============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 2 rings ring int. center anis. iso. HIS 8 0.900 1.703 0.831 8.366 -99.200 -91.000 HIS 32 0.900 5.537 -8.269 4.232 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2pneA1 CYS 1 HA -0.01 -0.04 0.17 -0.75 4.58 3.95 2pneA1 CYS 1 HB2 -0.01 -0.05 0.02 -0.04 2.97 2.89 2pneA1 CYS 1 HB3 -0.01 -0.01 0.04 -0.04 2.97 2.95 2pneA1 LYS 2 H -0.02 0.25 0.11 -0.55 8.42 8.21 2pneA1 LYS 2 HA -0.05 0.15 0.73 -0.75 4.32 4.40 2pneA1 LYS 2 HB2 -0.04 0.04 -0.36 -0.04 1.87 1.47 2pneA1 LYS 2 HB3 -0.05 -0.06 -0.12 -0.04 1.79 1.51 2pneA1 LYS 2 HG2 -0.15 0.22 -0.38 -0.04 1.46 1.11 2pneA1 LYS 2 HG3 -0.14 -0.00 -0.47 -0.04 1.46 0.81 2pneA1 LYS 2 HD2 -0.64 -0.03 -0.07 -0.04 1.69 0.91 2pneA1 LYS 2 HD3 -0.14 -0.04 -0.12 -0.04 1.68 1.35 2pneA1 LYS 2 HE2 0.01 -0.06 -0.04 -0.04 2.99 2.86 2pneA1 LYS 2 HE3 -0.03 -0.03 -0.09 -0.04 2.99 2.80 2pneA1 GLY 3 H -0.06 0.61 0.06 -0.55 8.43 8.50 2pneA1 GLY 3 HA2 -0.04 0.00 0.54 -0.51 4.01 4.00 2pneA1 GLY 3 HA3 -0.05 0.17 0.10 -0.51 4.01 3.72 2pneA1 ALA 4 H -0.03 0.09 0.14 -0.55 8.40 8.05 2pneA1 ALA 4 HA -0.03 0.06 0.48 -0.75 4.34 4.09 2pneA1 ALA 4 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2pneA1 ASP 5 H -0.03 0.10 0.18 -0.55 8.40 8.11 2pneA1 ASP 5 HA -0.02 0.06 0.71 -0.75 4.63 4.62 2pneA1 ASP 5 HB2 -0.01 -0.05 0.05 -0.04 2.71 2.66 2pneA1 ASP 5 HB3 0.02 0.18 -0.00 -0.04 2.70 2.86 2pneA1 GLY 6 H -0.01 0.63 0.12 -0.55 8.43 8.62 2pneA1 GLY 6 HA2 -0.04 0.04 0.42 -0.51 4.01 3.92 2pneA1 GLY 6 HA3 -0.03 0.17 -0.02 -0.51 4.01 3.61 2pneA1 ALA 7 H -0.06 0.10 0.13 -0.55 8.40 8.02 2pneA1 ALA 7 HA -0.22 0.03 0.45 -0.75 4.34 3.85 2pneA1 ALA 7 HB3 -0.05 0.02 0.09 -0.04 1.41 1.43 2pneA1 HIS 8 H -0.36 0.07 0.20 -0.55 8.41 7.78 2pneA1 HIS 8 HA 0.01 -0.01 0.64 -0.75 4.63 4.51 2pneA1 HIS 8 HB2 0.01 -0.02 0.08 -0.04 3.26 3.28 2pneA1 HIS 8 HB3 0.00 0.16 0.09 -0.04 3.20 3.42 2pneA1 HIS 8 HD2 0.01 -0.00 0.06 -0.04 6.97 6.99 2pneA1 HIS 8 HE1 0.01 0.05 0.06 -0.04 7.75 7.83 2pneA1 GLY 9 H 0.11 0.63 0.10 -0.55 8.43 8.72 2pneA1 GLY 9 HA2 0.04 0.14 0.40 -0.51 4.01 4.07 2pneA1 GLY 9 HA3 0.04 0.13 0.01 -0.51 4.01 3.68 2pneA1 VAL 10 H 0.02 0.07 0.12 -0.55 8.24 7.90 2pneA1 VAL 10 HA 0.03 0.14 0.67 -0.75 4.13 4.21 2pneA1 VAL 10 HB 0.02 0.00 0.05 -0.04 2.12 2.14 2pneA1 VAL 10 HG13 0.01 -0.00 -0.13 -0.04 0.97 0.81 2pneA1 VAL 10 HG23 0.01 0.07 0.02 -0.04 0.95 1.02 2pneA1 ASN 11 H 0.01 0.13 0.18 -0.55 8.53 8.31 2pneA1 ASN 11 HA 0.00 0.11 0.70 -0.75 4.76 4.82 2pneA1 ASN 11 HB2 0.00 -0.03 0.13 -0.04 2.88 2.95 2pneA1 ASN 11 HB3 0.00 0.10 0.06 -0.04 2.79 2.91 2pneA1 ASN 11 HD21 -0.01 0.02 0.05 -0.04 7.03 7.05 2pneA1 ASN 11 HD22 -0.00 0.01 0.06 -0.04 7.74 7.77 2pneA1 GLY 12 H 0.00 0.55 0.18 -0.55 8.43 8.61 2pneA1 GLY 12 HA2 0.00 0.02 0.31 -0.51 4.01 3.83 2pneA1 GLY 12 HA3 0.00 0.12 0.23 -0.51 4.01 3.85 2pneA1 CYS 13 H 0.00 0.21 -0.04 -0.55 8.50 8.13 2pneA1 CYS 13 HA 0.00 0.12 0.92 -0.75 4.58 4.87 2pneA1 CYS 13 HB2 0.00 -0.04 -0.08 -0.04 2.97 2.81 2pneA1 CYS 13 HB3 0.00 0.00 0.17 -0.04 2.97 3.10 2pneA1 PRO 14 HA 0.00 0.08 0.23 -0.51 4.44 4.25 2pneA1 PRO 14 HB2 0.00 0.25 -0.18 -0.04 2.28 2.32 2pneA1 PRO 14 HB3 0.00 -0.13 0.04 -0.04 2.02 1.89 2pneA1 PRO 14 HG2 0.00 0.03 -0.22 -0.04 2.03 1.80 2pneA1 PRO 14 HG3 0.00 -0.02 -0.01 -0.04 2.03 1.96 2pneA1 PRO 14 HD2 0.00 0.03 0.11 -0.04 3.68 3.78 2pneA1 PRO 14 HD3 0.00 0.09 0.31 -0.04 3.65 4.01 2pneA1 GLY 15 H 0.00 0.47 -0.01 -0.55 8.43 8.35 2pneA1 GLY 15 HA2 0.01 0.20 0.54 -0.51 4.01 4.25 2pneA1 GLY 15 HA3 0.01 0.03 -0.10 -0.51 4.01 3.43 2pneA1 THR 16 H 0.01 0.38 0.21 -0.55 8.28 8.34 2pneA1 THR 16 HA 0.01 0.22 0.69 -0.75 4.39 4.56 2pneA1 THR 16 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 2pneA1 THR 16 HG23 0.01 0.05 -0.09 -0.04 1.22 1.15 2pneA1 ALA 17 H 0.01 0.12 0.13 -0.55 8.40 8.12 2pneA1 ALA 17 HA 0.02 0.13 0.34 -0.75 4.34 4.07 2pneA1 ALA 17 HB3 0.01 0.02 0.03 -0.04 1.41 1.43 2pneA1 GLY 18 H 0.03 0.56 0.08 -0.55 8.43 8.55 2pneA1 GLY 18 HA2 0.04 0.13 0.51 -0.51 4.01 4.18 2pneA1 GLY 18 HA3 0.05 0.05 -0.02 -0.51 4.01 3.58 2pneA1 ALA 19 H -0.00 0.71 0.13 -0.55 8.40 8.69 2pneA1 ALA 19 HA 0.00 0.06 0.49 -0.75 4.34 4.13 2pneA1 ALA 19 HB3 -0.02 -0.02 0.08 -0.04 1.41 1.41 2pneA1 ALA 20 H 0.00 0.10 0.14 -0.55 8.40 8.10 2pneA1 ALA 20 HA 0.01 0.10 0.47 -0.75 4.34 4.17 2pneA1 ALA 20 HB3 0.00 0.01 0.04 -0.04 1.41 1.41 2pneA1 GLY 21 H 0.01 0.62 0.06 -0.55 8.43 8.58 2pneA1 GLY 21 HA2 -0.02 0.06 0.35 -0.51 4.01 3.90 2pneA1 GLY 21 HA3 -0.01 0.07 -0.23 -0.51 4.01 3.33 2pneA1 SER 22 H -0.03 0.68 0.12 -0.55 8.46 8.69 2pneA1 SER 22 HA -0.02 0.05 0.56 -0.75 4.49 4.33 2pneA1 SER 22 HB2 -0.03 -0.10 0.13 -0.04 3.95 3.91 2pneA1 SER 22 HB3 -0.02 0.02 0.10 -0.04 3.93 3.99 2pneA1 VAL 23 H -0.02 0.11 0.14 -0.55 8.24 7.93 2pneA1 VAL 23 HA -0.02 -0.02 0.50 -0.75 4.13 3.83 2pneA1 VAL 23 HB -0.01 -0.04 0.13 -0.04 2.12 2.16 2pneA1 VAL 23 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 2pneA1 VAL 23 HG23 -0.01 0.06 -0.06 -0.04 0.95 0.90 2pneA1 GLY 24 H -0.02 0.68 0.15 -0.55 8.43 8.69 2pneA1 GLY 24 HA2 -0.03 -0.04 0.62 -0.51 4.01 4.05 2pneA1 GLY 24 HA3 -0.03 0.11 0.03 -0.51 4.01 3.62 2pneA1 GLY 25 H -0.02 0.08 0.02 -0.55 8.43 7.97 2pneA1 GLY 25 HA2 -0.01 0.07 0.51 -0.51 4.01 4.08 2pneA1 GLY 25 HA3 -0.01 0.03 0.27 -0.51 4.01 3.79 2pneA1 PRO 26 HA -0.01 0.05 0.46 -0.51 4.44 4.43 2pneA1 PRO 26 HB2 -0.01 0.01 0.11 -0.04 2.28 2.35 2pneA1 PRO 26 HB3 -0.00 0.03 0.10 -0.04 2.02 2.10 2pneA1 PRO 26 HG2 -0.01 0.02 0.09 -0.04 2.03 2.09 2pneA1 PRO 26 HG3 -0.01 0.04 0.09 -0.04 2.03 2.11 2pneA1 PRO 26 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 2pneA1 PRO 26 HD3 -0.01 0.10 0.20 -0.04 3.65 3.90 2pneA1 GLY 27 H -0.01 0.51 0.32 -0.55 8.43 8.70 2pneA1 GLY 27 HA2 -0.00 -0.00 0.28 -0.51 4.01 3.77 2pneA1 GLY 27 HA3 -0.01 0.05 0.43 -0.51 4.01 3.97 2pneA1 CYS 28 H -0.01 0.49 -0.11 -0.55 8.50 8.32 2pneA1 CYS 28 HA -0.01 0.32 0.74 -0.75 4.58 4.87 2pneA1 CYS 28 HB2 -0.02 -0.07 -0.14 -0.04 2.97 2.70 2pneA1 CYS 28 HB3 -0.02 -0.05 -0.40 -0.04 2.97 2.46 2pneA1 ASP 29 H -0.02 0.82 0.33 -0.55 8.40 8.98 2pneA1 ASP 29 HA -0.02 -0.05 0.70 -0.75 4.63 4.50 2pneA1 ASP 29 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.70 2pneA1 ASP 29 HB3 -0.03 0.06 0.04 -0.04 2.70 2.73 2pneA1 GLY 30 H -0.03 0.48 0.16 -0.55 8.43 8.49 2pneA1 GLY 30 HA2 -0.05 0.07 0.43 -0.51 4.01 3.94 2pneA1 GLY 30 HA3 -0.04 0.10 -0.06 -0.51 4.01 3.50 2pneA1 GLY 31 H -0.08 0.70 0.09 -0.55 8.43 8.60 2pneA1 GLY 31 HA2 -0.27 0.17 0.28 -0.51 4.01 3.67 2pneA1 GLY 31 HA3 -0.10 0.11 -0.05 -0.51 4.01 3.46 2pneA1 HIS 32 H -0.19 0.14 0.13 -0.55 8.41 7.94 2pneA1 HIS 32 HA 0.01 0.10 0.61 -0.75 4.63 4.60 2pneA1 HIS 32 HB2 0.01 -0.04 0.07 -0.04 3.26 3.27 2pneA1 HIS 32 HB3 0.02 0.14 -0.01 -0.04 3.20 3.31 2pneA1 HIS 32 HD2 0.01 -0.01 0.03 -0.04 6.97 6.96 2pneA1 HIS 32 HE1 0.01 0.10 0.01 -0.04 7.75 7.82 2pneA1 GLY 33 H 0.10 0.68 0.07 -0.55 8.43 8.74 2pneA1 GLY 33 HA2 0.03 0.07 0.43 -0.51 4.01 4.03 2pneA1 GLY 33 HA3 0.05 0.13 -0.01 -0.51 4.01 3.67 2pneA1 GLY 34 H 0.02 0.61 0.08 -0.55 8.43 8.59 2pneA1 GLY 34 HA2 0.07 0.11 0.44 -0.51 4.01 4.12 2pneA1 GLY 34 HA3 0.02 0.18 -0.03 -0.51 4.01 3.66 2pneA1 ASN 35 H 0.76 0.12 0.18 -0.55 8.53 9.04 2pneA1 ASN 35 HA 0.07 0.04 0.70 -0.75 4.76 4.81 2pneA1 ASN 35 HB2 -0.15 -0.05 0.11 -0.04 2.88 2.75 2pneA1 ASN 35 HB3 -0.04 0.21 0.06 -0.04 2.79 2.97 2pneA1 ASN 35 HD21 -0.11 0.00 0.05 -0.04 7.03 6.94 2pneA1 ASN 35 HD22 -0.37 0.01 0.06 -0.04 7.74 7.39 2pneA1 GLY 36 H 0.03 0.62 0.04 -0.55 8.43 8.57 2pneA1 GLY 36 HA2 0.04 0.01 0.43 -0.51 4.01 3.98 2pneA1 GLY 36 HA3 0.02 0.16 -0.06 -0.51 4.01 3.61 2pneA1 GLY 37 H 0.02 0.66 0.08 -0.55 8.43 8.65 2pneA1 GLY 37 HA2 0.01 0.09 0.30 -0.51 4.01 3.90 2pneA1 GLY 37 HA3 0.01 0.18 -0.08 -0.51 4.01 3.61 2pneA1 ASN 38 H -0.00 0.10 0.13 -0.55 8.53 8.21 2pneA1 ASN 38 HA -0.00 0.18 0.81 -0.75 4.76 4.99 2pneA1 ASN 38 HB2 -0.01 -0.05 0.10 -0.04 2.88 2.88 2pneA1 ASN 38 HB3 -0.01 0.09 -0.00 -0.04 2.79 2.83 2pneA1 ASN 38 HD21 -0.03 0.06 0.03 -0.04 7.03 7.05 2pneA1 ASN 38 HD22 -0.02 -0.03 0.07 -0.04 7.74 7.72 2pneA1 GLY 39 H -0.00 0.73 0.24 -0.55 8.43 8.85 2pneA1 GLY 39 HA2 0.00 0.14 0.61 -0.51 4.01 4.25 2pneA1 GLY 39 HA3 0.00 0.18 0.10 -0.51 4.01 3.78 2pneA1 ASN 40 H 0.00 0.55 0.19 -0.55 8.53 8.73 2pneA1 ASN 40 HA -0.00 0.04 0.44 -0.75 4.76 4.48 2pneA1 ASN 40 HB2 0.00 -0.01 -0.10 -0.04 2.88 2.73 2pneA1 ASN 40 HB3 0.00 0.03 0.04 -0.04 2.79 2.82 2pneA1 ASN 40 HD21 0.00 -0.00 -0.09 -0.04 7.03 6.89 2pneA1 ASN 40 HD22 0.00 0.02 -0.14 -0.04 7.74 7.58 2pneA1 PRO 41 HA -0.00 -0.02 0.43 -0.51 4.44 4.33 2pneA1 PRO 41 HB2 -0.00 0.02 0.08 -0.04 2.28 2.33 2pneA1 PRO 41 HB3 -0.00 0.01 0.08 -0.04 2.02 2.08 2pneA1 PRO 41 HG2 -0.00 0.03 0.08 -0.04 2.03 2.09 2pneA1 PRO 41 HG3 -0.00 0.04 0.08 -0.04 2.03 2.11 2pneA1 PRO 41 HD2 -0.00 0.08 0.16 -0.04 3.68 3.88 2pneA1 PRO 41 HD3 -0.00 0.12 0.18 -0.04 3.65 3.91 2pneA1 GLY 42 H -0.00 0.09 0.17 -0.55 8.43 8.14 2pneA1 GLY 42 HA2 -0.00 -0.03 0.34 -0.51 4.01 3.80 2pneA1 GLY 42 HA3 0.00 0.09 0.45 -0.51 4.01 4.04 2pneA1 CYS 43 H 0.00 0.45 -0.10 -0.55 8.50 8.30 2pneA1 CYS 43 HA 0.00 0.20 0.96 -0.75 4.58 4.99 2pneA1 CYS 43 HB2 0.00 -0.01 0.06 -0.04 2.97 2.98 2pneA1 CYS 43 HB3 0.00 -0.11 0.10 -0.04 2.97 2.92 2pneA1 ALA 44 H 0.00 0.09 0.15 -0.55 8.40 8.10 2pneA1 ALA 44 HA 0.00 0.07 0.03 -0.75 4.34 3.69 2pneA1 ALA 44 HB3 0.00 0.02 0.01 -0.04 1.41 1.41 2pneA1 GLY 45 H 0.00 0.55 0.10 -0.55 8.43 8.53 2pneA1 GLY 45 HA2 0.00 0.04 0.74 -0.51 4.01 4.29 2pneA1 GLY 45 HA3 0.00 0.05 0.08 -0.51 4.01 3.63 2pneA1 GLY 46 H 0.01 0.61 0.10 -0.55 8.43 8.59 2pneA1 GLY 46 HA2 0.01 0.11 0.36 -0.51 4.01 3.98 2pneA1 GLY 46 HA3 0.01 0.07 -0.21 -0.51 4.01 3.37 2pneA1 VAL 47 H 0.01 0.10 0.08 -0.55 8.24 7.88 2pneA1 VAL 47 HA 0.01 0.15 0.47 -0.75 4.13 4.00 2pneA1 VAL 47 HB 0.01 -0.05 0.11 -0.04 2.12 2.14 2pneA1 VAL 47 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 2pneA1 VAL 47 HG23 0.01 0.06 -0.09 -0.04 0.95 0.89 2pneA1 GLY 48 H 0.01 0.63 0.07 -0.55 8.43 8.60 2pneA1 GLY 48 HA2 0.03 0.08 0.51 -0.51 4.01 4.13 2pneA1 GLY 48 HA3 0.02 0.01 -0.00 -0.51 4.01 3.53 2pneA1 GLY 49 H 0.04 0.66 0.06 -0.55 8.43 8.64 2pneA1 GLY 49 HA2 0.02 0.12 0.39 -0.51 4.01 4.03 2pneA1 GLY 49 HA3 0.02 0.11 -0.23 -0.51 4.01 3.41 2pneA1 ALA 50 H 0.01 0.10 0.11 -0.55 8.40 8.07 2pneA1 ALA 50 HA 0.02 0.13 0.52 -0.75 4.34 4.26 2pneA1 ALA 50 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 2pneA1 GLY 51 H 0.03 0.59 0.07 -0.55 8.43 8.57 2pneA1 GLY 51 HA2 0.04 0.08 0.56 -0.51 4.01 4.18 2pneA1 GLY 51 HA3 0.04 -0.01 0.04 -0.51 4.01 3.58 2pneA1 GLY 52 H -0.01 0.72 0.11 -0.55 8.43 8.70 2pneA1 GLY 52 HA2 -0.01 0.12 0.49 -0.51 4.01 4.10 2pneA1 GLY 52 HA3 -0.02 0.14 -0.14 -0.51 4.01 3.48 2pneA1 ALA 53 H -0.01 0.13 0.14 -0.55 8.40 8.11 2pneA1 ALA 53 HA -0.00 0.13 0.61 -0.75 4.34 4.32 2pneA1 ALA 53 HB3 -0.00 0.02 0.14 -0.04 1.41 1.52 2pneA1 SER 54 H -0.00 0.65 0.29 -0.55 8.46 8.84 2pneA1 SER 54 HA -0.02 0.13 0.64 -0.75 4.49 4.49 2pneA1 SER 54 HB2 -0.01 0.00 0.07 -0.04 3.95 3.97 2pneA1 SER 54 HB3 -0.00 0.12 0.00 -0.04 3.93 4.01 2pneA1 GLY 55 H -0.01 0.80 0.27 -0.55 8.43 8.94 2pneA1 GLY 55 HA2 -0.01 0.15 0.69 -0.51 4.01 4.34 2pneA1 GLY 55 HA3 -0.01 0.22 0.28 -0.51 4.01 3.99 2pneA1 GLY 56 H -0.00 0.12 -0.43 -0.55 8.43 7.58 2pneA1 GLY 56 HA2 -0.00 0.03 0.22 -0.51 4.01 3.75 2pneA1 GLY 56 HA3 -0.00 0.17 0.54 -0.51 4.01 4.21 2pneA1 THR 57 H -0.00 -0.04 -0.16 -0.55 8.28 7.53 2pneA1 THR 57 HA -0.00 0.28 0.63 -0.75 4.39 4.55 2pneA1 THR 57 HB -0.00 0.09 -0.01 -0.04 4.32 4.35 2pneA1 THR 57 HG23 -0.01 0.04 -0.49 -0.04 1.22 0.72 2pneA1 GLY 58 H -0.00 -0.05 -0.08 -0.55 8.43 7.75 2pneA1 GLY 58 HA2 0.00 -0.07 0.26 -0.51 4.01 3.70 2pneA1 GLY 58 HA3 0.00 0.22 0.51 -0.51 4.01 4.24 2pneA1 VAL 59 H 0.00 -0.01 -0.27 -0.55 8.24 7.42 2pneA1 VAL 59 HA 0.02 0.23 0.96 -0.75 4.13 4.58 2pneA1 VAL 59 HB 0.00 -0.08 0.12 -0.04 2.12 2.12 2pneA1 VAL 59 HG13 0.03 0.05 -0.04 -0.04 0.97 0.97 2pneA1 VAL 59 HG23 0.01 0.06 -0.21 -0.04 0.95 0.76 2pneA1 GLY 60 H 0.02 0.19 0.00 -0.55 8.43 8.09 2pneA1 GLY 60 HA2 -0.00 0.01 0.60 -0.51 4.01 4.10 2pneA1 GLY 60 HA3 0.01 0.26 -0.11 -0.51 4.01 3.66 2pneA1 GLY 61 H 0.00 0.60 0.06 -0.55 8.43 8.55 2pneA1 GLY 61 HA2 0.03 0.16 0.31 -0.51 4.01 4.00 2pneA1 GLY 61 HA3 0.02 0.20 0.03 -0.51 4.01 3.75 2pneA1 ARG 62 H 0.82 0.12 0.10 -0.55 8.46 8.96 2pneA1 ARG 62 HA 0.07 0.08 0.66 -0.75 4.34 4.40 2pneA1 ARG 62 HB2 -0.11 -0.06 0.04 -0.04 1.90 1.73 2pneA1 ARG 62 HB3 -0.03 0.17 0.02 -0.04 1.80 1.92 2pneA1 ARG 62 HG2 -0.02 -0.00 0.05 -0.04 1.67 1.66 2pneA1 ARG 62 HG3 -0.23 0.00 0.03 -0.04 1.67 1.43 2pneA1 ARG 62 HD2 -0.02 0.02 0.04 -0.04 3.22 3.22 2pneA1 ARG 62 HD3 0.02 0.02 -0.02 -0.04 3.22 3.20 2pneA1 GLY 63 H 0.03 0.12 -0.01 -0.55 8.43 8.02 2pneA1 GLY 63 HA2 0.04 0.12 0.51 -0.51 4.01 4.17 2pneA1 GLY 63 HA3 0.03 0.27 -0.11 -0.51 4.01 3.68 2pneA1 GLY 64 H 0.04 0.62 0.04 -0.55 8.43 8.58 2pneA1 GLY 64 HA2 0.05 0.13 0.37 -0.51 4.01 4.04 2pneA1 GLY 64 HA3 0.06 0.24 -0.09 -0.51 4.01 3.71 2pneA1 LYS 65 H 0.02 0.11 0.12 -0.55 8.42 8.11 2pneA1 LYS 65 HA 0.00 0.07 0.72 -0.75 4.32 4.35 2pneA1 LYS 65 HB2 -0.02 -0.03 0.11 -0.04 1.87 1.89 2pneA1 LYS 65 HB3 -0.01 0.09 0.05 -0.04 1.79 1.88 2pneA1 LYS 65 HG2 -0.01 -0.02 0.07 -0.04 1.46 1.46 2pneA1 LYS 65 HG3 -0.02 0.00 0.04 -0.04 1.46 1.44 2pneA1 LYS 65 HD2 -0.01 0.04 -0.10 -0.04 1.69 1.58 2pneA1 LYS 65 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.61 2pneA1 LYS 65 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2pneA1 LYS 65 HE3 -0.01 0.01 0.04 -0.04 2.99 3.00 2pneA1 GLY 66 H 0.00 0.05 -0.01 -0.55 8.43 7.93 2pneA1 GLY 66 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2pneA1 GLY 66 HA3 0.00 0.30 -0.10 -0.51 4.01 3.71 2pneA1 GLY 67 H 0.00 0.69 0.13 -0.55 8.43 8.71 2pneA1 GLY 67 HA2 -0.01 0.10 0.57 -0.51 4.01 4.15 2pneA1 GLY 67 HA3 -0.00 0.25 0.02 -0.51 4.01 3.77 2pneA1 SER 68 H -0.01 0.10 0.12 -0.55 8.46 8.12 2pneA1 SER 68 HA -0.00 0.09 0.66 -0.75 4.49 4.48 2pneA1 SER 68 HB2 -0.01 0.01 0.10 -0.04 3.95 4.02 2pneA1 SER 68 HB3 -0.01 0.00 0.12 -0.04 3.93 4.00 2pneA1 GLY 69 H -0.00 0.25 0.19 -0.55 8.43 8.32 2pneA1 GLY 69 HA2 -0.00 0.13 0.21 -0.51 4.01 3.84 2pneA1 GLY 69 HA3 -0.00 0.14 0.54 -0.51 4.01 4.18 2pneA1 THR 70 H -0.00 0.74 -0.12 -0.55 8.28 8.35 2pneA1 THR 70 HA -0.00 0.08 0.78 -0.75 4.39 4.49 2pneA1 THR 70 HB -0.00 0.02 -0.09 -0.04 4.32 4.22 2pneA1 THR 70 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 2pneA1 PRO 71 HA -0.00 0.09 0.30 -0.51 4.44 4.32 2pneA1 PRO 71 HB2 0.00 0.11 0.04 -0.04 2.28 2.39 2pneA1 PRO 71 HB3 0.00 -0.01 0.08 -0.04 2.02 2.06 2pneA1 PRO 71 HG2 0.00 0.10 -0.05 -0.04 2.03 2.05 2pneA1 PRO 71 HG3 0.00 0.01 0.05 -0.04 2.03 2.05 2pneA1 PRO 71 HD2 0.00 0.05 0.29 -0.04 3.68 3.98 2pneA1 PRO 71 HD3 0.00 0.11 0.17 -0.04 3.65 3.89 2pneA1 LYS 72 H -0.00 0.08 0.04 -0.55 8.42 7.98 2pneA1 LYS 72 HA -0.00 0.01 0.36 -0.75 4.32 3.93 2pneA1 LYS 72 HB2 -0.00 0.21 0.07 -0.04 1.87 2.10 2pneA1 LYS 72 HB3 -0.00 -0.07 0.14 -0.04 1.79 1.82 2pneA1 LYS 72 HG2 -0.00 -0.11 0.04 -0.04 1.46 1.35 2pneA1 LYS 72 HG3 -0.00 0.08 -0.33 -0.04 1.46 1.17 2pneA1 LYS 72 HD2 -0.00 -0.04 -0.04 -0.04 1.69 1.57 2pneA1 LYS 72 HD3 -0.00 0.05 -0.06 -0.04 1.68 1.62 2pneA1 LYS 72 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.94 2pneA1 LYS 72 HE3 -0.00 -0.01 0.06 -0.04 2.99 3.00 2pneA1 GLY 73 H 0.00 0.55 0.06 -0.55 8.43 8.50 2pneA1 GLY 73 HA2 0.00 0.08 0.50 -0.51 4.01 4.08 2pneA1 GLY 73 HA3 0.00 0.14 -0.19 -0.51 4.01 3.45 2pneA1 ALA 74 H 0.00 0.10 0.07 -0.55 8.40 8.03 2pneA1 ALA 74 HA 0.00 0.06 0.54 -0.75 4.34 4.19 2pneA1 ALA 74 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 2pneA1 ASP 75 H 0.00 0.09 0.16 -0.55 8.40 8.11 2pneA1 ASP 75 HA 0.01 -0.00 0.65 -0.75 4.63 4.53 2pneA1 ASP 75 HB2 0.00 -0.05 0.07 -0.04 2.71 2.69 2pneA1 ASP 75 HB3 0.01 0.24 0.05 -0.04 2.70 2.96 2pneA1 GLY 76 H 0.02 0.51 0.07 -0.55 8.43 8.48 2pneA1 GLY 76 HA2 0.01 0.11 0.47 -0.51 4.01 4.09 2pneA1 GLY 76 HA3 0.02 0.14 -0.21 -0.51 4.01 3.45 2pneA1 ALA 77 H 0.01 0.09 0.07 -0.55 8.40 8.02 2pneA1 ALA 77 HA 0.01 0.17 0.73 -0.75 4.34 4.50 2pneA1 ALA 77 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 2pneA1 PRO 78 HA 0.04 0.00 0.41 -0.51 4.44 4.37 2pneA1 PRO 78 HB2 0.02 0.18 -0.04 -0.04 2.28 2.40 2pneA1 PRO 78 HB3 0.03 -0.06 0.15 -0.04 2.02 2.10 2pneA1 PRO 78 HG2 0.01 0.03 0.01 -0.04 2.03 2.05 2pneA1 PRO 78 HG3 0.01 0.02 0.07 -0.04 2.03 2.10 2pneA1 PRO 78 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 2pneA1 PRO 78 HD3 0.01 0.16 0.21 -0.04 3.65 3.99 2pneA1 GLY 79 H 0.03 0.59 0.10 -0.55 8.43 8.61 2pneA1 GLY 79 HA2 0.01 0.15 0.46 -0.51 4.01 4.11 2pneA1 GLY 79 HA3 0.01 0.10 -0.29 -0.51 4.01 3.32 2pneA1 ALA 80 H 0.00 0.09 0.02 -0.55 8.40 7.96 2pneA1 ALA 80 HA 0.01 0.15 0.31 -0.75 4.34 4.05 2pneA1 ALA 80 HB3 0.00 0.01 0.11 -0.04 1.41 1.48 2pneA1 PRO 81 HA 0.01 0.02 0.20 -0.51 4.44 4.16 2pneA1 PRO 81 HB2 0.01 0.16 0.02 -0.04 2.28 2.43 2pneA1 PRO 81 HB3 0.01 -0.03 0.03 -0.04 2.02 1.99 2pneA1 PRO 81 HG2 0.01 0.02 0.06 -0.04 2.03 2.08 2pneA1 PRO 81 HG3 0.01 0.08 0.06 -0.04 2.03 2.13 2pneA1 PRO 81 HD2 0.01 0.05 0.14 -0.04 3.68 3.84 2pneA1 PRO 81 HD3 0.01 0.32 0.16 -0.04 3.65 4.10