 1.62 1k1cA16 LEU 21 H 0.12 0.54 -0.11 -0.55 8.37 8.37 1k1cA16 LEU 21 HA -0.06 0.05 0.38 -0.75 4.35 3.95 1k1cA16 LEU 21 HB2 -0.01 0.04 0.08 -0.04 1.64 1.71 1k1cA16 LEU 21 HB3 -0.15 0.01 0.12 -0.04 1.64 1.58 1k1cA16 LEU 21 HG -0.25 -0.01 0.05 -0.04 1.64 1.38 1k1cA16 LEU 21 HD13 -0.20 0.00 -0.02 -0.04 0.93 0.67 1k1cA16 LEU 21 HD23 -1.36 -0.01 -0.17 -0.04 0.89 -0.69 1k1cA16 PHE 22 H 0.38 0.64 -0.22 -0.55 8.34 8.59 1k1cA16 PHE 22 HA 0.16 -0.03 0.36 -0.75 4.62 4.37 1k1cA16 PHE 22 HB2 0.29 0.01 0.13 -0.04 3.15 3.53 1k1cA16 PHE 22 HB3 0.14 0.26 0.27 -0.04 3.06 3.68 1k1cA16 PHE 22 HD2 0.09 0.04 -0.13 -0.04 7.28 7.24 1k1cA16 PHE 22 HE2 0.06 0.18 -0.04 -0.04 7.38 7.55 1k1cA16 PHE 22 HZ 0.06 -0.08 -0.13 -0.04 7.32 7.13 1k1cA16 VAL 23 H 0.45 0.72 -0.03 -0.55 8.24 8.84 1k1cA16 VAL 23 HA 0.30 -0.01 0.27 -0.75 4.13 3.93 1k1cA16 VAL 23 HB 0.15 0.06 0.11 -0.04 2.12 2.40 1k1cA16 VAL 23 HG13 0.10 -0.02 -0.08 -0.04 0.97 0.92 1k1cA16 VAL 23 HG23 0.26 0.08 0.05 -0.04 0.95 1.29 1k1cA16 GLN 24 H 0.09 0.60 -0.35 -0.55 8.47 8.27 1k1cA16 GLN 24 HA 0.01 0.04 0.43 -0.75 4.36 4.08 1k1cA16 GLN 24 HB2 -0.03 -0.07 0.07 -0.04 2.15 2.08 1k1cA16 GLN 24 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1k1cA16 GLN 24 HG2 -0.03 -0.10 -0.07 -0.04 2.40 2.16 1k1cA16 GLN 24 HG3 -0.03 0.12 0.31 -0.04 2.39 2.75 1k1cA16 GLN 24 HE21 -0.13 0.45 0.21 -0.04 6.97 7.47 1k1cA16 GLN 24 HE22 -0.12 -0.11 -0.04 -0.04 7.69 7.38 1k1cA16 GLU 25 H -0.02 0.70 -0.01 -0.55 8.60 8.71 1k1cA16 GLU 25 HA -0.16 0.03 0.50 -0.75 4.29 3.91 1k1cA16 GLU 25 HB2 0.05 -0.07 0.03 -0.04 2.09 2.06 1k1cA16 GLU 25 HB3 -0.11 -0.01 0.08 -0.04 1.99 1.91 1k1cA16 GLU 25 HG2 -0.10 0.52 0.15 -0.04 2.34 2.87 1k1cA16 GLU 25 HG3 0.01 0.02 0.13 -0.04 2.34 2.46 1k1cA16 ALA 26 H 0.00 0.73 -0.04 -0.55 8.40 8.55 1k1cA16 ALA 26 HA 0.10 -0.05 0.44 -0.75 4.34 4.08 1k1cA16 ALA 26 HB3 -0.11 0.00 0.01 -0.04 1.41 1.28 1k1cA16 ASN 27 H 0.01 0.47 -0.38 -0.55 8.53 8.09 1k1cA16 ASN 27 HA 0.00 -0.04 0.46 -0.75 4.76 4.43 1k1cA16 ASN 27 HB2 -0.00 0.20 0.31 -0.04 2.88 3.34 1k1cA16 ASN 27 HB3 -0.02 -0.05 -0.11 -0.04 2.79 2.56 1k1cA16 ASN 27 HD21 0.05 0.33 0.01 -0.04 7.03 7.39 1k1cA16 ASN 27 HD22 0.05 0.31 0.16 -0.04 7.74 8.22 1k1cA16 ARG 28 H -0.10 0.24 -0.22 -0.55 8.46 7.83 1k1cA16 ARG 28 HA -0.15 -0.03 0.44 -0.75 4.34 3.83 1k1cA16 ARG 28 HB2 -0.36 0.24 0.41 -0.04 1.90 2.15 1k1cA16 ARG 28 HB3 -0.48 -0.11 0.05 -0.04 1.80 1.22 1k1cA16 ARG 28 HG2 -0.16 -0.08 0.03 -0.04 1.67 1.42 1k1cA16 ARG 28 HG3 -0.12 0.41 0.08 -0.04 1.67 2.01 1k1cA16 ARG 28 HD2 -0.11 -0.05 -0.16 -0.04 3.22 2.86 1k1cA16 ARG 28 HD3 -0.13 -0.09 -0.53 -0.04 3.22 2.42 1k1cA16 PHE 29 H -0.31 0.66 -0.09 -0.55 8.34 8.06 1k1cA16 PHE 29 HA -0.05 -0.11 0.47 -0.75 4.62 4.19 1k1cA16 PHE 29 HB2 -0.08 0.38 0.26 -0.04 3.15 3.67 1k1cA16 PHE 29 HB3 -0.08 -0.23 0.01 -0.04 3.06 2.72 1k1cA16 PHE 29 HD2 -0.07 0.02 -0.10 -0.04 7.28 7.10 1k1cA16 PHE 29 HE2 -0.05 -0.02 -0.06 -0.04 7.38 7.22 1k1cA16 PHE 29 HZ -0.04 0.01 -0.09 -0.04 7.32 7.16 1k1cA16 THR 30 H 0.10 0.07 0.15 -0.55 8.28 8.05 1k1cA16 THR 30 HA 0.00 0.28 0.42 -0.75 4.39 4.33 1k1cA16 THR 30 HB 0.03 -0.14 0.23 -0.04 4.32 4.40 1k1cA16 THR 30 HG23 0.00 -0.01 0.17 -0.04 1.22 1.34 1k1cA16 SER 31 H 0.02 0.98 -0.22 -0.55 8.46 8.69 1k1cA16 SER 31 HA -0.06 0.08 0.76 -0.75 4.49 4.53 1k1cA16 SER 31 HB2 -0.06 0.21 -0.22 -0.04 3.95 3.84 1k1cA16 SER 31 HB3 -0.14 -0.12 -0.31 -0.04 3.93 3.32 1k1cA16 ASP 32 H -0.16 0.65 -0.48 -0.55 8.40 7.86 1k1cA16 ASP 32 HA -0.13 0.13 0.57 -0.75 4.63 4.45 1k1cA16 ASP 32 HB2 -0.32 -0.02 0.26 -0.04 2.71 2.59 1k1cA16 ASP 32 HB3 -0.03 -0.02 0.08 -0.04 2.70 2.70 1k1cA16 VAL 33 H -0.18 0.61 0.13 -0.55 8.24 8.25 1k1cA16 VAL 33 HA -0.38 0.05 0.54 -0.75 4.13 3.58 1k1cA16 VAL 33 HB -0.07 -0.10 0.08 -0.04 2.12 1.99 1k1cA16 VAL 33 HG13 -0.15 0.04 0.04 -0.04 0.97 0.86 1k1cA16 VAL 33 HG23 -0.07 0.16 0.07 -0.04 0.95 1.06 1k1cA16 PHE 34 H -0.13 0.67 0.16 -0.55 8.34 8.50 1k1cA16 PHE 34 HA 0.03 0.02 1.29 -0.75 4.62 5.21 1k1cA16 PHE 34 HB2 0.00 -0.08 -0.09 -0.04 3.15 2.94 1k1cA16 PHE 34 HB3 0.02 0.03 0.02 -0.04 3.06 3.09 1k1cA16 PHE 34 HD2 0.01 -0.00 -0.31 -0.04 7.28 6.93 1k1cA16 PHE 34 HE2 0.01 -0.03 -0.14 -0.04 7.38 7.17 1k1cA16 PHE 34 HZ 0.01 0.01 -0.05 -0.04 7.32 7.24 1k1cA16 LEU 35 H 0.22 0.51 0.34 -0.55 8.37 8.89 1k1cA16 LEU 35 HA 0.13 0.52 0.73 -0.75 4.35 4.97 1k1cA16 LEU 35 HB2 0.40 0.00 -0.07 -0.04 1.64 1.93 1k1cA16 LEU 35 HB3 0.22 -0.05 0.06 -0.04 1.64 1.84 1k1cA16 LEU 35 HG 0.14 -0.05 -0.36 -0.04 1.64 1.34 1k1cA16 LEU 35 HD13 0.20 0.09 -0.39 -0.04 0.93 0.78 1k1cA16 LEU 35 HD23 0.26 0.01 -0.17 -0.04 0.89 0.96 1k1cA16 GLU 36 H 0.09 0.55 0.13 -0.55 8.60 8.82 1k1cA16 GLU 36 HA 0.04 0.29 0.23 -0.75 4.29 4.09 1k1cA16 GLU 36 HB2 0.04 -0.11 0.13 -0.04 2.09 2.11 1k1cA16 GLU 36 HB3 0.02 0.00 -0.21 -0.04 1.99 1.76 1k1cA16 GLU 36 HG2 0.04 0.03 -0.24 -0.04 2.34 2.13 1k1cA16 GLU 36 HG3 0.09 0.06 -0.24 -0.04 2.34 2.20 1k1cA16 LYS 37 H 0.03 0.84 -0.11 -0.55 8.42 8.63 1k1cA16 LYS 37 HA 0.03 0.12 0.46 -0.75 4.32 4.18 1k1cA16 LYS 37 HB2 0.02 0.01 0.23 -0.04 1.87 2.09 1k1cA16 LYS 37 HB3 0.01 0.07 0.09 -0.04 1.79 1.92 1k1cA16 LYS 37 HG2 0.03 0.03 -0.08 -0.04 1.46 1.40 1k1cA16 LYS 37 HG3 0.04 -0.08 -0.09 -0.04 1.46 1.29 1k1cA16 LYS 37 HD2 0.01 0.48 0.20 -0.04 1.69 2.34 1k1cA16 LYS 37 HD3 0.01 -0.05 0.09 -0.04 1.68 1.69 1k1cA16 LYS 37 HE2 0.01 -0.08 0.02 -0.04 2.99 2.90 1k1cA16 LYS 37 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1k1cA16 ASP 38 H 0.02 0.47 0.32 -0.55 8.40 8.67 1k1cA16 ASP 38 HA 0.01 0.06 0.32 -0.75 4.63 4.26 1k1cA16 ASP 38 HB2 0.01 0.18 -0.16 -0.04 2.71 2.70 1k1cA16 ASP 38 HB3 0.01 -0.00 0.21 -0.04 2.70 2.87 1k1cA16 GLY 39 H 0.01 -0.01 -0.76 -0.55 8.43 7.13 1k1cA16 GLY 39 HA2 0.00 -0.01 0.22 -0.51 4.01 3.72 1k1cA16 GLY 39 HA3 0.00 0.31 0.83 -0.51 4.01 4.65 1k1cA16 LYS 40 H 0.01 0.58 -0.57 -0.55 8.42 7.88 1k1cA16 LYS 40 HA -0.01 0.16 0.48 -0.75 4.32 4.19 1k1cA16 LYS 40 HB2 0.01 -0.18 0.28 -0.04 1.87 1.94 1k1cA16 LYS 40 HB3 0.00 0.03 0.13 -0.04 1.79 1.91 1k1cA16 LYS 40 HG2 -0.00 -0.02 -0.03 -0.04 1.46 1.36 1k1cA16 LYS 40 HG3 0.00 0.42 0.07 -0.04 1.46 1.91 1k1cA16 LYS 40 HD2 0.00 0.01 0.00 -0.04 1.69 1.66 1k1cA16 LYS 40 HD3 0.01 -0.01 0.05 -0.04 1.68 1.68 1k1cA16 LYS 40 HE2 0.00 -0.05 0.01 -0.04 2.99 2.92 1k1cA16 LYS 40 HE3 -0.00 -0.01 -0.01 -0.04 2.99 2.93 1k1cA16 LYS 41 H -0.02 0.64 0.14 -0.55 8.42 8.62 1k1cA16 LYS 41 HA 0.02 0.53 1.03 -0.75 4.32 5.14 1k1cA16 LYS 41 HB2 0.00 -0.15 -0.15 -0.04 1.87 1.54 1k1cA16 LYS 41 HB3 -0.06 0.12 0.06 -0.04 1.79 1.87 1k1cA16 LYS 41 HG2 -0.07 -0.03 -0.22 -0.04 1.46 1.10 1k1cA16 LYS 41 HG3 -0.03 -0.03 -0.19 -0.04 1.46 1.16 1k1cA16 LYS 41 HD2 -0.23 0.02 -0.12 -0.04 1.69 1.33 1k1cA16 LYS 41 HD3 -0.25 0.03 -0.34 -0.04 1.68 1.08 1k1cA16 LYS 41 HE2 -1.63 -0.01 -0.22 -0.04 2.99 1.09 1k1cA16 LYS 41 HE3 -0.77 0.02 -0.16 -0.04 2.99 2.04 1k1cA16 VAL 42 H 0.05 0.52 0.36 -0.55 8.24 8.61 1k1cA16 VAL 42 HA -0.08 0.15 0.65 -0.75 4.13 4.10 1k1cA16 VAL 42 HB 0.04 -0.17 -0.23 -0.04 2.12 1.72 1k1cA16 VAL 42 HG13 0.00 0.05 -0.42 -0.04 0.97 0.56 1k1cA16 VAL 42 HG23 0.10 0.15 -0.25 -0.04 0.95 0.90 1k1cA16 ASN 43 H 0.09 0.15 0.06 -0.55 8.53 8.28 1k1cA16 ASN 43 HA 0.53 0.43 0.74 -0.75 4.76 5.70 1k1cA16 ASN 43 HB2 0.13 -0.14 0.19 -0.04 2.88 3.03 1k1cA16 ASN 43 HB3 0.17 -0.00 0.04 -0.04 2.79 2.95 1k1cA16 ASN 43 HD21 0.11 -0.04 0.02 -0.04 7.03 7.08 1k1cA16 ASN 43 HD22 0.13 0.06 0.01 -0.04 7.74 7.90 1k1cA16 ALA 44 H 0.28 0.47 0.37 -0.55 8.40 8.97 1k1cA16 ALA 44 HA 0.39 -0.03 0.19 -0.75 4.34 4.14 1k1cA16 ALA 44 HB3 -0.11 0.02 -0.37 -0.04 1.41 0.91 1k1cA16 LYS 45 H 0.10 0.21 -0.26 -0.55 8.42 7.92 1k1cA16 LYS 45 HA 0.14 0.11 0.54 -0.75 4.32 4.36 1k1cA16 LYS 45 HB2 0.05 0.08 0.10 -0.04 1.87 2.05 1k1cA16 LYS 45 HB3 0.02 -0.07 -0.14 -0.04 1.79 1.56 1k1cA16 LYS 45 HG2 0.02 -0.06 0.08 -0.04 1.46 1.45 1k1cA16 LYS 45 HG3 0.07 -0.04 -0.18 -0.04 1.46 1.26 1k1cA16 LYS 45 HD2 0.01 -0.06 0.05 -0.04 1.69 1.65 1k1cA16 LYS 45 HD3 0.02 -0.00 -0.01 -0.04 1.68 1.65 1k1cA16 LYS 45 HE2 0.01 -0.08 -0.51 -0.04 2.99 2.37 1k1cA16 LYS 45 HE3 -0.03 0.03 0.19 -0.04 2.99 3.14 1k1cA16 SER 46 H 0.15 0.28 -0.71 -0.55 8.46 7.63 1k1cA16 SER 46 HA 0.07 0.25 0.86 -0.75 4.49 4.93 1k1cA16 SER 46 HB2 0.10 -0.03 0.11 -0.04 3.95 4.08 1k1cA16 SER 46 HB3 0.07 -0.07 0.17 -0.04 3.93 4.06 1k1cA16 ILE 47 H 0.05 0.22 0.13 -0.55 8.25 8.10 1k1cA16 ILE 47 HA 0.03 0.09 0.35 -0.75 4.18 3.90 1k1cA16 ILE 47 HB 0.03 0.08 0.12 -0.04 1.89 2.08 1k1cA16 ILE 47 HG12 0.01 -0.13 -0.01 -0.04 1.49 1.33 1k1cA16 ILE 47 HG13 0.01 0.08 -0.02 -0.04 1.21 1.25 1k1cA16 ILE 47 HG23 0.03 0.02 0.03 -0.04 0.93 0.97 1k1cA16 ILE 47 HD13 0.01 0.02 -0.23 -0.04 0.88 0.64 1k1cA16 MET 48 H 0.05 0.11 -0.16 -0.55 8.47 7.92 1k1cA16 MET 48 HA 0.03 0.11 0.37 -0.75 4.52 4.27 1k1cA16 MET 48 HB2 0.02 0.05 0.06 -0.04 2.15 2.24 1k1cA16 MET 48 HB3 0.04 -0.07 0.06 -0.04 2.03 2.02 1k1cA16 MET 48 HG2 0.02 -0.02 -0.09 -0.04 2.63 2.50 1k1cA16 MET 48 HG3 0.01 0.05 0.05 -0.04 2.56 2.63 1k1cA16 MET 48 HE3 0.01 0.00 0.00 -0.04 2.10 2.07 1k1cA16 GLY 49 H 0.10 0.32 -0.60 -0.55 8.43 7.71 1k1cA16 GLY 49 HA2 0.14 -0.01 0.54 -0.51 4.01 4.16 1k1cA16 GLY 49 HA3 0.24 0.12 0.03 -0.51 4.01 3.89 1k1cA16 LEU 50 H 0.12 0.61 0.05 -0.55 8.37 8.60 1k1cA16 LEU 50 HA -0.30 -0.05 0.16 -0.75 4.35 3.41 1k1cA16 LEU 50 HB2 0.04 0.06 0.00 -0.04 1.64 1.70 1k1cA16 LEU 50 HB3 0.02 -0.09 0.06 -0.04 1.64 1.59 1k1cA16 LEU 50 HG -0.03 0.11 -0.29 -0.04 1.64 1.38 1k1cA16 LEU 50 HD13 -0.10 0.01 -0.28 -0.04 0.93 0.52 1k1cA16 LEU 50 HD23 0.02 -0.02 -0.15 -0.04 0.89 0.70 1k1cA16 MET 51 H -0.00 0.41 0.04 -0.55 8.47 8.36 1k1cA16 MET 51 HA -0.04 0.21 0.33 -0.75 4.52 4.27 1k1cA16 MET 51 HB2 -0.01 0.01 0.04 -0.04 2.15 2.16 1k1cA16 MET 51 HB3 -0.01 -0.11 0.10 -0.04 2.03 1.97 1k1cA16 MET 51 HG2 0.00 -0.12 -0.08 -0.04 2.63 2.39 1k1cA16 MET 51 HG3 0.00 0.11 -0.13 -0.04 2.56 2.50 1k1cA16 MET 51 HE3 -0.01 0.02 -0.04 -0.04 2.10 2.03 1k1cA16 SER 52 H 0.00 0.25 -0.28 -0.55 8.46 7.88 1k1cA16 SER 52 HA -0.01 0.12 0.59 -0.75 4.49 4.44 1k1cA16 SER 52 HB2 0.02 0.49 0.35 -0.04 3.95 4.76 1k1cA16 SER 52 HB3 0.01 -0.03 0.05 -0.04 3.93 3.91 1k1cA16 LEU 53 H 0.02 0.63 0.21 -0.55 8.37 8.68 1k1cA16 LEU 53 HA 0.01 0.05 0.40 -0.75 4.35 4.06 1k1cA16 LEU 53 HB2 0.07 -0.04 0.23 -0.04 1.64 1.85 1k1cA16 LEU 53 HB3 0.05 -0.11 -0.02 -0.04 1.64 1.52 1k1cA16 LEU 53 HG 0.03 0.36 0.07 -0.04 1.64 2.06 1k1cA16 LEU 53 HD13 0.01 -0.04 0.03 -0.04 0.93 0.89 1k1cA16 LEU 53 HD23 0.02 -0.01 -0.01 -0.04 0.89 0.85 1k1cA16 ALA 54 H 0.01 0.56 0.03 -0.55 8.40 8.45 1k1cA16 ALA 54 HA -0.03 -0.07 0.19 -0.75 4.34 3.68 1k1cA16 ALA 54 HB3 -0.39 -0.02 -0.24 -0.04 1.41 0.72 1k1cA16 VAL 55 H -0.07 0.17 -1.01 -0.55 8.24 6.79 1k1cA16 VAL 55 HA -0.10 0.20 -0.09 -0.75 4.13 3.39 1k1cA16 VAL 55 HB -0.06 0.08 0.02 -0.04 2.12 2.12 1k1cA16 VAL 55 HG13 -0.03 0.05 -0.10 -0.04 0.97 0.85 1k1cA16 VAL 55 HG23 -0.04 -0.01 0.09 -0.04 0.95 0.94 1k1cA16 SER 56 H -0.03 0.52 -0.41 -0.55 8.46 7.99 1k1cA16 SER 56 HA -0.02 0.13 0.53 -0.75 4.49 4.38 1k1cA16 SER 56 HB2 -0.00 -0.10 0.21 -0.04 3.95 4.02 1k1cA16 SER 56 HB3 -0.01 -0.07 0.09 -0.04 3.93 3.91 1k1cA16 THR 57 H -0.03 0.62 -0.04 -0.55 8.28 8.28 1k1cA16 THR 57 HA -0.03 0.48 0.51 -0.75 4.39 4.60 1k1cA16 THR 57 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 1k1cA16 THR 57 HG23 -0.03 -0.04 -0.17 -0.04 1.22 0.94 1k1cA16 GLY 58 H -0.01 0.37 -0.20 -0.55 8.43 8.04 1k1cA16 GLY 58 HA2 -0.01 -0.05 0.16 -0.51 4.01 3.60 1k1cA16 GLY 58 HA3 -0.01 0.18 0.69 -0.51 4.01 4.36 1k1cA16 THR 59 H -0.00 0.64 0.06 -0.55 8.28 8.44 1k1cA16 THR 59 HA 0.01 0.08 0.53 -0.75 4.39 4.26 1k1cA16 THR 59 HB 0.01 -0.05 0.09 -0.04 4.32 4.33 1k1cA16 THR 59 HG23 0.01 -0.01 -0.14 -0.04 1.22 1.04 1k1cA16 GLU 60 H 0.01 0.19 0.16 -0.55 8.60 8.41 1k1cA16 GLU 60 HA 0.02 0.25 0.38 -0.75 4.29 4.18 1k1cA16 GLU 60 HB2 0.01 -0.03 0.19 -0.04 2.09 2.22 1k1cA16 GLU 60 HB3 0.01 -0.01 -0.07 -0.04 1.99 1.88 1k1cA16 GLU 60 HG2 0.01 0.06 0.12 -0.04 2.34 2.48 1k1cA16 GLU 60 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 1k1cA16 VAL 61 H 0.04 0.69 0.49 -0.55 8.24 8.91 1k1cA16 VAL 61 HA 0.04 0.14 1.04 -0.75 4.13 4.59 1k1cA16 VAL 61 HB 0.07 -0.16 -0.53 -0.04 2.12 1.47 1k1cA16 VAL 61 HG13 0.04 0.01 -0.30 -0.04 0.97 0.67 1k1cA16 VAL 61 HG23 0.10 0.04 -0.10 -0.04 0.95 0.95 1k1cA16 THR 62 H 0.05 0.54 0.24 -0.55 8.28 8.56 1k1cA16 THR 62 HA 0.03 0.13 0.27 -0.75 4.39 4.06 1k1cA16 THR 62 HB 0.05 -0.12 -0.05 -0.04 4.32 4.16 1k1cA16 THR 62 HG23 0.02 0.01 -0.52 -0.04 1.22 0.69 1k1cA16 LEU 63 H 0.01 0.83 0.23 -0.55 8.37 8.90 1k1cA16 LEU 63 HA 0.00 0.24 1.14 -0.75 4.35 4.97 1k1cA16 LEU 63 HB2 -0.03 0.09 0.27 -0.04 1.64 1.93 1k1cA16 LEU 63 HB3 -0.13 0.01 0.17 -0.04 1.64 1.65 1k1cA16 LEU 63 HG 0.08 -0.05 -0.19 -0.04 1.64 1.44 1k1cA16 LEU 63 HD13 0.01 -0.05 -0.34 -0.04 0.93 0.51 1k1cA16 LEU 63 HD23 -0.35 0.08 0.10 -0.04 0.89 0.68 1k1cA16 ILE 64 H 0.02 0.73 0.24 -0.55 8.25 8.69 1k1cA16 ILE 64 HA -0.03 0.28 1.04 -0.75 4.18 4.72 1k1cA16 ILE 64 HB 0.17 -0.19 0.01 -0.04 1.89 1.84 1k1cA16 ILE 64 HG12 0.11 -0.03 -0.32 -0.04 1.49 1.20 1k1cA16 ILE 64 HG13 0.16 0.06 -0.36 -0.04 1.21 1.02 1k1cA16 ILE 64 HG23 0.14 0.02 -0.24 -0.04 0.93 0.81 1k1cA16 ILE 64 HD13 0.34 0.01 -0.22 -0.04 0.88 0.97 1k1cA16 ALA 65 H -0.13 0.78 0.31 -0.55 8.40 8.82 1k1cA16 ALA 65 HA -0.32 0.04 0.33 -0.75 4.34 3.62 1k1cA16 ALA 65 HB3 -0.19 0.07 -0.05 -0.04 1.41 1.21 1k1cA16 GLN 66 H -0.48 0.45 -0.42 -0.55 8.47 7.48 1k1cA16 GLN 66 HA -0.11 0.65 1.03 -0.75 4.36 5.18 1k1cA16 GLN 66 HB2 -0.23 -0.07 -0.06 -0.04 2.15 1.75 1k1cA16 GLN 66 HB3 -0.45 0.02 0.21 -0.04 2.02 1.76 1k1cA16 GLN 66 HG2 0.00 0.10 -0.08 -0.04 2.40 2.39 1k1cA16 GLN 66 HG3 0.05 -0.07 -0.20 -0.04 2.39 2.13 1k1cA16 GLN 66 HE21 0.15 -0.02 0.06 -0.04 6.97 7.12 1k1cA16 GLN 66 HE22 0.28 -0.00 -0.00 -0.04 7.69 7.93 1k1cA16 GLY 67 H -0.10 0.15 -0.13 -0.55 8.43 7.80 1k1cA16 GLY 67 HA2 -0.04 0.29 0.95 -0.51 4.01 4.70 1k1cA16 GLY 67 HA3 -0.05 -0.14 0.44 -0.51 4.01 3.74 1k1cA16 GLU 68 H -0.01 0.85 0.30 -0.55 8.60 9.20 1k1cA16 GLU 68 HA -0.00 0.10 0.41 -0.75 4.29 4.05 1k1cA16 GLU 68 HB2 0.02 -0.08 0.15 -0.04 2.09 2.15 1k1cA16 GLU 68 HB3 0.01 0.00 0.11 -0.04 1.99 2.08 1k1cA16 GLU 68 HG2 0.00 0.24 0.30 -0.04 2.34 2.84 1k1cA16 GLU 68 HG3 0.00 -0.01 0.14 -0.04 2.34 2.43 1k1cA16 ASP 69 H 0.02 0.02 -0.55 -0.55 8.40 7.35 1k1cA16 ASP 69 HA 0.01 0.26 0.73 -0.75 4.63 4.88 1k1cA16 ASP 69 HB2 0.25 -0.03 -0.02 -0.04 2.71 2.87 1k1cA16 ASP 69 HB3 0.09 -0.02 0.15 -0.04 2.70 2.88 1k1cA16 GLU 70 H -0.06 0.67 -0.45 -0.55 8.60 8.22 1k1cA16 GLU 70 HA -0.13 -0.18 0.02 -0.75 4.29 3.25 1k1cA16 GLU 70 HB2 -0.07 0.36 0.19 -0.04 2.09 2.53 1k1cA16 GLU 70 HB3 -0.06 -0.08 0.10 -0.04 1.99 1.91 1k1cA16 GLU 70 HG2 -0.08 -0.10 -0.17 -0.04 2.34 1.94 1k1cA16 GLU 70 HG3 -0.07 0.21 0.14 -0.04 2.34 2.58 1k1cA16 GLN 71 H -0.08 0.22 0.01 -0.55 8.47 8.08 1k1cA16 GLN 71 HA -0.10 0.02 0.28 -0.75 4.36 3.82 1k1cA16 GLN 71 HB2 -0.06 0.03 0.08 -0.04 2.15 2.17 1k1cA16 GLN 71 HB3 -0.07 0.02 0.05 -0.04 2.02 1.98 1k1cA16 GLN 71 HG2 -0.04 0.03 -0.04 -0.04 2.40 2.31 1k1cA16 GLN 71 HG3 -0.07 0.02 -0.22 -0.04 2.39 2.08 1k1cA16 GLN 71 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.88 1k1cA16 GLN 71 HE22 -0.03 0.03 -0.01 -0.04 7.69 7.63 1k1cA16 GLU 72 H -0.18 0.29 -0.36 -0.55 8.60 7.81 1k1cA16 GLU 72 HA -0.20 0.03 0.39 -0.75 4.29 3.76 1k1cA16 GLU 72 HB2 -0.10 -0.03 0.08 -0.04 2.09 2.00 1k1cA16 GLU 72 HB3 -0.21 0.29 0.21 -0.04 1.99 2.24 1k1cA16 GLU 72 HG2 0.14 -0.01 -0.01 -0.04 2.34 2.43 1k1cA16 GLU 72 HG3 -0.86 0.01 -0.26 -0.04 2.34 1.19 1k1cA16 ALA 73 H -0.57 0.70 -0.09 -0.55 8.40 7.90 1k1cA16 ALA 73 HA -2.48 0.03 0.29 -0.75 4.34 1.43 1k1cA16 ALA 73 HB3 -0.29 0.02 -0.07 -0.04 1.41 1.02 1k1cA16 LEU 74 H -0.29 0.66 -0.22 -0.55 8.37 7.97 1k1cA16 LEU 74 HA -0.17 0.01 0.06 -0.75 4.35 3.50 1k1cA16 LEU 74 HB2 -0.09 0.29 0.15 -0.04 1.64 1.96 1k1cA16 LEU 74 HB3 -0.14 -0.14 -0.26 -0.04 1.64 1.06 1k1cA16 LEU 74 HG -0.16 0.17 -0.01 -0.04 1.64 1.60 1k1cA16 LEU 74 HD13 -0.07 -0.06 -0.23 -0.04 0.93 0.53 1k1cA16 LEU 74 HD23 -0.10 -0.00 -0.43 -0.04 0.89 0.32 1k1cA16 GLU 75 H -0.19 0.55 -0.19 -0.55 8.60 8.22 1k1cA16 GLU 75 HA -0.07 -0.01 0.41 -0.75 4.29 3.87 1k1cA16 GLU 75 HB2 -0.13 0.14 0.24 -0.04 2.09 2.29 1k1cA16 GLU 75 HB3 -0.06 -0.06 0.00 -0.04 1.99 1.83 1k1cA16 GLU 75 HG2 -0.06 -0.08 0.03 -0.04 2.34 2.20 1k1cA16 GLU 75 HG3 -0.10 0.36 0.16 -0.04 2.34 2.73 1k1cA16 LYS 76 H -0.22 0.72 -0.08 -0.55 8.42 8.29 1k1cA16 LYS 76 HA 0.02 -0.01 0.37 -0.75 4.32 3.95 1k1cA16 LYS 76 HB2 -0.09 0.16 0.16 -0.04 1.87 2.06 1k1cA16 LYS 76 HB3 0.21 -0.06 -0.00 -0.04 1.79 1.89 1k1cA16 LYS 76 HG2 -0.27 0.49 0.13 -0.04 1.46 1.77 1k1cA16 LYS 76 HG3 -0.28 -0.10 -0.13 -0.04 1.46 0.91 1k1cA16 LYS 76 HD2 0.05 -0.03 0.01 -0.04 1.69 1.68 1k1cA16 LYS 76 HD3 0.12 -0.03 -0.03 -0.04 1.68 1.70 1k1cA16 LYS 76 HE2 0.41 -0.01 -0.03 -0.04 2.99 3.32 1k1cA16 LYS 76 HE3 0.21 -0.01 -0.01 -0.04 2.99 3.14 1k1cA16 LEU 77 H -0.10 0.67 -0.08 -0.55 8.37 8.32 1k1cA16 LEU 77 HA 0.03 -0.03 0.40 -0.75 4.35 4.00 1k1cA16 LEU 77 HB2 -0.17 0.19 0.17 -0.04 1.64 1.79 1k1cA16 LEU 77 HB3 -0.30 -0.06 0.02 -0.04 1.64 1.25 1k1cA16 LEU 77 HG -0.25 -0.02 0.00 -0.04 1.64 1.34 1k1cA16 LEU 77 HD13 -0.79 0.07 -0.02 -0.04 0.93 0.16 1k1cA16 LEU 77 HD23 0.02 -0.01 -0.04 -0.04 0.89 0.83 1k1cA16 ALA 78 H -0.05 0.76 0.04 -0.55 8.40 8.60 1k1cA16 ALA 78 HA 0.03 -0.08 0.38 -0.75 4.34 3.92 1k1cA16 ALA 78 HB3 -0.01 0.01 0.10 -0.04 1.41 1.47 1k1cA16 ALA 79 H 0.02 0.62 -0.31 -0.55 8.40 8.19 1k1cA16 ALA 79 HA 0.03 -0.01 0.51 -0.75 4.34 4.12 1k1cA16 ALA 79 HB3 0.05 0.06 0.14 -0.04 1.41 1.62 1k1cA16 TYR 80 H 0.18 0.66 0.02 -0.55 8.29 8.59 1k1cA16 TYR 80 HA 0.04 -0.00 0.30 -0.75 4.56 4.14 1k1cA16 TYR 80 HB2 0.05 0.06 0.12 -0.04 3.06 3.25 1k1cA16 TYR 80 HB3 0.06 0.07 0.21 -0.04 2.98 3.29 1k1cA16 TYR 80 HD2 0.12 0.01 -0.03 -0.04 7.15 7.21 1k1cA16 TYR 80 HE2 0.08 0.13 0.09 -0.04 6.85 7.11 1k1cA16 VAL 81 H 0.12 0.77 0.02 -0.55 8.24 8.60 1k1cA16 VAL 81 HA -0.07 -0.08 0.32 -0.75 4.13 3.54 1k1cA16 VAL 81 HB 0.18 -0.17 -0.00 -0.04 2.12 2.08 1k1cA16 VAL 81 HG13 0.51 0.11 0.02 -0.04 0.97 1.58 1k1cA16 VAL 81 HG23 0.09 0.07 -0.08 -0.04 0.95 0.98 1k1cA16 GLN 82 H -0.01 0.38 -0.29 -0.55 8.47 8.00 1k1cA16 GLN 82 HA -0.02 0.32 0.86 -0.75 4.36 4.77 1k1cA16 GLN 82 HB2 -0.00 -0.10 0.13 -0.04 2.15 2.13 1k1cA16 GLN 82 HB3 0.01 -0.16 0.06 -0.04 2.02 1.89 1k1cA16 GLN 82 HG2 0.01 0.53 0.22 -0.04 2.40 3.12 1k1cA16 GLN 82 HG3 -0.01 0.10 0.01 -0.04 2.39 2.45 1k1cA16 GLN 82 HE21 0.00 -0.04 0.01 -0.04 6.97 6.90 1k1cA16 GLN 82 HE22 -0.00 -0.02 -0.06 -0.04 7.69 7.57 1k1cA16 GLU 83 H -0.07 0.26 -0.14 -0.55 8.60 8.11 1k1cA16 GLU 83 HA -0.02 -0.01 0.29 -0.75 4.29 3.80 1k1cA16 GLU 83 HB2 -0.01 -0.09 0.06 -0.04 2.09 2.01 1k1cA16 GLU 83 HB3 -0.02 0.52 0.25 -0.04 1.99 2.70 1k1cA16 GLU 83 HG2 -0.22 0.33 0.12 -0.04 2.34 2.52 1k1cA16 GLU 83 HG3 -0.09 -0.10 -0.02 -0.04 2.34 2.09 1k1cA16 GLU 84 H -0.08 0.04 -0.25 -0.55 8.60 7.76 1k1cA16 GLU 84 HA -0.02 0.22 0.93 -0.75 4.29 4.67 1k1cA16 GLU 84 HB2 -0.02 0.02 0.11 -0.04 2.09 2.16 1k1cA16 GLU 84 HB3 -0.02 0.05 -0.08 -0.04 1.99 1.90 1k1cA16 GLU 84 HG2 -0.08 -0.01 0.02 -0.04 2.34 2.22 1k1cA16 GLU 84 HG3 -0.05 -0.05 0.09 -0.04 2.34 2.29 1k1cA16 VAL 85 H -0.04 0.22 0.02 -0.55 8.24 7.89 1k1cA16 VAL 85 HA -0.03 0.21 0.26 -0.75 4.13 3.81 1k1cA16 VAL 85 HB -0.02 0.02 0.07 -0.04 2.12 2.15 1k1cA16 VAL 85 HG13 -0.01 0.03 -0.09 -0.04 0.97 0.85 1k1cA16 VAL 85 HG23 -0.01 -0.02 -0.04 -0.04 0.95 0.84