============================================================================= 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. TYR 4 0.840 -3.145 -3.865 1.748 -99.200 -91.000 TYR 11 0.840 5.697 0.521 -1.917 -99.200 -91.000 TYR 13 0.840 0.429 -0.221 3.962 -99.200 -91.000 PHE 30 1.000 -3.384 1.243 0.306 -99.200 -91.000 TRP 37 1.040 0.408 5.818 2.479 -99.200 -91.000 TRP6 37 1.020 0.462 4.296 0.692 -99.200 -91.000 PHE 49 1.000 -0.391 0.578 -2.822 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkdA15 MET 1 HA -0.05 -0.01 0.21 -0.75 4.52 3.91 2kkdA15 MET 1 HB2 -0.04 -0.01 0.07 -0.04 2.15 2.12 2kkdA15 MET 1 HB3 -0.05 -0.14 0.07 -0.04 2.03 1.87 2kkdA15 MET 1 HG2 -0.03 0.03 -0.06 -0.04 2.63 2.53 2kkdA15 MET 1 HG3 -0.02 -0.00 0.01 -0.04 2.56 2.51 2kkdA15 MET 1 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 2kkdA15 LYS 2 H -0.11 0.03 0.07 -0.55 8.42 7.85 2kkdA15 LYS 2 HA -0.35 -0.03 0.31 -0.75 4.32 3.50 2kkdA15 LYS 2 HB2 -0.14 0.05 0.12 -0.04 1.87 1.86 2kkdA15 LYS 2 HB3 -0.24 -0.18 0.20 -0.04 1.79 1.53 2kkdA15 LYS 2 HG2 -0.08 0.02 0.05 -0.04 1.46 1.41 2kkdA15 LYS 2 HG3 -0.08 0.02 0.05 -0.04 1.46 1.42 2kkdA15 LYS 2 HD2 -0.02 0.00 0.05 -0.04 1.69 1.68 2kkdA15 LYS 2 HD3 -0.26 -0.03 0.09 -0.04 1.68 1.44 2kkdA15 LYS 2 HE2 0.02 0.05 -0.01 -0.04 2.99 3.00 2kkdA15 LYS 2 HE3 0.13 -0.10 0.01 -0.04 2.99 2.99 2kkdA15 LYS 3 H -0.60 -0.05 0.15 -0.55 8.42 7.37 2kkdA15 LYS 3 HA -0.36 0.02 0.55 -0.75 4.32 3.77 2kkdA15 LYS 3 HB2 -0.17 0.24 -0.07 -0.04 1.87 1.84 2kkdA15 LYS 3 HB3 -0.13 0.05 0.09 -0.04 1.79 1.76 2kkdA15 LYS 3 HG2 -0.20 -0.16 -0.01 -0.04 1.46 1.06 2kkdA15 LYS 3 HG3 -0.12 0.03 -0.06 -0.04 1.46 1.27 2kkdA15 LYS 3 HD2 -0.13 0.18 0.12 -0.04 1.69 1.82 2kkdA15 LYS 3 HD3 -0.15 -0.17 0.13 -0.04 1.68 1.45 2kkdA15 LYS 3 HE2 -0.08 -0.05 -0.00 -0.04 2.99 2.82 2kkdA15 LYS 3 HE3 -0.07 0.05 -0.01 -0.04 2.99 2.91 2kkdA15 TYR 4 H -0.01 0.06 0.20 -0.55 8.29 7.99 2kkdA15 TYR 4 HA 0.01 0.05 1.03 -0.75 4.56 4.90 2kkdA15 TYR 4 HB2 -0.02 -0.07 -0.06 -0.04 3.06 2.87 2kkdA15 TYR 4 HB3 -0.06 0.08 -0.25 -0.04 2.98 2.71 2kkdA15 TYR 4 HD2 0.01 0.05 -0.09 -0.04 7.15 7.08 2kkdA15 TYR 4 HE2 0.02 0.04 -0.04 -0.04 6.85 6.83 2kkdA15 VAL 5 H 0.33 0.51 0.31 -0.55 8.24 8.84 2kkdA15 VAL 5 HA 0.30 -0.01 0.66 -0.75 4.13 4.32 2kkdA15 VAL 5 HB 0.07 -0.13 0.03 -0.04 2.12 2.05 2kkdA15 VAL 5 HG13 0.04 0.08 0.08 -0.04 0.97 1.13 2kkdA15 VAL 5 HG23 0.06 -0.05 -0.07 -0.04 0.95 0.85 2kkdA15 CYS 6 H -0.01 0.27 0.16 -0.55 8.50 8.37 2kkdA15 CYS 6 HA -1.10 0.01 0.59 -0.75 4.58 3.33 2kkdA15 CYS 6 HB2 -0.70 -0.17 0.03 -0.04 2.97 2.09 2kkdA15 CYS 6 HB3 -0.06 0.23 -0.00 -0.04 2.97 3.10 2kkdA15 THR 7 H -0.22 0.41 0.36 -0.55 8.28 8.28 2kkdA15 THR 7 HA -0.05 0.16 0.62 -0.75 4.39 4.36 2kkdA15 THR 7 HB -0.03 -0.02 0.02 -0.04 4.32 4.25 2kkdA15 THR 7 HG23 -0.04 0.03 -0.11 -0.04 1.22 1.06 2kkdA15 VAL 8 H -0.07 0.06 0.15 -0.55 8.24 7.84 2kkdA15 VAL 8 HA -0.03 0.05 0.36 -0.75 4.13 3.75 2kkdA15 VAL 8 HB -0.05 -0.11 0.09 -0.04 2.12 2.01 2kkdA15 VAL 8 HG13 -0.02 0.01 -0.02 -0.04 0.97 0.89 2kkdA15 VAL 8 HG23 -0.03 0.01 0.14 -0.04 0.95 1.02 2kkdA15 CYS 9 H -0.06 0.00 -0.37 -0.55 8.50 7.53 2kkdA15 CYS 9 HA -0.00 0.24 0.87 -0.75 4.58 4.93 2kkdA15 CYS 9 HB2 0.00 0.00 0.02 -0.04 2.97 2.95 2kkdA15 CYS 9 HB3 -0.02 -0.05 -0.17 -0.04 2.97 2.68 2kkdA15 GLY 10 H 0.04 0.04 0.06 -0.55 8.43 8.02 2kkdA15 GLY 10 HA2 0.04 0.20 0.40 -0.51 4.01 4.15 2kkdA15 GLY 10 HA3 0.07 -0.09 0.42 -0.51 4.01 3.89 2kkdA15 TYR 11 H 0.17 0.02 0.08 -0.55 8.29 8.01 2kkdA15 TYR 11 HA 0.10 0.03 0.34 -0.75 4.56 4.27 2kkdA15 TYR 11 HB2 0.07 -0.06 -0.22 -0.04 3.06 2.82 2kkdA15 TYR 11 HB3 0.09 0.20 -0.34 -0.04 2.98 2.89 2kkdA15 TYR 11 HD2 0.29 0.01 -0.05 -0.04 7.15 7.37 2kkdA15 TYR 11 HE2 0.45 0.00 -0.07 -0.04 6.85 7.19 2kkdA15 GLU 12 H -1.17 0.18 0.13 -0.55 8.60 7.20 2kkdA15 GLU 12 HA 0.04 0.12 0.63 -0.75 4.29 4.32 2kkdA15 GLU 12 HB2 -0.01 0.16 0.12 -0.04 2.09 2.31 2kkdA15 GLU 12 HB3 -0.01 0.14 -0.14 -0.04 1.99 1.94 2kkdA15 GLU 12 HG2 -0.09 -0.14 0.01 -0.04 2.34 2.08 2kkdA15 GLU 12 HG3 -0.07 -0.02 -0.16 -0.04 2.34 2.05 2kkdA15 TYR 13 H 0.26 0.18 0.04 -0.55 8.29 8.22 2kkdA15 TYR 13 HA -0.00 0.16 0.76 -0.75 4.56 4.73 2kkdA15 TYR 13 HB2 0.06 0.02 -0.03 -0.04 3.06 3.06 2kkdA15 TYR 13 HB3 0.10 -0.07 0.05 -0.04 2.98 3.01 2kkdA15 TYR 13 HD2 0.08 -0.03 -0.03 -0.04 7.15 7.13 2kkdA15 TYR 13 HE2 -0.07 -0.03 -0.28 -0.04 6.85 6.43 2kkdA15 ASP 14 H -0.19 0.30 0.18 -0.55 8.40 8.14 2kkdA15 ASP 14 HA -0.28 0.26 1.06 -0.75 4.63 4.92 2kkdA15 ASP 14 HB2 -0.07 0.09 0.18 -0.04 2.71 2.87 2kkdA15 ASP 14 HB3 -0.14 -0.18 0.09 -0.04 2.70 2.43 2kkdA15 PRO 15 HA -0.38 0.13 0.48 -0.51 4.44 4.16 2kkdA15 PRO 15 HB2 -0.02 0.23 0.05 -0.04 2.28 2.50 2kkdA15 PRO 15 HB3 0.15 -0.21 0.19 -0.04 2.02 2.10 2kkdA15 PRO 15 HG2 -0.15 0.07 0.15 -0.04 2.03 2.06 2kkdA15 PRO 15 HG3 -0.10 -0.06 0.15 -0.04 2.03 1.98 2kkdA15 PRO 15 HD2 -0.24 0.10 0.32 -0.04 3.68 3.82 2kkdA15 PRO 15 HD3 -0.31 0.35 0.20 -0.04 3.65 3.85 2kkdA15 ALA 16 H -0.16 0.15 -0.00 -0.55 8.40 7.85 2kkdA15 ALA 16 HA -0.06 0.11 0.57 -0.75 4.34 4.21 2kkdA15 ALA 16 HB3 -0.07 0.03 0.09 -0.04 1.41 1.42 2kkdA15 GLU 17 H -0.13 0.02 -0.89 -0.55 8.60 7.05 2kkdA15 GLU 17 HA -0.02 0.23 0.98 -0.75 4.29 4.72 2kkdA15 GLU 17 HB2 -0.05 -0.07 -0.09 -0.04 2.09 1.84 2kkdA15 GLU 17 HB3 -0.03 0.08 0.05 -0.04 1.99 2.04 2kkdA15 GLU 17 HG2 0.02 -0.01 -0.06 -0.04 2.34 2.24 2kkdA15 GLU 17 HG3 0.02 0.02 -0.09 -0.04 2.34 2.24 2kkdA15 GLY 18 H -0.11 0.86 0.25 -0.55 8.43 8.88 2kkdA15 GLY 18 HA2 0.10 0.05 0.14 -0.51 4.01 3.78 2kkdA15 GLY 18 HA3 0.07 0.26 0.46 -0.51 4.01 4.29 2kkdA15 ASP 19 H 0.15 0.34 0.03 -0.55 8.40 8.38 2kkdA15 ASP 19 HA 0.25 0.14 0.49 -0.75 4.63 4.76 2kkdA15 ASP 19 HB2 0.48 0.09 -0.40 -0.04 2.71 2.84 2kkdA15 ASP 19 HB3 0.45 -0.11 0.03 -0.04 2.70 3.03 2kkdA15 PRO 20 HA 0.08 0.10 0.59 -0.51 4.44 4.71 2kkdA15 PRO 20 HB2 0.06 0.09 -0.04 -0.04 2.28 2.35 2kkdA15 PRO 20 HB3 0.06 0.07 0.09 -0.04 2.02 2.20 2kkdA15 PRO 20 HG2 0.08 0.06 0.08 -0.04 2.03 2.21 2kkdA15 PRO 20 HG3 0.07 0.09 0.05 -0.04 2.03 2.21 2kkdA15 PRO 20 HD2 0.16 0.09 0.21 -0.04 3.68 4.10 2kkdA15 PRO 20 HD3 0.13 0.19 0.08 -0.04 3.65 4.01 2kkdA15 ASP 21 H 0.11 0.12 -0.03 -0.55 8.40 8.05 2kkdA15 ASP 21 HA 0.02 0.07 0.30 -0.75 4.63 4.27 2kkdA15 ASP 21 HB2 0.07 -0.04 0.13 -0.04 2.71 2.83 2kkdA15 ASP 21 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 2kkdA15 ASN 22 H 0.13 -0.12 -0.62 -0.55 8.53 7.37 2kkdA15 ASN 22 HA 0.01 0.23 0.95 -0.75 4.76 5.20 2kkdA15 ASN 22 HB2 0.29 -0.09 -0.04 -0.04 2.88 3.01 2kkdA15 ASN 22 HB3 0.15 0.04 -0.11 -0.04 2.79 2.83 2kkdA15 ASN 22 HD21 -0.16 0.11 -0.01 -0.04 7.03 6.93 2kkdA15 ASN 22 HD22 0.02 -0.03 -0.11 -0.04 7.74 7.58 2kkdA15 GLY 23 H 0.14 0.23 0.05 -0.55 8.43 8.31 2kkdA15 GLY 23 HA2 0.07 -0.07 0.43 -0.51 4.01 3.93 2kkdA15 GLY 23 HA3 0.05 0.18 0.93 -0.51 4.01 4.67 2kkdA15 VAL 24 H 0.09 0.19 0.12 -0.55 8.24 8.09 2kkdA15 VAL 24 HA 0.03 0.20 0.87 -0.75 4.13 4.48 2kkdA15 VAL 24 HB 0.14 -0.22 0.06 -0.04 2.12 2.06 2kkdA15 VAL 24 HG13 0.06 0.11 -0.09 -0.04 0.97 1.01 2kkdA15 VAL 24 HG23 -0.01 0.02 -0.21 -0.04 0.95 0.71 2kkdA15 LYS 25 H 0.02 0.12 0.14 -0.55 8.42 8.14 2kkdA15 LYS 25 HA 0.03 0.18 0.75 -0.75 4.32 4.52 2kkdA15 LYS 25 HB2 0.01 -0.05 0.09 -0.04 1.87 1.87 2kkdA15 LYS 25 HB3 0.01 0.14 0.09 -0.04 1.79 1.99 2kkdA15 LYS 25 HG2 0.01 0.03 0.03 -0.04 1.46 1.49 2kkdA15 LYS 25 HG3 0.02 -0.05 -0.14 -0.04 1.46 1.25 2kkdA15 LYS 25 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 2kkdA15 LYS 25 HD3 0.01 0.01 -0.00 -0.04 1.68 1.65 2kkdA15 LYS 25 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.85 2kkdA15 LYS 25 HE3 0.01 0.01 -0.02 -0.04 2.99 2.94 2kkdA15 PRO 26 HA -0.01 -0.08 -0.21 -0.51 4.44 3.63 2kkdA15 PRO 26 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 2kkdA15 PRO 26 HB3 -0.01 0.02 0.22 -0.04 2.02 2.22 2kkdA15 PRO 26 HG2 0.00 -0.02 0.10 -0.04 2.03 2.06 2kkdA15 PRO 26 HG3 0.01 0.00 0.14 -0.04 2.03 2.14 2kkdA15 PRO 26 HD2 0.01 0.03 0.22 -0.04 3.68 3.90 2kkdA15 PRO 26 HD3 0.02 0.11 0.28 -0.04 3.65 4.02 2kkdA15 GLY 27 H -0.04 0.04 0.17 -0.55 8.43 8.05 2kkdA15 GLY 27 HA2 -0.03 -0.12 0.33 -0.51 4.01 3.68 2kkdA15 GLY 27 HA3 -0.01 0.09 0.59 -0.51 4.01 4.16 2kkdA15 THR 28 H -0.00 0.17 -0.64 -0.55 8.28 7.26 2kkdA15 THR 28 HA 0.00 0.02 0.35 -0.75 4.39 4.01 2kkdA15 THR 28 HB 0.03 0.09 -0.01 -0.04 4.32 4.38 2kkdA15 THR 28 HG23 -0.02 -0.02 -0.04 -0.04 1.22 1.09 2kkdA15 SER 29 H 0.01 0.17 0.15 -0.55 8.46 8.25 2kkdA15 SER 29 HA 0.17 0.21 0.99 -0.75 4.49 5.11 2kkdA15 SER 29 HB2 0.14 -0.00 0.09 -0.04 3.95 4.13 2kkdA15 SER 29 HB3 0.06 0.16 0.00 -0.04 3.93 4.11 2kkdA15 PHE 30 H 0.29 0.20 0.10 -0.55 8.34 8.37 2kkdA15 PHE 30 HA -0.58 0.10 0.27 -0.75 4.62 3.66 2kkdA15 PHE 30 HB2 -0.94 -0.03 0.04 -0.04 3.15 2.18 2kkdA15 PHE 30 HB3 -1.13 0.03 -0.02 -0.04 3.06 1.90 2kkdA15 PHE 30 HD2 -1.01 -0.01 -0.24 -0.04 7.28 5.98 2kkdA15 PHE 30 HE2 -1.19 0.04 -0.08 -0.04 7.38 6.12 2kkdA15 PHE 30 HZ 0.17 -0.04 0.03 -0.04 7.32 7.43 2kkdA15 ASP 31 H 0.02 -0.02 -0.55 -0.55 8.40 7.30 2kkdA15 ASP 31 HA 0.01 0.17 0.46 -0.75 4.63 4.51 2kkdA15 ASP 31 HB2 0.05 -0.05 0.02 -0.04 2.71 2.69 2kkdA15 ASP 31 HB3 0.01 0.02 -0.09 -0.04 2.70 2.60 2kkdA15 ASP 32 H -0.09 0.50 -0.27 -0.55 8.40 8.00 2kkdA15 ASP 32 HA -0.07 0.19 0.74 -0.75 4.63 4.74 2kkdA15 ASP 32 HB2 -0.04 -0.14 0.16 -0.04 2.71 2.65 2kkdA15 ASP 32 HB3 -0.06 -0.01 0.15 -0.04 2.70 2.74 2kkdA15 LEU 33 H -0.31 0.17 -0.68 -0.55 8.37 7.00 2kkdA15 LEU 33 HA -0.33 0.06 0.49 -0.75 4.35 3.82 2kkdA15 LEU 33 HB2 -0.92 0.32 0.10 -0.04 1.64 1.10 2kkdA15 LEU 33 HB3 -0.77 0.00 0.05 -0.04 1.64 0.88 2kkdA15 LEU 33 HG -0.80 -0.05 -0.13 -0.04 1.64 0.61 2kkdA15 LEU 33 HD13 -3.09 -0.01 -0.03 -0.04 0.93 -2.24 2kkdA15 LEU 33 HD23 -0.91 -0.01 -0.08 -0.04 0.89 -0.15 2kkdA15 PRO 34 HA -0.04 0.19 0.50 -0.51 4.44 4.58 2kkdA15 PRO 34 HB2 0.03 -0.18 0.07 -0.04 2.28 2.16 2kkdA15 PRO 34 HB3 -0.00 0.12 0.11 -0.04 2.02 2.21 2kkdA15 PRO 34 HG2 0.15 -0.04 -0.03 -0.04 2.03 2.07 2kkdA15 PRO 34 HG3 0.04 0.16 0.02 -0.04 2.03 2.21 2kkdA15 PRO 34 HD2 -0.18 0.03 0.15 -0.04 3.68 3.63 2kkdA15 PRO 34 HD3 -0.16 0.19 0.18 -0.04 3.65 3.82 2kkdA15 ALA 35 H -0.00 0.18 0.14 -0.55 8.40 8.18 2kkdA15 ALA 35 HA 0.02 0.21 0.67 -0.75 4.34 4.48 2kkdA15 ALA 35 HB3 0.01 0.02 0.12 -0.04 1.41 1.52 2kkdA15 ASP 36 H 0.05 -0.03 -0.44 -0.55 8.40 7.43 2kkdA15 ASP 36 HA 0.02 0.26 0.91 -0.75 4.63 5.06 2kkdA15 ASP 36 HB2 0.02 -0.09 -0.02 -0.04 2.71 2.58 2kkdA15 ASP 36 HB3 0.01 0.04 -0.02 -0.04 2.70 2.70 2kkdA15 TRP 37 H 0.16 0.16 -0.27 -0.55 7.97 7.47 2kkdA15 TRP 37 HA -0.09 0.14 0.58 -0.75 4.62 4.50 2kkdA15 TRP 37 HB2 -0.19 -0.03 0.03 -0.04 3.23 3.00 2kkdA15 TRP 37 HB3 -0.29 0.10 0.01 -0.04 3.23 3.01 2kkdA15 TRP 37 HD1 -0.14 0.02 -0.07 -0.04 7.22 6.98 2kkdA15 TRP 37 HE1 -0.11 -0.08 -0.09 -0.04 10.20 9.89 2kkdA15 TRP 37 HE3 -0.22 -0.02 -0.52 -0.04 7.59 6.79 2kkdA15 TRP 37 HZ2 0.02 -0.02 -0.10 -0.04 7.44 7.31 2kkdA15 TRP 37 HZ3 0.42 -0.03 -0.23 -0.04 7.13 7.26 2kkdA15 TRP 37 HH2 0.23 -0.05 -0.17 -0.04 7.19 7.16 2kkdA15 VAL 38 H -1.10 0.27 0.10 -0.55 8.24 6.96 2kkdA15 VAL 38 HA 0.01 -0.07 0.52 -0.75 4.13 3.84 2kkdA15 VAL 38 HB -0.12 0.57 -0.07 -0.04 2.12 2.46 2kkdA15 VAL 38 HG13 0.01 -0.06 -0.13 -0.04 0.97 0.75 2kkdA15 VAL 38 HG23 -0.23 0.01 -0.15 -0.04 0.95 0.54 2kkdA15 CYS 39 H 0.08 0.31 -0.10 -0.55 8.50 8.25 2kkdA15 CYS 39 HA 0.01 0.06 0.24 -0.75 4.58 4.15 2kkdA15 CYS 39 HB2 0.25 0.08 -0.01 -0.04 2.97 3.26 2kkdA15 CYS 39 HB3 -0.02 0.02 0.04 -0.04 2.97 2.97 2kkdA15 PRO 40 HA -0.28 0.16 0.44 -0.51 4.44 4.24 2kkdA15 PRO 40 HB2 -0.16 0.00 0.24 -0.04 2.28 2.31 2kkdA15 PRO 40 HB3 -0.29 0.07 0.11 -0.04 2.02 1.88 2kkdA15 PRO 40 HG2 0.01 -0.02 0.06 -0.04 2.03 2.04 2kkdA15 PRO 40 HG3 -0.28 -0.02 0.05 -0.04 2.03 1.74 2kkdA15 PRO 40 HD2 -0.08 0.00 0.05 -0.04 3.68 3.61 2kkdA15 PRO 40 HD3 -1.13 0.14 -0.02 -0.04 3.65 2.60 2kkdA15 VAL 41 H -0.27 0.30 -0.56 -0.55 8.24 7.16 2kkdA15 VAL 41 HA -0.20 0.23 0.77 -0.75 4.13 4.18 2kkdA15 VAL 41 HB -0.35 -0.10 -0.11 -0.04 2.12 1.53 2kkdA15 VAL 41 HG13 -0.09 0.00 -0.09 -0.04 0.97 0.76 2kkdA15 VAL 41 HG23 -1.12 0.08 -0.39 -0.04 0.95 -0.52 2kkdA15 CYS 42 H -0.16 -0.06 0.12 -0.55 8.50 7.86 2kkdA15 CYS 42 HA -0.07 0.30 0.95 -0.75 4.58 5.00 2kkdA15 CYS 42 HB2 -0.05 0.08 0.04 -0.04 2.97 3.01 2kkdA15 CYS 42 HB3 -0.06 -0.00 -0.08 -0.04 2.97 2.79 2kkdA15 GLY 43 H -0.13 0.12 0.19 -0.55 8.43 8.07 2kkdA15 GLY 43 HA2 -0.13 0.08 0.23 -0.51 4.01 3.69 2kkdA15 GLY 43 HA3 -0.08 0.20 0.79 -0.51 4.01 4.41 2kkdA15 ALA 44 H -0.06 -0.01 -0.16 -0.55 8.40 7.62 2kkdA15 ALA 44 HA -0.01 0.10 0.33 -0.75 4.34 4.00 2kkdA15 ALA 44 HB3 -0.04 0.00 0.10 -0.04 1.41 1.44 2kkdA15 PRO 45 HA 0.09 0.26 0.65 -0.51 4.44 4.92 2kkdA15 PRO 45 HB2 0.10 -0.14 0.08 -0.04 2.28 2.28 2kkdA15 PRO 45 HB3 0.05 0.15 0.13 -0.04 2.02 2.31 2kkdA15 PRO 45 HG2 0.06 0.01 0.04 -0.04 2.03 2.09 2kkdA15 PRO 45 HG3 0.03 0.10 0.07 -0.04 2.03 2.19 2kkdA15 PRO 45 HD2 0.03 0.05 0.22 -0.04 3.68 3.93 2kkdA15 PRO 45 HD3 0.01 0.16 0.18 -0.04 3.65 3.95 2kkdA15 LYS 46 H 0.26 0.45 0.23 -0.55 8.42 8.80 2kkdA15 LYS 46 HA 0.97 0.00 0.29 -0.75 4.32 4.83 2kkdA15 LYS 46 HB2 0.08 -0.01 0.02 -0.04 1.87 1.92 2kkdA15 LYS 46 HB3 0.45 0.22 -0.01 -0.04 1.79 2.41 2kkdA15 LYS 46 HG2 0.09 0.12 0.01 -0.04 1.46 1.65 2kkdA15 LYS 46 HG3 0.18 -0.15 -0.04 -0.04 1.46 1.41 2kkdA15 LYS 46 HD2 0.11 -0.02 -0.16 -0.04 1.69 1.58 2kkdA15 LYS 46 HD3 0.34 -0.06 -0.28 -0.04 1.68 1.64 2kkdA15 LYS 46 HE2 -0.08 0.02 -0.03 -0.04 2.99 2.85 2kkdA15 LYS 46 HE3 -0.44 -0.05 -0.05 -0.04 2.99 2.42 2kkdA15 SER 47 H 0.19 0.04 -0.45 -0.55 8.46 7.69 2kkdA15 SER 47 HA 0.16 0.14 0.42 -0.75 4.49 4.46 2kkdA15 SER 47 HB2 0.10 -0.03 0.06 -0.04 3.95 4.04 2kkdA15 SER 47 HB3 0.08 0.02 -0.05 -0.04 3.93 3.93 2kkdA15 GLU 48 H 0.21 0.60 -0.63 -0.55 8.60 8.24 2kkdA15 GLU 48 HA 0.04 0.23 0.87 -0.75 4.29 4.68 2kkdA15 GLU 48 HB2 0.03 0.11 0.13 -0.04 2.09 2.32 2kkdA15 GLU 48 HB3 -0.02 -0.19 0.26 -0.04 1.99 2.01 2kkdA15 GLU 48 HG2 0.03 0.10 -0.13 -0.04 2.34 2.30 2kkdA15 GLU 48 HG3 0.05 -0.04 -0.04 -0.04 2.34 2.27 2kkdA15 PHE 49 H 0.18 0.36 -0.41 -0.55 8.34 7.92 2kkdA15 PHE 49 HA -0.02 0.19 0.96 -0.75 4.62 5.00 2kkdA15 PHE 49 HB2 -0.02 0.30 0.06 -0.04 3.15 3.45 2kkdA15 PHE 49 HB3 -0.98 -0.05 -0.14 -0.04 3.06 1.85 2kkdA15 PHE 49 HD2 0.28 0.01 -0.20 -0.04 7.28 7.32 2kkdA15 PHE 49 HE2 0.52 -0.07 -0.21 -0.04 7.38 7.58 2kkdA15 PHE 49 HZ 0.82 -0.04 -0.16 -0.04 7.32 7.90 2kkdA15 GLU 50 H 0.11 0.54 0.23 -0.55 8.60 8.93 2kkdA15 GLU 50 HA 0.03 0.16 0.85 -0.75 4.29 4.58 2kkdA15 GLU 50 HB2 0.03 0.04 -0.12 -0.04 2.09 2.00 2kkdA15 GLU 50 HB3 0.03 0.04 -0.06 -0.04 1.99 1.96 2kkdA15 GLU 50 HG2 0.03 0.02 -0.42 -0.04 2.34 1.94 2kkdA15 GLU 50 HG3 0.04 -0.09 -0.00 -0.04 2.34 2.25 2kkdA15 ALA 51 H 0.09 0.16 0.10 -0.55 8.40 8.20 2kkdA15 ALA 51 HA 0.14 -0.04 0.58 -0.75 4.34 4.27 2kkdA15 ALA 51 HB3 0.09 0.08 0.08 -0.04 1.41 1.62 2kkdA15 ALA 52 H 0.03 0.12 0.29 -0.55 8.40 8.29 2kkdA15 ALA 52 HA -0.01 0.12 0.23 -0.75 4.34 3.92 2kkdA15 ALA 52 HB3 0.01 0.02 -0.09 -0.04 1.41 1.32