============================================================================= 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 -3.458 -3.974 1.292 -99.200 -91.000 TYR 11 0.840 5.657 0.732 -0.955 -99.200 -91.000 TYR 13 0.840 0.539 -0.539 3.606 -99.200 -91.000 PHE 30 1.000 -3.498 1.258 0.227 -99.200 -91.000 TRP 37 1.040 0.231 5.942 2.533 -99.200 -91.000 TRP6 37 1.020 0.221 4.491 0.687 -99.200 -91.000 PHE 49 1.000 -0.414 0.412 -3.139 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kkdA1 MET 1 HA -0.08 -0.06 0.19 -0.75 4.52 3.82 2kkdA1 MET 1 HB2 -0.04 0.00 0.08 -0.04 2.15 2.15 2kkdA1 MET 1 HB3 -0.04 0.02 0.10 -0.04 2.03 2.06 2kkdA1 MET 1 HG2 -0.04 0.02 0.08 -0.04 2.63 2.65 2kkdA1 MET 1 HG3 -0.06 -0.02 0.05 -0.04 2.56 2.50 2kkdA1 MET 1 HE3 -0.03 0.01 0.01 -0.04 2.10 2.05 2kkdA1 LYS 2 H -0.18 0.12 0.12 -0.55 8.42 7.92 2kkdA1 LYS 2 HA -0.24 0.25 0.85 -0.75 4.32 4.43 2kkdA1 LYS 2 HB2 -0.17 -0.02 0.05 -0.04 1.87 1.69 2kkdA1 LYS 2 HB3 -0.34 -0.07 0.15 -0.04 1.79 1.48 2kkdA1 LYS 2 HG2 0.01 -0.03 -0.01 -0.04 1.46 1.39 2kkdA1 LYS 2 HG3 -0.07 0.21 -0.27 -0.04 1.46 1.28 2kkdA1 LYS 2 HD2 -0.03 0.08 -0.16 -0.04 1.69 1.53 2kkdA1 LYS 2 HD3 0.03 -0.06 -0.05 -0.04 1.68 1.55 2kkdA1 LYS 2 HE2 0.03 -0.04 -0.04 -0.04 2.99 2.90 2kkdA1 LYS 2 HE3 -0.00 0.04 -0.07 -0.04 2.99 2.92 2kkdA1 LYS 3 H -0.24 0.06 -0.01 -0.55 8.42 7.68 2kkdA1 LYS 3 HA -0.27 0.10 0.50 -0.75 4.32 3.90 2kkdA1 LYS 3 HB2 -0.11 -0.03 0.14 -0.04 1.87 1.83 2kkdA1 LYS 3 HB3 -0.08 0.08 0.09 -0.04 1.79 1.84 2kkdA1 LYS 3 HG2 -0.11 0.07 0.22 -0.04 1.46 1.59 2kkdA1 LYS 3 HG3 -0.12 -0.09 0.16 -0.04 1.46 1.36 2kkdA1 LYS 3 HD2 -0.06 0.00 0.04 -0.04 1.69 1.63 2kkdA1 LYS 3 HD3 -0.06 0.04 0.01 -0.04 1.68 1.63 2kkdA1 LYS 3 HE2 -0.07 -0.03 0.02 -0.04 2.99 2.87 2kkdA1 LYS 3 HE3 -0.07 -0.03 0.06 -0.04 2.99 2.91 2kkdA1 TYR 4 H -0.14 0.01 0.29 -0.55 8.29 7.90 2kkdA1 TYR 4 HA 0.01 0.01 0.89 -0.75 4.56 4.72 2kkdA1 TYR 4 HB2 -0.16 -0.09 0.04 -0.04 3.06 2.81 2kkdA1 TYR 4 HB3 -0.09 0.12 -0.08 -0.04 2.98 2.89 2kkdA1 TYR 4 HD2 -0.05 -0.09 -0.06 -0.04 7.15 6.91 2kkdA1 TYR 4 HE2 0.06 -0.06 0.00 -0.04 6.85 6.81 2kkdA1 VAL 5 H 0.39 0.60 0.39 -0.55 8.24 9.07 2kkdA1 VAL 5 HA 0.38 0.03 0.45 -0.75 4.13 4.23 2kkdA1 VAL 5 HB 0.10 0.02 -0.06 -0.04 2.12 2.14 2kkdA1 VAL 5 HG13 0.05 0.04 -0.05 -0.04 0.97 0.97 2kkdA1 VAL 5 HG23 0.09 0.00 -0.17 -0.04 0.95 0.83 2kkdA1 CYS 6 H 0.02 -0.19 0.17 -0.55 8.50 7.95 2kkdA1 CYS 6 HA -1.15 0.33 0.77 -0.75 4.58 3.78 2kkdA1 CYS 6 HB2 -0.57 0.18 0.13 -0.04 2.97 2.66 2kkdA1 CYS 6 HB3 -0.07 -0.37 0.30 -0.04 2.97 2.78 2kkdA1 THR 7 H -0.26 0.60 0.26 -0.55 8.28 8.34 2kkdA1 THR 7 HA -0.06 0.19 0.77 -0.75 4.39 4.54 2kkdA1 THR 7 HB -0.04 0.01 0.14 -0.04 4.32 4.39 2kkdA1 THR 7 HG23 -0.06 0.03 -0.15 -0.04 1.22 1.01 2kkdA1 VAL 8 H -0.08 -0.18 -0.44 -0.55 8.24 6.99 2kkdA1 VAL 8 HA -0.03 0.24 0.68 -0.75 4.13 4.27 2kkdA1 VAL 8 HB -0.05 -0.18 0.03 -0.04 2.12 1.88 2kkdA1 VAL 8 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.92 2kkdA1 VAL 8 HG23 -0.04 0.06 -0.18 -0.04 0.95 0.75 2kkdA1 CYS 9 H -0.04 -0.24 0.07 -0.55 8.50 7.74 2kkdA1 CYS 9 HA 0.00 0.33 0.97 -0.75 4.58 5.12 2kkdA1 CYS 9 HB2 0.01 0.13 -0.02 -0.04 2.97 3.05 2kkdA1 CYS 9 HB3 -0.01 -0.02 -0.10 -0.04 2.97 2.80 2kkdA1 GLY 10 H 0.02 -0.21 0.09 -0.55 8.43 7.78 2kkdA1 GLY 10 HA2 0.04 0.05 0.45 -0.51 4.01 4.04 2kkdA1 GLY 10 HA3 0.05 0.31 0.88 -0.51 4.01 4.75 2kkdA1 TYR 11 H 0.21 -0.15 0.16 -0.55 8.29 7.96 2kkdA1 TYR 11 HA 0.14 0.31 0.91 -0.75 4.56 5.17 2kkdA1 TYR 11 HB2 0.14 0.07 -0.12 -0.04 3.06 3.11 2kkdA1 TYR 11 HB3 0.26 -0.16 0.11 -0.04 2.98 3.15 2kkdA1 TYR 11 HD2 0.42 -0.03 -0.05 -0.04 7.15 7.45 2kkdA1 TYR 11 HE2 0.39 0.01 -0.05 -0.04 6.85 7.16 2kkdA1 GLU 12 H 0.09 0.20 -0.00 -0.55 8.60 8.35 2kkdA1 GLU 12 HA 0.12 0.25 0.53 -0.75 4.29 4.45 2kkdA1 GLU 12 HB2 0.01 0.09 0.05 -0.04 2.09 2.19 2kkdA1 GLU 12 HB3 0.04 -0.02 0.13 -0.04 1.99 2.10 2kkdA1 GLU 12 HG2 0.02 -0.07 0.12 -0.04 2.34 2.37 2kkdA1 GLU 12 HG3 -0.03 0.00 0.00 -0.04 2.34 2.27 2kkdA1 TYR 13 H 0.20 0.11 0.14 -0.55 8.29 8.18 2kkdA1 TYR 13 HA -0.31 0.15 0.66 -0.75 4.56 4.30 2kkdA1 TYR 13 HB2 -0.11 0.06 0.04 -0.04 3.06 3.01 2kkdA1 TYR 13 HB3 0.09 -0.12 0.08 -0.04 2.98 2.99 2kkdA1 TYR 13 HD2 0.32 -0.04 -0.17 -0.04 7.15 7.21 2kkdA1 TYR 13 HE2 0.02 -0.03 -0.18 -0.04 6.85 6.62 2kkdA1 ASP 14 H -0.81 0.28 0.15 -0.55 8.40 7.47 2kkdA1 ASP 14 HA -0.21 0.25 1.07 -0.75 4.63 4.98 2kkdA1 ASP 14 HB2 -0.21 0.09 0.10 -0.04 2.71 2.66 2kkdA1 ASP 14 HB3 -0.22 -0.17 0.14 -0.04 2.70 2.40 2kkdA1 PRO 15 HA 0.15 0.12 0.52 -0.51 4.44 4.72 2kkdA1 PRO 15 HB2 0.13 0.22 0.05 -0.04 2.28 2.63 2kkdA1 PRO 15 HB3 0.47 -0.18 0.16 -0.04 2.02 2.43 2kkdA1 PRO 15 HG2 -0.03 0.07 0.07 -0.04 2.03 2.10 2kkdA1 PRO 15 HG3 -0.02 0.03 -0.07 -0.04 2.03 1.93 2kkdA1 PRO 15 HD2 -0.10 0.08 0.27 -0.04 3.68 3.89 2kkdA1 PRO 15 HD3 -0.01 0.30 0.06 -0.04 3.65 3.96 2kkdA1 ALA 16 H -0.07 0.16 -0.02 -0.55 8.40 7.92 2kkdA1 ALA 16 HA -0.02 0.09 0.58 -0.75 4.34 4.24 2kkdA1 ALA 16 HB3 -0.04 0.04 0.09 -0.04 1.41 1.46 2kkdA1 GLU 17 H -0.13 0.03 -0.82 -0.55 8.60 7.13 2kkdA1 GLU 17 HA -0.04 0.23 0.94 -0.75 4.29 4.66 2kkdA1 GLU 17 HB2 -0.09 -0.09 -0.05 -0.04 2.09 1.81 2kkdA1 GLU 17 HB3 -0.12 0.10 0.03 -0.04 1.99 1.95 2kkdA1 GLU 17 HG2 -0.03 -0.01 -0.06 -0.04 2.34 2.20 2kkdA1 GLU 17 HG3 -0.02 0.02 -0.06 -0.04 2.34 2.24 2kkdA1 GLY 18 H -0.22 0.71 0.20 -0.55 8.43 8.57 2kkdA1 GLY 18 HA2 0.01 0.03 0.15 -0.51 4.01 3.70 2kkdA1 GLY 18 HA3 0.01 0.24 0.43 -0.51 4.01 4.19 2kkdA1 ASP 19 H 0.09 0.35 -0.01 -0.55 8.40 8.28 2kkdA1 ASP 19 HA 0.18 0.14 0.46 -0.75 4.63 4.66 2kkdA1 ASP 19 HB2 0.49 0.12 -0.39 -0.04 2.71 2.89 2kkdA1 ASP 19 HB3 0.45 -0.11 0.03 -0.04 2.70 3.04 2kkdA1 PRO 20 HA 0.07 0.11 0.58 -0.51 4.44 4.69 2kkdA1 PRO 20 HB2 0.04 0.09 -0.04 -0.04 2.28 2.33 2kkdA1 PRO 20 HB3 0.04 0.07 0.08 -0.04 2.02 2.17 2kkdA1 PRO 20 HG2 0.06 0.06 0.07 -0.04 2.03 2.18 2kkdA1 PRO 20 HG3 0.05 0.09 0.04 -0.04 2.03 2.17 2kkdA1 PRO 20 HD2 0.13 0.09 0.20 -0.04 3.68 4.06 2kkdA1 PRO 20 HD3 0.08 0.18 0.07 -0.04 3.65 3.94 2kkdA1 ASP 21 H 0.09 0.11 -0.03 -0.55 8.40 8.03 2kkdA1 ASP 21 HA 0.01 0.07 0.30 -0.75 4.63 4.25 2kkdA1 ASP 21 HB2 0.03 -0.03 0.13 -0.04 2.71 2.80 2kkdA1 ASP 21 HB3 -0.02 -0.03 -0.01 -0.04 2.70 2.60 2kkdA1 ASN 22 H 0.13 -0.09 -0.49 -0.55 8.53 7.53 2kkdA1 ASN 22 HA 0.03 0.20 0.83 -0.75 4.76 5.06 2kkdA1 ASN 22 HB2 0.33 -0.08 -0.02 -0.04 2.88 3.07 2kkdA1 ASN 22 HB3 0.18 0.04 -0.11 -0.04 2.79 2.86 2kkdA1 ASN 22 HD21 -0.12 0.07 -0.05 -0.04 7.03 6.89 2kkdA1 ASN 22 HD22 0.07 -0.01 -0.10 -0.04 7.74 7.67 2kkdA1 GLY 23 H 0.14 0.24 0.01 -0.55 8.43 8.28 2kkdA1 GLY 23 HA2 0.06 -0.05 0.41 -0.51 4.01 3.93 2kkdA1 GLY 23 HA3 0.06 0.17 0.92 -0.51 4.01 4.65 2kkdA1 VAL 24 H 0.09 0.26 0.14 -0.55 8.24 8.18 2kkdA1 VAL 24 HA 0.04 0.20 0.88 -0.75 4.13 4.50 2kkdA1 VAL 24 HB 0.12 -0.23 0.04 -0.04 2.12 2.01 2kkdA1 VAL 24 HG13 0.03 0.10 -0.05 -0.04 0.97 1.01 2kkdA1 VAL 24 HG23 0.07 -0.01 -0.29 -0.04 0.95 0.68 2kkdA1 LYS 25 H 0.02 0.12 0.11 -0.55 8.42 8.12 2kkdA1 LYS 25 HA 0.02 0.19 0.77 -0.75 4.32 4.54 2kkdA1 LYS 25 HB2 0.01 0.06 0.11 -0.04 1.87 2.00 2kkdA1 LYS 25 HB3 0.01 -0.05 0.03 -0.04 1.79 1.73 2kkdA1 LYS 25 HG2 0.01 -0.01 -0.39 -0.04 1.46 1.03 2kkdA1 LYS 25 HG3 0.00 0.06 -0.09 -0.04 1.46 1.39 2kkdA1 LYS 25 HD2 0.01 -0.03 0.02 -0.04 1.69 1.65 2kkdA1 LYS 25 HD3 0.00 -0.06 -0.03 -0.04 1.68 1.56 2kkdA1 LYS 25 HE2 0.00 0.03 -0.06 -0.04 2.99 2.91 2kkdA1 LYS 25 HE3 0.00 0.00 -0.03 -0.04 2.99 2.93 2kkdA1 PRO 26 HA -0.02 -0.13 -0.22 -0.51 4.44 3.56 2kkdA1 PRO 26 HB2 -0.01 0.06 0.05 -0.04 2.28 2.34 2kkdA1 PRO 26 HB3 -0.02 -0.02 0.28 -0.04 2.02 2.22 2kkdA1 PRO 26 HG2 -0.00 -0.03 0.10 -0.04 2.03 2.06 2kkdA1 PRO 26 HG3 -0.00 -0.01 0.14 -0.04 2.03 2.12 2kkdA1 PRO 26 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 2kkdA1 PRO 26 HD3 0.01 0.11 0.27 -0.04 3.65 3.99 2kkdA1 GLY 27 H -0.01 0.03 0.13 -0.55 8.43 8.03 2kkdA1 GLY 27 HA2 -0.00 -0.09 0.30 -0.51 4.01 3.70 2kkdA1 GLY 27 HA3 -0.00 0.10 0.61 -0.51 4.01 4.21 2kkdA1 THR 28 H 0.02 0.25 -0.03 -0.55 8.28 7.98 2kkdA1 THR 28 HA 0.02 0.12 0.66 -0.75 4.39 4.43 2kkdA1 THR 28 HB 0.04 -0.00 -0.01 -0.04 4.32 4.31 2kkdA1 THR 28 HG23 -0.02 -0.01 -0.02 -0.04 1.22 1.12 2kkdA1 SER 29 H 0.00 0.19 0.13 -0.55 8.46 8.24 2kkdA1 SER 29 HA 0.16 0.20 0.97 -0.75 4.49 5.07 2kkdA1 SER 29 HB2 0.08 0.02 0.06 -0.04 3.95 4.07 2kkdA1 SER 29 HB3 0.04 0.12 -0.01 -0.04 3.93 4.03 2kkdA1 PHE 30 H 0.13 0.19 0.10 -0.55 8.34 8.21 2kkdA1 PHE 30 HA -0.85 0.08 0.29 -0.75 4.62 3.40 2kkdA1 PHE 30 HB2 -1.24 -0.00 0.09 -0.04 3.15 1.96 2kkdA1 PHE 30 HB3 -0.90 -0.04 0.09 -0.04 3.06 2.17 2kkdA1 PHE 30 HD2 -1.19 -0.01 -0.21 -0.04 7.28 5.82 2kkdA1 PHE 30 HE2 -1.05 0.03 -0.08 -0.04 7.38 6.24 2kkdA1 PHE 30 HZ 0.16 -0.08 0.01 -0.04 7.32 7.38 2kkdA1 ASP 31 H -0.06 0.05 -0.17 -0.55 8.40 7.67 2kkdA1 ASP 31 HA -0.04 0.09 0.26 -0.75 4.63 4.18 2kkdA1 ASP 31 HB2 -0.03 -0.10 0.03 -0.04 2.71 2.57 2kkdA1 ASP 31 HB3 -0.04 0.07 -0.14 -0.04 2.70 2.55 2kkdA1 ASP 32 H -0.13 0.16 -0.65 -0.55 8.40 7.24 2kkdA1 ASP 32 HA -0.08 0.01 0.40 -0.75 4.63 4.20 2kkdA1 ASP 32 HB2 -0.06 -0.20 0.18 -0.04 2.71 2.59 2kkdA1 ASP 32 HB3 -0.10 0.01 -0.01 -0.04 2.70 2.56 2kkdA1 LEU 33 H -0.42 0.32 -0.11 -0.55 8.37 7.61 2kkdA1 LEU 33 HA -0.30 -0.06 0.30 -0.75 4.35 3.53 2kkdA1 LEU 33 HB2 -1.16 0.15 0.07 -0.04 1.64 0.66 2kkdA1 LEU 33 HB3 -1.08 -0.06 0.05 -0.04 1.64 0.51 2kkdA1 LEU 33 HG -0.77 -0.02 0.02 -0.04 1.64 0.83 2kkdA1 LEU 33 HD13 -2.83 -0.05 -0.06 -0.04 0.93 -2.05 2kkdA1 LEU 33 HD23 -0.41 -0.02 -0.11 -0.04 0.89 0.31 2kkdA1 PRO 34 HA -0.03 0.19 0.56 -0.51 4.44 4.65 2kkdA1 PRO 34 HB2 0.06 -0.19 0.05 -0.04 2.28 2.16 2kkdA1 PRO 34 HB3 0.02 0.09 0.12 -0.04 2.02 2.21 2kkdA1 PRO 34 HG2 0.20 -0.02 -0.05 -0.04 2.03 2.12 2kkdA1 PRO 34 HG3 0.08 0.12 0.02 -0.04 2.03 2.20 2kkdA1 PRO 34 HD2 -0.03 0.02 0.13 -0.04 3.68 3.76 2kkdA1 PRO 34 HD3 -0.07 0.15 0.15 -0.04 3.65 3.85 2kkdA1 ALA 35 H 0.02 0.14 0.20 -0.55 8.40 8.21 2kkdA1 ALA 35 HA 0.04 0.18 0.54 -0.75 4.34 4.35 2kkdA1 ALA 35 HB3 0.02 0.01 0.11 -0.04 1.41 1.52 2kkdA1 ASP 36 H 0.06 0.03 -0.07 -0.55 8.40 7.87 2kkdA1 ASP 36 HA 0.04 0.12 0.42 -0.75 4.63 4.45 2kkdA1 ASP 36 HB2 0.04 -0.06 0.09 -0.04 2.71 2.73 2kkdA1 ASP 36 HB3 0.03 0.05 -0.03 -0.04 2.70 2.71 2kkdA1 TRP 37 H 0.21 0.16 -1.10 -0.55 7.97 6.69 2kkdA1 TRP 37 HA -0.04 0.08 0.55 -0.75 4.62 4.47 2kkdA1 TRP 37 HB2 -0.10 -0.08 -0.02 -0.04 3.23 2.98 2kkdA1 TRP 37 HB3 -0.19 0.29 -0.00 -0.04 3.23 3.28 2kkdA1 TRP 37 HD1 -0.05 -0.00 -0.06 -0.04 7.22 7.07 2kkdA1 TRP 37 HE1 0.09 -0.09 -0.08 -0.04 10.20 10.09 2kkdA1 TRP 37 HE3 -0.15 0.01 -0.71 -0.04 7.59 6.71 2kkdA1 TRP 37 HZ2 0.37 -0.01 -0.09 -0.04 7.44 7.67 2kkdA1 TRP 37 HZ3 0.39 -0.08 -0.21 -0.04 7.13 7.19 2kkdA1 TRP 37 HH2 0.30 -0.05 -0.15 -0.04 7.19 7.26 2kkdA1 VAL 38 H -0.94 0.27 0.13 -0.55 8.24 7.15 2kkdA1 VAL 38 HA 0.07 -0.04 0.62 -0.75 4.13 4.03 2kkdA1 VAL 38 HB -0.07 0.55 -0.01 -0.04 2.12 2.55 2kkdA1 VAL 38 HG13 0.05 -0.04 -0.13 -0.04 0.97 0.81 2kkdA1 VAL 38 HG23 -0.20 -0.02 -0.11 -0.04 0.95 0.59 2kkdA1 CYS 39 H 0.12 0.33 -0.04 -0.55 8.50 8.36 2kkdA1 CYS 39 HA 0.12 0.10 0.29 -0.75 4.58 4.33 2kkdA1 CYS 39 HB2 0.43 0.05 0.04 -0.04 2.97 3.45 2kkdA1 CYS 39 HB3 0.06 0.02 0.08 -0.04 2.97 3.09 2kkdA1 PRO 40 HA -0.27 0.15 0.44 -0.51 4.44 4.24 2kkdA1 PRO 40 HB2 -0.22 0.00 0.24 -0.04 2.28 2.26 2kkdA1 PRO 40 HB3 -0.30 0.07 0.11 -0.04 2.02 1.86 2kkdA1 PRO 40 HG2 -0.16 -0.01 0.08 -0.04 2.03 1.89 2kkdA1 PRO 40 HG3 -0.27 -0.02 0.07 -0.04 2.03 1.77 2kkdA1 PRO 40 HD2 -0.12 0.01 0.08 -0.04 3.68 3.61 2kkdA1 PRO 40 HD3 -0.97 0.18 0.05 -0.04 3.65 2.87 2kkdA1 VAL 41 H -0.18 0.36 -0.32 -0.55 8.24 7.55 2kkdA1 VAL 41 HA -0.15 0.21 0.67 -0.75 4.13 4.11 2kkdA1 VAL 41 HB -0.10 -0.18 -0.12 -0.04 2.12 1.69 2kkdA1 VAL 41 HG13 -0.03 0.01 -0.09 -0.04 0.97 0.82 2kkdA1 VAL 41 HG23 -0.64 0.07 -0.32 -0.04 0.95 0.01 2kkdA1 CYS 42 H -0.08 -0.04 0.12 -0.55 8.50 7.96 2kkdA1 CYS 42 HA -0.04 0.31 0.98 -0.75 4.58 5.08 2kkdA1 CYS 42 HB2 -0.02 0.10 0.02 -0.04 2.97 3.03 2kkdA1 CYS 42 HB3 -0.02 -0.01 -0.06 -0.04 2.97 2.83 2kkdA1 GLY 43 H -0.06 0.03 0.17 -0.55 8.43 8.03 2kkdA1 GLY 43 HA2 -0.09 0.09 0.25 -0.51 4.01 3.75 2kkdA1 GLY 43 HA3 -0.05 0.19 0.72 -0.51 4.01 4.36 2kkdA1 ALA 44 H -0.03 0.01 -0.03 -0.55 8.40 7.80 2kkdA1 ALA 44 HA 0.00 0.11 0.33 -0.75 4.34 4.03 2kkdA1 ALA 44 HB3 -0.02 -0.01 0.06 -0.04 1.41 1.40 2kkdA1 PRO 45 HA 0.12 0.26 0.67 -0.51 4.44 4.99 2kkdA1 PRO 45 HB2 0.11 -0.14 0.10 -0.04 2.28 2.31 2kkdA1 PRO 45 HB3 0.07 0.15 0.14 -0.04 2.02 2.34 2kkdA1 PRO 45 HG2 0.06 0.01 0.05 -0.04 2.03 2.10 2kkdA1 PRO 45 HG3 0.04 0.10 0.07 -0.04 2.03 2.20 2kkdA1 PRO 45 HD2 0.04 0.06 0.20 -0.04 3.68 3.94 2kkdA1 PRO 45 HD3 0.02 0.15 0.17 -0.04 3.65 3.95 2kkdA1 LYS 46 H 0.31 0.51 0.29 -0.55 8.42 8.97 2kkdA1 LYS 46 HA 0.99 -0.02 0.31 -0.75 4.32 4.84 2kkdA1 LYS 46 HB2 0.12 -0.06 0.00 -0.04 1.87 1.89 2kkdA1 LYS 46 HB3 0.51 0.37 0.10 -0.04 1.79 2.73 2kkdA1 LYS 46 HG2 0.21 -0.10 -0.14 -0.04 1.46 1.39 2kkdA1 LYS 46 HG3 0.30 -0.05 -0.24 -0.04 1.46 1.42 2kkdA1 LYS 46 HD2 -0.02 0.15 -0.03 -0.04 1.69 1.74 2kkdA1 LYS 46 HD3 0.07 -0.05 0.04 -0.04 1.68 1.70 2kkdA1 LYS 46 HE2 -0.04 -0.04 -0.17 -0.04 2.99 2.70 2kkdA1 LYS 46 HE3 0.01 -0.13 -0.14 -0.04 2.99 2.69 2kkdA1 SER 47 H 0.20 0.03 -0.53 -0.55 8.46 7.62 2kkdA1 SER 47 HA 0.13 0.13 0.42 -0.75 4.49 4.42 2kkdA1 SER 47 HB2 0.09 -0.04 0.05 -0.04 3.95 4.02 2kkdA1 SER 47 HB3 0.06 0.03 -0.04 -0.04 3.93 3.94 2kkdA1 GLU 48 H 0.18 0.67 -0.50 -0.55 8.60 8.39 2kkdA1 GLU 48 HA 0.02 0.23 0.84 -0.75 4.29 4.62 2kkdA1 GLU 48 HB2 0.00 0.00 0.09 -0.04 2.09 2.14 2kkdA1 GLU 48 HB3 -0.03 -0.04 0.15 -0.04 1.99 2.03 2kkdA1 GLU 48 HG2 0.03 0.07 -0.17 -0.04 2.34 2.23 2kkdA1 GLU 48 HG3 0.05 -0.04 -0.03 -0.04 2.34 2.29 2kkdA1 PHE 49 H 0.12 0.39 -0.44 -0.55 8.34 7.86 2kkdA1 PHE 49 HA -0.05 0.16 1.06 -0.75 4.62 5.04 2kkdA1 PHE 49 HB2 -0.06 0.26 0.07 -0.04 3.15 3.37 2kkdA1 PHE 49 HB3 -1.00 -0.04 -0.07 -0.04 3.06 1.91 2kkdA1 PHE 49 HD2 0.28 0.04 -0.08 -0.04 7.28 7.49 2kkdA1 PHE 49 HE2 0.48 -0.08 -0.23 -0.04 7.38 7.50 2kkdA1 PHE 49 HZ 0.58 0.16 -0.02 -0.04 7.32 7.99 2kkdA1 GLU 50 H 0.13 0.46 0.31 -0.55 8.60 8.95 2kkdA1 GLU 50 HA -0.04 0.20 0.82 -0.75 4.29 4.52 2kkdA1 GLU 50 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 2kkdA1 GLU 50 HB3 0.00 0.06 -0.23 -0.04 1.99 1.78 2kkdA1 GLU 50 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.21 2kkdA1 GLU 50 HG3 0.05 -0.06 -0.48 -0.04 2.34 1.81 2kkdA1 ALA 51 H 0.07 0.21 0.12 -0.55 8.40 8.25 2kkdA1 ALA 51 HA 0.16 0.09 0.79 -0.75 4.34 4.62 2kkdA1 ALA 51 HB3 0.10 0.03 0.09 -0.04 1.41 1.60 2kkdA1 ALA 52 H 0.05 0.22 0.09 -0.55 8.40 8.21 2kkdA1 ALA 52 HA 0.02 0.15 0.38 -0.75 4.34 4.13 2kkdA1 ALA 52 HB3 0.03 0.02 -0.01 -0.04 1.41 1.40